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 1zea_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKTPGETVRI ScKASGYTFT TYGMSWVKQT PGKGFKWMGW DATA SEQUENCE ITYSGVPTYA DDFKGRFAFS LETSASTAYL QLKNEDTATY FcARRSXXXF DATA SEQUENCE DVWGTGTTVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS QTVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.029 176.000 0.048 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 2 I N 2.831 123.430 120.570 0.047 0.000 2.416 2 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 2 I C -0.198 175.960 176.117 0.068 0.000 1.051 2 I CA 0.358 61.707 61.300 0.082 0.000 1.375 2 I CB 0.955 38.958 38.000 0.006 0.000 1.407 2 I HN 0.170 nan 8.210 nan 0.000 0.516 3 Q N 6.447 126.311 119.800 0.107 0.000 2.418 3 Q HA 0.598 4.938 4.340 -0.000 0.000 0.282 3 Q C -1.417 174.644 176.000 0.102 0.000 1.044 3 Q CA -0.868 54.984 55.803 0.081 0.000 0.813 3 Q CB 3.225 31.996 28.738 0.056 0.000 1.428 3 Q HN 0.520 nan 8.270 nan 0.000 0.402 4 L N 1.930 123.202 121.223 0.082 0.000 2.345 4 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 4 L C -1.054 175.850 176.870 0.056 0.000 0.999 4 L CA -0.850 54.030 54.840 0.067 0.000 0.849 4 L CB 1.676 43.764 42.059 0.048 0.000 1.220 4 L HN 0.318 nan 8.230 nan 0.000 0.422 5 V N 3.654 123.589 119.914 0.034 0.000 2.370 5 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 5 V C 0.059 176.176 176.094 0.037 0.000 1.029 5 V CA -0.517 61.805 62.300 0.037 0.000 0.870 5 V CB 1.499 33.335 31.823 0.022 0.000 0.984 5 V HN 0.727 nan 8.190 nan 0.000 0.451 6 Q N 2.097 121.934 119.800 0.061 0.000 2.215 6 Q HA 0.523 4.863 4.340 -0.000 0.000 0.256 6 Q C 0.306 176.349 176.000 0.071 0.000 0.972 6 Q CA -0.594 55.258 55.803 0.082 0.000 0.889 6 Q CB 1.829 30.636 28.738 0.114 0.000 1.281 6 Q HN 0.877 nan 8.270 nan 0.000 0.456 7 S N -0.146 115.607 115.700 0.089 0.000 2.589 7 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 7 S C 0.562 175.193 174.600 0.053 0.000 1.342 7 S CA -0.539 57.703 58.200 0.070 0.000 1.005 7 S CB 0.444 63.695 63.200 0.085 0.000 0.909 7 S HN 0.710 nan 8.310 nan 0.000 0.555 8 G N 0.760 109.580 108.800 0.035 0.000 2.684 8 G HA2 0.453 4.413 3.960 -0.000 0.000 0.255 8 G HA3 0.453 4.413 3.960 -0.000 0.000 0.255 8 G C -2.346 172.564 174.900 0.017 0.000 1.219 8 G CA -1.405 43.706 45.100 0.020 0.000 0.901 8 G HN 0.698 nan 8.290 nan 0.000 0.548 9 P HA 0.148 nan 4.420 nan 0.000 0.269 9 P C -0.674 176.624 177.300 -0.004 0.000 1.209 9 P CA 0.334 63.435 63.100 0.001 0.000 0.776 9 P CB 1.156 32.847 31.700 -0.016 0.000 0.876 10 E N 1.315 121.517 120.200 0.004 0.000 2.312 10 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 10 E C -0.949 175.646 176.600 -0.008 0.000 0.894 10 E CA -0.990 55.407 56.400 -0.005 0.000 0.773 10 E CB 2.350 32.049 29.700 -0.001 0.000 1.241 10 E HN 0.293 nan 8.360 nan 0.000 0.432 11 L N 1.658 122.870 121.223 -0.019 0.000 2.376 11 L HA 0.473 4.812 4.340 -0.000 0.000 0.275 11 L C -1.311 175.554 176.870 -0.008 0.000 0.987 11 L CA -0.317 54.513 54.840 -0.017 0.000 0.828 11 L CB 1.039 43.073 42.059 -0.040 0.000 1.249 11 L HN 0.277 nan 8.230 nan 0.000 0.409 12 K N 2.174 122.577 120.400 0.005 0.000 2.444 12 K HA 0.700 5.020 4.320 -0.000 0.000 0.252 12 K C -0.734 175.877 176.600 0.018 0.000 0.993 12 K CA -0.576 55.713 56.287 0.002 0.000 0.847 12 K CB 2.103 34.598 32.500 -0.008 0.000 1.340 12 K HN 0.740 nan 8.250 nan 0.000 0.446 13 T N -1.569 112.993 114.554 0.013 0.000 2.945 13 T HA 0.522 4.872 4.350 -0.000 0.000 0.286 13 T C -2.651 172.056 174.700 0.012 0.000 1.025 13 T CA -2.415 59.700 62.100 0.024 0.000 1.039 13 T CB 1.407 70.287 68.868 0.020 0.000 1.068 13 T HN 0.092 nan 8.240 nan 0.000 0.497 14 P HA 0.277 nan 4.420 nan 0.000 0.264 14 P C 1.151 178.445 177.300 -0.009 0.000 1.183 14 P CA 1.324 64.429 63.100 0.008 0.000 0.763 14 P CB 0.173 31.883 31.700 0.017 0.000 0.807 15 G N 1.298 110.083 108.800 -0.025 0.000 2.241 15 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 15 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 15 G C 0.262 175.133 174.900 -0.049 0.000 0.998 15 G CA -0.226 44.851 45.100 -0.037 0.000 0.621 15 G HN 0.536 nan 8.290 nan 0.000 0.519 16 E N 0.201 120.374 120.200 -0.045 0.000 2.385 16 E HA 0.579 4.929 4.350 -0.000 0.000 0.254 16 E C -0.146 176.407 176.600 -0.078 0.000 1.228 16 E CA 0.070 56.438 56.400 -0.053 0.000 0.956 16 E CB 0.704 30.380 29.700 -0.040 0.000 1.116 16 E HN 0.136 nan 8.360 nan 0.000 0.507 17 T N 0.416 114.920 114.554 -0.083 0.000 2.912 17 T HA 0.477 4.827 4.350 -0.000 0.000 0.288 17 T C -1.207 173.432 174.700 -0.101 0.000 1.030 17 T CA -0.575 61.459 62.100 -0.109 0.000 1.020 17 T CB 1.679 70.480 68.868 -0.111 0.000 1.056 17 T HN 0.163 nan 8.240 nan 0.000 0.480 18 V N 2.295 122.134 119.914 -0.125 0.000 2.925 18 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 18 V C -1.379 174.641 176.094 -0.123 0.000 1.104 18 V CA -0.977 61.259 62.300 -0.107 0.000 0.954 18 V CB 2.204 33.968 31.823 -0.098 0.000 1.022 18 V HN 0.823 nan 8.190 nan 0.000 0.427 19 R N 5.233 125.679 120.500 -0.089 0.000 2.502 19 R HA 0.662 5.002 4.340 -0.000 0.000 0.300 19 R C -1.637 174.659 176.300 -0.007 0.000 0.984 19 R CA -0.551 55.505 56.100 -0.073 0.000 0.882 19 R CB 1.558 31.805 30.300 -0.088 0.000 1.180 19 R HN 0.760 nan 8.270 nan 0.000 0.444 20 I N 2.939 123.508 120.570 -0.001 0.000 2.460 20 I HA 0.342 4.512 4.170 -0.000 0.000 0.298 20 I C 0.138 176.399 176.117 0.240 0.000 0.989 20 I CA -0.660 60.686 61.300 0.078 0.000 1.173 20 I CB 2.122 40.130 38.000 0.012 0.000 1.338 20 I HN 0.669 nan 8.210 nan 0.000 0.456 21 S N 3.827 119.683 115.700 0.261 0.000 2.607 21 S HA 0.675 5.145 4.470 -0.000 0.000 0.303 21 S C -0.835 173.875 174.600 0.184 0.000 1.086 21 S CA -0.764 57.566 58.200 0.216 0.000 0.995 21 S CB 2.033 65.329 63.200 0.160 0.000 1.084 21 S HN 0.798 nan 8.310 nan 0.000 0.507 22 c N 2.421 121.056 118.600 0.059 0.000 2.679 22 c HA 0.640 5.209 4.570 -0.000 0.000 0.354 22 c C -0.783 173.246 174.090 -0.101 0.000 1.067 22 c CA -0.502 55.831 56.329 0.007 0.000 1.317 22 c CB -0.225 42.241 42.510 -0.073 0.000 1.843 22 c HN 1.067 nan 8.230 nan 0.000 0.459 23 K N 4.571 124.914 120.400 -0.095 0.000 2.240 23 K HA 0.732 5.052 4.320 -0.000 0.000 0.271 23 K C -0.008 176.535 176.600 -0.096 0.000 1.018 23 K CA -0.095 56.098 56.287 -0.157 0.000 0.874 23 K CB 1.426 33.850 32.500 -0.128 0.000 1.098 23 K HN 0.870 nan 8.250 nan 0.000 0.458 24 A N 2.632 125.371 122.820 -0.135 0.000 2.310 24 A HA 0.517 4.837 4.320 -0.000 0.000 0.299 24 A C -0.620 176.879 177.584 -0.141 0.000 1.147 24 A CA -0.475 51.523 52.037 -0.065 0.000 0.818 24 A CB 0.727 19.678 19.000 -0.082 0.000 1.096 24 A HN 0.793 nan 8.150 nan 0.000 0.495 25 S N 0.244 115.916 115.700 -0.047 0.000 2.569 25 S HA 0.742 5.212 4.470 -0.000 0.000 0.280 25 S C 0.472 175.099 174.600 0.047 0.000 1.111 25 S CA 0.107 58.280 58.200 -0.045 0.000 0.887 25 S CB 1.380 64.570 63.200 -0.016 0.000 1.095 25 S HN 2.593 nan 8.310 nan 0.000 0.476 26 G N 0.138 108.958 108.800 0.033 0.000 2.195 26 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.246 26 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.246 26 G C -0.266 174.746 174.900 0.188 0.000 0.984 26 G CA 0.803 45.964 45.100 0.103 0.000 0.633 26 G HN 2.136 nan 8.290 nan 0.000 0.525 27 Y N -1.781 118.524 120.300 0.007 0.000 2.656 27 Y HA 0.702 5.252 4.550 -0.000 0.000 0.334 27 Y C -0.161 175.782 175.900 0.071 0.000 1.179 27 Y CA -0.849 57.264 58.100 0.022 0.000 1.050 27 Y CB 0.393 38.831 38.460 -0.037 0.000 1.308 27 Y HN 0.139 nan 8.280 nan 0.000 0.456 28 T N 4.068 118.683 114.554 0.101 0.000 2.751 28 T HA 0.053 4.403 4.350 -0.000 0.000 0.290 28 T C 0.618 175.333 174.700 0.025 0.000 0.919 28 T CA 0.039 62.169 62.100 0.049 0.000 1.136 28 T CB -0.205 68.745 68.868 0.137 0.000 0.875 28 T HN 0.643 nan 8.240 nan 0.000 0.532 29 F N 4.110 123.876 119.950 -0.307 0.000 2.115 29 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 29 F C 2.488 178.337 175.800 0.082 0.000 1.092 29 F CA 2.059 59.913 58.000 -0.243 0.000 1.245 29 F CB -0.632 38.249 39.000 -0.199 0.000 0.995 29 F HN 0.607 nan 8.300 nan 0.000 0.481 30 T N -3.325 111.277 114.554 0.080 0.000 3.160 30 T HA -0.032 4.318 4.350 -0.000 0.000 0.257 30 T C 1.445 176.210 174.700 0.109 0.000 1.147 30 T CA 0.894 63.025 62.100 0.052 0.000 1.064 30 T CB -1.137 67.855 68.868 0.206 0.000 0.949 30 T HN 0.444 nan 8.240 nan 0.000 0.526 31 T N -2.360 112.305 114.554 0.185 0.000 3.086 31 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 31 T C -0.328 174.458 174.700 0.143 0.000 1.074 31 T CA -0.417 61.784 62.100 0.167 0.000 0.988 31 T CB -0.368 68.635 68.868 0.225 0.000 0.988 31 T HN 0.393 nan 8.240 nan 0.000 0.530 32 Y N 0.764 121.090 120.300 0.043 0.000 2.457 32 Y HA 0.629 5.179 4.550 -0.000 0.000 0.343 32 Y C 0.733 176.625 175.900 -0.015 0.000 0.994 32 Y CA -1.629 56.469 58.100 -0.003 0.000 1.031 32 Y CB 1.663 40.107 38.460 -0.028 0.000 1.246 32 Y HN 0.208 nan 8.280 nan 0.000 0.449 33 G N 2.009 110.910 108.800 0.168 0.000 2.491 33 G HA2 0.349 4.309 3.960 -0.000 0.000 0.242 33 G HA3 0.349 4.309 3.960 -0.000 0.000 0.242 33 G C -0.788 174.231 174.900 0.198 0.000 1.266 33 G CA -0.348 44.932 45.100 0.301 0.000 0.844 33 G HN 0.480 nan 8.290 nan 0.000 0.571 34 M N 1.631 121.343 119.600 0.186 0.000 2.181 34 M HA 0.500 4.980 4.480 -0.000 0.000 0.323 34 M C -0.134 176.130 176.300 -0.060 0.000 1.004 34 M CA -0.236 55.046 55.300 -0.030 0.000 0.941 34 M CB 1.689 34.198 32.600 -0.151 0.000 1.579 34 M HN 0.358 nan 8.290 nan 0.000 0.427 35 S N 3.205 118.821 115.700 -0.140 0.000 2.690 35 S HA 0.703 5.173 4.470 -0.000 0.000 0.291 35 S C -1.631 172.616 174.600 -0.589 0.000 1.138 35 S CA -0.391 57.727 58.200 -0.137 0.000 1.013 35 S CB 0.774 64.139 63.200 0.274 0.000 1.053 35 S HN 0.718 nan 8.310 nan 0.000 0.539 36 W N 0.746 121.773 121.300 -0.455 0.000 2.656 36 W HA 0.649 5.309 4.660 -0.000 0.000 0.327 36 W C -1.215 175.149 176.519 -0.259 0.000 1.041 36 W CA -0.559 56.580 57.345 -0.343 0.000 1.229 36 W CB 1.393 30.583 29.460 -0.451 0.000 1.397 36 W HN 0.270 nan 8.180 nan 0.000 0.479 37 V N 3.257 123.304 119.914 0.222 0.000 2.638 37 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 37 V C -0.447 175.883 176.094 0.393 0.000 1.052 37 V CA -1.546 60.914 62.300 0.266 0.000 0.885 37 V CB 1.787 33.779 31.823 0.281 0.000 0.999 37 V HN 0.418 nan 8.190 nan 0.000 0.424 38 K N 3.821 124.370 120.400 0.249 0.000 2.185 38 K HA 0.575 4.895 4.320 -0.000 0.000 0.269 38 K C -0.692 175.977 176.600 0.115 0.000 0.987 38 K CA -0.469 55.833 56.287 0.026 0.000 0.865 38 K CB 1.445 33.947 32.500 0.005 0.000 1.090 38 K HN 0.795 nan 8.250 nan 0.000 0.450 39 Q N 2.840 122.632 119.800 -0.013 0.000 2.340 39 Q HA 0.306 4.646 4.340 -0.000 0.000 0.268 39 Q C -1.468 174.443 176.000 -0.148 0.000 1.031 39 Q CA -0.659 55.090 55.803 -0.089 0.000 0.804 39 Q CB 1.871 30.550 28.738 -0.098 0.000 1.286 39 Q HN 0.800 nan 8.270 nan 0.000 0.448 40 T N 0.239 114.714 114.554 -0.133 0.000 2.906 40 T HA 0.517 4.867 4.350 -0.000 0.000 0.295 40 T C -2.043 172.606 174.700 -0.086 0.000 1.061 40 T CA -1.585 60.466 62.100 -0.082 0.000 1.000 40 T CB 1.602 70.457 68.868 -0.023 0.000 1.103 40 T HN 0.471 nan 8.240 nan 0.000 0.486 41 P HA 0.093 nan 4.420 nan 0.000 0.222 41 P C 1.089 178.376 177.300 -0.022 0.000 1.147 41 P CA 0.855 63.930 63.100 -0.042 0.000 0.790 41 P CB -0.205 31.486 31.700 -0.014 0.000 0.780 42 G N -0.732 108.065 108.800 -0.005 0.000 3.690 42 G HA2 0.144 4.104 3.960 -0.000 0.000 0.283 42 G HA3 0.144 4.104 3.960 -0.000 0.000 0.283 42 G C 1.014 175.925 174.900 0.019 0.000 1.057 42 G CA -0.150 44.957 45.100 0.012 0.000 0.821 42 G HN 0.101 nan 8.290 nan 0.000 0.526 43 K N -0.854 119.551 120.400 0.009 0.000 2.552 43 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 43 K C 1.115 177.731 176.600 0.026 0.000 1.785 43 K CA 0.426 56.733 56.287 0.034 0.000 1.076 43 K CB 1.614 34.150 32.500 0.059 0.000 1.559 43 K HN 0.556 nan 8.250 nan 0.000 0.591 44 G N 1.934 110.707 108.800 -0.044 0.000 2.512 44 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.240 44 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.240 44 G C -0.759 174.064 174.900 -0.129 0.000 1.246 44 G CA -0.415 44.613 45.100 -0.121 0.000 0.919 44 G HN 0.009 nan 8.290 nan 0.000 0.577 45 F N 1.940 121.955 119.950 0.108 0.000 2.404 45 F HA 0.655 5.182 4.527 -0.000 0.000 0.345 45 F C 0.949 176.863 175.800 0.191 0.000 1.110 45 F CA -0.103 57.988 58.000 0.151 0.000 1.130 45 F CB 1.825 40.916 39.000 0.150 0.000 1.129 45 F HN 0.150 nan 8.300 nan 0.000 0.500 46 K N 3.297 123.951 120.400 0.423 0.000 2.507 46 K HA 0.082 4.402 4.320 -0.000 0.000 0.252 46 K C -1.434 175.401 176.600 0.393 0.000 0.943 46 K CA -0.641 55.883 56.287 0.395 0.000 0.808 46 K CB 1.955 34.688 32.500 0.387 0.000 1.142 46 K HN 0.741 nan 8.250 nan 0.000 0.426 47 W N 5.512 126.942 121.300 0.216 0.000 2.356 47 W HA 0.093 4.753 4.660 -0.000 0.000 0.311 47 W C 0.662 177.260 176.519 0.130 0.000 1.328 47 W CA 0.062 57.502 57.345 0.158 0.000 1.251 47 W CB 0.494 30.063 29.460 0.180 0.000 1.280 47 W HN 0.651 nan 8.180 nan 0.000 0.524 48 M N 5.243 124.558 119.600 -0.475 0.000 2.476 48 M HA 0.292 4.772 4.480 -0.000 0.000 0.262 48 M C 1.135 177.135 176.300 -0.500 0.000 1.111 48 M CA 1.114 56.001 55.300 -0.690 0.000 1.127 48 M CB -0.112 31.971 32.600 -0.862 0.000 1.376 48 M HN 0.626 nan 8.290 nan 0.000 0.465 49 G N -0.050 107.958 108.800 -1.321 0.000 2.340 49 G HA2 0.143 4.103 3.960 -0.000 0.000 0.282 49 G HA3 0.143 4.103 3.960 -0.000 0.000 0.282 49 G C -2.477 172.051 174.900 -0.620 0.000 1.312 49 G CA -0.573 43.873 45.100 -1.089 0.000 0.942 49 G HN 0.384 nan 8.290 nan 0.000 0.495 50 W N -0.950 120.185 121.300 -0.276 0.000 3.005 50 W HA 0.831 5.491 4.660 -0.000 0.000 0.343 50 W C -1.088 175.413 176.519 -0.030 0.000 1.243 50 W CA -0.718 56.523 57.345 -0.173 0.000 1.186 50 W CB 0.672 30.216 29.460 0.141 0.000 1.453 50 W HN 1.005 nan 8.180 nan 0.000 0.575 51 I N 0.468 121.010 120.570 -0.048 0.000 4.499 51 I HA 0.553 4.723 4.170 -0.000 0.000 0.204 51 I C 0.977 176.959 176.117 -0.225 0.000 0.872 51 I CA 0.141 61.285 61.300 -0.259 0.000 1.678 51 I CB 1.694 39.706 38.000 0.019 0.000 1.189 51 I HN 0.596 nan 8.210 nan 0.000 0.376 52 T N -2.706 111.848 114.554 -0.001 0.000 3.191 52 T HA 0.097 4.447 4.350 -0.000 0.000 0.285 52 T C 0.684 175.395 174.700 0.018 0.000 0.887 52 T CA -0.142 61.889 62.100 -0.116 0.000 0.881 52 T CB -0.270 68.303 68.868 -0.491 0.000 1.217 52 T HN 0.601 nan 8.240 nan 0.000 0.591 53 Y N 3.057 123.343 120.300 -0.024 0.000 2.353 53 Y HA 0.280 4.830 4.550 -0.000 0.000 0.294 53 Y C 2.479 178.388 175.900 0.015 0.000 1.135 53 Y CA 1.206 59.310 58.100 0.008 0.000 1.176 53 Y CB 0.165 38.635 38.460 0.017 0.000 1.124 53 Y HN 0.291 nan 8.280 nan 0.000 0.537 54 S N -1.008 114.605 115.700 -0.144 0.000 2.478 54 S HA 0.230 4.700 4.470 -0.000 0.000 0.222 54 S C 1.827 176.349 174.600 -0.131 0.000 1.008 54 S CA 0.612 58.690 58.200 -0.203 0.000 0.928 54 S CB -0.347 62.814 63.200 -0.064 0.000 0.781 54 S HN 0.923 nan 8.310 nan 0.000 0.518 55 G N 0.530 109.280 108.800 -0.083 0.000 2.179 55 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 55 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 55 G C 0.044 174.909 174.900 -0.059 0.000 0.977 55 G CA 0.138 45.214 45.100 -0.040 0.000 0.641 55 G HN 0.763 nan 8.290 nan 0.000 0.533 56 V N 3.191 123.034 119.914 -0.118 0.000 2.488 56 V HA 0.476 4.596 4.120 -0.000 0.000 0.277 56 V C -1.095 174.836 176.094 -0.271 0.000 1.046 56 V CA -1.014 61.197 62.300 -0.148 0.000 0.986 56 V CB 1.383 33.122 31.823 -0.140 0.000 0.989 56 V HN 0.288 nan 8.190 nan 0.000 0.475 57 P HA 0.410 nan 4.420 nan 0.000 0.287 57 P C -0.729 176.296 177.300 -0.459 0.000 1.270 57 P CA -0.441 62.459 63.100 -0.333 0.000 0.844 57 P CB 1.592 33.133 31.700 -0.265 0.000 1.068 58 T N 2.280 116.503 114.554 -0.551 0.000 2.881 58 T HA 0.426 4.776 4.350 -0.000 0.000 0.291 58 T C -0.942 173.607 174.700 -0.253 0.000 0.990 58 T CA -0.094 61.832 62.100 -0.290 0.000 0.976 58 T CB 0.171 68.973 68.868 -0.109 0.000 0.970 58 T HN 0.154 nan 8.240 nan 0.000 0.438 59 Y N 1.527 121.881 120.300 0.090 0.000 2.341 59 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 59 Y C 0.712 176.708 175.900 0.160 0.000 1.014 59 Y CA -1.143 56.996 58.100 0.065 0.000 1.111 59 Y CB 1.015 39.438 38.460 -0.063 0.000 1.194 59 Y HN 0.778 nan 8.280 nan 0.000 0.462 60 A N 2.105 125.123 122.820 0.329 0.000 2.445 60 A HA 0.064 4.384 4.320 -0.000 0.000 0.242 60 A C 0.966 178.743 177.584 0.322 0.000 1.075 60 A CA -0.347 51.935 52.037 0.408 0.000 0.777 60 A CB 0.188 19.492 19.000 0.507 0.000 1.013 60 A HN 0.888 nan 8.150 nan 0.000 0.493 61 D N 0.797 121.340 120.400 0.239 0.000 2.158 61 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 61 D C 0.769 177.082 176.300 0.022 0.000 0.995 61 D CA 1.776 55.853 54.000 0.128 0.000 0.846 61 D CB -0.093 40.769 40.800 0.103 0.000 0.941 61 D HN 0.617 nan 8.370 nan 0.000 0.456 62 D N -0.882 119.483 120.400 -0.059 0.000 2.371 62 D HA -0.071 4.569 4.640 -0.000 0.000 0.221 62 D C 0.590 176.409 176.300 -0.802 0.000 0.986 62 D CA 0.370 54.139 54.000 -0.386 0.000 0.899 62 D CB -0.060 40.437 40.800 -0.505 0.000 0.902 62 D HN 0.302 nan 8.370 nan 0.000 0.530 63 F N 0.200 120.073 119.950 -0.128 0.000 2.791 63 F HA 0.249 4.776 4.527 -0.000 0.000 0.316 63 F C 0.507 176.217 175.800 -0.149 0.000 1.134 63 F CA -0.524 57.249 58.000 -0.378 0.000 1.222 63 F CB 0.525 39.166 39.000 -0.599 0.000 1.034 63 F HN -0.451 nan 8.300 nan 0.000 0.516 64 K N 0.962 121.369 120.400 0.012 0.000 2.262 64 K HA 0.608 4.928 4.320 -0.000 0.000 0.282 64 K C 0.652 177.208 176.600 -0.073 0.000 1.066 64 K CA 0.233 56.465 56.287 -0.091 0.000 0.901 64 K CB 1.202 33.699 32.500 -0.006 0.000 1.089 64 K HN 0.380 nan 8.250 nan 0.000 0.476 65 G N 2.682 111.391 108.800 -0.152 0.000 1.937 65 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.075 65 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.075 65 G C 0.477 175.304 174.900 -0.121 0.000 2.264 65 G CA -0.706 44.337 45.100 -0.094 0.000 1.288 65 G HN 0.525 nan 8.290 nan 0.000 0.396 66 R N 0.156 120.613 120.500 -0.071 0.000 2.313 66 R HA 0.326 4.666 4.340 -0.000 0.000 0.199 66 R C -0.187 175.790 176.300 -0.539 0.000 0.958 66 R CA 0.401 56.313 56.100 -0.313 0.000 1.047 66 R CB -0.104 29.932 30.300 -0.441 0.000 0.955 66 R HN 0.233 nan 8.270 nan 0.000 0.481 67 F N 0.146 119.952 119.950 -0.240 0.000 2.480 67 F HA 0.586 5.113 4.527 -0.000 0.000 0.329 67 F C 0.139 175.671 175.800 -0.446 0.000 1.091 67 F CA -1.339 56.503 58.000 -0.264 0.000 0.972 67 F CB 1.635 40.553 39.000 -0.137 0.000 1.150 67 F HN -0.207 nan 8.300 nan 0.000 0.467 68 A N 2.660 125.401 122.820 -0.132 0.000 2.427 68 A HA 0.808 5.128 4.320 -0.000 0.000 0.298 68 A C -1.819 175.819 177.584 0.090 0.000 1.036 68 A CA -0.519 51.469 52.037 -0.081 0.000 0.701 68 A CB 0.622 19.581 19.000 -0.068 0.000 1.250 68 A HN 0.450 nan 8.150 nan 0.000 0.412 69 F N 1.609 121.708 119.950 0.249 0.000 2.443 69 F HA 0.769 5.296 4.527 -0.000 0.000 0.335 69 F C 0.922 176.812 175.800 0.149 0.000 1.104 69 F CA -0.780 57.284 58.000 0.106 0.000 1.013 69 F CB 1.994 41.034 39.000 0.065 0.000 1.136 69 F HN 0.688 nan 8.300 nan 0.000 0.470 70 S N 2.571 118.514 115.700 0.405 0.000 2.705 70 S HA 0.953 5.423 4.470 -0.000 0.000 0.280 70 S C -1.336 173.502 174.600 0.395 0.000 1.174 70 S CA -0.939 57.458 58.200 0.327 0.000 0.823 70 S CB 2.091 65.440 63.200 0.249 0.000 1.162 70 S HN 0.505 nan 8.310 nan 0.000 0.487 71 L N 0.097 121.526 121.223 0.343 0.000 2.359 71 L HA 0.703 5.043 4.340 -0.000 0.000 0.256 71 L C -0.811 176.233 176.870 0.291 0.000 1.026 71 L CA -0.582 54.458 54.840 0.333 0.000 0.828 71 L CB 2.225 44.488 42.059 0.340 0.000 1.406 71 L HN 0.912 nan 8.230 nan 0.000 0.413 72 E N 0.005 120.308 120.200 0.173 0.000 2.761 72 E HA 0.126 4.476 4.350 -0.000 0.000 0.266 72 E C 0.314 176.894 176.600 -0.034 0.000 1.097 72 E CA 0.012 56.485 56.400 0.121 0.000 0.773 72 E CB 1.146 30.971 29.700 0.207 0.000 1.453 72 E HN 0.791 nan 8.360 nan 0.000 0.388 73 T N -0.784 113.809 114.554 0.064 0.000 2.833 73 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 73 T C 1.858 176.544 174.700 -0.023 0.000 1.054 73 T CA 1.649 63.797 62.100 0.079 0.000 1.135 73 T CB -0.249 68.752 68.868 0.221 0.000 0.869 73 T HN 0.283 nan 8.240 nan 0.000 0.466 74 S N 2.029 117.722 115.700 -0.011 0.000 2.419 74 S HA 0.191 4.661 4.470 -0.000 0.000 0.233 74 S C 1.999 176.556 174.600 -0.071 0.000 1.016 74 S CA 0.577 58.764 58.200 -0.021 0.000 0.974 74 S CB -0.603 62.596 63.200 -0.001 0.000 0.786 74 S HN 0.813 nan 8.310 nan 0.000 0.492 75 A N 0.336 123.082 122.820 -0.123 0.000 2.465 75 A HA 0.655 4.975 4.320 -0.000 0.000 0.255 75 A C 0.912 178.298 177.584 -0.331 0.000 1.274 75 A CA 0.109 52.048 52.037 -0.163 0.000 0.920 75 A CB -0.362 18.579 19.000 -0.098 0.000 1.033 75 A HN 0.524 nan 8.150 nan 0.000 0.516 76 S N 0.394 115.803 115.700 -0.485 0.000 3.486 76 S HA -0.138 4.332 4.470 -0.000 0.000 0.371 76 S C 0.241 174.088 174.600 -1.255 0.000 1.001 76 S CA 1.236 58.869 58.200 -0.945 0.000 1.164 76 S CB -1.724 61.184 63.200 -0.486 0.000 0.911 76 S HN 0.736 nan 8.310 nan 0.000 0.472 77 T N 1.353 115.222 114.554 -1.142 0.000 2.841 77 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 77 T C -0.005 174.314 174.700 -0.635 0.000 1.000 77 T CA 0.020 61.636 62.100 -0.806 0.000 0.977 77 T CB 1.896 70.394 68.868 -0.618 0.000 0.979 77 T HN 0.508 nan 8.240 nan 0.000 0.446 78 A N 2.698 125.349 122.820 -0.281 0.000 2.317 78 A HA 0.817 5.137 4.320 -0.000 0.000 0.327 78 A C -1.540 176.054 177.584 0.016 0.000 1.178 78 A CA -0.598 51.511 52.037 0.120 0.000 0.817 78 A CB 0.567 19.776 19.000 0.347 0.000 1.189 78 A HN 0.780 nan 8.150 nan 0.000 0.489 79 Y N 0.794 121.337 120.300 0.405 0.000 2.468 79 Y HA 0.605 5.155 4.550 -0.000 0.000 0.342 79 Y C -0.113 175.809 175.900 0.036 0.000 1.021 79 Y CA -0.940 57.302 58.100 0.237 0.000 1.079 79 Y CB 2.026 40.551 38.460 0.108 0.000 1.226 79 Y HN 0.587 nan 8.280 nan 0.000 0.460 80 L N 3.881 125.007 121.223 -0.162 0.000 2.372 80 L HA 0.519 4.859 4.340 -0.000 0.000 0.274 80 L C -1.267 175.452 176.870 -0.250 0.000 0.988 80 L CA -0.479 54.032 54.840 -0.548 0.000 0.833 80 L CB 1.747 42.870 42.059 -1.560 0.000 1.236 80 L HN 0.831 nan 8.230 nan 0.000 0.410 81 Q N 4.451 124.166 119.800 -0.143 0.000 2.297 81 Q HA 0.725 5.065 4.340 -0.000 0.000 0.268 81 Q C -1.934 173.931 176.000 -0.225 0.000 1.045 81 Q CA -0.731 54.975 55.803 -0.160 0.000 0.861 81 Q CB 2.316 30.981 28.738 -0.122 0.000 1.344 81 Q HN 0.596 nan 8.270 nan 0.000 0.452 82 L N 2.079 123.238 121.223 -0.106 0.000 2.556 82 L HA 0.534 4.874 4.340 -0.000 0.000 0.257 82 L C -1.233 175.623 176.870 -0.023 0.000 0.955 82 L CA -0.842 53.954 54.840 -0.074 0.000 0.850 82 L CB 2.008 44.038 42.059 -0.049 0.000 1.398 82 L HN 0.742 nan 8.230 nan 0.000 0.412 83 K N 1.364 121.773 120.400 0.016 0.000 2.328 83 K HA 0.432 4.752 4.320 -0.000 0.000 0.246 83 K C 0.539 177.184 176.600 0.075 0.000 0.955 83 K CA -0.810 55.504 56.287 0.044 0.000 0.817 83 K CB 1.617 34.152 32.500 0.058 0.000 1.208 83 K HN 0.385 nan 8.250 nan 0.000 0.432 84 N N 1.311 120.054 118.700 0.072 0.000 2.091 84 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 84 N C 0.746 176.318 175.510 0.104 0.000 1.021 84 N CA 1.679 54.780 53.050 0.086 0.000 0.862 84 N CB 0.044 38.579 38.487 0.080 0.000 1.018 84 N HN 0.519 nan 8.380 nan 0.000 0.429 85 E N 0.162 120.426 120.200 0.107 0.000 2.409 85 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 85 E C 0.503 177.212 176.600 0.182 0.000 1.024 85 E CA 0.568 57.043 56.400 0.125 0.000 0.861 85 E CB 0.011 29.776 29.700 0.109 0.000 0.788 85 E HN 0.367 nan 8.360 nan 0.000 0.521 86 D N 0.130 120.657 120.400 0.213 0.000 2.363 86 D HA -0.035 4.605 4.640 -0.000 0.000 0.220 86 D C -0.066 176.424 176.300 0.317 0.000 0.994 86 D CA 0.481 54.683 54.000 0.337 0.000 0.890 86 D CB -0.114 40.863 40.800 0.296 0.000 0.906 86 D HN 0.031 nan 8.370 nan 0.000 0.530 87 T N 1.535 116.205 114.554 0.192 0.000 2.792 87 T HA 0.387 4.737 4.350 -0.000 0.000 0.286 87 T C 0.267 175.016 174.700 0.083 0.000 0.970 87 T CA 0.148 62.332 62.100 0.141 0.000 1.187 87 T CB 0.532 69.458 68.868 0.096 0.000 0.915 87 T HN 0.169 nan 8.240 nan 0.000 0.529 88 A N 3.473 126.316 122.820 0.037 0.000 2.456 88 A HA 0.636 4.956 4.320 -0.000 0.000 0.294 88 A C -0.485 176.959 177.584 -0.232 0.000 1.057 88 A CA -1.011 50.926 52.037 -0.166 0.000 0.623 88 A CB 0.829 19.598 19.000 -0.385 0.000 1.338 88 A HN 0.517 nan 8.150 nan 0.000 0.464 89 T N 1.244 115.617 114.554 -0.301 0.000 2.767 89 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 89 T C -1.334 173.106 174.700 -0.434 0.000 0.973 89 T CA 0.403 62.328 62.100 -0.291 0.000 0.996 89 T CB 0.085 68.783 68.868 -0.283 0.000 0.927 89 T HN 0.339 nan 8.240 nan 0.000 0.456 90 Y N 2.231 122.450 120.300 -0.134 0.000 2.341 90 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 90 Y C -0.313 175.556 175.900 -0.053 0.000 1.014 90 Y CA -1.100 57.027 58.100 0.044 0.000 1.111 90 Y CB 0.965 39.519 38.460 0.156 0.000 1.194 90 Y HN 0.543 nan 8.280 nan 0.000 0.462 91 F N 2.107 122.302 119.950 0.408 0.000 2.508 91 F HA 0.588 5.115 4.527 -0.000 0.000 0.325 91 F C -0.008 175.800 175.800 0.013 0.000 1.090 91 F CA -1.177 56.982 58.000 0.265 0.000 0.945 91 F CB 1.178 40.398 39.000 0.365 0.000 1.156 91 F HN 0.509 nan 8.300 nan 0.000 0.463 92 c N 1.086 119.614 118.600 -0.119 0.000 2.358 92 c HA 1.000 5.570 4.570 -0.000 0.000 0.354 92 c C -0.198 173.604 174.090 -0.481 0.000 1.183 92 c CA -0.845 55.027 56.329 -0.761 0.000 2.150 92 c CB 0.471 42.315 42.510 -1.110 0.000 2.361 92 c HN 1.078 nan 8.230 nan 0.000 0.535 93 A N 2.167 124.598 122.820 -0.649 0.000 2.517 93 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 93 A C -0.443 176.911 177.584 -0.383 0.000 1.050 93 A CA -0.781 50.819 52.037 -0.727 0.000 0.694 93 A CB 0.987 18.963 19.000 -1.707 0.000 1.277 93 A HN 1.137 nan 8.150 nan 0.000 0.400 94 R N 1.422 121.787 120.500 -0.226 0.000 2.500 94 R HA 0.790 5.130 4.340 -0.000 0.000 0.275 94 R C -0.338 176.004 176.300 0.069 0.000 1.051 94 R CA -0.552 55.509 56.100 -0.065 0.000 1.088 94 R CB 1.133 31.324 30.300 -0.181 0.000 1.063 94 R HN 0.705 nan 8.270 nan 0.000 0.511 95 R N 1.681 122.245 120.500 0.106 0.000 2.533 95 R HA 0.240 4.580 4.340 -0.000 0.000 0.288 95 R C -1.258 174.976 176.300 -0.110 0.000 1.039 95 R CA -0.427 55.633 56.100 -0.067 0.000 0.909 95 R CB 1.888 31.997 30.300 -0.318 0.000 1.195 95 R HN 1.036 nan 8.270 nan 0.000 0.438 101 D N -0.364 120.076 120.400 0.067 0.000 2.277 101 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 101 D C 0.348 176.688 176.300 0.068 0.000 0.962 101 D CA 0.792 54.829 54.000 0.061 0.000 0.865 101 D CB 0.532 41.327 40.800 -0.008 0.000 0.939 101 D HN 0.131 nan 8.370 nan 0.000 0.510 102 V N 0.595 120.504 119.914 -0.008 0.000 2.525 102 V HA 0.343 4.463 4.120 -0.000 0.000 0.299 102 V C -1.249 174.832 176.094 -0.022 0.000 1.034 102 V CA -1.013 61.287 62.300 0.001 0.000 0.863 102 V CB 1.492 33.231 31.823 -0.141 0.000 0.999 102 V HN 0.014 nan 8.190 nan 0.000 0.423 103 W N 2.217 123.464 121.300 -0.089 0.000 2.627 103 W HA 0.743 5.403 4.660 -0.000 0.000 0.339 103 W C 0.839 177.353 176.519 -0.010 0.000 1.058 103 W CA -0.256 57.028 57.345 -0.103 0.000 1.223 103 W CB 1.658 31.003 29.460 -0.192 0.000 1.389 103 W HN 0.770 nan 8.180 nan 0.000 0.541 104 G N -0.105 108.861 108.800 0.277 0.000 2.653 104 G HA2 0.304 4.264 3.960 -0.000 0.000 0.265 104 G HA3 0.304 4.264 3.960 -0.000 0.000 0.265 104 G C 0.819 175.936 174.900 0.362 0.000 1.237 104 G CA 0.059 45.300 45.100 0.234 0.000 0.946 104 G HN 0.543 nan 8.290 nan 0.000 0.522 105 T N -2.602 112.092 114.554 0.233 0.000 3.118 105 T HA 0.382 4.732 4.350 -0.000 0.000 0.260 105 T C 1.285 176.089 174.700 0.174 0.000 1.139 105 T CA 0.858 63.082 62.100 0.207 0.000 1.085 105 T CB -0.524 68.411 68.868 0.113 0.000 0.934 105 T HN 2.234 nan 8.240 nan 0.000 0.518 106 G N 0.205 109.053 108.800 0.081 0.000 2.767 106 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 106 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 106 G C -0.549 174.250 174.900 -0.169 0.000 1.213 106 G CA -0.537 44.317 45.100 -0.411 0.000 0.803 106 G HN 0.537 nan 8.290 nan 0.000 0.603 107 T N 2.403 116.879 114.554 -0.131 0.000 2.840 107 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 107 T C 0.308 175.024 174.700 0.027 0.000 0.991 107 T CA -0.138 61.967 62.100 0.009 0.000 0.964 107 T CB 1.518 70.452 68.868 0.109 0.000 0.954 107 T HN 0.781 nan 8.240 nan 0.000 0.438 108 T N 3.186 117.742 114.554 0.003 0.000 2.780 108 T HA 0.460 4.810 4.350 -0.000 0.000 0.294 108 T C 0.032 174.778 174.700 0.077 0.000 0.949 108 T CA -0.402 61.710 62.100 0.020 0.000 1.074 108 T CB 0.667 69.522 68.868 -0.021 0.000 0.910 108 T HN 0.308 nan 8.240 nan 0.000 0.501 109 V N 4.237 124.242 119.914 0.152 0.000 2.409 109 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 109 V C 0.266 176.429 176.094 0.115 0.000 1.020 109 V CA -0.693 61.697 62.300 0.150 0.000 0.848 109 V CB 1.865 33.835 31.823 0.245 0.000 0.990 109 V HN 0.938 nan 8.190 nan 0.000 0.430 110 T N 4.541 119.131 114.554 0.059 0.000 2.797 110 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 110 T C -0.494 174.235 174.700 0.050 0.000 0.991 110 T CA -0.380 61.745 62.100 0.042 0.000 0.979 110 T CB 1.644 70.508 68.868 -0.005 0.000 0.943 110 T HN 0.337 nan 8.240 nan 0.000 0.444 111 V N 2.963 122.918 119.914 0.069 0.000 2.407 111 V HA 0.761 4.881 4.120 -0.000 0.000 0.291 111 V C -0.217 175.929 176.094 0.087 0.000 1.018 111 V CA -0.532 61.809 62.300 0.069 0.000 0.842 111 V CB 1.534 33.401 31.823 0.074 0.000 0.996 111 V HN 0.904 nan 8.190 nan 0.000 0.426 112 S N 2.528 118.284 115.700 0.093 0.000 2.537 112 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 112 S C 0.626 175.300 174.600 0.123 0.000 1.142 112 S CA 0.181 58.467 58.200 0.143 0.000 0.870 112 S CB 2.240 65.578 63.200 0.229 0.000 1.112 112 S HN 0.927 nan 8.310 nan 0.000 0.466 113 S N 2.383 118.151 115.700 0.114 0.000 2.524 113 S HA 0.485 4.955 4.470 -0.000 0.000 0.215 113 S C 0.843 175.490 174.600 0.078 0.000 0.986 113 S CA 0.208 58.454 58.200 0.076 0.000 0.911 113 S CB -0.055 63.173 63.200 0.047 0.000 0.805 113 S HN 1.068 nan 8.310 nan 0.000 0.501 114 A N 2.025 124.918 122.820 0.122 0.000 2.366 114 A HA 0.433 4.753 4.320 -0.000 0.000 0.249 114 A C 0.279 177.932 177.584 0.113 0.000 1.084 114 A CA -0.481 51.589 52.037 0.055 0.000 0.794 114 A CB 0.119 19.076 19.000 -0.070 0.000 1.034 114 A HN 0.487 nan 8.150 nan 0.000 0.491 115 K N 1.074 121.495 120.400 0.035 0.000 2.379 115 K HA 0.188 4.508 4.320 -0.000 0.000 0.284 115 K C 0.256 176.975 176.600 0.199 0.000 1.044 115 K CA 0.276 56.612 56.287 0.082 0.000 0.974 115 K CB 0.136 32.653 32.500 0.028 0.000 0.962 115 K HN 0.803 nan 8.250 nan 0.000 0.474 116 T N 1.184 115.865 114.554 0.211 0.000 2.901 116 T HA 0.163 4.513 4.350 -0.000 0.000 0.301 116 T C -0.168 174.684 174.700 0.253 0.000 1.012 116 T CA -0.503 61.762 62.100 0.276 0.000 1.135 116 T CB 1.074 70.037 68.868 0.157 0.000 0.936 116 T HN 0.454 nan 8.240 nan 0.000 0.539 117 T N 5.740 120.504 114.554 0.350 0.000 2.937 117 T HA 0.500 4.850 4.350 -0.000 0.000 0.297 117 T C -2.678 172.212 174.700 0.317 0.000 0.991 117 T CA -1.048 61.211 62.100 0.266 0.000 0.990 117 T CB 1.944 70.944 68.868 0.219 0.000 0.991 117 T HN 0.575 nan 8.240 nan 0.000 0.440 118 P HA 0.314 nan 4.420 nan 0.000 0.274 118 P C -2.774 174.564 177.300 0.063 0.000 1.246 118 P CA -1.696 61.523 63.100 0.198 0.000 0.795 118 P CB -0.088 31.699 31.700 0.145 0.000 1.006 119 P HA 0.117 nan 4.420 nan 0.000 0.279 119 P C -0.439 176.788 177.300 -0.122 0.000 1.239 119 P CA -0.015 63.027 63.100 -0.095 0.000 0.789 119 P CB 0.553 32.060 31.700 -0.321 0.000 0.933 120 S N 1.480 117.080 115.700 -0.167 0.000 2.475 120 S HA 0.341 4.811 4.470 -0.000 0.000 0.281 120 S C 0.029 174.267 174.600 -0.603 0.000 1.198 120 S CA -0.518 57.468 58.200 -0.356 0.000 1.063 120 S CB 0.486 63.465 63.200 -0.368 0.000 0.972 120 S HN 0.217 nan 8.310 nan 0.000 0.486 121 V N 5.056 124.647 119.914 -0.538 0.000 2.409 121 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 121 V C -1.374 174.513 176.094 -0.344 0.000 1.020 121 V CA -0.715 61.336 62.300 -0.415 0.000 0.848 121 V CB 0.765 32.457 31.823 -0.218 0.000 0.990 121 V HN 0.754 nan 8.190 nan 0.000 0.430 122 Y N 6.035 126.347 120.300 0.019 0.000 2.352 122 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 122 Y C -2.154 173.773 175.900 0.045 0.000 0.992 122 Y CA -3.462 54.658 58.100 0.033 0.000 1.100 122 Y CB 1.672 40.155 38.460 0.038 0.000 1.192 122 Y HN 0.414 nan 8.280 nan 0.000 0.458 123 P HA 0.219 nan 4.420 nan 0.000 0.276 123 P C -0.894 176.501 177.300 0.158 0.000 1.230 123 P CA -0.091 63.113 63.100 0.173 0.000 0.776 123 P CB 1.432 33.227 31.700 0.158 0.000 0.888 124 L N 2.693 124.004 121.223 0.147 0.000 2.337 124 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 124 L C 0.388 177.286 176.870 0.047 0.000 1.018 124 L CA -0.613 54.285 54.840 0.097 0.000 0.876 124 L CB 1.218 43.337 42.059 0.100 0.000 1.236 124 L HN 0.384 nan 8.230 nan 0.000 0.436 125 A N 4.824 127.677 122.820 0.054 0.000 2.355 125 A HA 0.938 5.258 4.320 -0.000 0.000 0.324 125 A C -2.160 175.448 177.584 0.041 0.000 1.117 125 A CA -1.219 50.842 52.037 0.039 0.000 0.785 125 A CB 0.819 19.924 19.000 0.175 0.000 1.254 125 A HN 0.477 nan 8.150 nan 0.000 0.453 135 M N 2.470 122.076 119.600 0.010 0.000 2.530 135 M HA 0.650 5.130 4.480 -0.000 0.000 0.307 135 M C -1.197 175.097 176.300 -0.010 0.000 1.161 135 M CA -0.568 54.729 55.300 -0.004 0.000 0.903 135 M CB 1.752 34.342 32.600 -0.016 0.000 1.711 135 M HN 0.098 nan 8.290 nan 0.000 0.451 136 V N 1.191 121.085 119.914 -0.035 0.000 2.656 136 V HA 0.611 4.731 4.120 -0.000 0.000 0.307 136 V C -0.155 175.839 176.094 -0.167 0.000 1.051 136 V CA -0.603 61.653 62.300 -0.074 0.000 0.893 136 V CB 2.235 34.029 31.823 -0.048 0.000 0.999 136 V HN 0.894 nan 8.190 nan 0.000 0.426 137 T N 5.973 120.422 114.554 -0.174 0.000 2.824 137 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 137 T C -0.761 173.769 174.700 -0.284 0.000 0.995 137 T CA -0.354 61.623 62.100 -0.204 0.000 1.009 137 T CB 1.085 69.892 68.868 -0.103 0.000 0.955 137 T HN 0.223 nan 8.240 nan 0.000 0.452 138 L N 1.549 122.555 121.223 -0.361 0.000 2.257 138 L HA 0.986 5.326 4.340 -0.000 0.000 0.257 138 L C 0.616 177.369 176.870 -0.195 0.000 1.033 138 L CA -0.624 54.002 54.840 -0.356 0.000 0.835 138 L CB 1.504 43.236 42.059 -0.545 0.000 1.398 138 L HN 0.884 nan 8.230 nan 0.000 0.429 139 G N -0.979 107.850 108.800 0.048 0.000 2.548 139 G HA2 0.545 4.505 3.960 -0.000 0.000 0.301 139 G HA3 0.545 4.505 3.960 -0.000 0.000 0.301 139 G C -2.205 172.961 174.900 0.444 0.000 1.349 139 G CA -0.319 44.975 45.100 0.323 0.000 0.792 139 G HN 0.588 nan 8.290 nan 0.000 0.481 140 c N -0.526 118.307 118.600 0.388 0.000 2.609 140 c HA 0.734 5.304 4.570 -0.000 0.000 0.313 140 c C -0.654 173.530 174.090 0.158 0.000 1.175 140 c CA -0.583 55.858 56.329 0.187 0.000 1.434 140 c CB 0.913 43.414 42.510 -0.016 0.000 2.005 140 c HN 0.827 nan 8.230 nan 0.000 0.471 141 L N 4.230 125.542 121.223 0.149 0.000 2.296 141 L HA 0.833 5.173 4.340 -0.000 0.000 0.286 141 L C -0.791 176.125 176.870 0.077 0.000 1.023 141 L CA 0.086 55.021 54.840 0.158 0.000 0.812 141 L CB 1.388 43.590 42.059 0.239 0.000 1.223 141 L HN 0.505 nan 8.230 nan 0.000 0.421 142 V N 5.444 125.397 119.914 0.065 0.000 2.409 142 V HA 0.589 4.708 4.120 -0.000 0.000 0.291 142 V C -0.149 176.019 176.094 0.125 0.000 1.020 142 V CA -0.697 61.602 62.300 -0.002 0.000 0.848 142 V CB 1.323 33.130 31.823 -0.027 0.000 0.990 142 V HN 0.773 nan 8.190 nan 0.000 0.430 143 K N 2.068 122.499 120.400 0.052 0.000 2.444 143 K HA 0.708 5.028 4.320 -0.000 0.000 0.252 143 K C 0.738 177.415 176.600 0.129 0.000 0.993 143 K CA -0.411 55.956 56.287 0.133 0.000 0.847 143 K CB 2.086 34.683 32.500 0.163 0.000 1.340 143 K HN 0.908 nan 8.250 nan 0.000 0.446 144 G N 1.220 110.076 108.800 0.093 0.000 2.225 144 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 144 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 144 G C -0.473 174.498 174.900 0.118 0.000 1.024 144 G CA 1.207 46.350 45.100 0.071 0.000 0.784 144 G HN 0.537 nan 8.290 nan 0.000 0.507 145 Y N -2.157 118.177 120.300 0.057 0.000 2.534 145 Y HA 0.873 5.423 4.550 -0.000 0.000 0.329 145 Y C -0.421 175.651 175.900 0.287 0.000 1.154 145 Y CA -2.992 55.121 58.100 0.022 0.000 1.192 145 Y CB 1.425 39.687 38.460 -0.331 0.000 1.275 145 Y HN 0.448 nan 8.280 nan 0.000 0.491 146 F N 3.068 123.204 119.950 0.310 0.000 2.669 146 F HA 0.565 5.092 4.527 -0.000 0.000 0.315 146 F C -3.063 173.006 175.800 0.447 0.000 1.109 146 F CA -1.951 56.265 58.000 0.359 0.000 1.028 146 F CB 2.164 41.270 39.000 0.176 0.000 1.287 146 F HN 0.481 nan 8.300 nan 0.000 0.452 147 P HA 0.253 nan 4.420 nan 0.000 0.310 147 P C -0.955 176.238 177.300 -0.179 0.000 1.309 147 P CA -0.260 62.273 63.100 -0.946 0.000 0.769 147 P CB 1.271 32.454 31.700 -0.862 0.000 1.327 148 E N 0.211 120.168 120.200 -0.405 0.000 2.371 148 E HA 0.259 4.609 4.350 -0.000 0.000 0.257 148 E C -1.770 174.762 176.600 -0.113 0.000 1.134 148 E CA -1.074 55.152 56.400 -0.290 0.000 0.919 148 E CB 0.010 29.392 29.700 -0.529 0.000 1.025 148 E HN 0.418 nan 8.360 nan 0.000 0.438 149 P HA 0.347 nan 4.420 nan 0.000 0.287 149 P C -0.931 176.357 177.300 -0.019 0.000 1.292 149 P CA -0.611 62.459 63.100 -0.051 0.000 0.879 149 P CB 1.545 33.205 31.700 -0.065 0.000 1.214 150 V N 0.162 119.990 119.914 -0.144 0.000 2.628 150 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 150 V C -0.047 175.948 176.094 -0.165 0.000 1.045 150 V CA -0.209 61.928 62.300 -0.272 0.000 0.905 150 V CB 2.145 33.545 31.823 -0.705 0.000 0.997 150 V HN 0.619 nan 8.190 nan 0.000 0.436 151 T N 3.971 118.439 114.554 -0.143 0.000 2.807 151 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 151 T C -0.751 173.866 174.700 -0.137 0.000 0.993 151 T CA -0.287 61.748 62.100 -0.108 0.000 0.970 151 T CB 1.511 70.331 68.868 -0.080 0.000 0.950 151 T HN 0.361 nan 8.240 nan 0.000 0.441 152 V N 4.097 123.937 119.914 -0.124 0.000 2.495 152 V HA 0.746 4.866 4.120 -0.000 0.000 0.298 152 V C 0.333 176.323 176.094 -0.175 0.000 1.031 152 V CA -0.757 61.430 62.300 -0.188 0.000 0.871 152 V CB 1.893 33.615 31.823 -0.168 0.000 0.988 152 V HN 1.116 nan 8.190 nan 0.000 0.432 153 T N 0.054 114.450 114.554 -0.264 0.000 2.887 153 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 153 T C -1.438 173.048 174.700 -0.357 0.000 1.087 153 T CA -0.769 61.230 62.100 -0.168 0.000 1.009 153 T CB 1.891 70.712 68.868 -0.078 0.000 1.203 153 T HN 0.453 nan 8.240 nan 0.000 0.518 154 W N 0.798 122.086 121.300 -0.020 0.000 2.600 154 W HA 0.552 5.212 4.660 -0.000 0.000 0.325 154 W C -0.107 176.409 176.519 -0.005 0.000 1.034 154 W CA -0.359 56.978 57.345 -0.013 0.000 1.226 154 W CB 1.050 30.497 29.460 -0.021 0.000 1.379 154 W HN 0.813 nan 8.180 nan 0.000 0.466 155 N N 1.943 120.758 118.700 0.192 0.000 2.725 155 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 155 N C 0.242 175.794 175.510 0.069 0.000 1.031 155 N CA 1.638 54.762 53.050 0.125 0.000 0.720 155 N CB -1.642 36.932 38.487 0.144 0.000 0.930 155 N HN 0.516 nan 8.380 nan 0.000 0.543 156 S N -2.856 112.860 115.700 0.026 0.000 3.521 156 S HA -0.162 4.308 4.470 -0.000 0.000 0.328 156 S C 1.376 175.987 174.600 0.018 0.000 1.165 156 S CA 1.858 60.061 58.200 0.005 0.000 0.941 156 S CB -1.470 61.734 63.200 0.006 0.000 0.951 156 S HN 1.640 nan 8.310 nan 0.000 0.539 157 G N -0.492 108.332 108.800 0.041 0.000 2.213 157 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.226 157 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.226 157 G C 0.842 175.774 174.900 0.055 0.000 0.992 157 G CA 0.762 45.889 45.100 0.046 0.000 0.632 157 G HN 1.615 nan 8.290 nan 0.000 0.511 158 S N -0.928 114.808 115.700 0.060 0.000 2.522 158 S HA 0.441 4.911 4.470 -0.000 0.000 0.227 158 S C 0.805 175.440 174.600 0.058 0.000 0.986 158 S CA 0.874 59.105 58.200 0.051 0.000 0.929 158 S CB 0.297 63.525 63.200 0.046 0.000 0.769 158 S HN 0.734 nan 8.310 nan 0.000 0.529 159 L N 2.906 124.184 121.223 0.093 0.000 2.283 159 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 159 L C 0.807 177.722 176.870 0.076 0.000 1.033 159 L CA 0.015 54.901 54.840 0.078 0.000 0.848 159 L CB 1.363 43.493 42.059 0.119 0.000 1.226 159 L HN 0.326 nan 8.230 nan 0.000 0.429 160 S N -0.457 115.256 115.700 0.021 0.000 2.575 160 S HA 0.253 4.723 4.470 -0.000 0.000 0.230 160 S C 0.725 175.296 174.600 -0.049 0.000 1.062 160 S CA -0.239 57.966 58.200 0.008 0.000 0.913 160 S CB 0.147 63.352 63.200 0.009 0.000 0.837 160 S HN 0.437 nan 8.310 nan 0.000 0.487 161 S N 1.301 116.962 115.700 -0.065 0.000 2.592 161 S HA 0.545 5.015 4.470 -0.000 0.000 0.271 161 S C 1.194 175.698 174.600 -0.160 0.000 1.326 161 S CA 0.134 58.275 58.200 -0.097 0.000 1.024 161 S CB 0.516 63.673 63.200 -0.071 0.000 0.921 161 S HN 1.241 nan 8.310 nan 0.000 0.527 162 G N 0.522 109.204 108.800 -0.197 0.000 2.203 162 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 162 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 162 G C -0.043 174.625 174.900 -0.386 0.000 1.012 162 G CA 0.221 45.162 45.100 -0.265 0.000 0.749 162 G HN 0.638 nan 8.290 nan 0.000 0.512 163 V N 1.345 121.020 119.914 -0.398 0.000 2.532 163 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 163 V C -0.042 175.764 176.094 -0.481 0.000 1.041 163 V CA -0.883 61.208 62.300 -0.348 0.000 0.926 163 V CB 1.750 33.501 31.823 -0.120 0.000 0.992 163 V HN 0.369 nan 8.190 nan 0.000 0.457 164 H N 1.980 120.998 119.070 -0.087 0.000 2.906 164 H HA 0.408 4.964 4.556 -0.000 0.000 0.324 164 H C -0.604 174.573 175.328 -0.252 0.000 0.973 164 H CA -0.375 55.526 56.048 -0.245 0.000 1.321 164 H CB 1.937 31.521 29.762 -0.296 0.000 1.535 164 H HN 0.549 nan 8.280 nan 0.000 0.518 165 T N 4.853 119.317 114.554 -0.150 0.000 2.770 165 T HA 0.336 4.686 4.350 -0.000 0.000 0.283 165 T C 0.164 174.756 174.700 -0.179 0.000 0.988 165 T CA -0.498 61.586 62.100 -0.028 0.000 0.957 165 T CB 0.278 69.177 68.868 0.053 0.000 0.930 165 T HN 0.153 nan 8.240 nan 0.000 0.443 166 F N 4.546 124.559 119.950 0.105 0.000 2.384 166 F HA 0.391 4.918 4.527 0.000 0.000 0.338 166 F C -1.474 174.369 175.800 0.071 0.000 1.103 166 F CA -2.444 55.605 58.000 0.081 0.000 1.157 166 F CB 0.261 39.306 39.000 0.075 0.000 1.167 166 F HN 0.324 nan 8.300 nan 0.000 0.529 167 P HA 0.112 nan 4.420 nan 0.000 0.266 167 P C -0.750 176.654 177.300 0.174 0.000 1.195 167 P CA -0.257 62.930 63.100 0.146 0.000 0.768 167 P CB 0.520 32.289 31.700 0.115 0.000 0.838 168 A N 2.861 125.767 122.820 0.143 0.000 2.386 168 A HA 0.394 4.714 4.320 -0.000 0.000 0.248 168 A C -0.139 177.578 177.584 0.223 0.000 1.082 168 A CA -0.194 51.954 52.037 0.186 0.000 0.789 168 A CB 0.177 19.245 19.000 0.112 0.000 1.025 168 A HN 0.383 nan 8.150 nan 0.000 0.490 169 V N 2.784 122.846 119.914 0.246 0.000 2.531 169 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 169 V C -0.558 175.610 176.094 0.125 0.000 1.034 169 V CA -0.481 61.925 62.300 0.177 0.000 0.865 169 V CB 1.388 33.270 31.823 0.098 0.000 0.995 169 V HN 0.840 nan 8.190 nan 0.000 0.424 170 L N 5.593 126.810 121.223 -0.009 0.000 2.292 170 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 170 L C -0.052 176.704 176.870 -0.189 0.000 1.065 170 L CA 0.944 55.568 54.840 -0.360 0.000 0.806 170 L CB 0.986 42.666 42.059 -0.631 0.000 1.175 170 L HN 0.791 nan 8.230 nan 0.000 0.431 171 Q N 2.059 121.748 119.800 -0.185 0.000 2.943 171 Q HA 0.367 4.707 4.340 -0.000 0.000 0.328 171 Q C 0.896 176.824 176.000 -0.119 0.000 0.934 171 Q CA -0.534 55.202 55.803 -0.111 0.000 0.782 171 Q CB 1.662 30.363 28.738 -0.062 0.000 1.470 171 Q HN 0.644 nan 8.270 nan 0.000 0.503 172 S N 1.397 117.047 115.700 -0.082 0.000 2.387 172 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 172 S C 0.961 175.515 174.600 -0.076 0.000 1.035 172 S CA 2.125 60.279 58.200 -0.076 0.000 1.014 172 S CB -0.412 62.757 63.200 -0.051 0.000 0.836 172 S HN 0.696 nan 8.310 nan 0.000 0.466 173 D N 1.717 122.080 120.400 -0.061 0.000 2.324 173 D HA 0.271 4.911 4.640 -0.000 0.000 0.235 173 D C 0.689 176.953 176.300 -0.059 0.000 1.095 173 D CA -0.083 53.894 54.000 -0.040 0.000 0.871 173 D CB -0.952 39.843 40.800 -0.009 0.000 0.906 173 D HN 0.424 nan 8.370 nan 0.000 0.522 174 L N -2.906 118.246 121.223 -0.119 0.000 7.386 174 L HA -0.262 4.078 4.340 -0.000 0.000 0.177 174 L C -0.370 176.351 176.870 -0.248 0.000 1.147 174 L CA -0.151 54.578 54.840 -0.185 0.000 1.322 174 L CB -1.475 40.536 42.059 -0.080 0.000 2.710 174 L HN -0.123 nan 8.230 nan 0.000 1.122 175 Y N -0.178 119.954 120.300 -0.281 0.000 2.610 175 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 175 Y C 0.920 176.601 175.900 -0.366 0.000 1.201 175 Y CA 0.767 58.576 58.100 -0.485 0.000 1.465 175 Y CB 0.593 38.384 38.460 -1.115 0.000 1.283 175 Y HN 0.318 nan 8.280 nan 0.000 0.563 176 T N 5.336 119.936 114.554 0.077 0.000 2.921 176 T HA 0.636 4.986 4.350 -0.000 0.000 0.297 176 T C -1.270 173.561 174.700 0.218 0.000 1.013 176 T CA -0.724 61.466 62.100 0.152 0.000 0.990 176 T CB 1.067 69.993 68.868 0.098 0.000 1.023 176 T HN 0.461 nan 8.240 nan 0.000 0.447 177 L N 0.608 121.985 121.223 0.257 0.000 2.403 177 L HA 1.038 5.378 4.340 -0.000 0.000 0.253 177 L C -0.670 176.314 176.870 0.189 0.000 1.045 177 L CA -0.908 54.068 54.840 0.226 0.000 0.845 177 L CB 1.724 43.926 42.059 0.239 0.000 1.447 177 L HN 0.678 nan 8.230 nan 0.000 0.411 178 S N -0.282 115.555 115.700 0.229 0.000 2.618 178 S HA 0.912 5.382 4.470 -0.000 0.000 0.277 178 S C -0.823 174.018 174.600 0.402 0.000 1.138 178 S CA -0.294 58.048 58.200 0.238 0.000 0.844 178 S CB 1.370 64.651 63.200 0.136 0.000 1.127 178 S HN 1.286 nan 8.310 nan 0.000 0.474 179 S N 0.669 116.606 115.700 0.396 0.000 2.546 179 S HA 0.768 5.237 4.470 -0.000 0.000 0.272 179 S C -0.908 174.011 174.600 0.532 0.000 1.140 179 S CA -0.335 58.158 58.200 0.488 0.000 0.920 179 S CB 1.285 64.745 63.200 0.434 0.000 1.083 179 S HN 1.496 nan 8.310 nan 0.000 0.476 180 S N 2.612 118.562 115.700 0.416 0.000 2.568 180 S HA 0.880 5.350 4.470 -0.000 0.000 0.302 180 S C -0.864 173.617 174.600 -0.197 0.000 1.082 180 S CA -0.733 57.561 58.200 0.157 0.000 1.009 180 S CB 1.611 64.936 63.200 0.208 0.000 1.069 180 S HN 1.071 nan 8.310 nan 0.000 0.500 181 V N 1.378 120.949 119.914 -0.571 0.000 2.841 181 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 181 V C -1.136 174.662 176.094 -0.494 0.000 1.090 181 V CA -0.144 61.694 62.300 -0.769 0.000 0.930 181 V CB 2.354 33.248 31.823 -1.549 0.000 1.014 181 V HN 1.150 nan 8.190 nan 0.000 0.425 182 T N 5.773 120.120 114.554 -0.344 0.000 2.812 182 T HA 0.711 5.061 4.350 -0.000 0.000 0.282 182 T C -0.618 173.966 174.700 -0.194 0.000 0.990 182 T CA -0.308 61.654 62.100 -0.229 0.000 0.960 182 T CB 1.361 70.149 68.868 -0.132 0.000 0.948 182 T HN 1.122 nan 8.240 nan 0.000 0.438 183 V N 1.281 121.100 119.914 -0.158 0.000 3.130 183 V HA 0.807 4.927 4.120 -0.000 0.000 0.310 183 V C -3.141 172.933 176.094 -0.032 0.000 1.158 183 V CA -3.424 58.822 62.300 -0.089 0.000 1.029 183 V CB 1.688 33.469 31.823 -0.069 0.000 1.057 183 V HN 0.464 nan 8.190 nan 0.000 0.436 184 P HA 0.214 nan 4.420 nan 0.000 0.265 184 P C 0.797 178.132 177.300 0.059 0.000 1.193 184 P CA 0.455 63.567 63.100 0.021 0.000 0.765 184 P CB 0.845 32.558 31.700 0.021 0.000 0.823 185 S N 1.683 117.420 115.700 0.062 0.000 2.400 185 S HA -0.155 4.315 4.470 -0.000 0.000 0.232 185 S C 1.756 176.426 174.600 0.116 0.000 1.025 185 S CA 1.811 60.076 58.200 0.107 0.000 0.993 185 S CB -0.690 62.560 63.200 0.083 0.000 0.808 185 S HN 0.670 nan 8.310 nan 0.000 0.478 186 S N 1.185 116.928 115.700 0.072 0.000 2.555 186 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 186 S C 1.540 176.174 174.600 0.057 0.000 0.978 186 S CA 1.045 59.276 58.200 0.053 0.000 0.934 186 S CB -0.602 62.617 63.200 0.032 0.000 0.766 186 S HN 0.646 nan 8.310 nan 0.000 0.533 187 T N -3.719 110.890 114.554 0.091 0.000 3.069 187 T HA 0.281 4.631 4.350 -0.000 0.000 0.252 187 T C -0.420 174.378 174.700 0.163 0.000 1.053 187 T CA -0.715 61.443 62.100 0.095 0.000 0.964 187 T CB -0.393 68.524 68.868 0.082 0.000 1.005 187 T HN 0.562 nan 8.240 nan 0.000 0.532 188 W N 2.606 123.905 121.300 -0.003 0.000 2.883 188 W HA 0.568 5.228 4.660 -0.000 0.000 0.335 188 W C -2.417 174.106 176.519 0.006 0.000 1.083 188 W CA -2.293 55.054 57.345 0.003 0.000 1.233 188 W CB 2.087 31.544 29.460 -0.004 0.000 1.412 188 W HN -0.207 nan 8.180 nan 0.000 0.490 189 P HA -0.043 nan 4.420 nan 0.000 0.253 189 P C 1.154 178.250 177.300 -0.341 0.000 1.260 189 P CA 1.008 63.495 63.100 -1.023 0.000 0.800 189 P CB 0.130 31.167 31.700 -1.105 0.000 1.162 190 S N -0.185 115.405 115.700 -0.183 0.000 2.383 190 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 190 S C 1.052 175.640 174.600 -0.020 0.000 1.030 190 S CA 0.758 58.910 58.200 -0.081 0.000 1.002 190 S CB -0.844 62.328 63.200 -0.047 0.000 0.829 190 S HN 0.322 nan 8.310 nan 0.000 0.467 191 Q N 2.543 122.361 119.800 0.030 0.000 2.394 191 Q HA 0.360 4.700 4.340 -0.000 0.000 0.259 191 Q C -0.427 175.650 176.000 0.129 0.000 1.021 191 Q CA -0.422 55.421 55.803 0.067 0.000 0.805 191 Q CB 1.620 30.400 28.738 0.070 0.000 1.226 191 Q HN 0.541 nan 8.270 nan 0.000 0.476 192 T N -1.246 113.377 114.554 0.115 0.000 2.939 192 T HA 0.201 4.551 4.350 -0.000 0.000 0.319 192 T C 0.162 175.004 174.700 0.237 0.000 1.082 192 T CA -0.398 61.809 62.100 0.180 0.000 1.133 192 T CB 0.509 69.453 68.868 0.126 0.000 1.019 192 T HN 0.248 nan 8.240 nan 0.000 0.548 193 V N 3.325 123.434 119.914 0.325 0.000 2.482 193 V HA 0.522 4.641 4.120 -0.000 0.000 0.295 193 V C 0.012 176.322 176.094 0.360 0.000 1.026 193 V CA -0.751 61.738 62.300 0.315 0.000 0.856 193 V CB 2.018 33.978 31.823 0.228 0.000 1.001 193 V HN 1.196 nan 8.190 nan 0.000 0.424 194 T N 3.682 118.440 114.554 0.340 0.000 2.848 194 T HA 0.407 4.757 4.350 -0.000 0.000 0.285 194 T C -0.222 174.493 174.700 0.024 0.000 0.995 194 T CA -0.433 61.786 62.100 0.198 0.000 0.970 194 T CB 1.312 70.237 68.868 0.095 0.000 0.976 194 T HN 0.948 nan 8.240 nan 0.000 0.441 195 c N 3.018 121.418 118.600 -0.333 0.000 2.365 195 c HA 0.771 5.341 4.570 -0.000 0.000 0.351 195 c C -0.141 173.665 174.090 -0.474 0.000 1.240 195 c CA -1.094 54.669 56.329 -0.943 0.000 2.062 195 c CB -0.888 40.752 42.510 -1.451 0.000 2.387 195 c HN 0.892 nan 8.230 nan 0.000 0.537 196 N N 1.627 120.064 118.700 -0.439 0.000 2.443 196 N HA 0.568 5.308 4.740 -0.000 0.000 0.269 196 N C -1.244 174.103 175.510 -0.273 0.000 0.985 196 N CA -0.523 52.372 53.050 -0.258 0.000 0.921 196 N CB 1.889 40.274 38.487 -0.171 0.000 1.195 196 N HN 0.623 nan 8.380 nan 0.000 0.492 197 V N 1.417 121.193 119.914 -0.230 0.000 2.334 197 V HA 0.690 4.810 4.120 -0.000 0.000 0.281 197 V C -0.100 175.889 176.094 -0.176 0.000 1.016 197 V CA -0.817 61.347 62.300 -0.228 0.000 0.832 197 V CB 0.869 32.543 31.823 -0.248 0.000 0.999 197 V HN 0.807 nan 8.190 nan 0.000 0.439 198 A N 3.637 126.366 122.820 -0.152 0.000 2.290 198 A HA 0.629 4.949 4.320 -0.000 0.000 0.310 198 A C -0.263 177.282 177.584 -0.066 0.000 1.202 198 A CA -0.388 51.590 52.037 -0.097 0.000 0.837 198 A CB 0.294 19.245 19.000 -0.082 0.000 1.139 198 A HN 0.979 nan 8.150 nan 0.000 0.509 199 H N 4.288 123.261 119.070 -0.162 0.000 2.716 199 H HA 0.273 4.829 4.556 -0.000 0.000 0.260 199 H C -2.280 172.991 175.328 -0.094 0.000 1.280 199 H CA -1.926 54.024 56.048 -0.164 0.000 1.506 199 H CB 1.476 31.134 29.762 -0.175 0.000 1.514 199 H HN 0.402 nan 8.280 nan 0.000 0.502 200 P HA -0.194 nan 4.420 nan 0.000 0.216 200 P C 1.452 178.598 177.300 -0.257 0.000 1.153 200 P CA 1.975 64.979 63.100 -0.160 0.000 0.858 200 P CB 0.227 31.859 31.700 -0.114 0.000 0.789 201 A N -0.042 122.498 122.820 -0.468 0.000 1.917 201 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 201 A C 2.177 179.557 177.584 -0.339 0.000 1.182 201 A CA 2.548 54.322 52.037 -0.438 0.000 0.633 201 A CB -1.507 17.167 19.000 -0.543 0.000 0.819 201 A HN 0.373 nan 8.150 nan 0.000 0.448 202 S N -2.069 113.377 115.700 -0.423 0.000 2.577 202 S HA 0.283 4.753 4.470 -0.000 0.000 0.219 202 S C 0.574 175.148 174.600 -0.044 0.000 0.962 202 S CA 0.727 58.874 58.200 -0.089 0.000 0.921 202 S CB -0.305 62.983 63.200 0.146 0.000 0.789 202 S HN 0.758 nan 8.310 nan 0.000 0.497 203 S N 0.864 116.513 115.700 -0.085 0.000 3.581 203 S HA -0.126 4.344 4.470 -0.000 0.000 0.354 203 S C 0.003 174.591 174.600 -0.020 0.000 1.059 203 S CA 1.042 59.213 58.200 -0.048 0.000 1.060 203 S CB -2.093 61.087 63.200 -0.034 0.000 0.908 203 S HN 0.807 nan 8.310 nan 0.000 0.475 204 T N 1.250 115.801 114.554 -0.005 0.000 2.876 204 T HA 0.644 4.994 4.350 -0.000 0.000 0.289 204 T C -0.398 174.298 174.700 -0.008 0.000 1.014 204 T CA -0.734 61.371 62.100 0.008 0.000 0.986 204 T CB 2.228 71.122 68.868 0.043 0.000 1.021 204 T HN 0.307 nan 8.240 nan 0.000 0.458 205 K N 1.931 122.314 120.400 -0.028 0.000 2.482 205 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 205 K C -1.820 174.745 176.600 -0.059 0.000 0.936 205 K CA -0.651 55.604 56.287 -0.053 0.000 0.791 205 K CB 1.641 34.109 32.500 -0.053 0.000 1.213 205 K HN 0.381 nan 8.250 nan 0.000 0.428 206 V N 3.435 123.298 119.914 -0.086 0.000 2.540 206 V HA 0.371 4.491 4.120 -0.000 0.000 0.302 206 V C -1.138 174.895 176.094 -0.101 0.000 1.035 206 V CA -0.854 61.396 62.300 -0.083 0.000 0.873 206 V CB 1.891 33.655 31.823 -0.098 0.000 0.992 206 V HN 0.796 nan 8.190 nan 0.000 0.428 207 D N 4.473 124.828 120.400 -0.074 0.000 2.440 207 D HA 0.383 5.023 4.640 -0.000 0.000 0.239 207 D C -0.576 175.694 176.300 -0.049 0.000 1.084 207 D CA -0.593 53.361 54.000 -0.077 0.000 0.843 207 D CB 2.087 42.857 40.800 -0.049 0.000 1.097 207 D HN 0.246 nan 8.370 nan 0.000 0.531 208 K N 1.909 122.271 120.400 -0.063 0.000 2.339 208 K HA 0.241 4.561 4.320 -0.000 0.000 0.264 208 K C -0.041 176.585 176.600 0.044 0.000 0.986 208 K CA -0.620 55.664 56.287 -0.005 0.000 0.866 208 K CB 2.699 35.196 32.500 -0.004 0.000 1.103 208 K HN 0.301 nan 8.250 nan 0.000 0.441 209 K N 4.116 124.567 120.400 0.085 0.000 2.276 209 K HA 0.222 4.542 4.320 -0.000 0.000 0.283 209 K C -0.135 176.587 176.600 0.204 0.000 1.044 209 K CA -0.546 55.828 56.287 0.146 0.000 0.944 209 K CB 0.587 33.162 32.500 0.125 0.000 1.012 209 K HN 0.368 nan 8.250 nan 0.000 0.472 210 I N 6.261 127.010 120.570 0.297 0.000 2.352 210 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 210 I C 0.242 176.673 176.117 0.523 0.000 1.036 210 I CA -0.492 61.017 61.300 0.348 0.000 1.336 210 I CB 0.506 38.671 38.000 0.274 0.000 1.407 210 I HN 0.422 nan 8.210 nan 0.000 0.497 211 V N 5.214 125.374 119.914 0.409 0.000 2.960 211 V HA 0.707 4.827 4.120 -0.000 0.000 0.315 211 V C -2.684 173.639 176.094 0.382 0.000 1.087 211 V CA -2.470 60.035 62.300 0.341 0.000 0.982 211 V CB 1.566 33.475 31.823 0.143 0.000 1.039 211 V HN 0.476 nan 8.190 nan 0.000 0.437 212 P HA 0.305 nan 4.420 nan 0.000 0.268 212 P C -0.138 177.248 177.300 0.143 0.000 1.205 212 P CA -0.052 63.163 63.100 0.192 0.000 0.771 212 P CB 0.386 32.032 31.700 -0.090 0.000 0.858 213 R N 0.000 120.593 120.500 0.156 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.159 56.100 0.099 0.000 0.921 213 R CB 0.000 30.354 30.300 0.091 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535