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 1wc7_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGHSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGL DATA SEQUENCE IANGYTKEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcVRDKGSYF DATA SEQUENCE AYWGQGTTVT VSSAKTTPPS VYPLAPGSXX QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.621 176.600 0.035 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.728 29.700 0.047 0.000 0.812 2 V N 5.053 124.954 119.914 -0.023 0.000 2.442 2 V HA -0.026 3.966 4.120 -0.213 0.000 0.272 2 V C 0.365 176.520 176.094 0.103 0.000 0.989 2 V CA 1.044 63.324 62.300 -0.034 0.000 1.123 2 V CB -0.194 31.248 31.823 -0.635 0.000 1.008 2 V HN 0.423 nan 8.190 nan 0.000 0.469 3 K N 5.771 126.248 120.400 0.130 0.000 2.292 3 K HA 0.602 4.795 4.320 -0.213 0.000 0.257 3 K C -1.605 175.055 176.600 0.100 0.000 0.940 3 K CA -0.884 55.465 56.287 0.103 0.000 0.811 3 K CB 1.411 33.943 32.500 0.052 0.000 1.120 3 K HN 0.364 nan 8.250 nan 0.000 0.428 4 L N 2.880 124.157 121.223 0.091 0.000 2.341 4 L HA 0.456 4.669 4.340 -0.213 0.000 0.278 4 L C -0.395 176.492 176.870 0.029 0.000 1.005 4 L CA -0.123 54.749 54.840 0.052 0.000 0.818 4 L CB 0.983 43.075 42.059 0.054 0.000 1.259 4 L HN 0.906 nan 8.230 nan 0.000 0.418 5 Q N 1.953 121.744 119.800 -0.014 0.000 2.337 5 Q HA 0.641 4.854 4.340 -0.213 0.000 0.260 5 Q C -0.689 175.298 176.000 -0.022 0.000 0.982 5 Q CA -0.871 54.927 55.803 -0.008 0.000 0.734 5 Q CB 1.114 29.840 28.738 -0.020 0.000 1.272 5 Q HN 0.648 nan 8.270 nan 0.000 0.461 6 E N 1.012 121.220 120.200 0.013 0.000 2.200 6 E HA 0.592 4.814 4.350 -0.213 0.000 0.283 6 E C -0.112 176.507 176.600 0.032 0.000 1.015 6 E CA -0.180 56.243 56.400 0.037 0.000 0.819 6 E CB 1.629 31.392 29.700 0.105 0.000 1.081 6 E HN 0.719 nan 8.360 nan 0.000 0.397 7 S N 0.854 116.565 115.700 0.019 0.000 2.806 7 S HA 0.844 5.186 4.470 -0.213 0.000 0.315 7 S C 1.007 175.604 174.600 -0.004 0.000 1.127 7 S CA -0.503 57.697 58.200 0.000 0.000 0.918 7 S CB 1.562 64.754 63.200 -0.013 0.000 1.240 7 S HN 0.799 nan 8.310 nan 0.000 0.552 8 G N -0.355 108.432 108.800 -0.023 0.000 2.308 8 G HA2 -0.096 3.736 3.960 -0.213 0.000 0.221 8 G HA3 -0.096 3.736 3.960 -0.213 0.000 0.221 8 G C 0.638 175.494 174.900 -0.073 0.000 1.032 8 G CA 0.087 45.162 45.100 -0.041 0.000 0.623 8 G HN 1.411 nan 8.290 nan 0.000 0.506 9 G N 0.164 108.915 108.800 -0.082 0.000 2.825 9 G HA2 0.591 4.423 3.960 -0.213 0.000 0.241 9 G HA3 0.591 4.423 3.960 -0.213 0.000 0.241 9 G C 0.867 175.718 174.900 -0.081 0.000 1.239 9 G CA 1.695 46.734 45.100 -0.102 0.000 0.859 9 G HN 2.052 nan 8.290 nan 0.000 0.598 10 G N -1.061 107.689 108.800 -0.082 0.000 2.356 10 G HA2 0.422 4.254 3.960 -0.213 0.000 0.266 10 G HA3 0.422 4.254 3.960 -0.213 0.000 0.266 10 G C -1.130 173.724 174.900 -0.076 0.000 1.312 10 G CA -0.234 44.821 45.100 -0.076 0.000 0.922 10 G HN 1.349 nan 8.290 nan 0.000 0.480 11 L N 0.110 121.291 121.223 -0.071 0.000 2.375 11 L HA 0.866 5.079 4.340 -0.213 0.000 0.271 11 L C -0.150 176.692 176.870 -0.046 0.000 1.107 11 L CA -0.699 54.108 54.840 -0.055 0.000 0.806 11 L CB 1.634 43.676 42.059 -0.027 0.000 1.146 11 L HN 1.087 nan 8.230 nan 0.000 0.447 12 V N 4.627 124.522 119.914 -0.033 0.000 2.733 12 V HA 0.396 4.389 4.120 -0.213 0.000 0.306 12 V C -0.647 175.411 176.094 -0.060 0.000 1.084 12 V CA -0.527 61.742 62.300 -0.053 0.000 0.905 12 V CB 2.152 33.956 31.823 -0.032 0.000 1.010 12 V HN 0.945 nan 8.190 nan 0.000 0.424 13 Q N 6.873 126.553 119.800 -0.200 0.000 2.337 13 Q HA 0.280 4.493 4.340 -0.213 0.000 0.270 13 Q C -2.402 173.595 176.000 -0.005 0.000 1.002 13 Q CA -1.213 54.451 55.803 -0.232 0.000 0.888 13 Q CB 0.750 29.099 28.738 -0.648 0.000 1.222 13 Q HN 0.528 nan 8.270 nan 0.000 0.400 14 P HA 0.002 nan 4.420 nan 0.000 0.267 14 P C 0.342 177.774 177.300 0.221 0.000 1.205 14 P CA 0.705 63.886 63.100 0.135 0.000 0.765 14 P CB 0.653 32.408 31.700 0.091 0.000 0.828 15 G N 0.743 109.639 108.800 0.160 0.000 2.157 15 G HA2 -0.186 3.647 3.960 -0.213 0.000 0.248 15 G HA3 -0.186 3.647 3.960 -0.213 0.000 0.248 15 G C 0.213 175.126 174.900 0.022 0.000 0.979 15 G CA -0.294 44.857 45.100 0.084 0.000 0.650 15 G HN 0.649 nan 8.290 nan 0.000 0.529 16 H N -0.030 119.045 119.070 0.009 0.000 2.585 16 H HA 0.778 5.207 4.556 -0.212 0.000 0.338 16 H C 0.597 175.919 175.328 -0.010 0.000 1.295 16 H CA 0.147 56.194 56.048 -0.003 0.000 1.356 16 H CB 1.660 31.419 29.762 -0.006 0.000 1.736 16 H HN 0.525 nan 8.280 nan 0.000 0.629 17 S N -0.299 115.460 115.700 0.098 0.000 2.566 17 S HA 0.756 5.098 4.470 -0.213 0.000 0.298 17 S C -0.545 174.044 174.600 -0.019 0.000 1.083 17 S CA -0.310 57.898 58.200 0.014 0.000 0.978 17 S CB 1.176 64.365 63.200 -0.017 0.000 1.073 17 S HN 0.628 nan 8.310 nan 0.000 0.491 18 L N 0.104 121.273 121.223 -0.091 0.000 2.482 18 L HA 1.019 5.231 4.340 -0.213 0.000 0.263 18 L C -0.158 176.603 176.870 -0.182 0.000 0.957 18 L CA -0.628 54.134 54.840 -0.130 0.000 0.836 18 L CB 0.406 42.363 42.059 -0.169 0.000 1.324 18 L HN 1.517 nan 8.230 nan 0.000 0.406 19 R N 3.088 123.511 120.500 -0.127 0.000 2.215 19 R HA 0.813 5.025 4.340 -0.213 0.000 0.336 19 R C -0.627 175.634 176.300 -0.066 0.000 0.996 19 R CA -0.406 55.634 56.100 -0.101 0.000 0.847 19 R CB 0.577 30.856 30.300 -0.034 0.000 1.127 19 R HN 0.910 nan 8.270 nan 0.000 0.465 20 L N 2.129 123.260 121.223 -0.155 0.000 2.305 20 L HA 0.411 4.623 4.340 -0.213 0.000 0.281 20 L C 0.835 177.782 176.870 0.129 0.000 1.085 20 L CA -0.381 54.408 54.840 -0.084 0.000 0.813 20 L CB 1.767 43.664 42.059 -0.269 0.000 1.157 20 L HN 0.761 nan 8.230 nan 0.000 0.436 21 S N 2.028 117.781 115.700 0.089 0.000 2.738 21 S HA 0.560 4.902 4.470 -0.213 0.000 0.284 21 S C -0.687 173.892 174.600 -0.035 0.000 1.146 21 S CA -0.494 57.634 58.200 -0.119 0.000 0.997 21 S CB 1.534 64.636 63.200 -0.164 0.000 1.081 21 S HN 0.797 nan 8.310 nan 0.000 0.553 22 c N 2.495 120.967 118.600 -0.214 0.000 3.146 22 c HA 0.674 5.117 4.570 -0.213 0.000 0.382 22 c C -0.199 173.750 174.090 -0.235 0.000 1.060 22 c CA -0.319 55.906 56.329 -0.173 0.000 1.304 22 c CB -0.902 41.467 42.510 -0.236 0.000 1.699 22 c HN 1.023 nan 8.230 nan 0.000 0.532 23 A N 4.454 127.159 122.820 -0.192 0.000 2.371 23 A HA 0.854 5.046 4.320 -0.213 0.000 0.257 23 A C 0.534 178.000 177.584 -0.195 0.000 1.089 23 A CA 0.635 52.541 52.037 -0.219 0.000 0.794 23 A CB 0.535 19.438 19.000 -0.161 0.000 1.029 23 A HN 1.847 nan 8.150 nan 0.000 0.488 24 T N -1.069 113.313 114.554 -0.286 0.000 2.903 24 T HA 0.821 5.044 4.350 -0.213 0.000 0.299 24 T C -0.681 173.813 174.700 -0.344 0.000 1.093 24 T CA -0.005 61.932 62.100 -0.272 0.000 1.002 24 T CB 1.469 70.115 68.868 -0.370 0.000 1.127 24 T HN 1.805 nan 8.240 nan 0.000 0.488 25 S N -0.458 115.074 115.700 -0.279 0.000 2.578 25 S HA 0.684 5.027 4.470 -0.213 0.000 0.285 25 S C 0.443 174.977 174.600 -0.110 0.000 1.126 25 S CA -0.383 57.672 58.200 -0.241 0.000 0.878 25 S CB 0.870 63.984 63.200 -0.144 0.000 1.091 25 S HN 2.440 nan 8.310 nan 0.000 0.450 26 G N 0.468 109.207 108.800 -0.101 0.000 2.175 26 G HA2 0.114 3.947 3.960 -0.213 0.000 0.182 26 G HA3 0.114 3.947 3.960 -0.213 0.000 0.182 26 G C -0.324 174.647 174.900 0.119 0.000 1.003 26 G CA 0.342 45.455 45.100 0.020 0.000 0.666 26 G HN 2.050 nan 8.290 nan 0.000 0.506 27 F N -2.033 117.877 119.950 -0.067 0.000 2.817 27 F HA 0.744 5.143 4.527 -0.213 0.000 0.317 27 F C -0.507 175.329 175.800 0.060 0.000 1.168 27 F CA -0.896 57.081 58.000 -0.039 0.000 0.911 27 F CB 0.772 39.677 39.000 -0.158 0.000 1.337 27 F HN -0.033 nan 8.300 nan 0.000 0.464 28 T N 3.693 118.430 114.554 0.305 0.000 3.151 28 T HA 0.176 4.398 4.350 -0.213 0.000 0.332 28 T C 0.683 175.626 174.700 0.406 0.000 1.245 28 T CA -0.139 62.096 62.100 0.225 0.000 1.019 28 T CB -0.433 68.580 68.868 0.242 0.000 1.109 28 T HN 0.578 nan 8.240 nan 0.000 0.621 29 F N 3.874 123.798 119.950 -0.043 0.000 2.184 29 F HA -0.362 4.037 4.527 -0.213 0.000 0.292 29 F C 2.838 178.820 175.800 0.305 0.000 1.154 29 F CA 2.841 60.901 58.000 0.099 0.000 1.288 29 F CB -1.275 37.670 39.000 -0.092 0.000 0.915 29 F HN 0.587 nan 8.300 nan 0.000 0.540 30 T N -1.806 112.857 114.554 0.182 0.000 2.751 30 T HA -0.282 3.941 4.350 -0.213 0.000 0.268 30 T C 1.518 176.267 174.700 0.081 0.000 1.045 30 T CA 2.015 64.174 62.100 0.098 0.000 1.142 30 T CB -0.827 68.145 68.868 0.173 0.000 0.851 30 T HN 0.377 nan 8.240 nan 0.000 0.474 31 D N -0.126 120.345 120.400 0.117 0.000 2.348 31 D HA 0.142 4.655 4.640 -0.213 0.000 0.216 31 D C -0.250 175.930 176.300 -0.200 0.000 0.970 31 D CA 0.646 54.602 54.000 -0.073 0.000 0.889 31 D CB -0.133 40.611 40.800 -0.094 0.000 0.912 31 D HN 0.575 nan 8.370 nan 0.000 0.524 32 Y N -0.417 119.921 120.300 0.062 0.000 2.446 32 Y HA 0.255 4.678 4.550 -0.212 0.000 0.345 32 Y C 0.051 176.043 175.900 0.153 0.000 0.984 32 Y CA -1.362 56.780 58.100 0.070 0.000 1.058 32 Y CB 0.963 39.447 38.460 0.041 0.000 1.220 32 Y HN -0.203 nan 8.280 nan 0.000 0.455 33 Y N 2.517 122.861 120.300 0.074 0.000 2.426 33 Y HA 0.258 4.681 4.550 -0.213 0.000 0.344 33 Y C 0.163 176.087 175.900 0.039 0.000 1.256 33 Y CA -1.184 56.947 58.100 0.051 0.000 1.451 33 Y CB 0.345 38.845 38.460 0.067 0.000 1.342 33 Y HN 0.329 nan 8.280 nan 0.000 0.600 34 M N 1.807 121.499 119.600 0.155 0.000 2.122 34 M HA 0.234 4.586 4.480 -0.213 0.000 0.269 34 M C -0.459 175.792 176.300 -0.081 0.000 0.954 34 M CA -0.391 54.903 55.300 -0.010 0.000 0.998 34 M CB 1.623 34.211 32.600 -0.020 0.000 1.755 34 M HN 0.532 nan 8.290 nan 0.000 0.459 35 S N 1.408 117.035 115.700 -0.121 0.000 2.640 35 S HA 0.590 4.932 4.470 -0.213 0.000 0.262 35 S C -1.083 173.335 174.600 -0.304 0.000 1.232 35 S CA -0.157 58.015 58.200 -0.047 0.000 0.988 35 S CB 0.797 64.118 63.200 0.203 0.000 1.034 35 S HN 0.647 nan 8.310 nan 0.000 0.569 36 W N -0.009 121.215 121.300 -0.126 0.000 3.042 36 W HA 0.605 5.137 4.660 -0.214 0.000 0.337 36 W C -1.321 175.138 176.519 -0.101 0.000 1.086 36 W CA -0.495 56.787 57.345 -0.105 0.000 1.236 36 W CB 1.381 30.795 29.460 -0.076 0.000 1.381 36 W HN 0.330 nan 8.180 nan 0.000 0.472 37 V N 3.396 123.466 119.914 0.260 0.000 3.130 37 V HA 0.695 4.687 4.120 -0.213 0.000 0.310 37 V C -0.334 175.887 176.094 0.213 0.000 1.158 37 V CA -1.346 61.094 62.300 0.234 0.000 1.029 37 V CB 2.199 34.162 31.823 0.233 0.000 1.057 37 V HN 0.576 nan 8.190 nan 0.000 0.436 38 R N 1.596 122.152 120.500 0.092 0.000 2.817 38 R HA 0.829 5.042 4.340 -0.213 0.000 0.268 38 R C -1.552 174.764 176.300 0.026 0.000 1.027 38 R CA -0.904 55.092 56.100 -0.174 0.000 0.928 38 R CB 2.430 32.221 30.300 -0.849 0.000 1.228 38 R HN 0.677 nan 8.270 nan 0.000 0.469 39 Q N 1.277 121.070 119.800 -0.012 0.000 2.268 39 Q HA 0.475 4.688 4.340 -0.213 0.000 0.266 39 Q C -2.753 173.267 176.000 0.034 0.000 1.006 39 Q CA -2.001 53.856 55.803 0.090 0.000 0.824 39 Q CB 3.324 32.193 28.738 0.217 0.000 1.306 39 Q HN 0.466 nan 8.270 nan 0.000 0.424 40 P HA 0.336 nan 4.420 nan 0.000 0.294 40 P C -2.598 174.740 177.300 0.064 0.000 1.294 40 P CA -1.796 61.335 63.100 0.052 0.000 0.827 40 P CB 0.747 32.481 31.700 0.057 0.000 0.992 41 P HA -0.159 nan 4.420 nan 0.000 0.247 41 P C 1.115 178.453 177.300 0.063 0.000 1.103 41 P CA 2.109 65.247 63.100 0.064 0.000 0.797 41 P CB -0.870 30.874 31.700 0.073 0.000 0.710 42 G N 1.625 110.460 108.800 0.059 0.000 2.179 42 G HA2 -0.304 3.528 3.960 -0.213 0.000 0.257 42 G HA3 -0.304 3.528 3.960 -0.213 0.000 0.257 42 G C 0.151 175.084 174.900 0.055 0.000 1.010 42 G CA 0.571 45.704 45.100 0.054 0.000 0.736 42 G HN 0.546 nan 8.290 nan 0.000 0.513 43 K N -0.919 119.518 120.400 0.062 0.000 2.372 43 K HA 0.838 5.031 4.320 -0.213 0.000 0.251 43 K C 0.446 177.090 176.600 0.074 0.000 1.055 43 K CA -0.176 56.149 56.287 0.063 0.000 0.879 43 K CB 1.352 33.889 32.500 0.063 0.000 1.384 43 K HN 0.635 nan 8.250 nan 0.000 0.465 44 A N 1.016 123.881 122.820 0.076 0.000 2.371 44 A HA 0.388 4.581 4.320 -0.213 0.000 0.257 44 A C -0.467 177.189 177.584 0.119 0.000 1.089 44 A CA -0.316 51.774 52.037 0.089 0.000 0.794 44 A CB -0.296 18.751 19.000 0.079 0.000 1.029 44 A HN 0.559 nan 8.150 nan 0.000 0.488 45 L N 1.413 122.727 121.223 0.152 0.000 2.453 45 L HA 0.251 4.463 4.340 -0.213 0.000 0.272 45 L C 0.820 177.817 176.870 0.212 0.000 1.182 45 L CA 0.355 55.325 54.840 0.216 0.000 0.858 45 L CB 0.306 42.544 42.059 0.298 0.000 1.120 45 L HN 0.691 nan 8.230 nan 0.000 0.474 46 E N 2.605 122.936 120.200 0.219 0.000 2.235 46 E HA 0.081 4.303 4.350 -0.213 0.000 0.252 46 E C -1.430 175.343 176.600 0.288 0.000 0.886 46 E CA -0.763 55.769 56.400 0.220 0.000 0.767 46 E CB 1.083 30.869 29.700 0.143 0.000 1.205 46 E HN 0.491 nan 8.360 nan 0.000 0.421 47 W N 6.000 127.396 121.300 0.159 0.000 2.322 47 W HA 0.023 4.555 4.660 -0.213 0.000 0.328 47 W C -0.052 176.582 176.519 0.192 0.000 1.395 47 W CA 0.342 57.797 57.345 0.183 0.000 1.267 47 W CB 0.434 29.988 29.460 0.157 0.000 1.259 47 W HN 0.640 nan 8.180 nan 0.000 0.560 48 L N 5.383 126.385 121.223 -0.369 0.000 2.425 48 L HA 0.504 4.716 4.340 -0.213 0.000 0.215 48 L C 1.286 177.694 176.870 -0.771 0.000 1.065 48 L CA 0.563 55.222 54.840 -0.300 0.000 0.842 48 L CB -0.677 41.415 42.059 0.055 0.000 1.033 48 L HN 0.677 nan 8.230 nan 0.000 0.474 49 G N 0.293 108.221 108.800 -1.454 0.000 2.345 49 G HA2 0.251 4.083 3.960 -0.213 0.000 0.310 49 G HA3 0.251 4.083 3.960 -0.213 0.000 0.310 49 G C -1.583 173.045 174.900 -0.454 0.000 1.476 49 G CA -0.516 43.764 45.100 -1.367 0.000 0.978 49 G HN -0.049 nan 8.290 nan 0.000 0.656 50 L N -1.028 120.159 121.223 -0.060 0.000 2.343 50 L HA 1.029 5.242 4.340 -0.213 0.000 0.264 50 L C 0.052 176.903 176.870 -0.031 0.000 1.050 50 L CA -1.150 53.752 54.840 0.103 0.000 0.956 50 L CB 1.140 43.403 42.059 0.339 0.000 1.576 50 L HN 1.183 nan 8.230 nan 0.000 0.521 51 I N -2.635 117.937 120.570 0.003 0.000 3.263 51 I HA 0.536 4.578 4.170 -0.213 0.000 0.314 51 I C 1.145 177.168 176.117 -0.156 0.000 1.269 51 I CA 0.112 61.381 61.300 -0.052 0.000 0.942 51 I CB 2.070 40.077 38.000 0.011 0.000 1.305 51 I HN 0.904 nan 8.210 nan 0.000 0.474 52 A N 2.619 125.267 122.820 -0.286 0.000 2.766 52 A HA -0.310 3.882 4.320 -0.213 0.000 0.298 52 A C 0.742 178.230 177.584 -0.160 0.000 1.185 52 A CA 2.575 54.505 52.037 -0.179 0.000 1.171 52 A CB -1.749 17.177 19.000 -0.125 0.000 0.683 52 A HN 0.798 nan 8.150 nan 0.000 0.422 53 N N -1.631 116.938 118.700 -0.219 0.000 2.433 53 N HA 0.342 4.954 4.740 -0.213 0.000 0.270 53 N C 0.915 176.294 175.510 -0.218 0.000 1.354 53 N CA 0.606 53.550 53.050 -0.177 0.000 0.889 53 N CB 0.518 38.910 38.487 -0.158 0.000 1.285 53 N HN 1.104 nan 8.380 nan 0.000 0.503 54 G N 1.417 110.058 108.800 -0.266 0.000 2.212 54 G HA2 -0.367 3.466 3.960 -0.213 0.000 0.267 54 G HA3 -0.367 3.466 3.960 -0.213 0.000 0.267 54 G C -0.004 174.814 174.900 -0.136 0.000 1.002 54 G CA 0.511 45.479 45.100 -0.219 0.000 0.729 54 G HN 0.488 nan 8.290 nan 0.000 0.517 55 Y N -1.229 119.004 120.300 -0.113 0.000 3.305 55 Y HA -0.259 4.164 4.550 -0.212 0.000 0.212 55 Y C 1.544 177.391 175.900 -0.089 0.000 1.248 55 Y CA 0.966 58.996 58.100 -0.116 0.000 1.359 55 Y CB -2.813 35.608 38.460 -0.065 0.000 1.407 55 Y HN 0.901 nan 8.280 nan 0.000 0.572 56 T N -0.566 113.982 114.554 -0.009 0.000 2.889 56 T HA 0.593 4.815 4.350 -0.213 0.000 0.291 56 T C 0.048 174.738 174.700 -0.017 0.000 0.995 56 T CA -1.208 60.893 62.100 0.001 0.000 1.092 56 T CB 2.073 70.928 68.868 -0.021 0.000 0.954 56 T HN 0.247 nan 8.240 nan 0.000 0.506 57 K N 2.242 122.664 120.400 0.038 0.000 2.235 57 K HA 0.552 4.745 4.320 -0.213 0.000 0.266 57 K C -0.749 175.858 176.600 0.012 0.000 0.980 57 K CA -0.650 55.627 56.287 -0.016 0.000 0.849 57 K CB 2.118 34.669 32.500 0.086 0.000 1.098 57 K HN 0.697 nan 8.250 nan 0.000 0.445 58 E N 1.847 121.988 120.200 -0.098 0.000 2.202 58 E HA 0.478 4.700 4.350 -0.213 0.000 0.272 58 E C -1.251 175.216 176.600 -0.221 0.000 0.951 58 E CA -0.478 55.953 56.400 0.050 0.000 0.813 58 E CB 1.043 30.877 29.700 0.224 0.000 1.151 58 E HN 0.478 nan 8.360 nan 0.000 0.398 59 Y N -0.261 120.097 120.300 0.096 0.000 2.805 59 Y HA 0.445 4.868 4.550 -0.213 0.000 0.323 59 Y C -0.268 175.640 175.900 0.013 0.000 1.279 59 Y CA -1.013 57.055 58.100 -0.054 0.000 1.103 59 Y CB 2.013 40.463 38.460 -0.017 0.000 1.324 59 Y HN 0.337 nan 8.280 nan 0.000 0.498 60 S N 0.135 115.912 115.700 0.129 0.000 2.442 60 S HA 0.520 4.862 4.470 -0.213 0.000 0.297 60 S C 0.781 175.445 174.600 0.106 0.000 1.131 60 S CA 0.031 58.330 58.200 0.166 0.000 1.092 60 S CB 0.981 64.247 63.200 0.110 0.000 0.998 60 S HN 0.827 nan 8.310 nan 0.000 0.478 61 A N 4.491 127.376 122.820 0.109 0.000 1.958 61 A HA -0.116 4.077 4.320 -0.213 0.000 0.221 61 A C 2.364 179.940 177.584 -0.014 0.000 1.178 61 A CA 2.565 54.630 52.037 0.046 0.000 0.642 61 A CB -1.469 17.564 19.000 0.056 0.000 0.816 61 A HN 1.108 nan 8.150 nan 0.000 0.453 62 S N -0.922 114.772 115.700 -0.010 0.000 2.515 62 S HA 0.207 4.549 4.470 -0.213 0.000 0.231 62 S C 1.552 176.042 174.600 -0.183 0.000 0.987 62 S CA 1.566 59.730 58.200 -0.061 0.000 0.936 62 S CB -0.481 62.710 63.200 -0.015 0.000 0.766 62 S HN 1.403 nan 8.310 nan 0.000 0.528 63 V N -2.004 117.783 119.914 -0.211 0.000 3.330 63 V HA 0.458 4.451 4.120 -0.213 0.000 0.309 63 V C -0.070 175.813 176.094 -0.352 0.000 1.481 63 V CA -0.378 61.623 62.300 -0.497 0.000 1.068 63 V CB -0.308 31.235 31.823 -0.467 0.000 0.935 63 V HN 0.249 nan 8.190 nan 0.000 0.453 64 K N 0.680 120.957 120.400 -0.205 0.000 2.218 64 K HA 0.604 4.797 4.320 -0.213 0.000 0.276 64 K C 1.279 177.745 176.600 -0.223 0.000 1.022 64 K CA 0.981 57.124 56.287 -0.240 0.000 0.946 64 K CB 0.996 33.409 32.500 -0.144 0.000 1.000 64 K HN 0.618 nan 8.250 nan 0.000 0.468 65 G N 3.113 111.767 108.800 -0.244 0.000 2.358 65 G HA2 -0.287 3.546 3.960 -0.213 0.000 0.224 65 G HA3 -0.287 3.546 3.960 -0.213 0.000 0.224 65 G C 1.124 175.950 174.900 -0.123 0.000 1.073 65 G CA 0.317 45.320 45.100 -0.162 0.000 0.635 65 G HN 0.645 nan 8.290 nan 0.000 0.509 66 R N -0.904 119.517 120.500 -0.131 0.000 2.128 66 R HA 0.339 4.551 4.340 -0.213 0.000 0.211 66 R C 0.058 176.506 176.300 0.247 0.000 1.067 66 R CA 0.394 56.490 56.100 -0.005 0.000 1.010 66 R CB 0.079 30.317 30.300 -0.105 0.000 0.922 66 R HN 0.253 nan 8.270 nan 0.000 0.457 67 F N 0.995 120.863 119.950 -0.137 0.000 2.411 67 F HA 0.309 4.708 4.527 -0.213 0.000 0.352 67 F C -0.061 175.679 175.800 -0.100 0.000 1.123 67 F CA -1.017 56.925 58.000 -0.096 0.000 1.044 67 F CB 1.717 40.702 39.000 -0.025 0.000 1.135 67 F HN -0.263 nan 8.300 nan 0.000 0.461 68 T N 5.109 119.736 114.554 0.123 0.000 2.771 68 T HA 0.628 4.850 4.350 -0.213 0.000 0.281 68 T C 0.214 175.029 174.700 0.191 0.000 0.982 68 T CA -0.433 61.757 62.100 0.149 0.000 0.978 68 T CB 1.185 70.083 68.868 0.049 0.000 0.930 68 T HN 0.247 nan 8.240 nan 0.000 0.447 69 I N 2.993 123.768 120.570 0.341 0.000 2.428 69 I HA 0.533 4.575 4.170 -0.213 0.000 0.296 69 I C 0.655 176.896 176.117 0.207 0.000 0.985 69 I CA -0.430 61.002 61.300 0.220 0.000 1.260 69 I CB 1.515 39.630 38.000 0.191 0.000 1.389 69 I HN 0.752 nan 8.210 nan 0.000 0.484 70 S N 4.972 120.817 115.700 0.243 0.000 2.720 70 S HA 0.930 5.273 4.470 -0.213 0.000 0.287 70 S C -0.949 173.825 174.600 0.291 0.000 1.168 70 S CA -1.108 57.211 58.200 0.197 0.000 0.832 70 S CB 2.426 65.690 63.200 0.107 0.000 1.166 70 S HN 0.740 nan 8.310 nan 0.000 0.493 71 R N -0.370 120.262 120.500 0.221 0.000 2.647 71 R HA 0.507 4.719 4.340 -0.213 0.000 0.260 71 R C -2.462 173.965 176.300 0.211 0.000 1.154 71 R CA -0.548 55.730 56.100 0.296 0.000 1.029 71 R CB 0.468 30.892 30.300 0.206 0.000 1.262 71 R HN 0.532 nan 8.270 nan 0.000 0.437 72 D N 1.938 122.528 120.400 0.318 0.000 2.380 72 D HA 0.173 4.685 4.640 -0.213 0.000 0.230 72 D C -0.255 176.171 176.300 0.209 0.000 1.154 72 D CA -0.298 53.824 54.000 0.204 0.000 0.859 72 D CB 0.829 41.768 40.800 0.233 0.000 1.045 72 D HN 0.560 nan 8.370 nan 0.000 0.495 73 N N 1.816 120.629 118.700 0.187 0.000 2.467 73 N HA -0.055 4.558 4.740 -0.213 0.000 0.184 73 N C 1.127 176.727 175.510 0.152 0.000 1.106 73 N CA 0.138 53.364 53.050 0.292 0.000 0.892 73 N CB 0.462 39.053 38.487 0.173 0.000 0.969 73 N HN 0.263 nan 8.380 nan 0.000 0.454 74 S N 0.466 116.211 115.700 0.075 0.000 2.414 74 S HA -0.079 4.263 4.470 -0.213 0.000 0.227 74 S C 2.179 176.770 174.600 -0.014 0.000 1.022 74 S CA 1.356 59.577 58.200 0.035 0.000 0.958 74 S CB 0.131 63.349 63.200 0.029 0.000 0.797 74 S HN 0.665 nan 8.310 nan 0.000 0.493 75 Q N -0.096 119.672 119.800 -0.053 0.000 2.164 75 Q HA 0.506 4.718 4.340 -0.213 0.000 0.226 75 Q C 0.592 176.424 176.000 -0.281 0.000 0.813 75 Q CA 0.501 56.231 55.803 -0.123 0.000 0.978 75 Q CB -0.252 28.434 28.738 -0.086 0.000 1.149 75 Q HN 0.426 nan 8.270 nan 0.000 0.489 76 S N -0.099 115.368 115.700 -0.389 0.000 3.968 76 S HA -0.105 4.237 4.470 -0.213 0.000 0.373 76 S C 0.190 174.001 174.600 -1.315 0.000 0.974 76 S CA 0.695 58.218 58.200 -1.128 0.000 1.124 76 S CB -2.646 60.022 63.200 -0.887 0.000 0.862 76 S HN 0.769 nan 8.310 nan 0.000 0.492 77 I N 0.158 120.297 120.570 -0.717 0.000 2.707 77 I HA 0.704 4.746 4.170 -0.213 0.000 0.309 77 I C 0.132 176.191 176.117 -0.097 0.000 1.001 77 I CA -1.128 59.891 61.300 -0.468 0.000 1.129 77 I CB 1.492 39.226 38.000 -0.443 0.000 1.308 77 I HN 0.247 nan 8.210 nan 0.000 0.466 78 L N 4.237 125.387 121.223 -0.122 0.000 2.307 78 L HA 0.515 4.727 4.340 -0.213 0.000 0.284 78 L C -1.413 175.496 176.870 0.065 0.000 1.023 78 L CA -0.030 54.854 54.840 0.073 0.000 0.810 78 L CB 1.119 43.140 42.059 -0.064 0.000 1.231 78 L HN 0.317 nan 8.230 nan 0.000 0.423 79 Y N 4.447 124.986 120.300 0.399 0.000 2.549 79 Y HA 0.716 5.138 4.550 -0.213 0.000 0.339 79 Y C -0.849 175.242 175.900 0.317 0.000 1.053 79 Y CA -0.711 57.602 58.100 0.355 0.000 1.105 79 Y CB 2.080 40.621 38.460 0.134 0.000 1.258 79 Y HN 0.488 nan 8.280 nan 0.000 0.478 80 L N 2.673 123.917 121.223 0.034 0.000 2.518 80 L HA 0.428 4.640 4.340 -0.213 0.000 0.262 80 L C -1.008 175.617 176.870 -0.408 0.000 0.982 80 L CA -0.436 54.057 54.840 -0.579 0.000 0.873 80 L CB 1.356 42.358 42.059 -1.763 0.000 1.198 80 L HN 0.667 nan 8.230 nan 0.000 0.427 81 Q N 3.810 123.463 119.800 -0.245 0.000 2.260 81 Q HA 0.841 5.053 4.340 -0.213 0.000 0.242 81 Q C -1.722 174.104 176.000 -0.290 0.000 0.932 81 Q CA -0.019 55.658 55.803 -0.210 0.000 0.891 81 Q CB 1.376 30.051 28.738 -0.105 0.000 1.222 81 Q HN 0.695 nan 8.270 nan 0.000 0.453 82 L N 1.814 123.102 121.223 0.108 0.000 2.751 82 L HA 0.629 4.841 4.340 -0.213 0.000 0.261 82 L C -0.735 176.202 176.870 0.112 0.000 0.927 82 L CA -0.544 54.377 54.840 0.134 0.000 0.968 82 L CB 1.677 43.798 42.059 0.102 0.000 1.432 82 L HN 0.742 nan 8.230 nan 0.000 0.439 83 R N 1.448 122.018 120.500 0.116 0.000 2.536 83 R HA 0.840 5.052 4.340 -0.213 0.000 0.279 83 R C 0.962 177.321 176.300 0.097 0.000 1.001 83 R CA 0.269 56.421 56.100 0.087 0.000 1.027 83 R CB 0.869 31.205 30.300 0.061 0.000 1.096 83 R HN 0.846 nan 8.270 nan 0.000 0.502 84 A N 0.736 123.603 122.820 0.079 0.000 1.892 84 A HA -0.070 4.122 4.320 -0.213 0.000 0.218 84 A C 2.314 179.954 177.584 0.093 0.000 1.188 84 A CA 2.395 54.482 52.037 0.083 0.000 0.631 84 A CB -0.974 18.066 19.000 0.067 0.000 0.822 84 A HN 1.367 nan 8.150 nan 0.000 0.447 85 E N 0.231 120.482 120.200 0.084 0.000 2.510 85 E HA -0.124 4.098 4.350 -0.213 0.000 0.202 85 E C 1.054 177.725 176.600 0.117 0.000 1.072 85 E CA 1.300 57.751 56.400 0.085 0.000 0.883 85 E CB -0.742 28.996 29.700 0.062 0.000 0.818 85 E HN 0.780 nan 8.360 nan 0.000 0.548 86 D N -0.449 120.047 120.400 0.160 0.000 2.379 86 D HA 0.073 4.585 4.640 -0.213 0.000 0.208 86 D C 0.096 176.565 176.300 0.281 0.000 1.065 86 D CA 0.049 54.203 54.000 0.257 0.000 0.848 86 D CB 0.307 41.321 40.800 0.357 0.000 0.949 86 D HN 0.176 nan 8.370 nan 0.000 0.509 87 S N 0.954 116.767 115.700 0.189 0.000 2.629 87 S HA 0.362 4.704 4.470 -0.213 0.000 0.302 87 S C 0.357 175.058 174.600 0.168 0.000 1.244 87 S CA -0.005 58.297 58.200 0.171 0.000 1.098 87 S CB 0.457 63.729 63.200 0.120 0.000 0.858 87 S HN 0.434 nan 8.310 nan 0.000 0.502 88 A N 3.765 126.717 122.820 0.221 0.000 2.428 88 A HA 0.686 4.878 4.320 -0.213 0.000 0.304 88 A C -0.832 176.832 177.584 0.133 0.000 1.085 88 A CA -0.927 51.173 52.037 0.106 0.000 0.605 88 A CB 0.645 19.597 19.000 -0.079 0.000 1.393 88 A HN 0.495 nan 8.150 nan 0.000 0.541 89 T N 1.027 115.564 114.554 -0.029 0.000 2.771 89 T HA 0.625 4.847 4.350 -0.213 0.000 0.281 89 T C -1.554 172.999 174.700 -0.246 0.000 0.982 89 T CA 0.260 62.314 62.100 -0.076 0.000 0.978 89 T CB 0.325 69.082 68.868 -0.186 0.000 0.930 89 T HN 0.346 nan 8.240 nan 0.000 0.447 90 Y N 2.033 122.215 120.300 -0.196 0.000 2.331 90 Y HA 0.497 4.918 4.550 -0.214 0.000 0.338 90 Y C -0.576 175.297 175.900 -0.046 0.000 0.992 90 Y CA -1.177 56.915 58.100 -0.013 0.000 1.121 90 Y CB 0.922 39.429 38.460 0.078 0.000 1.184 90 Y HN 0.560 nan 8.280 nan 0.000 0.469 91 Y N 2.165 122.670 120.300 0.341 0.000 2.328 91 Y HA 0.444 4.866 4.550 -0.214 0.000 0.336 91 Y C 0.061 175.895 175.900 -0.109 0.000 0.960 91 Y CA -1.672 56.531 58.100 0.171 0.000 1.134 91 Y CB 1.142 39.752 38.460 0.251 0.000 1.166 91 Y HN 0.723 nan 8.280 nan 0.000 0.464 92 c N 2.538 121.040 118.600 -0.164 0.000 2.388 92 c HA 0.932 5.375 4.570 -0.213 0.000 0.362 92 c C -0.133 173.684 174.090 -0.455 0.000 1.266 92 c CA -0.959 55.001 56.329 -0.615 0.000 2.028 92 c CB -0.303 41.688 42.510 -0.865 0.000 2.440 92 c HN 0.576 nan 8.230 nan 0.000 0.547 93 V N 3.554 123.085 119.914 -0.637 0.000 2.769 93 V HA 0.550 4.543 4.120 -0.213 0.000 0.312 93 V C 0.147 175.920 176.094 -0.535 0.000 1.061 93 V CA -0.664 61.176 62.300 -0.767 0.000 0.931 93 V CB 1.749 32.678 31.823 -1.489 0.000 1.010 93 V HN 0.915 nan 8.190 nan 0.000 0.433 94 R N 2.247 122.492 120.500 -0.426 0.000 2.216 94 R HA 0.250 4.462 4.340 -0.213 0.000 0.332 94 R C -0.456 175.701 176.300 -0.239 0.000 1.056 94 R CA -0.184 55.717 56.100 -0.332 0.000 0.901 94 R CB 0.513 30.489 30.300 -0.541 0.000 1.039 94 R HN 0.805 nan 8.270 nan 0.000 0.456 95 D N 2.135 122.498 120.400 -0.062 0.000 2.511 95 D HA 0.062 4.574 4.640 -0.213 0.000 0.276 95 D C -0.157 176.230 176.300 0.146 0.000 1.220 95 D CA -0.350 53.707 54.000 0.095 0.000 1.077 95 D CB 0.877 41.812 40.800 0.225 0.000 1.126 95 D HN 0.392 nan 8.370 nan 0.000 0.583 96 K N -0.869 119.506 120.400 -0.041 0.000 2.402 96 K HA 0.268 4.460 4.320 -0.213 0.000 0.265 96 K C -0.031 176.361 176.600 -0.347 0.000 0.978 96 K CA -0.123 56.028 56.287 -0.228 0.000 0.913 96 K CB 0.240 32.443 32.500 -0.495 0.000 0.954 96 K HN 0.351 nan 8.250 nan 0.000 0.511 97 G N -0.365 108.135 108.800 -0.501 0.000 2.766 97 G HA2 0.245 4.077 3.960 -0.213 0.000 0.288 97 G HA3 0.245 4.077 3.960 -0.213 0.000 0.288 97 G C -0.216 174.241 174.900 -0.738 0.000 1.408 97 G CA -0.656 43.869 45.100 -0.958 0.000 0.852 97 G HN 0.549 nan 8.290 nan 0.000 0.487 98 S N -0.923 114.210 115.700 -0.946 0.000 2.641 98 S HA -0.024 4.318 4.470 -0.213 0.000 0.239 98 S C 0.784 174.902 174.600 -0.803 0.000 0.972 98 S CA 1.096 58.791 58.200 -0.841 0.000 0.954 98 S CB -0.478 62.169 63.200 -0.921 0.000 0.767 98 S HN 0.584 nan 8.310 nan 0.000 0.539 99 Y N -2.361 117.838 120.300 -0.169 0.000 2.723 99 Y HA 0.462 4.884 4.550 -0.213 0.000 0.272 99 Y C 0.323 176.173 175.900 -0.083 0.000 1.142 99 Y CA -0.999 57.043 58.100 -0.096 0.000 1.217 99 Y CB 0.554 38.975 38.460 -0.065 0.000 1.391 99 Y HN 0.147 nan 8.280 nan 0.000 0.479 100 F N -0.357 119.624 119.950 0.050 0.000 2.392 100 F HA -0.182 4.217 4.527 -0.213 0.000 0.275 100 F C 0.846 176.786 175.800 0.233 0.000 0.713 100 F CA -0.095 57.965 58.000 0.099 0.000 1.829 100 F CB -1.137 37.927 39.000 0.107 0.000 2.166 100 F HN 0.128 nan 8.300 nan 0.000 0.344 101 A N -1.504 121.445 122.820 0.215 0.000 1.963 101 A HA 0.327 4.519 4.320 -0.213 0.000 0.207 101 A C 0.189 177.707 177.584 -0.111 0.000 1.243 101 A CA 0.674 52.739 52.037 0.045 0.000 0.728 101 A CB 0.031 19.014 19.000 -0.028 0.000 0.895 101 A HN 0.267 nan 8.150 nan 0.000 0.467 102 Y N -0.420 119.912 120.300 0.055 0.000 2.385 102 Y HA 0.414 4.837 4.550 -0.212 0.000 0.341 102 Y C -0.548 175.400 175.900 0.081 0.000 0.965 102 Y CA -0.812 57.307 58.100 0.032 0.000 1.180 102 Y CB 0.538 38.906 38.460 -0.153 0.000 1.139 102 Y HN 0.353 nan 8.280 nan 0.000 0.502 103 W N 1.225 122.464 121.300 -0.102 0.000 2.671 103 W HA 0.720 5.252 4.660 -0.212 0.000 0.360 103 W C 0.394 176.903 176.519 -0.017 0.000 1.128 103 W CA -1.509 55.770 57.345 -0.110 0.000 1.184 103 W CB 0.785 30.124 29.460 -0.201 0.000 1.415 103 W HN 0.558 nan 8.180 nan 0.000 0.604 104 G N 0.334 109.311 108.800 0.295 0.000 2.511 104 G HA2 0.329 4.162 3.960 -0.213 0.000 0.316 104 G HA3 0.329 4.162 3.960 -0.213 0.000 0.316 104 G C 0.440 175.577 174.900 0.394 0.000 1.210 104 G CA -0.455 44.794 45.100 0.249 0.000 0.969 104 G HN 0.450 nan 8.290 nan 0.000 0.492 105 Q N -0.174 119.792 119.800 0.276 0.000 2.378 105 Q HA 0.207 4.419 4.340 -0.213 0.000 0.205 105 Q C 0.938 177.132 176.000 0.324 0.000 0.954 105 Q CA 1.027 57.012 55.803 0.304 0.000 0.901 105 Q CB -0.435 28.395 28.738 0.154 0.000 0.981 105 Q HN 1.814 nan 8.270 nan 0.000 0.483 106 G N 0.443 109.348 108.800 0.176 0.000 2.733 106 G HA2 -0.201 3.631 3.960 -0.213 0.000 0.686 106 G HA3 -0.201 3.631 3.960 -0.213 0.000 0.686 106 G C -0.973 173.898 174.900 -0.049 0.000 1.373 106 G CA -0.058 44.972 45.100 -0.116 0.000 0.838 106 G HN 0.376 nan 8.290 nan 0.000 0.588 107 T N 0.107 114.653 114.554 -0.013 0.000 2.855 107 T HA 0.685 4.907 4.350 -0.213 0.000 0.281 107 T C 0.568 175.276 174.700 0.013 0.000 1.007 107 T CA 0.610 62.711 62.100 0.003 0.000 1.009 107 T CB 1.478 70.353 68.868 0.012 0.000 0.983 107 T HN 1.004 nan 8.240 nan 0.000 0.455 108 T N 3.201 117.755 114.554 0.000 0.000 2.889 108 T HA 0.578 4.800 4.350 -0.213 0.000 0.291 108 T C -0.831 173.875 174.700 0.010 0.000 0.995 108 T CA -0.333 61.779 62.100 0.020 0.000 1.092 108 T CB 0.407 69.274 68.868 -0.001 0.000 0.954 108 T HN 0.416 nan 8.240 nan 0.000 0.506 109 V N 4.565 124.513 119.914 0.057 0.000 2.483 109 V HA 0.442 4.435 4.120 -0.213 0.000 0.297 109 V C -0.045 176.070 176.094 0.036 0.000 1.027 109 V CA -0.661 61.642 62.300 0.006 0.000 0.855 109 V CB 2.213 33.995 31.823 -0.068 0.000 0.995 109 V HN 0.971 nan 8.190 nan 0.000 0.424 110 T N 4.552 119.098 114.554 -0.014 0.000 2.833 110 T HA 0.383 4.605 4.350 -0.213 0.000 0.297 110 T C -0.303 174.406 174.700 0.016 0.000 1.015 110 T CA -0.296 61.798 62.100 -0.009 0.000 0.963 110 T CB 1.224 70.027 68.868 -0.108 0.000 0.955 110 T HN 0.345 nan 8.240 nan 0.000 0.449 111 V N 3.569 123.518 119.914 0.059 0.000 2.372 111 V HA 0.628 4.620 4.120 -0.213 0.000 0.261 111 V C 0.411 176.565 176.094 0.100 0.000 1.055 111 V CA -0.288 62.055 62.300 0.071 0.000 0.930 111 V CB 0.505 32.380 31.823 0.087 0.000 1.031 111 V HN 0.849 nan 8.190 nan 0.000 0.479 112 S N 2.823 118.588 115.700 0.108 0.000 2.543 112 S HA 0.622 4.965 4.470 -0.213 0.000 0.273 112 S C 0.946 175.614 174.600 0.113 0.000 1.152 112 S CA 0.220 58.518 58.200 0.162 0.000 0.910 112 S CB 1.869 65.292 63.200 0.372 0.000 1.105 112 S HN 0.892 nan 8.310 nan 0.000 0.465 113 S N 2.518 118.255 115.700 0.063 0.000 2.387 113 S HA 0.490 4.833 4.470 -0.213 0.000 0.226 113 S C 1.152 175.752 174.600 0.000 0.000 1.026 113 S CA 1.058 59.268 58.200 0.017 0.000 0.972 113 S CB -0.658 nan 63.200 nan 0.000 0.814 113 S HN 1.483 nan 8.310 nan 0.000 0.477 114 A N 1.278 124.073 122.820 -0.041 0.000 2.615 114 A HA 0.266 4.458 4.320 -0.213 0.000 0.230 114 A C 0.515 178.069 177.584 -0.050 0.000 1.062 114 A CA 0.219 52.153 52.037 -0.173 0.000 0.758 114 A CB -0.030 18.639 19.000 -0.551 0.000 0.995 114 A HN 0.529 nan 8.150 nan 0.000 0.511 115 K N 0.189 120.539 120.400 -0.083 0.000 2.126 115 K HA 0.309 4.501 4.320 -0.213 0.000 0.257 115 K C -0.231 176.459 176.600 0.150 0.000 1.007 115 K CA -0.086 56.218 56.287 0.029 0.000 0.928 115 K CB 0.537 33.037 32.500 -0.001 0.000 1.013 115 K HN 0.766 nan 8.250 nan 0.000 0.473 116 T N 1.794 116.472 114.554 0.206 0.000 2.794 116 T HA 0.199 4.422 4.350 -0.213 0.000 0.296 116 T C -0.354 174.479 174.700 0.222 0.000 0.949 116 T CA -0.639 61.630 62.100 0.281 0.000 1.101 116 T CB 0.628 69.601 68.868 0.175 0.000 0.905 116 T HN 0.553 nan 8.240 nan 0.000 0.516 117 T N 2.470 117.199 114.554 0.291 0.000 2.881 117 T HA 0.520 4.742 4.350 -0.213 0.000 0.290 117 T C -2.891 171.986 174.700 0.294 0.000 1.000 117 T CA -2.102 60.130 62.100 0.219 0.000 0.978 117 T CB 1.718 70.664 68.868 0.129 0.000 0.997 117 T HN 0.266 nan 8.240 nan 0.000 0.443 118 P HA 0.219 nan 4.420 nan 0.000 0.270 118 P C -2.660 174.689 177.300 0.082 0.000 1.227 118 P CA -1.023 62.220 63.100 0.238 0.000 0.788 118 P CB -0.451 31.338 31.700 0.148 0.000 0.926 119 P HA 0.308 nan 4.420 nan 0.000 0.283 119 P C -0.628 176.604 177.300 -0.114 0.000 1.278 119 P CA -0.387 62.664 63.100 -0.081 0.000 0.834 119 P CB 0.490 32.009 31.700 -0.302 0.000 1.150 120 S N 0.465 116.060 115.700 -0.176 0.000 2.456 120 S HA 0.553 4.895 4.470 -0.213 0.000 0.316 120 S C -0.354 173.833 174.600 -0.689 0.000 1.089 120 S CA -0.654 57.318 58.200 -0.379 0.000 1.101 120 S CB 0.266 63.283 63.200 -0.305 0.000 0.995 120 S HN 0.196 nan 8.310 nan 0.000 0.468 121 V N 4.356 123.888 119.914 -0.638 0.000 2.398 121 V HA 0.609 4.601 4.120 -0.213 0.000 0.286 121 V C -1.307 174.497 176.094 -0.483 0.000 1.026 121 V CA -0.482 61.517 62.300 -0.501 0.000 0.868 121 V CB 0.244 31.913 31.823 -0.257 0.000 0.982 121 V HN 0.740 nan 8.190 nan 0.000 0.443 122 Y N 5.510 125.815 120.300 0.008 0.000 2.442 122 Y HA 0.542 4.961 4.550 -0.219 0.000 0.344 122 Y C -2.464 173.466 175.900 0.050 0.000 0.976 122 Y CA -3.513 54.603 58.100 0.027 0.000 1.040 122 Y CB 2.051 40.529 38.460 0.030 0.000 1.228 122 Y HN 0.411 nan 8.280 nan 0.000 0.451 123 P HA 0.126 nan 4.420 nan 0.000 0.282 123 P C -0.729 176.676 177.300 0.175 0.000 1.274 123 P CA -0.228 62.984 63.100 0.187 0.000 0.770 123 P CB 1.124 32.916 31.700 0.153 0.000 0.867 124 L N 3.744 125.084 121.223 0.195 0.000 2.328 124 L HA 0.392 4.604 4.340 -0.213 0.000 0.280 124 L C 0.886 177.824 176.870 0.113 0.000 1.111 124 L CA -0.382 54.545 54.840 0.147 0.000 0.909 124 L CB -0.545 41.605 42.059 0.152 0.000 1.277 124 L HN 0.387 nan 8.230 nan 0.000 0.433 125 A N 5.911 128.783 122.820 0.087 0.000 2.306 125 A HA 0.823 5.016 4.320 -0.213 0.000 0.314 125 A C -1.754 175.854 177.584 0.040 0.000 1.164 125 A CA -1.081 50.992 52.037 0.060 0.000 0.822 125 A CB 0.182 19.216 19.000 0.057 0.000 1.130 125 A HN 0.490 nan 8.150 nan 0.000 0.496 126 P HA 0.274 nan 4.420 nan 0.000 0.314 126 P C 0.828 178.138 177.300 0.017 0.000 1.376 126 P CA 1.083 64.193 63.100 0.018 0.000 0.821 126 P CB 0.326 32.031 31.700 0.009 0.000 1.691 127 G N -2.144 106.662 108.800 0.011 0.000 2.440 127 G HA2 0.050 3.883 3.960 -0.213 0.000 0.114 127 G HA3 0.050 3.883 3.960 -0.213 0.000 0.114 127 G C -0.073 174.831 174.900 0.007 0.000 0.940 127 G CA 0.074 45.180 45.100 0.009 0.000 1.305 127 G HN 0.543 nan 8.290 nan 0.000 0.525 132 T N 0.264 114.815 114.554 -0.006 0.000 3.193 132 T HA 0.547 4.770 4.350 -0.213 0.000 0.407 132 T C 1.261 175.956 174.700 -0.009 0.000 1.146 132 T CA 2.090 64.187 62.100 -0.006 0.000 1.085 132 T CB -1.050 67.815 68.868 -0.005 0.000 1.424 132 T HN 2.409 nan 8.240 nan 0.000 0.521 133 N N -1.595 117.100 118.700 -0.009 0.000 2.470 133 N HA 0.279 4.892 4.740 -0.213 0.000 0.292 133 N C 1.153 176.654 175.510 -0.016 0.000 1.531 133 N CA 1.186 54.230 53.050 -0.011 0.000 0.780 133 N CB -1.916 36.564 38.487 -0.011 0.000 0.975 133 N HN 1.871 nan 8.380 nan 0.000 0.466 134 S N 0.771 116.461 115.700 -0.016 0.000 2.382 134 S HA 0.183 4.526 4.470 -0.213 0.000 0.228 134 S C 1.222 175.805 174.600 -0.028 0.000 1.027 134 S CA 2.005 60.193 58.200 -0.020 0.000 0.991 134 S CB 0.141 63.330 63.200 -0.019 0.000 0.823 134 S HN 0.956 nan 8.310 nan 0.000 0.469 135 M N 1.898 121.481 119.600 -0.029 0.000 2.023 135 M HA 0.446 4.798 4.480 -0.213 0.000 0.325 135 M C -0.612 175.665 176.300 -0.040 0.000 0.963 135 M CA -1.768 53.507 55.300 -0.041 0.000 0.928 135 M CB 0.556 33.130 32.600 -0.043 0.000 1.429 135 M HN 0.041 nan 8.290 nan 0.000 0.404 136 V N 4.700 124.586 119.914 -0.046 0.000 2.583 136 V HA 0.460 4.453 4.120 -0.213 0.000 0.287 136 V C -0.029 176.028 176.094 -0.061 0.000 1.051 136 V CA 0.041 62.315 62.300 -0.043 0.000 1.010 136 V CB 1.312 33.112 31.823 -0.039 0.000 0.988 136 V HN 0.919 nan 8.190 nan 0.000 0.478 137 T N 8.379 122.906 114.554 -0.045 0.000 2.743 137 T HA 0.620 4.842 4.350 -0.213 0.000 0.293 137 T C -0.380 174.286 174.700 -0.056 0.000 0.945 137 T CA -0.329 61.740 62.100 -0.051 0.000 1.030 137 T CB 0.460 69.321 68.868 -0.012 0.000 0.912 137 T HN 0.516 nan 8.240 nan 0.000 0.483 138 L N 1.972 123.123 121.223 -0.119 0.000 2.323 138 L HA 0.948 5.161 4.340 -0.213 0.000 0.265 138 L C 0.538 177.355 176.870 -0.087 0.000 1.012 138 L CA -1.075 53.703 54.840 -0.104 0.000 0.820 138 L CB 2.284 44.246 42.059 -0.162 0.000 1.334 138 L HN 0.845 nan 8.230 nan 0.000 0.427 139 G N -0.561 108.316 108.800 0.128 0.000 2.682 139 G HA2 0.582 4.414 3.960 -0.213 0.000 0.290 139 G HA3 0.582 4.414 3.960 -0.213 0.000 0.290 139 G C -2.242 172.982 174.900 0.541 0.000 1.425 139 G CA -0.386 44.925 45.100 0.352 0.000 0.807 139 G HN 0.597 nan 8.290 nan 0.000 0.482 140 c N 0.760 119.647 118.600 0.479 0.000 2.481 140 c HA 0.669 5.111 4.570 -0.213 0.000 0.324 140 c C -0.437 173.731 174.090 0.130 0.000 1.170 140 c CA -0.663 55.797 56.329 0.219 0.000 1.361 140 c CB 0.463 42.927 42.510 -0.078 0.000 1.977 140 c HN 0.684 nan 8.230 nan 0.000 0.459 141 L N 6.692 127.973 121.223 0.096 0.000 2.277 141 L HA 0.575 4.787 4.340 -0.213 0.000 0.284 141 L C -0.703 176.137 176.870 -0.050 0.000 1.028 141 L CA -0.103 54.781 54.840 0.073 0.000 0.835 141 L CB 1.183 43.336 42.059 0.156 0.000 1.215 141 L HN 0.552 nan 8.230 nan 0.000 0.425 142 V N 4.917 124.803 119.914 -0.047 0.000 2.304 142 V HA 0.380 4.373 4.120 -0.213 0.000 0.269 142 V C 0.025 176.133 176.094 0.022 0.000 1.036 142 V CA -0.691 61.541 62.300 -0.115 0.000 0.840 142 V CB 0.887 32.597 31.823 -0.188 0.000 1.036 142 V HN 0.746 nan 8.190 nan 0.000 0.466 143 K N 3.279 123.674 120.400 -0.009 0.000 2.316 143 K HA 0.757 4.949 4.320 -0.213 0.000 0.251 143 K C 0.333 176.992 176.600 0.099 0.000 0.934 143 K CA 0.004 56.347 56.287 0.094 0.000 0.802 143 K CB 2.026 34.585 32.500 0.099 0.000 1.171 143 K HN 1.093 nan 8.250 nan 0.000 0.426 144 G N 2.923 111.801 108.800 0.131 0.000 2.370 144 G HA2 -0.244 3.589 3.960 -0.213 0.000 0.268 144 G HA3 -0.244 3.589 3.960 -0.213 0.000 0.268 144 G C -0.920 174.066 174.900 0.144 0.000 1.122 144 G CA 0.601 45.757 45.100 0.093 0.000 0.963 144 G HN 0.837 nan 8.290 nan 0.000 0.500 145 Y N -1.802 118.516 120.300 0.030 0.000 2.662 145 Y HA 0.905 5.316 4.550 -0.230 0.000 0.335 145 Y C -0.638 175.427 175.900 0.274 0.000 1.066 145 Y CA -2.727 55.371 58.100 -0.004 0.000 1.116 145 Y CB 1.698 39.936 38.460 -0.370 0.000 1.308 145 Y HN 0.783 nan 8.280 nan 0.000 0.502 146 F N 2.255 122.286 119.950 0.136 0.000 2.689 146 F HA 0.493 4.889 4.527 -0.219 0.000 0.314 146 F C -3.074 172.943 175.800 0.360 0.000 1.068 146 F CA -1.418 56.683 58.000 0.168 0.000 1.023 146 F CB 1.719 40.706 39.000 -0.021 0.000 1.264 146 F HN 0.482 nan 8.300 nan 0.000 0.474 147 P HA 0.284 nan 4.420 nan 0.000 0.341 147 P C -1.012 176.335 177.300 0.078 0.000 1.297 147 P CA -0.088 62.657 63.100 -0.590 0.000 0.761 147 P CB 1.082 32.260 31.700 -0.871 0.000 1.574 148 E N -0.063 120.111 120.200 -0.042 0.000 2.349 148 E HA 0.301 4.523 4.350 -0.213 0.000 0.262 148 E C -1.832 174.797 176.600 0.048 0.000 1.088 148 E CA -1.152 55.254 56.400 0.011 0.000 0.899 148 E CB 0.053 29.606 29.700 -0.245 0.000 1.044 148 E HN 0.421 nan 8.360 nan 0.000 0.420 149 P HA 0.315 nan 4.420 nan 0.000 0.319 149 P C -1.024 176.335 177.300 0.099 0.000 1.291 149 P CA -0.592 62.560 63.100 0.087 0.000 0.817 149 P CB 1.050 32.755 31.700 0.009 0.000 1.349 150 V N -4.725 115.143 119.914 -0.077 0.000 2.680 150 V HA 0.651 4.644 4.120 -0.213 0.000 0.309 150 V C -0.134 175.875 176.094 -0.142 0.000 1.052 150 V CA -0.539 61.634 62.300 -0.211 0.000 0.908 150 V CB 1.205 32.660 31.823 -0.613 0.000 1.001 150 V HN 0.521 nan 8.190 nan 0.000 0.431 151 T N 2.844 117.326 114.554 -0.120 0.000 2.806 151 T HA 0.617 4.840 4.350 -0.213 0.000 0.290 151 T C -0.682 173.930 174.700 -0.147 0.000 0.966 151 T CA -0.073 61.965 62.100 -0.104 0.000 1.060 151 T CB 1.069 69.893 68.868 -0.074 0.000 0.927 151 T HN 0.728 nan 8.240 nan 0.000 0.485 152 V N 5.432 125.261 119.914 -0.142 0.000 2.444 152 V HA 0.717 4.709 4.120 -0.213 0.000 0.294 152 V C 0.145 176.115 176.094 -0.207 0.000 1.022 152 V CA -0.518 61.656 62.300 -0.211 0.000 0.850 152 V CB 1.993 33.704 31.823 -0.185 0.000 0.992 152 V HN 1.147 nan 8.190 nan 0.000 0.426 153 T N 1.007 115.379 114.554 -0.303 0.000 2.864 153 T HA 0.720 4.942 4.350 -0.213 0.000 0.299 153 T C -1.498 172.968 174.700 -0.390 0.000 1.166 153 T CA -0.770 61.201 62.100 -0.216 0.000 1.007 153 T CB 1.771 70.593 68.868 -0.077 0.000 1.219 153 T HN 0.407 nan 8.240 nan 0.000 0.506 154 W N 0.066 121.361 121.300 -0.008 0.000 2.666 154 W HA 0.631 5.151 4.660 -0.232 0.000 0.334 154 W C 0.198 176.714 176.519 -0.006 0.000 1.051 154 W CA -0.470 56.872 57.345 -0.004 0.000 1.224 154 W CB 0.604 30.062 29.460 -0.002 0.000 1.405 154 W HN 0.998 nan 8.180 nan 0.000 0.513 155 N N 2.070 120.898 118.700 0.214 0.000 2.642 155 N HA -0.242 4.370 4.740 -0.213 0.000 0.269 155 N C 0.193 175.747 175.510 0.072 0.000 1.073 155 N CA 1.042 54.164 53.050 0.120 0.000 0.748 155 N CB -0.663 37.891 38.487 0.112 0.000 0.894 155 N HN 0.558 nan 8.380 nan 0.000 0.548 156 S N -0.399 115.325 115.700 0.040 0.000 3.462 156 S HA -0.228 4.114 4.470 -0.213 0.000 0.370 156 S C 1.484 176.096 174.600 0.021 0.000 1.028 156 S CA 1.709 59.918 58.200 0.015 0.000 1.119 156 S CB -1.451 61.756 63.200 0.012 0.000 0.906 156 S HN 1.285 nan 8.310 nan 0.000 0.471 157 G N -1.237 107.585 108.800 0.036 0.000 2.184 157 G HA2 -0.325 3.507 3.960 -0.213 0.000 0.264 157 G HA3 -0.325 3.507 3.960 -0.213 0.000 0.264 157 G C 0.972 175.900 174.900 0.046 0.000 0.975 157 G CA 1.347 46.472 45.100 0.040 0.000 0.642 157 G HN 1.428 nan 8.290 nan 0.000 0.536 158 S N -0.855 114.874 115.700 0.049 0.000 2.383 158 S HA 0.524 4.866 4.470 -0.213 0.000 0.227 158 S C 1.857 176.484 174.600 0.045 0.000 1.026 158 S CA 2.139 60.363 58.200 0.039 0.000 0.981 158 S CB -0.328 62.892 63.200 0.034 0.000 0.818 158 S HN 2.014 nan 8.310 nan 0.000 0.472 159 L N 2.638 123.904 121.223 0.072 0.000 2.389 159 L HA 0.685 4.897 4.340 -0.213 0.000 0.265 159 L C 1.352 178.268 176.870 0.075 0.000 1.167 159 L CA 0.286 55.163 54.840 0.062 0.000 1.045 159 L CB -0.771 41.329 42.059 0.068 0.000 1.351 159 L HN 0.451 nan 8.230 nan 0.000 0.419 160 S N -1.030 114.697 115.700 0.044 0.000 2.421 160 S HA 0.014 4.356 4.470 -0.213 0.000 0.224 160 S C 1.256 175.863 174.600 0.011 0.000 1.035 160 S CA 0.743 58.968 58.200 0.043 0.000 0.953 160 S CB -0.101 63.115 63.200 0.027 0.000 0.810 160 S HN 0.695 nan 8.310 nan 0.000 0.497 161 S N 1.336 117.028 115.700 -0.014 0.000 2.525 161 S HA 0.442 4.785 4.470 -0.213 0.000 0.285 161 S C 1.078 175.631 174.600 -0.079 0.000 1.283 161 S CA 0.409 58.585 58.200 -0.040 0.000 1.072 161 S CB 0.022 63.199 63.200 -0.039 0.000 0.867 161 S HN 0.887 nan 8.310 nan 0.000 0.492 162 G N 3.052 111.793 108.800 -0.098 0.000 2.338 162 G HA2 -0.192 3.640 3.960 -0.213 0.000 0.296 162 G HA3 -0.192 3.640 3.960 -0.213 0.000 0.296 162 G C -0.095 174.659 174.900 -0.242 0.000 1.040 162 G CA 0.206 45.202 45.100 -0.173 0.000 1.004 162 G HN 0.727 nan 8.290 nan 0.000 0.509 163 V N 0.194 120.007 119.914 -0.167 0.000 2.732 163 V HA 0.636 4.628 4.120 -0.213 0.000 0.310 163 V C 0.025 176.083 176.094 -0.060 0.000 1.053 163 V CA -1.135 61.092 62.300 -0.122 0.000 0.957 163 V CB 1.956 33.813 31.823 0.057 0.000 1.018 163 V HN 0.377 nan 8.190 nan 0.000 0.452 164 H N 1.292 120.341 119.070 -0.036 0.000 2.645 164 H HA 0.432 4.866 4.556 -0.203 0.000 0.257 164 H C -0.212 174.958 175.328 -0.264 0.000 1.269 164 H CA -0.433 55.486 56.048 -0.214 0.000 1.409 164 H CB 1.023 30.670 29.762 -0.193 0.000 1.434 164 H HN 0.615 nan 8.280 nan 0.000 0.505 165 T N 3.930 118.430 114.554 -0.090 0.000 2.806 165 T HA 0.333 4.555 4.350 -0.213 0.000 0.290 165 T C 0.288 174.843 174.700 -0.241 0.000 0.966 165 T CA -0.267 61.815 62.100 -0.030 0.000 1.060 165 T CB 0.361 69.260 68.868 0.053 0.000 0.927 165 T HN 0.128 nan 8.240 nan 0.000 0.485 166 F N 3.170 123.163 119.950 0.072 0.000 2.408 166 F HA 0.478 5.037 4.527 0.054 0.000 0.325 166 F C -1.779 174.040 175.800 0.033 0.000 1.082 166 F CA -2.638 55.386 58.000 0.039 0.000 1.032 166 F CB 0.191 39.215 39.000 0.041 0.000 1.259 166 F HN 0.325 nan 8.300 nan 0.000 0.503 167 P HA 0.226 nan 4.420 nan 0.000 0.271 167 P C -0.953 176.423 177.300 0.127 0.000 1.216 167 P CA -0.429 62.740 63.100 0.116 0.000 0.776 167 P CB 0.467 32.222 31.700 0.092 0.000 0.881 168 A N 2.889 125.749 122.820 0.066 0.000 2.445 168 A HA 0.332 4.525 4.320 -0.213 0.000 0.242 168 A C -0.111 177.547 177.584 0.123 0.000 1.075 168 A CA -0.040 52.044 52.037 0.077 0.000 0.777 168 A CB -0.007 18.943 19.000 -0.082 0.000 1.013 168 A HN 0.397 nan 8.150 nan 0.000 0.493 169 V N 3.205 123.247 119.914 0.214 0.000 2.448 169 V HA 0.313 4.306 4.120 -0.213 0.000 0.295 169 V C -0.347 175.920 176.094 0.289 0.000 1.025 169 V CA -0.514 61.918 62.300 0.220 0.000 0.859 169 V CB 1.421 33.319 31.823 0.125 0.000 0.988 169 V HN 0.804 nan 8.190 nan 0.000 0.431 170 L N 4.855 126.224 121.223 0.244 0.000 2.290 170 L HA 0.487 4.700 4.340 -0.213 0.000 0.284 170 L C -0.121 176.726 176.870 -0.039 0.000 1.078 170 L CA 0.779 55.596 54.840 -0.039 0.000 0.815 170 L CB 0.919 42.865 42.059 -0.188 0.000 1.162 170 L HN 0.763 nan 8.230 nan 0.000 0.435 171 Q N 3.638 123.391 119.800 -0.078 0.000 2.269 171 Q HA 0.226 4.438 4.340 -0.213 0.000 0.263 171 Q C -0.265 175.683 176.000 -0.085 0.000 0.983 171 Q CA -0.260 55.511 55.803 -0.053 0.000 0.777 171 Q CB 1.596 30.325 28.738 -0.016 0.000 1.273 171 Q HN 0.747 nan 8.270 nan 0.000 0.440 172 S N 2.665 118.314 115.700 -0.084 0.000 3.698 172 S HA -0.261 4.082 4.470 -0.213 0.000 0.338 172 S C 0.188 174.689 174.600 -0.166 0.000 1.089 172 S CA 2.121 60.260 58.200 -0.102 0.000 0.991 172 S CB -2.115 61.036 63.200 -0.081 0.000 0.909 172 S HN 1.246 nan 8.310 nan 0.000 0.485 173 D N -1.106 119.176 120.400 -0.197 0.000 2.689 173 D HA -0.164 4.349 4.640 -0.213 0.000 0.237 173 D C -0.166 175.879 176.300 -0.425 0.000 1.148 173 D CA 1.523 55.341 54.000 -0.303 0.000 0.656 173 D CB -1.649 38.974 40.800 -0.296 0.000 1.050 173 D HN 0.668 nan 8.370 nan 0.000 0.426 174 L N -1.318 119.689 121.223 -0.361 0.000 2.466 174 L HA 0.672 4.885 4.340 -0.213 0.000 0.258 174 L C -0.928 175.759 176.870 -0.306 0.000 0.973 174 L CA -0.940 53.709 54.840 -0.318 0.000 0.826 174 L CB 2.157 44.110 42.059 -0.178 0.000 1.372 174 L HN 0.326 nan 8.230 nan 0.000 0.409 175 Y N 0.679 120.843 120.300 -0.226 0.000 2.387 175 Y HA 0.568 4.982 4.550 -0.226 0.000 0.330 175 Y C 0.443 176.240 175.900 -0.171 0.000 1.133 175 Y CA -0.484 57.388 58.100 -0.380 0.000 1.152 175 Y CB 2.112 39.939 38.460 -1.055 0.000 1.215 175 Y HN 0.336 nan 8.280 nan 0.000 0.466 176 T N 4.656 119.350 114.554 0.233 0.000 3.071 176 T HA 0.666 4.888 4.350 -0.213 0.000 0.311 176 T C -1.649 173.197 174.700 0.244 0.000 1.042 176 T CA -0.613 61.637 62.100 0.249 0.000 1.028 176 T CB 0.471 69.425 68.868 0.145 0.000 1.068 176 T HN 0.449 nan 8.240 nan 0.000 0.451 177 L N 1.300 122.662 121.223 0.232 0.000 2.359 177 L HA 1.020 5.232 4.340 -0.213 0.000 0.256 177 L C -0.271 176.683 176.870 0.139 0.000 1.026 177 L CA -1.035 53.912 54.840 0.178 0.000 0.828 177 L CB 1.509 43.679 42.059 0.184 0.000 1.406 177 L HN 0.529 nan 8.230 nan 0.000 0.413 178 S N -0.930 114.884 115.700 0.190 0.000 2.600 178 S HA 0.864 5.207 4.470 -0.213 0.000 0.300 178 S C -0.515 174.356 174.600 0.451 0.000 1.087 178 S CA -0.746 57.592 58.200 0.229 0.000 0.965 178 S CB 1.635 64.885 63.200 0.084 0.000 1.089 178 S HN 0.762 nan 8.310 nan 0.000 0.496 179 S N 1.418 117.380 115.700 0.437 0.000 2.776 179 S HA 0.616 4.958 4.470 -0.213 0.000 0.284 179 S C -0.584 174.424 174.600 0.680 0.000 1.160 179 S CA -0.588 57.935 58.200 0.539 0.000 1.051 179 S CB 0.779 64.207 63.200 0.380 0.000 1.037 179 S HN 0.977 nan 8.310 nan 0.000 0.485 180 S N 3.468 119.497 115.700 0.549 0.000 2.565 180 S HA 0.845 5.188 4.470 -0.213 0.000 0.290 180 S C -0.455 174.134 174.600 -0.018 0.000 1.150 180 S CA -0.580 57.800 58.200 0.299 0.000 1.058 180 S CB 1.643 65.058 63.200 0.357 0.000 1.032 180 S HN 0.748 nan 8.310 nan 0.000 0.510 181 V N 2.205 121.910 119.914 -0.349 0.000 2.876 181 V HA 0.745 4.737 4.120 -0.213 0.000 0.312 181 V C -0.937 174.950 176.094 -0.345 0.000 1.085 181 V CA -0.270 61.697 62.300 -0.555 0.000 0.945 181 V CB 2.438 33.547 31.823 -1.191 0.000 1.017 181 V HN 1.090 nan 8.190 nan 0.000 0.428 182 T N 5.848 120.235 114.554 -0.278 0.000 3.241 182 T HA 0.385 4.608 4.350 -0.213 0.000 0.387 182 T C -0.361 174.241 174.700 -0.165 0.000 1.451 182 T CA -0.146 61.843 62.100 -0.185 0.000 1.363 182 T CB 0.571 69.353 68.868 -0.144 0.000 1.074 182 T HN 0.981 nan 8.240 nan 0.000 0.598 183 V N 1.622 121.439 119.914 -0.161 0.000 3.036 183 V HA 0.696 4.689 4.120 -0.213 0.000 0.308 183 V C -2.614 173.430 176.094 -0.082 0.000 1.070 183 V CA -2.655 59.574 62.300 -0.119 0.000 1.056 183 V CB 0.424 32.178 31.823 -0.115 0.000 1.084 183 V HN 0.297 nan 8.190 nan 0.000 0.471 184 P HA 0.371 nan 4.420 nan 0.000 0.274 184 P C 0.833 178.110 177.300 -0.038 0.000 1.256 184 P CA 0.430 63.503 63.100 -0.046 0.000 0.795 184 P CB 0.607 32.285 31.700 -0.037 0.000 1.038 185 S N 0.248 115.931 115.700 -0.030 0.000 2.399 185 S HA -0.138 4.204 4.470 -0.213 0.000 0.231 185 S C 2.177 176.766 174.600 -0.019 0.000 1.022 185 S CA 2.120 60.306 58.200 -0.023 0.000 0.983 185 S CB -1.594 61.595 63.200 -0.018 0.000 0.803 185 S HN 0.573 nan 8.310 nan 0.000 0.480 186 S N 2.113 117.802 115.700 -0.019 0.000 2.338 186 S HA 0.094 4.436 4.470 -0.213 0.000 0.218 186 S C 0.474 175.066 174.600 -0.014 0.000 1.032 186 S CA 1.713 59.904 58.200 -0.015 0.000 0.999 186 S CB -1.557 61.635 63.200 -0.014 0.000 0.905 186 S HN 0.438 nan 8.310 nan 0.000 0.439 187 P HA 0.056 nan 4.420 nan 0.000 0.215 187 P C 0.812 178.105 177.300 -0.013 0.000 1.153 187 P CA 2.032 65.123 63.100 -0.016 0.000 0.853 187 P CB -0.110 31.576 31.700 -0.025 0.000 0.788 188 R N -0.282 120.207 120.500 -0.018 0.000 2.807 188 R HA 0.554 4.766 4.340 -0.213 0.000 0.276 188 R C -2.833 173.461 176.300 -0.010 0.000 0.979 188 R CA -1.992 54.100 56.100 -0.012 0.000 0.928 188 R CB -0.855 29.434 30.300 -0.019 0.000 1.191 188 R HN -0.001 nan 8.270 nan 0.000 0.471 189 P HA 0.236 nan 4.420 nan 0.000 0.241 189 P C -0.490 176.814 177.300 0.006 0.000 1.780 189 P CA 0.019 63.121 63.100 0.004 0.000 1.111 189 P CB 0.692 32.397 31.700 0.009 0.000 1.852 190 S N 1.125 116.828 115.700 0.004 0.000 3.249 190 S HA 0.097 4.439 4.470 -0.213 0.000 0.237 190 S C 1.899 176.504 174.600 0.008 0.000 1.007 190 S CA 0.480 58.683 58.200 0.005 0.000 0.811 190 S CB -0.525 62.675 63.200 0.001 0.000 0.832 190 S HN 0.289 nan 8.310 nan 0.000 0.573 191 E N 1.331 121.534 120.200 0.007 0.000 2.299 191 E HA 0.333 4.556 4.350 -0.213 0.000 0.193 191 E C 0.450 177.061 176.600 0.018 0.000 0.998 191 E CA 0.863 57.270 56.400 0.010 0.000 0.851 191 E CB -1.123 28.581 29.700 0.006 0.000 0.795 191 E HN 0.518 nan 8.360 nan 0.000 0.492 192 T N -0.451 114.115 114.554 0.019 0.000 0.548 192 T HA -0.104 4.118 4.350 -0.213 0.000 0.773 192 T C -0.183 174.546 174.700 0.048 0.000 0.992 192 T CA 0.452 62.572 62.100 0.033 0.000 4.072 192 T CB -0.935 67.955 68.868 0.036 0.000 2.300 192 T HN 0.775 nan 8.240 nan 0.000 0.397 193 V N 4.575 124.529 119.914 0.066 0.000 2.417 193 V HA 0.669 4.661 4.120 -0.213 0.000 0.291 193 V C 0.677 176.896 176.094 0.208 0.000 1.024 193 V CA -0.714 61.654 62.300 0.113 0.000 0.861 193 V CB 2.107 33.966 31.823 0.061 0.000 0.985 193 V HN 1.012 nan 8.190 nan 0.000 0.436 194 T N 2.699 117.384 114.554 0.218 0.000 2.945 194 T HA 0.321 4.544 4.350 -0.213 0.000 0.286 194 T C -0.341 174.487 174.700 0.213 0.000 1.025 194 T CA -0.354 61.865 62.100 0.197 0.000 1.039 194 T CB 1.677 70.599 68.868 0.090 0.000 1.068 194 T HN 0.827 nan 8.240 nan 0.000 0.497 195 c N 3.994 122.596 118.600 0.004 0.000 2.206 195 c HA 0.454 4.897 4.570 -0.213 0.000 0.324 195 c C -0.154 173.742 174.090 -0.323 0.000 1.120 195 c CA -1.052 55.016 56.329 -0.435 0.000 1.546 195 c CB -2.328 39.817 42.510 -0.610 0.000 2.023 195 c HN 0.868 nan 8.230 nan 0.000 0.448 196 N N 4.350 122.874 118.700 -0.294 0.000 2.420 196 N HA 0.490 5.102 4.740 -0.213 0.000 0.249 196 N C -0.801 174.564 175.510 -0.241 0.000 1.033 196 N CA -0.490 52.440 53.050 -0.200 0.000 0.944 196 N CB 1.267 39.681 38.487 -0.121 0.000 1.113 196 N HN 0.396 nan 8.380 nan 0.000 0.502 197 V N 0.872 120.656 119.914 -0.216 0.000 2.547 197 V HA 0.877 4.869 4.120 -0.213 0.000 0.299 197 V C -0.024 175.982 176.094 -0.148 0.000 1.040 197 V CA -0.847 61.326 62.300 -0.211 0.000 0.913 197 V CB 1.418 33.096 31.823 -0.242 0.000 0.992 197 V HN 0.797 nan 8.190 nan 0.000 0.449 198 A N 2.109 124.849 122.820 -0.134 0.000 2.455 198 A HA 0.675 4.867 4.320 -0.213 0.000 0.300 198 A C -1.027 176.537 177.584 -0.032 0.000 1.040 198 A CA -0.492 51.501 52.037 -0.074 0.000 0.697 198 A CB 1.278 20.241 19.000 -0.062 0.000 1.265 198 A HN 0.991 nan 8.150 nan 0.000 0.407 199 H N 4.048 123.043 119.070 -0.125 0.000 2.736 199 H HA 0.286 4.718 4.556 -0.206 0.000 0.271 199 H C -2.197 173.100 175.328 -0.051 0.000 1.184 199 H CA -2.141 53.843 56.048 -0.106 0.000 1.378 199 H CB 1.504 31.209 29.762 -0.095 0.000 1.428 199 H HN 0.373 nan 8.280 nan 0.000 0.500 200 P HA -0.184 nan 4.420 nan 0.000 0.215 200 P C 1.471 178.619 177.300 -0.253 0.000 1.153 200 P CA 1.780 64.794 63.100 -0.143 0.000 0.853 200 P CB 0.237 31.881 31.700 -0.094 0.000 0.788 201 A N 0.504 123.059 122.820 -0.440 0.000 1.870 201 A HA -0.280 3.913 4.320 -0.213 0.000 0.219 201 A C 2.335 179.669 177.584 -0.417 0.000 1.224 201 A CA 3.300 55.046 52.037 -0.485 0.000 0.650 201 A CB -1.819 16.802 19.000 -0.632 0.000 0.836 201 A HN 0.376 nan 8.150 nan 0.000 0.454 202 S N -0.731 114.589 115.700 -0.633 0.000 2.650 202 S HA 0.197 4.539 4.470 -0.213 0.000 0.219 202 S C 0.753 175.309 174.600 -0.074 0.000 0.960 202 S CA 1.091 59.214 58.200 -0.130 0.000 0.925 202 S CB -0.702 62.626 63.200 0.214 0.000 0.775 202 S HN 2.079 nan 8.310 nan 0.000 0.525 203 S N -0.160 115.458 115.700 -0.137 0.000 3.550 203 S HA -0.171 4.171 4.470 -0.213 0.000 0.372 203 S C -0.174 174.412 174.600 -0.023 0.000 0.966 203 S CA 0.918 59.076 58.200 -0.070 0.000 1.229 203 S CB -2.392 60.777 63.200 -0.051 0.000 0.917 203 S HN 0.653 nan 8.310 nan 0.000 0.496 204 T N 2.149 116.708 114.554 0.008 0.000 2.912 204 T HA 0.427 4.650 4.350 -0.213 0.000 0.326 204 T C -0.364 174.341 174.700 0.009 0.000 1.080 204 T CA -0.542 61.578 62.100 0.033 0.000 1.000 204 T CB 1.118 70.042 68.868 0.092 0.000 1.008 204 T HN 0.605 nan 8.240 nan 0.000 0.473 205 K N 3.558 123.949 120.400 -0.015 0.000 2.253 205 K HA 0.651 4.844 4.320 -0.213 0.000 0.277 205 K C -0.773 175.802 176.600 -0.042 0.000 1.053 205 K CA -0.595 55.671 56.287 -0.035 0.000 0.892 205 K CB 0.805 33.285 32.500 -0.032 0.000 1.102 205 K HN 0.382 nan 8.250 nan 0.000 0.469 206 V N 2.861 122.735 119.914 -0.066 0.000 2.888 206 V HA 0.503 4.496 4.120 -0.213 0.000 0.309 206 V C -1.965 174.075 176.094 -0.089 0.000 1.114 206 V CA -0.653 61.606 62.300 -0.067 0.000 0.940 206 V CB 2.141 33.921 31.823 -0.072 0.000 1.021 206 V HN 0.847 nan 8.190 nan 0.000 0.426 207 D N 4.701 125.061 120.400 -0.067 0.000 2.414 207 D HA 0.365 4.877 4.640 -0.213 0.000 0.232 207 D C -0.812 175.458 176.300 -0.049 0.000 1.070 207 D CA -0.427 53.531 54.000 -0.070 0.000 0.839 207 D CB 1.982 42.757 40.800 -0.042 0.000 1.079 207 D HN 0.426 nan 8.370 nan 0.000 0.521 208 K N 1.581 121.940 120.400 -0.070 0.000 2.257 208 K HA 0.239 4.432 4.320 -0.213 0.000 0.270 208 K C -0.014 176.608 176.600 0.037 0.000 1.098 208 K CA -0.519 55.759 56.287 -0.015 0.000 0.943 208 K CB -0.040 32.447 32.500 -0.022 0.000 1.316 208 K HN 0.361 nan 8.250 nan 0.000 0.447 209 K N 5.836 126.268 120.400 0.053 0.000 2.307 209 K HA 0.077 4.269 4.320 -0.213 0.000 0.285 209 K C 0.320 176.985 176.600 0.107 0.000 1.073 209 K CA -0.117 56.221 56.287 0.086 0.000 0.996 209 K CB -0.794 31.743 32.500 0.063 0.000 0.994 209 K HN 0.569 nan 8.250 nan 0.000 0.452 210 I N 2.995 123.663 120.570 0.163 0.000 2.818 210 I HA -0.054 3.988 4.170 -0.213 0.000 0.285 210 I C 1.404 177.584 176.117 0.105 0.000 1.160 210 I CA -0.053 61.345 61.300 0.162 0.000 1.370 210 I CB -1.434 36.701 38.000 0.225 0.000 1.440 210 I HN 0.624 nan 8.210 nan 0.000 0.555 211 V N 10.103 130.068 119.914 0.086 0.000 2.752 211 V HA -0.012 3.980 4.120 -0.213 0.000 0.306 211 V C -1.413 174.711 176.094 0.050 0.000 1.099 211 V CA -0.686 61.651 62.300 0.061 0.000 1.240 211 V CB -0.723 31.133 31.823 0.054 0.000 0.887 211 V HN 0.590 nan 8.190 nan 0.000 0.499 212 P HA 0.538 nan 4.420 nan 0.000 0.264 212 P C -0.191 177.123 177.300 0.024 0.000 1.537 212 P CA 1.355 64.472 63.100 0.029 0.000 1.189 212 P CB -0.135 31.579 31.700 0.024 0.000 1.687 213 R N 0.081 120.596 120.500 0.025 0.000 4.258 213 R HA 0.645 4.857 4.340 -0.213 0.000 0.254 213 R C -0.968 175.346 176.300 0.023 0.000 0.897 213 R CA 0.295 56.407 56.100 0.020 0.000 0.690 213 R CB -0.885 29.427 30.300 0.019 0.000 1.937 213 R HN 0.480 nan 8.270 nan 0.000 0.396 214 D N 0.000 120.413 120.400 0.022 0.000 6.856 214 D HA 0.000 4.512 4.640 -0.213 0.000 0.175 214 D CA 0.000 nan 54.000 nan 0.000 0.868 214 D CB 0.000 nan 40.800 nan 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683