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 1vs8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 I N -0.443 120.133 120.570 0.010 0.000 2.624 2 I HA 0.451 4.621 4.170 -0.000 0.000 0.296 2 I C 0.019 176.143 176.117 0.012 0.000 1.792 2 I CA -0.517 60.799 61.300 0.027 0.000 0.970 2 I CB 1.269 39.304 38.000 0.058 0.000 1.502 2 I HN 0.156 nan 8.210 nan 0.000 0.549 3 G N 5.739 114.555 108.800 0.027 0.000 2.794 3 G HA2 0.444 4.404 3.960 -0.000 0.000 0.249 3 G HA3 0.444 4.404 3.960 -0.000 0.000 0.249 3 G C -0.732 174.167 174.900 -0.001 0.000 1.236 3 G CA -0.083 45.027 45.100 0.016 0.000 0.880 3 G HN 0.896 nan 8.290 nan 0.000 0.586 4 L N -1.676 119.543 121.223 -0.007 0.000 2.661 4 L HA 0.648 4.988 4.340 -0.000 0.000 0.263 4 L C -0.910 175.953 176.870 -0.012 0.000 0.956 4 L CA -0.820 54.009 54.840 -0.019 0.000 0.918 4 L CB 0.518 42.550 42.059 -0.044 0.000 1.280 4 L HN 0.369 nan 8.230 nan 0.000 0.416 5 V N 0.072 119.981 119.914 -0.009 0.000 3.181 5 V HA 0.865 4.985 4.120 -0.000 0.000 0.308 5 V C 0.947 177.035 176.094 -0.009 0.000 1.214 5 V CA -0.298 61.998 62.300 -0.006 0.000 1.053 5 V CB 2.073 33.896 31.823 0.001 0.000 1.069 5 V HN 0.922 nan 8.190 nan 0.000 0.441 6 G N 0.912 109.708 108.800 -0.007 0.000 2.732 6 G HA2 0.432 4.392 3.960 -0.000 0.000 0.244 6 G HA3 0.432 4.392 3.960 -0.000 0.000 0.244 6 G C -0.411 174.483 174.900 -0.011 0.000 1.226 6 G CA 0.274 45.368 45.100 -0.009 0.000 0.860 6 G HN 0.948 nan 8.290 nan 0.000 0.583 7 K N -1.381 119.011 120.400 -0.012 0.000 2.261 7 K HA 0.778 5.098 4.320 -0.000 0.000 0.242 7 K C -0.795 175.798 176.600 -0.012 0.000 1.083 7 K CA -1.010 55.268 56.287 -0.014 0.000 0.880 7 K CB 1.516 34.006 32.500 -0.018 0.000 1.353 7 K HN 0.544 nan 8.250 nan 0.000 0.486 8 K N 0.601 120.993 120.400 -0.014 0.000 2.707 8 K HA 0.386 4.706 4.320 -0.000 0.000 0.283 8 K C -0.713 175.879 176.600 -0.013 0.000 1.105 8 K CA -0.684 55.595 56.287 -0.012 0.000 1.018 8 K CB 0.609 33.103 32.500 -0.010 0.000 1.315 8 K HN 0.539 nan 8.250 nan 0.000 0.495 9 V N 0.277 120.183 119.914 -0.012 0.000 3.715 9 V HA -0.302 3.818 4.120 -0.000 0.000 0.483 9 V C 0.731 176.816 176.094 -0.015 0.000 1.513 9 V CA 0.983 63.276 62.300 -0.013 0.000 2.204 9 V CB -1.442 30.375 31.823 -0.011 0.000 2.201 9 V HN 1.129 nan 8.190 nan 0.000 0.510 10 G N -1.709 107.083 108.800 -0.015 0.000 2.605 10 G HA2 0.850 4.810 3.960 -0.000 0.000 0.296 10 G HA3 0.850 4.810 3.960 -0.000 0.000 0.296 10 G C -1.158 173.733 174.900 -0.014 0.000 1.304 10 G CA -0.228 44.862 45.100 -0.017 0.000 0.941 10 G HN 0.865 nan 8.290 nan 0.000 0.475 11 M N -0.695 118.896 119.600 -0.015 0.000 3.502 11 M HA 0.756 5.236 4.480 -0.000 0.000 0.310 11 M C -0.553 175.742 176.300 -0.009 0.000 1.458 11 M CA -0.595 54.698 55.300 -0.012 0.000 0.782 11 M CB 1.932 34.524 32.600 -0.014 0.000 1.942 11 M HN 0.665 nan 8.290 nan 0.000 0.438 12 T N 0.328 114.880 114.554 -0.004 0.000 2.886 12 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 12 T C -1.360 173.345 174.700 0.009 0.000 1.012 12 T CA -0.639 61.463 62.100 0.004 0.000 0.982 12 T CB 0.928 69.802 68.868 0.010 0.000 1.018 12 T HN 0.588 nan 8.240 nan 0.000 0.451 13 R N 5.938 126.448 120.500 0.016 0.000 3.301 13 R HA 0.321 4.661 4.340 -0.000 0.000 0.286 13 R C 0.100 176.448 176.300 0.080 0.000 1.386 13 R CA -0.483 55.632 56.100 0.025 0.000 1.607 13 R CB -0.425 29.879 30.300 0.006 0.000 1.305 13 R HN 0.715 nan 8.270 nan 0.000 0.637 14 I N 1.146 121.779 120.570 0.104 0.000 2.574 14 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 14 I C -0.771 175.545 176.117 0.333 0.000 1.131 14 I CA 0.418 61.806 61.300 0.148 0.000 1.352 14 I CB -0.401 37.662 38.000 0.105 0.000 1.431 14 I HN 0.191 nan 8.210 nan 0.000 0.543 15 F N 3.389 123.334 119.950 -0.009 0.000 2.725 15 F HA 0.206 4.733 4.527 -0.000 0.000 0.311 15 F C 0.716 176.511 175.800 -0.008 0.000 1.121 15 F CA -0.444 57.551 58.000 -0.008 0.000 0.978 15 F CB 1.609 40.604 39.000 -0.007 0.000 1.274 15 F HN 0.532 nan 8.300 nan 0.000 0.440 16 T N 1.570 116.063 114.554 -0.101 0.000 6.157 16 T HA -0.196 4.154 4.350 -0.000 0.000 0.281 16 T C 0.003 174.675 174.700 -0.046 0.000 2.039 16 T CA 1.038 63.109 62.100 -0.049 0.000 3.312 16 T CB -1.164 67.730 68.868 0.043 0.000 1.589 16 T HN 0.767 nan 8.240 nan 0.000 1.129 17 E N 0.536 120.696 120.200 -0.066 0.000 2.252 17 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 17 E C 0.220 176.813 176.600 -0.012 0.000 1.352 17 E CA 1.270 57.644 56.400 -0.043 0.000 0.682 17 E CB -1.037 28.630 29.700 -0.055 0.000 1.142 17 E HN 0.764 nan 8.360 nan 0.000 0.367 18 D N -0.773 119.634 120.400 0.011 0.000 3.234 18 D HA 0.146 4.786 4.640 -0.000 0.000 0.281 18 D C 1.595 177.904 176.300 0.016 0.000 1.405 18 D CA 0.663 54.672 54.000 0.014 0.000 1.115 18 D CB -0.648 40.166 40.800 0.024 0.000 1.198 18 D HN 0.359 nan 8.370 nan 0.000 0.388 19 G N 1.391 110.210 108.800 0.031 0.000 2.216 19 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.269 19 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.269 19 G C 1.451 176.359 174.900 0.014 0.000 0.981 19 G CA 1.527 46.644 45.100 0.028 0.000 0.658 19 G HN 0.458 nan 8.290 nan 0.000 0.539 20 V N -1.978 117.941 119.914 0.009 0.000 2.591 20 V HA 0.270 4.390 4.120 -0.000 0.000 0.249 20 V C 1.625 177.718 176.094 -0.001 0.000 1.053 20 V CA 1.268 63.569 62.300 0.001 0.000 1.068 20 V CB -0.522 31.300 31.823 -0.002 0.000 0.689 20 V HN 0.444 nan 8.190 nan 0.000 0.462 21 S N 2.132 117.833 115.700 0.002 0.000 2.596 21 S HA 0.240 4.710 4.470 -0.000 0.000 0.298 21 S C -0.135 174.461 174.600 -0.007 0.000 1.255 21 S CA 0.364 58.562 58.200 -0.003 0.000 1.083 21 S CB 0.313 63.513 63.200 0.001 0.000 0.837 21 S HN 0.552 nan 8.310 nan 0.000 0.499 22 I N 6.180 126.742 120.570 -0.014 0.000 2.578 22 I HA 0.375 4.545 4.170 -0.000 0.000 0.284 22 I C -2.777 173.327 176.117 -0.022 0.000 1.156 22 I CA -2.939 58.351 61.300 -0.015 0.000 1.165 22 I CB 0.296 38.287 38.000 -0.016 0.000 1.567 22 I HN 0.232 nan 8.210 nan 0.000 0.546 23 P HA -0.002 nan 4.420 nan 0.000 0.261 23 P C 0.857 178.140 177.300 -0.029 0.000 1.183 23 P CA 0.250 63.332 63.100 -0.030 0.000 0.761 23 P CB 0.822 32.504 31.700 -0.030 0.000 0.785 24 V N 2.190 122.083 119.914 -0.034 0.000 2.788 24 V HA -0.093 4.027 4.120 -0.000 0.000 0.251 24 V C 0.879 176.955 176.094 -0.029 0.000 1.068 24 V CA 1.638 63.920 62.300 -0.030 0.000 1.090 24 V CB -1.553 30.250 31.823 -0.034 0.000 0.710 24 V HN 0.913 nan 8.190 nan 0.000 0.467 25 T N -1.089 113.445 114.554 -0.034 0.000 3.032 25 T HA -0.210 4.140 4.350 -0.000 0.000 0.453 25 T C -0.598 174.087 174.700 -0.026 0.000 0.774 25 T CA 0.516 62.598 62.100 -0.030 0.000 2.352 25 T CB -2.018 66.835 68.868 -0.025 0.000 1.663 25 T HN 0.705 nan 8.240 nan 0.000 0.599 26 V N 6.417 126.314 119.914 -0.029 0.000 2.277 26 V HA 0.530 4.650 4.120 -0.000 0.000 0.269 26 V C 0.905 176.989 176.094 -0.016 0.000 1.036 26 V CA -1.329 60.958 62.300 -0.023 0.000 0.821 26 V CB 0.652 32.459 31.823 -0.027 0.000 1.052 26 V HN 0.890 nan 8.190 nan 0.000 0.462 27 I N 5.343 125.907 120.570 -0.011 0.000 2.993 27 I HA 0.075 4.245 4.170 -0.000 0.000 0.301 27 I C 0.320 176.438 176.117 0.002 0.000 1.229 27 I CA 0.983 62.281 61.300 -0.003 0.000 1.435 27 I CB 0.748 38.746 38.000 -0.002 0.000 1.328 27 I HN 0.900 nan 8.210 nan 0.000 0.584 28 E N 7.218 127.424 120.200 0.010 0.000 2.923 28 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 28 E C -0.946 175.666 176.600 0.021 0.000 1.157 28 E CA -0.393 56.018 56.400 0.018 0.000 0.795 28 E CB 1.182 30.900 29.700 0.030 0.000 1.454 28 E HN 0.585 nan 8.360 nan 0.000 0.386 29 V N 2.355 122.279 119.914 0.016 0.000 3.857 29 V HA 0.083 4.203 4.120 -0.000 0.000 0.275 29 V C 0.602 176.708 176.094 0.021 0.000 0.992 29 V CA 0.142 62.452 62.300 0.017 0.000 0.998 29 V CB 0.870 32.702 31.823 0.015 0.000 1.234 29 V HN 0.674 nan 8.190 nan 0.000 0.438 30 E N -0.192 120.021 120.200 0.021 0.000 2.521 30 E HA 0.046 4.396 4.350 -0.000 0.000 0.270 30 E C 0.616 177.232 176.600 0.026 0.000 1.082 30 E CA 0.484 56.898 56.400 0.023 0.000 0.997 30 E CB 0.424 30.139 29.700 0.025 0.000 0.990 30 E HN 0.732 nan 8.360 nan 0.000 0.458 31 A N 3.267 126.103 122.820 0.027 0.000 2.051 31 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 31 A C -0.179 177.428 177.584 0.039 0.000 1.575 31 A CA 0.583 52.637 52.037 0.029 0.000 0.700 31 A CB -0.213 18.802 19.000 0.024 0.000 1.245 31 A HN 0.897 nan 8.150 nan 0.000 0.536 32 N N -1.601 117.123 118.700 0.040 0.000 3.585 32 N HA -0.148 4.592 4.740 -0.000 0.000 0.280 32 N C 0.169 175.712 175.510 0.056 0.000 1.982 32 N CA 0.436 53.519 53.050 0.054 0.000 2.260 32 N CB -0.036 38.492 38.487 0.069 0.000 0.635 32 N HN 0.508 nan 8.380 nan 0.000 0.546 33 R N 2.964 123.487 120.500 0.038 0.000 2.083 33 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 33 R C 1.993 178.311 176.300 0.029 0.000 1.137 33 R CA 2.503 58.610 56.100 0.012 0.000 0.951 33 R CB -0.168 30.097 30.300 -0.058 0.000 0.851 33 R HN 1.034 nan 8.270 nan 0.000 0.434 34 V N -4.658 115.295 119.914 0.065 0.000 1.115 34 V HA -0.332 3.788 4.120 -0.000 0.000 0.037 34 V C -0.326 175.828 176.094 0.101 0.000 2.140 34 V CA 2.081 64.484 62.300 0.171 0.000 3.046 34 V CB -1.964 29.963 31.823 0.173 0.000 1.438 34 V HN 0.395 nan 8.190 nan 0.000 0.999 35 T N 0.643 115.154 114.554 -0.073 0.000 2.957 35 T HA 0.685 5.035 4.350 -0.000 0.000 0.336 35 T C -1.473 173.139 174.700 -0.146 0.000 1.462 35 T CA 0.067 62.097 62.100 -0.117 0.000 1.073 35 T CB 1.795 70.685 68.868 0.036 0.000 1.319 35 T HN 0.667 nan 8.240 nan 0.000 0.485 36 Q N 1.430 121.127 119.800 -0.171 0.000 2.771 36 Q HA 0.543 4.883 4.340 -0.000 0.000 0.247 36 Q C -0.517 175.438 176.000 -0.075 0.000 0.986 36 Q CA -0.611 55.124 55.803 -0.112 0.000 0.713 36 Q CB 1.028 29.672 28.738 -0.157 0.000 1.241 36 Q HN 0.475 nan 8.270 nan 0.000 0.488 37 V N 2.042 121.921 119.914 -0.059 0.000 2.763 37 V HA 0.179 4.299 4.120 -0.000 0.000 0.306 37 V C 0.378 176.405 176.094 -0.112 0.000 1.059 37 V CA 0.283 62.521 62.300 -0.103 0.000 1.138 37 V CB 0.490 32.212 31.823 -0.169 0.000 0.940 37 V HN 0.606 nan 8.190 nan 0.000 0.489 38 K N 2.018 122.319 120.400 -0.166 0.000 2.430 38 K HA 0.351 4.671 4.320 -0.000 0.000 0.268 38 K C 0.212 176.643 176.600 -0.282 0.000 1.043 38 K CA -1.008 55.128 56.287 -0.252 0.000 0.899 38 K CB 1.433 33.811 32.500 -0.203 0.000 1.472 38 K HN 0.491 nan 8.250 nan 0.000 0.451 39 D N 0.637 120.825 120.400 -0.353 0.000 2.174 39 D HA -0.161 4.479 4.640 -0.000 0.000 0.215 39 D C 0.654 176.846 176.300 -0.180 0.000 1.021 39 D CA 1.231 55.067 54.000 -0.274 0.000 0.910 39 D CB -0.018 40.624 40.800 -0.265 0.000 1.142 39 D HN 0.098 nan 8.370 nan 0.000 0.473 40 L N 1.148 122.284 121.223 -0.146 0.000 2.559 40 L HA 0.184 4.524 4.340 -0.000 0.000 0.274 40 L C 0.345 177.156 176.870 -0.098 0.000 1.205 40 L CA 0.535 55.313 54.840 -0.103 0.000 0.907 40 L CB -0.855 41.154 42.059 -0.083 0.000 1.153 40 L HN 0.457 nan 8.230 nan 0.000 0.490 41 A N 4.893 127.663 122.820 -0.083 0.000 2.490 41 A HA -0.200 4.120 4.320 -0.000 0.000 0.684 41 A C 0.961 178.489 177.584 -0.093 0.000 0.174 41 A CA 0.571 52.564 52.037 -0.073 0.000 0.057 41 A CB -0.930 18.035 19.000 -0.057 0.000 3.963 41 A HN 1.104 nan 8.150 nan 0.000 0.547 42 N N -0.009 118.641 118.700 -0.082 0.000 2.929 42 N HA -0.284 4.456 4.740 -0.000 0.000 0.234 42 N C 0.569 175.998 175.510 -0.134 0.000 0.908 42 N CA 2.440 55.429 53.050 -0.102 0.000 0.993 42 N CB -1.295 37.124 38.487 -0.113 0.000 1.075 42 N HN 1.428 nan 8.380 nan 0.000 0.603 43 D N -2.416 117.910 120.400 -0.124 0.000 4.840 43 D HA -0.153 4.487 4.640 -0.000 0.000 0.144 43 D C 0.949 177.147 176.300 -0.170 0.000 0.670 43 D CA 2.009 55.932 54.000 -0.129 0.000 1.377 43 D CB -1.547 39.178 40.800 -0.126 0.000 0.873 43 D HN 0.424 nan 8.370 nan 0.000 0.545 44 G N -1.109 107.553 108.800 -0.229 0.000 2.736 44 G HA2 0.444 4.404 3.960 -0.000 0.000 0.229 44 G HA3 0.444 4.404 3.960 -0.000 0.000 0.229 44 G C 0.266 174.944 174.900 -0.369 0.000 1.380 44 G CA 0.324 45.242 45.100 -0.304 0.000 1.040 44 G HN 0.302 nan 8.290 nan 0.000 0.568 45 Y N 0.374 120.324 120.300 -0.582 0.000 2.271 45 Y HA 0.074 4.624 4.550 -0.000 0.000 0.244 45 Y C 1.831 177.450 175.900 -0.468 0.000 1.040 45 Y CA 1.776 59.585 58.100 -0.485 0.000 1.040 45 Y CB -0.397 37.764 38.460 -0.499 0.000 1.009 45 Y HN 0.660 nan 8.280 nan 0.000 0.478 46 R N -1.720 118.613 120.500 -0.279 0.000 3.724 46 R HA 0.006 4.346 4.340 -0.000 0.000 0.538 46 R C -1.015 175.354 176.300 0.115 0.000 0.241 46 R CA 0.553 56.618 56.100 -0.058 0.000 1.673 46 R CB -1.685 28.379 30.300 -0.392 0.000 1.001 46 R HN 0.724 nan 8.270 nan 0.000 0.567 47 A N 0.238 123.189 122.820 0.218 0.000 1.943 47 A HA 0.308 4.628 4.320 -0.000 0.000 0.293 47 A C -0.238 177.501 177.584 0.258 0.000 1.143 47 A CA -0.843 51.300 52.037 0.176 0.000 0.916 47 A CB 0.391 19.475 19.000 0.140 0.000 1.297 47 A HN 0.401 nan 8.150 nan 0.000 0.372 48 I N 1.483 122.193 120.570 0.234 0.000 3.366 48 I HA 0.063 4.233 4.170 -0.000 0.000 0.283 48 I C 0.755 176.965 176.117 0.154 0.000 1.290 48 I CA 1.360 62.817 61.300 0.262 0.000 1.353 48 I CB -0.037 38.073 38.000 0.184 0.000 1.343 48 I HN 0.874 nan 8.210 nan 0.000 0.607 49 Q N 2.079 121.957 119.800 0.130 0.000 2.887 49 Q HA 0.243 4.583 4.340 -0.000 0.000 0.211 49 Q C -2.018 174.020 176.000 0.063 0.000 0.879 49 Q CA -0.504 55.346 55.803 0.079 0.000 1.210 49 Q CB 0.263 29.038 28.738 0.061 0.000 1.663 49 Q HN 0.258 nan 8.270 nan 0.000 0.582 50 V N 2.557 122.511 119.914 0.067 0.000 2.174 50 V HA 0.157 4.277 4.120 -0.000 0.000 0.259 50 V C 0.464 176.583 176.094 0.042 0.000 1.261 50 V CA -0.027 62.307 62.300 0.056 0.000 1.137 50 V CB 0.449 32.315 31.823 0.072 0.000 1.290 50 V HN 0.805 nan 8.190 nan 0.000 0.486 51 T N 3.651 118.222 114.554 0.027 0.000 4.282 51 T HA 0.200 4.550 4.350 -0.000 0.000 0.231 51 T C 0.857 175.569 174.700 0.019 0.000 1.004 51 T CA 0.633 62.747 62.100 0.022 0.000 1.146 51 T CB -0.519 68.358 68.868 0.014 0.000 1.285 51 T HN 0.937 nan 8.240 nan 0.000 0.971 52 T N -1.946 112.623 114.554 0.025 0.000 2.626 52 T HA 0.694 5.044 4.350 -0.000 0.000 0.240 52 T C 0.730 175.444 174.700 0.024 0.000 0.943 52 T CA -0.047 62.066 62.100 0.021 0.000 1.268 52 T CB 1.267 70.146 68.868 0.019 0.000 1.702 52 T HN 0.262 nan 8.240 nan 0.000 0.442 53 G N -0.044 108.769 108.800 0.022 0.000 4.251 53 G HA2 0.435 4.395 3.960 -0.000 0.000 0.221 53 G HA3 0.435 4.395 3.960 -0.000 0.000 0.221 53 G C 0.258 175.168 174.900 0.016 0.000 0.836 53 G CA 0.214 45.327 45.100 0.023 0.000 1.033 53 G HN 1.237 nan 8.290 nan 0.000 0.759 54 A N 1.265 124.094 122.820 0.014 0.000 2.550 54 A HA 0.394 4.714 4.320 -0.000 0.000 0.263 54 A C 0.836 178.425 177.584 0.008 0.000 1.065 54 A CA 0.563 52.605 52.037 0.010 0.000 0.786 54 A CB -0.208 18.797 19.000 0.009 0.000 0.985 54 A HN 0.417 nan 8.150 nan 0.000 0.518 55 K N 2.949 123.352 120.400 0.006 0.000 2.166 55 K HA -0.058 4.262 4.320 -0.000 0.000 0.258 55 K C 0.046 176.646 176.600 -0.000 0.000 1.207 55 K CA 0.718 57.007 56.287 0.003 0.000 1.227 55 K CB 0.075 32.577 32.500 0.003 0.000 0.872 55 K HN 0.484 nan 8.250 nan 0.000 0.426 56 K N 2.688 123.086 120.400 -0.004 0.000 2.363 56 K HA 0.093 4.413 4.320 -0.000 0.000 0.240 56 K C 0.902 177.493 176.600 -0.014 0.000 1.169 56 K CA -0.180 56.103 56.287 -0.007 0.000 1.131 56 K CB 0.809 33.304 32.500 -0.007 0.000 1.771 56 K HN 0.567 nan 8.250 nan 0.000 0.380 57 A N 2.213 125.027 122.820 -0.010 0.000 1.883 57 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 57 A C 0.883 178.460 177.584 -0.013 0.000 1.186 57 A CA 1.450 53.480 52.037 -0.012 0.000 0.624 57 A CB -0.181 18.816 19.000 -0.006 0.000 0.822 57 A HN 0.485 nan 8.150 nan 0.000 0.444 58 N N -0.112 118.583 118.700 -0.009 0.000 3.324 58 N HA 0.337 5.077 4.740 -0.000 0.000 0.302 58 N C -0.238 175.267 175.510 -0.008 0.000 1.360 58 N CA -0.138 52.908 53.050 -0.008 0.000 1.190 58 N CB 0.315 38.800 38.487 -0.004 0.000 1.462 58 N HN 0.388 nan 8.380 nan 0.000 0.532 59 R N 0.471 120.963 120.500 -0.015 0.000 2.457 59 R HA 0.386 4.726 4.340 -0.000 0.000 0.284 59 R C -0.257 176.036 176.300 -0.011 0.000 1.024 59 R CA -0.789 55.303 56.100 -0.014 0.000 1.025 59 R CB 0.493 30.778 30.300 -0.025 0.000 1.063 59 R HN 0.083 nan 8.270 nan 0.000 0.493 60 V N 1.693 121.605 119.914 -0.003 0.000 2.999 60 V HA 0.046 4.166 4.120 -0.000 0.000 0.307 60 V C 1.575 177.668 176.094 -0.000 0.000 1.084 60 V CA 0.376 62.677 62.300 0.001 0.000 1.155 60 V CB 0.521 32.349 31.823 0.008 0.000 0.975 60 V HN 0.991 nan 8.190 nan 0.000 0.490 61 T N 2.066 116.622 114.554 0.003 0.000 2.544 61 T HA -0.239 4.111 4.350 -0.000 0.000 0.264 61 T C 1.906 176.615 174.700 0.015 0.000 1.096 61 T CA 2.499 64.603 62.100 0.006 0.000 1.181 61 T CB -0.363 68.510 68.868 0.009 0.000 0.864 61 T HN 0.916 nan 8.240 nan 0.000 0.415 62 K N 1.200 121.613 120.400 0.021 0.000 2.052 62 K HA -0.147 4.173 4.320 -0.000 0.000 0.215 62 K C -0.068 176.560 176.600 0.046 0.000 1.053 62 K CA 2.022 58.329 56.287 0.033 0.000 0.934 62 K CB -2.264 30.256 32.500 0.032 0.000 0.717 62 K HN 0.406 nan 8.250 nan 0.000 0.450 63 P HA -0.146 nan 4.420 nan 0.000 0.214 63 P C 1.517 178.827 177.300 0.017 0.000 1.163 63 P CA 1.248 64.373 63.100 0.041 0.000 0.883 63 P CB -0.110 31.605 31.700 0.025 0.000 0.788 64 E N -0.551 119.628 120.200 -0.034 0.000 2.273 64 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 64 E C 1.499 178.028 176.600 -0.119 0.000 1.002 64 E CA 1.226 57.541 56.400 -0.142 0.000 0.828 64 E CB -0.271 29.369 29.700 -0.100 0.000 0.747 64 E HN 0.138 nan 8.360 nan 0.000 0.491 65 A N -0.192 122.678 122.820 0.082 0.000 2.085 65 A HA 0.219 4.539 4.320 -0.000 0.000 0.208 65 A C 2.178 179.938 177.584 0.292 0.000 1.191 65 A CA 0.561 52.735 52.037 0.229 0.000 0.799 65 A CB -0.135 18.930 19.000 0.108 0.000 0.877 65 A HN 0.331 nan 8.150 nan 0.000 0.473 66 G N 0.450 109.374 108.800 0.207 0.000 2.586 66 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 66 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 66 G C 0.726 175.800 174.900 0.291 0.000 1.128 66 G CA 0.864 46.081 45.100 0.197 0.000 0.774 66 G HN 0.805 nan 8.290 nan 0.000 0.543 67 H N -1.591 117.561 119.070 0.135 0.000 2.525 67 H HA 0.481 5.037 4.556 -0.000 0.000 0.339 67 H C -1.555 173.906 175.328 0.223 0.000 1.109 67 H CA -2.233 53.919 56.048 0.173 0.000 1.352 67 H CB 1.236 31.067 29.762 0.115 0.000 1.461 67 H HN -0.049 nan 8.280 nan 0.000 0.533 68 F N 2.704 122.517 119.950 -0.228 0.000 2.824 68 F HA 0.586 5.113 4.527 -0.000 0.000 0.368 68 F C -1.174 174.256 175.800 -0.617 0.000 1.398 68 F CA -0.514 57.149 58.000 -0.561 0.000 1.142 68 F CB -0.112 38.485 39.000 -0.671 0.000 1.997 68 F HN 0.937 nan 8.300 nan 0.000 0.598 69 A N 2.204 124.715 122.820 -0.515 0.000 2.624 69 A HA 0.648 4.968 4.320 -0.000 0.000 0.267 69 A C 1.039 178.363 177.584 -0.434 0.000 1.282 69 A CA -0.416 51.379 52.037 -0.403 0.000 0.934 69 A CB 0.959 19.903 19.000 -0.094 0.000 1.510 69 A HN 0.220 nan 8.150 nan 0.000 0.477 70 K N -0.659 119.586 120.400 -0.257 0.000 2.076 70 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 70 K C 1.578 178.110 176.600 -0.113 0.000 1.051 70 K CA 1.670 57.841 56.287 -0.193 0.000 0.949 70 K CB -0.494 31.933 32.500 -0.123 0.000 0.726 70 K HN 0.666 nan 8.250 nan 0.000 0.443 71 A N -0.294 122.487 122.820 -0.064 0.000 2.348 71 A HA 0.453 4.773 4.320 -0.000 0.000 0.224 71 A C 1.210 178.814 177.584 0.033 0.000 1.227 71 A CA 0.987 53.016 52.037 -0.013 0.000 0.885 71 A CB 0.092 19.092 19.000 0.001 0.000 0.933 71 A HN 0.352 nan 8.150 nan 0.000 0.506 72 G N -0.773 108.042 108.800 0.025 0.000 4.731 72 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.266 72 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.266 72 G C 0.416 175.497 174.900 0.300 0.000 1.635 72 G CA 0.131 45.354 45.100 0.204 0.000 1.229 72 G HN 1.642 nan 8.290 nan 0.000 0.663 73 V N 0.795 120.825 119.914 0.193 0.000 3.607 73 V HA 0.034 4.154 4.120 -0.000 0.000 0.511 73 V C -0.035 176.151 176.094 0.154 0.000 0.682 73 V CA 2.078 64.459 62.300 0.134 0.000 2.061 73 V CB -0.638 31.246 31.823 0.102 0.000 2.480 73 V HN 1.272 nan 8.190 nan 0.000 0.511 74 E N 2.258 122.502 120.200 0.073 0.000 2.392 74 E HA 0.878 5.228 4.350 -0.000 0.000 0.269 74 E C 0.209 176.832 176.600 0.038 0.000 0.924 74 E CA -0.034 56.390 56.400 0.040 0.000 0.784 74 E CB 2.480 32.154 29.700 -0.044 0.000 1.292 74 E HN 0.994 nan 8.360 nan 0.000 0.447 75 A N 0.967 123.810 122.820 0.037 0.000 1.893 75 A HA 0.771 5.091 4.320 -0.000 0.000 0.175 75 A C 0.519 178.119 177.584 0.026 0.000 1.480 75 A CA 0.694 52.750 52.037 0.033 0.000 2.061 75 A CB 0.428 19.454 19.000 0.043 0.000 2.260 75 A HN 0.729 nan 8.150 nan 0.000 1.021 76 G N -0.239 108.581 108.800 0.033 0.000 3.645 76 G HA2 0.337 4.297 3.960 -0.000 0.000 0.122 76 G HA3 0.337 4.297 3.960 -0.000 0.000 0.122 76 G C 0.473 175.393 174.900 0.035 0.000 1.252 76 G CA 0.487 45.604 45.100 0.028 0.000 1.225 76 G HN 0.908 nan 8.290 nan 0.000 0.541 77 R N 0.350 120.867 120.500 0.028 0.000 3.160 77 R HA 0.539 4.879 4.340 -0.000 0.000 0.266 77 R C 0.255 176.582 176.300 0.044 0.000 1.167 77 R CA 0.549 56.666 56.100 0.028 0.000 1.124 77 R CB -0.150 30.157 30.300 0.011 0.000 1.034 77 R HN 1.116 nan 8.270 nan 0.000 0.536 78 G N -0.245 108.580 108.800 0.041 0.000 2.269 78 G HA2 0.406 4.366 3.960 -0.000 0.000 0.297 78 G HA3 0.406 4.366 3.960 -0.000 0.000 0.297 78 G C -1.798 173.132 174.900 0.051 0.000 1.340 78 G CA -0.685 44.457 45.100 0.070 0.000 1.240 78 G HN 0.472 nan 8.290 nan 0.000 0.596 79 L N 2.123 123.347 121.223 0.003 0.000 2.216 79 L HA 1.019 5.359 4.340 -0.000 0.000 0.260 79 L C -0.738 176.104 176.870 -0.045 0.000 1.036 79 L CA -0.969 53.758 54.840 -0.189 0.000 0.914 79 L CB 1.865 43.769 42.059 -0.259 0.000 1.501 79 L HN 0.705 nan 8.230 nan 0.000 0.485 80 W N -0.713 120.623 121.300 0.059 0.000 2.926 80 W HA 0.379 5.039 4.660 -0.000 0.000 0.361 80 W C -0.825 175.750 176.519 0.094 0.000 1.195 80 W CA -0.354 57.036 57.345 0.075 0.000 1.177 80 W CB 1.164 30.681 29.460 0.096 0.000 1.453 80 W HN 0.520 nan 8.180 nan 0.000 0.571 81 E N 0.127 120.675 120.200 0.581 0.000 2.720 81 E HA 0.541 4.891 4.350 -0.000 0.000 0.260 81 E C -0.308 176.778 176.600 0.810 0.000 0.967 81 E CA 0.888 57.565 56.400 0.461 0.000 1.055 81 E CB 0.587 30.418 29.700 0.217 0.000 2.411 81 E HN 0.347 nan 8.360 nan 0.000 0.570 82 F N -1.493 118.576 119.950 0.199 0.000 4.162 82 F HA 0.152 4.679 4.527 -0.000 0.000 0.266 82 F C -1.202 174.448 175.800 -0.251 0.000 0.735 82 F CA 0.007 58.053 58.000 0.076 0.000 0.776 82 F CB -0.317 38.749 39.000 0.110 0.000 2.431 82 F HN 0.083 nan 8.300 nan 0.000 0.321 83 R N 2.482 122.901 120.500 -0.134 0.000 2.537 83 R HA 0.566 4.906 4.340 -0.000 0.000 0.280 83 R C -0.539 175.544 176.300 -0.361 0.000 1.058 83 R CA 0.859 56.585 56.100 -0.624 0.000 1.057 83 R CB 0.868 31.021 30.300 -0.246 0.000 0.973 83 R HN 0.682 nan 8.270 nan 0.000 0.438 84 L N 2.648 123.608 121.223 -0.438 0.000 2.224 84 L HA 0.399 4.739 4.340 -0.000 0.000 0.243 84 L C -1.180 175.620 176.870 -0.116 0.000 0.669 84 L CA 0.856 55.589 54.840 -0.179 0.000 1.223 84 L CB -0.554 41.447 42.059 -0.097 0.000 1.638 84 L HN 0.735 nan 8.230 nan 0.000 0.364 85 A N -0.284 122.505 122.820 -0.051 0.000 2.370 85 A HA 0.369 4.689 4.320 -0.000 0.000 0.219 85 A C -0.289 177.303 177.584 0.013 0.000 2.776 85 A CA 0.100 52.141 52.037 0.007 0.000 1.633 85 A CB -0.731 18.272 19.000 0.004 0.000 0.390 85 A HN 0.402 nan 8.150 nan 0.000 0.611 86 E N 0.771 120.977 120.200 0.010 0.000 2.459 86 E HA 0.392 4.742 4.350 -0.000 0.000 0.264 86 E C 1.326 177.932 176.600 0.010 0.000 1.055 86 E CA 1.399 57.806 56.400 0.010 0.000 0.957 86 E CB 0.440 30.152 29.700 0.020 0.000 0.952 86 E HN 0.629 nan 8.360 nan 0.000 0.448 87 G N 2.159 110.958 108.800 -0.001 0.000 2.680 87 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.274 87 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.274 87 G C -0.341 174.541 174.900 -0.029 0.000 1.292 87 G CA -0.100 44.995 45.100 -0.009 0.000 1.007 87 G HN 0.618 nan 8.290 nan 0.000 0.578 88 E N -0.421 119.755 120.200 -0.039 0.000 2.651 88 E HA 0.237 4.587 4.350 -0.000 0.000 0.208 88 E C 0.363 176.878 176.600 -0.142 0.000 0.997 88 E CA -0.208 56.141 56.400 -0.085 0.000 1.020 88 E CB 0.580 30.264 29.700 -0.027 0.000 1.052 88 E HN 0.557 nan 8.360 nan 0.000 0.465 89 E N -0.124 120.017 120.200 -0.098 0.000 3.368 89 E HA 0.293 4.643 4.350 -0.000 0.000 0.320 89 E C -0.160 176.300 176.600 -0.233 0.000 1.507 89 E CA 0.272 56.655 56.400 -0.028 0.000 1.600 89 E CB 0.248 29.957 29.700 0.014 0.000 1.117 89 E HN 0.056 nan 8.360 nan 0.000 0.726 90 F N -2.191 117.750 119.950 -0.016 0.000 4.061 90 F HA 0.176 4.703 4.527 -0.000 0.000 0.317 90 F C 0.306 176.113 175.800 0.012 0.000 1.288 90 F CA -0.420 57.584 58.000 0.007 0.000 0.922 90 F CB 0.016 38.990 39.000 -0.043 0.000 1.794 90 F HN 0.281 nan 8.300 nan 0.000 0.495 91 T N 1.055 115.764 114.554 0.259 0.000 4.320 91 T HA 0.535 4.885 4.350 -0.000 0.000 0.221 91 T C -0.470 174.288 174.700 0.096 0.000 0.896 91 T CA 0.117 62.307 62.100 0.150 0.000 0.928 91 T CB -1.848 67.115 68.868 0.158 0.000 1.369 91 T HN 0.586 nan 8.240 nan 0.000 0.836 92 V N -4.325 115.643 119.914 0.090 0.000 3.230 92 V HA 0.879 4.999 4.120 -0.000 0.000 0.302 92 V C 0.786 176.906 176.094 0.044 0.000 1.421 92 V CA -0.856 61.474 62.300 0.051 0.000 1.065 92 V CB 0.714 32.557 31.823 0.032 0.000 1.097 92 V HN 0.598 nan 8.190 nan 0.000 0.460 93 G N 1.491 110.307 108.800 0.026 0.000 2.421 93 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.300 93 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.300 93 G C 0.291 175.201 174.900 0.016 0.000 0.974 93 G CA 1.031 46.142 45.100 0.018 0.000 1.062 93 G HN 1.513 nan 8.290 nan 0.000 0.514 94 Q N -0.413 119.398 119.800 0.019 0.000 2.394 94 Q HA 0.388 4.728 4.340 -0.000 0.000 0.303 94 Q C 1.006 177.012 176.000 0.010 0.000 1.117 94 Q CA 0.484 56.299 55.803 0.019 0.000 0.966 94 Q CB 0.538 29.288 28.738 0.019 0.000 1.275 94 Q HN 0.253 nan 8.270 nan 0.000 0.429 95 S N 0.977 116.683 115.700 0.011 0.000 2.078 95 S HA 0.440 4.910 4.470 -0.000 0.000 0.194 95 S C 0.354 174.953 174.600 -0.002 0.000 1.346 95 S CA -0.152 58.049 58.200 0.002 0.000 1.309 95 S CB 0.124 63.327 63.200 0.006 0.000 0.721 95 S HN 0.598 nan 8.310 nan 0.000 0.396 96 I N -0.645 119.923 120.570 -0.004 0.000 2.842 96 I HA 0.210 4.380 4.170 -0.000 0.000 0.297 96 I C 0.477 176.606 176.117 0.019 0.000 1.380 96 I CA -0.253 61.045 61.300 -0.003 0.000 1.018 96 I CB 2.066 40.047 38.000 -0.031 0.000 1.311 96 I HN 0.443 nan 8.210 nan 0.000 0.439 97 S N 2.452 118.175 115.700 0.039 0.000 2.515 97 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 97 S C 0.696 175.384 174.600 0.147 0.000 0.987 97 S CA 0.509 58.756 58.200 0.079 0.000 0.936 97 S CB -0.018 63.220 63.200 0.064 0.000 0.766 97 S HN 0.404 nan 8.310 nan 0.000 0.528 98 V N 2.719 122.675 119.914 0.070 0.000 2.370 98 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 98 V C 0.141 176.036 176.094 -0.332 0.000 1.280 98 V CA -0.634 61.674 62.300 0.013 0.000 1.392 98 V CB -0.001 31.812 31.823 -0.018 0.000 1.464 98 V HN 0.308 nan 8.190 nan 0.000 0.525 99 E N 1.827 121.813 120.200 -0.356 0.000 2.428 99 E HA 0.057 4.407 4.350 -0.000 0.000 0.257 99 E C 0.055 176.002 176.600 -1.088 0.000 1.197 99 E CA -0.237 55.883 56.400 -0.466 0.000 0.974 99 E CB 0.501 30.152 29.700 -0.082 0.000 0.976 99 E HN 0.366 nan 8.360 nan 0.000 0.463 100 L N 5.319 126.201 121.223 -0.568 0.000 2.433 100 L HA 0.150 4.490 4.340 -0.000 0.000 0.284 100 L C -0.888 175.782 176.870 -0.335 0.000 1.120 100 L CA 0.415 54.972 54.840 -0.472 0.000 0.879 100 L CB -1.153 40.782 42.059 -0.208 0.000 1.232 100 L HN 0.676 nan 8.230 nan 0.000 0.454 101 F N 2.906 122.852 119.950 -0.007 0.000 2.901 101 F HA 0.623 5.150 4.527 -0.000 0.000 0.329 101 F C 0.725 176.521 175.800 -0.006 0.000 1.185 101 F CA -0.439 57.557 58.000 -0.007 0.000 1.114 101 F CB -1.453 37.541 39.000 -0.009 0.000 1.199 101 F HN 0.521 nan 8.300 nan 0.000 0.513 102 A N 1.513 124.450 122.820 0.196 0.000 5.391 102 A HA -0.390 3.930 4.320 -0.000 0.000 0.315 102 A C 0.894 178.628 177.584 0.249 0.000 1.874 102 A CA 2.560 54.692 52.037 0.158 0.000 0.714 102 A CB -1.881 17.179 19.000 0.101 0.000 1.335 102 A HN 0.523 nan 8.150 nan 0.000 0.382 103 D N -2.455 118.035 120.400 0.149 0.000 2.318 103 D HA 0.339 4.979 4.640 -0.000 0.000 0.294 103 D C 0.239 176.565 176.300 0.043 0.000 1.091 103 D CA 0.724 54.785 54.000 0.101 0.000 0.883 103 D CB 0.504 41.343 40.800 0.065 0.000 1.545 103 D HN 1.081 nan 8.370 nan 0.000 0.513 104 V N 0.055 119.995 119.914 0.042 0.000 2.225 104 V HA 0.547 4.667 4.120 -0.000 0.000 0.264 104 V C -0.311 175.794 176.094 0.018 0.000 1.067 104 V CA -0.761 61.548 62.300 0.016 0.000 0.903 104 V CB 0.334 32.165 31.823 0.014 0.000 1.136 104 V HN -0.033 nan 8.190 nan 0.000 0.456 105 K N 2.335 122.739 120.400 0.006 0.000 2.480 105 K HA 0.680 5.000 4.320 -0.000 0.000 0.258 105 K C -1.020 175.563 176.600 -0.028 0.000 0.990 105 K CA -0.872 55.422 56.287 0.012 0.000 0.857 105 K CB 2.203 34.743 32.500 0.066 0.000 1.384 105 K HN 0.475 nan 8.250 nan 0.000 0.446 106 K N 2.345 122.734 120.400 -0.018 0.000 2.265 106 K HA 0.257 4.577 4.320 -0.000 0.000 0.267 106 K C 0.220 176.800 176.600 -0.034 0.000 0.994 106 K CA -0.741 55.525 56.287 -0.035 0.000 0.860 106 K CB 1.261 33.747 32.500 -0.024 0.000 1.099 106 K HN 0.483 nan 8.250 nan 0.000 0.448 107 V N -1.049 118.829 119.914 -0.059 0.000 3.441 107 V HA 0.369 4.489 4.120 -0.000 0.000 0.300 107 V C -0.506 175.565 176.094 -0.037 0.000 1.062 107 V CA -0.407 61.864 62.300 -0.049 0.000 1.064 107 V CB 0.520 32.295 31.823 -0.081 0.000 1.197 107 V HN 0.644 nan 8.190 nan 0.000 0.451 108 D N 0.351 120.732 120.400 -0.032 0.000 2.513 108 D HA 0.423 5.063 4.640 -0.000 0.000 0.295 108 D C -0.393 175.885 176.300 -0.036 0.000 1.202 108 D CA -0.178 53.803 54.000 -0.032 0.000 0.849 108 D CB 0.901 41.684 40.800 -0.028 0.000 1.116 108 D HN 0.563 nan 8.370 nan 0.000 0.502 109 V N 1.052 120.944 119.914 -0.038 0.000 2.644 109 V HA 0.088 4.208 4.120 -0.000 0.000 0.305 109 V C 0.784 176.856 176.094 -0.036 0.000 1.053 109 V CA 0.611 62.888 62.300 -0.038 0.000 1.186 109 V CB 0.556 32.357 31.823 -0.037 0.000 0.895 109 V HN 0.390 nan 8.190 nan 0.000 0.490 110 T N 4.340 118.870 114.554 -0.040 0.000 3.009 110 T HA 0.600 4.950 4.350 -0.000 0.000 0.346 110 T C 0.330 175.008 174.700 -0.037 0.000 1.092 110 T CA -0.025 62.051 62.100 -0.040 0.000 1.080 110 T CB 1.126 69.963 68.868 -0.052 0.000 1.037 110 T HN 1.025 nan 8.240 nan 0.000 0.487 111 G N 1.299 110.082 108.800 -0.029 0.000 3.013 111 G HA2 0.729 4.689 3.960 -0.000 0.000 0.278 111 G HA3 0.729 4.689 3.960 -0.000 0.000 0.278 111 G C -0.418 174.471 174.900 -0.018 0.000 1.353 111 G CA -0.811 44.274 45.100 -0.024 0.000 1.043 111 G HN 0.571 nan 8.290 nan 0.000 0.523 112 T N -1.156 113.390 114.554 -0.013 0.000 2.743 112 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 112 T C 0.720 175.417 174.700 -0.004 0.000 0.972 112 T CA -0.033 62.063 62.100 -0.008 0.000 0.967 112 T CB 0.793 69.658 68.868 -0.006 0.000 0.926 112 T HN 1.073 nan 8.240 nan 0.000 0.459 113 S N 2.990 118.690 115.700 -0.001 0.000 2.549 113 S HA 0.099 4.569 4.470 -0.000 0.000 0.278 113 S C 0.521 175.124 174.600 0.004 0.000 1.344 113 S CA -0.579 57.622 58.200 0.001 0.000 1.025 113 S CB 0.174 63.378 63.200 0.006 0.000 0.851 113 S HN 0.871 nan 8.310 nan 0.000 0.530 114 K N 0.359 120.761 120.400 0.004 0.000 2.181 114 K HA 0.489 4.809 4.320 -0.000 0.000 0.239 114 K C 0.433 177.040 176.600 0.012 0.000 1.073 114 K CA 0.708 56.999 56.287 0.006 0.000 0.839 114 K CB -0.217 32.286 32.500 0.005 0.000 1.116 114 K HN 0.911 nan 8.250 nan 0.000 0.518 115 G N 0.839 109.647 108.800 0.015 0.000 2.723 115 G HA2 0.335 4.295 3.960 -0.000 0.000 0.295 115 G HA3 0.335 4.295 3.960 -0.000 0.000 0.295 115 G C -0.632 174.284 174.900 0.027 0.000 1.464 115 G CA -0.538 44.575 45.100 0.021 0.000 1.012 115 G HN 0.436 nan 8.290 nan 0.000 0.522 116 K N 1.055 121.477 120.400 0.037 0.000 2.121 116 K HA 0.571 4.891 4.320 -0.000 0.000 0.203 116 K C 1.464 178.101 176.600 0.061 0.000 1.041 116 K CA 1.117 57.431 56.287 0.046 0.000 0.969 116 K CB 0.043 32.575 32.500 0.052 0.000 0.799 116 K HN 1.203 nan 8.250 nan 0.000 0.456 117 G N 0.111 108.956 108.800 0.076 0.000 2.396 117 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 117 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 117 G C -1.046 173.960 174.900 0.176 0.000 1.248 117 G CA -0.705 44.455 45.100 0.100 0.000 1.033 117 G HN 0.156 nan 8.290 nan 0.000 0.502 118 F N 1.831 121.794 119.950 0.020 0.000 2.569 118 F HA 0.358 4.885 4.527 -0.000 0.000 0.395 118 F C 0.971 176.787 175.800 0.027 0.000 1.028 118 F CA 0.340 58.354 58.000 0.024 0.000 1.158 118 F CB 0.009 39.021 39.000 0.020 0.000 1.023 118 F HN 0.944 nan 8.300 nan 0.000 0.547 119 A N 5.459 128.555 122.820 0.460 0.000 2.365 119 A HA 0.649 4.969 4.320 -0.000 0.000 0.318 119 A C 0.074 177.773 177.584 0.190 0.000 1.091 119 A CA -0.132 52.033 52.037 0.214 0.000 0.763 119 A CB 1.025 20.118 19.000 0.156 0.000 1.248 119 A HN 0.908 nan 8.150 nan 0.000 0.442 120 G N -0.203 108.640 108.800 0.071 0.000 2.716 120 G HA2 0.323 4.283 3.960 -0.000 0.000 0.251 120 G HA3 0.323 4.283 3.960 -0.000 0.000 0.251 120 G C 1.117 176.090 174.900 0.123 0.000 1.224 120 G CA 0.596 45.733 45.100 0.060 0.000 0.891 120 G HN 1.318 nan 8.290 nan 0.000 0.561 121 T N -1.688 112.939 114.554 0.122 0.000 3.072 121 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 121 T C 2.151 176.958 174.700 0.178 0.000 1.127 121 T CA 1.441 63.636 62.100 0.157 0.000 1.107 121 T CB -0.125 68.823 68.868 0.134 0.000 0.910 121 T HN 0.134 nan 8.240 nan 0.000 0.513 122 V N 0.841 120.840 119.914 0.141 0.000 2.407 122 V HA 0.051 4.171 4.120 -0.000 0.000 0.245 122 V C 2.686 178.848 176.094 0.113 0.000 1.041 122 V CA 1.781 64.166 62.300 0.140 0.000 1.040 122 V CB -0.472 31.429 31.823 0.131 0.000 0.671 122 V HN 0.473 nan 8.190 nan 0.000 0.455 123 K N -0.479 119.979 120.400 0.098 0.000 2.166 123 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 123 K C 2.486 179.140 176.600 0.091 0.000 1.052 123 K CA 0.250 56.579 56.287 0.071 0.000 0.969 123 K CB 0.043 32.578 32.500 0.059 0.000 0.761 123 K HN 0.168 nan 8.250 nan 0.000 0.459 124 R N 0.038 120.625 120.500 0.144 0.000 2.097 124 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 124 R C 0.713 177.171 176.300 0.263 0.000 1.135 124 R CA 1.167 57.382 56.100 0.191 0.000 0.934 124 R CB -0.243 30.187 30.300 0.217 0.000 0.846 124 R HN 0.342 nan 8.270 nan 0.000 0.431 125 W N 0.818 122.162 121.300 0.074 0.000 2.785 125 W HA 0.139 4.799 4.660 -0.000 0.000 0.333 125 W C -0.266 176.298 176.519 0.073 0.000 1.062 125 W CA -0.730 56.662 57.345 0.079 0.000 1.233 125 W CB 0.968 30.499 29.460 0.118 0.000 1.413 125 W HN 0.082 nan 8.180 nan 0.000 0.489 126 N N 2.469 120.948 118.700 -0.369 0.000 2.651 126 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 126 N C -0.080 175.407 175.510 -0.039 0.000 1.149 126 N CA 0.908 53.806 53.050 -0.253 0.000 0.933 126 N CB -0.281 37.924 38.487 -0.470 0.000 0.974 126 N HN 0.087 nan 8.380 nan 0.000 0.448 127 F N 2.625 122.774 119.950 0.333 0.000 2.375 127 F HA 0.409 4.936 4.527 -0.000 0.000 0.362 127 F C 0.845 176.764 175.800 0.199 0.000 1.129 127 F CA -0.676 57.515 58.000 0.319 0.000 1.154 127 F CB 0.115 39.384 39.000 0.448 0.000 1.205 127 F HN 0.003 nan 8.300 nan 0.000 0.513 128 R N 1.959 122.680 120.500 0.369 0.000 3.139 128 R HA 0.433 4.773 4.340 -0.000 0.000 0.287 128 R C -1.141 175.202 176.300 0.072 0.000 0.978 128 R CA -0.037 56.176 56.100 0.188 0.000 0.837 128 R CB 0.842 31.244 30.300 0.170 0.000 1.330 128 R HN 0.519 nan 8.270 nan 0.000 0.527 129 T N -1.228 113.237 114.554 -0.148 0.000 3.120 129 T HA 0.136 4.486 4.350 -0.000 0.000 0.119 129 T C -1.509 172.637 174.700 -0.923 0.000 0.788 129 T CA 1.269 62.997 62.100 -0.620 0.000 0.667 129 T CB -0.729 68.011 68.868 -0.213 0.000 1.426 129 T HN 0.993 nan 8.240 nan 0.000 0.242 130 Q N 1.791 121.343 119.800 -0.414 0.000 3.182 130 Q HA 0.007 4.347 4.340 -0.000 0.000 0.046 130 Q C -0.963 174.952 176.000 -0.141 0.000 1.680 130 Q CA 0.968 56.641 55.803 -0.216 0.000 0.262 130 Q CB -0.409 28.235 28.738 -0.156 0.000 0.583 130 Q HN 0.882 nan 8.270 nan 0.000 0.322 131 D N 1.441 121.833 120.400 -0.014 0.000 2.403 131 D HA 0.590 5.230 4.640 -0.000 0.000 0.278 131 D C 0.069 176.419 176.300 0.083 0.000 1.230 131 D CA 0.152 54.187 54.000 0.058 0.000 1.062 131 D CB 0.503 41.332 40.800 0.048 0.000 1.119 131 D HN 0.822 nan 8.370 nan 0.000 0.557 132 A N -1.294 121.573 122.820 0.077 0.000 2.573 132 A HA 0.238 4.558 4.320 -0.000 0.000 0.269 132 A C 0.871 178.486 177.584 0.051 0.000 0.901 132 A CA -0.255 51.820 52.037 0.064 0.000 1.066 132 A CB 0.016 19.052 19.000 0.061 0.000 1.221 132 A HN 0.504 nan 8.150 nan 0.000 0.483 133 T N -0.589 114.006 114.554 0.068 0.000 3.054 133 T HA 0.156 4.506 4.350 -0.000 0.000 0.259 133 T C 0.464 175.248 174.700 0.140 0.000 1.092 133 T CA 1.071 63.220 62.100 0.082 0.000 1.121 133 T CB -0.136 68.780 68.868 0.079 0.000 0.912 133 T HN 0.673 nan 8.240 nan 0.000 0.489 134 H N -2.152 116.927 119.070 0.014 0.000 2.894 134 H HA 0.365 4.921 4.556 -0.000 0.000 0.282 134 H C -0.117 175.217 175.328 0.010 0.000 1.448 134 H CA 0.253 56.307 56.048 0.011 0.000 1.158 134 H CB 0.928 30.694 29.762 0.008 0.000 1.818 134 H HN 0.254 nan 8.280 nan 0.000 0.493 135 G N 2.465 111.387 108.800 0.204 0.000 2.374 135 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.289 135 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.289 135 G C 0.651 175.576 174.900 0.043 0.000 1.004 135 G CA 0.776 45.971 45.100 0.158 0.000 1.292 135 G HN 0.642 nan 8.290 nan 0.000 0.502 136 N N 0.378 119.066 118.700 -0.019 0.000 2.381 136 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 136 N C 2.572 178.084 175.510 0.004 0.000 1.025 136 N CA 1.688 54.730 53.050 -0.013 0.000 0.888 136 N CB -0.044 38.419 38.487 -0.041 0.000 0.965 136 N HN 0.765 nan 8.380 nan 0.000 0.438 137 S N 0.173 115.878 115.700 0.008 0.000 2.365 137 S HA -0.220 4.250 4.470 -0.000 0.000 0.221 137 S C 1.290 175.899 174.600 0.014 0.000 1.037 137 S CA 0.805 59.012 58.200 0.010 0.000 1.060 137 S CB -0.709 62.499 63.200 0.015 0.000 0.974 137 S HN 0.334 nan 8.310 nan 0.000 0.427 138 L N 2.350 123.585 121.223 0.021 0.000 2.648 138 L HA 0.419 4.759 4.340 -0.000 0.000 0.238 138 L C 0.450 177.336 176.870 0.026 0.000 1.316 138 L CA -0.089 54.762 54.840 0.019 0.000 1.241 138 L CB -0.290 41.778 42.059 0.016 0.000 1.499 138 L HN 0.219 nan 8.230 nan 0.000 0.411 139 S N -0.141 115.580 115.700 0.034 0.000 2.650 139 S HA -0.074 4.396 4.470 -0.000 0.000 0.251 139 S C 0.641 175.292 174.600 0.085 0.000 1.325 139 S CA -0.341 57.893 58.200 0.057 0.000 0.967 139 S CB 0.157 63.390 63.200 0.055 0.000 1.000 139 S HN 0.606 nan 8.310 nan 0.000 0.584 140 H N 2.129 121.208 119.070 0.016 0.000 4.802 140 H HA 0.080 4.636 4.556 -0.000 0.000 0.176 140 H C 0.761 176.102 175.328 0.022 0.000 1.170 140 H CA 0.741 56.802 56.048 0.022 0.000 1.431 140 H CB -0.595 29.178 29.762 0.019 0.000 1.667 140 H HN 0.341 nan 8.280 nan 0.000 0.880 141 R N 0.502 121.074 120.500 0.120 0.000 5.615 141 R HA 0.006 4.346 4.340 -0.000 0.000 0.087 141 R C 0.142 176.472 176.300 0.050 0.000 0.786 141 R CA 0.482 56.648 56.100 0.109 0.000 0.846 141 R CB -0.232 30.117 30.300 0.082 0.000 1.105 141 R HN 0.129 nan 8.270 nan 0.000 0.383 142 V N 5.092 125.025 119.914 0.032 0.000 2.726 142 V HA 0.026 4.146 4.120 -0.000 0.000 0.304 142 V C -1.495 174.607 176.094 0.014 0.000 1.115 142 V CA -0.539 61.772 62.300 0.019 0.000 1.264 142 V CB -0.687 31.142 31.823 0.010 0.000 0.867 142 V HN 0.347 nan 8.190 nan 0.000 0.498 143 P HA 0.285 nan 4.420 nan 0.000 0.307 143 P C 0.641 177.939 177.300 -0.004 0.000 1.306 143 P CA 0.045 63.151 63.100 0.010 0.000 0.742 143 P CB 0.915 32.627 31.700 0.020 0.000 1.349 144 G N -2.034 106.758 108.800 -0.014 0.000 3.575 144 G HA2 0.250 4.210 3.960 -0.000 0.000 0.273 144 G HA3 0.250 4.210 3.960 -0.000 0.000 0.273 144 G C 0.374 175.258 174.900 -0.027 0.000 1.053 144 G CA 0.427 45.514 45.100 -0.021 0.000 0.803 144 G HN 0.755 nan 8.290 nan 0.000 0.528 145 S N -1.087 114.598 115.700 -0.025 0.000 3.175 145 S HA -0.273 4.197 4.470 -0.000 0.000 0.637 145 S C 0.318 174.889 174.600 -0.049 0.000 2.824 145 S CA 0.296 58.476 58.200 -0.033 0.000 3.014 145 S CB -0.715 62.465 63.200 -0.034 0.000 0.331 145 S HN 0.482 nan 8.310 nan 0.000 1.796 146 I N 2.960 123.490 120.570 -0.067 0.000 2.618 146 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 146 I C 1.602 177.669 176.117 -0.082 0.000 1.146 146 I CA 1.226 62.473 61.300 -0.088 0.000 1.425 146 I CB -0.114 37.789 38.000 -0.161 0.000 1.383 146 I HN 0.738 nan 8.210 nan 0.000 0.562 147 G N 4.044 112.811 108.800 -0.056 0.000 2.679 147 G HA2 0.239 4.199 3.960 -0.000 0.000 0.158 147 G HA3 0.239 4.199 3.960 -0.000 0.000 0.158 147 G C -0.131 174.737 174.900 -0.053 0.000 1.702 147 G CA 0.036 45.112 45.100 -0.040 0.000 1.041 147 G HN 0.612 nan 8.290 nan 0.000 0.507 148 Q N -2.017 117.771 119.800 -0.020 0.000 0.407 148 Q HA -0.179 4.161 4.340 -0.000 0.000 0.313 148 Q C 0.087 176.067 176.000 -0.033 0.000 1.086 148 Q CA 1.170 56.962 55.803 -0.018 0.000 0.270 148 Q CB -1.096 27.607 28.738 -0.057 0.000 5.580 148 Q HN 0.714 nan 8.270 nan 0.000 0.313 149 N N -1.223 117.460 118.700 -0.028 0.000 2.552 149 N HA -0.006 4.734 4.740 -0.000 0.000 0.208 149 N C 0.998 176.492 175.510 -0.027 0.000 1.743 149 N CA 0.560 53.594 53.050 -0.028 0.000 1.416 149 N CB -0.582 37.895 38.487 -0.016 0.000 0.846 149 N HN 0.393 nan 8.380 nan 0.000 0.860 150 Q N 1.276 121.067 119.800 -0.015 0.000 2.197 150 Q HA -0.095 4.245 4.340 -0.000 0.000 0.211 150 Q C 0.220 176.212 176.000 -0.013 0.000 0.993 150 Q CA 1.768 57.564 55.803 -0.012 0.000 0.883 150 Q CB -1.126 27.610 28.738 -0.004 0.000 0.916 150 Q HN 0.524 nan 8.270 nan 0.000 0.418 151 T N 0.427 114.976 114.554 -0.009 0.000 2.736 151 T HA 0.048 4.398 4.350 -0.000 0.000 0.275 151 T C -1.812 172.863 174.700 -0.041 0.000 0.962 151 T CA -0.942 61.155 62.100 -0.005 0.000 1.214 151 T CB 0.343 69.225 68.868 0.023 0.000 0.904 151 T HN 0.192 nan 8.240 nan 0.000 0.529 152 P HA -0.161 nan 4.420 nan 0.000 0.224 152 P C 0.822 178.070 177.300 -0.086 0.000 1.154 152 P CA 2.062 65.133 63.100 -0.048 0.000 0.847 152 P CB -0.458 31.223 31.700 -0.031 0.000 0.769 153 G N -1.644 107.071 108.800 -0.141 0.000 2.600 153 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.251 153 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.251 153 G C 0.565 175.306 174.900 -0.265 0.000 1.142 153 G CA -0.249 44.712 45.100 -0.232 0.000 0.994 153 G HN 0.120 nan 8.290 nan 0.000 0.511 154 K N 0.056 120.268 120.400 -0.313 0.000 2.585 154 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 154 K C 2.317 178.737 176.600 -0.300 0.000 1.037 154 K CA 0.720 56.884 56.287 -0.204 0.000 0.964 154 K CB -0.115 32.372 32.500 -0.022 0.000 0.787 154 K HN 1.213 nan 8.250 nan 0.000 0.488 155 V N -0.395 119.190 119.914 -0.548 0.000 1.115 155 V HA -0.329 3.791 4.120 -0.000 0.000 0.037 155 V C -0.144 175.757 176.094 -0.322 0.000 2.140 155 V CA 1.802 63.844 62.300 -0.430 0.000 3.046 155 V CB -1.577 30.137 31.823 -0.181 0.000 1.438 155 V HN 0.389 nan 8.190 nan 0.000 0.999 156 F N -0.179 119.754 119.950 -0.029 0.000 2.448 156 F HA -0.154 4.373 4.527 -0.000 0.000 0.366 156 F C 0.917 176.694 175.800 -0.038 0.000 1.110 156 F CA 0.834 58.813 58.000 -0.034 0.000 1.228 156 F CB -1.823 37.153 39.000 -0.040 0.000 1.732 156 F HN 0.726 nan 8.300 nan 0.000 0.795 157 K N 0.318 120.791 120.400 0.122 0.000 2.189 157 K HA 0.179 4.499 4.320 -0.000 0.000 0.242 157 K C 1.003 177.625 176.600 0.037 0.000 1.381 157 K CA 0.912 57.231 56.287 0.053 0.000 1.357 157 K CB -0.749 31.774 32.500 0.039 0.000 0.735 157 K HN 0.937 nan 8.250 nan 0.000 0.517 158 G N 0.982 109.793 108.800 0.019 0.000 2.570 158 G HA2 0.060 4.020 3.960 -0.000 0.000 0.072 158 G HA3 0.060 4.020 3.960 -0.000 0.000 0.072 158 G C -0.507 174.368 174.900 -0.042 0.000 1.030 158 G CA -0.072 45.019 45.100 -0.015 0.000 1.277 158 G HN 0.429 nan 8.290 nan 0.000 0.559 159 K N -1.239 119.116 120.400 -0.075 0.000 6.395 159 K HA -0.346 3.974 4.320 -0.000 0.000 0.314 159 K C 0.896 177.405 176.600 -0.152 0.000 0.630 159 K CA 2.421 58.640 56.287 -0.114 0.000 1.058 159 K CB -0.956 31.506 32.500 -0.062 0.000 0.792 159 K HN 0.786 nan 8.250 nan 0.000 0.909 160 K N -0.137 120.222 120.400 -0.067 0.000 2.908 160 K HA 0.244 4.564 4.320 -0.000 0.000 0.111 160 K C -0.713 175.919 176.600 0.053 0.000 1.121 160 K CA 0.257 56.535 56.287 -0.015 0.000 1.042 160 K CB -0.047 32.446 32.500 -0.011 0.000 0.983 160 K HN 0.301 nan 8.250 nan 0.000 0.347 161 M N 1.959 121.583 119.600 0.040 0.000 2.209 161 M HA -0.057 4.423 4.480 -0.000 0.000 0.361 161 M C 0.540 176.918 176.300 0.131 0.000 1.211 161 M CA 0.972 56.315 55.300 0.073 0.000 0.899 161 M CB 0.225 32.857 32.600 0.053 0.000 1.817 161 M HN 0.401 nan 8.290 nan 0.000 0.476 162 A N 3.562 126.495 122.820 0.188 0.000 2.600 162 A HA 0.368 4.688 4.320 -0.000 0.000 0.244 162 A C 0.607 178.471 177.584 0.467 0.000 1.016 162 A CA 0.843 53.077 52.037 0.328 0.000 0.778 162 A CB -0.590 18.587 19.000 0.295 0.000 0.920 162 A HN 0.990 nan 8.150 nan 0.000 0.513 163 G N 1.482 110.492 108.800 0.351 0.000 2.692 163 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 163 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 163 G C -0.991 173.957 174.900 0.080 0.000 1.423 163 G CA -0.828 44.276 45.100 0.006 0.000 0.843 163 G HN 0.824 nan 8.290 nan 0.000 0.486 164 Q N 1.159 120.885 119.800 -0.123 0.000 2.289 164 Q HA 0.070 4.410 4.340 -0.000 0.000 0.273 164 Q C 1.143 177.171 176.000 0.047 0.000 1.029 164 Q CA -0.352 55.461 55.803 0.015 0.000 0.896 164 Q CB 1.219 29.921 28.738 -0.060 0.000 1.182 164 Q HN 0.427 nan 8.270 nan 0.000 0.385 165 M N 1.308 120.958 119.600 0.084 0.000 2.337 165 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 165 M C 1.015 177.342 176.300 0.046 0.000 1.067 165 M CA 1.540 56.882 55.300 0.071 0.000 1.074 165 M CB -1.513 31.129 32.600 0.069 0.000 1.395 165 M HN 1.018 nan 8.290 nan 0.000 0.431 166 G N 1.871 110.690 108.800 0.031 0.000 2.806 166 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 166 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 166 G C 0.078 174.990 174.900 0.020 0.000 1.387 166 G CA 0.114 45.226 45.100 0.019 0.000 0.884 166 G HN 0.658 nan 8.290 nan 0.000 0.560 167 N N -0.472 118.237 118.700 0.014 0.000 2.381 167 N HA 0.080 4.820 4.740 -0.000 0.000 0.257 167 N C 0.526 176.041 175.510 0.008 0.000 1.409 167 N CA 0.587 53.644 53.050 0.012 0.000 0.836 167 N CB 0.285 38.778 38.487 0.010 0.000 1.384 167 N HN 0.980 nan 8.380 nan 0.000 0.490 168 E N 1.555 121.761 120.200 0.010 0.000 2.494 168 E HA -0.028 4.322 4.350 -0.000 0.000 0.262 168 E C 0.048 176.650 176.600 0.004 0.000 1.294 168 E CA 0.146 56.550 56.400 0.008 0.000 1.062 168 E CB 0.897 30.604 29.700 0.012 0.000 0.982 168 E HN 0.183 nan 8.360 nan 0.000 0.495 169 R N -1.039 119.461 120.500 0.001 0.000 2.919 169 R HA 0.241 4.581 4.340 -0.000 0.000 0.284 169 R C 0.876 177.175 176.300 -0.002 0.000 1.104 169 R CA 0.090 56.187 56.100 -0.006 0.000 1.207 169 R CB 0.264 30.558 30.300 -0.011 0.000 1.162 169 R HN 0.441 nan 8.270 nan 0.000 0.561 170 V N -1.706 118.203 119.914 -0.008 0.000 4.060 170 V HA -0.012 4.108 4.120 -0.000 0.000 0.170 170 V C -0.358 175.729 176.094 -0.010 0.000 1.358 170 V CA 0.239 62.536 62.300 -0.005 0.000 1.213 170 V CB 0.416 32.235 31.823 -0.007 0.000 1.269 170 V HN 0.973 nan 8.190 nan 0.000 0.591 171 T N 1.209 115.752 114.554 -0.018 0.000 2.626 171 T HA -0.138 4.212 4.350 -0.000 0.000 0.494 171 T C 0.740 175.429 174.700 -0.019 0.000 0.803 171 T CA 0.474 62.561 62.100 -0.023 0.000 2.618 171 T CB -0.971 67.882 68.868 -0.024 0.000 1.693 171 T HN 0.253 nan 8.240 nan 0.000 0.539 172 V N 1.849 121.750 119.914 -0.021 0.000 2.343 172 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 172 V C 1.325 177.408 176.094 -0.019 0.000 1.051 172 V CA 2.057 64.345 62.300 -0.020 0.000 1.036 172 V CB -0.596 31.213 31.823 -0.023 0.000 0.654 172 V HN 1.104 nan 8.190 nan 0.000 0.451 173 Q N -0.017 119.770 119.800 -0.022 0.000 3.227 173 Q HA -0.237 4.103 4.340 -0.000 0.000 0.026 173 Q C 0.067 176.055 176.000 -0.020 0.000 1.706 173 Q CA 0.486 56.277 55.803 -0.020 0.000 0.243 173 Q CB -0.477 28.251 28.738 -0.016 0.000 0.584 173 Q HN 0.897 nan 8.270 nan 0.000 0.322 174 S N 2.122 117.809 115.700 -0.020 0.000 3.416 174 S HA -0.110 4.360 4.470 -0.000 0.000 0.534 174 S C -1.171 173.414 174.600 -0.026 0.000 0.664 174 S CA 0.916 59.104 58.200 -0.020 0.000 1.377 174 S CB -0.609 62.582 63.200 -0.016 0.000 1.037 174 S HN 0.624 nan 8.310 nan 0.000 0.845 175 L N 6.203 127.406 121.223 -0.033 0.000 2.617 175 L HA 0.336 4.676 4.340 -0.000 0.000 0.259 175 L C -0.304 176.535 176.870 -0.052 0.000 0.995 175 L CA -0.504 54.312 54.840 -0.040 0.000 0.899 175 L CB 1.677 43.710 42.059 -0.044 0.000 1.181 175 L HN 0.677 nan 8.230 nan 0.000 0.437 176 D N 1.893 122.266 120.400 -0.045 0.000 2.520 176 D HA -0.003 4.637 4.640 -0.000 0.000 0.243 176 D C 0.449 176.705 176.300 -0.075 0.000 1.160 176 D CA -0.085 53.883 54.000 -0.053 0.000 0.877 176 D CB 2.047 42.825 40.800 -0.037 0.000 1.150 176 D HN 0.214 nan 8.370 nan 0.000 0.494 177 V N 3.100 122.946 119.914 -0.113 0.000 2.583 177 V HA 0.024 4.144 4.120 -0.000 0.000 0.287 177 V C 1.224 177.247 176.094 -0.119 0.000 1.051 177 V CA -0.182 62.027 62.300 -0.151 0.000 1.010 177 V CB 1.330 32.986 31.823 -0.278 0.000 0.988 177 V HN 0.544 nan 8.190 nan 0.000 0.478 178 V N 4.629 124.484 119.914 -0.098 0.000 2.672 178 V HA 0.502 4.622 4.120 -0.000 0.000 0.242 178 V C 0.949 177.001 176.094 -0.069 0.000 1.059 178 V CA 0.270 62.530 62.300 -0.068 0.000 1.081 178 V CB -0.388 31.407 31.823 -0.047 0.000 0.752 178 V HN 0.828 nan 8.190 nan 0.000 0.472 179 R N -0.479 119.971 120.500 -0.084 0.000 2.836 179 R HA 0.659 4.999 4.340 -0.000 0.000 0.269 179 R C 0.026 176.276 176.300 -0.084 0.000 1.010 179 R CA 0.325 56.385 56.100 -0.068 0.000 0.930 179 R CB 2.356 32.625 30.300 -0.052 0.000 1.218 179 R HN 0.175 nan 8.270 nan 0.000 0.473 180 V N -3.393 116.496 119.914 -0.041 0.000 3.177 180 V HA 0.229 4.349 4.120 -0.000 0.000 0.219 180 V C 0.274 176.379 176.094 0.018 0.000 1.344 180 V CA 0.559 62.852 62.300 -0.011 0.000 1.324 180 V CB -0.080 31.787 31.823 0.073 0.000 1.165 180 V HN 0.832 nan 8.190 nan 0.000 0.510 181 D N 1.035 121.449 120.400 0.024 0.000 3.515 181 D HA -0.163 4.477 4.640 -0.000 0.000 0.247 181 D C 1.149 177.469 176.300 0.032 0.000 1.084 181 D CA 0.843 54.854 54.000 0.018 0.000 1.030 181 D CB -0.759 40.042 40.800 0.001 0.000 0.946 181 D HN 0.945 nan 8.370 nan 0.000 0.420 182 A N 2.977 125.823 122.820 0.043 0.000 1.958 182 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 182 A C 1.457 179.057 177.584 0.026 0.000 1.178 182 A CA 1.491 53.553 52.037 0.043 0.000 0.642 182 A CB 0.067 19.088 19.000 0.035 0.000 0.816 182 A HN 0.401 nan 8.150 nan 0.000 0.453 183 E N -1.629 118.581 120.200 0.017 0.000 2.598 183 E HA 0.291 4.641 4.350 -0.000 0.000 0.233 183 E C 0.331 176.936 176.600 0.008 0.000 1.173 183 E CA -0.082 56.325 56.400 0.011 0.000 1.473 183 E CB 0.640 30.344 29.700 0.007 0.000 1.398 183 E HN 0.462 nan 8.360 nan 0.000 0.431 184 R N 0.797 121.304 120.500 0.010 0.000 2.289 184 R HA -0.029 4.311 4.340 -0.000 0.000 0.176 184 R C -1.040 175.265 176.300 0.008 0.000 0.625 184 R CA 0.010 56.114 56.100 0.006 0.000 0.896 184 R CB -0.703 29.597 30.300 0.000 0.000 1.430 184 R HN 0.134 nan 8.270 nan 0.000 0.473 185 N N 1.807 120.516 118.700 0.016 0.000 2.631 185 N HA -0.230 4.510 4.740 -0.000 0.000 0.303 185 N C -0.174 175.341 175.510 0.009 0.000 1.241 185 N CA 1.146 54.208 53.050 0.020 0.000 0.725 185 N CB -0.484 38.015 38.487 0.021 0.000 0.989 185 N HN 0.207 nan 8.380 nan 0.000 0.548 186 L N 1.501 122.727 121.223 0.004 0.000 2.658 186 L HA 0.393 4.733 4.340 -0.000 0.000 0.201 186 L C 0.900 177.757 176.870 -0.021 0.000 1.050 186 L CA 0.130 54.965 54.840 -0.010 0.000 0.893 186 L CB -0.126 41.924 42.059 -0.015 0.000 1.503 186 L HN 0.633 nan 8.230 nan 0.000 0.485 187 L N 2.119 123.324 121.223 -0.029 0.000 3.086 187 L HA -0.201 4.139 4.340 -0.000 0.000 0.560 187 L C -1.657 175.169 176.870 -0.073 0.000 1.001 187 L CA -0.348 54.452 54.840 -0.067 0.000 1.293 187 L CB -0.093 41.923 42.059 -0.071 0.000 1.368 187 L HN 0.002 nan 8.230 nan 0.000 0.663 188 L N 6.348 127.522 121.223 -0.081 0.000 2.289 188 L HA 0.624 4.964 4.340 -0.000 0.000 0.285 188 L C 0.554 177.373 176.870 -0.084 0.000 1.049 188 L CA -0.058 54.740 54.840 -0.069 0.000 0.804 188 L CB 1.479 43.504 42.059 -0.056 0.000 1.195 188 L HN 0.343 nan 8.230 nan 0.000 0.428 189 V N 1.703 121.575 119.914 -0.071 0.000 3.488 189 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 189 V C 0.171 176.233 176.094 -0.053 0.000 1.163 189 V CA -1.106 61.151 62.300 -0.071 0.000 0.971 189 V CB 1.166 32.950 31.823 -0.065 0.000 1.245 189 V HN 0.665 nan 8.190 nan 0.000 0.456 190 K N 0.466 120.838 120.400 -0.047 0.000 2.499 190 K HA 0.502 4.822 4.320 -0.000 0.000 0.215 190 K C 0.326 176.907 176.600 -0.031 0.000 1.041 190 K CA 0.565 56.831 56.287 -0.036 0.000 1.031 190 K CB 0.051 32.531 32.500 -0.034 0.000 1.479 190 K HN 1.098 nan 8.250 nan 0.000 0.518 191 G N 2.450 111.233 108.800 -0.029 0.000 2.641 191 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.254 191 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.254 191 G C 0.366 175.250 174.900 -0.027 0.000 1.315 191 G CA -0.194 44.891 45.100 -0.026 0.000 0.907 191 G HN 1.374 nan 8.290 nan 0.000 0.572 192 A N -2.493 120.312 122.820 -0.025 0.000 5.135 192 A HA 0.325 4.645 4.320 -0.000 0.000 0.292 192 A C 2.294 179.864 177.584 -0.023 0.000 2.079 192 A CA 3.144 55.167 52.037 -0.024 0.000 0.716 192 A CB -2.205 16.779 19.000 -0.026 0.000 1.208 192 A HN 3.556 nan 8.150 nan 0.000 0.351 193 V N -4.785 115.114 119.914 -0.025 0.000 4.079 193 V HA 0.088 4.208 4.120 -0.000 0.000 0.492 193 V C -1.574 174.508 176.094 -0.020 0.000 0.683 193 V CA 0.673 62.958 62.300 -0.024 0.000 1.948 193 V CB -2.233 29.575 31.823 -0.026 0.000 2.331 193 V HN 1.503 nan 8.190 nan 0.000 0.505 194 P HA 0.670 nan 4.420 nan 0.000 0.272 194 P C 0.816 178.108 177.300 -0.013 0.000 1.240 194 P CA 1.634 64.725 63.100 -0.014 0.000 0.791 194 P CB 1.057 32.749 31.700 -0.013 0.000 0.978 195 G N -0.661 108.133 108.800 -0.009 0.000 2.728 195 G HA2 0.311 4.270 3.960 -0.000 0.000 0.294 195 G HA3 0.311 4.270 3.960 -0.000 0.000 0.294 195 G C -0.897 173.998 174.900 -0.008 0.000 1.342 195 G CA -0.331 44.764 45.100 -0.008 0.000 0.866 195 G HN 0.707 nan 8.290 nan 0.000 0.534 196 A N -2.426 120.390 122.820 -0.007 0.000 2.507 196 A HA 1.051 5.371 4.320 -0.000 0.000 0.284 196 A C 1.561 179.141 177.584 -0.006 0.000 1.281 196 A CA 1.250 53.283 52.037 -0.006 0.000 0.744 196 A CB 0.613 19.610 19.000 -0.004 0.000 1.332 196 A HN 2.912 nan 8.150 nan 0.000 0.454 197 T N -1.074 113.477 114.554 -0.006 0.000 12.137 197 T HA -0.293 4.057 4.350 -0.000 0.000 0.392 197 T C 0.933 175.629 174.700 -0.007 0.000 1.476 197 T CA 3.612 65.709 62.100 -0.006 0.000 2.238 197 T CB -1.361 67.505 68.868 -0.004 0.000 2.663 197 T HN 2.560 nan 8.240 nan 0.000 0.680 198 G N 1.428 110.225 108.800 -0.006 0.000 3.446 198 G HA2 0.546 4.506 3.960 -0.000 0.000 0.314 198 G HA3 0.546 4.506 3.960 -0.000 0.000 0.314 198 G C -0.590 174.307 174.900 -0.006 0.000 1.539 198 G CA 0.435 45.532 45.100 -0.006 0.000 0.848 198 G HN 0.689 nan 8.290 nan 0.000 0.488 199 S N 0.426 116.121 115.700 -0.008 0.000 2.652 199 S HA 0.259 4.729 4.470 -0.000 0.000 0.270 199 S C 0.989 175.582 174.600 -0.011 0.000 1.243 199 S CA -0.524 57.671 58.200 -0.009 0.000 0.999 199 S CB 1.573 64.767 63.200 -0.010 0.000 0.973 199 S HN 0.460 nan 8.310 nan 0.000 0.544 200 D N 0.128 120.521 120.400 -0.012 0.000 2.106 200 D HA -0.019 4.621 4.640 -0.000 0.000 0.191 200 D C 0.422 176.709 176.300 -0.022 0.000 0.997 200 D CA 1.046 55.036 54.000 -0.016 0.000 0.834 200 D CB -0.445 40.344 40.800 -0.019 0.000 0.956 200 D HN 0.287 nan 8.370 nan 0.000 0.448 201 L N -2.586 118.622 121.223 -0.026 0.000 0.598 201 L HA -0.278 4.062 4.340 -0.000 0.000 0.356 201 L C 0.705 177.550 176.870 -0.041 0.000 1.008 201 L CA 0.499 55.320 54.840 -0.031 0.000 1.223 201 L CB -0.554 41.489 42.059 -0.027 0.000 0.045 201 L HN 0.032 nan 8.230 nan 0.000 0.093 202 I N -1.780 118.763 120.570 -0.046 0.000 4.317 202 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 202 I C 0.116 176.205 176.117 -0.045 0.000 1.164 202 I CA 1.132 62.397 61.300 -0.058 0.000 1.312 202 I CB 0.688 38.639 38.000 -0.080 0.000 1.569 202 I HN 0.361 nan 8.210 nan 0.000 0.450 203 V N 3.539 123.428 119.914 -0.040 0.000 5.842 203 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 203 V C 0.608 176.689 176.094 -0.022 0.000 0.667 203 V CA 0.385 62.666 62.300 -0.032 0.000 0.844 203 V CB -1.977 29.830 31.823 -0.027 0.000 0.924 203 V HN 0.260 nan 8.190 nan 0.000 0.443 204 K N 4.802 125.185 120.400 -0.029 0.000 2.233 204 K HA 0.331 4.651 4.320 -0.000 0.000 0.239 204 K C -0.654 175.950 176.600 0.007 0.000 1.064 204 K CA -0.857 55.417 56.287 -0.021 0.000 0.884 204 K CB 0.307 32.785 32.500 -0.037 0.000 1.166 204 K HN 0.376 nan 8.250 nan 0.000 0.512 205 P HA -0.032 nan 4.420 nan 0.000 0.206 205 P C -0.129 177.189 177.300 0.031 0.000 1.212 205 P CA 1.246 64.376 63.100 0.049 0.000 0.919 205 P CB 0.346 32.072 31.700 0.044 0.000 0.755 206 A N -1.294 121.536 122.820 0.016 0.000 2.861 206 A HA 0.248 4.568 4.320 -0.000 0.000 0.195 206 A C 1.038 178.623 177.584 0.001 0.000 1.370 206 A CA 0.267 52.309 52.037 0.007 0.000 1.377 206 A CB -1.215 17.795 19.000 0.017 0.000 1.144 206 A HN 0.056 nan 8.150 nan 0.000 0.628 207 V N -0.093 119.818 119.914 -0.005 0.000 2.428 207 V HA -0.374 3.746 4.120 -0.000 0.000 0.255 207 V C 2.294 178.383 176.094 -0.007 0.000 1.080 207 V CA 2.979 65.273 62.300 -0.009 0.000 1.083 207 V CB -1.001 30.810 31.823 -0.019 0.000 0.665 207 V HN 0.825 nan 8.190 nan 0.000 0.461 208 K N 2.408 122.803 120.400 -0.008 0.000 2.160 208 K HA 0.180 4.500 4.320 -0.000 0.000 0.206 208 K C 0.955 177.553 176.600 -0.003 0.000 1.047 208 K CA 1.295 57.578 56.287 -0.007 0.000 0.930 208 K CB -1.111 31.384 32.500 -0.009 0.000 0.720 208 K HN 1.698 nan 8.250 nan 0.000 0.450 209 A N 0.000 122.819 122.820 -0.001 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.038 52.037 0.002 0.000 0.836 209 A CB 0.000 19.002 19.000 0.003 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486