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 3hd8_1_D DATA FIRST_RESID 2 DATA SEQUENCE STDYWQNWTD GGGIVNAVNG SGGNYSVNWS NTGNFVVGKG WTTGSPFRTI DATA SEQUENCE NYNAGVWAPN GNGYLTLYGW TRSPLIEYYV VDSWGTYRPT GTYKGTVKSD DATA SEQUENCE GGTYDIYTTT RYNAPSIDGD RTTFTQYWSV RQSKRPTGSN ATITFTNHVN DATA SEQUENCE AWKSHGMNLG SNWAYQVMAT EGYQSSGSSN VTVW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.761 174.600 0.269 0.000 1.055 2 S CA 0.000 58.422 58.200 0.371 0.000 1.107 2 S CB 0.000 63.335 63.200 0.224 0.000 0.593 3 T N -0.205 114.327 114.554 -0.036 0.000 2.910 3 T HA 0.594 4.943 4.350 -0.000 0.000 0.293 3 T C 0.132 174.733 174.700 -0.165 0.000 1.015 3 T CA 0.390 62.210 62.100 -0.467 0.000 1.094 3 T CB 0.847 69.425 68.868 -0.484 0.000 0.968 3 T HN 0.904 nan 8.240 nan 0.000 0.521 4 D N -0.806 119.513 120.400 -0.134 0.000 2.562 4 D HA 0.124 4.764 4.640 -0.000 0.000 0.246 4 D C -0.637 175.744 176.300 0.134 0.000 1.347 4 D CA -0.452 53.577 54.000 0.049 0.000 0.800 4 D CB -0.267 40.613 40.800 0.134 0.000 1.111 4 D HN 0.570 nan 8.370 nan 0.000 0.508 5 Y N 0.748 121.010 120.300 -0.063 0.000 2.421 5 Y HA 0.473 5.022 4.550 -0.000 0.000 0.339 5 Y C -1.891 174.039 175.900 0.050 0.000 0.996 5 Y CA -1.423 56.670 58.100 -0.010 0.000 1.046 5 Y CB 1.613 40.059 38.460 -0.024 0.000 1.226 5 Y HN 0.132 nan 8.280 nan 0.000 0.445 6 W N 8.823 129.638 121.300 -0.808 0.000 2.656 6 W HA 0.529 5.188 4.660 -0.001 0.000 0.327 6 W C -1.882 174.095 176.519 -0.904 0.000 1.041 6 W CA -0.836 56.127 57.345 -0.635 0.000 1.229 6 W CB 2.064 31.305 29.460 -0.367 0.000 1.397 6 W HN 0.712 nan 8.180 nan 0.000 0.479 7 Q N 5.138 124.230 119.800 -1.181 0.000 2.330 7 Q HA 0.311 4.650 4.340 -0.000 0.000 0.269 7 Q C -1.837 173.424 176.000 -1.233 0.000 1.022 7 Q CA -0.418 54.750 55.803 -1.059 0.000 0.796 7 Q CB 1.680 30.061 28.738 -0.595 0.000 1.271 7 Q HN 0.624 nan 8.270 nan 0.000 0.450 8 N N 4.325 122.498 118.700 -0.878 0.000 2.621 8 N HA 0.317 5.057 4.740 -0.000 0.000 0.271 8 N C -2.257 173.161 175.510 -0.153 0.000 1.181 8 N CA -0.430 52.271 53.050 -0.582 0.000 0.805 8 N CB 0.731 38.850 38.487 -0.612 0.000 1.351 8 N HN 0.667 nan 8.380 nan 0.000 0.539 9 W N 3.648 124.827 121.300 -0.201 0.000 2.785 9 W HA 0.551 5.211 4.660 -0.000 0.000 0.333 9 W C -1.122 175.399 176.519 0.005 0.000 1.062 9 W CA -0.363 56.930 57.345 -0.087 0.000 1.233 9 W CB 1.868 31.290 29.460 -0.063 0.000 1.413 9 W HN 0.149 nan 8.180 nan 0.000 0.489 10 T N 3.487 117.472 114.554 -0.947 0.000 2.903 10 T HA 0.170 4.519 4.350 -0.000 0.000 0.299 10 T C 0.261 174.086 174.700 -1.457 0.000 1.093 10 T CA -0.365 61.124 62.100 -1.018 0.000 1.002 10 T CB 1.215 69.824 68.868 -0.432 0.000 1.127 10 T HN 0.555 nan 8.240 nan 0.000 0.488 11 D N 1.381 121.109 120.400 -1.121 0.000 2.349 11 D HA 0.224 4.864 4.640 -0.000 0.000 0.224 11 D C 1.467 177.611 176.300 -0.258 0.000 1.029 11 D CA 0.903 54.566 54.000 -0.561 0.000 0.879 11 D CB -0.345 40.324 40.800 -0.219 0.000 0.906 11 D HN 1.081 nan 8.370 nan 0.000 0.528 12 G N -0.676 107.968 108.800 -0.259 0.000 2.234 12 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.235 12 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.235 12 G C 0.706 175.554 174.900 -0.086 0.000 0.997 12 G CA -0.041 44.975 45.100 -0.141 0.000 0.623 12 G HN 0.779 nan 8.290 nan 0.000 0.514 13 G N 0.514 109.271 108.800 -0.072 0.000 2.343 13 G HA2 0.642 4.602 3.960 -0.000 0.000 0.254 13 G HA3 0.642 4.602 3.960 -0.000 0.000 0.254 13 G C 1.218 176.114 174.900 -0.006 0.000 1.277 13 G CA 1.635 46.721 45.100 -0.024 0.000 0.909 13 G HN 1.965 nan 8.290 nan 0.000 0.502 14 G N 1.320 110.122 108.800 0.004 0.000 2.593 14 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.237 14 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.237 14 G C -0.239 174.663 174.900 0.004 0.000 1.312 14 G CA 0.020 45.133 45.100 0.022 0.000 0.896 14 G HN 1.076 nan 8.290 nan 0.000 0.574 15 I N 0.125 120.707 120.570 0.021 0.000 2.418 15 I HA 0.506 4.676 4.170 -0.000 0.000 0.287 15 I C -0.160 175.951 176.117 -0.012 0.000 1.008 15 I CA -0.806 60.492 61.300 -0.004 0.000 1.104 15 I CB 2.044 40.045 38.000 0.002 0.000 1.264 15 I HN 0.371 nan 8.210 nan 0.000 0.438 16 V N 6.213 126.074 119.914 -0.088 0.000 2.325 16 V HA 0.337 4.457 4.120 -0.000 0.000 0.280 16 V C -0.445 175.571 176.094 -0.131 0.000 1.016 16 V CA -0.745 61.429 62.300 -0.211 0.000 0.818 16 V CB 1.143 32.719 31.823 -0.412 0.000 1.019 16 V HN 0.608 nan 8.190 nan 0.000 0.434 17 N N 4.310 122.978 118.700 -0.053 0.000 2.462 17 N HA 0.629 5.369 4.740 -0.000 0.000 0.242 17 N C -0.168 175.371 175.510 0.049 0.000 1.010 17 N CA -0.002 53.050 53.050 0.003 0.000 0.939 17 N CB 2.171 40.671 38.487 0.023 0.000 1.127 17 N HN 0.741 nan 8.380 nan 0.000 0.509 18 A N 2.048 124.917 122.820 0.082 0.000 2.331 18 A HA 0.649 4.969 4.320 -0.000 0.000 0.320 18 A C -0.442 177.294 177.584 0.253 0.000 1.138 18 A CA -0.607 51.552 52.037 0.203 0.000 0.790 18 A CB 1.057 20.177 19.000 0.200 0.000 1.206 18 A HN 0.333 nan 8.150 nan 0.000 0.470 19 V N 3.151 123.223 119.914 0.264 0.000 2.444 19 V HA 0.279 4.399 4.120 -0.000 0.000 0.294 19 V C -0.207 175.867 176.094 -0.032 0.000 1.022 19 V CA -0.908 61.450 62.300 0.098 0.000 0.850 19 V CB 1.677 33.546 31.823 0.077 0.000 0.992 19 V HN 0.885 nan 8.190 nan 0.000 0.426 20 N N 3.996 122.449 118.700 -0.411 0.000 2.482 20 N HA 0.284 5.024 4.740 -0.000 0.000 0.242 20 N C 0.310 175.606 175.510 -0.357 0.000 1.100 20 N CA 0.230 52.790 53.050 -0.816 0.000 0.946 20 N CB 1.332 38.973 38.487 -1.411 0.000 1.227 20 N HN 0.837 nan 8.380 nan 0.000 0.508 21 G N 1.434 110.129 108.800 -0.175 0.000 2.563 21 G HA2 0.216 4.176 3.960 -0.000 0.000 0.283 21 G HA3 0.216 4.176 3.960 -0.000 0.000 0.283 21 G C -0.367 174.484 174.900 -0.081 0.000 1.309 21 G CA -0.485 44.568 45.100 -0.078 0.000 1.022 21 G HN 0.521 nan 8.290 nan 0.000 0.501 22 S N -0.413 115.261 115.700 -0.043 0.000 2.563 22 S HA 0.382 4.852 4.470 -0.000 0.000 0.284 22 S C 1.450 176.044 174.600 -0.009 0.000 1.331 22 S CA 0.527 58.707 58.200 -0.032 0.000 1.047 22 S CB 0.446 63.635 63.200 -0.019 0.000 0.859 22 S HN 1.757 nan 8.310 nan 0.000 0.514 23 G N 2.926 111.721 108.800 -0.009 0.000 2.685 23 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.329 23 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.329 23 G C 0.885 175.808 174.900 0.039 0.000 1.271 23 G CA 0.276 45.388 45.100 0.019 0.000 1.003 23 G HN 1.362 nan 8.290 nan 0.000 0.549 24 G N 0.747 109.605 108.800 0.097 0.000 3.141 24 G HA2 0.282 4.241 3.960 -0.000 0.000 0.218 24 G HA3 0.282 4.241 3.960 -0.000 0.000 0.218 24 G C 0.554 175.573 174.900 0.198 0.000 1.170 24 G CA 0.795 45.982 45.100 0.144 0.000 0.769 24 G HN 0.772 nan 8.290 nan 0.000 0.546 25 N N 0.321 119.107 118.700 0.144 0.000 2.514 25 N HA 0.345 5.085 4.740 -0.000 0.000 0.277 25 N C -1.173 174.446 175.510 0.181 0.000 1.126 25 N CA -0.311 52.817 53.050 0.129 0.000 0.978 25 N CB 0.938 39.472 38.487 0.078 0.000 1.106 25 N HN 0.235 nan 8.380 nan 0.000 0.461 26 Y N -0.073 120.311 120.300 0.140 0.000 2.571 26 Y HA 0.554 5.104 4.550 -0.000 0.000 0.341 26 Y C -1.258 174.767 175.900 0.209 0.000 1.076 26 Y CA -1.104 57.101 58.100 0.175 0.000 1.029 26 Y CB 0.776 39.444 38.460 0.347 0.000 1.308 26 Y HN 0.400 nan 8.280 nan 0.000 0.461 27 S N 1.232 117.152 115.700 0.367 0.000 2.599 27 S HA 0.919 5.388 4.470 -0.000 0.000 0.287 27 S C -1.652 173.196 174.600 0.413 0.000 1.105 27 S CA -0.785 57.592 58.200 0.296 0.000 0.899 27 S CB 1.789 65.096 63.200 0.178 0.000 1.100 27 S HN 0.991 nan 8.310 nan 0.000 0.482 28 V N 1.643 121.798 119.914 0.402 0.000 2.686 28 V HA 0.560 4.679 4.120 -0.000 0.000 0.306 28 V C -0.991 175.321 176.094 0.362 0.000 1.065 28 V CA -0.871 61.635 62.300 0.344 0.000 0.894 28 V CB 1.734 33.775 31.823 0.362 0.000 1.004 28 V HN 0.947 nan 8.190 nan 0.000 0.424 29 N N 3.140 121.980 118.700 0.233 0.000 2.361 29 N HA 0.664 5.404 4.740 -0.000 0.000 0.302 29 N C -1.218 174.421 175.510 0.215 0.000 1.074 29 N CA -0.347 52.808 53.050 0.176 0.000 0.850 29 N CB 2.864 41.383 38.487 0.053 0.000 1.228 29 N HN 0.910 nan 8.380 nan 0.000 0.491 30 W N 0.385 121.636 121.300 -0.082 0.000 3.217 30 W HA 0.631 5.291 4.660 0.001 0.000 0.323 30 W C -1.233 175.264 176.519 -0.037 0.000 1.216 30 W CA -0.963 56.313 57.345 -0.114 0.000 1.194 30 W CB 0.613 29.951 29.460 -0.203 0.000 1.397 30 W HN 0.482 nan 8.180 nan 0.000 0.537 31 S N 1.880 117.651 115.700 0.118 0.000 2.541 31 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 31 S C -0.434 174.226 174.600 0.100 0.000 1.133 31 S CA -0.553 57.659 58.200 0.020 0.000 0.876 31 S CB 1.509 64.685 63.200 -0.040 0.000 1.105 31 S HN 1.477 nan 8.310 nan 0.000 0.470 32 N N 0.652 119.399 118.700 0.077 0.000 2.738 32 N HA -0.175 4.564 4.740 -0.000 0.000 0.249 32 N C -0.056 175.506 175.510 0.086 0.000 1.047 32 N CA 1.307 54.392 53.050 0.058 0.000 0.707 32 N CB -1.534 36.968 38.487 0.024 0.000 0.937 32 N HN 1.109 nan 8.380 nan 0.000 0.545 33 T N -4.402 110.253 114.554 0.167 0.000 2.874 33 T HA 0.672 5.022 4.350 -0.000 0.000 0.281 33 T C 1.513 176.257 174.700 0.073 0.000 0.994 33 T CA -0.251 61.950 62.100 0.168 0.000 1.015 33 T CB 1.752 70.817 68.868 0.327 0.000 1.028 33 T HN 0.239 nan 8.240 nan 0.000 0.523 34 G N 0.606 109.441 108.800 0.059 0.000 2.695 34 G HA2 0.294 4.254 3.960 -0.000 0.000 0.219 34 G HA3 0.294 4.254 3.960 -0.000 0.000 0.219 34 G C 0.091 175.072 174.900 0.135 0.000 1.295 34 G CA -0.068 45.064 45.100 0.053 0.000 0.882 34 G HN 0.854 nan 8.290 nan 0.000 0.570 35 N N -1.400 117.362 118.700 0.104 0.000 2.554 35 N HA 0.463 5.202 4.740 -0.000 0.000 0.271 35 N C -1.551 173.949 175.510 -0.017 0.000 1.081 35 N CA -0.851 52.275 53.050 0.127 0.000 0.994 35 N CB 1.541 40.201 38.487 0.288 0.000 1.641 35 N HN 0.303 nan 8.380 nan 0.000 0.511 36 F N 1.095 120.999 119.950 -0.076 0.000 2.645 36 F HA 0.880 5.406 4.527 -0.001 0.000 0.310 36 F C -1.830 173.999 175.800 0.048 0.000 1.102 36 F CA -0.860 57.075 58.000 -0.108 0.000 0.952 36 F CB 1.134 39.971 39.000 -0.271 0.000 1.326 36 F HN 0.083 nan 8.300 nan 0.000 0.456 37 V N 2.623 122.714 119.914 0.295 0.000 2.668 37 V HA 0.691 4.810 4.120 -0.000 0.000 0.304 37 V C -1.242 174.935 176.094 0.138 0.000 1.071 37 V CA -0.705 61.659 62.300 0.108 0.000 0.894 37 V CB 1.697 33.578 31.823 0.097 0.000 1.008 37 V HN 0.857 nan 8.190 nan 0.000 0.425 38 V N 3.242 123.195 119.914 0.065 0.000 2.638 38 V HA 1.028 5.148 4.120 -0.000 0.000 0.306 38 V C 0.348 176.210 176.094 -0.386 0.000 1.052 38 V CA 0.199 62.374 62.300 -0.208 0.000 0.885 38 V CB 1.813 33.594 31.823 -0.070 0.000 0.999 38 V HN 1.128 nan 8.190 nan 0.000 0.424 39 G N 3.557 111.956 108.800 -0.668 0.000 2.550 39 G HA2 0.637 4.597 3.960 -0.000 0.000 0.293 39 G HA3 0.637 4.597 3.960 -0.000 0.000 0.293 39 G C -1.952 172.700 174.900 -0.412 0.000 1.402 39 G CA -0.718 43.970 45.100 -0.686 0.000 0.784 39 G HN 0.509 nan 8.290 nan 0.000 0.482 40 K N -0.731 119.592 120.400 -0.129 0.000 2.422 40 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 40 K C 0.039 176.591 176.600 -0.080 0.000 0.933 40 K CA -0.221 56.081 56.287 0.024 0.000 0.798 40 K CB 2.465 35.076 32.500 0.184 0.000 1.238 40 K HN 1.006 nan 8.250 nan 0.000 0.428 41 G N 1.418 110.092 108.800 -0.209 0.000 2.947 41 G HA2 0.282 4.242 3.960 -0.000 0.000 0.115 41 G HA3 0.282 4.242 3.960 -0.000 0.000 0.115 41 G C -1.696 172.770 174.900 -0.722 0.000 1.214 41 G CA -0.565 44.152 45.100 -0.638 0.000 1.324 41 G HN 0.468 nan 8.290 nan 0.000 0.645 42 W N 0.411 121.813 121.300 0.171 0.000 2.915 42 W HA 0.457 5.116 4.660 -0.000 0.000 0.337 42 W C 0.666 177.188 176.519 0.004 0.000 1.102 42 W CA -0.400 57.022 57.345 0.127 0.000 1.224 42 W CB 1.802 31.309 29.460 0.078 0.000 1.416 42 W HN 0.449 nan 8.180 nan 0.000 0.503 43 T N 1.459 116.140 114.554 0.211 0.000 2.759 43 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 43 T C 0.683 175.406 174.700 0.038 0.000 1.042 43 T CA 1.567 63.666 62.100 -0.002 0.000 1.140 43 T CB 0.006 68.956 68.868 0.137 0.000 0.864 43 T HN 0.209 nan 8.240 nan 0.000 0.455 44 T N 1.633 116.278 114.554 0.152 0.000 2.833 44 T HA 0.563 4.913 4.350 -0.000 0.000 0.297 44 T C 0.353 175.140 174.700 0.144 0.000 1.015 44 T CA -0.757 61.426 62.100 0.139 0.000 0.963 44 T CB 1.503 70.435 68.868 0.107 0.000 0.955 44 T HN 0.252 nan 8.240 nan 0.000 0.449 45 G N 1.588 110.517 108.800 0.215 0.000 2.634 45 G HA2 0.502 4.462 3.960 -0.000 0.000 0.255 45 G HA3 0.502 4.462 3.960 -0.000 0.000 0.255 45 G C -0.392 174.374 174.900 -0.222 0.000 1.205 45 G CA -0.402 44.802 45.100 0.173 0.000 0.884 45 G HN 0.736 nan 8.290 nan 0.000 0.549 46 S N -0.063 115.272 115.700 -0.608 0.000 2.536 46 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 46 S C -2.193 171.757 174.600 -1.082 0.000 1.134 46 S CA -1.152 56.406 58.200 -1.071 0.000 0.897 46 S CB 2.592 65.458 63.200 -0.556 0.000 1.094 46 S HN 0.288 nan 8.310 nan 0.000 0.473 47 P HA 0.187 nan 4.420 nan 0.000 0.245 47 P C 0.376 177.221 177.300 -0.759 0.000 1.212 47 P CA 0.410 62.978 63.100 -0.887 0.000 0.774 47 P CB -0.225 30.940 31.700 -0.892 0.000 0.999 48 F N -0.644 119.136 119.950 -0.282 0.000 2.721 48 F HA 0.306 4.833 4.527 -0.000 0.000 0.301 48 F C 1.453 177.148 175.800 -0.175 0.000 1.096 48 F CA -0.902 56.976 58.000 -0.204 0.000 1.308 48 F CB -0.494 38.388 39.000 -0.196 0.000 1.086 48 F HN -0.246 nan 8.300 nan 0.000 0.587 49 R N 0.955 121.396 120.500 -0.098 0.000 2.537 49 R HA 0.209 4.549 4.340 -0.000 0.000 0.280 49 R C -0.533 175.723 176.300 -0.073 0.000 1.058 49 R CA 0.405 56.403 56.100 -0.171 0.000 1.057 49 R CB 0.367 30.426 30.300 -0.402 0.000 0.973 49 R HN -0.043 nan 8.270 nan 0.000 0.438 50 T N 5.955 120.464 114.554 -0.074 0.000 2.756 50 T HA 0.345 4.695 4.350 -0.000 0.000 0.290 50 T C -0.351 174.323 174.700 -0.043 0.000 0.985 50 T CA -0.502 61.584 62.100 -0.022 0.000 0.955 50 T CB 0.615 69.483 68.868 0.000 0.000 0.930 50 T HN 0.342 nan 8.240 nan 0.000 0.451 51 I N 4.483 125.052 120.570 -0.002 0.000 2.342 51 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 51 I C 0.425 176.523 176.117 -0.031 0.000 1.010 51 I CA -0.329 61.006 61.300 0.058 0.000 1.308 51 I CB 0.748 38.840 38.000 0.154 0.000 1.400 51 I HN 0.483 nan 8.210 nan 0.000 0.488 52 N N 6.692 125.232 118.700 -0.266 0.000 2.342 52 N HA 0.482 5.222 4.740 -0.000 0.000 0.293 52 N C -1.258 173.752 175.510 -0.832 0.000 1.026 52 N CA -0.513 52.117 53.050 -0.701 0.000 0.857 52 N CB 2.347 40.077 38.487 -1.262 0.000 1.256 52 N HN 0.554 nan 8.380 nan 0.000 0.484 53 Y N -0.695 119.211 120.300 -0.656 0.000 2.588 53 Y HA 0.514 5.064 4.550 -0.001 0.000 0.343 53 Y C -1.451 174.334 175.900 -0.192 0.000 1.065 53 Y CA -1.221 56.638 58.100 -0.402 0.000 1.038 53 Y CB 1.431 39.818 38.460 -0.122 0.000 1.297 53 Y HN 0.424 nan 8.280 nan 0.000 0.467 54 N N 1.462 120.220 118.700 0.097 0.000 2.504 54 N HA 0.666 5.406 4.740 -0.000 0.000 0.280 54 N C -1.646 174.010 175.510 0.243 0.000 1.052 54 N CA -0.574 52.559 53.050 0.137 0.000 0.887 54 N CB 1.462 40.112 38.487 0.273 0.000 1.323 54 N HN 1.004 nan 8.380 nan 0.000 0.509 55 A N 2.709 125.681 122.820 0.254 0.000 2.582 55 A HA 0.409 4.728 4.320 -0.000 0.000 0.336 55 A C 1.300 179.010 177.584 0.211 0.000 1.445 55 A CA -0.434 51.762 52.037 0.265 0.000 0.997 55 A CB -0.076 19.116 19.000 0.319 0.000 1.148 55 A HN 0.870 nan 8.150 nan 0.000 0.514 56 G N 1.052 109.954 108.800 0.169 0.000 2.432 56 G HA2 0.132 4.092 3.960 -0.000 0.000 0.219 56 G HA3 0.132 4.092 3.960 -0.000 0.000 0.219 56 G C 0.482 175.473 174.900 0.151 0.000 1.135 56 G CA 1.248 46.432 45.100 0.139 0.000 0.767 56 G HN 0.655 nan 8.290 nan 0.000 0.550 57 V N -0.299 119.729 119.914 0.189 0.000 2.531 57 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 57 V C -1.288 175.029 176.094 0.371 0.000 1.034 57 V CA -1.028 61.397 62.300 0.209 0.000 0.865 57 V CB 2.162 34.073 31.823 0.146 0.000 0.995 57 V HN 0.342 nan 8.190 nan 0.000 0.424 58 W N 5.760 127.123 121.300 0.106 0.000 2.517 58 W HA 0.713 5.372 4.660 -0.000 0.000 0.301 58 W C -0.726 175.850 176.519 0.095 0.000 1.002 58 W CA -0.699 56.727 57.345 0.134 0.000 1.415 58 W CB 1.742 31.283 29.460 0.135 0.000 1.275 58 W HN 0.645 nan 8.180 nan 0.000 0.413 59 A N 8.049 130.553 122.820 -0.528 0.000 3.216 59 A HA 0.387 4.707 4.320 -0.000 0.000 0.321 59 A C -2.828 174.398 177.584 -0.597 0.000 1.042 59 A CA -1.022 50.740 52.037 -0.457 0.000 0.838 59 A CB 0.565 19.407 19.000 -0.263 0.000 1.136 59 A HN 0.263 nan 8.150 nan 0.000 0.483 60 P HA 0.309 nan 4.420 nan 0.000 0.282 60 P C -1.053 176.090 177.300 -0.261 0.000 1.249 60 P CA -0.402 62.439 63.100 -0.432 0.000 0.806 60 P CB 1.259 32.783 31.700 -0.294 0.000 0.984 61 N N 1.438 120.014 118.700 -0.207 0.000 2.696 61 N HA 0.477 5.217 4.740 -0.000 0.000 0.246 61 N C 0.441 175.941 175.510 -0.017 0.000 1.057 61 N CA 0.236 53.217 53.050 -0.116 0.000 0.867 61 N CB 1.208 39.599 38.487 -0.161 0.000 1.141 61 N HN 0.827 nan 8.380 nan 0.000 0.517 62 G N 1.719 110.547 108.800 0.047 0.000 2.396 62 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 62 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 62 G C -0.958 174.070 174.900 0.213 0.000 1.248 62 G CA -0.952 44.220 45.100 0.121 0.000 1.033 62 G HN 0.408 nan 8.290 nan 0.000 0.502 63 N N 1.386 120.239 118.700 0.255 0.000 2.497 63 N HA 0.537 5.276 4.740 -0.000 0.000 0.268 63 N C 0.438 176.104 175.510 0.261 0.000 1.171 63 N CA 1.278 54.515 53.050 0.311 0.000 0.948 63 N CB 1.194 39.899 38.487 0.363 0.000 1.069 63 N HN 1.480 nan 8.380 nan 0.000 0.460 64 G N 1.058 110.033 108.800 0.291 0.000 2.547 64 G HA2 0.480 4.440 3.960 -0.000 0.000 0.291 64 G HA3 0.480 4.440 3.960 -0.000 0.000 0.291 64 G C -2.300 173.040 174.900 0.734 0.000 1.471 64 G CA -0.469 44.813 45.100 0.304 0.000 0.798 64 G HN 0.287 nan 8.290 nan 0.000 0.504 65 Y N -0.556 120.074 120.300 0.550 0.000 2.433 65 Y HA 0.624 5.174 4.550 -0.001 0.000 0.337 65 Y C -0.722 175.330 175.900 0.253 0.000 1.026 65 Y CA -1.617 56.745 58.100 0.436 0.000 1.037 65 Y CB 2.241 40.855 38.460 0.257 0.000 1.245 65 Y HN 0.581 nan 8.280 nan 0.000 0.443 66 L N 3.276 124.554 121.223 0.092 0.000 2.295 66 L HA 0.810 5.150 4.340 -0.000 0.000 0.281 66 L C -0.435 176.380 176.870 -0.092 0.000 1.018 66 L CA 0.151 54.787 54.840 -0.340 0.000 0.841 66 L CB 1.084 42.473 42.059 -1.116 0.000 1.218 66 L HN 0.693 nan 8.230 nan 0.000 0.424 67 T N 4.587 119.140 114.554 -0.001 0.000 3.012 67 T HA 0.430 4.780 4.350 -0.000 0.000 0.330 67 T C -1.572 173.189 174.700 0.102 0.000 1.321 67 T CA -0.556 61.606 62.100 0.102 0.000 1.067 67 T CB 0.913 69.935 68.868 0.256 0.000 1.235 67 T HN 0.573 nan 8.240 nan 0.000 0.479 68 L N 6.468 127.745 121.223 0.090 0.000 2.331 68 L HA 0.783 5.122 4.340 -0.000 0.000 0.278 68 L C -0.919 176.027 176.870 0.126 0.000 1.106 68 L CA 0.058 54.948 54.840 0.082 0.000 0.824 68 L CB 0.117 42.186 42.059 0.017 0.000 1.142 68 L HN 0.769 nan 8.230 nan 0.000 0.443 69 Y N 3.075 123.252 120.300 -0.205 0.000 2.656 69 Y HA 0.896 5.446 4.550 -0.000 0.000 0.334 69 Y C -0.498 174.975 175.900 -0.711 0.000 1.179 69 Y CA -0.375 57.357 58.100 -0.614 0.000 1.050 69 Y CB 1.192 39.142 38.460 -0.850 0.000 1.308 69 Y HN 0.868 nan 8.280 nan 0.000 0.456 70 G N -0.062 107.672 108.800 -1.776 0.000 2.342 70 G HA2 0.421 4.381 3.960 -0.000 0.000 0.297 70 G HA3 0.421 4.381 3.960 -0.000 0.000 0.297 70 G C -2.738 171.038 174.900 -1.873 0.000 1.313 70 G CA -1.103 43.027 45.100 -1.616 0.000 0.830 70 G HN 0.718 nan 8.290 nan 0.000 0.506 71 W N -0.131 120.507 121.300 -1.104 0.000 2.950 71 W HA 0.688 5.348 4.660 -0.000 0.000 0.340 71 W C 0.355 176.548 176.519 -0.544 0.000 1.139 71 W CA -0.311 56.554 57.345 -0.799 0.000 1.188 71 W CB 2.374 31.317 29.460 -0.862 0.000 1.426 71 W HN 0.748 nan 8.180 nan 0.000 0.531 72 T N -0.963 113.418 114.554 -0.287 0.000 2.942 72 T HA 0.814 5.163 4.350 -0.000 0.000 0.289 72 T C -0.377 174.162 174.700 -0.269 0.000 1.044 72 T CA -1.125 60.714 62.100 -0.436 0.000 1.023 72 T CB 1.839 70.297 68.868 -0.684 0.000 1.123 72 T HN 0.445 nan 8.240 nan 0.000 0.512 73 R N 0.213 120.562 120.500 -0.251 0.000 2.828 73 R HA 0.694 5.034 4.340 -0.000 0.000 0.264 73 R C -0.413 175.793 176.300 -0.157 0.000 1.022 73 R CA -1.045 54.945 56.100 -0.184 0.000 1.021 73 R CB 1.432 31.637 30.300 -0.158 0.000 1.163 73 R HN 0.849 nan 8.270 nan 0.000 0.494 74 S N 0.379 116.013 115.700 -0.109 0.000 3.766 74 S HA -0.075 4.395 4.470 -0.000 0.000 0.416 74 S C -2.386 172.170 174.600 -0.074 0.000 0.902 74 S CA -0.046 58.110 58.200 -0.073 0.000 1.283 74 S CB -1.468 61.700 63.200 -0.053 0.000 0.891 74 S HN 0.504 nan 8.310 nan 0.000 0.556 75 P HA 0.533 nan 4.420 nan 0.000 0.281 75 P C -0.112 177.117 177.300 -0.119 0.000 1.281 75 P CA -1.014 62.041 63.100 -0.076 0.000 0.811 75 P CB 0.526 32.201 31.700 -0.042 0.000 1.154 76 L N 1.403 122.572 121.223 -0.089 0.000 2.433 76 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 76 L C -0.839 175.977 176.870 -0.091 0.000 1.128 76 L CA 0.755 55.536 54.840 -0.099 0.000 0.875 76 L CB -1.213 40.799 42.059 -0.078 0.000 1.171 76 L HN 0.116 nan 8.230 nan 0.000 0.463 77 I N 4.690 125.151 120.570 -0.181 0.000 2.656 77 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 77 I C -0.442 175.372 176.117 -0.504 0.000 1.144 77 I CA -0.527 60.565 61.300 -0.348 0.000 1.038 77 I CB 1.971 39.631 38.000 -0.568 0.000 1.244 77 I HN 0.587 nan 8.210 nan 0.000 0.420 78 E N 5.410 125.151 120.200 -0.765 0.000 2.179 78 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 78 E C -1.773 174.267 176.600 -0.933 0.000 0.945 78 E CA -0.453 55.146 56.400 -1.334 0.000 0.792 78 E CB 1.806 30.523 29.700 -1.638 0.000 1.125 78 E HN 0.462 nan 8.360 nan 0.000 0.397 79 Y N 1.526 121.267 120.300 -0.930 0.000 2.576 79 Y HA 0.645 5.195 4.550 -0.000 0.000 0.346 79 Y C -1.840 173.640 175.900 -0.699 0.000 1.018 79 Y CA -1.211 56.509 58.100 -0.634 0.000 1.050 79 Y CB 0.984 39.290 38.460 -0.256 0.000 1.280 79 Y HN 0.367 nan 8.280 nan 0.000 0.474 80 Y N 0.521 120.789 120.300 -0.054 0.000 2.504 80 Y HA 0.641 5.190 4.550 -0.000 0.000 0.344 80 Y C -1.271 174.809 175.900 0.299 0.000 1.023 80 Y CA -1.346 56.740 58.100 -0.025 0.000 1.020 80 Y CB 2.707 40.886 38.460 -0.467 0.000 1.282 80 Y HN 0.598 nan 8.280 nan 0.000 0.454 81 V N 4.188 124.325 119.914 0.371 0.000 2.380 81 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 81 V C -0.897 175.374 176.094 0.295 0.000 1.015 81 V CA -0.823 61.614 62.300 0.229 0.000 0.834 81 V CB 1.379 33.124 31.823 -0.129 0.000 1.009 81 V HN 0.531 nan 8.190 nan 0.000 0.428 82 V N 3.888 124.057 119.914 0.425 0.000 2.347 82 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 82 V C 0.504 176.884 176.094 0.475 0.000 1.021 82 V CA -0.160 62.373 62.300 0.387 0.000 0.847 82 V CB 1.524 33.538 31.823 0.318 0.000 0.990 82 V HN 0.798 nan 8.190 nan 0.000 0.444 83 D N 1.760 122.367 120.400 0.345 0.000 2.324 83 D HA 0.161 4.801 4.640 -0.000 0.000 0.212 83 D C 0.843 177.249 176.300 0.177 0.000 0.984 83 D CA 0.943 55.130 54.000 0.311 0.000 0.885 83 D CB 0.877 41.822 40.800 0.242 0.000 0.996 83 D HN 0.558 nan 8.370 nan 0.000 0.505 84 S N -1.721 114.056 115.700 0.128 0.000 2.625 84 S HA 0.639 5.109 4.470 -0.000 0.000 0.271 84 S C -1.949 172.863 174.600 0.353 0.000 1.161 84 S CA -0.901 57.241 58.200 -0.097 0.000 0.820 84 S CB 0.578 63.533 63.200 -0.407 0.000 1.137 84 S HN 0.185 nan 8.310 nan 0.000 0.470 85 W N 0.157 121.671 121.300 0.357 0.000 2.962 85 W HA 0.823 5.483 4.660 0.000 0.000 0.405 85 W C 0.245 177.144 176.519 0.633 0.000 1.121 85 W CA -0.412 57.282 57.345 0.581 0.000 1.164 85 W CB -0.103 29.566 29.460 0.348 0.000 1.489 85 W HN 0.813 nan 8.180 nan 0.000 0.599 86 G N 0.054 109.324 108.800 0.783 0.000 3.226 86 G HA2 0.285 4.245 3.960 -0.000 0.000 0.190 86 G HA3 0.285 4.245 3.960 -0.000 0.000 0.190 86 G C 0.945 176.069 174.900 0.373 0.000 1.988 86 G CA 0.766 46.121 45.100 0.424 0.000 0.859 86 G HN 0.797 nan 8.290 nan 0.000 0.631 87 T N -2.454 112.245 114.554 0.242 0.000 2.942 87 T HA 0.134 4.484 4.350 -0.000 0.000 0.265 87 T C 0.333 174.845 174.700 -0.312 0.000 1.062 87 T CA 0.699 62.755 62.100 -0.073 0.000 1.139 87 T CB -0.256 68.500 68.868 -0.186 0.000 0.883 87 T HN 0.202 nan 8.240 nan 0.000 0.468 88 Y N 1.016 121.530 120.300 0.356 0.000 2.425 88 Y HA 0.547 5.097 4.550 -0.000 0.000 0.344 88 Y C 0.175 176.055 175.900 -0.033 0.000 0.969 88 Y CA -1.639 56.568 58.100 0.178 0.000 1.052 88 Y CB 1.679 40.212 38.460 0.122 0.000 1.215 88 Y HN -0.027 nan 8.280 nan 0.000 0.451 89 R N 5.566 125.879 120.500 -0.311 0.000 2.202 89 R HA 0.415 4.755 4.340 -0.000 0.000 0.334 89 R C -2.722 173.171 176.300 -0.677 0.000 1.036 89 R CA -1.693 53.753 56.100 -1.089 0.000 0.878 89 R CB 0.621 30.162 30.300 -1.264 0.000 1.067 89 R HN 0.368 nan 8.270 nan 0.000 0.457 90 P HA 0.062 nan 4.420 nan 0.000 0.268 90 P C -0.849 175.915 177.300 -0.895 0.000 1.205 90 P CA -0.006 62.646 63.100 -0.747 0.000 0.771 90 P CB 1.409 32.520 31.700 -0.981 0.000 0.858 91 T N -0.896 113.076 114.554 -0.970 0.000 2.696 91 T HA 0.833 5.182 4.350 -0.000 0.000 0.291 91 T C -0.139 173.839 174.700 -1.203 0.000 1.095 91 T CA -0.330 60.924 62.100 -1.409 0.000 1.026 91 T CB 1.765 70.026 68.868 -1.011 0.000 1.390 91 T HN 0.608 nan 8.240 nan 0.000 0.513 92 G N -0.245 107.865 108.800 -1.150 0.000 2.510 92 G HA2 0.513 4.472 3.960 -0.000 0.000 0.277 92 G HA3 0.513 4.472 3.960 -0.000 0.000 0.277 92 G C -1.043 173.829 174.900 -0.046 0.000 1.223 92 G CA -0.460 44.359 45.100 -0.468 0.000 0.887 92 G HN 0.898 nan 8.290 nan 0.000 0.485 93 T N 1.113 115.719 114.554 0.087 0.000 2.784 93 T HA 0.270 4.620 4.350 -0.000 0.000 0.291 93 T C -0.437 174.459 174.700 0.327 0.000 0.942 93 T CA 0.318 62.522 62.100 0.174 0.000 1.161 93 T CB 0.298 69.227 68.868 0.101 0.000 0.885 93 T HN 0.424 nan 8.240 nan 0.000 0.534 94 Y N 3.842 124.270 120.300 0.214 0.000 2.402 94 Y HA 0.203 4.753 4.550 -0.000 0.000 0.333 94 Y C 1.040 176.965 175.900 0.041 0.000 1.076 94 Y CA -0.219 57.946 58.100 0.107 0.000 1.299 94 Y CB 0.607 39.118 38.460 0.085 0.000 1.197 94 Y HN 0.409 nan 8.280 nan 0.000 0.517 95 K N 4.320 124.400 120.400 -0.533 0.000 2.391 95 K HA 0.425 4.745 4.320 -0.000 0.000 0.197 95 K C 0.351 176.733 176.600 -0.363 0.000 1.087 95 K CA 0.660 56.765 56.287 -0.304 0.000 1.012 95 K CB 0.872 33.317 32.500 -0.092 0.000 0.925 95 K HN 0.924 nan 8.250 nan 0.000 0.547 96 G N 0.647 108.814 108.800 -1.056 0.000 2.359 96 G HA2 0.119 4.079 3.960 -0.000 0.000 0.293 96 G HA3 0.119 4.079 3.960 -0.000 0.000 0.293 96 G C -1.280 173.385 174.900 -0.392 0.000 1.300 96 G CA -0.333 44.502 45.100 -0.443 0.000 0.888 96 G HN 0.033 nan 8.290 nan 0.000 0.541 97 T N -3.040 111.447 114.554 -0.111 0.000 2.896 97 T HA 0.855 5.205 4.350 -0.000 0.000 0.297 97 T C -1.240 173.422 174.700 -0.062 0.000 1.108 97 T CA -0.322 61.760 62.100 -0.030 0.000 1.004 97 T CB 1.935 70.857 68.868 0.090 0.000 1.159 97 T HN 2.108 nan 8.240 nan 0.000 0.499 98 V N 1.022 120.926 119.914 -0.016 0.000 2.808 98 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 98 V C -1.408 174.699 176.094 0.021 0.000 1.099 98 V CA -0.874 61.378 62.300 -0.079 0.000 0.920 98 V CB 2.093 33.769 31.823 -0.245 0.000 1.014 98 V HN 1.051 nan 8.190 nan 0.000 0.425 99 K N 3.379 123.772 120.400 -0.012 0.000 2.183 99 K HA 0.758 5.078 4.320 -0.000 0.000 0.274 99 K C -0.795 175.797 176.600 -0.013 0.000 1.009 99 K CA -0.207 56.106 56.287 0.043 0.000 0.888 99 K CB 1.720 34.233 32.500 0.022 0.000 1.078 99 K HN 0.684 nan 8.250 nan 0.000 0.459 100 S N 2.221 117.973 115.700 0.086 0.000 2.548 100 S HA 0.126 4.596 4.470 -0.000 0.000 0.278 100 S C -1.353 173.354 174.600 0.179 0.000 1.150 100 S CA -0.674 57.545 58.200 0.033 0.000 0.907 100 S CB 0.751 63.830 63.200 -0.201 0.000 1.108 100 S HN 0.808 nan 8.310 nan 0.000 0.459 101 D N 2.792 123.258 120.400 0.109 0.000 2.751 101 D HA -0.182 4.457 4.640 -0.000 0.000 0.233 101 D C 0.956 177.331 176.300 0.125 0.000 1.149 101 D CA 1.784 55.858 54.000 0.124 0.000 0.682 101 D CB -1.509 39.393 40.800 0.170 0.000 1.068 101 D HN 1.603 nan 8.370 nan 0.000 0.429 102 G N -1.304 107.552 108.800 0.093 0.000 2.179 102 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.260 102 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.260 102 G C 0.531 175.466 174.900 0.058 0.000 0.977 102 G CA 0.578 45.716 45.100 0.064 0.000 0.641 102 G HN 0.946 nan 8.290 nan 0.000 0.533 103 G N -1.079 107.779 108.800 0.096 0.000 2.453 103 G HA2 0.660 4.620 3.960 -0.000 0.000 0.323 103 G HA3 0.660 4.620 3.960 -0.000 0.000 0.323 103 G C -0.571 174.346 174.900 0.029 0.000 1.198 103 G CA 0.297 45.395 45.100 -0.003 0.000 0.959 103 G HN 0.515 nan 8.290 nan 0.000 0.482 104 T N 1.040 115.560 114.554 -0.058 0.000 2.771 104 T HA 0.500 4.849 4.350 -0.000 0.000 0.281 104 T C -1.266 173.395 174.700 -0.064 0.000 0.982 104 T CA 0.116 62.231 62.100 0.025 0.000 0.978 104 T CB 0.640 69.529 68.868 0.035 0.000 0.930 104 T HN 0.321 nan 8.240 nan 0.000 0.447 105 Y N 1.226 121.595 120.300 0.115 0.000 2.409 105 Y HA 0.401 4.951 4.550 -0.000 0.000 0.343 105 Y C 0.356 176.315 175.900 0.098 0.000 0.973 105 Y CA -1.256 56.946 58.100 0.169 0.000 1.064 105 Y CB 1.267 39.892 38.460 0.275 0.000 1.207 105 Y HN 0.517 nan 8.280 nan 0.000 0.452 106 D N 2.799 123.325 120.400 0.210 0.000 2.264 106 D HA 0.406 5.046 4.640 -0.000 0.000 0.249 106 D C -0.410 175.777 176.300 -0.189 0.000 1.070 106 D CA -0.013 53.965 54.000 -0.038 0.000 0.912 106 D CB 1.592 42.298 40.800 -0.157 0.000 1.193 106 D HN 0.384 nan 8.370 nan 0.000 0.427 107 I N 1.883 122.220 120.570 -0.389 0.000 2.377 107 I HA 0.290 4.459 4.170 -0.000 0.000 0.293 107 I C -0.817 175.063 176.117 -0.394 0.000 0.987 107 I CA -0.690 60.499 61.300 -0.185 0.000 1.185 107 I CB 0.808 38.741 38.000 -0.113 0.000 1.341 107 I HN 0.180 nan 8.210 nan 0.000 0.455 108 Y N 2.579 122.928 120.300 0.082 0.000 2.545 108 Y HA 0.574 5.124 4.550 -0.001 0.000 0.348 108 Y C 0.322 176.277 175.900 0.092 0.000 1.002 108 Y CA -0.928 57.186 58.100 0.025 0.000 1.039 108 Y CB 2.303 40.705 38.460 -0.097 0.000 1.271 108 Y HN 0.529 nan 8.280 nan 0.000 0.467 109 T N -1.854 112.832 114.554 0.220 0.000 2.924 109 T HA 0.865 5.215 4.350 -0.000 0.000 0.291 109 T C -0.632 174.182 174.700 0.189 0.000 1.045 109 T CA -0.688 61.548 62.100 0.227 0.000 1.015 109 T CB 2.095 71.026 68.868 0.105 0.000 1.103 109 T HN 0.582 nan 8.240 nan 0.000 0.496 110 T N 0.783 115.458 114.554 0.202 0.000 2.889 110 T HA 0.660 5.010 4.350 -0.000 0.000 0.315 110 T C -1.192 173.516 174.700 0.014 0.000 1.291 110 T CA -0.489 61.679 62.100 0.112 0.000 1.028 110 T CB 2.111 71.121 68.868 0.237 0.000 1.235 110 T HN 0.889 nan 8.240 nan 0.000 0.491 111 T N 3.135 117.626 114.554 -0.106 0.000 2.876 111 T HA 0.631 4.980 4.350 -0.000 0.000 0.289 111 T C -0.935 173.439 174.700 -0.544 0.000 1.014 111 T CA -0.940 60.958 62.100 -0.338 0.000 0.986 111 T CB 1.116 69.785 68.868 -0.332 0.000 1.021 111 T HN 0.253 nan 8.240 nan 0.000 0.458 112 R N 2.023 121.999 120.500 -0.874 0.000 2.480 112 R HA 0.453 4.793 4.340 -0.000 0.000 0.306 112 R C -1.477 174.275 176.300 -0.913 0.000 0.958 112 R CA -0.624 54.961 56.100 -0.859 0.000 0.861 112 R CB 1.384 30.958 30.300 -1.210 0.000 1.171 112 R HN 0.616 nan 8.270 nan 0.000 0.445 113 Y N 0.909 121.075 120.300 -0.223 0.000 2.409 113 Y HA 0.204 4.754 4.550 -0.000 0.000 0.339 113 Y C 0.710 176.572 175.900 -0.063 0.000 1.033 113 Y CA -1.025 57.003 58.100 -0.119 0.000 1.094 113 Y CB 1.126 39.540 38.460 -0.077 0.000 1.210 113 Y HN 0.537 nan 8.280 nan 0.000 0.456 114 N N 0.675 119.453 118.700 0.131 0.000 2.718 114 N HA -0.206 4.534 4.740 -0.000 0.000 0.268 114 N C -0.726 174.833 175.510 0.081 0.000 0.965 114 N CA 0.948 54.055 53.050 0.095 0.000 0.817 114 N CB -0.671 37.865 38.487 0.081 0.000 0.914 114 N HN 0.705 nan 8.380 nan 0.000 0.558 115 A N -0.168 122.708 122.820 0.092 0.000 2.354 115 A HA 0.803 5.122 4.320 -0.000 0.000 0.321 115 A C -2.375 175.334 177.584 0.210 0.000 1.125 115 A CA -1.646 50.463 52.037 0.121 0.000 0.799 115 A CB 1.314 20.345 19.000 0.051 0.000 1.293 115 A HN -0.037 nan 8.150 nan 0.000 0.452 116 P HA 0.262 nan 4.420 nan 0.000 0.268 116 P C -0.099 177.266 177.300 0.107 0.000 1.208 116 P CA 0.355 63.509 63.100 0.090 0.000 0.777 116 P CB 0.858 32.570 31.700 0.020 0.000 0.875 117 S N 0.485 116.087 115.700 -0.164 0.000 2.703 117 S HA 0.294 4.764 4.470 -0.000 0.000 0.273 117 S C 0.988 175.136 174.600 -0.753 0.000 1.178 117 S CA -0.728 57.109 58.200 -0.606 0.000 0.838 117 S CB -0.050 62.698 63.200 -0.754 0.000 1.178 117 S HN 0.387 nan 8.310 nan 0.000 0.494 118 I N -1.821 117.975 120.570 -1.290 0.000 2.850 118 I HA 0.097 4.267 4.170 -0.000 0.000 0.266 118 I C 0.674 176.479 176.117 -0.519 0.000 1.257 118 I CA 1.342 62.119 61.300 -0.871 0.000 1.465 118 I CB -0.532 36.822 38.000 -1.078 0.000 1.091 118 I HN 0.391 nan 8.210 nan 0.000 0.467 119 D N 1.302 121.425 120.400 -0.462 0.000 2.360 119 D HA 0.350 4.990 4.640 -0.000 0.000 0.210 119 D C 0.882 177.074 176.300 -0.180 0.000 1.047 119 D CA 0.956 54.793 54.000 -0.272 0.000 0.854 119 D CB 1.068 41.731 40.800 -0.228 0.000 0.936 119 D HN 0.588 nan 8.370 nan 0.000 0.514 120 G N 0.216 108.909 108.800 -0.179 0.000 2.345 120 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.310 120 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.310 120 G C -0.321 174.538 174.900 -0.069 0.000 1.476 120 G CA -0.448 44.591 45.100 -0.101 0.000 0.978 120 G HN -0.090 nan 8.290 nan 0.000 0.656 121 D N -0.915 119.465 120.400 -0.033 0.000 2.277 121 D HA 0.061 4.701 4.640 -0.000 0.000 0.208 121 D C 0.876 177.191 176.300 0.025 0.000 0.962 121 D CA 0.849 54.845 54.000 -0.007 0.000 0.865 121 D CB 0.230 41.029 40.800 -0.000 0.000 0.939 121 D HN 0.197 nan 8.370 nan 0.000 0.510 122 R N 0.204 120.721 120.500 0.028 0.000 2.545 122 R HA 0.467 4.807 4.340 -0.000 0.000 0.289 122 R C -1.191 175.147 176.300 0.063 0.000 1.327 122 R CA -0.362 55.769 56.100 0.050 0.000 1.040 122 R CB 0.847 31.169 30.300 0.037 0.000 1.176 122 R HN -0.088 nan 8.270 nan 0.000 0.518 123 T N 0.219 114.840 114.554 0.111 0.000 2.889 123 T HA 0.528 4.877 4.350 -0.000 0.000 0.315 123 T C -1.027 173.804 174.700 0.218 0.000 1.291 123 T CA -0.254 61.935 62.100 0.149 0.000 1.028 123 T CB 2.005 70.946 68.868 0.122 0.000 1.235 123 T HN 0.279 nan 8.240 nan 0.000 0.491 124 T N 3.394 118.070 114.554 0.204 0.000 2.841 124 T HA 0.803 5.153 4.350 -0.000 0.000 0.285 124 T C -1.250 173.551 174.700 0.168 0.000 0.991 124 T CA -0.528 61.607 62.100 0.059 0.000 0.966 124 T CB 0.217 69.109 68.868 0.041 0.000 0.962 124 T HN 0.513 nan 8.240 nan 0.000 0.438 125 F N -0.891 118.973 119.950 -0.144 0.000 2.741 125 F HA 0.727 5.253 4.527 -0.001 0.000 0.311 125 F C -0.783 174.913 175.800 -0.174 0.000 1.149 125 F CA -1.182 56.744 58.000 -0.124 0.000 0.930 125 F CB 0.841 39.812 39.000 -0.049 0.000 1.312 125 F HN 0.284 nan 8.300 nan 0.000 0.450 126 T N 1.290 115.865 114.554 0.034 0.000 2.867 126 T HA 0.460 4.809 4.350 -0.000 0.000 0.282 126 T C -0.850 173.829 174.700 -0.034 0.000 1.000 126 T CA -0.617 61.458 62.100 -0.041 0.000 1.042 126 T CB 1.538 70.430 68.868 0.040 0.000 0.973 126 T HN 0.590 nan 8.240 nan 0.000 0.465 127 Q N 1.434 121.229 119.800 -0.008 0.000 2.282 127 Q HA 0.466 4.806 4.340 -0.000 0.000 0.260 127 Q C -1.311 174.726 176.000 0.061 0.000 0.964 127 Q CA -0.890 54.865 55.803 -0.081 0.000 0.880 127 Q CB 1.446 30.181 28.738 -0.006 0.000 1.286 127 Q HN 0.530 nan 8.270 nan 0.000 0.445 128 Y N 0.644 120.739 120.300 -0.342 0.000 2.377 128 Y HA 0.455 5.004 4.550 -0.001 0.000 0.339 128 Y C -0.894 174.766 175.900 -0.400 0.000 1.011 128 Y CA -1.732 56.077 58.100 -0.485 0.000 1.093 128 Y CB 0.957 38.764 38.460 -1.088 0.000 1.201 128 Y HN 0.571 nan 8.280 nan 0.000 0.455 129 W N 0.286 121.550 121.300 -0.059 0.000 2.915 129 W HA 0.652 5.312 4.660 -0.001 0.000 0.337 129 W C -0.584 176.159 176.519 0.375 0.000 1.102 129 W CA -0.643 56.835 57.345 0.222 0.000 1.224 129 W CB 2.032 31.627 29.460 0.225 0.000 1.416 129 W HN 0.208 nan 8.180 nan 0.000 0.503 130 S N 1.663 117.860 115.700 0.830 0.000 2.456 130 S HA 0.706 5.175 4.470 -0.000 0.000 0.316 130 S C -0.942 174.061 174.600 0.672 0.000 1.089 130 S CA -0.633 57.990 58.200 0.705 0.000 1.101 130 S CB 0.949 64.497 63.200 0.580 0.000 0.995 130 S HN 0.212 nan 8.310 nan 0.000 0.468 131 V N 4.416 124.710 119.914 0.633 0.000 2.444 131 V HA 0.452 4.572 4.120 -0.000 0.000 0.294 131 V C 0.357 176.730 176.094 0.464 0.000 1.022 131 V CA -0.957 61.652 62.300 0.516 0.000 0.850 131 V CB 1.566 33.576 31.823 0.311 0.000 0.992 131 V HN 0.762 nan 8.190 nan 0.000 0.426 132 R N 2.264 122.999 120.500 0.392 0.000 2.679 132 R HA 0.111 4.451 4.340 -0.000 0.000 0.268 132 R C 1.206 177.609 176.300 0.172 0.000 1.044 132 R CA 0.137 56.182 56.100 -0.092 0.000 1.105 132 R CB 0.585 30.773 30.300 -0.188 0.000 0.989 132 R HN 0.759 nan 8.270 nan 0.000 0.447 133 Q N 0.460 120.305 119.800 0.075 0.000 2.230 133 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 133 Q C 0.184 176.341 176.000 0.262 0.000 0.963 133 Q CA 1.104 57.000 55.803 0.155 0.000 0.866 133 Q CB 0.276 29.067 28.738 0.090 0.000 0.931 133 Q HN 0.651 nan 8.270 nan 0.000 0.452 134 S N -0.822 115.027 115.700 0.250 0.000 2.651 134 S HA 0.457 4.927 4.470 -0.000 0.000 0.279 134 S C -1.004 173.620 174.600 0.040 0.000 1.148 134 S CA -1.208 57.135 58.200 0.238 0.000 0.837 134 S CB 1.935 65.194 63.200 0.098 0.000 1.138 134 S HN -0.058 nan 8.310 nan 0.000 0.478 135 K N 0.661 120.883 120.400 -0.297 0.000 2.382 135 K HA 0.208 4.528 4.320 -0.000 0.000 0.275 135 K C 0.152 176.619 176.600 -0.221 0.000 1.009 135 K CA -0.239 55.709 56.287 -0.565 0.000 0.970 135 K CB 0.503 32.615 32.500 -0.646 0.000 0.934 135 K HN 0.479 nan 8.250 nan 0.000 0.479 136 R N 3.279 123.684 120.500 -0.158 0.000 2.390 136 R HA 0.156 4.495 4.340 -0.000 0.000 0.291 136 R C -2.194 174.085 176.300 -0.035 0.000 1.070 136 R CA -1.621 54.451 56.100 -0.046 0.000 1.014 136 R CB 0.478 30.803 30.300 0.042 0.000 1.007 136 R HN 0.347 nan 8.270 nan 0.000 0.466 137 P HA -0.000 nan 4.420 nan 0.000 0.267 137 P C -0.837 176.483 177.300 0.035 0.000 1.200 137 P CA 0.067 63.176 63.100 0.016 0.000 0.772 137 P CB 0.781 32.489 31.700 0.014 0.000 0.855 138 T N -2.294 112.303 114.554 0.071 0.000 2.942 138 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 138 T C 0.789 175.545 174.700 0.093 0.000 1.044 138 T CA -0.032 62.129 62.100 0.103 0.000 1.023 138 T CB 1.819 70.803 68.868 0.193 0.000 1.123 138 T HN 0.670 nan 8.240 nan 0.000 0.512 139 G N 0.540 109.396 108.800 0.093 0.000 2.307 139 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.210 139 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.210 139 G C 0.207 175.143 174.900 0.061 0.000 1.005 139 G CA 0.115 45.265 45.100 0.083 0.000 0.634 139 G HN 1.002 nan 8.290 nan 0.000 0.496 140 S N 0.708 116.427 115.700 0.031 0.000 2.704 140 S HA 0.652 5.122 4.470 -0.000 0.000 0.305 140 S C -0.087 174.501 174.600 -0.019 0.000 1.107 140 S CA -0.697 57.517 58.200 0.023 0.000 0.993 140 S CB 1.040 64.249 63.200 0.014 0.000 1.110 140 S HN 0.387 nan 8.310 nan 0.000 0.534 141 N N 1.708 120.427 118.700 0.032 0.000 2.458 141 N HA 0.420 5.160 4.740 -0.000 0.000 0.258 141 N C -0.540 174.879 175.510 -0.151 0.000 1.219 141 N CA 0.157 53.219 53.050 0.020 0.000 0.902 141 N CB 0.519 39.132 38.487 0.210 0.000 1.076 141 N HN 0.667 nan 8.380 nan 0.000 0.455 142 A N 1.348 123.928 122.820 -0.400 0.000 2.449 142 A HA 0.662 4.982 4.320 -0.000 0.000 0.302 142 A C -0.438 176.922 177.584 -0.374 0.000 1.048 142 A CA -0.688 51.084 52.037 -0.441 0.000 0.708 142 A CB 1.175 19.738 19.000 -0.730 0.000 1.274 142 A HN 0.458 nan 8.150 nan 0.000 0.410 143 T N 2.094 116.564 114.554 -0.140 0.000 2.824 143 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 143 T C -0.331 174.424 174.700 0.091 0.000 0.995 143 T CA 0.029 62.108 62.100 -0.034 0.000 1.009 143 T CB 0.603 69.469 68.868 -0.003 0.000 0.955 143 T HN 0.421 nan 8.240 nan 0.000 0.452 144 I N 2.915 123.568 120.570 0.137 0.000 2.359 144 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 144 I C 0.266 176.464 176.117 0.136 0.000 1.018 144 I CA -0.603 60.803 61.300 0.176 0.000 1.173 144 I CB 1.350 39.459 38.000 0.181 0.000 1.326 144 I HN 0.555 nan 8.210 nan 0.000 0.462 145 T N 6.699 121.327 114.554 0.123 0.000 3.176 145 T HA 0.061 4.410 4.350 -0.000 0.000 0.301 145 T C 0.986 175.744 174.700 0.098 0.000 1.115 145 T CA -0.243 61.899 62.100 0.069 0.000 1.027 145 T CB -0.203 68.671 68.868 0.010 0.000 1.063 145 T HN 0.397 nan 8.240 nan 0.000 0.669 146 F N 3.417 123.327 119.950 -0.066 0.000 2.192 146 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 146 F C 2.420 178.096 175.800 -0.207 0.000 1.079 146 F CA 1.782 59.703 58.000 -0.131 0.000 1.303 146 F CB -0.839 38.049 39.000 -0.187 0.000 1.024 146 F HN 0.551 nan 8.300 nan 0.000 0.494 147 T N -2.246 112.147 114.554 -0.268 0.000 2.788 147 T HA -0.237 4.112 4.350 -0.000 0.000 0.268 147 T C 1.788 176.251 174.700 -0.394 0.000 1.044 147 T CA 1.697 63.579 62.100 -0.364 0.000 1.139 147 T CB -1.097 67.676 68.868 -0.159 0.000 0.867 147 T HN 0.415 nan 8.240 nan 0.000 0.454 148 N N 0.810 119.313 118.700 -0.328 0.000 2.137 148 N HA -0.176 4.563 4.740 -0.000 0.000 0.190 148 N C 2.023 177.163 175.510 -0.616 0.000 1.017 148 N CA 1.467 54.273 53.050 -0.406 0.000 0.859 148 N CB -0.259 37.996 38.487 -0.386 0.000 1.002 148 N HN 0.513 nan 8.380 nan 0.000 0.428 149 H N -0.023 118.617 119.070 -0.717 0.000 2.333 149 H HA 0.004 4.560 4.556 -0.000 0.000 0.302 149 H C 2.313 176.732 175.328 -1.515 0.000 1.075 149 H CA 1.041 56.394 56.048 -1.159 0.000 1.348 149 H CB -0.275 28.778 29.762 -1.182 0.000 1.393 149 H HN 0.060 nan 8.280 nan 0.000 0.509 150 V N 2.137 121.336 119.914 -1.192 0.000 2.287 150 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 150 V C 2.111 177.951 176.094 -0.423 0.000 1.053 150 V CA 1.869 63.702 62.300 -0.778 0.000 1.027 150 V CB -0.415 30.976 31.823 -0.721 0.000 0.646 150 V HN 0.440 nan 8.190 nan 0.000 0.447 151 N N 0.584 119.048 118.700 -0.393 0.000 2.120 151 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 151 N C 1.892 177.286 175.510 -0.194 0.000 1.024 151 N CA 1.683 54.597 53.050 -0.228 0.000 0.852 151 N CB -0.620 37.752 38.487 -0.191 0.000 1.003 151 N HN 0.499 nan 8.380 nan 0.000 0.424 152 A N 0.645 123.283 122.820 -0.304 0.000 1.902 152 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 152 A C 1.878 179.368 177.584 -0.156 0.000 1.181 152 A CA 1.064 52.937 52.037 -0.274 0.000 0.623 152 A CB -0.822 17.948 19.000 -0.383 0.000 0.818 152 A HN 0.313 nan 8.150 nan 0.000 0.443 153 W N -0.034 121.128 121.300 -0.230 0.000 2.381 153 W HA -0.003 4.657 4.660 -0.001 0.000 0.301 153 W C 2.244 178.664 176.519 -0.165 0.000 1.205 153 W CA 1.049 58.254 57.345 -0.232 0.000 1.285 153 W CB -0.917 28.417 29.460 -0.210 0.000 1.133 153 W HN 0.347 nan 8.180 nan 0.000 0.521 154 K N 0.798 121.261 120.400 0.105 0.000 2.063 154 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 154 K C 2.275 178.912 176.600 0.062 0.000 1.048 154 K CA 2.134 58.456 56.287 0.058 0.000 0.928 154 K CB -0.401 32.112 32.500 0.022 0.000 0.713 154 K HN 0.019 nan 8.250 nan 0.000 0.442 155 S N -0.346 115.399 115.700 0.075 0.000 2.537 155 S HA -0.132 4.338 4.470 -0.000 0.000 0.240 155 S C 0.727 175.484 174.600 0.261 0.000 0.981 155 S CA 0.893 59.174 58.200 0.135 0.000 0.948 155 S CB -0.291 62.993 63.200 0.140 0.000 0.759 155 S HN 0.347 nan 8.310 nan 0.000 0.531 156 H N 0.383 119.426 119.070 -0.044 0.000 2.469 156 H HA 0.476 5.032 4.556 -0.000 0.000 0.286 156 H C 1.474 176.749 175.328 -0.088 0.000 1.106 156 H CA -0.651 55.354 56.048 -0.071 0.000 1.055 156 H CB 0.113 29.821 29.762 -0.090 0.000 1.618 156 H HN 0.434 nan 8.280 nan 0.000 0.559 157 G N 0.724 109.532 108.800 0.012 0.000 2.155 157 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 157 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 157 G C 0.307 175.175 174.900 -0.053 0.000 0.983 157 G CA 0.285 45.374 45.100 -0.018 0.000 0.676 157 G HN 0.367 nan 8.290 nan 0.000 0.528 158 M N 1.294 120.826 119.600 -0.113 0.000 2.385 158 M HA 0.322 4.802 4.480 -0.000 0.000 0.346 158 M C -0.042 176.233 176.300 -0.043 0.000 1.180 158 M CA -0.212 54.875 55.300 -0.355 0.000 1.154 158 M CB 0.498 32.533 32.600 -0.942 0.000 1.251 158 M HN 0.229 nan 8.290 nan 0.000 0.430 159 N N 2.131 120.923 118.700 0.153 0.000 2.473 159 N HA 0.615 5.355 4.740 -0.000 0.000 0.291 159 N C -1.069 174.611 175.510 0.282 0.000 1.083 159 N CA -0.586 52.582 53.050 0.197 0.000 0.951 159 N CB 1.659 40.210 38.487 0.107 0.000 1.164 159 N HN 0.458 nan 8.380 nan 0.000 0.480 160 L N 0.664 122.002 121.223 0.191 0.000 2.399 160 L HA 0.518 4.858 4.340 -0.000 0.000 0.265 160 L C 1.296 178.112 176.870 -0.091 0.000 1.089 160 L CA -0.776 54.066 54.840 0.003 0.000 0.802 160 L CB 0.883 42.911 42.059 -0.051 0.000 1.180 160 L HN 0.554 nan 8.230 nan 0.000 0.454 161 G N -0.530 108.124 108.800 -0.244 0.000 2.606 161 G HA2 0.210 4.170 3.960 -0.000 0.000 0.252 161 G HA3 0.210 4.170 3.960 -0.000 0.000 0.252 161 G C 0.790 175.569 174.900 -0.201 0.000 1.206 161 G CA 0.126 45.101 45.100 -0.209 0.000 0.861 161 G HN 0.747 nan 8.290 nan 0.000 0.561 162 S N -0.996 114.663 115.700 -0.068 0.000 2.562 162 S HA -0.004 4.466 4.470 -0.000 0.000 0.221 162 S C 0.758 175.418 174.600 0.100 0.000 0.975 162 S CA 0.201 58.442 58.200 0.068 0.000 0.918 162 S CB -0.233 63.003 63.200 0.060 0.000 0.772 162 S HN 0.760 nan 8.310 nan 0.000 0.531 163 N N -0.435 118.230 118.700 -0.059 0.000 2.399 163 N HA 0.230 4.969 4.740 -0.000 0.000 0.284 163 N C -2.027 173.419 175.510 -0.107 0.000 1.025 163 N CA -0.594 52.465 53.050 0.015 0.000 0.885 163 N CB 1.178 39.680 38.487 0.025 0.000 1.339 163 N HN 0.214 nan 8.380 nan 0.000 0.487 164 W N 2.846 124.126 121.300 -0.033 0.000 2.390 164 W HA 0.626 5.286 4.660 -0.001 0.000 0.312 164 W C 0.375 176.858 176.519 -0.060 0.000 1.123 164 W CA -0.125 57.202 57.345 -0.030 0.000 1.202 164 W CB 1.643 31.090 29.460 -0.021 0.000 1.251 164 W HN 0.667 nan 8.180 nan 0.000 0.511 165 A N 3.152 125.986 122.820 0.022 0.000 3.944 165 A HA 0.674 4.993 4.320 -0.000 0.000 0.151 165 A C -0.912 176.628 177.584 -0.073 0.000 1.301 165 A CA -0.442 51.547 52.037 -0.080 0.000 1.020 165 A CB -0.453 18.396 19.000 -0.252 0.000 1.627 165 A HN 0.603 nan 8.150 nan 0.000 0.661 166 Y N -0.596 119.575 120.300 -0.216 0.000 2.330 166 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 166 Y C 0.036 175.814 175.900 -0.202 0.000 1.278 166 Y CA -0.347 57.538 58.100 -0.359 0.000 1.453 166 Y CB 0.413 38.301 38.460 -0.952 0.000 1.342 166 Y HN 0.665 nan 8.280 nan 0.000 0.590 167 Q N 2.350 122.251 119.800 0.168 0.000 2.406 167 Q HA 0.581 4.921 4.340 -0.000 0.000 0.244 167 Q C -2.270 173.883 176.000 0.254 0.000 0.884 167 Q CA -0.709 55.175 55.803 0.134 0.000 0.813 167 Q CB 1.734 30.610 28.738 0.229 0.000 1.368 167 Q HN 0.893 nan 8.270 nan 0.000 0.439 168 V N 0.829 120.795 119.914 0.088 0.000 2.914 168 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 168 V C -0.544 175.633 176.094 0.137 0.000 1.084 168 V CA -1.187 61.191 62.300 0.131 0.000 0.963 168 V CB 1.864 33.750 31.823 0.106 0.000 1.025 168 V HN 0.873 nan 8.190 nan 0.000 0.432 169 M N 3.714 123.397 119.600 0.137 0.000 2.094 169 M HA 0.765 5.245 4.480 -0.000 0.000 0.348 169 M C -0.079 176.332 176.300 0.186 0.000 1.267 169 M CA -0.069 55.300 55.300 0.116 0.000 1.125 169 M CB -0.157 32.487 32.600 0.075 0.000 1.527 169 M HN 1.180 nan 8.290 nan 0.000 0.447 170 A N 3.261 126.192 122.820 0.186 0.000 2.354 170 A HA 0.876 5.196 4.320 -0.000 0.000 0.321 170 A C -0.586 177.130 177.584 0.220 0.000 1.125 170 A CA -0.675 51.485 52.037 0.205 0.000 0.799 170 A CB 1.097 20.239 19.000 0.236 0.000 1.293 170 A HN 0.647 nan 8.150 nan 0.000 0.452 171 T N 1.489 116.210 114.554 0.278 0.000 2.772 171 T HA 0.492 4.841 4.350 -0.000 0.000 0.288 171 T C -0.467 174.267 174.700 0.057 0.000 0.994 171 T CA -0.141 62.157 62.100 0.330 0.000 0.951 171 T CB 0.838 70.054 68.868 0.581 0.000 0.933 171 T HN 0.714 nan 8.240 nan 0.000 0.447 172 E N 2.198 122.358 120.200 -0.066 0.000 2.195 172 E HA 0.676 5.026 4.350 -0.000 0.000 0.271 172 E C -0.351 175.816 176.600 -0.721 0.000 0.923 172 E CA -0.769 55.361 56.400 -0.451 0.000 0.790 172 E CB 1.194 30.751 29.700 -0.239 0.000 1.155 172 E HN 0.718 nan 8.360 nan 0.000 0.402 173 G N 2.537 110.483 108.800 -1.423 0.000 2.563 173 G HA2 0.540 4.500 3.960 -0.000 0.000 0.302 173 G HA3 0.540 4.500 3.960 -0.000 0.000 0.302 173 G C -2.059 172.590 174.900 -0.418 0.000 1.301 173 G CA -0.660 43.846 45.100 -0.989 0.000 0.965 173 G HN 0.523 nan 8.290 nan 0.000 0.480 174 Y N 0.731 120.921 120.300 -0.184 0.000 2.480 174 Y HA 0.374 4.923 4.550 -0.000 0.000 0.329 174 Y C -0.052 175.892 175.900 0.074 0.000 1.127 174 Y CA -0.879 57.181 58.100 -0.066 0.000 1.037 174 Y CB 1.620 39.993 38.460 -0.145 0.000 1.320 174 Y HN 0.608 nan 8.280 nan 0.000 0.446 175 Q N 2.873 122.372 119.800 -0.501 0.000 2.417 175 Q HA -0.188 4.152 4.340 -0.000 0.000 0.350 175 Q C -0.755 175.187 176.000 -0.096 0.000 1.364 175 Q CA 1.671 57.246 55.803 -0.380 0.000 1.024 175 Q CB -1.687 26.643 28.738 -0.681 0.000 1.235 175 Q HN 0.933 nan 8.270 nan 0.000 0.388 176 S N -2.809 112.948 115.700 0.095 0.000 2.615 176 S HA 0.765 5.235 4.470 -0.000 0.000 0.268 176 S C -0.671 174.091 174.600 0.270 0.000 1.146 176 S CA -0.535 57.787 58.200 0.203 0.000 0.818 176 S CB 2.455 65.852 63.200 0.327 0.000 1.111 176 S HN 0.079 nan 8.310 nan 0.000 0.465 177 S N -0.968 114.716 115.700 -0.026 0.000 2.677 177 S HA 1.053 5.523 4.470 -0.000 0.000 0.304 177 S C 0.023 173.938 174.600 -1.141 0.000 1.108 177 S CA -0.109 57.795 58.200 -0.494 0.000 0.944 177 S CB 1.451 64.474 63.200 -0.296 0.000 1.127 177 S HN 1.761 nan 8.310 nan 0.000 0.511 178 G N 0.220 107.980 108.800 -1.733 0.000 2.316 178 G HA2 0.477 4.437 3.960 -0.000 0.000 0.296 178 G HA3 0.477 4.437 3.960 -0.000 0.000 0.296 178 G C -1.817 172.291 174.900 -1.321 0.000 1.399 178 G CA -0.590 43.386 45.100 -1.874 0.000 0.833 178 G HN 0.674 nan 8.290 nan 0.000 0.565 179 S N -0.850 114.431 115.700 -0.699 0.000 2.548 179 S HA 0.896 5.365 4.470 -0.000 0.000 0.286 179 S C -0.575 174.114 174.600 0.147 0.000 1.098 179 S CA -0.636 57.491 58.200 -0.122 0.000 0.930 179 S CB 1.979 65.128 63.200 -0.085 0.000 1.070 179 S HN 0.946 nan 8.310 nan 0.000 0.480 180 S N 1.744 117.675 115.700 0.385 0.000 2.540 180 S HA 0.665 5.135 4.470 -0.000 0.000 0.275 180 S C -1.742 173.038 174.600 0.299 0.000 1.123 180 S CA -0.703 57.783 58.200 0.476 0.000 0.907 180 S CB 1.068 64.704 63.200 0.726 0.000 1.081 180 S HN 0.668 nan 8.310 nan 0.000 0.476 181 N N 2.863 121.691 118.700 0.213 0.000 2.519 181 N HA 0.476 5.216 4.740 -0.000 0.000 0.291 181 N C -1.970 173.548 175.510 0.014 0.000 1.107 181 N CA -0.149 52.946 53.050 0.074 0.000 0.904 181 N CB 1.698 40.241 38.487 0.093 0.000 1.500 181 N HN 0.368 nan 8.380 nan 0.000 0.510 182 V N 2.016 121.793 119.914 -0.228 0.000 2.709 182 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 182 V C -0.189 175.824 176.094 -0.136 0.000 1.062 182 V CA -0.534 61.656 62.300 -0.185 0.000 0.901 182 V CB 2.071 33.663 31.823 -0.385 0.000 1.003 182 V HN 0.600 nan 8.190 nan 0.000 0.425 183 T N 3.693 118.320 114.554 0.121 0.000 2.809 183 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 183 T C -0.521 174.404 174.700 0.375 0.000 0.992 183 T CA -0.347 61.904 62.100 0.252 0.000 0.957 183 T CB 1.545 70.597 68.868 0.305 0.000 0.942 183 T HN 0.382 nan 8.240 nan 0.000 0.439 184 V N 4.522 124.648 119.914 0.353 0.000 2.513 184 V HA 0.773 4.893 4.120 -0.000 0.000 0.299 184 V C -0.534 175.841 176.094 0.469 0.000 1.035 184 V CA -0.928 61.546 62.300 0.290 0.000 0.889 184 V CB 1.223 33.152 31.823 0.177 0.000 0.988 184 V HN 1.006 nan 8.190 nan 0.000 0.440 185 W N 0.000 121.441 121.300 0.235 0.000 2.388 185 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 185 W CA 0.000 57.506 57.345 0.268 0.000 1.226 185 W CB 0.000 29.568 29.460 0.180 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535