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 3c5s_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGXXXS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE IRXXXXTYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.513 176.600 -0.146 0.000 1.382 1 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 1 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 2 V N 3.600 123.363 119.914 -0.251 0.000 2.572 2 V HA 0.489 4.609 4.120 0.001 0.000 0.291 2 V C 0.499 176.382 176.094 -0.353 0.000 1.039 2 V CA 0.076 62.104 62.300 -0.453 0.000 1.055 2 V CB 1.269 32.459 31.823 -1.055 0.000 0.969 2 V HN 0.708 nan 8.190 nan 0.000 0.482 3 K N 3.846 124.087 120.400 -0.263 0.000 2.443 3 K HA 0.565 4.886 4.320 0.001 0.000 0.252 3 K C -1.617 174.901 176.600 -0.137 0.000 0.933 3 K CA -0.595 55.602 56.287 -0.150 0.000 0.792 3 K CB 2.260 34.708 32.500 -0.087 0.000 1.185 3 K HN 0.459 nan 8.250 nan 0.000 0.425 4 V N 3.555 123.429 119.914 -0.068 0.000 2.333 4 V HA 0.308 4.428 4.120 0.001 0.000 0.274 4 V C -0.129 175.966 176.094 0.000 0.000 1.028 4 V CA -0.656 61.618 62.300 -0.042 0.000 0.851 4 V CB 1.022 32.851 31.823 0.010 0.000 1.000 4 V HN 0.727 nan 8.190 nan 0.000 0.456 5 E N 4.244 124.432 120.200 -0.019 0.000 2.151 5 E HA 0.470 4.821 4.350 0.001 0.000 0.275 5 E C -0.472 176.140 176.600 0.019 0.000 0.936 5 E CA -0.440 55.965 56.400 0.008 0.000 0.777 5 E CB 1.476 31.172 29.700 -0.007 0.000 1.108 5 E HN 0.919 nan 8.360 nan 0.000 0.401 6 E N 1.836 122.071 120.200 0.059 0.000 2.299 6 E HA 0.680 5.031 4.350 0.001 0.000 0.265 6 E C -0.877 175.781 176.600 0.097 0.000 0.911 6 E CA -0.885 55.577 56.400 0.104 0.000 0.789 6 E CB 1.947 31.753 29.700 0.176 0.000 1.246 6 E HN 0.386 nan 8.360 nan 0.000 0.427 7 S N 0.389 116.155 115.700 0.109 0.000 2.727 7 S HA 0.817 5.287 4.470 0.001 0.000 0.278 7 S C 0.333 174.958 174.600 0.041 0.000 1.186 7 S CA -0.200 58.036 58.200 0.059 0.000 0.836 7 S CB 0.937 64.157 63.200 0.034 0.000 1.186 7 S HN 1.636 nan 8.310 nan 0.000 0.499 8 G N -0.516 108.286 108.800 0.002 0.000 2.587 8 G HA2 0.477 4.438 3.960 0.001 0.000 0.212 8 G HA3 0.477 4.438 3.960 0.001 0.000 0.212 8 G C 0.797 175.656 174.900 -0.068 0.000 1.327 8 G CA 0.488 45.568 45.100 -0.033 0.000 0.898 8 G HN 2.951 nan 8.290 nan 0.000 0.551 9 G N -2.403 106.328 108.800 -0.116 0.000 2.631 9 G HA2 0.533 4.493 3.960 0.001 0.000 0.504 9 G HA3 0.533 4.493 3.960 0.001 0.000 0.504 9 G C 0.833 175.670 174.900 -0.105 0.000 1.306 9 G CA 0.831 45.847 45.100 -0.139 0.000 0.897 9 G HN 3.250 nan 8.290 nan 0.000 0.520 10 G N -2.043 106.699 108.800 -0.097 0.000 2.293 10 G HA2 0.562 4.522 3.960 0.001 0.000 0.282 10 G HA3 0.562 4.522 3.960 0.001 0.000 0.282 10 G C -1.248 173.619 174.900 -0.055 0.000 1.299 10 G CA 0.244 45.297 45.100 -0.077 0.000 1.018 10 G HN 2.260 nan 8.290 nan 0.000 0.478 11 L N 0.525 121.733 121.223 -0.024 0.000 2.329 11 L HA 0.903 5.243 4.340 0.001 0.000 0.279 11 L C 0.292 177.181 176.870 0.032 0.000 1.014 11 L CA -0.524 54.333 54.840 0.029 0.000 0.814 11 L CB 1.789 43.897 42.059 0.082 0.000 1.257 11 L HN 1.760 nan 8.230 nan 0.000 0.424 12 V N 1.311 121.252 119.914 0.045 0.000 3.159 12 V HA 0.636 4.756 4.120 0.001 0.000 0.308 12 V C -0.529 175.601 176.094 0.060 0.000 1.190 12 V CA -0.944 61.378 62.300 0.037 0.000 1.037 12 V CB 1.585 33.411 31.823 0.005 0.000 1.060 12 V HN 0.871 nan 8.190 nan 0.000 0.437 13 Q N 1.223 121.050 119.800 0.045 0.000 2.382 13 Q HA 0.431 4.771 4.340 0.001 0.000 0.229 13 Q C -2.493 173.528 176.000 0.034 0.000 1.006 13 Q CA -1.603 54.225 55.803 0.042 0.000 0.916 13 Q CB 0.406 29.159 28.738 0.026 0.000 1.235 13 Q HN 0.579 nan 8.270 nan 0.000 0.512 14 P HA -0.099 nan 4.420 nan 0.000 0.264 14 P C 0.397 177.707 177.300 0.018 0.000 1.183 14 P CA 1.383 64.500 63.100 0.029 0.000 0.763 14 P CB 0.328 32.042 31.700 0.024 0.000 0.807 15 G N 1.462 110.271 108.800 0.016 0.000 2.234 15 G HA2 -0.156 3.805 3.960 0.001 0.000 0.235 15 G HA3 -0.156 3.805 3.960 0.001 0.000 0.235 15 G C 0.643 175.545 174.900 0.004 0.000 0.997 15 G CA -0.140 44.964 45.100 0.007 0.000 0.623 15 G HN 0.888 nan 8.290 nan 0.000 0.514 16 G N -0.316 108.487 108.800 0.006 0.000 2.621 16 G HA2 0.597 4.557 3.960 0.001 0.000 0.271 16 G HA3 0.597 4.557 3.960 0.001 0.000 0.271 16 G C -0.091 174.800 174.900 -0.016 0.000 1.236 16 G CA 0.813 45.910 45.100 -0.005 0.000 0.958 16 G HN 1.028 nan 8.290 nan 0.000 0.512 17 S N -0.910 114.770 115.700 -0.033 0.000 2.569 17 S HA 0.731 5.202 4.470 0.001 0.000 0.280 17 S C -0.623 173.929 174.600 -0.080 0.000 1.111 17 S CA -0.489 57.679 58.200 -0.054 0.000 0.887 17 S CB 1.842 65.013 63.200 -0.048 0.000 1.095 17 S HN 0.696 nan 8.310 nan 0.000 0.476 18 M N 2.254 121.781 119.600 -0.122 0.000 2.414 18 M HA 0.424 4.905 4.480 0.001 0.000 0.287 18 M C -2.236 173.946 176.300 -0.198 0.000 1.181 18 M CA -0.392 54.815 55.300 -0.155 0.000 0.933 18 M CB 1.934 34.415 32.600 -0.198 0.000 1.732 18 M HN 0.605 nan 8.290 nan 0.000 0.486 19 K N 5.837 126.140 120.400 -0.162 0.000 2.413 19 K HA 0.669 4.990 4.320 0.001 0.000 0.257 19 K C -1.258 175.258 176.600 -0.140 0.000 0.946 19 K CA -0.651 55.544 56.287 -0.153 0.000 0.823 19 K CB 1.178 33.633 32.500 -0.076 0.000 1.109 19 K HN 0.731 nan 8.250 nan 0.000 0.427 20 I N 0.012 120.435 120.570 -0.245 0.000 3.100 20 I HA 0.685 4.855 4.170 0.001 0.000 0.312 20 I C -0.650 175.457 176.117 -0.016 0.000 1.063 20 I CA -0.699 60.484 61.300 -0.194 0.000 1.031 20 I CB 2.076 39.844 38.000 -0.387 0.000 1.243 20 I HN 0.699 nan 8.210 nan 0.000 0.483 21 S N 1.661 117.464 115.700 0.170 0.000 2.588 21 S HA 0.778 5.249 4.470 0.001 0.000 0.269 21 S C -0.776 173.991 174.600 0.279 0.000 1.157 21 S CA -0.515 57.820 58.200 0.224 0.000 0.824 21 S CB 1.137 64.267 63.200 -0.116 0.000 1.126 21 S HN 1.419 nan 8.310 nan 0.000 0.464 22 c N 0.199 118.863 118.600 0.105 0.000 3.239 22 c HA 0.960 5.531 4.570 0.001 0.000 0.317 22 c C -0.708 173.330 174.090 -0.085 0.000 1.310 22 c CA -0.321 56.003 56.329 -0.009 0.000 1.371 22 c CB 0.687 43.153 42.510 -0.074 0.000 1.714 22 c HN 1.791 nan 8.230 nan 0.000 0.473 23 V N 0.171 120.039 119.914 -0.076 0.000 2.588 23 V HA 0.874 4.995 4.120 0.001 0.000 0.304 23 V C -0.491 175.539 176.094 -0.106 0.000 1.042 23 V CA -0.402 61.846 62.300 -0.087 0.000 0.877 23 V CB 0.937 32.716 31.823 -0.074 0.000 0.996 23 V HN 0.943 nan 8.190 nan 0.000 0.425 24 V N 4.324 124.144 119.914 -0.156 0.000 2.472 24 V HA 0.791 4.911 4.120 0.001 0.000 0.290 24 V C 0.509 176.468 176.094 -0.225 0.000 1.037 24 V CA 0.182 62.347 62.300 -0.226 0.000 0.908 24 V CB 1.643 33.249 31.823 -0.362 0.000 0.985 24 V HN 1.246 nan 8.190 nan 0.000 0.454 25 S N 2.435 118.012 115.700 -0.205 0.000 2.600 25 S HA 0.984 5.455 4.470 0.001 0.000 0.300 25 S C -0.025 174.452 174.600 -0.204 0.000 1.087 25 S CA -0.055 58.039 58.200 -0.175 0.000 0.965 25 S CB 1.840 64.968 63.200 -0.121 0.000 1.089 25 S HN 2.201 nan 8.310 nan 0.000 0.496 31 N N 1.245 120.116 118.700 0.285 0.000 2.313 31 N HA 0.317 5.057 4.740 0.001 0.000 0.207 31 N C -0.662 174.948 175.510 0.167 0.000 1.141 31 N CA -0.077 53.068 53.050 0.158 0.000 0.830 31 N CB 0.256 38.787 38.487 0.074 0.000 1.008 31 N HN 0.753 nan 8.380 nan 0.000 0.481 32 Y N -1.947 118.376 120.300 0.037 0.000 2.425 32 Y HA 0.601 5.151 4.550 0.001 0.000 0.344 32 Y C -1.292 174.743 175.900 0.225 0.000 0.969 32 Y CA -1.682 56.434 58.100 0.026 0.000 1.052 32 Y CB 0.703 39.163 38.460 -0.001 0.000 1.215 32 Y HN -0.147 nan 8.280 nan 0.000 0.451 33 W N 4.827 126.079 121.300 -0.079 0.000 2.381 33 W HA 0.611 5.271 4.660 0.001 0.000 0.329 33 W C -0.688 175.748 176.519 -0.139 0.000 1.157 33 W CA -1.834 55.414 57.345 -0.161 0.000 1.240 33 W CB 1.531 30.930 29.460 -0.101 0.000 1.199 33 W HN 0.467 nan 8.180 nan 0.000 0.579 34 M N 2.325 121.959 119.600 0.056 0.000 2.395 34 M HA 0.340 4.820 4.480 0.001 0.000 0.307 34 M C -0.058 176.233 176.300 -0.015 0.000 1.091 34 M CA -0.649 54.642 55.300 -0.015 0.000 0.919 34 M CB 1.871 34.449 32.600 -0.037 0.000 1.662 34 M HN 0.477 nan 8.290 nan 0.000 0.440 35 S N 1.146 116.802 115.700 -0.073 0.000 2.667 35 S HA 0.825 5.296 4.470 0.001 0.000 0.292 35 S C -1.856 172.693 174.600 -0.087 0.000 1.126 35 S CA -0.725 57.517 58.200 0.070 0.000 0.881 35 S CB 1.888 65.309 63.200 0.369 0.000 1.132 35 S HN 0.669 nan 8.310 nan 0.000 0.492 36 W N 0.429 121.780 121.300 0.085 0.000 2.656 36 W HA 0.684 5.345 4.660 0.001 0.000 0.327 36 W C -1.238 175.336 176.519 0.091 0.000 1.041 36 W CA -0.620 56.798 57.345 0.122 0.000 1.229 36 W CB 2.149 31.681 29.460 0.120 0.000 1.397 36 W HN 0.579 nan 8.180 nan 0.000 0.479 37 V N 4.418 124.574 119.914 0.404 0.000 2.531 37 V HA 0.556 4.677 4.120 0.001 0.000 0.301 37 V C -0.167 176.098 176.094 0.284 0.000 1.034 37 V CA -1.264 61.233 62.300 0.329 0.000 0.865 37 V CB 1.564 33.582 31.823 0.325 0.000 0.995 37 V HN 0.574 nan 8.190 nan 0.000 0.424 38 R N 3.635 124.167 120.500 0.054 0.000 2.664 38 R HA 0.782 5.123 4.340 0.001 0.000 0.286 38 R C -0.886 175.431 176.300 0.029 0.000 0.967 38 R CA -0.816 55.170 56.100 -0.190 0.000 0.933 38 R CB 2.220 32.009 30.300 -0.852 0.000 1.146 38 R HN 0.665 nan 8.270 nan 0.000 0.468 39 Q N 1.833 121.669 119.800 0.061 0.000 2.330 39 Q HA 0.368 4.709 4.340 0.001 0.000 0.269 39 Q C -1.540 174.505 176.000 0.074 0.000 1.022 39 Q CA -0.593 55.288 55.803 0.129 0.000 0.796 39 Q CB 2.084 30.993 28.738 0.285 0.000 1.271 39 Q HN 0.909 nan 8.270 nan 0.000 0.450 40 S N 1.920 117.661 115.700 0.068 0.000 2.564 40 S HA 0.552 5.022 4.470 0.001 0.000 0.274 40 S C -2.462 172.176 174.600 0.063 0.000 1.124 40 S CA -1.243 56.998 58.200 0.068 0.000 0.869 40 S CB 1.725 64.966 63.200 0.068 0.000 1.105 40 S HN 0.476 nan 8.310 nan 0.000 0.472 41 P HA -0.071 nan 4.420 nan 0.000 0.220 41 P C 1.232 178.562 177.300 0.050 0.000 1.148 41 P CA 1.022 64.155 63.100 0.055 0.000 0.803 41 P CB 0.082 31.819 31.700 0.061 0.000 0.782 42 E N -0.443 119.790 120.200 0.055 0.000 2.250 42 E HA -0.029 4.322 4.350 0.001 0.000 0.192 42 E C 1.332 177.961 176.600 0.047 0.000 0.986 42 E CA 0.926 57.356 56.400 0.049 0.000 0.849 42 E CB -0.333 29.398 29.700 0.052 0.000 0.797 42 E HN 0.176 nan 8.360 nan 0.000 0.482 43 K N 0.621 121.052 120.400 0.052 0.000 2.402 43 K HA 0.217 4.537 4.320 0.001 0.000 0.204 43 K C 0.751 177.384 176.600 0.055 0.000 1.056 43 K CA 0.467 56.785 56.287 0.052 0.000 1.069 43 K CB 1.500 34.034 32.500 0.057 0.000 0.888 43 K HN 0.234 nan 8.250 nan 0.000 0.546 44 G N 1.917 110.748 108.800 0.051 0.000 2.569 44 G HA2 -0.309 3.651 3.960 0.001 0.000 0.259 44 G HA3 -0.309 3.651 3.960 0.001 0.000 0.259 44 G C -0.358 174.581 174.900 0.066 0.000 1.263 44 G CA -0.474 44.655 45.100 0.049 0.000 0.928 44 G HN 0.187 nan 8.290 nan 0.000 0.572 45 L N 1.111 122.374 121.223 0.068 0.000 2.315 45 L HA 0.463 4.803 4.340 0.001 0.000 0.283 45 L C 0.570 177.523 176.870 0.139 0.000 1.089 45 L CA 0.129 55.035 54.840 0.109 0.000 0.833 45 L CB 0.874 42.987 42.059 0.091 0.000 1.170 45 L HN 0.514 nan 8.230 nan 0.000 0.442 46 E N 2.981 123.277 120.200 0.159 0.000 2.185 46 E HA 0.102 4.453 4.350 0.001 0.000 0.261 46 E C -1.342 175.410 176.600 0.253 0.000 0.879 46 E CA -0.770 55.740 56.400 0.184 0.000 0.756 46 E CB 1.727 31.500 29.700 0.122 0.000 1.152 46 E HN 0.438 nan 8.360 nan 0.000 0.416 47 W N 5.108 126.488 121.300 0.132 0.000 2.251 47 W HA 0.112 4.773 4.660 0.001 0.000 0.327 47 W C 0.526 177.163 176.519 0.197 0.000 1.361 47 W CA 0.061 57.509 57.345 0.171 0.000 1.234 47 W CB 0.698 30.248 29.460 0.150 0.000 1.212 47 W HN 0.348 nan 8.180 nan 0.000 0.557 48 V N 2.501 122.131 119.914 -0.473 0.000 3.484 48 V HA 0.689 4.810 4.120 0.001 0.000 0.252 48 V C 0.449 176.116 176.094 -0.711 0.000 1.282 48 V CA 0.374 62.439 62.300 -0.391 0.000 1.104 48 V CB -0.704 31.196 31.823 0.129 0.000 0.868 48 V HN 0.988 nan 8.190 nan 0.000 0.457 49 A N -0.257 121.973 122.820 -0.984 0.000 2.597 49 A HA 0.797 5.117 4.320 0.001 0.000 0.292 49 A C -1.214 176.234 177.584 -0.227 0.000 1.057 49 A CA -0.183 51.543 52.037 -0.518 0.000 0.674 49 A CB 1.723 20.777 19.000 0.090 0.000 1.278 49 A HN 0.425 nan 8.150 nan 0.000 0.416 50 E N 0.159 120.352 120.200 -0.011 0.000 2.372 50 E HA 0.662 5.013 4.350 0.001 0.000 0.279 50 E C -2.025 174.608 176.600 0.054 0.000 0.946 50 E CA -0.482 56.038 56.400 0.200 0.000 0.769 50 E CB 2.033 32.034 29.700 0.502 0.000 1.230 50 E HN 0.858 nan 8.360 nan 0.000 0.442 51 I N 3.024 123.603 120.570 0.014 0.000 2.498 51 I HA 0.553 4.723 4.170 0.001 0.000 0.290 51 I C -0.910 175.113 176.117 -0.157 0.000 1.032 51 I CA -0.444 60.810 61.300 -0.077 0.000 1.073 51 I CB 1.055 39.028 38.000 -0.046 0.000 1.251 51 I HN 0.561 nan 8.210 nan 0.000 0.426 58 Y N -0.034 120.019 120.300 -0.412 0.000 2.524 58 Y HA 0.765 5.316 4.550 0.001 0.000 0.347 58 Y C -1.120 174.499 175.900 -0.468 0.000 1.005 58 Y CA -1.097 56.882 58.100 -0.202 0.000 1.025 58 Y CB 2.059 40.593 38.460 0.123 0.000 1.275 58 Y HN 0.801 nan 8.280 nan 0.000 0.460 59 Y N 0.263 120.714 120.300 0.253 0.000 2.492 59 Y HA 0.678 5.229 4.550 0.001 0.000 0.346 59 Y C 0.045 175.987 175.900 0.070 0.000 0.997 59 Y CA -1.619 56.488 58.100 0.012 0.000 1.025 59 Y CB 1.725 40.192 38.460 0.012 0.000 1.263 59 Y HN 0.761 nan 8.280 nan 0.000 0.454 60 A N 2.010 124.856 122.820 0.044 0.000 2.483 60 A HA 0.152 4.473 4.320 0.001 0.000 0.238 60 A C 1.168 178.834 177.584 0.137 0.000 1.070 60 A CA -0.278 51.871 52.037 0.186 0.000 0.770 60 A CB 0.359 19.415 19.000 0.094 0.000 1.008 60 A HN 0.861 nan 8.150 nan 0.000 0.497 61 E N 1.338 121.626 120.200 0.147 0.000 2.130 61 E HA -0.185 4.166 4.350 0.001 0.000 0.196 61 E C 2.328 178.936 176.600 0.013 0.000 0.998 61 E CA 1.853 58.302 56.400 0.082 0.000 0.806 61 E CB -0.566 29.183 29.700 0.081 0.000 0.738 61 E HN 0.873 nan 8.360 nan 0.000 0.459 62 S N 0.244 115.944 115.700 0.000 0.000 2.474 62 S HA -0.079 4.391 4.470 0.001 0.000 0.235 62 S C 1.856 176.358 174.600 -0.162 0.000 0.997 62 S CA 1.052 59.219 58.200 -0.054 0.000 0.949 62 S CB -0.201 62.982 63.200 -0.029 0.000 0.766 62 S HN 0.180 nan 8.310 nan 0.000 0.517 63 V N -2.857 116.916 119.914 -0.234 0.000 3.253 63 V HA 0.443 4.563 4.120 0.001 0.000 0.320 63 V C -0.047 175.816 176.094 -0.385 0.000 1.442 63 V CA -0.898 61.097 62.300 -0.508 0.000 1.097 63 V CB -0.551 30.632 31.823 -1.066 0.000 1.008 63 V HN 0.138 nan 8.190 nan 0.000 0.463 64 K N 1.675 121.956 120.400 -0.198 0.000 2.451 64 K HA 0.435 4.756 4.320 0.001 0.000 0.280 64 K C 1.356 177.837 176.600 -0.199 0.000 1.020 64 K CA 0.993 57.173 56.287 -0.178 0.000 1.008 64 K CB 0.631 33.100 32.500 -0.051 0.000 0.917 64 K HN 0.737 nan 8.250 nan 0.000 0.478 65 G N 2.524 111.181 108.800 -0.239 0.000 2.225 65 G HA2 -0.285 3.676 3.960 0.001 0.000 0.254 65 G HA3 -0.285 3.676 3.960 0.001 0.000 0.254 65 G C 0.881 175.691 174.900 -0.150 0.000 0.988 65 G CA 0.221 45.219 45.100 -0.170 0.000 0.625 65 G HN 0.594 nan 8.290 nan 0.000 0.527 66 K N -1.007 119.281 120.400 -0.186 0.000 2.287 66 K HA 0.339 4.660 4.320 0.001 0.000 0.199 66 K C 0.286 176.967 176.600 0.135 0.000 1.061 66 K CA 0.363 56.600 56.287 -0.084 0.000 0.976 66 K CB 0.409 32.797 32.500 -0.188 0.000 0.898 66 K HN 0.280 nan 8.250 nan 0.000 0.492 67 F N 1.537 121.348 119.950 -0.232 0.000 2.458 67 F HA 0.347 4.874 4.527 0.001 0.000 0.330 67 F C 0.201 175.792 175.800 -0.348 0.000 1.082 67 F CA -1.158 56.710 58.000 -0.220 0.000 0.995 67 F CB 1.702 40.630 39.000 -0.118 0.000 1.170 67 F HN -0.304 nan 8.300 nan 0.000 0.478 68 T N 4.349 118.916 114.554 0.022 0.000 2.906 68 T HA 0.451 4.801 4.350 0.001 0.000 0.302 68 T C -0.357 174.470 174.700 0.212 0.000 1.002 68 T CA -0.349 61.793 62.100 0.069 0.000 0.988 68 T CB 1.230 70.104 68.868 0.009 0.000 0.972 68 T HN 0.462 nan 8.240 nan 0.000 0.447 69 I N 3.467 124.303 120.570 0.443 0.000 2.488 69 I HA 0.721 4.892 4.170 0.001 0.000 0.299 69 I C -0.065 176.188 176.117 0.226 0.000 0.984 69 I CA 0.051 61.534 61.300 0.304 0.000 1.250 69 I CB 1.029 39.195 38.000 0.276 0.000 1.389 69 I HN 0.807 nan 8.210 nan 0.000 0.488 70 S N 7.111 122.949 115.700 0.230 0.000 2.587 70 S HA 0.678 5.149 4.470 0.001 0.000 0.269 70 S C -1.344 173.397 174.600 0.236 0.000 1.154 70 S CA -1.032 57.282 58.200 0.189 0.000 0.824 70 S CB 2.005 65.305 63.200 0.166 0.000 1.118 70 S HN 0.875 nan 8.310 nan 0.000 0.462 71 R N 0.673 121.286 120.500 0.187 0.000 2.626 71 R HA 0.608 4.949 4.340 0.001 0.000 0.274 71 R C -2.159 174.252 176.300 0.184 0.000 1.031 71 R CA -0.736 55.474 56.100 0.183 0.000 0.898 71 R CB 1.506 31.849 30.300 0.072 0.000 1.222 71 R HN 0.553 nan 8.270 nan 0.000 0.455 72 D N 1.731 122.260 120.400 0.216 0.000 2.454 72 D HA 0.148 4.788 4.640 0.001 0.000 0.225 72 D C -0.319 176.073 176.300 0.153 0.000 1.081 72 D CA -0.311 53.795 54.000 0.178 0.000 0.864 72 D CB 1.355 42.287 40.800 0.221 0.000 1.040 72 D HN 0.536 nan 8.370 nan 0.000 0.517 73 D N 0.582 121.062 120.400 0.134 0.000 2.263 73 D HA -0.177 4.463 4.640 0.001 0.000 0.208 73 D C 2.058 178.434 176.300 0.127 0.000 0.971 73 D CA 1.024 55.119 54.000 0.159 0.000 0.867 73 D CB 0.268 41.140 40.800 0.120 0.000 0.929 73 D HN 0.364 nan 8.370 nan 0.000 0.492 74 S N 1.007 116.764 115.700 0.095 0.000 2.343 74 S HA -0.159 4.311 4.470 0.001 0.000 0.219 74 S C 1.712 176.348 174.600 0.060 0.000 1.033 74 S CA 0.671 58.912 58.200 0.069 0.000 1.014 74 S CB -0.187 63.050 63.200 0.062 0.000 0.915 74 S HN 0.041 nan 8.310 nan 0.000 0.435 75 K N 1.324 121.766 120.400 0.071 0.000 2.444 75 K HA 0.293 4.613 4.320 0.001 0.000 0.193 75 K C 0.493 177.109 176.600 0.026 0.000 1.024 75 K CA 0.528 56.844 56.287 0.049 0.000 1.077 75 K CB -0.436 32.104 32.500 0.067 0.000 0.833 75 K HN 0.420 nan 8.250 nan 0.000 0.517 76 S N 1.144 116.875 115.700 0.051 0.000 3.614 76 S HA -0.198 4.273 4.470 0.001 0.000 0.360 76 S C 0.094 174.703 174.600 0.015 0.000 1.023 76 S CA 0.768 58.985 58.200 0.028 0.000 1.114 76 S CB -1.236 61.903 63.200 -0.102 0.000 0.907 76 S HN 0.512 nan 8.310 nan 0.000 0.470 77 R N 0.418 120.937 120.500 0.030 0.000 2.407 77 R HA 0.629 4.970 4.340 0.001 0.000 0.298 77 R C -0.178 176.014 176.300 -0.179 0.000 1.166 77 R CA -0.109 55.925 56.100 -0.111 0.000 1.006 77 R CB 0.414 30.631 30.300 -0.137 0.000 1.145 77 R HN 0.283 nan 8.270 nan 0.000 0.538 78 L N 3.625 124.781 121.223 -0.112 0.000 2.350 78 L HA 0.628 4.969 4.340 0.001 0.000 0.275 78 L C -0.955 175.884 176.870 -0.052 0.000 1.099 78 L CA -0.309 54.543 54.840 0.022 0.000 0.808 78 L CB 0.108 42.240 42.059 0.121 0.000 1.149 78 L HN 0.640 nan 8.230 nan 0.000 0.442 79 Y N 2.155 122.615 120.300 0.266 0.000 2.524 79 Y HA 0.769 5.320 4.550 0.001 0.000 0.344 79 Y C -0.239 175.757 175.900 0.160 0.000 1.012 79 Y CA -1.034 57.192 58.100 0.211 0.000 1.068 79 Y CB 2.200 40.709 38.460 0.081 0.000 1.249 79 Y HN 0.681 nan 8.280 nan 0.000 0.468 80 L N 2.761 123.989 121.223 0.008 0.000 2.372 80 L HA 0.495 4.836 4.340 0.001 0.000 0.273 80 L C -0.825 175.836 176.870 -0.348 0.000 0.989 80 L CA -0.567 54.055 54.840 -0.364 0.000 0.841 80 L CB 1.327 42.660 42.059 -1.209 0.000 1.225 80 L HN 0.683 nan 8.230 nan 0.000 0.414 81 Q N 4.098 123.775 119.800 -0.205 0.000 2.227 81 Q HA 0.862 5.202 4.340 0.001 0.000 0.245 81 Q C -1.715 174.136 176.000 -0.250 0.000 0.926 81 Q CA -0.077 55.611 55.803 -0.191 0.000 0.895 81 Q CB 1.292 29.970 28.738 -0.101 0.000 1.230 81 Q HN 0.728 nan 8.270 nan 0.000 0.450 82 L N 1.916 123.164 121.223 0.041 0.000 2.731 82 L HA 0.507 4.848 4.340 0.001 0.000 0.256 82 L C -1.023 175.879 176.870 0.054 0.000 0.947 82 L CA -0.794 54.089 54.840 0.071 0.000 0.914 82 L CB 2.207 44.304 42.059 0.064 0.000 1.470 82 L HN 0.649 nan 8.230 nan 0.000 0.421 83 R N -0.813 119.726 120.500 0.064 0.000 2.787 83 R HA 0.466 4.807 4.340 0.001 0.000 0.271 83 R C 0.952 177.294 176.300 0.071 0.000 0.993 83 R CA -0.193 55.937 56.100 0.050 0.000 0.993 83 R CB 1.578 31.896 30.300 0.029 0.000 1.155 83 R HN 0.764 nan 8.270 nan 0.000 0.486 84 T N -1.669 112.923 114.554 0.063 0.000 2.803 84 T HA -0.167 4.183 4.350 0.001 0.000 0.269 84 T C 0.953 175.708 174.700 0.092 0.000 1.052 84 T CA 1.461 63.608 62.100 0.078 0.000 1.136 84 T CB -0.192 68.715 68.868 0.064 0.000 0.864 84 T HN 0.592 nan 8.240 nan 0.000 0.467 85 E N 1.484 121.732 120.200 0.079 0.000 2.478 85 E HA 0.021 4.372 4.350 0.001 0.000 0.198 85 E C 1.420 178.090 176.600 0.118 0.000 1.046 85 E CA 0.578 57.028 56.400 0.083 0.000 0.870 85 E CB -0.245 29.489 29.700 0.057 0.000 0.818 85 E HN 0.548 nan 8.360 nan 0.000 0.527 86 D N 0.606 121.096 120.400 0.150 0.000 2.349 86 D HA -0.016 4.624 4.640 0.001 0.000 0.224 86 D C -0.085 176.398 176.300 0.306 0.000 1.029 86 D CA 0.460 54.614 54.000 0.257 0.000 0.879 86 D CB -0.010 40.967 40.800 0.295 0.000 0.906 86 D HN 0.053 nan 8.370 nan 0.000 0.528 87 T N 0.637 115.318 114.554 0.212 0.000 2.870 87 T HA 0.490 4.841 4.350 0.001 0.000 0.300 87 T C 0.636 175.464 174.700 0.213 0.000 0.989 87 T CA 0.027 62.248 62.100 0.203 0.000 1.139 87 T CB 1.500 70.463 68.868 0.157 0.000 0.920 87 T HN 0.240 nan 8.240 nan 0.000 0.537 88 G N 1.924 110.870 108.800 0.244 0.000 2.315 88 G HA2 0.403 4.364 3.960 0.001 0.000 0.294 88 G HA3 0.403 4.364 3.960 0.001 0.000 0.294 88 G C -1.766 173.249 174.900 0.192 0.000 1.300 88 G CA -1.040 44.157 45.100 0.162 0.000 0.843 88 G HN 0.683 nan 8.290 nan 0.000 0.527 89 I N 0.611 121.220 120.570 0.066 0.000 2.336 89 I HA 0.403 4.574 4.170 0.001 0.000 0.292 89 I C -0.959 175.099 176.117 -0.097 0.000 0.991 89 I CA -0.638 60.654 61.300 -0.012 0.000 1.227 89 I CB 1.268 39.182 38.000 -0.144 0.000 1.366 89 I HN 0.348 nan 8.210 nan 0.000 0.466 90 Y N 5.887 126.105 120.300 -0.135 0.000 2.328 90 Y HA 0.433 4.983 4.550 0.001 0.000 0.337 90 Y C -0.622 175.322 175.900 0.073 0.000 1.008 90 Y CA -0.459 57.684 58.100 0.071 0.000 1.129 90 Y CB 0.882 39.394 38.460 0.088 0.000 1.185 90 Y HN 0.337 nan 8.280 nan 0.000 0.476 91 Y N 1.225 121.813 120.300 0.481 0.000 2.341 91 Y HA 0.386 4.936 4.550 0.001 0.000 0.337 91 Y C 0.098 176.127 175.900 0.215 0.000 1.014 91 Y CA -0.959 57.384 58.100 0.405 0.000 1.111 91 Y CB 1.060 39.834 38.460 0.524 0.000 1.194 91 Y HN 0.517 nan 8.280 nan 0.000 0.462 92 c N 4.609 123.227 118.600 0.030 0.000 2.585 92 c HA 0.297 4.868 4.570 0.001 0.000 0.406 92 c C -0.318 173.728 174.090 -0.074 0.000 1.312 92 c CA -0.300 55.756 56.329 -0.455 0.000 1.924 92 c CB -1.476 40.690 42.510 -0.574 0.000 2.578 92 c HN 0.626 nan 8.230 nan 0.000 0.580 93 F N 5.206 124.921 119.950 -0.391 0.000 2.612 93 F HA 0.565 5.092 4.527 0.001 0.000 0.332 93 F C -1.142 174.468 175.800 -0.317 0.000 1.167 93 F CA -1.258 56.416 58.000 -0.543 0.000 0.970 93 F CB 0.571 39.031 39.000 -0.900 0.000 1.234 93 F HN 0.320 nan 8.300 nan 0.000 0.453 94 L N 8.697 129.603 121.223 -0.529 0.000 2.312 94 L HA 0.427 4.767 4.340 0.001 0.000 0.287 94 L C -2.182 174.193 176.870 -0.826 0.000 1.091 94 L CA -1.607 52.976 54.840 -0.428 0.000 0.846 94 L CB 0.232 42.267 42.059 -0.041 0.000 1.219 94 L HN 0.400 nan 8.230 nan 0.000 0.439 95 P HA 0.168 nan 4.420 nan 0.000 0.271 95 P C -0.396 176.632 177.300 -0.453 0.000 1.220 95 P CA 0.028 62.563 63.100 -0.941 0.000 0.768 95 P CB 0.701 32.134 31.700 -0.445 0.000 0.848 102 Y N -0.241 120.096 120.300 0.062 0.000 2.391 102 Y HA 0.581 5.132 4.550 0.001 0.000 0.341 102 Y C -0.728 175.268 175.900 0.160 0.000 0.965 102 Y CA -1.059 57.117 58.100 0.126 0.000 1.067 102 Y CB 1.264 39.735 38.460 0.018 0.000 1.199 102 Y HN -0.253 nan 8.280 nan 0.000 0.450 103 W N 0.936 122.411 121.300 0.291 0.000 2.689 103 W HA 0.720 5.380 4.660 0.001 0.000 0.340 103 W C 0.461 177.090 176.519 0.184 0.000 1.060 103 W CA -1.026 56.462 57.345 0.239 0.000 1.218 103 W CB 1.637 31.146 29.460 0.081 0.000 1.410 103 W HN 0.728 nan 8.180 nan 0.000 0.528 104 G N 0.425 109.479 108.800 0.423 0.000 2.535 104 G HA2 0.262 4.222 3.960 0.001 0.000 0.282 104 G HA3 0.262 4.222 3.960 0.001 0.000 0.282 104 G C 0.432 175.568 174.900 0.393 0.000 1.350 104 G CA -0.370 44.916 45.100 0.309 0.000 1.039 104 G HN 0.623 nan 8.290 nan 0.000 0.509 105 Q N -1.232 118.730 119.800 0.270 0.000 2.172 105 Q HA 0.348 4.689 4.340 0.001 0.000 0.200 105 Q C 1.092 177.237 176.000 0.242 0.000 0.964 105 Q CA 0.590 56.534 55.803 0.236 0.000 0.855 105 Q CB -0.020 28.796 28.738 0.128 0.000 0.918 105 Q HN 1.409 nan 8.270 nan 0.000 0.444 106 G N 0.240 109.124 108.800 0.139 0.000 3.338 106 G HA2 -0.113 3.848 3.960 0.001 0.000 0.686 106 G HA3 -0.113 3.848 3.960 0.001 0.000 0.686 106 G C -0.803 174.051 174.900 -0.076 0.000 1.053 106 G CA -0.214 44.758 45.100 -0.214 0.000 0.852 106 G HN 0.205 nan 8.290 nan 0.000 0.545 107 T N 0.993 115.535 114.554 -0.020 0.000 2.797 107 T HA 0.674 5.025 4.350 0.001 0.000 0.279 107 T C 0.744 175.445 174.700 0.001 0.000 0.991 107 T CA 0.525 62.628 62.100 0.005 0.000 0.979 107 T CB 1.283 70.174 68.868 0.038 0.000 0.943 107 T HN 1.555 nan 8.240 nan 0.000 0.444 108 S N 3.434 119.120 115.700 -0.023 0.000 2.531 108 S HA 0.491 4.962 4.470 0.001 0.000 0.279 108 S C -0.495 174.091 174.600 -0.023 0.000 1.305 108 S CA -0.493 57.701 58.200 -0.009 0.000 1.058 108 S CB 0.086 63.260 63.200 -0.043 0.000 0.899 108 S HN 0.582 nan 8.310 nan 0.000 0.493 109 V N 5.480 125.409 119.914 0.025 0.000 2.443 109 V HA 0.445 4.566 4.120 0.001 0.000 0.293 109 V C -0.257 175.860 176.094 0.038 0.000 1.021 109 V CA -0.638 61.639 62.300 -0.037 0.000 0.848 109 V CB 1.907 33.618 31.823 -0.187 0.000 0.998 109 V HN 0.970 nan 8.190 nan 0.000 0.424 110 T N 4.392 118.956 114.554 0.017 0.000 2.792 110 T HA 0.625 4.976 4.350 0.001 0.000 0.280 110 T C -0.506 174.250 174.700 0.093 0.000 0.990 110 T CA -0.481 61.660 62.100 0.068 0.000 0.960 110 T CB 1.753 70.639 68.868 0.030 0.000 0.939 110 T HN 0.310 nan 8.240 nan 0.000 0.439 111 V N 2.835 122.823 119.914 0.124 0.000 2.407 111 V HA 0.829 4.949 4.120 0.001 0.000 0.291 111 V C -0.155 176.025 176.094 0.143 0.000 1.018 111 V CA -0.533 61.835 62.300 0.113 0.000 0.842 111 V CB 1.306 33.184 31.823 0.092 0.000 0.996 111 V HN 0.959 nan 8.190 nan 0.000 0.426 112 S N 2.525 118.313 115.700 0.146 0.000 2.556 112 S HA 0.288 4.759 4.470 0.001 0.000 0.280 112 S C 0.873 175.514 174.600 0.068 0.000 1.141 112 S CA 0.138 58.419 58.200 0.135 0.000 0.883 112 S CB 1.985 65.346 63.200 0.269 0.000 1.103 112 S HN 1.067 nan 8.310 nan 0.000 0.453 113 S N 2.743 118.447 115.700 0.006 0.000 2.474 113 S HA 0.209 4.679 4.470 0.001 0.000 0.235 113 S C 0.996 175.554 174.600 -0.070 0.000 0.997 113 S CA 0.518 58.705 58.200 -0.023 0.000 0.949 113 S CB -0.547 62.635 63.200 -0.031 0.000 0.766 113 S HN 1.345 nan 8.310 nan 0.000 0.517 114 A N 1.928 124.647 122.820 -0.169 0.000 2.477 114 A HA 0.435 4.756 4.320 0.001 0.000 0.246 114 A C 0.270 177.765 177.584 -0.149 0.000 1.078 114 A CA -0.427 51.413 52.037 -0.328 0.000 0.770 114 A CB 0.180 18.659 19.000 -0.870 0.000 1.011 114 A HN 0.569 nan 8.150 nan 0.000 0.494 115 K N 1.475 121.834 120.400 -0.068 0.000 2.090 115 K HA 0.372 4.692 4.320 0.001 0.000 0.249 115 K C -0.307 176.407 176.600 0.191 0.000 0.995 115 K CA -0.423 55.906 56.287 0.070 0.000 0.914 115 K CB 0.727 33.250 32.500 0.038 0.000 1.057 115 K HN 0.613 nan 8.250 nan 0.000 0.462 116 T N 2.252 116.941 114.554 0.226 0.000 2.902 116 T HA 0.073 4.423 4.350 0.001 0.000 0.301 116 T C -0.623 174.216 174.700 0.232 0.000 1.012 116 T CA 0.314 62.582 62.100 0.280 0.000 1.151 116 T CB 0.414 69.396 68.868 0.191 0.000 0.946 116 T HN 0.512 nan 8.240 nan 0.000 0.542 117 T N 6.347 121.077 114.554 0.292 0.000 2.937 117 T HA 0.455 4.806 4.350 0.001 0.000 0.297 117 T C -2.643 172.177 174.700 0.200 0.000 0.991 117 T CA -1.265 60.957 62.100 0.203 0.000 0.990 117 T CB 1.869 70.838 68.868 0.169 0.000 0.991 117 T HN 0.244 nan 8.240 nan 0.000 0.440 118 P HA 0.347 nan 4.420 nan 0.000 0.277 118 P C -2.580 174.723 177.300 0.005 0.000 1.240 118 P CA -1.714 61.437 63.100 0.084 0.000 0.798 118 P CB -0.244 31.505 31.700 0.082 0.000 0.979 119 P HA 0.125 nan 4.420 nan 0.000 0.274 119 P C -0.778 176.448 177.300 -0.123 0.000 1.231 119 P CA -0.045 63.002 63.100 -0.090 0.000 0.790 119 P CB 0.511 32.051 31.700 -0.268 0.000 0.951 120 S N 0.634 116.228 115.700 -0.178 0.000 2.480 120 S HA 0.390 4.860 4.470 0.001 0.000 0.286 120 S C 0.002 174.197 174.600 -0.675 0.000 1.180 120 S CA -0.653 57.312 58.200 -0.391 0.000 1.075 120 S CB 0.741 63.706 63.200 -0.392 0.000 0.996 120 S HN 0.197 nan 8.310 nan 0.000 0.487 121 V N 4.398 123.954 119.914 -0.597 0.000 2.370 121 V HA 0.454 4.574 4.120 0.001 0.000 0.283 121 V C -1.337 174.532 176.094 -0.376 0.000 1.023 121 V CA -0.640 61.397 62.300 -0.438 0.000 0.857 121 V CB 0.372 32.060 31.823 -0.225 0.000 0.985 121 V HN 0.776 nan 8.190 nan 0.000 0.443 122 Y N 5.754 126.061 120.300 0.012 0.000 2.425 122 Y HA 0.589 5.140 4.550 0.001 0.000 0.344 122 Y C -2.392 173.531 175.900 0.038 0.000 0.969 122 Y CA -3.417 54.699 58.100 0.026 0.000 1.052 122 Y CB 2.126 40.607 38.460 0.034 0.000 1.215 122 Y HN 0.415 nan 8.280 nan 0.000 0.451 123 P HA 0.324 nan 4.420 nan 0.000 0.285 123 P C -1.029 176.361 177.300 0.151 0.000 1.259 123 P CA -0.269 62.931 63.100 0.167 0.000 0.794 123 P CB 1.451 33.243 31.700 0.153 0.000 0.940 124 L N 2.462 123.768 121.223 0.137 0.000 2.294 124 L HA 0.715 5.056 4.340 0.001 0.000 0.283 124 L C 0.380 177.263 176.870 0.022 0.000 1.015 124 L CA -0.702 54.188 54.840 0.083 0.000 0.831 124 L CB 1.430 43.538 42.059 0.082 0.000 1.217 124 L HN 0.365 nan 8.230 nan 0.000 0.420 125 A N 4.854 127.690 122.820 0.028 0.000 2.374 125 A HA 0.945 5.265 4.320 0.001 0.000 0.317 125 A C -2.239 175.362 177.584 0.029 0.000 1.094 125 A CA -1.268 50.769 52.037 0.001 0.000 0.765 125 A CB 0.905 19.997 19.000 0.154 0.000 1.268 125 A HN 0.530 nan 8.150 nan 0.000 0.438 137 M N 2.816 122.426 119.600 0.017 0.000 2.364 137 M HA 0.630 5.110 4.480 0.001 0.000 0.334 137 M C -0.762 175.541 176.300 0.005 0.000 1.107 137 M CA -0.488 54.815 55.300 0.006 0.000 0.988 137 M CB 1.276 33.871 32.600 -0.008 0.000 1.673 137 M HN 0.305 nan 8.290 nan 0.000 0.441 138 V N 2.974 122.886 119.914 -0.004 0.000 2.513 138 V HA 0.589 4.709 4.120 0.001 0.000 0.299 138 V C -0.411 175.610 176.094 -0.122 0.000 1.035 138 V CA -0.107 62.174 62.300 -0.031 0.000 0.889 138 V CB 2.168 34.014 31.823 0.037 0.000 0.988 138 V HN 0.950 nan 8.190 nan 0.000 0.440 139 T N 8.023 122.495 114.554 -0.137 0.000 2.829 139 T HA 0.681 5.032 4.350 0.001 0.000 0.282 139 T C -0.404 174.136 174.700 -0.266 0.000 0.990 139 T CA -0.133 61.857 62.100 -0.183 0.000 1.028 139 T CB 0.978 69.787 68.868 -0.098 0.000 0.951 139 T HN 0.522 nan 8.240 nan 0.000 0.460 140 L N 1.314 122.322 121.223 -0.359 0.000 2.230 140 L HA 0.993 5.334 4.340 0.001 0.000 0.255 140 L C 0.534 177.269 176.870 -0.224 0.000 1.039 140 L CA -1.067 53.553 54.840 -0.367 0.000 0.846 140 L CB 2.138 43.848 42.059 -0.581 0.000 1.419 140 L HN 0.815 nan 8.230 nan 0.000 0.435 141 G N -1.129 107.676 108.800 0.009 0.000 2.550 141 G HA2 0.551 4.511 3.960 0.001 0.000 0.293 141 G HA3 0.551 4.511 3.960 0.001 0.000 0.293 141 G C -2.309 172.869 174.900 0.464 0.000 1.402 141 G CA -0.356 44.917 45.100 0.290 0.000 0.784 141 G HN 0.583 nan 8.290 nan 0.000 0.482 142 c N -0.502 118.362 118.600 0.441 0.000 2.626 142 c HA 0.749 5.320 4.570 0.001 0.000 0.310 142 c C -0.718 173.467 174.090 0.159 0.000 1.191 142 c CA -0.545 55.904 56.329 0.200 0.000 1.517 142 c CB 0.988 43.472 42.510 -0.043 0.000 2.102 142 c HN 0.768 nan 8.230 nan 0.000 0.479 143 L N 4.449 125.750 121.223 0.129 0.000 2.298 143 L HA 0.699 5.039 4.340 0.001 0.000 0.284 143 L C -0.707 176.180 176.870 0.029 0.000 1.013 143 L CA 0.094 55.011 54.840 0.129 0.000 0.824 143 L CB 1.348 43.531 42.059 0.207 0.000 1.221 143 L HN 0.501 nan 8.230 nan 0.000 0.418 144 V N 5.519 125.455 119.914 0.037 0.000 2.294 144 V HA 0.448 4.568 4.120 0.001 0.000 0.272 144 V C -0.010 176.169 176.094 0.141 0.000 1.027 144 V CA -0.633 61.657 62.300 -0.016 0.000 0.823 144 V CB 0.755 32.541 31.823 -0.062 0.000 1.030 144 V HN 0.733 nan 8.190 nan 0.000 0.457 145 K N 3.160 123.596 120.400 0.061 0.000 2.270 145 K HA 0.654 4.975 4.320 0.001 0.000 0.255 145 K C 0.643 177.321 176.600 0.130 0.000 0.936 145 K CA 0.102 56.462 56.287 0.122 0.000 0.809 145 K CB 1.689 34.267 32.500 0.130 0.000 1.131 145 K HN 0.884 nan 8.250 nan 0.000 0.427 146 G N 3.399 112.255 108.800 0.092 0.000 2.324 146 G HA2 -0.263 3.698 3.960 0.001 0.000 0.292 146 G HA3 -0.263 3.698 3.960 0.001 0.000 0.292 146 G C -0.865 174.091 174.900 0.093 0.000 1.079 146 G CA 0.851 45.980 45.100 0.049 0.000 1.026 146 G HN 0.637 nan 8.290 nan 0.000 0.506 147 Y N -2.071 118.249 120.300 0.034 0.000 2.598 147 Y HA 0.896 5.447 4.550 0.001 0.000 0.340 147 Y C -0.557 175.478 175.900 0.226 0.000 1.038 147 Y CA -3.181 54.909 58.100 -0.017 0.000 1.100 147 Y CB 1.548 39.803 38.460 -0.342 0.000 1.281 147 Y HN 0.407 nan 8.280 nan 0.000 0.488 148 F N 2.723 122.801 119.950 0.214 0.000 2.650 148 F HA 0.630 5.158 4.527 0.001 0.000 0.310 148 F C -2.972 173.082 175.800 0.423 0.000 1.112 148 F CA -2.086 56.094 58.000 0.299 0.000 0.986 148 F CB 2.465 41.563 39.000 0.163 0.000 1.285 148 F HN 0.452 nan 8.300 nan 0.000 0.440 149 P HA 0.237 nan 4.420 nan 0.000 0.287 149 P C -0.973 176.246 177.300 -0.135 0.000 1.296 149 P CA -0.312 62.321 63.100 -0.778 0.000 0.811 149 P CB 1.158 32.476 31.700 -0.636 0.000 1.211 150 E N 0.308 120.258 120.200 -0.417 0.000 2.392 150 E HA 0.201 4.551 4.350 0.001 0.000 0.259 150 E C -1.803 174.716 176.600 -0.135 0.000 1.108 150 E CA -0.923 55.321 56.400 -0.261 0.000 0.916 150 E CB -0.140 29.227 29.700 -0.555 0.000 0.989 150 E HN 0.424 nan 8.360 nan 0.000 0.432 151 P HA 0.231 nan 4.420 nan 0.000 0.287 151 P C -0.769 176.535 177.300 0.007 0.000 1.290 151 P CA -0.582 62.493 63.100 -0.042 0.000 0.889 151 P CB 1.310 32.973 31.700 -0.060 0.000 1.190 152 V N -2.160 117.709 119.914 -0.074 0.000 2.881 152 V HA 0.875 4.996 4.120 0.001 0.000 0.316 152 V C -0.162 175.867 176.094 -0.109 0.000 1.070 152 V CA -0.647 61.562 62.300 -0.152 0.000 0.976 152 V CB 1.210 32.777 31.823 -0.425 0.000 1.038 152 V HN 0.765 nan 8.190 nan 0.000 0.446 153 T N 0.297 114.788 114.554 -0.105 0.000 2.885 153 T HA 0.828 5.178 4.350 0.001 0.000 0.285 153 T C -0.612 174.022 174.700 -0.109 0.000 1.019 153 T CA -0.705 61.345 62.100 -0.082 0.000 1.010 153 T CB 1.548 70.377 68.868 -0.065 0.000 1.022 153 T HN 0.938 nan 8.240 nan 0.000 0.466 154 V N 2.022 121.880 119.914 -0.093 0.000 2.656 154 V HA 0.727 4.848 4.120 0.001 0.000 0.307 154 V C -0.014 176.002 176.094 -0.131 0.000 1.051 154 V CA -0.641 61.569 62.300 -0.150 0.000 0.893 154 V CB 2.051 33.799 31.823 -0.126 0.000 0.999 154 V HN 1.177 nan 8.190 nan 0.000 0.426 155 T N 2.652 117.071 114.554 -0.224 0.000 2.906 155 T HA 0.586 4.936 4.350 0.001 0.000 0.295 155 T C -1.572 172.961 174.700 -0.279 0.000 1.061 155 T CA -0.393 61.630 62.100 -0.129 0.000 1.000 155 T CB 1.557 70.381 68.868 -0.073 0.000 1.103 155 T HN 0.578 nan 8.240 nan 0.000 0.486 156 W N 1.904 123.193 121.300 -0.019 0.000 2.532 156 W HA 0.441 5.102 4.660 0.001 0.000 0.321 156 W C 0.192 176.707 176.519 -0.006 0.000 1.037 156 W CA -0.576 56.760 57.345 -0.014 0.000 1.220 156 W CB 0.589 30.035 29.460 -0.023 0.000 1.361 156 W HN 0.641 nan 8.180 nan 0.000 0.468 157 N N 2.022 120.847 118.700 0.208 0.000 2.699 157 N HA -0.243 4.497 4.740 0.001 0.000 0.256 157 N C 0.276 175.833 175.510 0.078 0.000 0.993 157 N CA 1.587 54.714 53.050 0.128 0.000 0.759 157 N CB -1.605 36.966 38.487 0.141 0.000 0.906 157 N HN 0.538 nan 8.380 nan 0.000 0.541 158 S N -2.781 112.943 115.700 0.040 0.000 3.419 158 S HA -0.178 4.293 4.470 0.001 0.000 0.350 158 S C 1.506 176.124 174.600 0.029 0.000 1.128 158 S CA 2.002 60.213 58.200 0.017 0.000 0.999 158 S CB -1.458 61.750 63.200 0.012 0.000 0.923 158 S HN 1.514 nan 8.310 nan 0.000 0.522 159 G N -0.850 107.982 108.800 0.053 0.000 2.307 159 G HA2 -0.298 3.663 3.960 0.001 0.000 0.210 159 G HA3 -0.298 3.663 3.960 0.001 0.000 0.210 159 G C 0.895 175.829 174.900 0.056 0.000 1.005 159 G CA 0.460 45.591 45.100 0.051 0.000 0.634 159 G HN 0.848 nan 8.290 nan 0.000 0.496 160 S N 0.204 115.939 115.700 0.058 0.000 2.392 160 S HA -0.049 4.421 4.470 0.001 0.000 0.232 160 S C 1.079 175.708 174.600 0.048 0.000 1.041 160 S CA 1.306 59.536 58.200 0.050 0.000 1.026 160 S CB -0.164 63.069 63.200 0.056 0.000 0.845 160 S HN 0.542 nan 8.310 nan 0.000 0.465 161 L N 1.897 123.165 121.223 0.076 0.000 2.283 161 L HA 0.337 4.678 4.340 0.001 0.000 0.281 161 L C 0.937 177.838 176.870 0.052 0.000 1.033 161 L CA -0.387 54.479 54.840 0.044 0.000 0.848 161 L CB 1.261 43.342 42.059 0.036 0.000 1.226 161 L HN 0.180 nan 8.230 nan 0.000 0.429 162 S N -0.858 114.847 115.700 0.008 0.000 2.665 162 S HA 0.135 4.606 4.470 0.001 0.000 0.240 162 S C 0.817 175.380 174.600 -0.062 0.000 1.081 162 S CA -0.301 57.897 58.200 -0.003 0.000 0.887 162 S CB 0.279 63.481 63.200 0.003 0.000 0.805 162 S HN 0.405 nan 8.310 nan 0.000 0.486 163 S N 1.594 117.255 115.700 -0.066 0.000 2.549 163 S HA 0.483 4.954 4.470 0.001 0.000 0.286 163 S C 1.255 175.766 174.600 -0.149 0.000 1.314 163 S CA 0.482 58.625 58.200 -0.095 0.000 1.062 163 S CB 0.319 63.480 63.200 -0.065 0.000 0.865 163 S HN 1.333 nan 8.310 nan 0.000 0.498 164 G N 1.663 110.340 108.800 -0.205 0.000 2.155 164 G HA2 -0.236 3.724 3.960 0.001 0.000 0.257 164 G HA3 -0.236 3.724 3.960 0.001 0.000 0.257 164 G C 0.060 174.733 174.900 -0.379 0.000 0.983 164 G CA 0.139 45.077 45.100 -0.270 0.000 0.676 164 G HN 0.694 nan 8.290 nan 0.000 0.528 165 V N 2.012 121.703 119.914 -0.372 0.000 2.465 165 V HA 0.526 4.647 4.120 0.001 0.000 0.279 165 V C 0.091 175.901 176.094 -0.474 0.000 1.045 165 V CA -0.769 61.328 62.300 -0.340 0.000 0.938 165 V CB 1.492 33.248 31.823 -0.112 0.000 0.986 165 V HN 0.346 nan 8.190 nan 0.000 0.467 166 H N 2.278 121.288 119.070 -0.100 0.000 2.708 166 H HA 0.394 4.950 4.556 0.001 0.000 0.320 166 H C -0.392 174.804 175.328 -0.220 0.000 0.991 166 H CA -0.410 55.492 56.048 -0.243 0.000 1.243 166 H CB 1.792 31.327 29.762 -0.377 0.000 1.446 166 H HN 0.545 nan 8.280 nan 0.000 0.502 167 T N 5.012 119.510 114.554 -0.093 0.000 2.749 167 T HA 0.298 4.649 4.350 0.001 0.000 0.287 167 T C 0.296 174.922 174.700 -0.123 0.000 0.970 167 T CA -0.482 61.629 62.100 0.019 0.000 0.980 167 T CB 0.157 69.073 68.868 0.081 0.000 0.924 167 T HN 0.164 nan 8.240 nan 0.000 0.456 168 F N 3.511 123.532 119.950 0.118 0.000 2.371 168 F HA 0.403 4.931 4.527 0.001 0.000 0.329 168 F C -1.682 174.169 175.800 0.085 0.000 1.107 168 F CA -2.477 55.577 58.000 0.090 0.000 1.137 168 F CB 0.017 39.065 39.000 0.080 0.000 1.214 168 F HN 0.334 nan 8.300 nan 0.000 0.536 169 P HA 0.103 nan 4.420 nan 0.000 0.266 169 P C -0.849 176.569 177.300 0.195 0.000 1.195 169 P CA -0.187 63.011 63.100 0.163 0.000 0.768 169 P CB 0.348 32.130 31.700 0.137 0.000 0.838 170 A N 3.011 125.936 122.820 0.175 0.000 2.445 170 A HA 0.364 4.684 4.320 0.001 0.000 0.242 170 A C -0.163 177.582 177.584 0.268 0.000 1.075 170 A CA -0.018 52.156 52.037 0.228 0.000 0.777 170 A CB 0.089 19.204 19.000 0.191 0.000 1.013 170 A HN 0.386 nan 8.150 nan 0.000 0.493 171 V N 2.836 122.905 119.914 0.258 0.000 2.540 171 V HA 0.341 4.462 4.120 0.001 0.000 0.302 171 V C -0.396 175.744 176.094 0.076 0.000 1.035 171 V CA -0.541 61.866 62.300 0.178 0.000 0.873 171 V CB 1.538 33.417 31.823 0.093 0.000 0.992 171 V HN 0.819 nan 8.190 nan 0.000 0.428 172 L N 4.686 125.849 121.223 -0.100 0.000 2.281 172 L HA 0.477 4.817 4.340 0.001 0.000 0.285 172 L C -0.103 176.641 176.870 -0.210 0.000 1.074 172 L CA 0.784 55.361 54.840 -0.439 0.000 0.817 172 L CB 0.741 42.438 42.059 -0.604 0.000 1.168 172 L HN 0.708 nan 8.230 nan 0.000 0.434 173 Q N 3.244 122.930 119.800 -0.191 0.000 2.292 173 Q HA 0.357 4.698 4.340 0.001 0.000 0.270 173 Q C -0.289 175.638 176.000 -0.120 0.000 1.024 173 Q CA -0.503 55.230 55.803 -0.116 0.000 0.768 173 Q CB 1.842 30.539 28.738 -0.068 0.000 1.250 173 Q HN 0.795 nan 8.270 nan 0.000 0.447 174 S N 2.852 118.488 115.700 -0.107 0.000 3.706 174 S HA -0.181 4.290 4.470 0.001 0.000 0.363 174 S C -0.105 174.416 174.600 -0.132 0.000 0.999 174 S CA 0.986 59.127 58.200 -0.098 0.000 1.143 174 S CB -1.121 62.037 63.200 -0.070 0.000 0.902 174 S HN 1.024 nan 8.310 nan 0.000 0.476 175 D N -1.488 118.804 120.400 -0.179 0.000 3.079 175 D HA -0.189 4.452 4.640 0.001 0.000 0.214 175 D C -0.118 176.033 176.300 -0.248 0.000 1.145 175 D CA 1.594 55.444 54.000 -0.249 0.000 0.958 175 D CB -1.039 39.608 40.800 -0.255 0.000 1.117 175 D HN 0.637 nan 8.370 nan 0.000 0.416 176 L N -0.311 120.794 121.223 -0.196 0.000 2.388 176 L HA 0.479 4.820 4.340 0.001 0.000 0.264 176 L C -0.162 176.540 176.870 -0.279 0.000 0.998 176 L CA -1.022 53.739 54.840 -0.131 0.000 0.817 176 L CB 1.499 43.514 42.059 -0.074 0.000 1.338 176 L HN -0.220 nan 8.230 nan 0.000 0.414 177 Y N 0.060 120.158 120.300 -0.337 0.000 2.320 177 Y HA 0.503 5.054 4.550 0.001 0.000 0.324 177 Y C 0.323 175.891 175.900 -0.553 0.000 1.190 177 Y CA -0.197 57.573 58.100 -0.549 0.000 1.215 177 Y CB 1.968 39.869 38.460 -0.931 0.000 1.221 177 Y HN 0.377 nan 8.280 nan 0.000 0.486 178 T N 4.696 119.227 114.554 -0.040 0.000 2.886 178 T HA 0.621 4.972 4.350 0.001 0.000 0.292 178 T C -1.351 173.483 174.700 0.223 0.000 1.012 178 T CA -0.689 61.480 62.100 0.115 0.000 0.982 178 T CB 1.049 69.967 68.868 0.083 0.000 1.018 178 T HN 0.461 nan 8.240 nan 0.000 0.451 179 L N 0.638 122.046 121.223 0.308 0.000 2.327 179 L HA 1.045 5.385 4.340 0.001 0.000 0.258 179 L C -0.416 176.576 176.870 0.203 0.000 1.024 179 L CA -0.889 54.103 54.840 0.253 0.000 0.825 179 L CB 1.828 44.050 42.059 0.272 0.000 1.386 179 L HN 0.668 nan 8.230 nan 0.000 0.417 180 S N -0.218 115.622 115.700 0.233 0.000 2.595 180 S HA 0.892 5.363 4.470 0.001 0.000 0.281 180 S C -0.764 174.075 174.600 0.398 0.000 1.117 180 S CA -0.417 57.926 58.200 0.238 0.000 0.873 180 S CB 1.437 64.719 63.200 0.137 0.000 1.108 180 S HN 1.132 nan 8.310 nan 0.000 0.477 181 S N 0.742 116.679 115.700 0.395 0.000 2.547 181 S HA 0.777 5.247 4.470 0.001 0.000 0.281 181 S C -0.777 174.125 174.600 0.503 0.000 1.118 181 S CA -0.421 58.076 58.200 0.496 0.000 0.947 181 S CB 1.320 64.818 63.200 0.497 0.000 1.053 181 S HN 1.390 nan 8.310 nan 0.000 0.482 182 S N 2.536 118.468 115.700 0.386 0.000 2.578 182 S HA 0.866 5.337 4.470 0.001 0.000 0.301 182 S C -0.860 173.592 174.600 -0.246 0.000 1.091 182 S CA -0.728 57.548 58.200 0.126 0.000 1.032 182 S CB 1.619 64.943 63.200 0.207 0.000 1.064 182 S HN 0.951 nan 8.310 nan 0.000 0.508 183 V N 1.578 121.144 119.914 -0.580 0.000 2.760 183 V HA 0.689 4.810 4.120 0.001 0.000 0.309 183 V C -1.081 174.727 176.094 -0.475 0.000 1.077 183 V CA -0.151 61.700 62.300 -0.749 0.000 0.910 183 V CB 2.277 33.226 31.823 -1.458 0.000 1.008 183 V HN 1.139 nan 8.190 nan 0.000 0.424 184 T N 6.210 120.570 114.554 -0.324 0.000 2.792 184 T HA 0.699 5.050 4.350 0.001 0.000 0.280 184 T C -0.527 174.067 174.700 -0.176 0.000 0.990 184 T CA -0.291 61.685 62.100 -0.207 0.000 0.960 184 T CB 1.281 70.077 68.868 -0.120 0.000 0.939 184 T HN 1.098 nan 8.240 nan 0.000 0.439 185 V N 1.507 121.339 119.914 -0.137 0.000 3.102 185 V HA 0.820 4.941 4.120 0.001 0.000 0.312 185 V C -3.116 172.967 176.094 -0.018 0.000 1.135 185 V CA -3.435 58.821 62.300 -0.073 0.000 1.022 185 V CB 1.773 33.562 31.823 -0.056 0.000 1.056 185 V HN 0.455 nan 8.190 nan 0.000 0.436 186 P HA 0.246 nan 4.420 nan 0.000 0.268 186 P C 0.782 178.120 177.300 0.064 0.000 1.205 186 P CA 0.288 63.403 63.100 0.027 0.000 0.771 186 P CB 0.820 32.534 31.700 0.023 0.000 0.858 187 S N 1.273 117.016 115.700 0.071 0.000 2.419 187 S HA -0.143 4.327 4.470 0.001 0.000 0.235 187 S C 1.687 176.345 174.600 0.097 0.000 1.019 187 S CA 1.761 60.027 58.200 0.110 0.000 0.982 187 S CB -0.792 62.459 63.200 0.085 0.000 0.789 187 S HN 0.669 nan 8.310 nan 0.000 0.490 188 S N 1.002 116.739 115.700 0.062 0.000 2.555 188 S HA -0.053 4.418 4.470 0.001 0.000 0.230 188 S C 1.597 176.227 174.600 0.050 0.000 0.978 188 S CA 1.088 59.313 58.200 0.042 0.000 0.934 188 S CB -0.581 62.636 63.200 0.028 0.000 0.766 188 S HN 0.697 nan 8.310 nan 0.000 0.533 189 T N -4.310 110.296 114.554 0.087 0.000 2.985 189 T HA 0.276 4.626 4.350 0.001 0.000 0.254 189 T C -0.292 174.516 174.700 0.179 0.000 1.021 189 T CA -0.610 61.551 62.100 0.101 0.000 0.957 189 T CB -0.224 68.698 68.868 0.090 0.000 1.047 189 T HN 0.549 nan 8.240 nan 0.000 0.511 190 W N 2.405 123.706 121.300 0.000 0.000 3.022 190 W HA 0.561 5.221 4.660 0.001 0.000 0.335 190 W C -2.548 173.976 176.519 0.008 0.000 1.133 190 W CA -2.311 55.039 57.345 0.008 0.000 1.219 190 W CB 2.203 31.665 29.460 0.004 0.000 1.409 190 W HN -0.243 nan 8.180 nan 0.000 0.507 191 P HA 0.029 nan 4.420 nan 0.000 0.253 191 P C 0.905 177.908 177.300 -0.495 0.000 1.260 191 P CA 0.665 62.962 63.100 -1.339 0.000 0.800 191 P CB 0.605 31.445 31.700 -1.433 0.000 1.162 192 S N -0.003 115.543 115.700 -0.256 0.000 2.382 192 S HA -0.093 4.377 4.470 0.001 0.000 0.228 192 S C 0.885 175.443 174.600 -0.071 0.000 1.027 192 S CA 1.138 59.261 58.200 -0.129 0.000 0.991 192 S CB -0.217 62.941 63.200 -0.069 0.000 0.823 192 S HN 0.401 nan 8.310 nan 0.000 0.469 193 E N 0.712 120.899 120.200 -0.023 0.000 2.212 193 E HA 0.336 4.686 4.350 0.001 0.000 0.270 193 E C -0.210 176.446 176.600 0.095 0.000 0.956 193 E CA -0.501 55.921 56.400 0.038 0.000 0.825 193 E CB 1.298 31.038 29.700 0.067 0.000 1.167 193 E HN 0.248 nan 8.360 nan 0.000 0.400 194 T N -1.348 113.274 114.554 0.114 0.000 2.907 194 T HA 0.372 4.723 4.350 0.001 0.000 0.298 194 T C -0.105 174.754 174.700 0.264 0.000 1.017 194 T CA -0.708 61.499 62.100 0.179 0.000 1.118 194 T CB 0.562 69.506 68.868 0.126 0.000 0.948 194 T HN 0.097 nan 8.240 nan 0.000 0.531 195 V N 3.255 123.393 119.914 0.374 0.000 2.588 195 V HA 0.639 4.759 4.120 0.001 0.000 0.304 195 V C -0.065 176.230 176.094 0.335 0.000 1.042 195 V CA -0.710 61.793 62.300 0.338 0.000 0.877 195 V CB 2.246 34.229 31.823 0.265 0.000 0.996 195 V HN 1.189 nan 8.190 nan 0.000 0.425 196 T N 3.061 117.808 114.554 0.321 0.000 2.991 196 T HA 0.331 4.682 4.350 0.001 0.000 0.303 196 T C -0.432 174.242 174.700 -0.043 0.000 1.015 196 T CA -0.457 61.732 62.100 0.149 0.000 1.007 196 T CB 1.157 70.075 68.868 0.085 0.000 1.034 196 T HN 0.976 nan 8.240 nan 0.000 0.446 197 c N 3.155 121.498 118.600 -0.429 0.000 2.330 197 c HA 0.710 5.281 4.570 0.001 0.000 0.344 197 c C 0.024 173.817 174.090 -0.495 0.000 1.273 197 c CA -1.123 54.618 56.329 -0.980 0.000 1.879 197 c CB -1.209 40.303 42.510 -1.665 0.000 2.376 197 c HN 0.880 nan 8.230 nan 0.000 0.534 198 N N 2.390 120.839 118.700 -0.417 0.000 2.437 198 N HA 0.562 5.302 4.740 0.001 0.000 0.259 198 N C -0.972 174.391 175.510 -0.246 0.000 0.983 198 N CA -0.453 52.451 53.050 -0.244 0.000 0.937 198 N CB 1.647 40.041 38.487 -0.154 0.000 1.122 198 N HN 0.642 nan 8.380 nan 0.000 0.499 199 V N 1.224 121.014 119.914 -0.207 0.000 2.448 199 V HA 0.792 4.913 4.120 0.001 0.000 0.295 199 V C -0.179 175.832 176.094 -0.139 0.000 1.025 199 V CA -0.814 61.372 62.300 -0.191 0.000 0.859 199 V CB 1.264 32.961 31.823 -0.210 0.000 0.988 199 V HN 0.771 nan 8.190 nan 0.000 0.431 200 A N 3.190 125.938 122.820 -0.121 0.000 2.342 200 A HA 0.727 5.047 4.320 0.001 0.000 0.323 200 A C -0.653 176.897 177.584 -0.057 0.000 1.125 200 A CA -0.495 51.492 52.037 -0.082 0.000 0.785 200 A CB 0.942 19.897 19.000 -0.074 0.000 1.221 200 A HN 0.979 nan 8.150 nan 0.000 0.463 201 H N 4.186 123.161 119.070 -0.158 0.000 2.716 201 H HA 0.283 4.839 4.556 0.001 0.000 0.260 201 H C -2.374 172.896 175.328 -0.097 0.000 1.280 201 H CA -1.762 54.187 56.048 -0.164 0.000 1.506 201 H CB 1.651 31.296 29.762 -0.196 0.000 1.514 201 H HN 0.376 nan 8.280 nan 0.000 0.502 202 P HA -0.122 nan 4.420 nan 0.000 0.216 202 P C 1.509 178.638 177.300 -0.285 0.000 1.150 202 P CA 1.684 64.652 63.100 -0.219 0.000 0.837 202 P CB 0.177 31.779 31.700 -0.163 0.000 0.786 203 A N 0.106 122.633 122.820 -0.488 0.000 1.997 203 A HA -0.213 4.107 4.320 0.001 0.000 0.221 203 A C 2.058 179.512 177.584 -0.217 0.000 1.172 203 A CA 2.477 54.291 52.037 -0.372 0.000 0.645 203 A CB -1.374 17.361 19.000 -0.441 0.000 0.813 203 A HN 0.387 nan 8.150 nan 0.000 0.454 204 S N -2.583 112.991 115.700 -0.211 0.000 2.663 204 S HA 0.334 4.804 4.470 0.001 0.000 0.243 204 S C 0.426 175.034 174.600 0.013 0.000 1.009 204 S CA 0.732 58.946 58.200 0.024 0.000 0.988 204 S CB -0.316 63.031 63.200 0.245 0.000 0.896 204 S HN 0.851 nan 8.310 nan 0.000 0.502 205 S N 1.016 116.690 115.700 -0.044 0.000 3.549 205 S HA -0.140 4.330 4.470 0.001 0.000 0.366 205 S C 0.148 174.745 174.600 -0.006 0.000 1.012 205 S CA 1.066 59.248 58.200 -0.029 0.000 1.141 205 S CB -2.424 60.766 63.200 -0.018 0.000 0.910 205 S HN 0.776 nan 8.310 nan 0.000 0.471 206 T N 2.271 116.832 114.554 0.011 0.000 2.799 206 T HA 0.532 4.883 4.350 0.001 0.000 0.286 206 T C 0.080 174.769 174.700 -0.017 0.000 0.973 206 T CA -0.409 61.699 62.100 0.013 0.000 1.035 206 T CB 1.228 70.124 68.868 0.047 0.000 0.932 206 T HN 0.228 nan 8.240 nan 0.000 0.469 207 K N 2.275 122.656 120.400 -0.031 0.000 2.535 207 K HA 0.649 4.969 4.320 0.001 0.000 0.250 207 K C -1.518 175.050 176.600 -0.054 0.000 0.948 207 K CA -0.692 55.566 56.287 -0.048 0.000 0.796 207 K CB 2.378 34.853 32.500 -0.042 0.000 1.216 207 K HN 0.305 nan 8.250 nan 0.000 0.432 208 V N 1.806 121.674 119.914 -0.076 0.000 2.876 208 V HA 0.373 4.493 4.120 0.001 0.000 0.312 208 V C -1.139 174.899 176.094 -0.092 0.000 1.085 208 V CA -0.917 61.338 62.300 -0.076 0.000 0.945 208 V CB 2.319 34.089 31.823 -0.088 0.000 1.017 208 V HN 0.722 nan 8.190 nan 0.000 0.428 209 D N 2.893 123.250 120.400 -0.070 0.000 2.408 209 D HA 0.268 4.909 4.640 0.001 0.000 0.261 209 D C -0.558 175.710 176.300 -0.053 0.000 1.190 209 D CA -0.553 53.402 54.000 -0.075 0.000 0.910 209 D CB 2.078 42.850 40.800 -0.046 0.000 1.097 209 D HN 0.317 nan 8.370 nan 0.000 0.522 210 K N 1.823 122.175 120.400 -0.080 0.000 2.262 210 K HA 0.126 4.447 4.320 0.001 0.000 0.282 210 K C -0.006 176.602 176.600 0.013 0.000 1.066 210 K CA -0.542 55.726 56.287 -0.032 0.000 0.901 210 K CB 0.905 33.375 32.500 -0.050 0.000 1.089 210 K HN 0.064 nan 8.250 nan 0.000 0.476 211 K N 5.024 125.463 120.400 0.065 0.000 2.298 211 K HA 0.140 4.460 4.320 0.001 0.000 0.280 211 K C -0.410 176.297 176.600 0.179 0.000 1.032 211 K CA -0.465 55.899 56.287 0.127 0.000 0.958 211 K CB 0.519 33.089 32.500 0.118 0.000 0.978 211 K HN 0.527 nan 8.250 nan 0.000 0.472 212 I N 6.301 127.030 120.570 0.265 0.000 2.291 212 I HA 0.077 4.247 4.170 0.001 0.000 0.290 212 I C 0.273 176.679 176.117 0.481 0.000 1.050 212 I CA -0.561 60.924 61.300 0.308 0.000 1.245 212 I CB 0.448 38.576 38.000 0.213 0.000 1.405 212 I HN 0.334 nan 8.210 nan 0.000 0.478 213 V N 7.448 127.576 119.914 0.357 0.000 2.532 213 V HA 0.687 4.808 4.120 0.001 0.000 0.295 213 V C -2.298 174.018 176.094 0.370 0.000 1.041 213 V CA -1.744 60.740 62.300 0.307 0.000 0.926 213 V CB 1.442 33.357 31.823 0.153 0.000 0.992 213 V HN 0.535 nan 8.190 nan 0.000 0.457 214 P HA 0.323 nan 4.420 nan 0.000 0.271 214 P C -0.431 176.956 177.300 0.144 0.000 1.218 214 P CA -0.201 63.037 63.100 0.231 0.000 0.780 214 P CB 0.689 32.320 31.700 -0.115 0.000 0.901 215 R N 0.000 120.590 120.500 0.150 0.000 2.786 215 R HA 0.000 4.341 4.340 0.001 0.000 0.208 215 R CA 0.000 56.158 56.100 0.096 0.000 0.921 215 R CB 0.000 30.356 30.300 0.093 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535