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 2ai0_1_K DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVKPGGSLRL ScAASGFTFR NYGMSWVRQT PEKRLEWVAA DATA SEQUENCE ISGNSLYTSY PDSVKGRFTI SRDNAKNNLY LQMSSLRSED TALYFcARHD DATA SEQUENCE XXXXXSPYFF DVWGAGTTVT ASSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.340 176.300 0.067 0.000 2.045 1 D CA 0.000 54.026 54.000 0.043 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 V N 0.545 120.500 119.914 0.068 0.000 2.572 2 V HA 0.375 4.492 4.120 -0.006 0.000 0.291 2 V C 0.551 176.698 176.094 0.088 0.000 1.039 2 V CA 0.333 62.696 62.300 0.106 0.000 1.055 2 V CB 0.396 32.203 31.823 -0.026 0.000 0.969 2 V HN 0.607 nan 8.190 nan 0.000 0.482 3 K N 4.444 124.925 120.400 0.135 0.000 2.498 3 K HA 0.734 5.050 4.320 -0.006 0.000 0.254 3 K C -1.850 174.813 176.600 0.105 0.000 0.933 3 K CA -0.739 55.602 56.287 0.091 0.000 0.806 3 K CB 1.928 34.461 32.500 0.054 0.000 1.301 3 K HN 0.576 nan 8.250 nan 0.000 0.432 4 L N 3.591 124.859 121.223 0.075 0.000 2.406 4 L HA 0.528 4.865 4.340 -0.006 0.000 0.272 4 L C -1.207 175.684 176.870 0.035 0.000 0.980 4 L CA -1.166 53.701 54.840 0.045 0.000 0.831 4 L CB 2.103 44.188 42.059 0.044 0.000 1.253 4 L HN 0.277 nan 8.230 nan 0.000 0.406 5 V N 2.036 121.951 119.914 0.002 0.000 2.349 5 V HA 0.337 4.453 4.120 -0.006 0.000 0.284 5 V C -0.355 175.755 176.094 0.026 0.000 1.014 5 V CA -0.736 61.576 62.300 0.020 0.000 0.826 5 V CB 1.535 33.360 31.823 0.004 0.000 1.009 5 V HN 0.662 nan 8.190 nan 0.000 0.431 6 E N 2.720 122.961 120.200 0.069 0.000 2.313 6 E HA 0.735 5.081 4.350 -0.006 0.000 0.272 6 E C 0.088 176.745 176.600 0.096 0.000 1.038 6 E CA -0.198 56.281 56.400 0.131 0.000 0.863 6 E CB 1.546 31.375 29.700 0.215 0.000 1.060 6 E HN 0.855 nan 8.360 nan 0.000 0.402 7 S N -0.201 115.561 115.700 0.103 0.000 2.671 7 S HA 0.759 5.225 4.470 -0.006 0.000 0.277 7 S C 0.652 175.268 174.600 0.027 0.000 1.165 7 S CA -0.497 57.731 58.200 0.048 0.000 0.822 7 S CB 1.548 64.768 63.200 0.033 0.000 1.150 7 S HN 0.957 nan 8.310 nan 0.000 0.479 8 G N -0.491 108.301 108.800 -0.013 0.000 2.194 8 G HA2 0.009 3.966 3.960 -0.006 0.000 0.236 8 G HA3 0.009 3.966 3.960 -0.006 0.000 0.236 8 G C 0.678 175.522 174.900 -0.092 0.000 0.987 8 G CA 0.105 45.175 45.100 -0.051 0.000 0.635 8 G HN 1.571 nan 8.290 nan 0.000 0.520 9 G N -0.079 108.673 108.800 -0.080 0.000 2.630 9 G HA2 0.676 4.633 3.960 -0.006 0.000 0.236 9 G HA3 0.676 4.633 3.960 -0.006 0.000 0.236 9 G C 0.618 175.466 174.900 -0.087 0.000 1.248 9 G CA 1.077 46.120 45.100 -0.096 0.000 0.844 9 G HN 1.745 nan 8.290 nan 0.000 0.588 10 G N -0.816 107.932 108.800 -0.088 0.000 2.315 10 G HA2 0.482 4.439 3.960 -0.006 0.000 0.294 10 G HA3 0.482 4.439 3.960 -0.006 0.000 0.294 10 G C -1.733 173.131 174.900 -0.060 0.000 1.300 10 G CA -0.678 44.377 45.100 -0.076 0.000 0.843 10 G HN 1.161 nan 8.290 nan 0.000 0.527 11 L N 0.469 121.667 121.223 -0.043 0.000 2.292 11 L HA 0.824 5.161 4.340 -0.006 0.000 0.284 11 L C -0.437 176.441 176.870 0.014 0.000 1.065 11 L CA -0.484 54.356 54.840 -0.000 0.000 0.806 11 L CB 1.309 43.382 42.059 0.024 0.000 1.175 11 L HN 0.542 nan 8.230 nan 0.000 0.431 12 V N 4.549 124.481 119.914 0.031 0.000 2.851 12 V HA 0.403 4.519 4.120 -0.006 0.000 0.307 12 V C -0.375 175.746 176.094 0.045 0.000 1.129 12 V CA -1.149 61.162 62.300 0.018 0.000 0.932 12 V CB 2.123 33.933 31.823 -0.022 0.000 1.024 12 V HN 0.678 nan 8.190 nan 0.000 0.426 13 K N 3.630 124.053 120.400 0.037 0.000 2.295 13 K HA 0.336 4.652 4.320 -0.006 0.000 0.270 13 K C -2.547 174.072 176.600 0.032 0.000 1.011 13 K CA -1.308 55.004 56.287 0.040 0.000 0.953 13 K CB 0.409 32.925 32.500 0.027 0.000 0.956 13 K HN 0.367 nan 8.250 nan 0.000 0.477 14 P HA -0.062 nan 4.420 nan 0.000 0.266 14 P C 0.585 177.898 177.300 0.021 0.000 1.195 14 P CA 0.740 63.861 63.100 0.034 0.000 0.768 14 P CB 0.604 32.323 31.700 0.033 0.000 0.838 15 G N 1.331 110.143 108.800 0.020 0.000 2.225 15 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.254 15 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.254 15 G C 0.646 175.549 174.900 0.004 0.000 0.988 15 G CA -0.050 45.056 45.100 0.011 0.000 0.625 15 G HN 0.894 nan 8.290 nan 0.000 0.527 16 G N -0.448 108.353 108.800 0.003 0.000 2.563 16 G HA2 0.622 4.579 3.960 -0.006 0.000 0.283 16 G HA3 0.622 4.579 3.960 -0.006 0.000 0.283 16 G C -0.012 174.872 174.900 -0.026 0.000 1.309 16 G CA 0.704 45.797 45.100 -0.012 0.000 1.022 16 G HN 0.953 nan 8.290 nan 0.000 0.501 17 S N -1.460 114.210 115.700 -0.049 0.000 2.600 17 S HA 0.736 5.203 4.470 -0.006 0.000 0.300 17 S C -1.238 173.293 174.600 -0.116 0.000 1.087 17 S CA -0.403 57.748 58.200 -0.082 0.000 0.965 17 S CB 1.860 65.014 63.200 -0.076 0.000 1.089 17 S HN 0.595 nan 8.310 nan 0.000 0.496 18 L N 1.561 122.678 121.223 -0.177 0.000 2.545 18 L HA 0.561 4.898 4.340 -0.006 0.000 0.258 18 L C -1.203 175.502 176.870 -0.275 0.000 0.942 18 L CA -0.300 54.413 54.840 -0.211 0.000 0.855 18 L CB 1.999 43.916 42.059 -0.237 0.000 1.374 18 L HN 0.729 nan 8.230 nan 0.000 0.411 19 R N 4.119 124.482 120.500 -0.228 0.000 2.393 19 R HA 0.770 5.106 4.340 -0.006 0.000 0.315 19 R C -1.562 174.614 176.300 -0.207 0.000 0.952 19 R CA -0.557 55.409 56.100 -0.224 0.000 0.842 19 R CB 0.897 31.105 30.300 -0.153 0.000 1.163 19 R HN 0.709 nan 8.270 nan 0.000 0.450 20 L N 2.226 123.268 121.223 -0.302 0.000 2.360 20 L HA 0.551 4.888 4.340 -0.006 0.000 0.271 20 L C -0.077 176.831 176.870 0.063 0.000 1.057 20 L CA -0.790 53.911 54.840 -0.231 0.000 0.803 20 L CB 1.970 43.677 42.059 -0.587 0.000 1.207 20 L HN 0.628 nan 8.230 nan 0.000 0.445 21 S N -0.120 115.711 115.700 0.218 0.000 2.599 21 S HA 0.559 5.025 4.470 -0.006 0.000 0.294 21 S C -1.293 173.478 174.600 0.285 0.000 1.094 21 S CA -0.591 57.776 58.200 0.279 0.000 0.931 21 S CB 2.182 65.512 63.200 0.217 0.000 1.093 21 S HN 0.707 nan 8.310 nan 0.000 0.488 22 c N 2.595 121.236 118.600 0.068 0.000 2.522 22 c HA 0.766 5.332 4.570 -0.006 0.000 0.344 22 c C -0.109 173.857 174.090 -0.207 0.000 1.104 22 c CA -0.439 55.857 56.329 -0.055 0.000 1.317 22 c CB -0.918 41.464 42.510 -0.214 0.000 1.896 22 c HN 0.995 nan 8.230 nan 0.000 0.443 23 A N 4.662 127.381 122.820 -0.167 0.000 2.309 23 A HA 0.748 5.064 4.320 -0.006 0.000 0.290 23 A C 0.375 177.815 177.584 -0.240 0.000 1.206 23 A CA 0.289 52.186 52.037 -0.234 0.000 0.850 23 A CB 0.406 19.322 19.000 -0.140 0.000 1.118 23 A HN 1.794 nan 8.150 nan 0.000 0.523 24 A N 2.764 125.335 122.820 -0.416 0.000 2.312 24 A HA 0.835 5.152 4.320 -0.006 0.000 0.326 24 A C 0.322 177.700 177.584 -0.343 0.000 1.172 24 A CA 0.134 51.971 52.037 -0.333 0.000 0.821 24 A CB 0.713 19.402 19.000 -0.517 0.000 1.166 24 A HN 1.910 nan 8.150 nan 0.000 0.493 25 S N -0.249 115.349 115.700 -0.169 0.000 2.607 25 S HA 0.770 5.236 4.470 -0.006 0.000 0.273 25 S C 0.419 175.033 174.600 0.025 0.000 1.148 25 S CA 0.024 58.136 58.200 -0.147 0.000 0.833 25 S CB 1.181 64.334 63.200 -0.079 0.000 1.130 25 S HN 2.581 nan 8.310 nan 0.000 0.470 26 G N -0.075 108.740 108.800 0.025 0.000 2.175 26 G HA2 -0.073 3.883 3.960 -0.006 0.000 0.244 26 G HA3 -0.073 3.883 3.960 -0.006 0.000 0.244 26 G C -0.219 174.832 174.900 0.252 0.000 0.982 26 G CA 0.510 45.694 45.100 0.139 0.000 0.641 26 G HN 1.970 nan 8.290 nan 0.000 0.527 27 F N -1.792 118.161 119.950 0.005 0.000 2.686 27 F HA 0.721 5.244 4.527 -0.007 0.000 0.311 27 F C -0.129 175.743 175.800 0.119 0.000 1.128 27 F CA -0.903 57.120 58.000 0.038 0.000 0.946 27 F CB 0.545 39.499 39.000 -0.076 0.000 1.336 27 F HN -0.009 nan 8.300 nan 0.000 0.457 28 T N 3.714 118.441 114.554 0.288 0.000 2.961 28 T HA 0.054 4.401 4.350 -0.006 0.000 0.270 28 T C 0.822 175.689 174.700 0.280 0.000 0.926 28 T CA 0.111 62.328 62.100 0.196 0.000 1.112 28 T CB -0.640 68.353 68.868 0.209 0.000 0.926 28 T HN 0.571 nan 8.240 nan 0.000 0.612 29 F N 4.588 124.398 119.950 -0.234 0.000 2.043 29 F HA -0.256 4.266 4.527 -0.008 0.000 0.297 29 F C 2.460 178.336 175.800 0.127 0.000 1.118 29 F CA 1.702 59.580 58.000 -0.204 0.000 1.202 29 F CB -0.203 38.597 39.000 -0.334 0.000 0.965 29 F HN 0.540 nan 8.300 nan 0.000 0.482 30 R N 0.082 120.572 120.500 -0.017 0.000 2.261 30 R HA -0.182 4.154 4.340 -0.006 0.000 0.236 30 R C 1.208 177.445 176.300 -0.104 0.000 1.141 30 R CA 1.761 57.791 56.100 -0.117 0.000 1.001 30 R CB -0.948 29.341 30.300 -0.017 0.000 0.866 30 R HN 0.257 nan 8.270 nan 0.000 0.468 31 N N -0.582 118.111 118.700 -0.012 0.000 2.398 31 N HA 0.033 4.770 4.740 -0.006 0.000 0.188 31 N C -0.988 174.292 175.510 -0.383 0.000 1.122 31 N CA 0.498 53.441 53.050 -0.178 0.000 0.866 31 N CB 0.245 38.602 38.487 -0.216 0.000 0.970 31 N HN 0.254 nan 8.380 nan 0.000 0.462 32 Y N -0.548 119.690 120.300 -0.103 0.000 2.425 32 Y HA 0.548 5.094 4.550 -0.007 0.000 0.344 32 Y C 1.037 176.789 175.900 -0.247 0.000 0.969 32 Y CA -1.486 56.538 58.100 -0.128 0.000 1.052 32 Y CB 1.247 39.684 38.460 -0.038 0.000 1.215 32 Y HN -0.176 nan 8.280 nan 0.000 0.451 33 G N 3.254 111.981 108.800 -0.123 0.000 2.614 33 G HA2 0.433 4.390 3.960 -0.006 0.000 0.239 33 G HA3 0.433 4.390 3.960 -0.006 0.000 0.239 33 G C -0.550 173.989 174.900 -0.601 0.000 1.240 33 G CA -0.379 44.498 45.100 -0.372 0.000 0.842 33 G HN 0.382 nan 8.290 nan 0.000 0.584 34 M N 0.105 119.264 119.600 -0.736 0.000 2.484 34 M HA 0.452 4.928 4.480 -0.006 0.000 0.289 34 M C -0.579 175.599 176.300 -0.204 0.000 1.206 34 M CA -0.675 54.387 55.300 -0.396 0.000 0.892 34 M CB 1.894 34.397 32.600 -0.162 0.000 1.712 34 M HN 0.456 nan 8.290 nan 0.000 0.462 35 S N 0.339 116.077 115.700 0.063 0.000 2.632 35 S HA 0.737 5.203 4.470 -0.006 0.000 0.289 35 S C -1.836 172.692 174.600 -0.119 0.000 1.115 35 S CA -0.583 57.787 58.200 0.283 0.000 0.889 35 S CB 1.674 65.363 63.200 0.816 0.000 1.116 35 S HN 0.587 nan 8.310 nan 0.000 0.486 36 W N 1.239 122.587 121.300 0.081 0.000 2.520 36 W HA 0.666 5.329 4.660 0.005 0.000 0.323 36 W C -0.904 175.602 176.519 -0.022 0.000 1.062 36 W CA -0.460 56.911 57.345 0.044 0.000 1.215 36 W CB 1.153 30.685 29.460 0.120 0.000 1.340 36 W HN 0.252 nan 8.180 nan 0.000 0.516 37 V N 4.246 124.283 119.914 0.206 0.000 2.588 37 V HA 0.531 4.647 4.120 -0.006 0.000 0.304 37 V C -0.185 176.066 176.094 0.261 0.000 1.042 37 V CA -1.381 61.021 62.300 0.169 0.000 0.877 37 V CB 1.560 33.352 31.823 -0.052 0.000 0.996 37 V HN 0.572 nan 8.190 nan 0.000 0.425 38 R N 3.228 123.776 120.500 0.079 0.000 2.598 38 R HA 0.770 5.106 4.340 -0.006 0.000 0.279 38 R C -0.642 175.698 176.300 0.065 0.000 0.984 38 R CA -0.803 55.186 56.100 -0.185 0.000 0.999 38 R CB 1.765 31.676 30.300 -0.648 0.000 1.114 38 R HN 0.659 nan 8.270 nan 0.000 0.493 39 Q N 1.878 121.711 119.800 0.056 0.000 2.327 39 Q HA 0.199 4.536 4.340 -0.006 0.000 0.270 39 Q C -0.799 175.229 176.000 0.048 0.000 1.022 39 Q CA -0.692 55.189 55.803 0.131 0.000 0.773 39 Q CB 1.945 30.856 28.738 0.289 0.000 1.251 39 Q HN 0.853 nan 8.270 nan 0.000 0.457 40 T N 0.946 115.534 114.554 0.056 0.000 2.813 40 T HA 0.258 4.604 4.350 -0.006 0.000 0.297 40 T C -1.775 172.966 174.700 0.067 0.000 1.036 40 T CA -1.295 60.837 62.100 0.054 0.000 1.044 40 T CB 0.604 69.508 68.868 0.061 0.000 0.993 40 T HN 0.414 nan 8.240 nan 0.000 0.535 41 P HA -0.161 nan 4.420 nan 0.000 0.217 41 P C 1.268 178.614 177.300 0.077 0.000 1.151 41 P CA 1.185 64.335 63.100 0.082 0.000 0.849 41 P CB -0.030 31.732 31.700 0.102 0.000 0.787 42 E N -0.836 119.407 120.200 0.072 0.000 2.445 42 E HA -0.033 4.313 4.350 -0.006 0.000 0.189 42 E C 0.165 176.803 176.600 0.063 0.000 1.069 42 E CA 0.290 56.730 56.400 0.065 0.000 0.871 42 E CB -0.400 29.336 29.700 0.059 0.000 0.991 42 E HN 0.083 nan 8.360 nan 0.000 0.481 43 K N 0.510 120.952 120.400 0.070 0.000 3.281 43 K HA -0.178 4.139 4.320 -0.006 0.000 0.295 43 K C -0.170 176.476 176.600 0.076 0.000 1.233 43 K CA 0.587 56.918 56.287 0.074 0.000 0.866 43 K CB -2.261 30.276 32.500 0.061 0.000 1.265 43 K HN 0.377 nan 8.250 nan 0.000 0.482 44 R N 0.376 120.922 120.500 0.077 0.000 2.543 44 R HA 0.352 4.689 4.340 -0.006 0.000 0.277 44 R C 0.581 176.948 176.300 0.111 0.000 1.074 44 R CA -0.333 55.818 56.100 0.086 0.000 1.076 44 R CB 0.437 30.784 30.300 0.079 0.000 0.993 44 R HN 0.044 nan 8.270 nan 0.000 0.459 45 L N 2.687 123.990 121.223 0.134 0.000 2.309 45 L HA 0.335 4.671 4.340 -0.006 0.000 0.282 45 L C -0.110 176.880 176.870 0.200 0.000 1.036 45 L CA -0.127 54.825 54.840 0.188 0.000 0.806 45 L CB 1.411 43.601 42.059 0.218 0.000 1.220 45 L HN 0.523 nan 8.230 nan 0.000 0.429 46 E N 2.276 122.602 120.200 0.210 0.000 2.260 46 E HA 0.131 4.477 4.350 -0.006 0.000 0.266 46 E C -1.671 175.096 176.600 0.279 0.000 0.887 46 E CA -0.700 55.832 56.400 0.220 0.000 0.777 46 E CB 2.052 31.834 29.700 0.137 0.000 1.205 46 E HN 0.429 nan 8.360 nan 0.000 0.414 47 W N 4.871 126.278 121.300 0.178 0.000 2.266 47 W HA 0.226 4.888 4.660 0.004 0.000 0.317 47 W C 0.334 176.989 176.519 0.226 0.000 1.310 47 W CA -0.138 57.328 57.345 0.202 0.000 1.207 47 W CB 0.794 30.413 29.460 0.266 0.000 1.199 47 W HN 0.381 nan 8.180 nan 0.000 0.544 48 V N 2.648 122.234 119.914 -0.548 0.000 3.635 48 V HA 0.671 4.787 4.120 -0.006 0.000 0.266 48 V C 0.452 176.191 176.094 -0.593 0.000 1.316 48 V CA 0.284 62.331 62.300 -0.422 0.000 1.060 48 V CB -0.882 31.029 31.823 0.145 0.000 0.820 48 V HN 1.029 nan 8.190 nan 0.000 0.447 49 A N -0.281 122.012 122.820 -0.878 0.000 2.585 49 A HA 0.889 5.205 4.320 -0.006 0.000 0.299 49 A C -0.849 176.809 177.584 0.123 0.000 1.047 49 A CA 0.126 51.948 52.037 -0.359 0.000 0.723 49 A CB 0.773 19.860 19.000 0.144 0.000 1.275 49 A HN 1.575 nan 8.150 nan 0.000 0.408 50 A N 1.202 124.229 122.820 0.344 0.000 2.413 50 A HA 0.945 5.262 4.320 -0.006 0.000 0.307 50 A C -0.893 176.840 177.584 0.249 0.000 1.087 50 A CA -0.455 51.912 52.037 0.551 0.000 0.750 50 A CB 1.217 20.768 19.000 0.918 0.000 1.296 50 A HN 1.930 nan 8.150 nan 0.000 0.423 51 I N 0.949 121.629 120.570 0.184 0.000 2.752 51 I HA 0.433 4.600 4.170 -0.006 0.000 0.295 51 I C 0.281 176.435 176.117 0.061 0.000 1.219 51 I CA -0.365 61.013 61.300 0.129 0.000 1.030 51 I CB 2.342 40.397 38.000 0.092 0.000 1.259 51 I HN 0.884 nan 8.210 nan 0.000 0.423 52 S N 4.314 120.096 115.700 0.137 0.000 2.600 52 S HA 0.287 4.753 4.470 -0.006 0.000 0.265 52 S C 1.277 175.839 174.600 -0.063 0.000 1.325 52 S CA 0.038 58.255 58.200 0.028 0.000 1.002 52 S CB 1.370 64.619 63.200 0.081 0.000 0.921 52 S HN 0.916 nan 8.310 nan 0.000 0.554 53 G N 1.709 110.439 108.800 -0.117 0.000 2.513 53 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.219 53 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.219 53 G C 1.127 175.966 174.900 -0.102 0.000 1.160 53 G CA 1.225 46.229 45.100 -0.159 0.000 0.767 53 G HN 0.940 nan 8.290 nan 0.000 0.571 54 N N -1.181 117.491 118.700 -0.046 0.000 2.322 54 N HA 0.117 4.853 4.740 -0.006 0.000 0.194 54 N C 0.872 176.397 175.510 0.024 0.000 1.126 54 N CA 0.845 53.889 53.050 -0.010 0.000 0.845 54 N CB 0.303 38.787 38.487 -0.005 0.000 0.976 54 N HN 0.160 nan 8.380 nan 0.000 0.475 55 S N -1.328 114.393 115.700 0.034 0.000 2.929 55 S HA -0.126 4.340 4.470 -0.006 0.000 0.271 55 S C 0.653 175.302 174.600 0.081 0.000 1.295 55 S CA 0.768 59.008 58.200 0.065 0.000 1.277 55 S CB -1.368 61.875 63.200 0.072 0.000 1.557 55 S HN 0.282 nan 8.310 nan 0.000 0.666 56 L N -0.426 120.850 121.223 0.089 0.000 2.313 56 L HA 0.327 4.663 4.340 -0.006 0.000 0.214 56 L C 0.560 177.520 176.870 0.151 0.000 1.119 56 L CA 1.539 56.439 54.840 0.100 0.000 0.809 56 L CB -0.460 41.649 42.059 0.083 0.000 0.933 56 L HN 0.636 nan 8.230 nan 0.000 0.449 57 Y N -1.070 119.250 120.300 0.034 0.000 2.393 57 Y HA 0.538 5.086 4.550 -0.003 0.000 0.341 57 Y C -0.310 175.617 175.900 0.045 0.000 0.988 57 Y CA -0.573 57.554 58.100 0.045 0.000 1.078 57 Y CB 1.472 39.959 38.460 0.045 0.000 1.203 57 Y HN -0.212 nan 8.280 nan 0.000 0.453 58 T N 4.074 118.294 114.554 -0.558 0.000 2.916 58 T HA 0.560 4.907 4.350 -0.006 0.000 0.305 58 T C -1.757 172.516 174.700 -0.711 0.000 1.119 58 T CA -0.668 61.175 62.100 -0.428 0.000 1.008 58 T CB 1.480 70.256 68.868 -0.153 0.000 1.129 58 T HN 0.576 nan 8.240 nan 0.000 0.480 59 S N 1.776 117.136 115.700 -0.566 0.000 2.536 59 S HA 0.810 5.276 4.470 -0.006 0.000 0.271 59 S C -2.159 172.208 174.600 -0.389 0.000 1.134 59 S CA -0.499 57.546 58.200 -0.259 0.000 0.897 59 S CB 0.750 64.069 63.200 0.198 0.000 1.094 59 S HN 0.587 nan 8.310 nan 0.000 0.473 60 Y N 2.098 122.524 120.300 0.209 0.000 2.544 60 Y HA 0.548 5.103 4.550 0.008 0.000 0.342 60 Y C -2.334 173.629 175.900 0.105 0.000 1.062 60 Y CA -1.749 56.343 58.100 -0.014 0.000 1.023 60 Y CB 1.640 40.070 38.460 -0.050 0.000 1.308 60 Y HN 0.467 nan 8.280 nan 0.000 0.457 61 P HA 0.116 nan 4.420 nan 0.000 0.277 61 P C -0.241 177.121 177.300 0.104 0.000 1.240 61 P CA -0.163 63.069 63.100 0.221 0.000 0.798 61 P CB 1.377 33.190 31.700 0.188 0.000 0.979 62 D N 0.422 120.878 120.400 0.093 0.000 2.228 62 D HA -0.146 4.491 4.640 -0.006 0.000 0.203 62 D C 1.842 178.125 176.300 -0.029 0.000 0.988 62 D CA 1.691 55.711 54.000 0.033 0.000 0.864 62 D CB -0.424 40.400 40.800 0.040 0.000 0.928 62 D HN 0.460 nan 8.370 nan 0.000 0.469 63 S N -0.206 115.470 115.700 -0.039 0.000 2.474 63 S HA -0.097 4.369 4.470 -0.006 0.000 0.235 63 S C 1.798 176.261 174.600 -0.227 0.000 0.997 63 S CA 1.095 59.238 58.200 -0.096 0.000 0.949 63 S CB -0.093 63.069 63.200 -0.063 0.000 0.766 63 S HN 0.241 nan 8.310 nan 0.000 0.517 64 V N -3.058 116.675 119.914 -0.301 0.000 3.398 64 V HA 0.460 4.576 4.120 -0.006 0.000 0.298 64 V C 0.284 176.123 176.094 -0.426 0.000 1.496 64 V CA -0.611 61.340 62.300 -0.582 0.000 1.044 64 V CB -0.567 30.665 31.823 -0.985 0.000 0.880 64 V HN 0.267 nan 8.190 nan 0.000 0.443 65 K N 1.536 121.779 120.400 -0.262 0.000 2.416 65 K HA 0.428 4.745 4.320 -0.006 0.000 0.283 65 K C 1.317 177.779 176.600 -0.229 0.000 1.037 65 K CA 1.196 57.327 56.287 -0.260 0.000 0.995 65 K CB 0.310 32.763 32.500 -0.079 0.000 0.938 65 K HN 0.849 nan 8.250 nan 0.000 0.475 66 G N 3.836 112.474 108.800 -0.270 0.000 2.199 66 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.254 66 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.254 66 G C 0.840 175.658 174.900 -0.137 0.000 0.982 66 G CA 0.436 45.436 45.100 -0.167 0.000 0.632 66 G HN 0.723 nan 8.290 nan 0.000 0.529 67 R N -1.508 118.897 120.500 -0.159 0.000 2.215 67 R HA 0.367 4.704 4.340 -0.006 0.000 0.190 67 R C 0.195 176.596 176.300 0.168 0.000 0.968 67 R CA 0.165 56.248 56.100 -0.028 0.000 1.122 67 R CB 0.312 30.570 30.300 -0.070 0.000 1.151 67 R HN 0.226 nan 8.270 nan 0.000 0.582 68 F N 1.486 121.290 119.950 -0.244 0.000 2.404 68 F HA 0.365 4.882 4.527 -0.016 0.000 0.339 68 F C 0.178 175.812 175.800 -0.277 0.000 1.105 68 F CA -0.863 57.006 58.000 -0.219 0.000 1.087 68 F CB 1.774 40.685 39.000 -0.148 0.000 1.143 68 F HN -0.247 nan 8.300 nan 0.000 0.491 69 T N 4.873 119.455 114.554 0.047 0.000 2.815 69 T HA 0.452 4.798 4.350 -0.006 0.000 0.289 69 T C -0.242 174.585 174.700 0.212 0.000 1.000 69 T CA -0.405 61.768 62.100 0.122 0.000 0.958 69 T CB 1.311 70.210 68.868 0.052 0.000 0.944 69 T HN 0.466 nan 8.240 nan 0.000 0.442 70 I N 3.716 124.530 120.570 0.406 0.000 2.472 70 I HA 0.623 4.789 4.170 -0.006 0.000 0.290 70 I C 0.141 176.427 176.117 0.282 0.000 1.016 70 I CA 0.315 61.816 61.300 0.334 0.000 1.348 70 I CB 0.636 38.840 38.000 0.341 0.000 1.417 70 I HN 0.844 nan 8.210 nan 0.000 0.521 71 S N 6.683 122.571 115.700 0.313 0.000 2.636 71 S HA 0.779 5.245 4.470 -0.006 0.000 0.268 71 S C -1.032 173.786 174.600 0.364 0.000 1.159 71 S CA -1.058 57.317 58.200 0.291 0.000 0.815 71 S CB 2.031 65.386 63.200 0.258 0.000 1.130 71 S HN 0.919 nan 8.310 nan 0.000 0.471 72 R N -0.188 120.514 120.500 0.336 0.000 2.692 72 R HA 0.732 5.068 4.340 -0.006 0.000 0.269 72 R C -2.414 174.085 176.300 0.332 0.000 1.030 72 R CA -0.723 55.567 56.100 0.317 0.000 0.882 72 R CB 1.207 31.660 30.300 0.254 0.000 1.250 72 R HN 0.544 nan 8.270 nan 0.000 0.465 73 D N 0.897 121.492 120.400 0.326 0.000 2.420 73 D HA 0.257 4.894 4.640 -0.006 0.000 0.255 73 D C -0.407 176.040 176.300 0.245 0.000 1.185 73 D CA -0.534 53.630 54.000 0.273 0.000 0.904 73 D CB 1.169 42.164 40.800 0.325 0.000 1.102 73 D HN 0.570 nan 8.370 nan 0.000 0.534 74 N N 2.140 120.988 118.700 0.246 0.000 2.166 74 N HA -0.127 4.609 4.740 -0.006 0.000 0.186 74 N C 1.609 177.224 175.510 0.175 0.000 1.019 74 N CA 1.238 54.462 53.050 0.290 0.000 0.856 74 N CB -0.042 38.538 38.487 0.155 0.000 0.993 74 N HN 0.539 nan 8.380 nan 0.000 0.426 75 A N 0.406 123.290 122.820 0.106 0.000 2.121 75 A HA -0.046 4.271 4.320 -0.006 0.000 0.218 75 A C 1.852 179.451 177.584 0.025 0.000 1.154 75 A CA 1.170 53.241 52.037 0.057 0.000 0.679 75 A CB -0.088 18.941 19.000 0.049 0.000 0.795 75 A HN 0.206 nan 8.150 nan 0.000 0.458 76 K N -1.271 119.143 120.400 0.022 0.000 2.358 76 K HA 0.117 4.434 4.320 -0.006 0.000 0.200 76 K C -0.453 176.049 176.600 -0.163 0.000 1.030 76 K CA 0.152 56.419 56.287 -0.034 0.000 1.097 76 K CB 0.230 32.745 32.500 0.024 0.000 0.862 76 K HN 0.522 nan 8.250 nan 0.000 0.534 77 N N 1.341 119.900 118.700 -0.236 0.000 2.740 77 N HA -0.202 4.534 4.740 -0.006 0.000 0.248 77 N C -1.451 173.465 175.510 -0.990 0.000 1.062 77 N CA 0.572 53.194 53.050 -0.713 0.000 0.704 77 N CB -1.262 36.898 38.487 -0.545 0.000 0.968 77 N HN 0.287 nan 8.380 nan 0.000 0.547 78 N N -0.185 118.104 118.700 -0.684 0.000 2.296 78 N HA 0.610 5.347 4.740 -0.006 0.000 0.294 78 N C -1.355 173.863 175.510 -0.487 0.000 1.033 78 N CA -0.781 51.900 53.050 -0.614 0.000 0.839 78 N CB 1.749 39.932 38.487 -0.508 0.000 1.395 78 N HN 0.137 nan 8.380 nan 0.000 0.479 79 L N 2.853 123.845 121.223 -0.386 0.000 2.322 79 L HA 0.599 4.936 4.340 -0.006 0.000 0.279 79 L C -1.585 175.167 176.870 -0.197 0.000 1.036 79 L CA -0.310 54.480 54.840 -0.083 0.000 0.807 79 L CB 0.450 42.559 42.059 0.083 0.000 1.226 79 L HN 0.488 nan 8.230 nan 0.000 0.433 80 Y N 4.164 124.712 120.300 0.413 0.000 2.570 80 Y HA 0.705 5.251 4.550 -0.007 0.000 0.345 80 Y C -0.954 175.073 175.900 0.213 0.000 1.014 80 Y CA -0.989 57.299 58.100 0.313 0.000 1.063 80 Y CB 1.791 40.323 38.460 0.119 0.000 1.272 80 Y HN 0.469 nan 8.280 nan 0.000 0.477 81 L N 2.298 123.465 121.223 -0.095 0.000 2.406 81 L HA 0.476 4.812 4.340 -0.006 0.000 0.270 81 L C -1.130 175.486 176.870 -0.423 0.000 0.982 81 L CA -0.705 53.827 54.840 -0.514 0.000 0.843 81 L CB 1.519 42.711 42.059 -1.445 0.000 1.225 81 L HN 0.643 nan 8.230 nan 0.000 0.412 82 Q N 4.779 124.424 119.800 -0.259 0.000 2.337 82 Q HA 0.520 4.856 4.340 -0.006 0.000 0.255 82 Q C -1.096 174.692 176.000 -0.354 0.000 0.997 82 Q CA 0.389 56.041 55.803 -0.251 0.000 0.925 82 Q CB 0.767 29.428 28.738 -0.127 0.000 1.212 82 Q HN 0.651 nan 8.270 nan 0.000 0.436 83 M N 2.196 121.505 119.600 -0.484 0.000 2.318 83 M HA 0.533 5.009 4.480 -0.006 0.000 0.347 83 M C -0.230 175.958 176.300 -0.188 0.000 1.175 83 M CA -0.490 54.484 55.300 -0.543 0.000 1.075 83 M CB 1.828 33.916 32.600 -0.853 0.000 1.614 83 M HN 0.778 nan 8.290 nan 0.000 0.456 84 S N -0.111 115.588 115.700 -0.001 0.000 2.638 84 S HA 0.566 5.032 4.470 -0.006 0.000 0.274 84 S C -0.214 174.426 174.600 0.068 0.000 1.157 84 S CA -0.766 57.440 58.200 0.010 0.000 0.826 84 S CB 1.588 64.779 63.200 -0.015 0.000 1.139 84 S HN 0.736 nan 8.310 nan 0.000 0.474 85 S N 0.026 115.744 115.700 0.029 0.000 3.549 85 S HA -0.143 4.323 4.470 -0.006 0.000 0.366 85 S C 0.263 174.895 174.600 0.052 0.000 1.012 85 S CA 0.484 58.700 58.200 0.027 0.000 1.141 85 S CB -2.044 61.161 63.200 0.008 0.000 0.910 85 S HN 0.688 nan 8.310 nan 0.000 0.471 86 L N 0.933 122.196 121.223 0.065 0.000 2.559 86 L HA 0.054 4.390 4.340 -0.006 0.000 0.282 86 L C 1.164 178.076 176.870 0.071 0.000 1.232 86 L CA 0.852 55.749 54.840 0.094 0.000 0.885 86 L CB 0.206 42.304 42.059 0.065 0.000 1.131 86 L HN 0.333 nan 8.230 nan 0.000 0.498 87 R N 1.480 122.030 120.500 0.085 0.000 2.787 87 R HA 0.309 4.646 4.340 -0.006 0.000 0.271 87 R C 1.025 177.373 176.300 0.079 0.000 0.993 87 R CA -0.726 55.409 56.100 0.059 0.000 0.993 87 R CB 1.603 31.922 30.300 0.031 0.000 1.155 87 R HN 0.586 nan 8.270 nan 0.000 0.486 88 S N 1.359 117.098 115.700 0.065 0.000 2.387 88 S HA -0.231 4.235 4.470 -0.006 0.000 0.230 88 S C 1.384 176.038 174.600 0.089 0.000 1.035 88 S CA 2.031 60.277 58.200 0.076 0.000 1.014 88 S CB -0.240 62.995 63.200 0.058 0.000 0.836 88 S HN 0.755 nan 8.310 nan 0.000 0.466 89 E N 1.047 121.292 120.200 0.075 0.000 2.472 89 E HA -0.123 4.223 4.350 -0.006 0.000 0.200 89 E C 0.508 177.177 176.600 0.114 0.000 1.046 89 E CA 0.930 57.376 56.400 0.077 0.000 0.871 89 E CB -0.164 29.565 29.700 0.048 0.000 0.806 89 E HN 0.340 nan 8.360 nan 0.000 0.533 90 D N 1.163 121.659 120.400 0.159 0.000 2.323 90 D HA -0.025 4.611 4.640 -0.006 0.000 0.209 90 D C 0.024 176.511 176.300 0.310 0.000 0.973 90 D CA 0.523 54.694 54.000 0.284 0.000 0.874 90 D CB 0.025 41.028 40.800 0.338 0.000 0.930 90 D HN 0.067 nan 8.370 nan 0.000 0.521 91 T N 1.680 116.358 114.554 0.207 0.000 2.758 91 T HA 0.393 4.739 4.350 -0.006 0.000 0.281 91 T C 0.224 175.021 174.700 0.162 0.000 0.963 91 T CA 0.109 62.322 62.100 0.188 0.000 1.201 91 T CB 0.411 69.373 68.868 0.155 0.000 0.906 91 T HN 0.135 nan 8.240 nan 0.000 0.528 92 A N 3.428 126.357 122.820 0.183 0.000 2.544 92 A HA 0.639 4.956 4.320 -0.006 0.000 0.291 92 A C -1.732 175.887 177.584 0.057 0.000 1.055 92 A CA -0.934 51.131 52.037 0.047 0.000 0.651 92 A CB 0.829 19.719 19.000 -0.184 0.000 1.296 92 A HN 0.643 nan 8.150 nan 0.000 0.431 93 L N 0.888 122.072 121.223 -0.064 0.000 2.265 93 L HA 0.668 5.005 4.340 -0.006 0.000 0.288 93 L C -1.562 175.147 176.870 -0.267 0.000 1.058 93 L CA -0.084 54.679 54.840 -0.130 0.000 0.809 93 L CB 0.150 42.080 42.059 -0.215 0.000 1.179 93 L HN 0.513 nan 8.230 nan 0.000 0.429 94 Y N 5.578 125.779 120.300 -0.165 0.000 2.404 94 Y HA 0.424 4.967 4.550 -0.011 0.000 0.344 94 Y C -0.512 175.409 175.900 0.035 0.000 0.970 94 Y CA -0.045 58.070 58.100 0.026 0.000 1.180 94 Y CB 0.624 39.125 38.460 0.068 0.000 1.138 94 Y HN 0.419 nan 8.280 nan 0.000 0.510 95 F N 2.119 122.290 119.950 0.368 0.000 2.408 95 F HA 0.337 4.860 4.527 -0.006 0.000 0.344 95 F C 0.432 176.244 175.800 0.021 0.000 1.112 95 F CA -0.898 57.247 58.000 0.242 0.000 1.096 95 F CB 0.745 39.927 39.000 0.303 0.000 1.129 95 F HN 0.397 nan 8.300 nan 0.000 0.486 96 c N 3.939 122.487 118.600 -0.087 0.000 2.585 96 c HA 0.813 5.380 4.570 -0.006 0.000 0.406 96 c C 0.061 173.935 174.090 -0.359 0.000 1.312 96 c CA -0.299 55.662 56.329 -0.613 0.000 1.924 96 c CB -1.519 40.645 42.510 -0.576 0.000 2.578 96 c HN 0.881 nan 8.230 nan 0.000 0.580 97 A N 6.301 128.829 122.820 -0.487 0.000 2.455 97 A HA 0.723 5.040 4.320 -0.006 0.000 0.300 97 A C -0.666 176.801 177.584 -0.195 0.000 1.040 97 A CA -0.645 51.082 52.037 -0.516 0.000 0.697 97 A CB 0.889 19.136 19.000 -1.256 0.000 1.265 97 A HN 0.952 nan 8.150 nan 0.000 0.407 98 R N 1.792 122.219 120.500 -0.122 0.000 2.297 98 R HA 0.340 4.676 4.340 -0.006 0.000 0.308 98 R C -0.644 175.733 176.300 0.129 0.000 1.029 98 R CA -0.364 55.705 56.100 -0.052 0.000 0.929 98 R CB 0.333 30.453 30.300 -0.301 0.000 1.046 98 R HN 0.934 nan 8.270 nan 0.000 0.461 99 H N 3.584 122.636 119.070 -0.029 0.000 2.764 99 H HA 0.023 4.575 4.556 -0.007 0.000 0.341 99 H C 0.088 175.284 175.328 -0.219 0.000 1.072 99 H CA 0.525 56.485 56.048 -0.148 0.000 1.444 99 H CB 0.736 30.415 29.762 -0.138 0.000 1.458 99 H HN 0.877 nan 8.280 nan 0.000 0.572 107 P HA 0.401 nan 4.420 nan 0.000 0.214 107 P C -0.916 175.971 177.300 -0.688 0.000 1.849 107 P CA -0.138 62.562 63.100 -0.667 0.000 1.022 107 P CB -0.789 30.718 31.700 -0.322 0.000 1.912 108 Y N 1.267 121.274 120.300 -0.487 0.000 2.612 108 Y HA 0.295 4.842 4.550 -0.006 0.000 0.250 108 Y C 0.484 176.084 175.900 -0.499 0.000 1.175 108 Y CA -1.062 56.771 58.100 -0.445 0.000 1.205 108 Y CB 0.332 38.663 38.460 -0.214 0.000 1.201 108 Y HN 0.107 nan 8.280 nan 0.000 0.532 109 F N -2.656 116.908 119.950 -0.642 0.000 2.741 109 F HA 0.701 5.224 4.527 -0.007 0.000 0.313 109 F C -1.828 173.488 175.800 -0.806 0.000 1.153 109 F CA -2.510 54.959 58.000 -0.885 0.000 0.931 109 F CB 0.703 39.456 39.000 -0.412 0.000 1.335 109 F HN -0.295 nan 8.300 nan 0.000 0.460 110 F N 0.971 120.989 119.950 0.114 0.000 2.450 110 F HA 0.448 4.971 4.527 -0.006 0.000 0.332 110 F C 0.526 176.426 175.800 0.167 0.000 1.093 110 F CA -0.849 57.131 58.000 -0.034 0.000 1.003 110 F CB 1.280 40.097 39.000 -0.305 0.000 1.151 110 F HN 0.614 nan 8.300 nan 0.000 0.474 111 D N -0.387 120.134 120.400 0.202 0.000 2.479 111 D HA 0.161 4.797 4.640 -0.006 0.000 0.221 111 D C -0.282 176.119 176.300 0.169 0.000 1.104 111 D CA 0.380 54.500 54.000 0.200 0.000 0.849 111 D CB 0.283 41.133 40.800 0.084 0.000 1.072 111 D HN 0.184 nan 8.370 nan 0.000 0.502 112 V N 0.199 120.176 119.914 0.105 0.000 2.841 112 V HA 0.560 4.676 4.120 -0.006 0.000 0.310 112 V C -1.477 174.686 176.094 0.115 0.000 1.090 112 V CA -0.903 61.465 62.300 0.113 0.000 0.930 112 V CB 2.128 33.901 31.823 -0.084 0.000 1.014 112 V HN 0.022 nan 8.190 nan 0.000 0.425 113 W N 1.127 122.397 121.300 -0.049 0.000 2.844 113 W HA 0.784 5.440 4.660 -0.007 0.000 0.340 113 W C 0.583 177.109 176.519 0.011 0.000 1.093 113 W CA -0.474 56.836 57.345 -0.059 0.000 1.212 113 W CB 1.808 31.158 29.460 -0.183 0.000 1.422 113 W HN 0.839 nan 8.180 nan 0.000 0.515 114 G N 0.263 109.245 108.800 0.303 0.000 2.535 114 G HA2 0.459 4.415 3.960 -0.006 0.000 0.282 114 G HA3 0.459 4.415 3.960 -0.006 0.000 0.282 114 G C 0.597 175.748 174.900 0.419 0.000 1.350 114 G CA -0.057 45.206 45.100 0.272 0.000 1.039 114 G HN 0.682 nan 8.290 nan 0.000 0.509 115 A N -1.767 121.229 122.820 0.294 0.000 2.123 115 A HA 0.528 4.845 4.320 -0.006 0.000 0.214 115 A C 1.454 179.173 177.584 0.224 0.000 1.152 115 A CA 1.510 53.718 52.037 0.286 0.000 0.728 115 A CB -0.853 18.233 19.000 0.143 0.000 0.814 115 A HN 2.538 nan 8.150 nan 0.000 0.464 116 G N -2.272 106.583 108.800 0.092 0.000 2.692 116 G HA2 0.190 4.147 3.960 -0.006 0.000 0.686 116 G HA3 0.190 4.147 3.960 -0.006 0.000 0.686 116 G C -0.339 174.505 174.900 -0.093 0.000 1.243 116 G CA -0.154 44.781 45.100 -0.275 0.000 0.782 116 G HN 0.973 nan 8.290 nan 0.000 0.625 117 T N 0.467 115.002 114.554 -0.033 0.000 2.841 117 T HA 0.719 5.065 4.350 -0.006 0.000 0.283 117 T C 0.432 175.139 174.700 0.011 0.000 1.000 117 T CA 0.362 62.463 62.100 0.002 0.000 0.977 117 T CB 1.271 70.162 68.868 0.039 0.000 0.979 117 T HN 0.919 nan 8.240 nan 0.000 0.446 118 T N 3.920 118.467 114.554 -0.012 0.000 2.780 118 T HA 0.515 4.862 4.350 -0.006 0.000 0.294 118 T C -0.360 174.348 174.700 0.013 0.000 0.949 118 T CA -0.361 61.743 62.100 0.007 0.000 1.074 118 T CB 0.645 69.496 68.868 -0.029 0.000 0.910 118 T HN 0.454 nan 8.240 nan 0.000 0.501 119 V N 3.485 123.447 119.914 0.080 0.000 2.495 119 V HA 0.690 4.807 4.120 -0.006 0.000 0.298 119 V C 0.315 176.453 176.094 0.074 0.000 1.031 119 V CA -0.841 61.476 62.300 0.028 0.000 0.871 119 V CB 1.931 33.720 31.823 -0.057 0.000 0.988 119 V HN 0.971 nan 8.190 nan 0.000 0.432 120 T N 2.924 117.500 114.554 0.037 0.000 2.840 120 T HA 0.719 5.065 4.350 -0.006 0.000 0.287 120 T C -0.447 174.313 174.700 0.100 0.000 0.991 120 T CA -0.213 61.937 62.100 0.082 0.000 0.964 120 T CB 1.259 70.160 68.868 0.055 0.000 0.954 120 T HN 1.045 nan 8.240 nan 0.000 0.438 121 A N 3.902 126.798 122.820 0.125 0.000 2.341 121 A HA 0.721 5.038 4.320 -0.006 0.000 0.326 121 A C 0.215 177.881 177.584 0.137 0.000 1.402 121 A CA -0.583 51.521 52.037 0.112 0.000 0.957 121 A CB 0.104 19.166 19.000 0.103 0.000 1.151 121 A HN 1.018 nan 8.150 nan 0.000 0.533 122 S N 0.982 116.773 115.700 0.152 0.000 2.537 122 S HA 0.450 4.916 4.470 -0.006 0.000 0.271 122 S C 0.673 175.339 174.600 0.109 0.000 1.148 122 S CA 0.192 58.487 58.200 0.158 0.000 0.868 122 S CB 1.220 64.615 63.200 0.325 0.000 1.115 122 S HN 1.361 nan 8.310 nan 0.000 0.461 123 S N 2.269 117.989 115.700 0.034 0.000 2.575 123 S HA 0.458 4.925 4.470 -0.006 0.000 0.215 123 S C 0.835 175.405 174.600 -0.050 0.000 0.966 123 S CA 0.194 58.396 58.200 0.004 0.000 0.911 123 S CB -0.169 63.023 63.200 -0.013 0.000 0.780 123 S HN 1.112 nan 8.310 nan 0.000 0.514 124 A N 2.334 125.063 122.820 -0.150 0.000 2.425 124 A HA 0.441 4.758 4.320 -0.006 0.000 0.242 124 A C 0.365 177.854 177.584 -0.159 0.000 1.077 124 A CA -0.297 51.518 52.037 -0.371 0.000 0.781 124 A CB 0.293 18.681 19.000 -1.019 0.000 1.020 124 A HN 0.313 nan 8.150 nan 0.000 0.494 125 K N 1.372 121.705 120.400 -0.112 0.000 2.143 125 K HA 0.281 4.597 4.320 -0.006 0.000 0.272 125 K C -0.085 176.661 176.600 0.243 0.000 1.001 125 K CA -0.150 56.181 56.287 0.073 0.000 0.915 125 K CB 1.016 33.534 32.500 0.030 0.000 1.047 125 K HN 0.715 nan 8.250 nan 0.000 0.458 126 T N 2.578 117.302 114.554 0.284 0.000 2.871 126 T HA 0.076 4.422 4.350 -0.006 0.000 0.296 126 T C -0.045 174.811 174.700 0.261 0.000 0.998 126 T CA 0.522 62.813 62.100 0.319 0.000 1.162 126 T CB 0.095 69.081 68.868 0.197 0.000 0.947 126 T HN 0.388 nan 8.240 nan 0.000 0.536 127 T N 6.583 121.334 114.554 0.328 0.000 2.991 127 T HA 0.456 4.802 4.350 -0.006 0.000 0.303 127 T C -2.655 172.182 174.700 0.228 0.000 1.015 127 T CA -1.220 61.017 62.100 0.229 0.000 1.007 127 T CB 2.089 71.066 68.868 0.182 0.000 1.034 127 T HN 0.301 nan 8.240 nan 0.000 0.446 128 P HA 0.366 nan 4.420 nan 0.000 0.277 128 P C -2.766 174.538 177.300 0.006 0.000 1.240 128 P CA -1.874 61.296 63.100 0.117 0.000 0.798 128 P CB -0.125 31.642 31.700 0.113 0.000 0.979 129 P HA 0.119 nan 4.420 nan 0.000 0.274 129 P C -0.382 176.850 177.300 -0.114 0.000 1.231 129 P CA 0.012 63.063 63.100 -0.082 0.000 0.790 129 P CB 0.451 32.007 31.700 -0.240 0.000 0.951 130 S N 0.704 116.307 115.700 -0.162 0.000 2.480 130 S HA 0.348 4.814 4.470 -0.006 0.000 0.286 130 S C -0.078 174.164 174.600 -0.598 0.000 1.180 130 S CA -0.563 57.396 58.200 -0.402 0.000 1.075 130 S CB 0.531 63.437 63.200 -0.491 0.000 0.996 130 S HN 0.181 nan 8.310 nan 0.000 0.487 131 V N 5.060 124.638 119.914 -0.560 0.000 2.334 131 V HA 0.397 4.514 4.120 -0.006 0.000 0.281 131 V C -1.354 174.534 176.094 -0.342 0.000 1.016 131 V CA -0.651 61.415 62.300 -0.390 0.000 0.832 131 V CB 0.257 31.950 31.823 -0.216 0.000 0.999 131 V HN 0.750 nan 8.190 nan 0.000 0.439 132 Y N 6.253 126.563 120.300 0.016 0.000 2.364 132 Y HA 0.553 5.099 4.550 -0.006 0.000 0.340 132 Y C -2.174 173.750 175.900 0.040 0.000 0.975 132 Y CA -3.460 54.657 58.100 0.029 0.000 1.089 132 Y CB 1.829 40.310 38.460 0.036 0.000 1.192 132 Y HN 0.413 nan 8.280 nan 0.000 0.454 133 P HA 0.151 nan 4.420 nan 0.000 0.280 133 P C -0.980 176.407 177.300 0.146 0.000 1.244 133 P CA -0.223 62.973 63.100 0.160 0.000 0.784 133 P CB 1.378 33.165 31.700 0.146 0.000 0.913 134 L N 3.143 124.448 121.223 0.135 0.000 2.324 134 L HA 0.547 4.883 4.340 -0.006 0.000 0.274 134 L C 0.352 177.238 176.870 0.027 0.000 1.012 134 L CA -0.860 54.033 54.840 0.088 0.000 0.859 134 L CB 0.377 42.494 42.059 0.097 0.000 1.224 134 L HN 0.419 nan 8.230 nan 0.000 0.429 135 A N 5.855 128.694 122.820 0.032 0.000 2.330 135 A HA 0.934 5.250 4.320 -0.006 0.000 0.327 135 A C -2.366 175.232 177.584 0.024 0.000 1.155 135 A CA -1.231 50.807 52.037 0.003 0.000 0.803 135 A CB 0.647 19.735 19.000 0.146 0.000 1.208 135 A HN 0.470 nan 8.150 nan 0.000 0.477 136 P HA 0.421 nan 4.420 nan 0.000 0.271 136 P C 0.827 178.206 177.300 0.131 0.000 1.216 136 P CA 1.231 64.364 63.100 0.054 0.000 0.771 136 P CB 1.270 33.000 31.700 0.051 0.000 0.864 137 G N 2.113 110.969 108.800 0.094 0.000 2.992 137 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.229 137 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.229 137 G C 0.159 175.095 174.900 0.060 0.000 1.969 137 G CA 0.356 45.492 45.100 0.059 0.000 1.603 137 G HN 0.842 nan 8.290 nan 0.000 0.573 138 S N -0.310 115.432 115.700 0.070 0.000 3.605 138 S HA 0.876 5.342 4.470 -0.006 0.000 0.301 138 S C -0.056 174.598 174.600 0.091 0.000 1.083 138 S CA 0.599 58.839 58.200 0.066 0.000 1.109 138 S CB 1.111 64.338 63.200 0.045 0.000 1.364 138 S HN 2.225 nan 8.310 nan 0.000 0.758 139 A N 0.175 123.038 122.820 0.072 0.000 2.317 139 A HA 0.857 5.173 4.320 -0.006 0.000 0.327 139 A C 0.052 177.683 177.584 0.077 0.000 1.178 139 A CA -0.453 51.631 52.037 0.079 0.000 0.817 139 A CB 0.544 19.573 19.000 0.047 0.000 1.189 139 A HN 1.368 nan 8.150 nan 0.000 0.489 140 A N 2.284 125.165 122.820 0.102 0.000 2.401 140 A HA 0.536 4.852 4.320 -0.006 0.000 0.259 140 A C 0.371 177.990 177.584 0.057 0.000 1.103 140 A CA -0.394 51.695 52.037 0.086 0.000 0.789 140 A CB 0.127 19.200 19.000 0.122 0.000 1.035 140 A HN 0.830 nan 8.150 nan 0.000 0.491 141 Q N 0.545 120.371 119.800 0.043 0.000 2.500 141 Q HA 0.213 4.550 4.340 -0.006 0.000 0.215 141 Q C 0.039 176.057 176.000 0.029 0.000 1.062 141 Q CA 0.261 56.083 55.803 0.030 0.000 0.996 141 Q CB 0.118 28.870 28.738 0.023 0.000 1.239 141 Q HN 0.706 nan 8.270 nan 0.000 0.578 142 T N 3.145 117.712 114.554 0.021 0.000 2.752 142 T HA 0.085 4.431 4.350 -0.006 0.000 0.295 142 T C -0.081 174.630 174.700 0.017 0.000 0.923 142 T CA -0.245 61.866 62.100 0.018 0.000 1.112 142 T CB -0.241 68.634 68.868 0.012 0.000 0.884 142 T HN 0.427 nan 8.240 nan 0.000 0.525 143 N N 2.369 121.081 118.700 0.018 0.000 2.621 143 N HA -0.182 4.555 4.740 -0.006 0.000 0.269 143 N C -0.443 175.075 175.510 0.013 0.000 1.154 143 N CA 1.120 54.179 53.050 0.015 0.000 0.696 143 N CB -1.213 37.281 38.487 0.011 0.000 0.878 143 N HN 0.868 nan 8.380 nan 0.000 0.550 144 S N -0.145 115.564 115.700 0.014 0.000 2.711 144 S HA -0.087 4.380 4.470 -0.006 0.000 0.856 144 S C -0.567 174.046 174.600 0.022 0.000 0.760 144 S CA -0.294 57.918 58.200 0.020 0.000 1.585 144 S CB -0.342 62.873 63.200 0.025 0.000 1.138 144 S HN 0.374 nan 8.310 nan 0.000 0.365 145 M N 4.547 124.157 119.600 0.017 0.000 2.456 145 M HA 0.592 5.069 4.480 -0.006 0.000 0.324 145 M C -0.161 176.144 176.300 0.008 0.000 1.124 145 M CA -0.832 54.474 55.300 0.009 0.000 0.959 145 M CB 2.040 34.637 32.600 -0.005 0.000 1.692 145 M HN 0.483 nan 8.290 nan 0.000 0.444 146 V N 2.493 122.410 119.914 0.005 0.000 2.483 146 V HA 0.533 4.650 4.120 -0.006 0.000 0.295 146 V C -0.520 175.507 176.094 -0.112 0.000 1.035 146 V CA 0.030 62.321 62.300 -0.015 0.000 0.896 146 V CB 2.054 33.924 31.823 0.079 0.000 0.986 146 V HN 0.895 nan 8.190 nan 0.000 0.447 147 T N 8.437 122.914 114.554 -0.129 0.000 2.758 147 T HA 0.602 4.949 4.350 -0.006 0.000 0.285 147 T C -0.340 174.210 174.700 -0.249 0.000 0.981 147 T CA -0.113 61.887 62.100 -0.167 0.000 0.965 147 T CB 0.666 69.489 68.868 -0.076 0.000 0.927 147 T HN 0.535 nan 8.240 nan 0.000 0.448 148 L N 1.946 122.954 121.223 -0.358 0.000 2.298 148 L HA 0.986 5.323 4.340 -0.006 0.000 0.268 148 L C 0.681 177.429 176.870 -0.203 0.000 1.010 148 L CA -1.050 53.563 54.840 -0.378 0.000 0.812 148 L CB 1.875 43.573 42.059 -0.601 0.000 1.331 148 L HN 0.748 nan 8.230 nan 0.000 0.450 149 G N -0.923 107.894 108.800 0.028 0.000 2.660 149 G HA2 0.554 4.510 3.960 -0.006 0.000 0.290 149 G HA3 0.554 4.510 3.960 -0.006 0.000 0.290 149 G C -2.247 172.909 174.900 0.426 0.000 1.432 149 G CA -0.309 44.961 45.100 0.283 0.000 0.807 149 G HN 0.570 nan 8.290 nan 0.000 0.485 150 c N 0.190 119.029 118.600 0.398 0.000 2.482 150 c HA 0.650 5.216 4.570 -0.006 0.000 0.317 150 c C -0.431 173.755 174.090 0.159 0.000 1.197 150 c CA -0.613 55.825 56.329 0.182 0.000 1.432 150 c CB 0.708 43.189 42.510 -0.047 0.000 2.062 150 c HN 0.758 nan 8.230 nan 0.000 0.471 151 L N 5.479 126.794 121.223 0.153 0.000 2.257 151 L HA 0.646 4.982 4.340 -0.006 0.000 0.290 151 L C -0.535 176.389 176.870 0.090 0.000 1.044 151 L CA 0.293 55.232 54.840 0.165 0.000 0.810 151 L CB 1.048 43.252 42.059 0.242 0.000 1.193 151 L HN 0.493 nan 8.230 nan 0.000 0.425 152 V N 6.032 125.997 119.914 0.085 0.000 2.293 152 V HA 0.419 4.536 4.120 -0.006 0.000 0.275 152 V C -0.016 176.177 176.094 0.165 0.000 1.021 152 V CA -0.647 61.673 62.300 0.034 0.000 0.815 152 V CB 0.847 32.663 31.823 -0.011 0.000 1.025 152 V HN 0.740 nan 8.190 nan 0.000 0.448 153 K N 3.302 123.754 120.400 0.086 0.000 2.292 153 K HA 0.634 4.951 4.320 -0.006 0.000 0.257 153 K C 0.617 177.295 176.600 0.131 0.000 0.940 153 K CA 0.146 56.517 56.287 0.141 0.000 0.811 153 K CB 1.598 34.208 32.500 0.183 0.000 1.120 153 K HN 0.883 nan 8.250 nan 0.000 0.428 154 G N 3.630 112.488 108.800 0.097 0.000 2.291 154 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.271 154 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.271 154 G C -0.786 174.167 174.900 0.089 0.000 1.099 154 G CA 0.724 45.852 45.100 0.046 0.000 0.919 154 G HN 0.664 nan 8.290 nan 0.000 0.496 155 Y N -1.957 118.363 120.300 0.034 0.000 2.567 155 Y HA 0.894 5.440 4.550 -0.006 0.000 0.333 155 Y C -0.426 175.621 175.900 0.244 0.000 1.106 155 Y CA -2.927 55.155 58.100 -0.031 0.000 1.157 155 Y CB 1.561 39.793 38.460 -0.379 0.000 1.277 155 Y HN 0.442 nan 8.280 nan 0.000 0.490 156 F N 2.942 123.032 119.950 0.233 0.000 2.654 156 F HA 0.557 5.078 4.527 -0.011 0.000 0.314 156 F C -2.963 173.089 175.800 0.420 0.000 1.116 156 F CA -2.151 56.035 58.000 0.310 0.000 1.017 156 F CB 2.224 41.308 39.000 0.140 0.000 1.285 156 F HN 0.443 nan 8.300 nan 0.000 0.448 157 P HA 0.191 nan 4.420 nan 0.000 0.293 157 P C -0.841 176.441 177.300 -0.031 0.000 1.304 157 P CA -0.234 62.393 63.100 -0.788 0.000 0.767 157 P CB 0.921 32.144 31.700 -0.796 0.000 1.247 158 E N 0.195 120.252 120.200 -0.239 0.000 2.422 158 E HA 0.147 4.493 4.350 -0.006 0.000 0.260 158 E C -1.792 174.761 176.600 -0.079 0.000 1.108 158 E CA -0.685 55.628 56.400 -0.146 0.000 0.943 158 E CB -0.430 29.029 29.700 -0.401 0.000 0.961 158 E HN 0.415 nan 8.360 nan 0.000 0.443 159 P HA 0.312 nan 4.420 nan 0.000 0.287 159 P C -0.848 176.450 177.300 -0.003 0.000 1.292 159 P CA -0.663 62.423 63.100 -0.023 0.000 0.879 159 P CB 1.069 32.736 31.700 -0.056 0.000 1.214 160 V N 0.090 119.924 119.914 -0.133 0.000 2.667 160 V HA 0.430 4.547 4.120 -0.006 0.000 0.308 160 V C -0.087 175.914 176.094 -0.155 0.000 1.048 160 V CA -0.202 61.947 62.300 -0.251 0.000 0.928 160 V CB 1.953 33.362 31.823 -0.690 0.000 1.004 160 V HN 0.575 nan 8.190 nan 0.000 0.444 161 T N 4.075 118.546 114.554 -0.138 0.000 2.770 161 T HA 0.530 4.877 4.350 -0.006 0.000 0.283 161 T C -0.583 174.032 174.700 -0.141 0.000 0.988 161 T CA -0.242 61.791 62.100 -0.112 0.000 0.957 161 T CB 1.250 70.067 68.868 -0.086 0.000 0.930 161 T HN 0.345 nan 8.240 nan 0.000 0.443 162 V N 4.723 124.556 119.914 -0.135 0.000 2.417 162 V HA 0.673 4.789 4.120 -0.006 0.000 0.291 162 V C 0.617 176.606 176.094 -0.176 0.000 1.024 162 V CA -0.696 61.487 62.300 -0.195 0.000 0.861 162 V CB 1.497 33.213 31.823 -0.179 0.000 0.985 162 V HN 1.089 nan 8.190 nan 0.000 0.436 163 T N 0.574 114.979 114.554 -0.247 0.000 2.888 163 T HA 0.738 5.084 4.350 -0.006 0.000 0.288 163 T C -1.361 173.130 174.700 -0.348 0.000 1.063 163 T CA -0.784 61.218 62.100 -0.164 0.000 1.010 163 T CB 1.903 70.732 68.868 -0.066 0.000 1.214 163 T HN 0.441 nan 8.240 nan 0.000 0.533 164 W N 0.646 121.931 121.300 -0.026 0.000 2.683 164 W HA 0.549 5.205 4.660 -0.006 0.000 0.329 164 W C -0.222 176.291 176.519 -0.010 0.000 1.037 164 W CA -0.470 56.863 57.345 -0.019 0.000 1.232 164 W CB 1.083 30.526 29.460 -0.028 0.000 1.390 164 W HN 0.806 nan 8.180 nan 0.000 0.465 165 N N 2.129 120.957 118.700 0.213 0.000 2.714 165 N HA -0.244 4.493 4.740 -0.006 0.000 0.253 165 N C 0.431 175.985 175.510 0.074 0.000 1.024 165 N CA 1.689 54.818 53.050 0.132 0.000 0.726 165 N CB -1.526 37.047 38.487 0.143 0.000 0.908 165 N HN 0.575 nan 8.380 nan 0.000 0.542 166 S N -3.427 112.292 115.700 0.033 0.000 3.146 166 S HA -0.223 4.243 4.470 -0.006 0.000 0.285 166 S C 1.346 175.955 174.600 0.016 0.000 1.293 166 S CA 2.176 60.382 58.200 0.009 0.000 1.137 166 S CB -1.371 61.836 63.200 0.010 0.000 1.357 166 S HN 1.654 nan 8.310 nan 0.000 0.678 167 G N -0.603 108.222 108.800 0.041 0.000 2.260 167 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.179 167 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.179 167 G C 0.753 175.682 174.900 0.048 0.000 1.002 167 G CA 0.720 45.845 45.100 0.041 0.000 0.677 167 G HN 1.456 nan 8.290 nan 0.000 0.486 168 S N -0.352 115.381 115.700 0.054 0.000 2.461 168 S HA 0.354 4.820 4.470 -0.006 0.000 0.228 168 S C 1.058 175.687 174.600 0.048 0.000 1.005 168 S CA 0.194 58.421 58.200 0.045 0.000 0.942 168 S CB 0.084 63.308 63.200 0.041 0.000 0.776 168 S HN 0.430 nan 8.310 nan 0.000 0.514 169 L N 2.830 124.099 121.223 0.077 0.000 2.261 169 L HA 0.363 4.699 4.340 -0.006 0.000 0.289 169 L C 0.867 177.772 176.870 0.059 0.000 1.059 169 L CA -0.214 54.661 54.840 0.058 0.000 0.816 169 L CB 1.397 43.500 42.059 0.075 0.000 1.191 169 L HN 0.471 nan 8.230 nan 0.000 0.431 170 S N -0.801 114.905 115.700 0.010 0.000 2.818 170 S HA 0.076 4.543 4.470 -0.006 0.000 0.251 170 S C 0.656 175.226 174.600 -0.050 0.000 1.083 170 S CA -0.201 57.999 58.200 -0.000 0.000 0.871 170 S CB 0.262 63.463 63.200 0.003 0.000 0.831 170 S HN 0.527 nan 8.310 nan 0.000 0.470 171 S N 1.357 117.020 115.700 -0.061 0.000 2.572 171 S HA 0.532 4.998 4.470 -0.006 0.000 0.279 171 S C 1.302 175.818 174.600 -0.141 0.000 1.341 171 S CA 0.112 58.258 58.200 -0.090 0.000 1.043 171 S CB 0.189 63.350 63.200 -0.065 0.000 0.887 171 S HN 1.708 nan 8.310 nan 0.000 0.516 172 G N -0.098 108.593 108.800 -0.183 0.000 2.153 172 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.252 172 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.252 172 G C 0.016 174.717 174.900 -0.333 0.000 0.994 172 G CA 0.179 45.138 45.100 -0.234 0.000 0.698 172 G HN 1.883 nan 8.290 nan 0.000 0.521 173 V N -0.160 119.541 119.914 -0.354 0.000 2.532 173 V HA 0.813 4.929 4.120 -0.006 0.000 0.295 173 V C -0.268 175.541 176.094 -0.475 0.000 1.041 173 V CA -1.151 60.952 62.300 -0.328 0.000 0.926 173 V CB 1.463 33.205 31.823 -0.135 0.000 0.992 173 V HN 0.311 nan 8.190 nan 0.000 0.457 174 H N 3.666 122.644 119.070 -0.154 0.000 2.762 174 H HA 0.419 4.971 4.556 -0.006 0.000 0.310 174 H C -0.631 174.426 175.328 -0.452 0.000 1.004 174 H CA -0.389 55.429 56.048 -0.384 0.000 1.267 174 H CB 1.682 31.131 29.762 -0.520 0.000 1.437 174 H HN 0.754 nan 8.280 nan 0.000 0.498 175 T N 5.136 119.542 114.554 -0.246 0.000 2.743 175 T HA 0.281 4.627 4.350 -0.006 0.000 0.292 175 T C 0.265 174.848 174.700 -0.194 0.000 0.972 175 T CA -0.481 61.554 62.100 -0.109 0.000 0.967 175 T CB -0.031 68.847 68.868 0.017 0.000 0.926 175 T HN 0.180 nan 8.240 nan 0.000 0.459 176 F N 3.788 123.808 119.950 0.117 0.000 2.384 176 F HA 0.392 4.915 4.527 -0.007 0.000 0.338 176 F C -1.691 174.162 175.800 0.088 0.000 1.103 176 F CA -2.640 55.417 58.000 0.095 0.000 1.157 176 F CB 0.042 39.093 39.000 0.085 0.000 1.167 176 F HN 0.327 nan 8.300 nan 0.000 0.529 177 P HA 0.061 nan 4.420 nan 0.000 0.264 177 P C -0.640 176.773 177.300 0.188 0.000 1.183 177 P CA -0.133 63.066 63.100 0.165 0.000 0.763 177 P CB 0.342 32.127 31.700 0.142 0.000 0.807 178 A N 3.051 125.970 122.820 0.165 0.000 2.406 178 A HA 0.360 4.676 4.320 -0.006 0.000 0.243 178 A C -0.152 177.568 177.584 0.227 0.000 1.082 178 A CA -0.043 52.117 52.037 0.205 0.000 0.786 178 A CB 0.136 19.235 19.000 0.165 0.000 1.029 178 A HN 0.383 nan 8.150 nan 0.000 0.495 179 V N 2.747 122.794 119.914 0.222 0.000 2.604 179 V HA 0.353 4.470 4.120 -0.006 0.000 0.305 179 V C -0.198 175.957 176.094 0.102 0.000 1.043 179 V CA -0.715 61.681 62.300 0.159 0.000 0.888 179 V CB 1.613 33.487 31.823 0.086 0.000 0.995 179 V HN 0.808 nan 8.190 nan 0.000 0.429 180 L N 4.856 126.086 121.223 0.012 0.000 2.289 180 L HA 0.639 4.976 4.340 -0.006 0.000 0.285 180 L C -0.563 176.211 176.870 -0.160 0.000 1.049 180 L CA 0.128 54.821 54.840 -0.244 0.000 0.804 180 L CB 1.350 43.241 42.059 -0.281 0.000 1.195 180 L HN 0.933 nan 8.230 nan 0.000 0.428 181 Q N 2.910 122.591 119.800 -0.197 0.000 2.281 181 Q HA 0.200 4.537 4.340 -0.006 0.000 0.263 181 Q C -0.377 175.532 176.000 -0.152 0.000 0.989 181 Q CA -0.404 55.320 55.803 -0.132 0.000 0.852 181 Q CB 1.707 30.396 28.738 -0.081 0.000 1.337 181 Q HN 0.761 nan 8.270 nan 0.000 0.418 182 S N 3.819 119.439 115.700 -0.133 0.000 3.559 182 S HA -0.172 4.294 4.470 -0.006 0.000 0.369 182 S C -0.392 174.091 174.600 -0.194 0.000 0.987 182 S CA 1.282 59.402 58.200 -0.135 0.000 1.187 182 S CB -1.078 62.064 63.200 -0.097 0.000 0.914 182 S HN 0.959 nan 8.310 nan 0.000 0.480 183 D N -1.874 118.368 120.400 -0.264 0.000 3.079 183 D HA -0.196 4.440 4.640 -0.006 0.000 0.214 183 D C -0.127 175.923 176.300 -0.416 0.000 1.145 183 D CA 1.550 55.301 54.000 -0.416 0.000 0.958 183 D CB -1.195 39.336 40.800 -0.448 0.000 1.117 183 D HN 0.623 nan 8.370 nan 0.000 0.416 184 L N -0.244 120.794 121.223 -0.309 0.000 2.381 184 L HA 0.497 4.833 4.340 -0.006 0.000 0.268 184 L C -0.234 176.406 176.870 -0.383 0.000 0.997 184 L CA -1.069 53.632 54.840 -0.231 0.000 0.818 184 L CB 1.447 43.433 42.059 -0.122 0.000 1.310 184 L HN -0.225 nan 8.230 nan 0.000 0.416 185 Y N 0.183 120.288 120.300 -0.325 0.000 2.352 185 Y HA 0.537 5.082 4.550 -0.008 0.000 0.326 185 Y C 0.316 175.919 175.900 -0.495 0.000 1.166 185 Y CA -0.402 57.382 58.100 -0.527 0.000 1.182 185 Y CB 2.103 39.961 38.460 -1.003 0.000 1.216 185 Y HN 0.386 nan 8.280 nan 0.000 0.474 186 T N 4.588 119.138 114.554 -0.007 0.000 2.886 186 T HA 0.617 4.964 4.350 -0.006 0.000 0.292 186 T C -1.461 173.364 174.700 0.208 0.000 1.012 186 T CA -0.696 61.476 62.100 0.121 0.000 0.982 186 T CB 1.263 70.184 68.868 0.088 0.000 1.018 186 T HN 0.572 nan 8.240 nan 0.000 0.451 187 L N 1.303 122.694 121.223 0.281 0.000 2.409 187 L HA 0.878 5.215 4.340 -0.006 0.000 0.262 187 L C -1.015 175.988 176.870 0.222 0.000 0.992 187 L CA -0.351 54.648 54.840 0.266 0.000 0.817 187 L CB 2.243 44.487 42.059 0.309 0.000 1.350 187 L HN 0.609 nan 8.230 nan 0.000 0.411 188 S N 1.416 117.273 115.700 0.261 0.000 2.536 188 S HA 0.673 5.139 4.470 -0.006 0.000 0.298 188 S C -1.177 173.686 174.600 0.438 0.000 1.083 188 S CA -0.470 57.907 58.200 0.294 0.000 0.995 188 S CB 1.870 65.197 63.200 0.211 0.000 1.058 188 S HN 0.645 nan 8.310 nan 0.000 0.488 189 S N 1.929 117.859 115.700 0.383 0.000 2.532 189 S HA 0.684 5.150 4.470 -0.006 0.000 0.299 189 S C -0.618 174.281 174.600 0.499 0.000 1.105 189 S CA -0.629 57.830 58.200 0.430 0.000 1.018 189 S CB 0.800 64.232 63.200 0.386 0.000 1.021 189 S HN 0.768 nan 8.310 nan 0.000 0.483 190 S N 3.094 119.034 115.700 0.399 0.000 2.537 190 S HA 0.836 5.302 4.470 -0.006 0.000 0.301 190 S C -0.704 173.836 174.600 -0.099 0.000 1.092 190 S CA -0.718 57.603 58.200 0.203 0.000 1.048 190 S CB 1.609 64.973 63.200 0.273 0.000 1.053 190 S HN 0.810 nan 8.310 nan 0.000 0.501 191 V N 1.774 121.424 119.914 -0.440 0.000 2.709 191 V HA 0.715 4.831 4.120 -0.006 0.000 0.308 191 V C -1.025 174.813 176.094 -0.427 0.000 1.062 191 V CA -0.174 61.729 62.300 -0.661 0.000 0.901 191 V CB 2.309 33.258 31.823 -1.457 0.000 1.003 191 V HN 1.138 nan 8.190 nan 0.000 0.425 192 T N 6.135 120.513 114.554 -0.294 0.000 2.786 192 T HA 0.679 5.026 4.350 -0.006 0.000 0.283 192 T C -0.602 174.000 174.700 -0.164 0.000 0.992 192 T CA -0.340 61.649 62.100 -0.185 0.000 0.954 192 T CB 1.250 70.063 68.868 -0.090 0.000 0.934 192 T HN 1.068 nan 8.240 nan 0.000 0.440 193 V N 1.460 121.295 119.914 -0.132 0.000 3.040 193 V HA 0.792 4.908 4.120 -0.006 0.000 0.312 193 V C -3.100 172.984 176.094 -0.016 0.000 1.115 193 V CA -3.456 58.799 62.300 -0.075 0.000 0.998 193 V CB 1.728 33.509 31.823 -0.070 0.000 1.042 193 V HN 0.440 nan 8.190 nan 0.000 0.433 194 P HA 0.153 nan 4.420 nan 0.000 0.265 194 P C 0.865 178.201 177.300 0.061 0.000 1.187 194 P CA 0.443 63.558 63.100 0.025 0.000 0.766 194 P CB 0.605 32.318 31.700 0.022 0.000 0.820 195 S N 0.926 116.664 115.700 0.064 0.000 2.442 195 S HA -0.124 4.342 4.470 -0.006 0.000 0.236 195 S C 1.491 176.142 174.600 0.084 0.000 1.007 195 S CA 1.615 59.872 58.200 0.096 0.000 0.965 195 S CB -0.674 62.570 63.200 0.073 0.000 0.773 195 S HN 0.632 nan 8.310 nan 0.000 0.504 196 S N 0.392 116.125 115.700 0.056 0.000 2.593 196 S HA 0.082 4.548 4.470 -0.006 0.000 0.217 196 S C 1.395 176.023 174.600 0.047 0.000 0.966 196 S CA 0.211 58.434 58.200 0.038 0.000 0.914 196 S CB -0.261 62.952 63.200 0.023 0.000 0.776 196 S HN 0.401 nan 8.310 nan 0.000 0.523 197 T N 0.435 115.038 114.554 0.081 0.000 2.866 197 T HA 0.100 4.447 4.350 -0.006 0.000 0.250 197 T C -0.035 174.760 174.700 0.159 0.000 1.033 197 T CA 0.444 62.605 62.100 0.102 0.000 1.145 197 T CB -0.116 68.812 68.868 0.101 0.000 0.866 197 T HN 0.676 nan 8.240 nan 0.000 0.434 198 W N 3.541 124.837 121.300 -0.007 0.000 2.632 198 W HA 0.464 5.120 4.660 -0.005 0.000 0.328 198 W C -2.430 174.091 176.519 0.003 0.000 1.044 198 W CA -2.291 55.054 57.345 0.001 0.000 1.225 198 W CB 1.678 31.135 29.460 -0.005 0.000 1.396 198 W HN -0.111 nan 8.180 nan 0.000 0.499 199 P HA 0.029 nan 4.420 nan 0.000 0.258 199 P C 0.931 177.984 177.300 -0.413 0.000 1.416 199 P CA 0.454 62.898 63.100 -1.093 0.000 0.927 199 P CB 0.316 31.185 31.700 -1.386 0.000 1.444 200 S N -0.500 115.074 115.700 -0.210 0.000 2.368 200 S HA -0.108 4.358 4.470 -0.006 0.000 0.225 200 S C 0.772 175.339 174.600 -0.055 0.000 1.030 200 S CA 0.772 58.908 58.200 -0.107 0.000 0.999 200 S CB -0.722 62.443 63.200 -0.059 0.000 0.844 200 S HN 0.269 nan 8.310 nan 0.000 0.459 201 E N 1.642 121.839 120.200 -0.006 0.000 2.202 201 E HA 0.434 4.780 4.350 -0.006 0.000 0.272 201 E C -0.452 176.216 176.600 0.114 0.000 0.951 201 E CA -0.589 55.839 56.400 0.047 0.000 0.813 201 E CB 1.516 31.253 29.700 0.062 0.000 1.151 201 E HN 0.416 nan 8.360 nan 0.000 0.398 202 T N -1.315 113.312 114.554 0.122 0.000 2.919 202 T HA 0.286 4.632 4.350 -0.006 0.000 0.302 202 T C -0.052 174.799 174.700 0.252 0.000 1.031 202 T CA -0.666 61.547 62.100 0.188 0.000 1.127 202 T CB 0.504 69.450 68.868 0.130 0.000 0.952 202 T HN 0.119 nan 8.240 nan 0.000 0.540 203 V N 4.173 124.298 119.914 0.351 0.000 2.380 203 V HA 0.579 4.696 4.120 -0.006 0.000 0.286 203 V C 0.381 176.680 176.094 0.341 0.000 1.015 203 V CA -0.664 61.819 62.300 0.306 0.000 0.834 203 V CB 1.401 33.337 31.823 0.187 0.000 1.009 203 V HN 1.270 nan 8.190 nan 0.000 0.428 204 T N 2.157 116.895 114.554 0.307 0.000 2.824 204 T HA 0.491 4.838 4.350 -0.006 0.000 0.282 204 T C -0.193 174.532 174.700 0.042 0.000 0.993 204 T CA -0.663 61.548 62.100 0.185 0.000 0.967 204 T CB 1.251 70.175 68.868 0.093 0.000 0.960 204 T HN 0.914 nan 8.240 nan 0.000 0.441 205 c N 4.058 122.481 118.600 -0.294 0.000 2.388 205 c HA 0.738 5.304 4.570 -0.006 0.000 0.362 205 c C -0.181 173.633 174.090 -0.459 0.000 1.266 205 c CA -0.811 55.001 56.329 -0.862 0.000 2.028 205 c CB -1.256 40.334 42.510 -1.533 0.000 2.440 205 c HN 0.956 nan 8.230 nan 0.000 0.547 206 N N 2.766 121.211 118.700 -0.425 0.000 2.476 206 N HA 0.549 5.285 4.740 -0.006 0.000 0.257 206 N C -1.184 174.172 175.510 -0.257 0.000 0.970 206 N CA -0.550 52.348 53.050 -0.253 0.000 0.938 206 N CB 1.821 40.211 38.487 -0.163 0.000 1.144 206 N HN 0.609 nan 8.380 nan 0.000 0.500 207 V N 1.318 121.101 119.914 -0.218 0.000 2.370 207 V HA 0.737 4.853 4.120 -0.006 0.000 0.283 207 V C -0.084 175.921 176.094 -0.149 0.000 1.023 207 V CA -0.773 61.405 62.300 -0.203 0.000 0.857 207 V CB 1.004 32.694 31.823 -0.221 0.000 0.985 207 V HN 0.793 nan 8.190 nan 0.000 0.443 208 A N 3.705 126.445 122.820 -0.133 0.000 2.303 208 A HA 0.633 4.949 4.320 -0.006 0.000 0.320 208 A C -0.478 177.069 177.584 -0.063 0.000 1.192 208 A CA -0.480 51.503 52.037 -0.090 0.000 0.821 208 A CB 0.533 19.483 19.000 -0.083 0.000 1.188 208 A HN 0.966 nan 8.150 nan 0.000 0.492 209 H N 4.780 123.754 119.070 -0.160 0.000 2.736 209 H HA 0.289 4.841 4.556 -0.007 0.000 0.271 209 H C -2.275 172.994 175.328 -0.098 0.000 1.184 209 H CA -1.929 54.022 56.048 -0.162 0.000 1.378 209 H CB 1.577 31.236 29.762 -0.172 0.000 1.428 209 H HN 0.388 nan 8.280 nan 0.000 0.500 210 P HA -0.103 nan 4.420 nan 0.000 0.217 210 P C 1.411 178.522 177.300 -0.316 0.000 1.150 210 P CA 1.416 64.376 63.100 -0.234 0.000 0.832 210 P CB 0.216 31.817 31.700 -0.166 0.000 0.787 211 A N 0.111 122.610 122.820 -0.535 0.000 2.024 211 A HA -0.166 4.150 4.320 -0.006 0.000 0.220 211 A C 2.069 179.481 177.584 -0.288 0.000 1.164 211 A CA 2.240 54.028 52.037 -0.414 0.000 0.643 211 A CB -1.309 17.433 19.000 -0.430 0.000 0.806 211 A HN 0.368 nan 8.150 nan 0.000 0.451 212 S N -2.398 113.101 115.700 -0.334 0.000 2.593 212 S HA 0.317 4.784 4.470 -0.006 0.000 0.236 212 S C 0.453 175.035 174.600 -0.030 0.000 0.991 212 S CA 0.660 58.837 58.200 -0.039 0.000 0.963 212 S CB -0.268 63.055 63.200 0.205 0.000 0.865 212 S HN 0.740 nan 8.310 nan 0.000 0.488 213 S N 0.981 116.629 115.700 -0.086 0.000 3.631 213 S HA -0.125 4.342 4.470 -0.006 0.000 0.366 213 S C -0.040 174.543 174.600 -0.028 0.000 0.993 213 S CA 0.992 59.159 58.200 -0.056 0.000 1.167 213 S CB -2.226 60.952 63.200 -0.037 0.000 0.909 213 S HN 0.792 nan 8.310 nan 0.000 0.478 214 T N 1.479 116.023 114.554 -0.017 0.000 2.841 214 T HA 0.613 4.959 4.350 -0.006 0.000 0.283 214 T C -0.277 174.412 174.700 -0.019 0.000 1.000 214 T CA -0.727 61.374 62.100 0.002 0.000 0.977 214 T CB 2.127 71.021 68.868 0.045 0.000 0.979 214 T HN 0.354 nan 8.240 nan 0.000 0.446 215 K N 2.150 122.530 120.400 -0.032 0.000 2.378 215 K HA 0.732 5.049 4.320 -0.006 0.000 0.252 215 K C -1.766 174.801 176.600 -0.056 0.000 0.931 215 K CA -0.693 55.563 56.287 -0.052 0.000 0.794 215 K CB 1.562 34.031 32.500 -0.051 0.000 1.181 215 K HN 0.383 nan 8.250 nan 0.000 0.425 216 V N 3.487 123.353 119.914 -0.080 0.000 2.577 216 V HA 0.293 4.409 4.120 -0.006 0.000 0.303 216 V C -1.192 174.843 176.094 -0.099 0.000 1.042 216 V CA -0.940 61.311 62.300 -0.081 0.000 0.872 216 V CB 1.923 33.689 31.823 -0.095 0.000 0.998 216 V HN 0.821 nan 8.190 nan 0.000 0.423 217 D N 3.900 124.256 120.400 -0.074 0.000 2.329 217 D HA 0.383 5.019 4.640 -0.006 0.000 0.232 217 D C -0.402 175.864 176.300 -0.055 0.000 1.088 217 D CA -0.514 53.441 54.000 -0.076 0.000 0.835 217 D CB 2.416 43.189 40.800 -0.045 0.000 1.078 217 D HN 0.285 nan 8.370 nan 0.000 0.495 218 K N 2.015 122.368 120.400 -0.077 0.000 2.389 218 K HA 0.154 4.470 4.320 -0.006 0.000 0.261 218 K C -0.390 176.223 176.600 0.023 0.000 1.014 218 K CA -0.676 55.595 56.287 -0.026 0.000 0.920 218 K CB 1.031 33.508 32.500 -0.039 0.000 1.149 218 K HN 0.110 nan 8.250 nan 0.000 0.444 219 K N 5.168 125.610 120.400 0.069 0.000 2.368 219 K HA 0.157 4.473 4.320 -0.006 0.000 0.282 219 K C -0.292 176.417 176.600 0.181 0.000 1.035 219 K CA -0.447 55.920 56.287 0.133 0.000 0.973 219 K CB 0.467 33.040 32.500 0.122 0.000 0.957 219 K HN 0.499 nan 8.250 nan 0.000 0.474 220 I N 6.529 127.253 120.570 0.256 0.000 2.337 220 I HA 0.076 4.242 4.170 -0.006 0.000 0.291 220 I C 0.243 176.640 176.117 0.466 0.000 1.046 220 I CA -0.473 60.998 61.300 0.286 0.000 1.324 220 I CB 0.319 38.417 38.000 0.163 0.000 1.409 220 I HN 0.354 nan 8.210 nan 0.000 0.494 221 V N 5.498 125.633 119.914 0.369 0.000 2.667 221 V HA 0.671 4.787 4.120 -0.006 0.000 0.308 221 V C -2.567 173.756 176.094 0.381 0.000 1.048 221 V CA -2.376 60.124 62.300 0.334 0.000 0.928 221 V CB 1.375 33.300 31.823 0.170 0.000 1.004 221 V HN 0.489 nan 8.190 nan 0.000 0.444 222 P HA 0.294 nan 4.420 nan 0.000 0.268 222 P C -0.310 177.086 177.300 0.160 0.000 1.204 222 P CA -0.159 63.090 63.100 0.248 0.000 0.768 222 P CB 0.367 32.053 31.700 -0.023 0.000 0.842 223 R N 0.000 120.599 120.500 0.166 0.000 2.786 223 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 223 R CA 0.000 56.165 56.100 0.108 0.000 0.921 223 R CB 0.000 30.360 30.300 0.101 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535