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 2zd9_1_A DATA FIRST_RESID 11 DATA SEQUENCE APLNAVLAAP GLLAVAALTI PDMSGRSRLA LAALLAVIWG AYLLQLAATL DATA SEQUENCE LKRRAGVVRD RTPKIAIDVL AVLVPLAAFL LDGSPDWSLY CAVWLLKPLR DATA SEQUENCE DSTFFPVLGR VLANEARNLI GVTTLFGVVL FAVALAAYVI ERDIQPEKFG DATA SEQUENCE SIPQAMWWAV VTLSTTGYGD TIPQSFAGRV LAGAVMMSGI GIFGLWAGIL DATA SEQUENCE ATGFYQEVRR GDFVRNWQLV AAV 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.596 177.584 0.021 0.000 1.274 11 A CA 0.000 52.047 52.037 0.016 0.000 0.836 11 A CB 0.000 19.012 19.000 0.020 0.000 0.831 12 P HA 0.607 nan 4.420 nan 0.000 0.283 12 P C 0.264 177.578 177.300 0.024 0.000 1.412 12 P CA -0.105 63.014 63.100 0.031 0.000 0.912 12 P CB 0.830 32.553 31.700 0.038 0.000 1.132 13 L N 1.358 122.594 121.223 0.022 0.000 2.168 13 L HA 0.012 4.352 4.340 0.001 0.000 0.203 13 L C 2.129 179.010 176.870 0.018 0.000 1.078 13 L CA 0.606 55.452 54.840 0.010 0.000 0.780 13 L CB -0.438 41.623 42.059 0.003 0.000 0.939 13 L HN 0.290 nan 8.230 nan 0.000 0.451 14 N N 0.446 119.178 118.700 0.053 0.000 2.216 14 N HA -0.098 4.642 4.740 0.001 0.000 0.183 14 N C 1.846 177.433 175.510 0.128 0.000 1.017 14 N CA 1.397 54.520 53.050 0.123 0.000 0.861 14 N CB 0.080 38.641 38.487 0.124 0.000 0.986 14 N HN 0.274 nan 8.380 nan 0.000 0.428 15 A N 0.710 123.578 122.820 0.081 0.000 1.969 15 A HA -0.036 4.284 4.320 0.001 0.000 0.218 15 A C 2.432 180.054 177.584 0.064 0.000 1.169 15 A CA 0.900 52.984 52.037 0.078 0.000 0.635 15 A CB -0.476 18.564 19.000 0.065 0.000 0.810 15 A HN 0.094 nan 8.150 nan 0.000 0.445 16 V N 0.061 119.996 119.914 0.035 0.000 2.427 16 V HA -0.205 3.916 4.120 0.001 0.000 0.248 16 V C 2.438 178.528 176.094 -0.007 0.000 1.051 16 V CA 1.710 64.018 62.300 0.013 0.000 1.048 16 V CB -0.714 31.107 31.823 -0.003 0.000 0.666 16 V HN 0.568 nan 8.190 nan 0.000 0.456 17 L N 0.208 121.405 121.223 -0.043 0.000 2.201 17 L HA -0.072 4.269 4.340 0.001 0.000 0.212 17 L C 2.634 179.449 176.870 -0.090 0.000 1.105 17 L CA 1.268 56.016 54.840 -0.153 0.000 0.775 17 L CB -0.711 41.109 42.059 -0.397 0.000 0.913 17 L HN 0.336 nan 8.230 nan 0.000 0.440 18 A N 0.119 122.984 122.820 0.074 0.000 1.968 18 A HA -0.052 4.268 4.320 0.001 0.000 0.217 18 A C 2.587 180.265 177.584 0.156 0.000 1.169 18 A CA 1.306 53.451 52.037 0.180 0.000 0.638 18 A CB -0.537 18.599 19.000 0.226 0.000 0.812 18 A HN 0.349 nan 8.150 nan 0.000 0.446 19 A N 0.785 123.663 122.820 0.096 0.000 1.869 19 A HA -0.133 4.188 4.320 0.001 0.000 0.218 19 A C 0.197 177.832 177.584 0.085 0.000 1.203 19 A CA 2.160 54.245 52.037 0.081 0.000 0.638 19 A CB -1.813 17.217 19.000 0.051 0.000 0.831 19 A HN 0.479 nan 8.150 nan 0.000 0.450 20 P HA 0.068 nan 4.420 nan 0.000 0.231 20 P C 1.524 178.900 177.300 0.126 0.000 1.168 20 P CA 1.212 64.357 63.100 0.075 0.000 0.779 20 P CB -0.286 31.442 31.700 0.048 0.000 0.844 21 G N 0.391 109.300 108.800 0.182 0.000 2.404 21 G HA2 -0.183 3.777 3.960 0.001 0.000 0.215 21 G HA3 -0.183 3.777 3.960 0.001 0.000 0.215 21 G C 1.439 176.549 174.900 0.349 0.000 1.174 21 G CA 0.432 45.748 45.100 0.360 0.000 0.780 21 G HN 0.209 nan 8.290 nan 0.000 0.537 22 L N 0.006 121.399 121.223 0.282 0.000 2.083 22 L HA 0.035 4.376 4.340 0.001 0.000 0.209 22 L C 2.827 179.754 176.870 0.096 0.000 1.083 22 L CA 0.478 55.424 54.840 0.177 0.000 0.752 22 L CB -0.359 41.791 42.059 0.151 0.000 0.899 22 L HN 0.154 nan 8.230 nan 0.000 0.433 23 L N -0.470 120.807 121.223 0.091 0.000 2.275 23 L HA -0.147 4.193 4.340 0.001 0.000 0.215 23 L C 2.750 179.646 176.870 0.043 0.000 1.119 23 L CA 0.789 55.662 54.840 0.054 0.000 0.790 23 L CB -0.591 41.499 42.059 0.051 0.000 0.919 23 L HN 0.245 nan 8.230 nan 0.000 0.443 24 A N -0.493 122.369 122.820 0.070 0.000 1.968 24 A HA -0.076 4.245 4.320 0.001 0.000 0.217 24 A C 2.269 179.847 177.584 -0.011 0.000 1.169 24 A CA 1.101 53.169 52.037 0.052 0.000 0.638 24 A CB -0.458 18.608 19.000 0.110 0.000 0.812 24 A HN 0.186 nan 8.150 nan 0.000 0.446 25 V N -0.071 119.830 119.914 -0.022 0.000 2.358 25 V HA -0.210 3.910 4.120 0.001 0.000 0.246 25 V C 3.021 179.057 176.094 -0.098 0.000 1.047 25 V CA 1.800 64.035 62.300 -0.108 0.000 1.035 25 V CB -1.287 30.470 31.823 -0.110 0.000 0.658 25 V HN 0.583 nan 8.190 nan 0.000 0.452 26 A N 0.405 123.195 122.820 -0.050 0.000 1.858 26 A HA -0.121 4.200 4.320 0.001 0.000 0.216 26 A C 2.420 179.977 177.584 -0.044 0.000 1.190 26 A CA 2.133 54.144 52.037 -0.043 0.000 0.617 26 A CB -0.983 18.007 19.000 -0.017 0.000 0.827 26 A HN 0.583 nan 8.150 nan 0.000 0.443 27 A N -0.969 121.834 122.820 -0.030 0.000 2.070 27 A HA -0.015 4.306 4.320 0.001 0.000 0.220 27 A C 2.094 179.652 177.584 -0.043 0.000 1.159 27 A CA 1.467 53.489 52.037 -0.025 0.000 0.656 27 A CB -0.513 18.484 19.000 -0.006 0.000 0.800 27 A HN 0.553 nan 8.150 nan 0.000 0.453 28 L N -0.176 121.002 121.223 -0.075 0.000 2.395 28 L HA -0.048 4.292 4.340 0.001 0.000 0.218 28 L C 2.451 179.256 176.870 -0.109 0.000 1.130 28 L CA 1.619 56.396 54.840 -0.106 0.000 0.826 28 L CB -0.032 41.913 42.059 -0.189 0.000 0.941 28 L HN 0.588 nan 8.230 nan 0.000 0.451 29 T N -3.078 111.419 114.554 -0.096 0.000 3.065 29 T HA 0.178 4.528 4.350 0.001 0.000 0.252 29 T C 0.834 175.500 174.700 -0.056 0.000 1.099 29 T CA -0.219 61.829 62.100 -0.085 0.000 1.063 29 T CB -0.406 68.410 68.868 -0.086 0.000 0.948 29 T HN 0.084 nan 8.240 nan 0.000 0.506 30 I N 3.551 124.094 120.570 -0.044 0.000 2.533 30 I HA 0.238 4.409 4.170 0.001 0.000 0.284 30 I C -2.113 173.989 176.117 -0.026 0.000 1.109 30 I CA -2.146 59.136 61.300 -0.030 0.000 1.412 30 I CB 0.349 38.336 38.000 -0.022 0.000 1.396 30 I HN 0.062 nan 8.210 nan 0.000 0.543 31 P HA 0.141 nan 4.420 nan 0.000 0.274 31 P C -0.587 176.706 177.300 -0.012 0.000 1.237 31 P CA -0.111 62.979 63.100 -0.017 0.000 0.793 31 P CB 0.413 32.103 31.700 -0.016 0.000 0.977 32 D N -0.845 119.550 120.400 -0.009 0.000 2.746 32 D HA -0.126 4.514 4.640 0.001 0.000 0.236 32 D C -0.420 175.878 176.300 -0.004 0.000 1.129 32 D CA 1.008 55.004 54.000 -0.005 0.000 0.691 32 D CB -0.811 39.987 40.800 -0.005 0.000 1.077 32 D HN 0.290 nan 8.370 nan 0.000 0.432 33 M N 0.371 119.968 119.600 -0.005 0.000 2.300 33 M HA 0.189 4.669 4.480 0.001 0.000 0.348 33 M C 0.779 177.080 176.300 0.002 0.000 1.151 33 M CA -0.446 54.853 55.300 -0.002 0.000 1.046 33 M CB 1.702 34.298 32.600 -0.005 0.000 1.647 33 M HN 0.024 nan 8.290 nan 0.000 0.451 34 S N 1.450 117.153 115.700 0.005 0.000 2.560 34 S HA 0.189 4.660 4.470 0.001 0.000 0.284 34 S C 1.307 175.914 174.600 0.012 0.000 1.327 34 S CA -0.181 58.023 58.200 0.008 0.000 1.055 34 S CB 0.545 63.750 63.200 0.009 0.000 0.868 34 S HN 0.909 nan 8.310 nan 0.000 0.506 35 G N 1.465 110.273 108.800 0.013 0.000 2.432 35 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 35 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 35 G C 1.414 176.327 174.900 0.022 0.000 1.135 35 G CA 0.586 45.696 45.100 0.017 0.000 0.767 35 G HN 0.766 nan 8.290 nan 0.000 0.550 36 R N 0.015 120.527 120.500 0.020 0.000 2.073 36 R HA 0.019 4.360 4.340 0.001 0.000 0.229 36 R C 2.628 178.945 176.300 0.027 0.000 1.120 36 R CA 1.514 57.628 56.100 0.023 0.000 0.967 36 R CB -0.359 29.952 30.300 0.019 0.000 0.862 36 R HN 0.329 nan 8.270 nan 0.000 0.436 37 S N -0.017 115.697 115.700 0.023 0.000 2.436 37 S HA -0.027 4.443 4.470 0.001 0.000 0.228 37 S C 1.897 176.514 174.600 0.028 0.000 1.014 37 S CA 0.559 58.774 58.200 0.025 0.000 0.950 37 S CB -0.100 63.111 63.200 0.019 0.000 0.784 37 S HN 0.325 nan 8.310 nan 0.000 0.504 38 R N 0.355 120.871 120.500 0.026 0.000 2.115 38 R HA 0.036 4.377 4.340 0.001 0.000 0.230 38 R C 2.318 178.647 176.300 0.048 0.000 1.111 38 R CA 1.248 57.365 56.100 0.027 0.000 0.976 38 R CB -0.335 29.977 30.300 0.021 0.000 0.870 38 R HN 0.472 nan 8.270 nan 0.000 0.445 39 L N 0.134 121.390 121.223 0.054 0.000 2.093 39 L HA -0.072 4.269 4.340 0.001 0.000 0.208 39 L C 2.286 179.206 176.870 0.083 0.000 1.085 39 L CA 1.596 56.479 54.840 0.072 0.000 0.755 39 L CB -0.292 41.802 42.059 0.059 0.000 0.904 39 L HN 0.205 nan 8.230 nan 0.000 0.435 40 A N -0.252 122.607 122.820 0.066 0.000 1.902 40 A HA -0.180 4.140 4.320 0.001 0.000 0.217 40 A C 2.121 179.755 177.584 0.082 0.000 1.181 40 A CA 1.525 53.603 52.037 0.069 0.000 0.623 40 A CB -0.749 18.282 19.000 0.051 0.000 0.818 40 A HN 0.415 nan 8.150 nan 0.000 0.443 41 L N -0.808 120.458 121.223 0.072 0.000 2.141 41 L HA -0.146 4.194 4.340 0.001 0.000 0.209 41 L C 2.916 179.853 176.870 0.111 0.000 1.094 41 L CA 1.823 56.707 54.840 0.074 0.000 0.763 41 L CB -1.512 40.570 42.059 0.038 0.000 0.908 41 L HN 0.484 nan 8.230 nan 0.000 0.437 42 A N -0.363 122.539 122.820 0.138 0.000 1.929 42 A HA -0.036 4.285 4.320 0.001 0.000 0.216 42 A C 2.505 180.251 177.584 0.271 0.000 1.176 42 A CA 1.391 53.571 52.037 0.239 0.000 0.628 42 A CB -0.356 18.814 19.000 0.282 0.000 0.816 42 A HN 0.372 nan 8.150 nan 0.000 0.444 43 A N -0.615 122.324 122.820 0.199 0.000 1.930 43 A HA 0.029 4.349 4.320 0.001 0.000 0.217 43 A C 2.043 179.743 177.584 0.192 0.000 1.175 43 A CA 1.516 53.667 52.037 0.189 0.000 0.627 43 A CB -0.529 18.551 19.000 0.133 0.000 0.815 43 A HN 0.527 nan 8.150 nan 0.000 0.443 44 L N -0.456 120.866 121.223 0.166 0.000 2.191 44 L HA -0.045 4.295 4.340 0.001 0.000 0.212 44 L C 2.164 179.167 176.870 0.223 0.000 1.103 44 L CA 1.265 56.197 54.840 0.153 0.000 0.769 44 L CB -0.328 41.801 42.059 0.116 0.000 0.908 44 L HN 0.392 nan 8.230 nan 0.000 0.438 45 L N -1.389 120.015 121.223 0.302 0.000 2.156 45 L HA -0.120 4.221 4.340 0.001 0.000 0.208 45 L C 2.560 179.764 176.870 0.558 0.000 1.095 45 L CA 1.017 56.139 54.840 0.470 0.000 0.770 45 L CB -0.662 41.653 42.059 0.428 0.000 0.914 45 L HN 0.316 nan 8.230 nan 0.000 0.439 46 A N -0.500 122.589 122.820 0.448 0.000 1.872 46 A HA -0.110 4.211 4.320 0.001 0.000 0.214 46 A C 2.289 180.098 177.584 0.374 0.000 1.187 46 A CA 1.421 53.735 52.037 0.461 0.000 0.614 46 A CB -0.730 18.490 19.000 0.366 0.000 0.826 46 A HN 0.153 nan 8.150 nan 0.000 0.442 47 V N 0.496 120.545 119.914 0.226 0.000 2.332 47 V HA -0.294 3.826 4.120 0.001 0.000 0.248 47 V C 2.409 178.517 176.094 0.024 0.000 1.055 47 V CA 2.159 64.521 62.300 0.104 0.000 1.038 47 V CB -0.795 31.063 31.823 0.058 0.000 0.651 47 V HN 0.571 nan 8.190 nan 0.000 0.450 48 I N -1.352 119.223 120.570 0.009 0.000 2.315 48 I HA -0.240 3.931 4.170 0.001 0.000 0.248 48 I C 2.314 178.288 176.117 -0.239 0.000 1.117 48 I CA 1.792 62.939 61.300 -0.256 0.000 1.404 48 I CB -0.399 37.388 38.000 -0.355 0.000 1.071 48 I HN 0.498 nan 8.210 nan 0.000 0.419 49 W N 2.116 123.411 121.300 -0.010 0.000 2.358 49 W HA -0.127 4.534 4.660 0.001 0.000 0.303 49 W C 2.353 178.923 176.519 0.084 0.000 1.208 49 W CA 1.669 59.145 57.345 0.218 0.000 1.274 49 W CB -0.758 28.951 29.460 0.415 0.000 1.138 49 W HN 0.058 nan 8.180 nan 0.000 0.515 50 G N 0.040 108.790 108.800 -0.082 0.000 2.408 50 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 50 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 50 G C 1.621 176.373 174.900 -0.247 0.000 1.150 50 G CA 1.357 46.288 45.100 -0.282 0.000 0.776 50 G HN 0.459 nan 8.290 nan 0.000 0.542 51 A N -0.105 122.578 122.820 -0.229 0.000 1.930 51 A HA 0.072 4.393 4.320 0.001 0.000 0.217 51 A C 2.158 179.592 177.584 -0.251 0.000 1.175 51 A CA 1.121 52.996 52.037 -0.269 0.000 0.627 51 A CB -0.538 18.246 19.000 -0.361 0.000 0.815 51 A HN 0.500 nan 8.150 nan 0.000 0.443 52 Y N -1.555 118.609 120.300 -0.227 0.000 2.395 52 Y HA -0.056 4.494 4.550 0.001 0.000 0.293 52 Y C 2.193 177.974 175.900 -0.198 0.000 1.123 52 Y CA 0.442 58.418 58.100 -0.206 0.000 1.227 52 Y CB 0.080 38.406 38.460 -0.223 0.000 1.012 52 Y HN 0.360 nan 8.280 nan 0.000 0.552 53 L N -0.088 121.030 121.223 -0.176 0.000 2.093 53 L HA -0.181 4.160 4.340 0.001 0.000 0.208 53 L C 2.065 178.835 176.870 -0.166 0.000 1.085 53 L CA 1.364 56.042 54.840 -0.271 0.000 0.755 53 L CB -0.732 40.987 42.059 -0.566 0.000 0.904 53 L HN 0.240 nan 8.230 nan 0.000 0.435 54 L N -0.702 120.431 121.223 -0.151 0.000 2.093 54 L HA -0.190 4.150 4.340 0.001 0.000 0.208 54 L C 2.327 179.160 176.870 -0.063 0.000 1.085 54 L CA 1.681 56.457 54.840 -0.106 0.000 0.755 54 L CB -0.598 41.395 42.059 -0.109 0.000 0.904 54 L HN 0.454 nan 8.230 nan 0.000 0.435 55 Q N -0.162 119.617 119.800 -0.035 0.000 2.297 55 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 55 Q C 1.948 177.949 176.000 0.003 0.000 0.962 55 Q CA 1.137 56.943 55.803 0.004 0.000 0.879 55 Q CB -0.253 28.526 28.738 0.069 0.000 0.947 55 Q HN 0.494 nan 8.270 nan 0.000 0.462 56 L N -0.309 120.909 121.223 -0.008 0.000 2.056 56 L HA 0.042 4.383 4.340 0.001 0.000 0.207 56 L C 1.969 178.826 176.870 -0.022 0.000 1.078 56 L CA 1.982 56.814 54.840 -0.013 0.000 0.749 56 L CB -0.768 41.280 42.059 -0.020 0.000 0.901 56 L HN 0.188 nan 8.230 nan 0.000 0.433 57 A N -0.491 122.308 122.820 -0.036 0.000 1.969 57 A HA -0.028 4.292 4.320 0.001 0.000 0.218 57 A C 2.398 179.967 177.584 -0.026 0.000 1.169 57 A CA 1.472 53.488 52.037 -0.035 0.000 0.635 57 A CB -1.003 17.968 19.000 -0.049 0.000 0.810 57 A HN 0.556 nan 8.150 nan 0.000 0.445 58 A N -0.995 121.811 122.820 -0.023 0.000 2.014 58 A HA 0.016 4.337 4.320 0.001 0.000 0.218 58 A C 2.220 179.797 177.584 -0.011 0.000 1.163 58 A CA 2.034 54.061 52.037 -0.017 0.000 0.652 58 A CB -0.793 18.198 19.000 -0.016 0.000 0.808 58 A HN 0.436 nan 8.150 nan 0.000 0.449 59 T N -0.232 114.316 114.554 -0.009 0.000 2.894 59 T HA 0.090 4.440 4.350 0.001 0.000 0.258 59 T C 1.845 176.542 174.700 -0.006 0.000 1.043 59 T CA 0.972 63.069 62.100 -0.005 0.000 1.141 59 T CB -0.235 68.632 68.868 -0.003 0.000 0.873 59 T HN 0.280 nan 8.240 nan 0.000 0.449 60 L N 0.260 121.478 121.223 -0.008 0.000 2.044 60 L HA 0.159 4.499 4.340 0.001 0.000 0.205 60 L C 0.738 177.603 176.870 -0.008 0.000 1.075 60 L CA 0.959 55.795 54.840 -0.007 0.000 0.747 60 L CB -0.149 41.905 42.059 -0.008 0.000 0.903 60 L HN 0.197 nan 8.230 nan 0.000 0.435 61 L N 0.728 121.945 121.223 -0.011 0.000 2.466 61 L HA 0.123 4.463 4.340 0.001 0.000 0.248 61 L C 0.209 177.073 176.870 -0.010 0.000 1.240 61 L CA 0.317 55.150 54.840 -0.011 0.000 1.180 61 L CB -0.063 41.987 42.059 -0.015 0.000 1.413 61 L HN 0.078 nan 8.230 nan 0.000 0.406 62 K N 1.736 122.131 120.400 -0.007 0.000 3.413 62 K HA 0.292 4.613 4.320 0.001 0.000 0.180 62 K C -0.356 176.242 176.600 -0.004 0.000 1.038 62 K CA -0.397 55.886 56.287 -0.006 0.000 0.864 62 K CB 0.511 33.008 32.500 -0.005 0.000 0.739 62 K HN 0.329 nan 8.250 nan 0.000 0.477 63 R N 0.066 120.563 120.500 -0.005 0.000 2.643 63 R HA 0.443 4.783 4.340 0.001 0.000 0.272 63 R C 0.134 176.432 176.300 -0.004 0.000 0.995 63 R CA -0.767 55.331 56.100 -0.004 0.000 1.032 63 R CB 0.805 31.103 30.300 -0.003 0.000 1.126 63 R HN 0.198 nan 8.270 nan 0.000 0.505 64 R N -0.481 120.017 120.500 -0.003 0.000 4.016 64 R HA -0.265 4.075 4.340 0.001 0.000 0.385 64 R C 0.160 176.459 176.300 -0.003 0.000 1.158 64 R CA 1.189 57.288 56.100 -0.003 0.000 1.117 64 R CB -1.556 28.742 30.300 -0.003 0.000 1.635 64 R HN 0.764 nan 8.270 nan 0.000 0.560 65 A N -0.351 122.467 122.820 -0.003 0.000 2.653 65 A HA 0.411 4.731 4.320 0.001 0.000 0.248 65 A C 0.543 178.126 177.584 -0.002 0.000 1.211 65 A CA 0.511 52.547 52.037 -0.003 0.000 0.991 65 A CB 1.070 20.068 19.000 -0.004 0.000 1.252 65 A HN 0.263 nan 8.150 nan 0.000 0.593 66 G N 0.208 109.007 108.800 -0.002 0.000 2.470 66 G HA2 0.534 4.495 3.960 0.001 0.000 0.320 66 G HA3 0.534 4.495 3.960 0.001 0.000 0.320 66 G C -0.352 174.547 174.900 -0.000 0.000 1.245 66 G CA -0.296 44.803 45.100 -0.001 0.000 0.935 66 G HN 0.260 nan 8.290 nan 0.000 0.476 67 V N 1.535 121.449 119.914 0.000 0.000 3.170 67 V HA 0.249 4.370 4.120 0.001 0.000 0.309 67 V C 0.855 176.950 176.094 0.001 0.000 1.071 67 V CA -0.822 61.478 62.300 0.000 0.000 1.063 67 V CB 1.641 33.465 31.823 0.001 0.000 1.123 67 V HN 0.525 nan 8.190 nan 0.000 0.464 68 V N 2.937 122.851 119.914 0.001 0.000 2.479 68 V HA 0.070 4.191 4.120 0.001 0.000 0.284 68 V C 0.470 176.565 176.094 0.002 0.000 0.981 68 V CA 0.739 63.039 62.300 0.001 0.000 1.139 68 V CB -1.174 30.649 31.823 0.001 0.000 0.947 68 V HN 0.847 nan 8.190 nan 0.000 0.468 69 R N 3.338 123.839 120.500 0.003 0.000 2.510 69 R HA 0.313 4.653 4.340 0.001 0.000 0.287 69 R C -1.541 174.762 176.300 0.004 0.000 1.084 69 R CA -0.745 55.357 56.100 0.004 0.000 0.934 69 R CB 1.542 31.845 30.300 0.005 0.000 1.201 69 R HN 0.622 nan 8.270 nan 0.000 0.431 70 D N 4.735 125.138 120.400 0.005 0.000 2.325 70 D HA 0.152 4.792 4.640 0.001 0.000 0.251 70 D C 0.389 176.692 176.300 0.006 0.000 1.196 70 D CA 0.092 54.095 54.000 0.004 0.000 0.866 70 D CB 1.027 41.829 40.800 0.004 0.000 1.101 70 D HN 0.561 nan 8.370 nan 0.000 0.476 71 R N 0.141 120.644 120.500 0.004 0.000 2.559 71 R HA 0.145 4.485 4.340 0.001 0.000 0.448 71 R C 0.226 176.527 176.300 0.002 0.000 0.953 71 R CA -0.425 55.677 56.100 0.004 0.000 1.086 71 R CB -0.805 29.498 30.300 0.005 0.000 1.491 71 R HN 0.006 nan 8.270 nan 0.000 0.597 72 T N 1.759 116.314 114.554 0.001 0.000 2.684 72 T HA -0.055 4.295 4.350 0.001 0.000 0.267 72 T C -0.732 173.967 174.700 -0.002 0.000 1.036 72 T CA 1.496 63.596 62.100 -0.000 0.000 1.148 72 T CB -0.661 68.207 68.868 0.000 0.000 0.863 72 T HN 0.321 nan 8.240 nan 0.000 0.436 73 P HA 0.068 nan 4.420 nan 0.000 0.222 73 P C 1.221 178.513 177.300 -0.014 0.000 1.153 73 P CA 0.913 64.007 63.100 -0.010 0.000 0.798 73 P CB 0.015 31.708 31.700 -0.012 0.000 0.796 74 K N -0.066 120.328 120.400 -0.010 0.000 2.097 74 K HA -0.084 4.236 4.320 0.001 0.000 0.206 74 K C 2.210 178.803 176.600 -0.012 0.000 1.049 74 K CA 1.259 57.539 56.287 -0.012 0.000 0.933 74 K CB -0.501 31.997 32.500 -0.003 0.000 0.717 74 K HN 0.188 nan 8.250 nan 0.000 0.442 75 I N 0.898 121.464 120.570 -0.006 0.000 2.202 75 I HA -0.256 3.915 4.170 0.001 0.000 0.242 75 I C 2.533 178.648 176.117 -0.002 0.000 1.091 75 I CA 1.122 62.420 61.300 -0.003 0.000 1.368 75 I CB -0.495 37.505 38.000 -0.000 0.000 1.058 75 I HN 0.093 nan 8.210 nan 0.000 0.410 76 A N 1.311 124.129 122.820 -0.003 0.000 1.917 76 A HA -0.210 4.110 4.320 0.001 0.000 0.219 76 A C 2.341 179.925 177.584 -0.001 0.000 1.182 76 A CA 1.830 53.867 52.037 0.001 0.000 0.633 76 A CB -0.983 18.015 19.000 -0.002 0.000 0.819 76 A HN 0.424 nan 8.150 nan 0.000 0.448 77 I N -0.052 120.509 120.570 -0.016 0.000 2.179 77 I HA -0.239 3.932 4.170 0.001 0.000 0.242 77 I C 1.750 177.849 176.117 -0.029 0.000 1.088 77 I CA 1.553 62.836 61.300 -0.027 0.000 1.357 77 I CB -0.505 37.463 38.000 -0.052 0.000 1.051 77 I HN 0.264 nan 8.210 nan 0.000 0.409 78 D N 0.458 120.841 120.400 -0.029 0.000 2.178 78 D HA -0.110 4.530 4.640 0.001 0.000 0.202 78 D C 2.341 178.649 176.300 0.013 0.000 0.974 78 D CA 1.080 55.063 54.000 -0.028 0.000 0.841 78 D CB -0.188 40.603 40.800 -0.015 0.000 0.953 78 D HN 0.210 nan 8.370 nan 0.000 0.478 79 V N 0.996 120.925 119.914 0.025 0.000 2.302 79 V HA -0.148 3.973 4.120 0.001 0.000 0.243 79 V C 2.660 178.804 176.094 0.084 0.000 1.036 79 V CA 0.884 63.214 62.300 0.049 0.000 1.020 79 V CB -0.466 31.379 31.823 0.037 0.000 0.657 79 V HN 0.135 nan 8.190 nan 0.000 0.453 80 L N 0.510 121.776 121.223 0.072 0.000 2.131 80 L HA -0.138 4.202 4.340 0.001 0.000 0.210 80 L C 2.578 179.541 176.870 0.155 0.000 1.092 80 L CA 1.417 56.313 54.840 0.094 0.000 0.759 80 L CB -0.684 41.411 42.059 0.061 0.000 0.903 80 L HN 0.369 nan 8.230 nan 0.000 0.435 81 A N -0.485 122.437 122.820 0.170 0.000 2.172 81 A HA -0.054 4.266 4.320 0.001 0.000 0.216 81 A C 2.010 179.926 177.584 0.553 0.000 1.154 81 A CA 1.619 53.859 52.037 0.338 0.000 0.701 81 A CB -0.413 18.623 19.000 0.059 0.000 0.789 81 A HN 0.371 nan 8.150 nan 0.000 0.465 82 V N -4.953 115.201 119.914 0.400 0.000 3.484 82 V HA 0.253 4.373 4.120 0.001 0.000 0.252 82 V C 1.916 178.319 176.094 0.514 0.000 1.282 82 V CA 0.380 63.012 62.300 0.553 0.000 1.104 82 V CB -0.520 31.450 31.823 0.245 0.000 0.868 82 V HN 0.280 nan 8.190 nan 0.000 0.457 83 L N 0.393 121.791 121.223 0.291 0.000 2.095 83 L HA 0.000 4.340 4.340 0.001 0.000 0.204 83 L C 2.641 179.608 176.870 0.163 0.000 1.080 83 L CA 1.410 56.373 54.840 0.205 0.000 0.759 83 L CB -0.249 41.889 42.059 0.131 0.000 0.914 83 L HN 0.247 nan 8.230 nan 0.000 0.439 84 V N 0.237 120.244 119.914 0.156 0.000 2.270 84 V HA -0.140 3.981 4.120 0.001 0.000 0.245 84 V C -0.513 175.624 176.094 0.071 0.000 1.043 84 V CA 1.701 64.072 62.300 0.117 0.000 1.014 84 V CB -1.791 30.113 31.823 0.136 0.000 0.645 84 V HN 0.350 nan 8.190 nan 0.000 0.447 85 P HA -0.049 nan 4.420 nan 0.000 0.234 85 P C 1.536 178.757 177.300 -0.133 0.000 1.167 85 P CA 0.780 63.864 63.100 -0.028 0.000 0.763 85 P CB 0.075 31.735 31.700 -0.067 0.000 0.835 86 L N -0.824 120.362 121.223 -0.062 0.000 2.253 86 L HA 0.266 4.606 4.340 0.001 0.000 0.205 86 L C 2.211 179.063 176.870 -0.030 0.000 1.078 86 L CA 1.252 56.038 54.840 -0.090 0.000 0.805 86 L CB -1.241 40.911 42.059 0.155 0.000 0.963 86 L HN -0.142 nan 8.230 nan 0.000 0.459 87 A N 0.013 122.815 122.820 -0.031 0.000 1.902 87 A HA -0.087 4.234 4.320 0.001 0.000 0.217 87 A C 2.400 179.877 177.584 -0.178 0.000 1.181 87 A CA 1.781 53.770 52.037 -0.080 0.000 0.623 87 A CB -1.141 17.816 19.000 -0.072 0.000 0.818 87 A HN 0.541 nan 8.150 nan 0.000 0.443 88 A N -1.864 120.787 122.820 -0.282 0.000 1.968 88 A HA 0.048 4.369 4.320 0.001 0.000 0.217 88 A C 1.931 179.373 177.584 -0.236 0.000 1.169 88 A CA 1.221 53.029 52.037 -0.382 0.000 0.638 88 A CB -0.659 18.028 19.000 -0.522 0.000 0.812 88 A HN 0.479 nan 8.150 nan 0.000 0.446 89 F N -0.092 119.657 119.950 -0.335 0.000 2.269 89 F HA -0.092 4.435 4.527 0.001 0.000 0.301 89 F C 1.784 177.373 175.800 -0.352 0.000 1.082 89 F CA 1.563 59.288 58.000 -0.458 0.000 1.360 89 F CB 0.059 38.759 39.000 -0.500 0.000 1.041 89 F HN 0.138 nan 8.300 nan 0.000 0.512 90 L N -2.071 119.116 121.223 -0.060 0.000 2.445 90 L HA 0.020 4.360 4.340 0.001 0.000 0.207 90 L C 1.962 178.774 176.870 -0.097 0.000 1.053 90 L CA 0.297 55.100 54.840 -0.062 0.000 0.841 90 L CB -0.403 41.638 42.059 -0.030 0.000 1.074 90 L HN -0.019 nan 8.230 nan 0.000 0.479 91 L N -0.557 120.596 121.223 -0.117 0.000 2.084 91 L HA 0.000 4.341 4.340 0.001 0.000 0.202 91 L C 0.424 177.229 176.870 -0.109 0.000 1.074 91 L CA 0.646 55.423 54.840 -0.105 0.000 0.757 91 L CB 0.002 41.996 42.059 -0.108 0.000 0.918 91 L HN 0.105 nan 8.230 nan 0.000 0.444 92 D N -0.247 120.066 120.400 -0.144 0.000 2.338 92 D HA 0.148 4.789 4.640 0.001 0.000 0.255 92 D C 0.983 177.230 176.300 -0.089 0.000 1.237 92 D CA 0.261 54.208 54.000 -0.089 0.000 0.883 92 D CB 1.401 42.161 40.800 -0.067 0.000 1.087 92 D HN 0.178 nan 8.370 nan 0.000 0.485 93 G N 2.199 110.963 108.800 -0.059 0.000 2.683 93 G HA2 -0.048 3.913 3.960 0.001 0.000 0.213 93 G HA3 -0.048 3.913 3.960 0.001 0.000 0.213 93 G C 0.576 175.465 174.900 -0.018 0.000 1.142 93 G CA -0.014 45.045 45.100 -0.068 0.000 0.793 93 G HN 0.529 nan 8.290 nan 0.000 0.534 94 S N 0.599 116.315 115.700 0.027 0.000 2.585 94 S HA 0.329 4.800 4.470 0.001 0.000 0.273 94 S C -1.782 172.902 174.600 0.140 0.000 1.339 94 S CA -1.046 57.189 58.200 0.059 0.000 1.028 94 S CB 1.672 64.901 63.200 0.049 0.000 0.906 94 S HN -0.078 nan 8.310 nan 0.000 0.528 95 P HA 0.095 nan 4.420 nan 0.000 0.242 95 P C -0.293 177.034 177.300 0.044 0.000 1.198 95 P CA 0.744 63.937 63.100 0.154 0.000 0.756 95 P CB -0.202 31.537 31.700 0.064 0.000 0.911 96 D N -0.623 119.811 120.400 0.057 0.000 3.163 96 D HA 0.047 4.688 4.640 0.001 0.000 0.284 96 D C 0.762 177.100 176.300 0.063 0.000 1.368 96 D CA -0.476 53.514 54.000 -0.017 0.000 0.895 96 D CB -0.258 40.545 40.800 0.005 0.000 1.061 96 D HN 0.216 nan 8.370 nan 0.000 0.496 97 W N -0.048 121.233 121.300 -0.031 0.000 2.808 97 W HA 0.065 4.725 4.660 0.000 0.000 0.266 97 W C 1.275 177.793 176.519 -0.001 0.000 1.247 97 W CA 0.381 57.706 57.345 -0.033 0.000 1.440 97 W CB -1.025 28.324 29.460 -0.185 0.000 1.040 97 W HN 0.141 nan 8.180 nan 0.000 0.606 98 S N 1.879 117.007 115.700 -0.954 0.000 2.442 98 S HA -0.159 4.311 4.470 0.001 0.000 0.236 98 S C 1.859 176.220 174.600 -0.399 0.000 1.007 98 S CA 1.104 58.712 58.200 -0.986 0.000 0.965 98 S CB -1.105 61.411 63.200 -1.139 0.000 0.773 98 S HN 0.311 nan 8.310 nan 0.000 0.504 99 L N -0.704 120.372 121.223 -0.246 0.000 2.362 99 L HA -0.021 4.320 4.340 0.001 0.000 0.219 99 L C 2.155 178.903 176.870 -0.203 0.000 1.134 99 L CA 1.037 55.755 54.840 -0.204 0.000 0.807 99 L CB -0.686 41.256 42.059 -0.195 0.000 0.927 99 L HN 0.271 nan 8.230 nan 0.000 0.447 100 Y N -1.129 119.069 120.300 -0.169 0.000 2.373 100 Y HA -0.182 4.368 4.550 0.001 0.000 0.293 100 Y C 2.576 178.327 175.900 -0.249 0.000 1.129 100 Y CA 0.871 58.886 58.100 -0.143 0.000 1.226 100 Y CB -0.552 37.870 38.460 -0.064 0.000 1.000 100 Y HN 0.185 nan 8.280 nan 0.000 0.549 101 C N -0.042 119.119 119.300 -0.232 0.000 2.460 101 C HA -0.024 4.437 4.460 0.001 0.000 0.291 101 C C 2.519 177.155 174.990 -0.590 0.000 1.493 101 C CA 0.686 59.314 59.018 -0.651 0.000 1.748 101 C CB -1.922 25.352 27.740 -0.778 0.000 1.656 101 C HN 0.520 nan 8.230 nan 0.000 0.576 102 A N 0.105 122.748 122.820 -0.295 0.000 2.258 102 A HA 0.131 4.451 4.320 0.001 0.000 0.206 102 A C 1.841 179.360 177.584 -0.109 0.000 1.222 102 A CA 0.813 52.752 52.037 -0.162 0.000 0.822 102 A CB -0.337 18.582 19.000 -0.134 0.000 0.804 102 A HN 0.422 nan 8.150 nan 0.000 0.483 103 V N -2.029 117.789 119.914 -0.160 0.000 2.871 103 V HA -0.132 3.989 4.120 0.001 0.000 0.256 103 V C 1.674 177.820 176.094 0.086 0.000 1.082 103 V CA 0.562 62.834 62.300 -0.048 0.000 1.105 103 V CB -0.855 30.949 31.823 -0.032 0.000 0.713 103 V HN 0.848 nan 8.190 nan 0.000 0.473 104 W N -0.036 121.267 121.300 0.004 0.000 2.848 104 W HA 0.086 4.746 4.660 0.000 0.000 0.241 104 W C 1.828 178.335 176.519 -0.020 0.000 1.289 104 W CA 0.014 57.343 57.345 -0.028 0.000 1.396 104 W CB -1.196 28.317 29.460 0.087 0.000 1.138 104 W HN 0.325 nan 8.180 nan 0.000 0.677 105 L N -0.409 120.912 121.223 0.163 0.000 2.275 105 L HA -0.147 4.193 4.340 0.001 0.000 0.215 105 L C 2.155 179.045 176.870 0.033 0.000 1.119 105 L CA 0.731 55.623 54.840 0.086 0.000 0.790 105 L CB -0.528 41.558 42.059 0.044 0.000 0.919 105 L HN -0.096 nan 8.230 nan 0.000 0.443 106 L N -0.847 120.388 121.223 0.020 0.000 2.478 106 L HA -0.101 4.240 4.340 0.001 0.000 0.223 106 L C 2.441 179.272 176.870 -0.064 0.000 1.140 106 L CA 0.419 55.234 54.840 -0.041 0.000 0.842 106 L CB -0.290 41.750 42.059 -0.032 0.000 0.953 106 L HN 0.155 nan 8.230 nan 0.000 0.452 107 K N 0.362 120.740 120.400 -0.036 0.000 2.062 107 K HA -0.071 4.250 4.320 0.001 0.000 0.205 107 K C -0.445 176.146 176.600 -0.015 0.000 1.051 107 K CA 1.155 57.405 56.287 -0.063 0.000 0.941 107 K CB -1.300 31.130 32.500 -0.117 0.000 0.719 107 K HN 0.262 nan 8.250 nan 0.000 0.440 108 P HA -0.002 nan 4.420 nan 0.000 0.234 108 P C 0.964 178.262 177.300 -0.004 0.000 1.167 108 P CA 0.780 63.902 63.100 0.037 0.000 0.763 108 P CB -0.025 31.716 31.700 0.069 0.000 0.835 109 L N -1.572 119.566 121.223 -0.142 0.000 2.558 109 L HA 0.152 4.493 4.340 0.001 0.000 0.225 109 L C 2.602 179.315 176.870 -0.261 0.000 1.128 109 L CA 0.279 54.859 54.840 -0.432 0.000 0.868 109 L CB -0.427 41.276 42.059 -0.593 0.000 1.006 109 L HN -0.062 nan 8.230 nan 0.000 0.454 110 R N 0.739 121.176 120.500 -0.104 0.000 2.056 110 R HA -0.057 4.283 4.340 0.001 0.000 0.227 110 R C 0.114 176.426 176.300 0.020 0.000 1.149 110 R CA 1.141 57.215 56.100 -0.044 0.000 0.937 110 R CB 0.232 30.513 30.300 -0.032 0.000 0.835 110 R HN 0.166 nan 8.270 nan 0.000 0.430 111 D N 1.105 121.534 120.400 0.047 0.000 2.518 111 D HA 0.227 4.867 4.640 0.001 0.000 0.230 111 D C -1.300 175.077 176.300 0.128 0.000 1.138 111 D CA 0.272 54.319 54.000 0.078 0.000 0.964 111 D CB 1.296 42.131 40.800 0.058 0.000 1.011 111 D HN 0.043 nan 8.370 nan 0.000 0.517 112 S N -0.317 115.500 115.700 0.196 0.000 2.605 112 S HA 0.106 4.577 4.470 0.001 0.000 0.279 112 S C 0.834 175.611 174.600 0.295 0.000 1.166 112 S CA -0.618 57.740 58.200 0.263 0.000 0.975 112 S CB 1.500 64.929 63.200 0.382 0.000 1.111 112 S HN 0.188 nan 8.310 nan 0.000 0.465 113 T N 2.330 117.007 114.554 0.205 0.000 3.163 113 T HA -0.009 4.342 4.350 0.001 0.000 0.260 113 T C 1.256 176.064 174.700 0.180 0.000 1.156 113 T CA 0.439 62.637 62.100 0.164 0.000 1.072 113 T CB -0.414 68.521 68.868 0.110 0.000 0.937 113 T HN 0.610 nan 8.240 nan 0.000 0.528 114 F N 1.225 121.202 119.950 0.045 0.000 2.163 114 F HA 0.095 4.622 4.527 0.001 0.000 0.297 114 F C 1.379 177.081 175.800 -0.164 0.000 1.094 114 F CA 0.573 58.504 58.000 -0.114 0.000 1.290 114 F CB -0.369 38.451 39.000 -0.300 0.000 1.017 114 F HN 0.147 nan 8.300 nan 0.000 0.483 115 F N 1.131 121.050 119.950 -0.053 0.000 2.234 115 F HA 0.049 4.576 4.527 0.001 0.000 0.296 115 F C -0.307 175.411 175.800 -0.136 0.000 1.089 115 F CA 0.766 58.672 58.000 -0.156 0.000 1.343 115 F CB -2.262 36.738 39.000 0.000 0.000 1.040 115 F HN -0.024 nan 8.300 nan 0.000 0.498 116 P HA -0.075 nan 4.420 nan 0.000 0.221 116 P C 1.712 178.991 177.300 -0.036 0.000 1.150 116 P CA 1.219 64.337 63.100 0.030 0.000 0.800 116 P CB -0.004 31.724 31.700 0.047 0.000 0.787 117 V N 0.104 119.973 119.914 -0.074 0.000 2.407 117 V HA -0.159 3.962 4.120 0.001 0.000 0.245 117 V C 2.637 178.603 176.094 -0.213 0.000 1.041 117 V CA 1.080 63.318 62.300 -0.102 0.000 1.040 117 V CB -1.269 30.534 31.823 -0.033 0.000 0.671 117 V HN 0.005 nan 8.190 nan 0.000 0.455 118 L N 1.486 122.497 121.223 -0.353 0.000 2.079 118 L HA -0.098 4.242 4.340 0.001 0.000 0.210 118 L C 2.287 179.011 176.870 -0.242 0.000 1.081 118 L CA 2.295 56.884 54.840 -0.419 0.000 0.752 118 L CB -0.998 40.673 42.059 -0.647 0.000 0.896 118 L HN 0.313 nan 8.230 nan 0.000 0.433 119 G N -1.176 107.536 108.800 -0.145 0.000 2.443 119 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 119 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 119 G C 1.696 176.539 174.900 -0.095 0.000 1.131 119 G CA 0.503 45.554 45.100 -0.081 0.000 0.775 119 G HN 0.392 nan 8.290 nan 0.000 0.547 120 R N -0.368 120.059 120.500 -0.122 0.000 2.276 120 R HA 0.173 4.513 4.340 0.001 0.000 0.196 120 R C 2.244 178.445 176.300 -0.164 0.000 0.961 120 R CA 0.123 56.153 56.100 -0.116 0.000 1.024 120 R CB 0.138 30.381 30.300 -0.095 0.000 0.940 120 R HN 0.318 nan 8.270 nan 0.000 0.480 121 V N 0.734 120.498 119.914 -0.250 0.000 2.331 121 V HA -0.130 3.990 4.120 0.001 0.000 0.242 121 V C 1.613 177.587 176.094 -0.199 0.000 1.034 121 V CA 1.227 63.330 62.300 -0.328 0.000 1.027 121 V CB -0.150 31.291 31.823 -0.635 0.000 0.667 121 V HN 0.149 nan 8.190 nan 0.000 0.457 122 L N 0.301 121.431 121.223 -0.154 0.000 2.711 122 L HA 0.152 4.493 4.340 0.001 0.000 0.242 122 L C 1.722 178.555 176.870 -0.062 0.000 1.153 122 L CA 1.251 56.044 54.840 -0.079 0.000 0.898 122 L CB -0.683 41.350 42.059 -0.043 0.000 1.044 122 L HN 0.307 nan 8.230 nan 0.000 0.437 123 A N -1.455 121.320 122.820 -0.075 0.000 1.997 123 A HA 0.108 4.428 4.320 0.001 0.000 0.198 123 A C 1.970 179.522 177.584 -0.054 0.000 1.449 123 A CA -0.009 51.995 52.037 -0.056 0.000 0.908 123 A CB -0.027 18.942 19.000 -0.052 0.000 0.984 123 A HN 0.288 nan 8.150 nan 0.000 0.487 124 N N 0.151 118.811 118.700 -0.067 0.000 2.331 124 N HA -0.064 4.677 4.740 0.001 0.000 0.180 124 N C 0.171 175.650 175.510 -0.051 0.000 1.019 124 N CA 0.928 53.945 53.050 -0.055 0.000 0.881 124 N CB 0.173 38.625 38.487 -0.059 0.000 0.972 124 N HN 0.370 nan 8.380 nan 0.000 0.435 125 E N -0.085 120.077 120.200 -0.063 0.000 2.651 125 E HA 0.238 4.588 4.350 0.001 0.000 0.208 125 E C 0.916 177.479 176.600 -0.062 0.000 0.997 125 E CA -0.218 56.146 56.400 -0.060 0.000 1.020 125 E CB 0.644 30.307 29.700 -0.062 0.000 1.052 125 E HN 0.174 nan 8.360 nan 0.000 0.465 126 A N 1.166 123.954 122.820 -0.054 0.000 1.877 126 A HA -0.195 4.126 4.320 0.001 0.000 0.216 126 A C 2.215 179.767 177.584 -0.053 0.000 1.186 126 A CA 1.468 53.477 52.037 -0.047 0.000 0.620 126 A CB -0.322 18.656 19.000 -0.036 0.000 0.822 126 A HN 0.162 nan 8.150 nan 0.000 0.443 127 R N -0.277 120.194 120.500 -0.048 0.000 2.112 127 R HA -0.210 4.130 4.340 0.001 0.000 0.242 127 R C 1.737 177.998 176.300 -0.065 0.000 1.137 127 R CA 2.083 58.154 56.100 -0.048 0.000 0.944 127 R CB -0.320 29.956 30.300 -0.040 0.000 0.857 127 R HN 0.559 nan 8.270 nan 0.000 0.435 128 N N 0.313 118.967 118.700 -0.076 0.000 2.270 128 N HA -0.106 4.635 4.740 0.001 0.000 0.181 128 N C 1.767 177.182 175.510 -0.158 0.000 1.016 128 N CA 0.867 53.856 53.050 -0.102 0.000 0.870 128 N CB -0.135 38.296 38.487 -0.093 0.000 0.979 128 N HN 0.265 nan 8.380 nan 0.000 0.431 129 L N 0.439 121.563 121.223 -0.164 0.000 2.027 129 L HA -0.002 4.338 4.340 0.001 0.000 0.206 129 L C 1.894 178.623 176.870 -0.235 0.000 1.074 129 L CA 0.899 55.584 54.840 -0.257 0.000 0.745 129 L CB -0.265 41.698 42.059 -0.161 0.000 0.898 129 L HN 0.080 nan 8.230 nan 0.000 0.433 130 I N -0.477 120.019 120.570 -0.123 0.000 2.546 130 I HA -0.128 4.043 4.170 0.001 0.000 0.255 130 I C 2.452 178.522 176.117 -0.080 0.000 1.163 130 I CA 1.003 62.256 61.300 -0.077 0.000 1.457 130 I CB -0.685 37.291 38.000 -0.039 0.000 1.092 130 I HN 0.232 nan 8.210 nan 0.000 0.434 131 G N 0.518 109.261 108.800 -0.095 0.000 2.509 131 G HA2 -0.098 3.863 3.960 0.001 0.000 0.218 131 G HA3 -0.098 3.863 3.960 0.001 0.000 0.218 131 G C 1.611 176.453 174.900 -0.097 0.000 1.124 131 G CA 0.510 45.562 45.100 -0.081 0.000 0.776 131 G HN 0.262 nan 8.290 nan 0.000 0.547 132 V N 0.569 120.381 119.914 -0.170 0.000 2.599 132 V HA -0.083 4.037 4.120 0.001 0.000 0.245 132 V C 3.032 179.073 176.094 -0.088 0.000 1.046 132 V CA 2.051 64.231 62.300 -0.200 0.000 1.065 132 V CB -0.521 31.024 31.823 -0.463 0.000 0.703 132 V HN 0.331 nan 8.190 nan 0.000 0.464 133 T N 0.830 115.332 114.554 -0.087 0.000 2.652 133 T HA -0.211 4.139 4.350 0.001 0.000 0.267 133 T C 2.037 176.800 174.700 0.106 0.000 1.039 133 T CA 2.308 64.428 62.100 0.033 0.000 1.153 133 T CB -0.566 68.315 68.868 0.023 0.000 0.863 133 T HN 0.728 nan 8.240 nan 0.000 0.428 134 T N 1.294 115.876 114.554 0.048 0.000 2.867 134 T HA -0.004 4.347 4.350 0.001 0.000 0.268 134 T C 1.930 176.667 174.700 0.062 0.000 1.057 134 T CA 0.773 62.904 62.100 0.051 0.000 1.136 134 T CB -0.564 68.311 68.868 0.011 0.000 0.874 134 T HN 0.181 nan 8.240 nan 0.000 0.466 135 L N 0.176 121.430 121.223 0.051 0.000 2.093 135 L HA 0.191 4.531 4.340 0.001 0.000 0.208 135 L C 2.161 179.085 176.870 0.090 0.000 1.085 135 L CA 1.362 56.230 54.840 0.046 0.000 0.755 135 L CB -0.875 41.192 42.059 0.013 0.000 0.904 135 L HN 0.277 nan 8.230 nan 0.000 0.435 136 F N 0.182 120.132 119.950 -0.001 0.000 2.126 136 F HA -0.087 4.440 4.527 0.001 0.000 0.299 136 F C 2.147 177.974 175.800 0.046 0.000 1.096 136 F CA 1.806 59.824 58.000 0.030 0.000 1.255 136 F CB -0.759 38.273 39.000 0.054 0.000 0.997 136 F HN 0.138 nan 8.300 nan 0.000 0.479 137 G N -0.020 108.948 108.800 0.280 0.000 2.433 137 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 137 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 137 G C 1.737 176.695 174.900 0.096 0.000 1.186 137 G CA 1.193 46.407 45.100 0.189 0.000 0.779 137 G HN 0.329 nan 8.290 nan 0.000 0.543 138 V N 0.597 120.549 119.914 0.064 0.000 2.231 138 V HA -0.221 3.899 4.120 0.001 0.000 0.248 138 V C 3.092 179.231 176.094 0.075 0.000 1.054 138 V CA 1.855 64.194 62.300 0.065 0.000 1.015 138 V CB -0.655 31.188 31.823 0.033 0.000 0.638 138 V HN 0.252 nan 8.190 nan 0.000 0.444 139 V N -0.164 119.747 119.914 -0.004 0.000 2.343 139 V HA -0.277 3.843 4.120 0.001 0.000 0.247 139 V C 2.330 178.375 176.094 -0.081 0.000 1.051 139 V CA 2.245 64.517 62.300 -0.047 0.000 1.036 139 V CB -0.669 31.096 31.823 -0.097 0.000 0.654 139 V HN 0.589 nan 8.190 nan 0.000 0.451 140 L N -0.823 120.296 121.223 -0.174 0.000 2.012 140 L HA -0.222 4.118 4.340 0.001 0.000 0.210 140 L C 2.293 179.179 176.870 0.026 0.000 1.073 140 L CA 2.163 56.900 54.840 -0.171 0.000 0.748 140 L CB -0.433 41.480 42.059 -0.243 0.000 0.891 140 L HN 0.287 nan 8.230 nan 0.000 0.431 141 F N 0.517 120.448 119.950 -0.032 0.000 2.084 141 F HA -0.134 4.393 4.527 0.001 0.000 0.296 141 F C 2.459 178.280 175.800 0.035 0.000 1.111 141 F CA 1.533 59.544 58.000 0.018 0.000 1.224 141 F CB -0.619 38.392 39.000 0.019 0.000 0.991 141 F HN 0.163 nan 8.300 nan 0.000 0.471 142 A N -0.483 122.450 122.820 0.189 0.000 1.986 142 A HA -0.186 4.134 4.320 0.001 0.000 0.220 142 A C 2.285 179.894 177.584 0.041 0.000 1.171 142 A CA 2.143 54.241 52.037 0.103 0.000 0.640 142 A CB -1.361 17.700 19.000 0.102 0.000 0.811 142 A HN 0.307 nan 8.150 nan 0.000 0.451 143 V N -0.745 119.195 119.914 0.043 0.000 2.407 143 V HA -0.111 4.010 4.120 0.001 0.000 0.245 143 V C 2.985 179.180 176.094 0.168 0.000 1.041 143 V CA 1.600 63.960 62.300 0.100 0.000 1.040 143 V CB -0.896 30.969 31.823 0.069 0.000 0.671 143 V HN 0.602 nan 8.190 nan 0.000 0.455 144 A N -0.529 122.343 122.820 0.088 0.000 2.019 144 A HA -0.177 4.144 4.320 0.001 0.000 0.219 144 A C 2.117 179.707 177.584 0.009 0.000 1.164 144 A CA 1.800 53.899 52.037 0.103 0.000 0.644 144 A CB -0.433 18.554 19.000 -0.022 0.000 0.805 144 A HN 0.450 nan 8.150 nan 0.000 0.449 145 L N -0.572 120.572 121.223 -0.132 0.000 2.007 145 L HA 0.004 4.345 4.340 0.001 0.000 0.205 145 L C 2.800 179.719 176.870 0.083 0.000 1.073 145 L CA 1.980 56.754 54.840 -0.109 0.000 0.744 145 L CB -0.569 41.391 42.059 -0.165 0.000 0.898 145 L HN 0.311 nan 8.230 nan 0.000 0.435 146 A N -0.776 122.087 122.820 0.071 0.000 1.969 146 A HA -0.075 4.245 4.320 0.001 0.000 0.218 146 A C 2.369 179.985 177.584 0.052 0.000 1.169 146 A CA 1.487 53.565 52.037 0.068 0.000 0.635 146 A CB -1.022 18.008 19.000 0.051 0.000 0.810 146 A HN 0.525 nan 8.150 nan 0.000 0.445 147 A N -1.411 121.473 122.820 0.106 0.000 2.019 147 A HA -0.072 4.248 4.320 0.001 0.000 0.219 147 A C 2.066 179.684 177.584 0.056 0.000 1.164 147 A CA 1.554 53.608 52.037 0.027 0.000 0.644 147 A CB -0.677 18.465 19.000 0.238 0.000 0.805 147 A HN 0.813 nan 8.150 nan 0.000 0.449 148 Y N 0.239 120.584 120.300 0.075 0.000 2.184 148 Y HA -0.088 4.462 4.550 0.001 0.000 0.290 148 Y C 2.121 178.019 175.900 -0.003 0.000 1.129 148 Y CA 1.769 59.920 58.100 0.084 0.000 1.144 148 Y CB -0.261 38.238 38.460 0.065 0.000 0.995 148 Y HN 0.027 nan 8.280 nan 0.000 0.513 149 V N 0.950 120.833 119.914 -0.052 0.000 2.490 149 V HA -0.306 3.815 4.120 0.001 0.000 0.250 149 V C 2.283 178.257 176.094 -0.202 0.000 1.061 149 V CA 2.163 64.367 62.300 -0.160 0.000 1.064 149 V CB -0.625 31.205 31.823 0.012 0.000 0.670 149 V HN 0.489 nan 8.190 nan 0.000 0.461 150 I N -0.629 119.829 120.570 -0.187 0.000 2.333 150 I HA -0.084 4.086 4.170 0.001 0.000 0.246 150 I C 1.667 177.622 176.117 -0.269 0.000 1.106 150 I CA 1.395 62.570 61.300 -0.208 0.000 1.411 150 I CB 0.012 37.885 38.000 -0.212 0.000 1.082 150 I HN 0.285 nan 8.210 nan 0.000 0.420 151 E N 0.301 120.284 120.200 -0.361 0.000 2.995 151 E HA 0.089 4.439 4.350 0.001 0.000 0.203 151 E C 1.151 177.608 176.600 -0.238 0.000 0.980 151 E CA -0.175 56.006 56.400 -0.365 0.000 1.172 151 E CB 0.511 29.835 29.700 -0.626 0.000 1.088 151 E HN 0.408 nan 8.360 nan 0.000 0.463 152 R N 0.039 120.377 120.500 -0.271 0.000 2.189 152 R HA -0.017 4.323 4.340 0.001 0.000 0.218 152 R C 0.805 177.024 176.300 -0.135 0.000 1.074 152 R CA 1.079 57.036 56.100 -0.239 0.000 0.991 152 R CB 0.093 30.045 30.300 -0.580 0.000 0.883 152 R HN -0.008 nan 8.270 nan 0.000 0.457 153 D N 1.012 121.330 120.400 -0.137 0.000 2.259 153 D HA 0.070 4.710 4.640 0.001 0.000 0.216 153 D C 2.081 178.343 176.300 -0.063 0.000 0.961 153 D CA 0.751 54.698 54.000 -0.088 0.000 0.878 153 D CB 0.105 40.850 40.800 -0.090 0.000 1.009 153 D HN 0.256 nan 8.370 nan 0.000 0.490 154 I N 0.603 121.126 120.570 -0.079 0.000 2.277 154 I HA -0.128 4.042 4.170 0.001 0.000 0.243 154 I C 0.855 176.953 176.117 -0.032 0.000 1.094 154 I CA 0.888 62.152 61.300 -0.061 0.000 1.393 154 I CB -0.039 37.911 38.000 -0.084 0.000 1.078 154 I HN -0.264 nan 8.210 nan 0.000 0.417 155 Q N 1.888 121.675 119.800 -0.022 0.000 2.466 155 Q HA 0.204 4.544 4.340 0.001 0.000 0.242 155 Q C -1.838 174.204 176.000 0.071 0.000 1.046 155 Q CA -1.631 54.200 55.803 0.047 0.000 0.841 155 Q CB 1.566 30.376 28.738 0.119 0.000 1.193 155 Q HN 0.146 nan 8.270 nan 0.000 0.508 156 P HA -0.005 nan 4.420 nan 0.000 0.239 156 P C 0.103 177.439 177.300 0.060 0.000 1.188 156 P CA 0.679 63.805 63.100 0.043 0.000 0.794 156 P CB 0.607 32.320 31.700 0.021 0.000 0.937 157 E N -0.674 119.562 120.200 0.060 0.000 2.473 157 E HA 0.115 4.465 4.350 0.001 0.000 0.204 157 E C 1.704 178.335 176.600 0.051 0.000 0.994 157 E CA 0.085 56.514 56.400 0.049 0.000 0.945 157 E CB 0.301 30.019 29.700 0.030 0.000 0.990 157 E HN 0.193 nan 8.360 nan 0.000 0.493 158 K N 0.027 120.476 120.400 0.082 0.000 2.108 158 K HA 0.112 4.432 4.320 0.001 0.000 0.204 158 K C 0.771 177.361 176.600 -0.016 0.000 1.036 158 K CA 0.685 57.006 56.287 0.055 0.000 0.965 158 K CB 0.177 32.750 32.500 0.123 0.000 0.804 158 K HN -0.004 nan 8.250 nan 0.000 0.454 159 F N 0.949 120.917 119.950 0.030 0.000 2.668 159 F HA 0.183 4.711 4.527 0.001 0.000 0.297 159 F C 1.684 177.547 175.800 0.103 0.000 1.124 159 F CA -0.390 57.637 58.000 0.046 0.000 1.353 159 F CB 0.169 39.141 39.000 -0.048 0.000 0.992 159 F HN 0.128 nan 8.300 nan 0.000 0.524 160 G N 0.123 109.047 108.800 0.206 0.000 2.553 160 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 160 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 160 G C 0.865 175.960 174.900 0.325 0.000 1.195 160 G CA 1.144 46.361 45.100 0.194 0.000 0.779 160 G HN 0.411 nan 8.290 nan 0.000 0.577 161 S N -1.051 114.796 115.700 0.244 0.000 2.689 161 S HA 0.591 5.061 4.470 0.001 0.000 0.306 161 S C 1.230 175.877 174.600 0.079 0.000 1.104 161 S CA -0.861 57.434 58.200 0.158 0.000 0.973 161 S CB 1.761 64.997 63.200 0.061 0.000 1.121 161 S HN -0.050 nan 8.310 nan 0.000 0.523 162 I N 1.179 121.648 120.570 -0.169 0.000 2.118 162 I HA -0.067 4.103 4.170 0.001 0.000 0.241 162 I C -0.777 175.334 176.117 -0.011 0.000 1.070 162 I CA 1.229 62.431 61.300 -0.163 0.000 1.327 162 I CB -2.812 35.013 38.000 -0.293 0.000 1.034 162 I HN 0.505 nan 8.210 nan 0.000 0.405 163 P HA -0.164 nan 4.420 nan 0.000 0.218 163 P C 1.666 179.031 177.300 0.109 0.000 1.148 163 P CA 1.386 64.534 63.100 0.080 0.000 0.822 163 P CB -0.107 31.630 31.700 0.061 0.000 0.784 164 Q N -1.404 118.445 119.800 0.080 0.000 2.311 164 Q HA 0.032 4.372 4.340 0.001 0.000 0.203 164 Q C 1.948 177.966 176.000 0.030 0.000 0.954 164 Q CA 1.110 56.954 55.803 0.068 0.000 0.885 164 Q CB -0.278 28.484 28.738 0.039 0.000 0.963 164 Q HN 0.206 nan 8.270 nan 0.000 0.471 165 A N -0.006 122.852 122.820 0.063 0.000 1.997 165 A HA 0.010 4.331 4.320 0.001 0.000 0.212 165 A C 1.897 179.614 177.584 0.223 0.000 1.178 165 A CA 0.230 52.313 52.037 0.077 0.000 0.698 165 A CB -0.147 19.018 19.000 0.275 0.000 0.842 165 A HN 0.218 nan 8.150 nan 0.000 0.458 166 M N -1.120 118.584 119.600 0.173 0.000 2.149 166 M HA -0.184 4.296 4.480 0.001 0.000 0.261 166 M C 2.097 178.525 176.300 0.214 0.000 1.064 166 M CA 1.693 57.096 55.300 0.172 0.000 1.102 166 M CB -0.260 32.438 32.600 0.163 0.000 1.369 166 M HN 0.810 nan 8.290 nan 0.000 0.408 167 W N -0.133 121.210 121.300 0.072 0.000 2.321 167 W HA -0.312 4.348 4.660 0.001 0.000 0.306 167 W C 2.027 178.613 176.519 0.112 0.000 1.217 167 W CA 1.585 58.977 57.345 0.078 0.000 1.257 167 W CB -0.722 28.765 29.460 0.045 0.000 1.145 167 W HN 0.452 nan 8.180 nan 0.000 0.509 168 W N 1.637 122.824 121.300 -0.188 0.000 2.436 168 W HA -0.004 4.656 4.660 0.001 0.000 0.284 168 W C 2.414 178.838 176.519 -0.158 0.000 1.225 168 W CA 2.890 60.075 57.345 -0.266 0.000 1.271 168 W CB -0.699 28.626 29.460 -0.225 0.000 1.114 168 W HN -0.076 nan 8.180 nan 0.000 0.559 169 A N 0.179 122.902 122.820 -0.163 0.000 1.933 169 A HA -0.180 4.140 4.320 0.001 0.000 0.218 169 A C 1.982 179.327 177.584 -0.398 0.000 1.175 169 A CA 2.403 54.208 52.037 -0.386 0.000 0.628 169 A CB -1.155 17.809 19.000 -0.059 0.000 0.814 169 A HN 0.205 nan 8.150 nan 0.000 0.444 170 V N -0.388 119.386 119.914 -0.234 0.000 2.270 170 V HA -0.194 3.927 4.120 0.001 0.000 0.245 170 V C 2.323 178.247 176.094 -0.284 0.000 1.043 170 V CA 1.911 64.130 62.300 -0.135 0.000 1.014 170 V CB -0.799 31.000 31.823 -0.040 0.000 0.645 170 V HN 0.341 nan 8.190 nan 0.000 0.447 171 V N 0.228 119.838 119.914 -0.507 0.000 3.444 171 V HA -0.095 4.025 4.120 0.001 0.000 0.271 171 V C 1.942 177.744 176.094 -0.487 0.000 1.188 171 V CA 1.945 63.928 62.300 -0.530 0.000 1.168 171 V CB -0.864 30.578 31.823 -0.635 0.000 0.810 171 V HN 0.668 nan 8.190 nan 0.000 0.500 172 T N -0.921 113.264 114.554 -0.614 0.000 3.019 172 T HA 0.142 4.492 4.350 0.001 0.000 0.247 172 T C 1.569 176.055 174.700 -0.358 0.000 0.992 172 T CA 0.081 61.837 62.100 -0.574 0.000 1.036 172 T CB 0.114 68.353 68.868 -1.048 0.000 1.063 172 T HN 0.241 nan 8.240 nan 0.000 0.476 173 L N 2.681 123.700 121.223 -0.341 0.000 2.141 173 L HA 0.074 4.415 4.340 0.001 0.000 0.209 173 L C 2.318 179.244 176.870 0.094 0.000 1.094 173 L CA 1.638 56.377 54.840 -0.168 0.000 0.763 173 L CB -0.593 41.269 42.059 -0.328 0.000 0.908 173 L HN 0.322 nan 8.230 nan 0.000 0.437 174 S N -2.111 113.665 115.700 0.125 0.000 2.562 174 S HA -0.063 4.408 4.470 0.001 0.000 0.221 174 S C 1.237 175.963 174.600 0.210 0.000 0.975 174 S CA 0.629 59.001 58.200 0.286 0.000 0.918 174 S CB -1.081 62.211 63.200 0.154 0.000 0.772 174 S HN 0.671 nan 8.310 nan 0.000 0.531 175 T N -1.015 113.519 114.554 -0.033 0.000 4.093 175 T HA -0.279 4.071 4.350 0.001 0.000 0.334 175 T C 0.858 175.456 174.700 -0.170 0.000 0.773 175 T CA 1.687 63.689 62.100 -0.163 0.000 1.900 175 T CB -2.800 65.883 68.868 -0.310 0.000 1.911 175 T HN 0.535 nan 8.240 nan 0.000 0.844 176 T N 0.757 115.198 114.554 -0.188 0.000 2.643 176 T HA 0.331 4.681 4.350 0.001 0.000 0.264 176 T C 1.832 176.323 174.700 -0.349 0.000 1.045 176 T CA 1.229 63.148 62.100 -0.301 0.000 1.155 176 T CB -1.075 67.514 68.868 -0.465 0.000 0.863 176 T HN 2.195 nan 8.240 nan 0.000 0.420 177 G N 0.723 109.308 108.800 -0.359 0.000 2.531 177 G HA2 -0.207 3.753 3.960 0.001 0.000 0.283 177 G HA3 -0.207 3.753 3.960 0.001 0.000 0.283 177 G C 0.200 175.012 174.900 -0.147 0.000 1.068 177 G CA 0.030 45.004 45.100 -0.210 0.000 1.273 177 G HN 0.382 nan 8.290 nan 0.000 0.532 178 Y N 0.218 120.500 120.300 -0.030 0.000 2.130 178 Y HA 0.261 4.811 4.550 0.001 0.000 0.287 178 Y C 2.572 178.513 175.900 0.069 0.000 1.124 178 Y CA 1.833 59.954 58.100 0.036 0.000 1.118 178 Y CB -0.216 38.294 38.460 0.083 0.000 0.994 178 Y HN 1.679 nan 8.280 nan 0.000 0.497 179 G N 0.170 109.130 108.800 0.266 0.000 2.215 179 G HA2 -0.204 3.757 3.960 0.001 0.000 0.198 179 G HA3 -0.204 3.757 3.960 0.001 0.000 0.198 179 G C 0.257 175.278 174.900 0.201 0.000 1.047 179 G CA 0.421 45.643 45.100 0.203 0.000 0.747 179 G HN 0.483 nan 8.290 nan 0.000 0.495 180 D N -0.640 119.909 120.400 0.249 0.000 2.423 180 D HA 0.105 4.745 4.640 0.001 0.000 0.208 180 D C 1.085 177.508 176.300 0.204 0.000 1.068 180 D CA 1.148 55.275 54.000 0.212 0.000 0.860 180 D CB 0.042 40.981 40.800 0.231 0.000 0.992 180 D HN 0.805 nan 8.370 nan 0.000 0.504 181 T N -0.315 114.382 114.554 0.238 0.000 3.077 181 T HA 0.616 4.966 4.350 0.001 0.000 0.359 181 T C -0.252 174.571 174.700 0.204 0.000 1.108 181 T CA -0.746 61.457 62.100 0.172 0.000 1.170 181 T CB 0.012 68.927 68.868 0.079 0.000 1.045 181 T HN 0.037 nan 8.240 nan 0.000 0.505 182 I N 2.811 123.499 120.570 0.195 0.000 2.404 182 I HA 0.452 4.623 4.170 0.001 0.000 0.293 182 I C -2.509 173.661 176.117 0.087 0.000 0.992 182 I CA -3.000 58.392 61.300 0.154 0.000 1.149 182 I CB 1.870 39.947 38.000 0.128 0.000 1.315 182 I HN 0.233 nan 8.210 nan 0.000 0.446 183 P HA 0.005 nan 4.420 nan 0.000 0.264 183 P C -0.163 177.038 177.300 -0.165 0.000 1.193 183 P CA 0.111 63.026 63.100 -0.308 0.000 0.763 183 P CB 0.768 32.209 31.700 -0.432 0.000 0.810 184 Q N 1.924 121.620 119.800 -0.174 0.000 2.394 184 Q HA 0.041 4.381 4.340 0.001 0.000 0.218 184 Q C 0.779 176.732 176.000 -0.079 0.000 0.907 184 Q CA 0.153 55.902 55.803 -0.089 0.000 0.919 184 Q CB 0.285 28.987 28.738 -0.060 0.000 1.051 184 Q HN 0.493 nan 8.270 nan 0.000 0.538 185 S N -0.680 114.946 115.700 -0.123 0.000 2.593 185 S HA 0.006 4.476 4.470 0.001 0.000 0.269 185 S C 0.770 175.357 174.600 -0.022 0.000 1.334 185 S CA -0.535 57.626 58.200 -0.064 0.000 1.015 185 S CB 0.366 63.502 63.200 -0.106 0.000 0.912 185 S HN 0.376 nan 8.310 nan 0.000 0.541 186 F N 3.646 123.545 119.950 -0.085 0.000 2.102 186 F HA -0.004 4.523 4.527 0.001 0.000 0.298 186 F C 2.308 178.066 175.800 -0.070 0.000 1.105 186 F CA 2.085 60.047 58.000 -0.065 0.000 1.239 186 F CB -0.923 38.048 39.000 -0.049 0.000 0.991 186 F HN 0.726 nan 8.300 nan 0.000 0.474 187 A N 0.131 122.984 122.820 0.055 0.000 1.933 187 A HA -0.059 4.261 4.320 0.001 0.000 0.218 187 A C 2.430 179.918 177.584 -0.160 0.000 1.175 187 A CA 1.626 53.634 52.037 -0.048 0.000 0.628 187 A CB -1.801 17.206 19.000 0.012 0.000 0.814 187 A HN 0.522 nan 8.150 nan 0.000 0.444 188 G N -1.039 107.644 108.800 -0.195 0.000 2.443 188 G HA2 -0.148 3.812 3.960 0.001 0.000 0.219 188 G HA3 -0.148 3.812 3.960 0.001 0.000 0.219 188 G C 1.772 176.520 174.900 -0.253 0.000 1.131 188 G CA 0.703 45.633 45.100 -0.283 0.000 0.775 188 G HN 0.533 nan 8.290 nan 0.000 0.547 189 R N -0.359 119.998 120.500 -0.239 0.000 2.075 189 R HA 0.053 4.393 4.340 0.001 0.000 0.226 189 R C 2.623 178.806 176.300 -0.195 0.000 1.114 189 R CA 0.873 56.855 56.100 -0.197 0.000 0.972 189 R CB -0.379 29.799 30.300 -0.202 0.000 0.869 189 R HN 0.279 nan 8.270 nan 0.000 0.437 190 V N 1.700 121.423 119.914 -0.319 0.000 2.515 190 V HA -0.208 3.913 4.120 0.001 0.000 0.250 190 V C 2.192 178.215 176.094 -0.118 0.000 1.058 190 V CA 1.213 63.354 62.300 -0.265 0.000 1.064 190 V CB -0.415 31.176 31.823 -0.386 0.000 0.675 190 V HN 0.230 nan 8.190 nan 0.000 0.461 191 L N 1.198 122.367 121.223 -0.089 0.000 1.994 191 L HA -0.086 4.254 4.340 0.001 0.000 0.208 191 L C 2.539 179.466 176.870 0.095 0.000 1.071 191 L CA 2.374 57.215 54.840 0.002 0.000 0.745 191 L CB -0.897 41.162 42.059 -0.000 0.000 0.892 191 L HN 0.202 nan 8.230 nan 0.000 0.431 192 A N -0.292 122.615 122.820 0.144 0.000 1.948 192 A HA -0.185 4.136 4.320 0.001 0.000 0.220 192 A C 2.341 180.012 177.584 0.145 0.000 1.177 192 A CA 1.856 54.084 52.037 0.318 0.000 0.636 192 A CB -1.779 17.424 19.000 0.338 0.000 0.815 192 A HN 0.597 nan 8.150 nan 0.000 0.449 193 G N -0.452 108.378 108.800 0.050 0.000 2.514 193 G HA2 -0.097 3.863 3.960 0.001 0.000 0.217 193 G HA3 -0.097 3.863 3.960 0.001 0.000 0.217 193 G C 1.798 176.703 174.900 0.008 0.000 1.198 193 G CA 1.799 46.904 45.100 0.008 0.000 0.780 193 G HN 0.965 nan 8.290 nan 0.000 0.565 194 A N -0.221 122.606 122.820 0.011 0.000 1.972 194 A HA 0.086 4.407 4.320 0.001 0.000 0.219 194 A C 2.587 180.172 177.584 0.003 0.000 1.169 194 A CA 1.973 54.014 52.037 0.007 0.000 0.635 194 A CB -0.454 18.552 19.000 0.010 0.000 0.810 194 A HN 0.334 nan 8.150 nan 0.000 0.446 195 V N -0.555 119.370 119.914 0.018 0.000 2.453 195 V HA -0.247 3.873 4.120 0.001 0.000 0.247 195 V C 2.513 178.561 176.094 -0.077 0.000 1.048 195 V CA 1.990 64.266 62.300 -0.040 0.000 1.049 195 V CB -0.724 31.063 31.823 -0.061 0.000 0.672 195 V HN 0.562 nan 8.190 nan 0.000 0.457 196 M N -1.292 118.280 119.600 -0.047 0.000 2.296 196 M HA -0.123 4.358 4.480 0.001 0.000 0.265 196 M C 2.149 178.417 176.300 -0.053 0.000 1.064 196 M CA 1.740 57.003 55.300 -0.062 0.000 1.109 196 M CB -0.198 32.379 32.600 -0.038 0.000 1.396 196 M HN 0.323 nan 8.290 nan 0.000 0.430 197 M N -0.817 118.764 119.600 -0.031 0.000 2.276 197 M HA -0.089 4.392 4.480 0.001 0.000 0.262 197 M C 2.315 178.611 176.300 -0.006 0.000 1.098 197 M CA 1.496 56.783 55.300 -0.020 0.000 1.167 197 M CB -0.183 32.409 32.600 -0.013 0.000 1.337 197 M HN 0.282 nan 8.290 nan 0.000 0.446 198 S N 0.132 115.828 115.700 -0.007 0.000 2.500 198 S HA -0.062 4.409 4.470 0.001 0.000 0.239 198 S C 1.788 176.405 174.600 0.028 0.000 0.989 198 S CA 1.012 59.214 58.200 0.003 0.000 0.951 198 S CB -1.101 62.089 63.200 -0.016 0.000 0.759 198 S HN 0.554 nan 8.310 nan 0.000 0.523 199 G N 2.531 111.344 108.800 0.023 0.000 2.414 199 G HA2 -0.037 3.924 3.960 0.001 0.000 0.215 199 G HA3 -0.037 3.924 3.960 0.001 0.000 0.215 199 G C 1.347 176.361 174.900 0.190 0.000 1.188 199 G CA 0.847 46.008 45.100 0.101 0.000 0.783 199 G HN 0.574 nan 8.290 nan 0.000 0.537 200 I N 1.543 122.153 120.570 0.067 0.000 2.194 200 I HA -0.152 4.019 4.170 0.001 0.000 0.246 200 I C 3.084 179.297 176.117 0.160 0.000 1.093 200 I CA 1.103 62.445 61.300 0.069 0.000 1.355 200 I CB -0.694 37.298 38.000 -0.014 0.000 1.046 200 I HN 0.237 nan 8.210 nan 0.000 0.413 201 G N 2.165 111.031 108.800 0.111 0.000 2.469 201 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 201 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 201 G C 1.625 176.604 174.900 0.131 0.000 1.150 201 G CA 1.319 46.477 45.100 0.098 0.000 0.763 201 G HN 0.640 nan 8.290 nan 0.000 0.561 202 I N -4.035 116.639 120.570 0.174 0.000 3.226 202 I HA 0.328 4.498 4.170 0.001 0.000 0.277 202 I C 2.314 178.606 176.117 0.292 0.000 1.243 202 I CA 0.135 61.547 61.300 0.187 0.000 1.459 202 I CB -0.232 37.888 38.000 0.200 0.000 1.093 202 I HN -0.010 nan 8.210 nan 0.000 0.453 203 F N 2.790 122.850 119.950 0.183 0.000 2.216 203 F HA 0.026 4.554 4.527 0.001 0.000 0.300 203 F C 2.356 178.266 175.800 0.183 0.000 1.085 203 F CA 1.854 59.968 58.000 0.189 0.000 1.326 203 F CB -0.060 38.998 39.000 0.097 0.000 1.027 203 F HN 0.140 nan 8.300 nan 0.000 0.497 204 G N -1.152 107.839 108.800 0.319 0.000 2.662 204 G HA2 -0.080 3.880 3.960 0.001 0.000 0.212 204 G HA3 -0.080 3.880 3.960 0.001 0.000 0.212 204 G C 1.558 176.559 174.900 0.169 0.000 1.141 204 G CA 0.080 45.311 45.100 0.217 0.000 0.797 204 G HN 0.349 nan 8.290 nan 0.000 0.531 205 L N -0.726 120.581 121.223 0.140 0.000 2.191 205 L HA 0.042 4.382 4.340 0.001 0.000 0.212 205 L C 2.494 179.378 176.870 0.023 0.000 1.103 205 L CA 0.986 55.855 54.840 0.049 0.000 0.769 205 L CB -0.112 41.942 42.059 -0.008 0.000 0.908 205 L HN 0.391 nan 8.230 nan 0.000 0.438 206 W N -0.612 120.683 121.300 -0.008 0.000 2.329 206 W HA -0.305 4.355 4.660 0.001 0.000 0.324 206 W C 2.658 179.179 176.519 0.003 0.000 1.222 206 W CA 1.886 59.214 57.345 -0.030 0.000 1.270 206 W CB -0.638 28.767 29.460 -0.092 0.000 1.167 206 W HN 0.202 nan 8.180 nan 0.000 0.467 207 A N 0.526 123.516 122.820 0.285 0.000 1.892 207 A HA -0.174 4.146 4.320 0.001 0.000 0.218 207 A C 2.177 179.848 177.584 0.145 0.000 1.188 207 A CA 2.437 54.590 52.037 0.192 0.000 0.631 207 A CB -1.713 17.376 19.000 0.148 0.000 0.822 207 A HN 0.379 nan 8.150 nan 0.000 0.447 208 G N -0.053 108.811 108.800 0.107 0.000 2.529 208 G HA2 -0.276 3.684 3.960 0.001 0.000 0.219 208 G HA3 -0.276 3.684 3.960 0.001 0.000 0.219 208 G C 1.556 176.489 174.900 0.056 0.000 1.177 208 G CA 1.311 46.450 45.100 0.065 0.000 0.773 208 G HN 0.497 nan 8.290 nan 0.000 0.573 209 I N 0.058 120.651 120.570 0.038 0.000 2.202 209 I HA -0.081 4.089 4.170 0.001 0.000 0.242 209 I C 2.741 178.894 176.117 0.060 0.000 1.091 209 I CA 0.582 61.889 61.300 0.012 0.000 1.368 209 I CB -0.236 37.727 38.000 -0.063 0.000 1.058 209 I HN 0.125 nan 8.210 nan 0.000 0.410 210 L N 0.507 121.805 121.223 0.125 0.000 2.131 210 L HA -0.222 4.118 4.340 0.001 0.000 0.210 210 L C 2.727 179.757 176.870 0.268 0.000 1.092 210 L CA 1.359 56.309 54.840 0.184 0.000 0.759 210 L CB -0.317 41.912 42.059 0.283 0.000 0.903 210 L HN 0.249 nan 8.230 nan 0.000 0.435 211 A N -0.462 122.508 122.820 0.249 0.000 1.873 211 A HA -0.222 4.099 4.320 0.001 0.000 0.215 211 A C 2.317 180.061 177.584 0.266 0.000 1.186 211 A CA 2.114 54.321 52.037 0.284 0.000 0.616 211 A CB -1.057 18.038 19.000 0.158 0.000 0.823 211 A HN 0.535 nan 8.150 nan 0.000 0.442 212 T N -2.397 112.249 114.554 0.154 0.000 2.929 212 T HA 0.027 4.378 4.350 0.001 0.000 0.271 212 T C 1.803 176.601 174.700 0.163 0.000 1.085 212 T CA 1.405 63.584 62.100 0.132 0.000 1.125 212 T CB -0.731 68.166 68.868 0.048 0.000 0.874 212 T HN 0.424 nan 8.240 nan 0.000 0.494 213 G N 0.674 109.524 108.800 0.083 0.000 2.421 213 G HA2 -0.050 3.910 3.960 0.001 0.000 0.216 213 G HA3 -0.050 3.910 3.960 0.001 0.000 0.216 213 G C 1.163 176.031 174.900 -0.053 0.000 1.171 213 G CA 0.386 45.460 45.100 -0.043 0.000 0.775 213 G HN 0.498 nan 8.290 nan 0.000 0.543 214 F N -0.270 119.721 119.950 0.069 0.000 2.171 214 F HA -0.017 4.511 4.527 0.001 0.000 0.300 214 F C 2.343 178.186 175.800 0.072 0.000 1.090 214 F CA 1.035 59.067 58.000 0.054 0.000 1.293 214 F CB -0.699 38.338 39.000 0.060 0.000 1.013 214 F HN 0.239 nan 8.300 nan 0.000 0.486 215 Y N 1.198 121.607 120.300 0.182 0.000 2.081 215 Y HA -0.319 4.231 4.550 0.001 0.000 0.280 215 Y C 2.431 178.369 175.900 0.064 0.000 1.163 215 Y CA 2.043 60.206 58.100 0.104 0.000 1.135 215 Y CB -0.768 37.736 38.460 0.075 0.000 0.970 215 Y HN 0.069 nan 8.280 nan 0.000 0.498 216 Q N -0.148 119.591 119.800 -0.101 0.000 2.224 216 Q HA -0.198 4.142 4.340 0.001 0.000 0.203 216 Q C 1.986 177.879 176.000 -0.179 0.000 0.970 216 Q CA 1.746 57.410 55.803 -0.231 0.000 0.865 216 Q CB -0.089 28.640 28.738 -0.016 0.000 0.922 216 Q HN 0.678 nan 8.270 nan 0.000 0.445 217 E N 0.063 120.207 120.200 -0.094 0.000 2.208 217 E HA -0.112 4.238 4.350 0.001 0.000 0.193 217 E C 2.040 178.600 176.600 -0.066 0.000 0.988 217 E CA 0.990 57.352 56.400 -0.063 0.000 0.828 217 E CB -0.024 29.660 29.700 -0.027 0.000 0.763 217 E HN 0.351 nan 8.360 nan 0.000 0.478 218 V N 0.743 120.605 119.914 -0.086 0.000 2.719 218 V HA -0.082 4.039 4.120 0.001 0.000 0.252 218 V C 1.891 177.895 176.094 -0.150 0.000 1.065 218 V CA 1.531 63.779 62.300 -0.086 0.000 1.086 218 V CB -0.155 31.638 31.823 -0.050 0.000 0.700 218 V HN 0.016 nan 8.190 nan 0.000 0.467 219 R N -0.700 119.638 120.500 -0.270 0.000 2.427 219 R HA 0.226 4.567 4.340 0.001 0.000 0.262 219 R C 1.833 178.037 176.300 -0.161 0.000 0.943 219 R CA 0.060 56.006 56.100 -0.256 0.000 1.081 219 R CB 0.306 30.336 30.300 -0.451 0.000 1.166 219 R HN 0.628 nan 8.270 nan 0.000 0.534 220 R N 0.193 120.619 120.500 -0.124 0.000 2.128 220 R HA 0.084 4.425 4.340 0.001 0.000 0.211 220 R C 1.878 178.146 176.300 -0.053 0.000 1.067 220 R CA 1.152 57.206 56.100 -0.076 0.000 1.010 220 R CB -0.309 29.952 30.300 -0.064 0.000 0.922 220 R HN 0.224 nan 8.270 nan 0.000 0.457 221 G N -0.887 107.882 108.800 -0.051 0.000 2.744 221 G HA2 -0.124 3.837 3.960 0.001 0.000 0.211 221 G HA3 -0.124 3.837 3.960 0.001 0.000 0.211 221 G C 0.256 175.137 174.900 -0.033 0.000 1.143 221 G CA 0.343 45.422 45.100 -0.034 0.000 0.788 221 G HN 0.245 nan 8.290 nan 0.000 0.534 222 D N -0.901 119.472 120.400 -0.045 0.000 2.325 222 D HA 0.228 4.868 4.640 0.001 0.000 0.225 222 D C 1.741 178.024 176.300 -0.029 0.000 1.096 222 D CA 0.080 54.058 54.000 -0.037 0.000 0.844 222 D CB -0.205 40.567 40.800 -0.047 0.000 0.925 222 D HN 0.268 nan 8.370 nan 0.000 0.513 223 F N -0.359 119.574 119.950 -0.028 0.000 2.749 223 F HA 0.537 5.064 4.527 0.001 0.000 0.300 223 F C 1.745 177.537 175.800 -0.014 0.000 1.103 223 F CA 0.491 58.479 58.000 -0.020 0.000 1.342 223 F CB -0.378 38.609 39.000 -0.022 0.000 1.098 223 F HN 0.086 nan 8.300 nan 0.000 0.586 224 V N -1.274 118.631 119.914 -0.014 0.000 3.261 224 V HA 0.615 4.735 4.120 0.001 0.000 0.330 224 V C 0.901 176.990 176.094 -0.008 0.000 1.461 224 V CA 0.972 63.266 62.300 -0.010 0.000 1.127 224 V CB -0.498 31.319 31.823 -0.010 0.000 1.044 224 V HN 0.593 nan 8.190 nan 0.000 0.499 225 R N -0.990 119.505 120.500 -0.009 0.000 2.539 225 R HA 0.549 4.890 4.340 0.001 0.000 0.342 225 R C 0.769 177.066 176.300 -0.005 0.000 0.941 225 R CA 1.682 57.778 56.100 -0.007 0.000 1.146 225 R CB -0.978 29.317 30.300 -0.008 0.000 1.541 225 R HN 1.297 nan 8.270 nan 0.000 0.525 226 N N -2.864 115.832 118.700 -0.006 0.000 2.011 226 N HA 0.221 4.961 4.740 0.001 0.000 0.228 226 N C 1.414 176.922 175.510 -0.002 0.000 1.378 226 N CA 0.918 53.966 53.050 -0.003 0.000 0.852 226 N CB -0.248 38.237 38.487 -0.003 0.000 1.111 226 N HN 0.896 nan 8.380 nan 0.000 0.497 227 W N -1.249 120.048 121.300 -0.004 0.000 2.661 227 W HA 0.627 5.287 4.660 0.001 0.000 0.288 227 W C 1.303 177.820 176.519 -0.002 0.000 1.014 227 W CA 1.659 59.002 57.345 -0.003 0.000 1.396 227 W CB 0.022 29.480 29.460 -0.004 0.000 0.963 227 W HN 0.911 nan 8.180 nan 0.000 0.584 228 Q N -0.331 119.468 119.800 -0.003 0.000 2.023 228 Q HA 0.595 4.936 4.340 0.001 0.000 0.221 228 Q C 0.634 176.632 176.000 -0.002 0.000 0.806 228 Q CA 0.875 56.677 55.803 -0.003 0.000 1.052 228 Q CB -0.231 28.505 28.738 -0.004 0.000 1.229 228 Q HN 1.562 nan 8.270 nan 0.000 0.440 229 L N -2.719 118.503 121.223 -0.002 0.000 3.515 229 L HA 0.856 5.197 4.340 0.001 0.000 0.322 229 L C 1.359 178.229 176.870 -0.001 0.000 1.225 229 L CA 1.216 56.055 54.840 -0.002 0.000 1.104 229 L CB 0.090 42.148 42.059 -0.002 0.000 1.506 229 L HN 1.015 nan 8.230 nan 0.000 0.624 230 V N -2.925 116.988 119.914 -0.000 0.000 3.623 230 V HA 0.778 4.898 4.120 0.001 0.000 0.283 230 V C 1.118 177.212 176.094 0.001 0.000 1.643 230 V CA 1.196 63.497 62.300 0.001 0.000 1.121 230 V CB 0.227 32.050 31.823 0.001 0.000 0.933 230 V HN 1.127 nan 8.190 nan 0.000 0.420 231 A N -0.685 122.135 122.820 0.000 0.000 2.624 231 A HA 0.822 5.142 4.320 0.001 0.000 0.287 231 A C 0.869 178.453 177.584 0.000 0.000 1.087 231 A CA 1.138 53.176 52.037 0.001 0.000 0.964 231 A CB 0.391 19.392 19.000 0.001 0.000 1.231 231 A HN 1.634 nan 8.150 nan 0.000 0.551 232 A N -1.596 121.224 122.820 0.000 0.000 2.710 232 A HA 0.665 4.986 4.320 0.001 0.000 0.212 232 A C 0.570 178.154 177.584 -0.000 0.000 1.358 232 A CA 0.962 52.998 52.037 -0.000 0.000 1.048 232 A CB -0.247 18.752 19.000 -0.001 0.000 1.345 232 A HN 1.399 nan 8.150 nan 0.000 0.583 233 V N 0.000 119.914 119.914 -0.000 0.000 2.409 233 V HA 0.000 4.120 4.120 0.001 0.000 0.244 233 V CA 0.000 62.300 62.300 0.000 0.000 1.235 233 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 233 V HN 0.000 nan 8.190 nan 0.000 0.556