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 1cd1_1_C DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGcEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PSSAHGHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYW 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.352 175.510 -0.263 0.000 1.280 7 N CA 0.000 52.983 53.050 -0.112 0.000 0.885 7 N CB 0.000 38.412 38.487 -0.125 0.000 1.341 8 Y N 0.254 120.521 120.300 -0.056 0.000 2.576 8 Y HA 0.640 5.189 4.550 -0.001 0.000 0.346 8 Y C 0.091 176.017 175.900 0.043 0.000 1.018 8 Y CA -0.535 57.575 58.100 0.016 0.000 1.050 8 Y CB 2.253 40.752 38.460 0.065 0.000 1.280 8 Y HN 0.015 nan 8.280 nan 0.000 0.474 9 T N 2.992 117.722 114.554 0.294 0.000 2.821 9 T HA 0.272 4.622 4.350 -0.001 0.000 0.307 9 T C -1.263 173.688 174.700 0.418 0.000 1.034 9 T CA -0.402 61.873 62.100 0.292 0.000 0.953 9 T CB -0.164 68.826 68.868 0.203 0.000 0.968 9 T HN 0.353 nan 8.240 nan 0.000 0.462 10 F N 5.975 126.075 119.950 0.250 0.000 2.391 10 F HA 0.506 5.032 4.527 -0.001 0.000 0.359 10 F C 0.516 176.448 175.800 0.221 0.000 1.122 10 F CA -1.131 57.009 58.000 0.234 0.000 1.120 10 F CB 0.467 39.573 39.000 0.176 0.000 1.142 10 F HN 0.450 nan 8.300 nan 0.000 0.483 11 R N 4.743 125.169 120.500 -0.123 0.000 2.803 11 R HA 0.722 5.062 4.340 -0.001 0.000 0.276 11 R C -1.618 174.487 176.300 -0.324 0.000 0.978 11 R CA -0.953 55.083 56.100 -0.106 0.000 0.939 11 R CB 1.207 31.637 30.300 0.217 0.000 1.179 11 R HN 0.689 nan 8.270 nan 0.000 0.472 12 C N 4.391 123.548 119.300 -0.237 0.000 2.534 12 C HA 0.420 4.880 4.460 -0.001 0.000 0.309 12 C C -0.731 174.249 174.990 -0.017 0.000 1.072 12 C CA -0.934 57.978 59.018 -0.176 0.000 1.441 12 C CB -0.155 27.405 27.740 -0.300 0.000 1.906 12 C HN 0.678 nan 8.230 nan 0.000 0.429 13 L N 5.068 126.348 121.223 0.094 0.000 2.342 13 L HA 0.409 4.748 4.340 -0.001 0.000 0.285 13 L C 0.517 177.451 176.870 0.107 0.000 1.095 13 L CA 0.992 55.909 54.840 0.129 0.000 0.843 13 L CB -0.208 41.963 42.059 0.187 0.000 1.201 13 L HN 0.791 nan 8.230 nan 0.000 0.445 14 Q N 5.368 125.220 119.800 0.086 0.000 2.230 14 Q HA 0.634 4.974 4.340 -0.001 0.000 0.253 14 Q C -0.923 175.131 176.000 0.090 0.000 0.919 14 Q CA -0.557 55.286 55.803 0.067 0.000 0.908 14 Q CB 1.687 30.443 28.738 0.030 0.000 1.245 14 Q HN 0.701 nan 8.270 nan 0.000 0.437 15 M N 1.207 120.856 119.600 0.081 0.000 2.090 15 M HA 0.450 4.930 4.480 -0.001 0.000 0.277 15 M C -1.380 174.982 176.300 0.103 0.000 0.935 15 M CA -0.700 54.667 55.300 0.113 0.000 0.966 15 M CB 1.844 34.510 32.600 0.110 0.000 1.635 15 M HN 0.181 nan 8.290 nan 0.000 0.446 16 S N 2.007 117.825 115.700 0.197 0.000 2.429 16 S HA 0.587 5.057 4.470 -0.001 0.000 0.302 16 S C -0.278 174.452 174.600 0.217 0.000 1.115 16 S CA -0.584 57.754 58.200 0.230 0.000 1.095 16 S CB 1.471 65.063 63.200 0.654 0.000 0.987 16 S HN 0.699 nan 8.310 nan 0.000 0.474 17 S N 2.760 118.458 115.700 -0.003 0.000 2.552 17 S HA 0.561 5.030 4.470 -0.001 0.000 0.314 17 S C -1.105 173.518 174.600 0.038 0.000 1.099 17 S CA -0.565 57.750 58.200 0.192 0.000 1.070 17 S CB 0.230 63.642 63.200 0.354 0.000 0.998 17 S HN 0.554 nan 8.310 nan 0.000 0.474 18 F N 2.008 122.143 119.950 0.308 0.000 2.359 18 F HA 0.468 4.995 4.527 -0.001 0.000 0.369 18 F C 1.009 177.078 175.800 0.448 0.000 1.084 18 F CA -0.846 57.370 58.000 0.361 0.000 1.096 18 F CB 0.916 40.075 39.000 0.266 0.000 1.335 18 F HN 0.723 nan 8.300 nan 0.000 0.457 19 A N 3.033 126.220 122.820 0.611 0.000 1.898 19 A HA 0.100 4.420 4.320 -0.001 0.000 0.214 19 A C 0.541 178.274 177.584 0.249 0.000 1.183 19 A CA 1.465 53.706 52.037 0.341 0.000 0.622 19 A CB -0.365 18.662 19.000 0.046 0.000 0.824 19 A HN 0.781 nan 8.150 nan 0.000 0.444 20 N N -3.297 115.505 118.700 0.171 0.000 3.261 20 N HA 0.270 5.010 4.740 -0.001 0.000 0.248 20 N C -0.406 174.942 175.510 -0.269 0.000 1.498 20 N CA -0.440 52.357 53.050 -0.422 0.000 0.884 20 N CB 0.124 38.469 38.487 -0.237 0.000 1.428 20 N HN 0.078 nan 8.380 nan 0.000 0.517 21 R N -1.244 118.971 120.500 -0.475 0.000 2.389 21 R HA 0.213 4.553 4.340 -0.001 0.000 0.210 21 R C 0.438 176.740 176.300 0.004 0.000 1.157 21 R CA 1.007 57.057 56.100 -0.083 0.000 1.169 21 R CB -0.609 29.647 30.300 -0.074 0.000 1.004 21 R HN 0.552 nan 8.270 nan 0.000 0.482 22 S N -1.731 113.986 115.700 0.028 0.000 2.661 22 S HA 0.093 4.562 4.470 -0.001 0.000 0.275 22 S C -0.990 173.674 174.600 0.106 0.000 1.075 22 S CA -0.922 57.309 58.200 0.052 0.000 1.251 22 S CB 0.136 63.361 63.200 0.041 0.000 1.167 22 S HN 0.537 nan 8.310 nan 0.000 0.648 23 W N 2.677 123.951 121.300 -0.042 0.000 2.393 23 W HA 0.738 5.398 4.660 -0.001 0.000 0.315 23 W C -1.119 175.345 176.519 -0.091 0.000 1.009 23 W CA -0.106 57.205 57.345 -0.056 0.000 1.313 23 W CB 1.567 30.999 29.460 -0.047 0.000 1.269 23 W HN 0.077 nan 8.180 nan 0.000 0.420 24 S N 4.846 120.156 115.700 -0.649 0.000 2.548 24 S HA 0.655 5.124 4.470 -0.001 0.000 0.286 24 S C -1.257 172.666 174.600 -1.128 0.000 1.098 24 S CA -0.908 56.816 58.200 -0.792 0.000 0.930 24 S CB 2.288 65.062 63.200 -0.710 0.000 1.070 24 S HN 0.474 nan 8.310 nan 0.000 0.480 25 R N 1.458 121.379 120.500 -0.965 0.000 2.510 25 R HA 0.506 4.846 4.340 -0.001 0.000 0.287 25 R C -1.629 174.433 176.300 -0.398 0.000 1.084 25 R CA -0.228 55.433 56.100 -0.732 0.000 0.934 25 R CB 1.544 31.386 30.300 -0.764 0.000 1.201 25 R HN 0.738 nan 8.270 nan 0.000 0.431 26 T N 1.255 115.611 114.554 -0.330 0.000 2.879 26 T HA 0.551 4.900 4.350 -0.001 0.000 0.290 26 T C -1.227 173.341 174.700 -0.220 0.000 0.993 26 T CA -0.580 61.400 62.100 -0.200 0.000 0.975 26 T CB 1.511 70.292 68.868 -0.145 0.000 0.981 26 T HN 0.590 nan 8.240 nan 0.000 0.439 27 D N 1.860 122.191 120.400 -0.115 0.000 2.523 27 D HA 0.758 5.398 4.640 -0.001 0.000 0.236 27 D C -0.728 175.575 176.300 0.005 0.000 1.094 27 D CA -0.555 53.398 54.000 -0.078 0.000 0.942 27 D CB 2.221 43.010 40.800 -0.019 0.000 1.447 27 D HN 0.623 nan 8.370 nan 0.000 0.479 28 S N -0.407 115.337 115.700 0.073 0.000 2.704 28 S HA 0.868 5.338 4.470 -0.001 0.000 0.296 28 S C -1.431 173.241 174.600 0.120 0.000 1.138 28 S CA -0.908 57.357 58.200 0.109 0.000 0.875 28 S CB 2.125 65.410 63.200 0.141 0.000 1.151 28 S HN 0.359 nan 8.310 nan 0.000 0.500 29 V N 1.419 121.393 119.914 0.101 0.000 2.823 29 V HA 0.597 4.717 4.120 -0.001 0.000 0.296 29 V C -1.346 174.737 176.094 -0.018 0.000 1.250 29 V CA -0.527 61.796 62.300 0.038 0.000 0.939 29 V CB 1.699 33.594 31.823 0.121 0.000 1.062 29 V HN 1.039 nan 8.190 nan 0.000 0.433 30 V N 3.668 123.488 119.914 -0.157 0.000 2.815 30 V HA 0.914 5.034 4.120 -0.001 0.000 0.314 30 V C -1.312 174.579 176.094 -0.339 0.000 1.064 30 V CA -0.591 61.604 62.300 -0.176 0.000 0.952 30 V CB 2.129 33.836 31.823 -0.193 0.000 1.020 30 V HN 0.867 nan 8.190 nan 0.000 0.439 31 W N 3.113 124.370 121.300 -0.071 0.000 2.864 31 W HA 0.785 5.444 4.660 -0.001 0.000 0.343 31 W C -0.971 175.654 176.519 0.178 0.000 1.109 31 W CA -0.714 56.676 57.345 0.075 0.000 1.192 31 W CB 2.144 31.656 29.460 0.087 0.000 1.426 31 W HN 0.662 nan 8.180 nan 0.000 0.529 32 L N 3.422 124.965 121.223 0.534 0.000 2.442 32 L HA 0.755 5.095 4.340 -0.001 0.000 0.261 32 L C 0.473 177.650 176.870 0.512 0.000 1.000 32 L CA 0.767 55.934 54.840 0.544 0.000 0.882 32 L CB 0.562 42.908 42.059 0.478 0.000 1.207 32 L HN 0.819 nan 8.230 nan 0.000 0.443 33 G N 4.334 113.437 108.800 0.505 0.000 2.565 33 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.295 33 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.295 33 G C 0.210 175.370 174.900 0.435 0.000 1.165 33 G CA 0.689 46.064 45.100 0.458 0.000 0.977 33 G HN 0.973 nan 8.290 nan 0.000 0.546 34 D N 0.219 120.905 120.400 0.478 0.000 2.538 34 D HA 0.466 5.105 4.640 -0.001 0.000 0.231 34 D C 0.549 177.247 176.300 0.664 0.000 1.229 34 D CA -0.245 54.066 54.000 0.518 0.000 0.828 34 D CB 0.147 41.248 40.800 0.501 0.000 1.035 34 D HN 0.524 nan 8.370 nan 0.000 0.495 35 L N 1.024 122.613 121.223 0.611 0.000 2.305 35 L HA 0.379 4.719 4.340 -0.001 0.000 0.284 35 L C -0.034 176.990 176.870 0.257 0.000 1.013 35 L CA -0.918 54.170 54.840 0.413 0.000 0.819 35 L CB 2.150 44.422 42.059 0.355 0.000 1.227 35 L HN 0.119 nan 8.230 nan 0.000 0.417 36 Q N 1.359 121.061 119.800 -0.164 0.000 2.304 36 Q HA 0.130 4.469 4.340 -0.001 0.000 0.260 36 Q C 0.624 176.377 176.000 -0.411 0.000 0.965 36 Q CA -0.019 55.351 55.803 -0.721 0.000 0.898 36 Q CB 1.370 29.399 28.738 -1.181 0.000 1.196 36 Q HN 0.826 nan 8.270 nan 0.000 0.402 37 T N 0.090 114.463 114.554 -0.301 0.000 3.018 37 T HA 0.160 4.509 4.350 -0.001 0.000 0.246 37 T C 0.025 174.459 174.700 -0.444 0.000 1.026 37 T CA 0.281 62.155 62.100 -0.376 0.000 1.081 37 T CB 0.120 68.896 68.868 -0.154 0.000 0.970 37 T HN 0.667 nan 8.240 nan 0.000 0.475 38 H N -0.040 118.927 119.070 -0.171 0.000 2.907 38 H HA 0.824 5.379 4.556 -0.001 0.000 0.361 38 H C -0.716 174.564 175.328 -0.079 0.000 1.194 38 H CA -1.052 54.965 56.048 -0.050 0.000 1.152 38 H CB 1.589 31.411 29.762 0.099 0.000 1.867 38 H HN 0.121 nan 8.280 nan 0.000 0.561 39 R N 1.402 121.991 120.500 0.148 0.000 2.522 39 R HA 0.190 4.529 4.340 -0.001 0.000 0.283 39 R C -2.035 174.398 176.300 0.223 0.000 1.074 39 R CA -0.713 55.456 56.100 0.114 0.000 0.925 39 R CB 1.387 31.715 30.300 0.047 0.000 1.205 39 R HN 0.671 nan 8.270 nan 0.000 0.436 40 W N 5.377 126.689 121.300 0.020 0.000 2.483 40 W HA 0.298 4.958 4.660 -0.001 0.000 0.291 40 W C -0.743 175.772 176.519 -0.006 0.000 0.997 40 W CA -0.968 56.385 57.345 0.013 0.000 1.591 40 W CB 0.882 30.345 29.460 0.005 0.000 1.434 40 W HN 0.514 nan 8.180 nan 0.000 0.420 41 S N 1.900 117.773 115.700 0.289 0.000 2.549 41 S HA 0.003 4.472 4.470 -0.001 0.000 0.279 41 S C 1.058 175.613 174.600 -0.075 0.000 1.321 41 S CA -0.211 58.036 58.200 0.078 0.000 1.054 41 S CB 1.493 64.739 63.200 0.077 0.000 0.899 41 S HN 0.521 nan 8.310 nan 0.000 0.497 42 N N 2.082 120.675 118.700 -0.179 0.000 2.258 42 N HA -0.217 4.523 4.740 -0.001 0.000 0.187 42 N C 1.155 176.545 175.510 -0.200 0.000 1.012 42 N CA 1.937 54.815 53.050 -0.287 0.000 0.870 42 N CB -0.269 38.060 38.487 -0.264 0.000 0.977 42 N HN 0.865 nan 8.380 nan 0.000 0.434 43 D N -1.513 118.831 120.400 -0.094 0.000 2.194 43 D HA -0.004 4.635 4.640 -0.001 0.000 0.204 43 D C 0.100 176.410 176.300 0.017 0.000 0.964 43 D CA 0.489 54.463 54.000 -0.043 0.000 0.846 43 D CB -0.482 40.306 40.800 -0.020 0.000 0.962 43 D HN -0.060 nan 8.370 nan 0.000 0.490 44 S N -0.363 115.390 115.700 0.089 0.000 2.565 44 S HA 0.540 5.010 4.470 -0.001 0.000 0.274 44 S C 0.960 175.772 174.600 0.352 0.000 1.309 44 S CA -0.201 58.117 58.200 0.197 0.000 1.043 44 S CB 1.635 64.992 63.200 0.261 0.000 0.939 44 S HN 0.405 nan 8.310 nan 0.000 0.504 45 A N 2.252 125.229 122.820 0.262 0.000 2.178 45 A HA 0.249 4.569 4.320 -0.001 0.000 0.211 45 A C 1.092 178.855 177.584 0.299 0.000 1.157 45 A CA 0.507 52.720 52.037 0.293 0.000 0.780 45 A CB -0.188 18.886 19.000 0.123 0.000 0.828 45 A HN 0.780 nan 8.150 nan 0.000 0.476 46 T N -3.027 111.605 114.554 0.130 0.000 2.906 46 T HA 0.621 4.970 4.350 -0.001 0.000 0.295 46 T C -0.571 173.838 174.700 -0.486 0.000 1.061 46 T CA -0.771 61.199 62.100 -0.216 0.000 1.000 46 T CB 0.951 69.749 68.868 -0.117 0.000 1.103 46 T HN -0.051 nan 8.240 nan 0.000 0.486 47 I N 2.830 122.974 120.570 -0.709 0.000 2.587 47 I HA 0.200 4.369 4.170 -0.001 0.000 0.284 47 I C 0.816 176.854 176.117 -0.131 0.000 1.134 47 I CA 0.708 61.729 61.300 -0.465 0.000 1.410 47 I CB 0.359 38.295 38.000 -0.108 0.000 1.392 47 I HN 0.646 nan 8.210 nan 0.000 0.545 48 S N 6.680 122.341 115.700 -0.065 0.000 2.499 48 S HA 0.506 4.976 4.470 -0.001 0.000 0.279 48 S C -0.280 174.347 174.600 0.046 0.000 1.219 48 S CA -0.532 57.613 58.200 -0.091 0.000 1.062 48 S CB 0.358 63.534 63.200 -0.041 0.000 0.978 48 S HN 0.179 nan 8.310 nan 0.000 0.489 49 F N 2.106 121.960 119.950 -0.160 0.000 2.399 49 F HA 0.293 4.819 4.527 -0.001 0.000 0.342 49 F C 1.806 177.415 175.800 -0.318 0.000 1.106 49 F CA -1.328 56.455 58.000 -0.361 0.000 1.196 49 F CB 0.459 39.206 39.000 -0.421 0.000 1.163 49 F HN 0.578 nan 8.300 nan 0.000 0.547 50 T N -0.610 113.808 114.554 -0.226 0.000 3.293 50 T HA 0.480 4.830 4.350 -0.001 0.000 0.276 50 T C -0.169 174.316 174.700 -0.359 0.000 1.003 50 T CA -0.406 61.547 62.100 -0.245 0.000 0.916 50 T CB -0.432 68.292 68.868 -0.241 0.000 1.134 50 T HN 0.584 nan 8.240 nan 0.000 0.530 51 K N 0.280 120.415 120.400 -0.441 0.000 2.610 51 K HA 0.315 4.635 4.320 -0.001 0.000 0.267 51 K C -2.662 173.556 176.600 -0.636 0.000 0.943 51 K CA -1.541 54.361 56.287 -0.642 0.000 0.862 51 K CB 1.834 33.705 32.500 -1.049 0.000 1.376 51 K HN -0.326 nan 8.250 nan 0.000 0.412 52 P HA -0.224 nan 4.420 nan 0.000 0.216 52 P C 0.308 177.414 177.300 -0.324 0.000 1.167 52 P CA 1.572 64.507 63.100 -0.275 0.000 0.914 52 P CB -0.019 31.625 31.700 -0.093 0.000 0.793 53 W N -1.932 119.213 121.300 -0.259 0.000 3.433 53 W HA 0.394 5.054 4.660 -0.001 0.000 0.376 53 W C -0.201 176.031 176.519 -0.478 0.000 1.160 53 W CA -0.157 56.996 57.345 -0.319 0.000 1.832 53 W CB -1.274 28.037 29.460 -0.248 0.000 1.011 53 W HN -0.100 nan 8.180 nan 0.000 0.766 54 S N 0.991 116.157 115.700 -0.890 0.000 2.754 54 S HA -0.080 4.390 4.470 -0.001 0.000 0.223 54 S C 1.440 175.286 174.600 -1.256 0.000 0.951 54 S CA 0.418 57.949 58.200 -1.114 0.000 0.954 54 S CB -0.081 62.216 63.200 -1.506 0.000 0.780 54 S HN 0.421 nan 8.310 nan 0.000 0.509 55 Q N 0.535 119.764 119.800 -0.952 0.000 2.281 55 Q HA 0.308 4.648 4.340 -0.001 0.000 0.215 55 Q C 1.221 177.130 176.000 -0.151 0.000 0.867 55 Q CA 0.398 55.807 55.803 -0.656 0.000 0.940 55 Q CB 0.285 28.680 28.738 -0.572 0.000 1.111 55 Q HN 0.533 nan 8.270 nan 0.000 0.513 56 G N 1.688 110.327 108.800 -0.269 0.000 2.550 56 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.277 56 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.277 56 G C 0.027 174.859 174.900 -0.113 0.000 1.190 56 G CA 0.179 45.106 45.100 -0.288 0.000 0.971 56 G HN 0.244 nan 8.290 nan 0.000 0.559 57 K N 0.495 120.854 120.400 -0.067 0.000 2.493 57 K HA 0.372 4.692 4.320 -0.001 0.000 0.207 57 K C 0.841 177.482 176.600 0.068 0.000 1.033 57 K CA -0.116 56.165 56.287 -0.011 0.000 1.161 57 K CB -0.022 32.461 32.500 -0.029 0.000 0.873 57 K HN 0.383 nan 8.250 nan 0.000 0.491 58 L N 1.851 123.160 121.223 0.142 0.000 2.395 58 L HA 0.117 4.456 4.340 -0.001 0.000 0.269 58 L C 0.987 177.960 176.870 0.171 0.000 1.133 58 L CA -0.175 54.792 54.840 0.212 0.000 0.812 58 L CB 1.175 43.465 42.059 0.386 0.000 1.125 58 L HN 0.128 nan 8.230 nan 0.000 0.452 59 S N 1.294 117.089 115.700 0.158 0.000 2.645 59 S HA 0.161 4.630 4.470 -0.001 0.000 0.266 59 S C 0.822 175.539 174.600 0.195 0.000 1.258 59 S CA -0.783 57.497 58.200 0.134 0.000 0.990 59 S CB 1.032 64.292 63.200 0.099 0.000 0.967 59 S HN 0.596 nan 8.310 nan 0.000 0.556 60 N N 0.982 119.784 118.700 0.170 0.000 2.084 60 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 60 N C 2.014 177.649 175.510 0.208 0.000 1.030 60 N CA 1.517 54.697 53.050 0.218 0.000 0.849 60 N CB -0.413 38.165 38.487 0.152 0.000 1.012 60 N HN 0.839 nan 8.380 nan 0.000 0.423 61 Q N 1.205 121.081 119.800 0.127 0.000 2.030 61 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 61 Q C 1.822 177.869 176.000 0.078 0.000 0.986 61 Q CA 1.456 57.308 55.803 0.081 0.000 0.843 61 Q CB -0.269 28.499 28.738 0.049 0.000 0.904 61 Q HN 0.248 nan 8.270 nan 0.000 0.420 62 Q N 0.088 119.949 119.800 0.102 0.000 2.061 62 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 62 Q C 1.733 177.790 176.000 0.096 0.000 0.984 62 Q CA 1.634 57.488 55.803 0.084 0.000 0.846 62 Q CB -0.767 28.035 28.738 0.107 0.000 0.902 62 Q HN 0.631 nan 8.270 nan 0.000 0.421 63 W N 2.121 123.453 121.300 0.053 0.000 2.358 63 W HA -0.215 4.445 4.660 -0.001 0.000 0.303 63 W C 1.581 178.130 176.519 0.051 0.000 1.208 63 W CA 1.962 59.348 57.345 0.069 0.000 1.274 63 W CB -0.021 29.532 29.460 0.155 0.000 1.138 63 W HN 0.373 nan 8.180 nan 0.000 0.515 64 E N -0.004 120.179 120.200 -0.028 0.000 2.418 64 E HA -0.161 4.189 4.350 -0.001 0.000 0.197 64 E C 1.742 178.276 176.600 -0.109 0.000 1.026 64 E CA 0.740 57.087 56.400 -0.087 0.000 0.862 64 E CB -0.186 29.554 29.700 0.067 0.000 0.799 64 E HN 0.009 nan 8.360 nan 0.000 0.518 65 K N 0.367 120.693 120.400 -0.124 0.000 2.276 65 K HA 0.068 4.387 4.320 -0.001 0.000 0.198 65 K C 1.952 178.441 176.600 -0.184 0.000 1.052 65 K CA 0.188 56.409 56.287 -0.111 0.000 0.984 65 K CB -0.137 32.312 32.500 -0.086 0.000 0.836 65 K HN 0.184 nan 8.250 nan 0.000 0.490 66 L N 2.022 123.073 121.223 -0.286 0.000 2.093 66 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 66 L C 2.269 178.859 176.870 -0.467 0.000 1.085 66 L CA 1.822 56.434 54.840 -0.381 0.000 0.755 66 L CB -0.579 41.228 42.059 -0.421 0.000 0.904 66 L HN 0.199 nan 8.230 nan 0.000 0.435 67 Q N -1.704 117.722 119.800 -0.622 0.000 2.224 67 Q HA -0.238 4.102 4.340 -0.001 0.000 0.203 67 Q C 2.098 177.932 176.000 -0.276 0.000 0.970 67 Q CA 1.248 56.722 55.803 -0.549 0.000 0.865 67 Q CB -0.188 28.101 28.738 -0.749 0.000 0.922 67 Q HN 0.666 nan 8.270 nan 0.000 0.445 68 H N -0.192 118.726 119.070 -0.254 0.000 2.428 68 H HA -0.009 4.547 4.556 -0.001 0.000 0.296 68 H C 2.073 177.327 175.328 -0.123 0.000 1.062 68 H CA 1.232 57.203 56.048 -0.129 0.000 1.350 68 H CB 0.126 29.821 29.762 -0.112 0.000 1.403 68 H HN 0.335 nan 8.280 nan 0.000 0.533 69 M N -0.224 119.277 119.600 -0.165 0.000 2.088 69 M HA -0.236 4.243 4.480 -0.001 0.000 0.256 69 M C 2.089 178.236 176.300 -0.254 0.000 1.071 69 M CA 1.827 56.937 55.300 -0.316 0.000 1.097 69 M CB -0.545 31.638 32.600 -0.696 0.000 1.315 69 M HN 0.144 nan 8.290 nan 0.000 0.406 70 F N 0.322 120.322 119.950 0.082 0.000 2.234 70 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 70 F C 2.535 178.599 175.800 0.440 0.000 1.087 70 F CA 1.098 59.284 58.000 0.309 0.000 1.340 70 F CB -0.897 38.254 39.000 0.251 0.000 1.031 70 F HN 0.248 nan 8.300 nan 0.000 0.500 71 Q N -0.325 119.696 119.800 0.368 0.000 2.230 71 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 71 Q C 2.337 178.431 176.000 0.158 0.000 0.963 71 Q CA 1.262 57.252 55.803 0.311 0.000 0.866 71 Q CB -0.193 28.521 28.738 -0.039 0.000 0.931 71 Q HN 0.315 nan 8.270 nan 0.000 0.452 72 V N -0.111 119.885 119.914 0.137 0.000 2.446 72 V HA -0.215 3.904 4.120 -0.001 0.000 0.244 72 V C 1.867 178.065 176.094 0.174 0.000 1.039 72 V CA 1.396 63.772 62.300 0.126 0.000 1.045 72 V CB -0.637 31.254 31.823 0.113 0.000 0.681 72 V HN 0.364 nan 8.190 nan 0.000 0.459 73 Y N 1.859 122.220 120.300 0.101 0.000 2.081 73 Y HA -0.319 4.230 4.550 -0.001 0.000 0.280 73 Y C 2.685 178.699 175.900 0.190 0.000 1.163 73 Y CA 2.306 60.494 58.100 0.146 0.000 1.135 73 Y CB -0.621 37.950 38.460 0.184 0.000 0.970 73 Y HN 0.082 nan 8.280 nan 0.000 0.498 74 R N 0.196 120.603 120.500 -0.155 0.000 2.097 74 R HA -0.197 4.142 4.340 -0.001 0.000 0.236 74 R C 2.433 178.645 176.300 -0.147 0.000 1.135 74 R CA 2.997 58.906 56.100 -0.319 0.000 0.934 74 R CB -0.889 29.230 30.300 -0.301 0.000 0.846 74 R HN 0.474 nan 8.270 nan 0.000 0.431 75 V N -0.553 119.319 119.914 -0.071 0.000 2.453 75 V HA -0.247 3.872 4.120 -0.001 0.000 0.252 75 V C 2.139 178.226 176.094 -0.012 0.000 1.068 75 V CA 2.270 64.543 62.300 -0.044 0.000 1.070 75 V CB -0.858 30.956 31.823 -0.015 0.000 0.664 75 V HN 0.558 nan 8.190 nan 0.000 0.461 76 S N 0.996 116.710 115.700 0.023 0.000 2.325 76 S HA -0.133 4.336 4.470 -0.001 0.000 0.214 76 S C 1.971 176.605 174.600 0.056 0.000 1.031 76 S CA 1.110 59.345 58.200 0.057 0.000 0.972 76 S CB -1.181 62.090 63.200 0.118 0.000 0.908 76 S HN 0.762 nan 8.310 nan 0.000 0.453 77 F N 3.368 123.267 119.950 -0.084 0.000 2.115 77 F HA -0.186 4.341 4.527 -0.001 0.000 0.300 77 F C 2.174 177.968 175.800 -0.010 0.000 1.092 77 F CA 2.176 60.141 58.000 -0.058 0.000 1.245 77 F CB -1.250 37.611 39.000 -0.232 0.000 0.995 77 F HN 0.233 nan 8.300 nan 0.000 0.481 78 T N 1.079 115.537 114.554 -0.160 0.000 2.746 78 T HA -0.228 4.122 4.350 -0.001 0.000 0.267 78 T C 1.792 176.470 174.700 -0.037 0.000 1.039 78 T CA 1.941 63.992 62.100 -0.081 0.000 1.142 78 T CB -0.345 68.516 68.868 -0.012 0.000 0.866 78 T HN 0.502 nan 8.240 nan 0.000 0.444 79 R N 1.484 121.955 120.500 -0.049 0.000 2.119 79 R HA 0.051 4.391 4.340 -0.001 0.000 0.222 79 R C 1.580 177.842 176.300 -0.063 0.000 1.088 79 R CA 1.544 57.629 56.100 -0.025 0.000 0.984 79 R CB -0.536 29.757 30.300 -0.010 0.000 0.884 79 R HN 0.141 nan 8.270 nan 0.000 0.447 80 D N 0.639 120.977 120.400 -0.104 0.000 2.224 80 D HA -0.033 4.607 4.640 -0.001 0.000 0.205 80 D C 1.664 177.838 176.300 -0.211 0.000 0.965 80 D CA 0.792 54.719 54.000 -0.121 0.000 0.852 80 D CB 0.062 40.816 40.800 -0.077 0.000 0.947 80 D HN 0.175 nan 8.370 nan 0.000 0.494 81 I N 0.971 121.325 120.570 -0.360 0.000 2.179 81 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 81 I C 2.167 178.082 176.117 -0.337 0.000 1.088 81 I CA 1.159 62.156 61.300 -0.505 0.000 1.357 81 I CB -1.164 36.233 38.000 -1.005 0.000 1.051 81 I HN 0.151 nan 8.210 nan 0.000 0.409 82 Q N 0.654 120.349 119.800 -0.175 0.000 2.096 82 Q HA -0.258 4.082 4.340 -0.001 0.000 0.208 82 Q C 2.081 178.055 176.000 -0.044 0.000 0.993 82 Q CA 2.003 57.788 55.803 -0.029 0.000 0.862 82 Q CB -0.276 28.497 28.738 0.060 0.000 0.915 82 Q HN 0.611 nan 8.270 nan 0.000 0.416 83 E N 0.847 121.010 120.200 -0.061 0.000 2.007 83 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 83 E C 2.142 178.703 176.600 -0.066 0.000 0.999 83 E CA 1.162 57.534 56.400 -0.046 0.000 0.811 83 E CB -0.342 29.331 29.700 -0.045 0.000 0.762 83 E HN 0.296 nan 8.360 nan 0.000 0.450 84 L N 1.102 122.259 121.223 -0.110 0.000 2.127 84 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 84 L C 2.374 179.182 176.870 -0.102 0.000 1.089 84 L CA 0.878 55.651 54.840 -0.111 0.000 0.757 84 L CB -0.032 41.928 42.059 -0.165 0.000 0.899 84 L HN -0.014 nan 8.230 nan 0.000 0.434 85 V N -0.081 119.741 119.914 -0.153 0.000 2.667 85 V HA -0.196 3.924 4.120 -0.001 0.000 0.252 85 V C 2.177 178.219 176.094 -0.087 0.000 1.065 85 V CA 1.489 63.687 62.300 -0.170 0.000 1.083 85 V CB -0.434 31.172 31.823 -0.362 0.000 0.692 85 V HN 0.466 nan 8.190 nan 0.000 0.468 86 K N 0.249 120.625 120.400 -0.039 0.000 2.589 86 K HA 0.044 4.363 4.320 -0.001 0.000 0.192 86 K C 0.710 177.304 176.600 -0.011 0.000 1.029 86 K CA 0.501 56.789 56.287 0.002 0.000 1.031 86 K CB -0.016 32.499 32.500 0.025 0.000 0.821 86 K HN 0.440 nan 8.250 nan 0.000 0.502 87 M N -0.292 119.298 119.600 -0.017 0.000 2.692 87 M HA 0.232 4.711 4.480 -0.001 0.000 0.372 87 M C -0.074 176.210 176.300 -0.027 0.000 1.192 87 M CA -0.396 54.899 55.300 -0.009 0.000 0.928 87 M CB -0.290 32.322 32.600 0.019 0.000 1.366 87 M HN -0.054 nan 8.290 nan 0.000 0.517 88 M N 2.528 122.080 119.600 -0.081 0.000 2.775 88 M HA 0.410 4.890 4.480 -0.001 0.000 0.313 88 M C -1.161 174.892 176.300 -0.412 0.000 1.429 88 M CA 0.471 55.648 55.300 -0.205 0.000 1.494 88 M CB -0.149 32.393 32.600 -0.096 0.000 1.274 88 M HN 0.156 nan 8.290 nan 0.000 0.491 89 S N 5.629 120.888 115.700 -0.734 0.000 2.548 89 S HA 0.664 5.133 4.470 -0.001 0.000 0.286 89 S C -2.262 171.740 174.600 -0.996 0.000 1.098 89 S CA -0.831 56.996 58.200 -0.621 0.000 0.930 89 S CB 2.076 65.090 63.200 -0.311 0.000 1.070 89 S HN 0.579 nan 8.310 nan 0.000 0.480 90 P HA 0.125 nan 4.420 nan 0.000 0.257 90 P C -0.120 176.970 177.300 -0.351 0.000 1.241 90 P CA 0.141 63.015 63.100 -0.377 0.000 0.816 90 P CB 0.206 31.774 31.700 -0.220 0.000 1.150 91 K N 2.019 122.112 120.400 -0.513 0.000 3.322 91 K HA 0.062 4.382 4.320 -0.001 0.000 0.291 91 K C 0.123 176.609 176.600 -0.191 0.000 1.131 91 K CA 0.155 56.272 56.287 -0.284 0.000 1.185 91 K CB -0.485 31.899 32.500 -0.194 0.000 1.338 91 K HN 0.366 nan 8.250 nan 0.000 0.380 92 E N 2.080 122.174 120.200 -0.177 0.000 2.481 92 E HA -0.099 4.251 4.350 -0.001 0.000 0.240 92 E C -0.245 176.347 176.600 -0.012 0.000 1.193 92 E CA 0.685 57.031 56.400 -0.091 0.000 0.955 92 E CB -0.038 29.621 29.700 -0.068 0.000 1.006 92 E HN 0.210 nan 8.360 nan 0.000 0.483 93 D N 2.197 122.611 120.400 0.023 0.000 2.934 93 D HA 0.083 4.723 4.640 -0.001 0.000 0.230 93 D C -0.659 175.689 176.300 0.080 0.000 1.204 93 D CA -0.651 53.390 54.000 0.067 0.000 0.873 93 D CB 1.176 42.018 40.800 0.070 0.000 1.645 93 D HN 0.267 nan 8.370 nan 0.000 0.502 94 Y N 2.520 122.858 120.300 0.064 0.000 2.522 94 Y HA 0.275 4.824 4.550 -0.001 0.000 0.277 94 Y C -1.852 174.115 175.900 0.112 0.000 1.104 94 Y CA -0.173 57.980 58.100 0.089 0.000 1.260 94 Y CB -0.071 38.435 38.460 0.076 0.000 1.151 94 Y HN 0.261 nan 8.280 nan 0.000 0.539 95 P HA 0.082 nan 4.420 nan 0.000 0.268 95 P C -0.875 176.507 177.300 0.137 0.000 1.282 95 P CA 0.616 63.843 63.100 0.211 0.000 0.880 95 P CB -0.317 31.451 31.700 0.113 0.000 0.971 96 I N -0.305 120.382 120.570 0.194 0.000 2.362 96 I HA 0.554 4.723 4.170 -0.001 0.000 0.289 96 I C -0.277 175.977 176.117 0.228 0.000 0.994 96 I CA -0.809 60.557 61.300 0.110 0.000 1.158 96 I CB 1.935 39.988 38.000 0.088 0.000 1.315 96 I HN -0.054 nan 8.210 nan 0.000 0.451 97 E N 7.658 127.906 120.200 0.081 0.000 2.165 97 E HA 0.585 4.935 4.350 -0.001 0.000 0.266 97 E C -0.834 175.858 176.600 0.153 0.000 0.889 97 E CA -0.445 56.049 56.400 0.156 0.000 0.756 97 E CB 2.799 32.548 29.700 0.082 0.000 1.131 97 E HN 0.672 nan 8.360 nan 0.000 0.411 98 I N 2.352 123.095 120.570 0.289 0.000 2.433 98 I HA 0.264 4.434 4.170 -0.001 0.000 0.292 98 I C -0.105 176.180 176.117 0.280 0.000 1.001 98 I CA -0.666 60.830 61.300 0.327 0.000 1.119 98 I CB 1.617 39.888 38.000 0.452 0.000 1.289 98 I HN 0.174 nan 8.210 nan 0.000 0.438 99 Q N 5.705 125.649 119.800 0.241 0.000 2.365 99 Q HA 0.683 5.022 4.340 -0.001 0.000 0.269 99 Q C -1.271 174.856 176.000 0.212 0.000 1.061 99 Q CA -0.668 55.255 55.803 0.200 0.000 0.816 99 Q CB 3.476 32.314 28.738 0.166 0.000 1.325 99 Q HN 0.515 nan 8.270 nan 0.000 0.446 100 L N 1.356 122.686 121.223 0.178 0.000 2.415 100 L HA 0.535 4.874 4.340 -0.001 0.000 0.268 100 L C -1.310 175.659 176.870 0.165 0.000 0.984 100 L CA -0.242 54.708 54.840 0.183 0.000 0.853 100 L CB 1.647 43.786 42.059 0.132 0.000 1.215 100 L HN 0.538 nan 8.230 nan 0.000 0.419 101 S N 3.702 119.530 115.700 0.214 0.000 2.422 101 S HA 0.878 5.348 4.470 -0.001 0.000 0.308 101 S C -0.265 174.457 174.600 0.204 0.000 1.097 101 S CA -0.077 58.261 58.200 0.229 0.000 1.099 101 S CB 0.977 64.366 63.200 0.315 0.000 0.976 101 S HN 0.780 nan 8.310 nan 0.000 0.471 102 A N 3.375 126.195 122.820 0.001 0.000 2.527 102 A HA 1.047 5.367 4.320 -0.001 0.000 0.293 102 A C 0.297 177.543 177.584 -0.564 0.000 1.117 102 A CA -0.167 51.698 52.037 -0.287 0.000 0.723 102 A CB 1.335 20.241 19.000 -0.155 0.000 1.313 102 A HN 1.544 nan 8.150 nan 0.000 0.411 103 G N -1.599 106.685 108.800 -0.861 0.000 2.373 103 G HA2 0.536 4.495 3.960 -0.001 0.000 0.250 103 G HA3 0.536 4.495 3.960 -0.001 0.000 0.250 103 G C -0.665 173.862 174.900 -0.622 0.000 1.304 103 G CA 0.495 45.234 45.100 -0.601 0.000 0.948 103 G HN 2.678 nan 8.290 nan 0.000 0.474 104 c N -1.308 117.230 118.600 -0.102 0.000 3.050 104 c HA 0.716 5.286 4.570 -0.001 0.000 0.416 104 c C -0.597 173.697 174.090 0.339 0.000 0.994 104 c CA -1.071 55.368 56.329 0.184 0.000 1.222 104 c CB 0.810 43.404 42.510 0.140 0.000 1.612 104 c HN 0.924 nan 8.230 nan 0.000 0.550 105 E N 3.653 124.092 120.200 0.397 0.000 2.351 105 E HA 0.251 4.601 4.350 -0.001 0.000 0.266 105 E C -0.060 176.507 176.600 -0.055 0.000 1.031 105 E CA 0.277 56.753 56.400 0.126 0.000 0.911 105 E CB 0.636 30.340 29.700 0.007 0.000 0.986 105 E HN 0.615 nan 8.360 nan 0.000 0.446 106 M N 3.706 123.248 119.600 -0.097 0.000 2.088 106 M HA 0.259 4.738 4.480 -0.001 0.000 0.346 106 M C -0.981 175.222 176.300 -0.162 0.000 1.111 106 M CA -0.420 54.860 55.300 -0.033 0.000 1.017 106 M CB 0.133 32.778 32.600 0.075 0.000 1.568 106 M HN 0.418 nan 8.290 nan 0.000 0.445 107 Y N 3.807 124.165 120.300 0.096 0.000 2.453 107 Y HA 0.406 4.955 4.550 -0.001 0.000 0.326 107 Y C -1.171 174.764 175.900 0.057 0.000 1.186 107 Y CA -1.551 56.590 58.100 0.069 0.000 1.200 107 Y CB 0.035 38.529 38.460 0.057 0.000 1.247 107 Y HN 0.511 nan 8.280 nan 0.000 0.482 108 P HA -0.013 nan 4.420 nan 0.000 0.213 108 P C 0.567 177.928 177.300 0.102 0.000 1.169 108 P CA 1.476 64.650 63.100 0.123 0.000 0.885 108 P CB 0.300 32.056 31.700 0.093 0.000 0.779 109 G N -0.310 108.547 108.800 0.095 0.000 4.644 109 G HA2 0.244 4.204 3.960 -0.001 0.000 0.307 109 G HA3 0.244 4.204 3.960 -0.001 0.000 0.307 109 G C 0.161 175.079 174.900 0.030 0.000 1.331 109 G CA -0.319 44.813 45.100 0.054 0.000 1.059 109 G HN 0.223 nan 8.290 nan 0.000 0.590 110 N N -0.810 117.912 118.700 0.036 0.000 3.591 110 N HA 0.683 5.422 4.740 -0.001 0.000 0.324 110 N C 0.117 175.635 175.510 0.013 0.000 1.506 110 N CA -0.278 52.739 53.050 -0.055 0.000 0.648 110 N CB 1.200 39.528 38.487 -0.265 0.000 2.967 110 N HN 0.216 nan 8.380 nan 0.000 0.563 111 A N 0.472 123.294 122.820 0.003 0.000 3.822 111 A HA 0.680 4.999 4.320 -0.001 0.000 0.181 111 A C -0.951 176.780 177.584 0.245 0.000 0.902 111 A CA -0.124 51.963 52.037 0.084 0.000 0.825 111 A CB 0.241 19.266 19.000 0.041 0.000 1.447 111 A HN 0.527 nan 8.150 nan 0.000 0.732 112 S N -0.068 115.774 115.700 0.237 0.000 2.519 112 S HA 0.587 5.057 4.470 -0.001 0.000 0.309 112 S C -1.124 173.664 174.600 0.314 0.000 1.100 112 S CA -0.478 57.915 58.200 0.321 0.000 1.059 112 S CB 1.330 64.643 63.200 0.188 0.000 1.008 112 S HN 0.517 nan 8.310 nan 0.000 0.478 113 E N 2.342 122.819 120.200 0.463 0.000 2.130 113 E HA 0.408 4.758 4.350 -0.001 0.000 0.284 113 E C -0.532 176.304 176.600 0.394 0.000 1.018 113 E CA -0.360 56.285 56.400 0.409 0.000 0.817 113 E CB 1.379 31.385 29.700 0.510 0.000 1.078 113 E HN 0.697 nan 8.360 nan 0.000 0.396 114 S N 3.028 118.907 115.700 0.299 0.000 2.608 114 S HA 0.677 5.147 4.470 -0.001 0.000 0.291 114 S C -0.536 174.277 174.600 0.355 0.000 1.146 114 S CA -0.763 57.574 58.200 0.228 0.000 1.043 114 S CB 0.537 63.790 63.200 0.088 0.000 1.037 114 S HN 0.433 nan 8.310 nan 0.000 0.520 115 F N -0.522 119.462 119.950 0.057 0.000 2.662 115 F HA 0.786 5.313 4.527 -0.001 0.000 0.312 115 F C -1.475 174.252 175.800 -0.121 0.000 1.113 115 F CA -1.387 56.587 58.000 -0.043 0.000 0.951 115 F CB 1.259 40.178 39.000 -0.135 0.000 1.344 115 F HN 0.428 nan 8.300 nan 0.000 0.462 116 L N 3.085 124.277 121.223 -0.051 0.000 2.676 116 L HA 0.354 4.694 4.340 -0.001 0.000 0.262 116 L C -1.986 174.913 176.870 0.047 0.000 0.965 116 L CA -0.129 54.722 54.840 0.019 0.000 0.920 116 L CB 1.470 43.581 42.059 0.087 0.000 1.260 116 L HN 0.866 nan 8.230 nan 0.000 0.422 117 H N 3.595 122.878 119.070 0.356 0.000 2.547 117 H HA 0.578 5.133 4.556 -0.001 0.000 0.342 117 H C -0.388 175.126 175.328 0.311 0.000 1.048 117 H CA -0.387 55.838 56.048 0.295 0.000 1.204 117 H CB 2.607 32.376 29.762 0.011 0.000 1.493 117 H HN 0.375 nan 8.280 nan 0.000 0.511 118 V N 0.688 120.941 119.914 0.564 0.000 2.604 118 V HA 0.951 5.070 4.120 -0.001 0.000 0.305 118 V C -0.336 176.025 176.094 0.446 0.000 1.043 118 V CA -0.769 61.791 62.300 0.432 0.000 0.888 118 V CB 1.381 33.431 31.823 0.379 0.000 0.995 118 V HN 0.886 nan 8.190 nan 0.000 0.429 119 A N 4.994 128.023 122.820 0.350 0.000 2.355 119 A HA 0.924 5.244 4.320 -0.001 0.000 0.324 119 A C -1.251 176.531 177.584 0.330 0.000 1.117 119 A CA -0.584 51.651 52.037 0.330 0.000 0.785 119 A CB 1.547 20.694 19.000 0.245 0.000 1.254 119 A HN 1.469 nan 8.150 nan 0.000 0.453 120 F N 1.581 121.604 119.950 0.121 0.000 2.518 120 F HA 0.447 4.973 4.527 -0.001 0.000 0.323 120 F C 0.318 176.170 175.800 0.086 0.000 1.129 120 F CA -0.311 57.740 58.000 0.084 0.000 0.920 120 F CB 1.607 40.619 39.000 0.020 0.000 1.160 120 F HN 0.695 nan 8.300 nan 0.000 0.440 121 Q N 4.305 123.822 119.800 -0.471 0.000 2.453 121 Q HA -0.214 4.125 4.340 -0.001 0.000 0.294 121 Q C 1.201 177.153 176.000 -0.081 0.000 1.295 121 Q CA 1.277 56.884 55.803 -0.326 0.000 0.853 121 Q CB -1.973 26.503 28.738 -0.438 0.000 1.193 121 Q HN 1.514 nan 8.270 nan 0.000 0.461 122 G N -0.947 107.851 108.800 -0.002 0.000 2.196 122 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.268 122 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.268 122 G C 0.205 175.157 174.900 0.086 0.000 0.975 122 G CA 0.973 46.104 45.100 0.053 0.000 0.648 122 G HN 0.319 nan 8.290 nan 0.000 0.538 123 K N -0.109 120.354 120.400 0.105 0.000 2.123 123 K HA 0.499 4.818 4.320 -0.001 0.000 0.259 123 K C -0.661 176.071 176.600 0.220 0.000 0.960 123 K CA -0.988 55.383 56.287 0.140 0.000 0.872 123 K CB 0.970 33.538 32.500 0.113 0.000 1.079 123 K HN 0.074 nan 8.250 nan 0.000 0.440 124 Y N 3.898 124.237 120.300 0.065 0.000 2.393 124 Y HA 0.191 4.741 4.550 -0.001 0.000 0.338 124 Y C 0.459 176.399 175.900 0.066 0.000 1.029 124 Y CA -0.321 57.822 58.100 0.071 0.000 1.239 124 Y CB 0.363 38.836 38.460 0.022 0.000 1.170 124 Y HN 0.269 nan 8.280 nan 0.000 0.515 125 V N 3.596 123.489 119.914 -0.035 0.000 3.426 125 V HA 0.443 4.563 4.120 -0.001 0.000 0.279 125 V C -0.447 175.542 176.094 -0.174 0.000 1.544 125 V CA 0.135 62.330 62.300 -0.175 0.000 1.017 125 V CB 0.008 31.795 31.823 -0.060 0.000 0.821 125 V HN 0.389 nan 8.190 nan 0.000 0.432 126 V N 1.681 121.595 119.914 0.001 0.000 3.120 126 V HA 0.728 4.847 4.120 -0.001 0.000 0.303 126 V C -0.686 175.654 176.094 0.411 0.000 1.238 126 V CA -0.523 61.870 62.300 0.154 0.000 1.008 126 V CB 2.434 34.343 31.823 0.144 0.000 1.064 126 V HN 0.838 nan 8.190 nan 0.000 0.434 127 R N 2.029 122.803 120.500 0.457 0.000 2.764 127 R HA 0.708 5.047 4.340 -0.001 0.000 0.270 127 R C -2.200 174.369 176.300 0.448 0.000 1.014 127 R CA -0.676 55.740 56.100 0.525 0.000 0.904 127 R CB 2.124 32.689 30.300 0.442 0.000 1.236 127 R HN 0.544 nan 8.270 nan 0.000 0.466 128 F N 1.945 121.934 119.950 0.064 0.000 2.427 128 F HA 0.495 5.022 4.527 -0.001 0.000 0.346 128 F C -1.257 174.597 175.800 0.090 0.000 1.120 128 F CA -0.600 57.210 58.000 -0.317 0.000 1.033 128 F CB 1.466 39.997 39.000 -0.782 0.000 1.126 128 F HN 0.539 nan 8.300 nan 0.000 0.462 129 W N 8.651 129.588 121.300 -0.605 0.000 2.453 129 W HA 0.416 5.075 4.660 -0.001 0.000 0.310 129 W C 0.405 176.679 176.519 -0.409 0.000 1.000 129 W CA -0.185 56.965 57.345 -0.325 0.000 1.367 129 W CB 1.445 30.815 29.460 -0.149 0.000 1.269 129 W HN 0.945 nan 8.180 nan 0.000 0.418 130 G N 2.769 111.162 108.800 -0.678 0.000 4.148 130 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.221 130 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.221 130 G C 0.715 175.387 174.900 -0.380 0.000 1.373 130 G CA 1.519 46.280 45.100 -0.565 0.000 0.940 130 G HN 0.473 nan 8.290 nan 0.000 0.610 131 T N -0.524 113.710 114.554 -0.532 0.000 3.151 131 T HA 0.426 4.776 4.350 -0.001 0.000 0.257 131 T C 0.585 174.939 174.700 -0.577 0.000 0.872 131 T CA 1.344 63.216 62.100 -0.380 0.000 0.873 131 T CB 0.322 69.086 68.868 -0.173 0.000 1.272 131 T HN 1.505 nan 8.240 nan 0.000 0.543 132 S N -0.312 114.988 115.700 -0.667 0.000 2.638 132 S HA 0.683 5.153 4.470 -0.001 0.000 0.302 132 S C -1.559 172.731 174.600 -0.516 0.000 1.096 132 S CA -0.952 56.982 58.200 -0.443 0.000 0.953 132 S CB 1.328 64.452 63.200 -0.127 0.000 1.107 132 S HN 0.381 nan 8.310 nan 0.000 0.503 133 W N 1.977 123.213 121.300 -0.108 0.000 2.387 133 W HA 0.399 5.058 4.660 -0.001 0.000 0.310 133 W C 0.367 176.893 176.519 0.012 0.000 1.181 133 W CA -0.371 56.994 57.345 0.033 0.000 1.333 133 W CB 0.689 30.215 29.460 0.111 0.000 1.286 133 W HN 0.727 nan 8.180 nan 0.000 0.455 134 Q N 1.714 121.671 119.800 0.261 0.000 2.342 134 Q HA 0.566 4.906 4.340 -0.001 0.000 0.267 134 Q C -0.392 175.657 176.000 0.082 0.000 1.038 134 Q CA -1.043 54.837 55.803 0.129 0.000 0.832 134 Q CB 1.850 30.628 28.738 0.067 0.000 1.323 134 Q HN 0.060 nan 8.270 nan 0.000 0.448 135 T N 2.037 116.595 114.554 0.007 0.000 2.884 135 T HA 0.333 4.683 4.350 -0.001 0.000 0.298 135 T C 0.120 174.758 174.700 -0.104 0.000 0.998 135 T CA -0.466 61.592 62.100 -0.070 0.000 1.124 135 T CB 0.629 69.443 68.868 -0.090 0.000 0.931 135 T HN 0.497 nan 8.240 nan 0.000 0.531 136 V N 2.990 122.795 119.914 -0.180 0.000 2.966 136 V HA 0.726 4.846 4.120 -0.001 0.000 0.317 136 V C -2.468 173.514 176.094 -0.187 0.000 1.070 136 V CA -2.767 59.398 62.300 -0.226 0.000 1.008 136 V CB 0.949 32.527 31.823 -0.408 0.000 1.070 136 V HN 0.598 nan 8.190 nan 0.000 0.457 137 P HA 0.258 nan 4.420 nan 0.000 0.265 137 P C 0.855 178.091 177.300 -0.107 0.000 1.193 137 P CA 1.576 64.613 63.100 -0.106 0.000 0.765 137 P CB 0.815 32.467 31.700 -0.081 0.000 0.823 138 G N 2.174 110.929 108.800 -0.074 0.000 2.258 138 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.233 138 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.233 138 G C 0.395 175.257 174.900 -0.063 0.000 1.006 138 G CA 0.034 45.104 45.100 -0.050 0.000 0.620 138 G HN 0.866 nan 8.290 nan 0.000 0.511 139 A N 1.944 124.696 122.820 -0.114 0.000 2.515 139 A HA 0.581 4.901 4.320 -0.001 0.000 0.263 139 A C -1.274 176.217 177.584 -0.156 0.000 1.096 139 A CA -0.200 51.746 52.037 -0.151 0.000 0.769 139 A CB -0.275 18.609 19.000 -0.192 0.000 1.040 139 A HN 0.257 nan 8.150 nan 0.000 0.505 140 P HA -0.042 nan 4.420 nan 0.000 0.263 140 P C 1.138 178.323 177.300 -0.190 0.000 1.168 140 P CA 0.628 63.655 63.100 -0.121 0.000 0.759 140 P CB 0.504 32.130 31.700 -0.123 0.000 0.782 141 S N 2.759 118.500 115.700 0.067 0.000 2.420 141 S HA -0.283 4.187 4.470 -0.001 0.000 0.278 141 S C 1.495 176.148 174.600 0.088 0.000 1.111 141 S CA 2.268 60.536 58.200 0.113 0.000 1.315 141 S CB -1.719 61.610 63.200 0.215 0.000 1.226 141 S HN 0.832 nan 8.310 nan 0.000 0.444 142 W N 1.745 123.017 121.300 -0.048 0.000 2.421 142 W HA 0.091 4.751 4.660 -0.001 0.000 0.270 142 W C 1.355 177.823 176.519 -0.086 0.000 1.233 142 W CA 0.017 57.326 57.345 -0.061 0.000 1.226 142 W CB -0.664 28.758 29.460 -0.064 0.000 1.121 142 W HN 0.113 nan 8.180 nan 0.000 0.579 143 L N 1.972 122.688 121.223 -0.846 0.000 2.369 143 L HA -0.264 4.075 4.340 -0.001 0.000 0.220 143 L C 1.347 178.007 176.870 -0.351 0.000 1.119 143 L CA 1.875 56.263 54.840 -0.753 0.000 0.780 143 L CB -1.264 40.345 42.059 -0.749 0.000 0.906 143 L HN 0.084 nan 8.230 nan 0.000 0.442 144 D N -1.937 118.343 120.400 -0.200 0.000 2.249 144 D HA -0.043 4.596 4.640 -0.001 0.000 0.205 144 D C 2.270 178.534 176.300 -0.059 0.000 0.962 144 D CA 0.388 54.329 54.000 -0.099 0.000 0.860 144 D CB 0.098 40.864 40.800 -0.057 0.000 0.955 144 D HN 0.233 nan 8.370 nan 0.000 0.505 145 L N 0.687 121.887 121.223 -0.037 0.000 2.017 145 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 145 L C -0.459 176.391 176.870 -0.033 0.000 1.073 145 L CA 1.250 56.085 54.840 -0.009 0.000 0.745 145 L CB -1.743 40.335 42.059 0.030 0.000 0.894 145 L HN 0.019 nan 8.230 nan 0.000 0.432 146 P HA -0.218 nan 4.420 nan 0.000 0.214 146 P C 1.941 179.182 177.300 -0.097 0.000 1.163 146 P CA 1.654 64.693 63.100 -0.102 0.000 0.889 146 P CB -0.129 31.464 31.700 -0.179 0.000 0.790 147 I N -2.559 117.951 120.570 -0.099 0.000 2.567 147 I HA -0.173 3.997 4.170 -0.001 0.000 0.257 147 I C 1.725 177.858 176.117 0.026 0.000 1.184 147 I CA 1.691 62.967 61.300 -0.039 0.000 1.451 147 I CB -0.471 37.536 38.000 0.011 0.000 1.089 147 I HN -0.143 nan 8.210 nan 0.000 0.441 148 K N 0.616 121.021 120.400 0.008 0.000 2.296 148 K HA 0.054 4.373 4.320 -0.001 0.000 0.200 148 K C 1.893 178.511 176.600 0.029 0.000 1.048 148 K CA 0.770 57.072 56.287 0.025 0.000 0.966 148 K CB 0.301 32.809 32.500 0.013 0.000 0.754 148 K HN 0.295 nan 8.250 nan 0.000 0.466 149 V N 0.849 120.770 119.914 0.013 0.000 2.374 149 V HA -0.160 3.960 4.120 -0.001 0.000 0.241 149 V C 1.934 178.046 176.094 0.031 0.000 1.034 149 V CA 0.769 63.078 62.300 0.014 0.000 1.037 149 V CB -0.251 31.565 31.823 -0.012 0.000 0.682 149 V HN 0.245 nan 8.190 nan 0.000 0.463 150 L N 1.386 122.618 121.223 0.015 0.000 1.990 150 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 150 L C 2.172 179.142 176.870 0.166 0.000 1.072 150 L CA 2.064 56.928 54.840 0.039 0.000 0.755 150 L CB -1.608 40.385 42.059 -0.110 0.000 0.889 150 L HN 0.350 nan 8.230 nan 0.000 0.432 151 N N 0.265 119.078 118.700 0.190 0.000 2.364 151 N HA -0.073 4.666 4.740 -0.001 0.000 0.183 151 N C 0.924 176.516 175.510 0.138 0.000 1.022 151 N CA 1.061 54.235 53.050 0.207 0.000 0.883 151 N CB -0.331 38.251 38.487 0.158 0.000 0.965 151 N HN 0.424 nan 8.380 nan 0.000 0.438 152 A N 0.712 123.592 122.820 0.100 0.000 3.091 152 A HA 0.183 4.503 4.320 -0.001 0.000 0.264 152 A C -0.313 177.322 177.584 0.084 0.000 1.673 152 A CA -0.108 51.975 52.037 0.076 0.000 1.362 152 A CB -0.437 18.595 19.000 0.053 0.000 1.137 152 A HN 0.051 nan 8.150 nan 0.000 0.617 153 D N 0.753 121.218 120.400 0.109 0.000 3.171 153 D HA 0.031 4.670 4.640 -0.001 0.000 0.240 153 D C 1.009 177.383 176.300 0.124 0.000 1.432 153 D CA -0.182 53.883 54.000 0.109 0.000 0.892 153 D CB -0.259 40.614 40.800 0.122 0.000 1.499 153 D HN 0.457 nan 8.370 nan 0.000 0.597 154 Q N 0.390 120.246 119.800 0.093 0.000 2.197 154 Q HA -0.089 4.250 4.340 -0.001 0.000 0.207 154 Q C 1.999 178.046 176.000 0.079 0.000 0.984 154 Q CA 1.718 57.571 55.803 0.084 0.000 0.869 154 Q CB -0.172 28.600 28.738 0.057 0.000 0.906 154 Q HN 0.385 nan 8.270 nan 0.000 0.426 155 G N 1.183 110.025 108.800 0.070 0.000 2.553 155 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.218 155 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.218 155 G C 1.423 176.359 174.900 0.059 0.000 1.195 155 G CA 1.638 46.770 45.100 0.055 0.000 0.779 155 G HN 0.424 nan 8.290 nan 0.000 0.577 156 T N 1.197 115.812 114.554 0.103 0.000 2.674 156 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 156 T C 2.803 177.575 174.700 0.119 0.000 1.039 156 T CA 1.627 63.805 62.100 0.130 0.000 1.150 156 T CB -0.462 68.544 68.868 0.229 0.000 0.864 156 T HN 0.257 nan 8.240 nan 0.000 0.427 157 S N 1.400 117.217 115.700 0.196 0.000 2.383 157 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 157 S C 2.553 177.220 174.600 0.112 0.000 1.030 157 S CA 1.025 59.364 58.200 0.232 0.000 1.002 157 S CB -0.632 62.720 63.200 0.252 0.000 0.829 157 S HN 0.608 nan 8.310 nan 0.000 0.467 158 A N 1.429 124.287 122.820 0.064 0.000 1.845 158 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 158 A C 2.353 179.916 177.584 -0.034 0.000 1.195 158 A CA 2.111 54.159 52.037 0.018 0.000 0.616 158 A CB -1.585 17.423 19.000 0.014 0.000 0.832 158 A HN 0.457 nan 8.150 nan 0.000 0.443 159 T N 0.086 114.612 114.554 -0.047 0.000 2.565 159 T HA -0.223 4.126 4.350 -0.001 0.000 0.265 159 T C 1.895 176.493 174.700 -0.171 0.000 1.082 159 T CA 2.203 64.245 62.100 -0.095 0.000 1.173 159 T CB -0.819 68.000 68.868 -0.081 0.000 0.864 159 T HN 0.168 nan 8.240 nan 0.000 0.425 160 V N 1.565 121.327 119.914 -0.253 0.000 2.231 160 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 160 V C 2.658 178.450 176.094 -0.503 0.000 1.054 160 V CA 2.040 64.022 62.300 -0.530 0.000 1.015 160 V CB -0.888 30.340 31.823 -0.993 0.000 0.638 160 V HN 0.538 nan 8.190 nan 0.000 0.444 161 Q N -0.872 118.722 119.800 -0.344 0.000 2.152 161 Q HA -0.296 4.044 4.340 -0.001 0.000 0.206 161 Q C 2.209 178.146 176.000 -0.105 0.000 0.985 161 Q CA 2.421 58.161 55.803 -0.104 0.000 0.863 161 Q CB -0.322 28.441 28.738 0.042 0.000 0.904 161 Q HN 0.746 nan 8.270 nan 0.000 0.422 162 M N 0.540 120.074 119.600 -0.109 0.000 2.062 162 M HA -0.187 4.293 4.480 -0.001 0.000 0.259 162 M C 1.888 178.134 176.300 -0.091 0.000 1.076 162 M CA 1.618 56.867 55.300 -0.085 0.000 1.122 162 M CB -0.102 32.450 32.600 -0.081 0.000 1.312 162 M HN 0.173 nan 8.290 nan 0.000 0.412 163 L N 0.418 121.567 121.223 -0.123 0.000 2.129 163 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 163 L C 2.416 179.237 176.870 -0.080 0.000 1.087 163 L CA 1.178 55.960 54.840 -0.097 0.000 0.757 163 L CB -0.881 41.114 42.059 -0.107 0.000 0.896 163 L HN 0.470 nan 8.230 nan 0.000 0.434 164 L N -0.843 120.300 121.223 -0.133 0.000 2.071 164 L HA -0.110 4.229 4.340 -0.001 0.000 0.201 164 L C 2.113 178.954 176.870 -0.048 0.000 1.076 164 L CA 1.409 56.181 54.840 -0.114 0.000 0.755 164 L CB -0.346 41.606 42.059 -0.178 0.000 0.915 164 L HN 0.263 nan 8.230 nan 0.000 0.445 165 N N -0.602 118.070 118.700 -0.046 0.000 2.300 165 N HA -0.129 4.610 4.740 -0.001 0.000 0.179 165 N C 0.975 176.484 175.510 -0.003 0.000 1.016 165 N CA 1.041 54.082 53.050 -0.014 0.000 0.876 165 N CB 0.177 38.653 38.487 -0.019 0.000 0.979 165 N HN 0.251 nan 8.380 nan 0.000 0.432 166 D N -1.802 118.591 120.400 -0.012 0.000 2.856 166 D HA 0.083 4.723 4.640 -0.001 0.000 0.283 166 D C 1.595 177.901 176.300 0.010 0.000 1.051 166 D CA 0.994 54.993 54.000 -0.001 0.000 0.965 166 D CB -0.532 40.261 40.800 -0.012 0.000 1.201 166 D HN 0.065 nan 8.370 nan 0.000 0.474 167 T N -0.003 114.551 114.554 0.000 0.000 2.951 167 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 167 T C 2.119 176.852 174.700 0.055 0.000 1.073 167 T CA 0.643 62.752 62.100 0.016 0.000 1.134 167 T CB -0.555 68.301 68.868 -0.020 0.000 0.884 167 T HN 0.180 nan 8.240 nan 0.000 0.479 168 c N 2.241 120.870 118.600 0.049 0.000 2.496 168 c HA 0.041 4.610 4.570 -0.001 0.000 0.281 168 c C -0.471 173.662 174.090 0.072 0.000 1.250 168 c CA 0.518 56.896 56.329 0.082 0.000 1.717 168 c CB -1.179 41.377 42.510 0.077 0.000 2.082 168 c HN 0.342 nan 8.230 nan 0.000 0.472 169 P HA -0.107 nan 4.420 nan 0.000 0.218 169 P C 1.795 179.116 177.300 0.036 0.000 1.146 169 P CA 1.300 64.430 63.100 0.051 0.000 0.813 169 P CB -0.235 31.501 31.700 0.059 0.000 0.778 170 L N -2.268 118.989 121.223 0.058 0.000 1.973 170 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 170 L C 2.274 179.190 176.870 0.077 0.000 1.073 170 L CA 1.763 56.641 54.840 0.062 0.000 0.746 170 L CB -1.073 41.032 42.059 0.077 0.000 0.891 170 L HN -0.019 nan 8.230 nan 0.000 0.433 171 F N 0.595 120.507 119.950 -0.062 0.000 2.091 171 F HA -0.244 4.283 4.527 -0.001 0.000 0.299 171 F C 2.366 178.058 175.800 -0.180 0.000 1.103 171 F CA 1.684 59.628 58.000 -0.094 0.000 1.228 171 F CB -0.624 38.312 39.000 -0.107 0.000 0.984 171 F HN -0.180 nan 8.300 nan 0.000 0.477 172 V N 0.565 120.336 119.914 -0.238 0.000 2.332 172 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 172 V C 2.472 178.405 176.094 -0.268 0.000 1.055 172 V CA 2.240 64.320 62.300 -0.367 0.000 1.038 172 V CB -0.886 30.798 31.823 -0.233 0.000 0.651 172 V HN 0.256 nan 8.190 nan 0.000 0.450 173 R N 1.423 121.829 120.500 -0.156 0.000 2.189 173 R HA -0.034 4.306 4.340 -0.001 0.000 0.223 173 R C 2.131 178.321 176.300 -0.182 0.000 1.092 173 R CA 1.555 57.575 56.100 -0.133 0.000 0.989 173 R CB -1.210 29.051 30.300 -0.064 0.000 0.876 173 R HN 0.444 nan 8.270 nan 0.000 0.457 174 G N 0.389 109.060 108.800 -0.215 0.000 2.418 174 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 174 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 174 G C 1.374 176.087 174.900 -0.312 0.000 1.158 174 G CA 0.935 45.893 45.100 -0.237 0.000 0.771 174 G HN 0.332 nan 8.290 nan 0.000 0.545 175 L N -0.093 120.877 121.223 -0.423 0.000 2.007 175 L HA 0.094 4.434 4.340 -0.001 0.000 0.205 175 L C 2.867 179.497 176.870 -0.399 0.000 1.073 175 L CA 0.449 55.078 54.840 -0.352 0.000 0.744 175 L CB -0.508 41.347 42.059 -0.340 0.000 0.898 175 L HN 0.130 nan 8.230 nan 0.000 0.435 176 L N -0.209 120.791 121.223 -0.372 0.000 2.197 176 L HA -0.270 4.069 4.340 -0.001 0.000 0.215 176 L C 2.508 179.144 176.870 -0.389 0.000 1.095 176 L CA 1.119 55.709 54.840 -0.418 0.000 0.764 176 L CB -0.564 41.329 42.059 -0.277 0.000 0.897 176 L HN 0.358 nan 8.230 nan 0.000 0.436 177 E N 0.630 120.640 120.200 -0.318 0.000 1.999 177 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 177 E C 2.186 178.574 176.600 -0.353 0.000 0.995 177 E CA 1.556 57.794 56.400 -0.270 0.000 0.825 177 E CB -0.322 29.262 29.700 -0.193 0.000 0.777 177 E HN 0.266 nan 8.360 nan 0.000 0.459 178 A N -0.030 122.581 122.820 -0.349 0.000 1.917 178 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 178 A C 2.199 179.286 177.584 -0.828 0.000 1.182 178 A CA 1.895 53.721 52.037 -0.351 0.000 0.633 178 A CB -1.165 17.756 19.000 -0.132 0.000 0.819 178 A HN 0.390 nan 8.150 nan 0.000 0.448 179 G N -1.398 106.522 108.800 -1.467 0.000 3.371 179 G HA2 0.139 4.099 3.960 -0.001 0.000 0.248 179 G HA3 0.139 4.099 3.960 -0.001 0.000 0.248 179 G C 1.080 175.278 174.900 -1.170 0.000 1.161 179 G CA 0.438 43.968 45.100 -2.615 0.000 0.796 179 G HN 0.525 nan 8.290 nan 0.000 0.539 180 K N 1.148 121.121 120.400 -0.711 0.000 2.152 180 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 180 K C 2.775 179.205 176.600 -0.284 0.000 1.048 180 K CA 1.505 57.548 56.287 -0.407 0.000 0.933 180 K CB 0.040 32.373 32.500 -0.278 0.000 0.721 180 K HN 0.469 nan 8.250 nan 0.000 0.447 181 S N 1.176 116.686 115.700 -0.317 0.000 2.354 181 S HA -0.185 4.285 4.470 -0.001 0.000 0.219 181 S C 1.502 176.046 174.600 -0.093 0.000 1.035 181 S CA 1.655 59.755 58.200 -0.166 0.000 1.037 181 S CB -0.553 62.558 63.200 -0.149 0.000 0.956 181 S HN 0.258 nan 8.310 nan 0.000 0.428 182 D N 1.594 121.932 120.400 -0.104 0.000 2.224 182 D HA 0.122 4.762 4.640 -0.001 0.000 0.205 182 D C 1.807 178.137 176.300 0.050 0.000 0.965 182 D CA 0.533 54.550 54.000 0.028 0.000 0.852 182 D CB -0.365 40.564 40.800 0.216 0.000 0.947 182 D HN 0.396 nan 8.370 nan 0.000 0.494 183 L N 0.286 121.496 121.223 -0.022 0.000 2.395 183 L HA 0.011 4.350 4.340 -0.001 0.000 0.218 183 L C 1.225 178.236 176.870 0.235 0.000 1.130 183 L CA 0.890 55.802 54.840 0.120 0.000 0.826 183 L CB -0.007 41.978 42.059 -0.123 0.000 0.941 183 L HN -0.067 nan 8.230 nan 0.000 0.451 184 E N -0.598 119.688 120.200 0.143 0.000 2.624 184 E HA 0.109 4.459 4.350 -0.001 0.000 0.210 184 E C 0.085 176.791 176.600 0.177 0.000 0.997 184 E CA -0.181 56.318 56.400 0.165 0.000 0.999 184 E CB 0.642 30.395 29.700 0.088 0.000 1.040 184 E HN 0.203 nan 8.360 nan 0.000 0.469 185 K N 1.537 122.058 120.400 0.201 0.000 2.355 185 K HA 0.076 4.395 4.320 -0.001 0.000 0.270 185 K C 0.023 176.790 176.600 0.278 0.000 1.003 185 K CA 0.235 56.624 56.287 0.171 0.000 0.957 185 K CB 0.587 33.134 32.500 0.079 0.000 0.939 185 K HN -0.089 nan 8.250 nan 0.000 0.482 186 Q N 3.248 123.184 119.800 0.226 0.000 2.425 186 Q HA 0.154 4.494 4.340 -0.001 0.000 0.254 186 Q C -0.938 175.231 176.000 0.281 0.000 1.032 186 Q CA -0.316 55.660 55.803 0.289 0.000 0.798 186 Q CB 1.461 30.318 28.738 0.199 0.000 1.210 186 Q HN 0.463 nan 8.270 nan 0.000 0.491 187 E N 1.775 122.188 120.200 0.355 0.000 2.283 187 E HA 0.238 4.588 4.350 -0.001 0.000 0.278 187 E C -0.229 176.512 176.600 0.236 0.000 1.027 187 E CA -0.380 56.173 56.400 0.255 0.000 0.843 187 E CB 1.554 31.391 29.700 0.227 0.000 1.062 187 E HN 0.136 nan 8.360 nan 0.000 0.401 188 K N 3.768 124.277 120.400 0.180 0.000 2.205 188 K HA 0.303 4.623 4.320 -0.001 0.000 0.279 188 K C -2.163 174.532 176.600 0.160 0.000 1.027 188 K CA -1.607 54.778 56.287 0.163 0.000 0.932 188 K CB 1.172 33.755 32.500 0.138 0.000 1.032 188 K HN 0.319 nan 8.250 nan 0.000 0.466 189 P HA 0.243 nan 4.420 nan 0.000 0.284 189 P C -0.641 176.782 177.300 0.204 0.000 1.258 189 P CA -0.539 62.690 63.100 0.216 0.000 0.824 189 P CB 1.351 33.164 31.700 0.188 0.000 1.038 190 V N 1.182 121.255 119.914 0.265 0.000 2.881 190 V HA 0.848 4.968 4.120 -0.001 0.000 0.316 190 V C 0.156 176.447 176.094 0.327 0.000 1.070 190 V CA -0.744 61.730 62.300 0.291 0.000 0.976 190 V CB 1.629 33.663 31.823 0.351 0.000 1.038 190 V HN 0.899 nan 8.190 nan 0.000 0.446 191 A N 2.128 125.157 122.820 0.349 0.000 2.549 191 A HA 0.930 5.250 4.320 -0.001 0.000 0.297 191 A C -1.805 176.027 177.584 0.413 0.000 1.061 191 A CA -0.576 51.597 52.037 0.228 0.000 0.690 191 A CB 1.627 20.657 19.000 0.049 0.000 1.287 191 A HN 1.481 nan 8.150 nan 0.000 0.402 192 W N 1.098 122.476 121.300 0.130 0.000 3.213 192 W HA 0.721 5.381 4.660 -0.001 0.000 0.318 192 W C -2.210 174.450 176.519 0.234 0.000 1.248 192 W CA -0.944 56.482 57.345 0.135 0.000 1.187 192 W CB 0.710 30.221 29.460 0.085 0.000 1.403 192 W HN 0.574 nan 8.180 nan 0.000 0.556 193 L N 3.562 125.035 121.223 0.417 0.000 2.334 193 L HA 0.874 5.213 4.340 -0.001 0.000 0.270 193 L C 0.293 177.443 176.870 0.467 0.000 1.018 193 L CA -1.083 54.011 54.840 0.423 0.000 0.811 193 L CB 1.759 44.059 42.059 0.402 0.000 1.271 193 L HN 0.759 nan 8.230 nan 0.000 0.443 194 S N 0.100 116.107 115.700 0.512 0.000 2.588 194 S HA 0.762 5.231 4.470 -0.001 0.000 0.269 194 S C -1.022 173.818 174.600 0.399 0.000 1.157 194 S CA -0.612 57.853 58.200 0.441 0.000 0.824 194 S CB 2.012 65.514 63.200 0.503 0.000 1.126 194 S HN 0.738 nan 8.310 nan 0.000 0.464 195 S N -0.057 115.824 115.700 0.300 0.000 2.536 195 S HA 0.786 5.255 4.470 -0.001 0.000 0.271 195 S C -1.421 173.258 174.600 0.132 0.000 1.134 195 S CA -0.742 57.572 58.200 0.190 0.000 0.897 195 S CB 1.333 64.646 63.200 0.187 0.000 1.094 195 S HN 1.824 nan 8.310 nan 0.000 0.473 196 V N 2.803 122.764 119.914 0.079 0.000 2.588 196 V HA 0.658 4.777 4.120 -0.001 0.000 0.304 196 V C -2.829 173.285 176.094 0.034 0.000 1.042 196 V CA -2.265 60.074 62.300 0.064 0.000 0.877 196 V CB 1.951 33.818 31.823 0.074 0.000 0.996 196 V HN 0.872 nan 8.190 nan 0.000 0.425 197 P HA 0.233 nan 4.420 nan 0.000 0.265 197 P C -0.154 177.179 177.300 0.055 0.000 1.193 197 P CA 0.372 63.489 63.100 0.029 0.000 0.765 197 P CB 0.667 32.386 31.700 0.032 0.000 0.823 198 S N 1.079 116.832 115.700 0.089 0.000 2.401 198 S HA 0.234 4.704 4.470 -0.001 0.000 0.249 198 S C 0.277 174.975 174.600 0.163 0.000 1.237 198 S CA -0.398 57.897 58.200 0.158 0.000 1.000 198 S CB -0.219 63.184 63.200 0.339 0.000 1.013 198 S HN 0.601 nan 8.310 nan 0.000 0.494 199 S N 0.351 116.116 115.700 0.109 0.000 2.452 199 S HA 0.586 5.055 4.470 -0.001 0.000 0.284 199 S C 0.226 174.767 174.600 -0.098 0.000 1.171 199 S CA -0.289 57.899 58.200 -0.020 0.000 1.064 199 S CB 0.518 63.666 63.200 -0.086 0.000 0.967 199 S HN 1.595 nan 8.310 nan 0.000 0.484 200 A N 2.321 125.136 122.820 -0.009 0.000 2.364 200 A HA -0.000 4.319 4.320 -0.001 0.000 0.288 200 A C 0.501 178.108 177.584 0.038 0.000 1.433 200 A CA 1.582 53.611 52.037 -0.014 0.000 0.757 200 A CB -2.425 16.534 19.000 -0.069 0.000 1.098 200 A HN 2.324 nan 8.150 nan 0.000 0.380 201 H N -4.144 114.883 119.070 -0.073 0.000 2.864 201 H HA 0.440 4.996 4.556 -0.001 0.000 0.265 201 H C 0.062 175.348 175.328 -0.070 0.000 1.452 201 H CA -0.942 55.040 56.048 -0.111 0.000 1.153 201 H CB 0.275 29.899 29.762 -0.231 0.000 1.792 201 H HN 0.983 nan 8.280 nan 0.000 0.472 202 G N 0.661 109.387 108.800 -0.124 0.000 3.581 202 G HA2 0.317 4.277 3.960 -0.001 0.000 0.255 202 G HA3 0.317 4.277 3.960 -0.001 0.000 0.255 202 G C -0.948 173.931 174.900 -0.036 0.000 1.121 202 G CA -0.058 44.982 45.100 -0.100 0.000 1.739 202 G HN 0.537 nan 8.290 nan 0.000 0.646 203 H N 0.093 118.775 119.070 -0.647 0.000 2.970 203 H HA 0.328 4.884 4.556 -0.001 0.000 0.315 203 H C 0.387 175.498 175.328 -0.361 0.000 0.992 203 H CA -0.974 54.728 56.048 -0.577 0.000 1.363 203 H CB 1.003 30.280 29.762 -0.807 0.000 1.532 203 H HN 0.549 nan 8.280 nan 0.000 0.514 204 R N 1.714 122.132 120.500 -0.136 0.000 2.549 204 R HA 0.484 4.823 4.340 -0.001 0.000 0.267 204 R C -0.576 175.642 176.300 -0.138 0.000 1.045 204 R CA -0.966 55.072 56.100 -0.103 0.000 1.115 204 R CB 1.213 31.461 30.300 -0.086 0.000 1.121 204 R HN 0.575 nan 8.270 nan 0.000 0.543 205 Q N 1.917 121.651 119.800 -0.110 0.000 2.341 205 Q HA 0.317 4.657 4.340 -0.001 0.000 0.268 205 Q C -1.249 174.646 176.000 -0.174 0.000 1.013 205 Q CA -1.079 54.628 55.803 -0.160 0.000 0.798 205 Q CB 1.593 30.267 28.738 -0.106 0.000 1.253 205 Q HN 0.340 nan 8.270 nan 0.000 0.457 206 L N 3.021 124.037 121.223 -0.345 0.000 2.397 206 L HA 0.391 4.730 4.340 -0.001 0.000 0.271 206 L C -0.290 176.566 176.870 -0.024 0.000 1.148 206 L CA -0.349 54.316 54.840 -0.292 0.000 0.825 206 L CB 1.468 43.010 42.059 -0.862 0.000 1.117 206 L HN 0.613 nan 8.230 nan 0.000 0.456 207 V N 1.773 121.864 119.914 0.294 0.000 2.588 207 V HA 0.387 4.507 4.120 -0.001 0.000 0.304 207 V C -0.544 175.702 176.094 0.253 0.000 1.042 207 V CA -0.707 61.725 62.300 0.221 0.000 0.877 207 V CB 2.051 33.871 31.823 -0.005 0.000 0.996 207 V HN 0.871 nan 8.190 nan 0.000 0.425 208 c N 5.744 124.364 118.600 0.034 0.000 2.298 208 c HA 0.612 5.181 4.570 -0.001 0.000 0.323 208 c C -0.217 173.586 174.090 -0.479 0.000 1.284 208 c CA -0.320 55.868 56.329 -0.235 0.000 1.577 208 c CB -0.504 41.701 42.510 -0.508 0.000 2.249 208 c HN 0.937 nan 8.230 nan 0.000 0.497 209 H N 4.122 122.844 119.070 -0.581 0.000 2.466 209 H HA 0.616 5.172 4.556 -0.001 0.000 0.338 209 H C -0.800 173.968 175.328 -0.933 0.000 1.091 209 H CA -0.480 55.012 56.048 -0.927 0.000 1.207 209 H CB 1.868 30.676 29.762 -1.589 0.000 1.466 209 H HN 0.434 nan 8.280 nan 0.000 0.493 210 V N 2.021 121.566 119.914 -0.615 0.000 2.638 210 V HA 0.384 4.504 4.120 -0.001 0.000 0.306 210 V C -0.112 175.986 176.094 0.005 0.000 1.052 210 V CA -0.571 61.593 62.300 -0.227 0.000 0.885 210 V CB 1.930 33.670 31.823 -0.139 0.000 0.999 210 V HN 0.811 nan 8.190 nan 0.000 0.424 211 S N 2.119 118.006 115.700 0.313 0.000 2.596 211 S HA 0.744 5.214 4.470 -0.001 0.000 0.270 211 S C 0.489 175.324 174.600 0.391 0.000 1.155 211 S CA 0.657 59.142 58.200 0.475 0.000 0.827 211 S CB 1.760 65.379 63.200 0.698 0.000 1.130 211 S HN 2.300 nan 8.310 nan 0.000 0.467 212 G N 1.125 110.067 108.800 0.237 0.000 2.157 212 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.248 212 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.248 212 G C -0.115 174.888 174.900 0.172 0.000 0.979 212 G CA 0.466 45.669 45.100 0.171 0.000 0.650 212 G HN 1.447 nan 8.290 nan 0.000 0.529 213 F N -0.543 119.478 119.950 0.119 0.000 2.397 213 F HA 0.875 5.402 4.527 -0.001 0.000 0.331 213 F C -0.261 175.646 175.800 0.179 0.000 1.090 213 F CA -2.175 55.795 58.000 -0.049 0.000 1.065 213 F CB 1.093 39.871 39.000 -0.371 0.000 1.184 213 F HN 0.268 nan 8.300 nan 0.000 0.499 214 Y N 2.900 123.327 120.300 0.212 0.000 2.565 214 Y HA 0.440 4.989 4.550 -0.001 0.000 0.330 214 Y C -2.944 173.246 175.900 0.483 0.000 1.150 214 Y CA -2.539 55.775 58.100 0.358 0.000 1.055 214 Y CB 2.046 40.636 38.460 0.216 0.000 1.337 214 Y HN 0.556 nan 8.280 nan 0.000 0.457 215 P HA 0.042 nan 4.420 nan 0.000 0.271 215 P C 0.024 177.309 177.300 -0.024 0.000 1.244 215 P CA 0.081 62.797 63.100 -0.640 0.000 0.793 215 P CB 1.080 32.541 31.700 -0.398 0.000 0.984 216 K N 0.250 120.495 120.400 -0.258 0.000 2.160 216 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 216 K C -1.231 175.264 176.600 -0.176 0.000 1.047 216 K CA 1.131 57.163 56.287 -0.424 0.000 0.930 216 K CB -1.640 30.215 32.500 -1.075 0.000 0.720 216 K HN 0.473 nan 8.250 nan 0.000 0.450 217 P HA -0.009 nan 4.420 nan 0.000 0.267 217 P C -1.227 176.150 177.300 0.129 0.000 1.209 217 P CA 0.214 63.301 63.100 -0.022 0.000 0.763 217 P CB 1.438 33.097 31.700 -0.068 0.000 0.816 218 V N 5.023 125.002 119.914 0.109 0.000 3.225 218 V HA 0.687 4.806 4.120 -0.001 0.000 0.293 218 V C -2.206 173.947 176.094 0.098 0.000 1.405 218 V CA -0.679 61.635 62.300 0.022 0.000 1.038 218 V CB 2.143 33.669 31.823 -0.496 0.000 1.123 218 V HN 0.617 nan 8.190 nan 0.000 0.447 219 W N 5.975 127.194 121.300 -0.136 0.000 2.600 219 W HA 0.811 5.471 4.660 -0.000 0.000 0.325 219 W C -2.379 174.038 176.519 -0.170 0.000 1.034 219 W CA -0.947 56.323 57.345 -0.125 0.000 1.226 219 W CB 1.515 30.919 29.460 -0.093 0.000 1.379 219 W HN 0.487 nan 8.180 nan 0.000 0.466 220 V N 8.451 128.203 119.914 -0.269 0.000 2.525 220 V HA 0.450 4.570 4.120 -0.001 0.000 0.299 220 V C -0.701 175.017 176.094 -0.626 0.000 1.034 220 V CA -0.499 61.593 62.300 -0.346 0.000 0.863 220 V CB 1.492 33.120 31.823 -0.325 0.000 0.999 220 V HN 0.598 nan 8.190 nan 0.000 0.423 221 M N 5.166 124.405 119.600 -0.601 0.000 2.322 221 M HA 0.554 5.033 4.480 -0.001 0.000 0.286 221 M C -1.955 174.183 176.300 -0.270 0.000 1.111 221 M CA -0.154 54.808 55.300 -0.564 0.000 0.941 221 M CB 1.962 33.962 32.600 -1.001 0.000 1.671 221 M HN 0.553 nan 8.290 nan 0.000 0.470 222 W N 6.442 127.648 121.300 -0.157 0.000 2.303 222 W HA 0.401 5.061 4.660 -0.001 0.000 0.318 222 W C -0.306 176.191 176.519 -0.036 0.000 1.362 222 W CA -0.255 57.046 57.345 -0.073 0.000 1.234 222 W CB 0.606 30.017 29.460 -0.082 0.000 1.248 222 W HN 0.426 nan 8.180 nan 0.000 0.546 223 M N 2.479 122.217 119.600 0.230 0.000 2.821 223 M HA 0.496 4.975 4.480 -0.001 0.000 0.304 223 M C -0.383 176.015 176.300 0.163 0.000 1.233 223 M CA -1.392 54.006 55.300 0.163 0.000 0.851 223 M CB 1.890 34.562 32.600 0.121 0.000 1.723 223 M HN 0.427 nan 8.290 nan 0.000 0.493 224 R N -0.065 120.500 120.500 0.108 0.000 2.818 224 R HA 0.488 4.827 4.340 -0.001 0.000 0.258 224 R C 0.206 176.542 176.300 0.060 0.000 1.797 224 R CA 0.718 56.867 56.100 0.082 0.000 1.532 224 R CB -0.051 30.284 30.300 0.058 0.000 1.413 224 R HN 0.996 nan 8.270 nan 0.000 0.622 225 G N 2.524 111.359 108.800 0.059 0.000 2.559 225 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.282 225 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.282 225 G C 0.293 175.219 174.900 0.043 0.000 1.177 225 G CA 0.462 45.586 45.100 0.040 0.000 0.960 225 G HN 0.502 nan 8.290 nan 0.000 0.540 226 D N 1.240 121.662 120.400 0.037 0.000 2.301 226 D HA 0.115 4.754 4.640 -0.001 0.000 0.206 226 D C 1.536 177.867 176.300 0.051 0.000 0.979 226 D CA 0.821 54.844 54.000 0.037 0.000 0.874 226 D CB 0.091 40.904 40.800 0.023 0.000 0.968 226 D HN 0.544 nan 8.370 nan 0.000 0.510 227 Q N 1.643 121.472 119.800 0.048 0.000 2.286 227 Q HA 0.041 4.381 4.340 -0.001 0.000 0.267 227 Q C -0.029 176.012 176.000 0.070 0.000 1.028 227 Q CA -0.032 55.801 55.803 0.050 0.000 0.901 227 Q CB 0.775 29.534 28.738 0.036 0.000 1.183 227 Q HN 0.034 nan 8.270 nan 0.000 0.392 228 E N 2.561 122.807 120.200 0.077 0.000 2.392 228 E HA -0.005 4.344 4.350 -0.001 0.000 0.256 228 E C -1.028 175.604 176.600 0.054 0.000 1.145 228 E CA -0.273 56.179 56.400 0.087 0.000 0.929 228 E CB 0.826 30.581 29.700 0.091 0.000 0.998 228 E HN 0.430 nan 8.360 nan 0.000 0.442 229 Q N 1.985 121.813 119.800 0.048 0.000 2.454 229 Q HA 0.197 4.536 4.340 -0.001 0.000 0.255 229 Q C -1.535 174.459 176.000 -0.009 0.000 1.034 229 Q CA -0.223 55.598 55.803 0.030 0.000 0.736 229 Q CB 1.394 30.176 28.738 0.073 0.000 1.210 229 Q HN 0.425 nan 8.270 nan 0.000 0.500 230 Q N 0.241 120.022 119.800 -0.031 0.000 2.373 230 Q HA 0.505 4.844 4.340 -0.001 0.000 0.255 230 Q C 0.777 176.740 176.000 -0.062 0.000 0.980 230 Q CA 1.248 57.012 55.803 -0.066 0.000 0.882 230 Q CB 0.874 29.578 28.738 -0.057 0.000 1.249 230 Q HN 0.897 nan 8.270 nan 0.000 0.438 231 G N 1.035 109.777 108.800 -0.096 0.000 2.316 231 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.203 231 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.203 231 G C 0.265 175.163 174.900 -0.004 0.000 0.999 231 G CA -0.148 44.928 45.100 -0.041 0.000 0.649 231 G HN 0.598 nan 8.290 nan 0.000 0.489 232 T N 1.666 116.194 114.554 -0.043 0.000 2.939 232 T HA 0.414 4.763 4.350 -0.001 0.000 0.319 232 T C -0.254 174.399 174.700 -0.078 0.000 1.082 232 T CA 0.761 62.884 62.100 0.038 0.000 1.133 232 T CB 0.422 69.327 68.868 0.062 0.000 1.019 232 T HN 0.398 nan 8.240 nan 0.000 0.548 233 H N 1.571 120.618 119.070 -0.038 0.000 2.589 233 H HA 0.413 4.969 4.556 -0.001 0.000 0.335 233 H C 0.132 175.405 175.328 -0.092 0.000 1.019 233 H CA -0.549 55.457 56.048 -0.070 0.000 1.213 233 H CB 0.852 30.577 29.762 -0.061 0.000 1.472 233 H HN 0.362 nan 8.280 nan 0.000 0.508 234 R N 1.906 122.354 120.500 -0.086 0.000 2.404 234 R HA 0.450 4.789 4.340 -0.001 0.000 0.291 234 R C 0.645 176.867 176.300 -0.131 0.000 1.025 234 R CA -0.360 55.644 56.100 -0.161 0.000 0.991 234 R CB 1.414 31.573 30.300 -0.236 0.000 1.053 234 R HN 0.766 nan 8.270 nan 0.000 0.479 235 G N 0.930 109.627 108.800 -0.172 0.000 2.773 235 G HA2 0.113 4.073 3.960 -0.001 0.000 0.186 235 G HA3 0.113 4.073 3.960 -0.001 0.000 0.186 235 G C -0.627 174.159 174.900 -0.189 0.000 1.411 235 G CA -0.457 44.566 45.100 -0.128 0.000 1.054 235 G HN 0.500 nan 8.290 nan 0.000 0.579 236 D N -0.220 120.116 120.400 -0.106 0.000 2.253 236 D HA 0.311 4.951 4.640 -0.001 0.000 0.249 236 D C -0.868 175.393 176.300 -0.066 0.000 1.049 236 D CA 0.009 53.972 54.000 -0.062 0.000 0.929 236 D CB 1.688 42.526 40.800 0.065 0.000 1.176 236 D HN 0.011 nan 8.370 nan 0.000 0.437 237 F N 1.044 121.037 119.950 0.070 0.000 2.444 237 F HA 0.202 4.728 4.527 -0.001 0.000 0.360 237 F C 0.504 176.541 175.800 0.396 0.000 1.106 237 F CA -0.354 57.727 58.000 0.135 0.000 1.170 237 F CB 0.332 39.114 39.000 -0.364 0.000 1.113 237 F HN -0.053 nan 8.300 nan 0.000 0.521 238 L N 6.556 128.195 121.223 0.693 0.000 2.317 238 L HA 0.521 4.861 4.340 -0.001 0.000 0.281 238 L C -2.168 175.019 176.870 0.528 0.000 1.024 238 L CA -2.185 53.004 54.840 0.581 0.000 0.810 238 L CB 1.429 43.742 42.059 0.425 0.000 1.240 238 L HN 0.349 nan 8.230 nan 0.000 0.427 239 P HA 0.160 nan 4.420 nan 0.000 0.274 239 P C -1.323 175.893 177.300 -0.140 0.000 1.246 239 P CA -0.465 62.469 63.100 -0.275 0.000 0.795 239 P CB 1.085 32.629 31.700 -0.259 0.000 1.006 240 N N -0.728 117.834 118.700 -0.230 0.000 2.328 240 N HA 0.309 5.048 4.740 -0.001 0.000 0.299 240 N C 1.100 176.539 175.510 -0.120 0.000 1.179 240 N CA -0.575 52.400 53.050 -0.124 0.000 0.793 240 N CB 1.830 40.263 38.487 -0.091 0.000 1.366 240 N HN 0.326 nan 8.380 nan 0.000 0.493 241 A N 0.575 123.351 122.820 -0.073 0.000 1.948 241 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 241 A C 0.860 178.400 177.584 -0.074 0.000 1.177 241 A CA 1.936 53.937 52.037 -0.059 0.000 0.636 241 A CB -0.520 18.455 19.000 -0.041 0.000 0.815 241 A HN 0.757 nan 8.150 nan 0.000 0.449 242 D N -0.696 119.655 120.400 -0.081 0.000 2.519 242 D HA 0.104 4.744 4.640 -0.001 0.000 0.238 242 D C 0.139 176.362 176.300 -0.127 0.000 1.192 242 D CA 0.300 54.248 54.000 -0.087 0.000 0.835 242 D CB -1.004 39.758 40.800 -0.063 0.000 0.975 242 D HN 0.590 nan 8.370 nan 0.000 0.490 243 E N -0.725 119.382 120.200 -0.155 0.000 2.604 243 E HA -0.232 4.118 4.350 -0.001 0.000 0.255 243 E C -0.129 176.301 176.600 -0.282 0.000 1.164 243 E CA 1.083 57.361 56.400 -0.203 0.000 0.737 243 E CB -1.709 27.922 29.700 -0.115 0.000 1.317 243 E HN 0.723 nan 8.360 nan 0.000 0.417 244 T N -3.463 110.912 114.554 -0.298 0.000 2.922 244 T HA 0.575 4.925 4.350 -0.001 0.000 0.281 244 T C 0.116 174.459 174.700 -0.595 0.000 1.005 244 T CA -0.831 61.120 62.100 -0.249 0.000 0.982 244 T CB 1.124 69.942 68.868 -0.084 0.000 1.158 244 T HN 0.246 nan 8.240 nan 0.000 0.566 245 W N -0.793 120.322 121.300 -0.308 0.000 2.594 245 W HA 0.672 5.331 4.660 -0.001 0.000 0.365 245 W C -0.902 175.481 176.519 -0.228 0.000 1.196 245 W CA -0.823 56.297 57.345 -0.376 0.000 1.258 245 W CB 0.982 30.062 29.460 -0.632 0.000 1.405 245 W HN 0.728 nan 8.180 nan 0.000 0.640 246 Y N 1.585 122.084 120.300 0.332 0.000 2.492 246 Y HA 0.680 5.230 4.550 -0.001 0.000 0.346 246 Y C -1.675 174.449 175.900 0.374 0.000 0.997 246 Y CA -1.476 56.810 58.100 0.310 0.000 1.025 246 Y CB 1.479 40.075 38.460 0.228 0.000 1.263 246 Y HN 0.332 nan 8.280 nan 0.000 0.454 247 L N 5.604 126.711 121.223 -0.195 0.000 2.592 247 L HA 0.439 4.779 4.340 -0.001 0.000 0.258 247 L C -1.983 174.563 176.870 -0.540 0.000 0.926 247 L CA -0.256 54.409 54.840 -0.293 0.000 0.885 247 L CB 2.225 44.162 42.059 -0.204 0.000 1.380 247 L HN 0.740 nan 8.230 nan 0.000 0.415 248 Q N 3.938 123.461 119.800 -0.463 0.000 2.375 248 Q HA 0.943 5.283 4.340 -0.001 0.000 0.271 248 Q C -1.450 174.378 176.000 -0.286 0.000 1.074 248 Q CA -0.907 54.625 55.803 -0.453 0.000 0.808 248 Q CB 2.512 30.961 28.738 -0.482 0.000 1.327 248 Q HN 0.822 nan 8.270 nan 0.000 0.441 249 A N 1.877 124.557 122.820 -0.232 0.000 2.330 249 A HA 0.717 5.036 4.320 -0.001 0.000 0.313 249 A C -0.223 177.460 177.584 0.164 0.000 1.124 249 A CA -0.472 51.519 52.037 -0.077 0.000 0.774 249 A CB 1.471 20.386 19.000 -0.142 0.000 1.198 249 A HN 0.833 nan 8.150 nan 0.000 0.465 250 T N -0.489 114.167 114.554 0.169 0.000 2.948 250 T HA 0.765 5.114 4.350 -0.001 0.000 0.285 250 T C -0.702 174.005 174.700 0.012 0.000 1.019 250 T CA -0.694 61.499 62.100 0.155 0.000 1.013 250 T CB 1.342 70.212 68.868 0.004 0.000 1.117 250 T HN 1.242 nan 8.240 nan 0.000 0.533 251 L N 0.702 121.726 121.223 -0.332 0.000 2.505 251 L HA 0.487 4.827 4.340 -0.001 0.000 0.266 251 L C -1.657 174.958 176.870 -0.425 0.000 0.954 251 L CA -0.381 54.160 54.840 -0.499 0.000 0.852 251 L CB 2.226 43.632 42.059 -1.089 0.000 1.282 251 L HN 0.805 nan 8.230 nan 0.000 0.403 252 D N 4.034 124.272 120.400 -0.269 0.000 2.359 252 D HA 0.450 5.090 4.640 -0.001 0.000 0.230 252 D C -0.701 175.432 176.300 -0.279 0.000 1.118 252 D CA 0.158 54.022 54.000 -0.228 0.000 0.844 252 D CB 1.665 42.392 40.800 -0.123 0.000 1.059 252 D HN 0.453 nan 8.370 nan 0.000 0.493 253 V N 0.849 120.556 119.914 -0.345 0.000 2.815 253 V HA 0.566 4.685 4.120 -0.001 0.000 0.314 253 V C -0.083 175.744 176.094 -0.446 0.000 1.064 253 V CA -0.884 61.189 62.300 -0.378 0.000 0.952 253 V CB 2.290 33.880 31.823 -0.388 0.000 1.020 253 V HN 0.428 nan 8.190 nan 0.000 0.439 254 E N 2.317 122.206 120.200 -0.518 0.000 2.312 254 E HA 0.685 5.035 4.350 -0.001 0.000 0.259 254 E C 0.164 176.601 176.600 -0.272 0.000 1.122 254 E CA -0.405 55.652 56.400 -0.571 0.000 0.922 254 E CB 1.763 31.100 29.700 -0.606 0.000 1.109 254 E HN 1.214 nan 8.360 nan 0.000 0.442 255 A N 0.669 123.396 122.820 -0.156 0.000 2.366 255 A HA 0.525 4.845 4.320 -0.001 0.000 0.249 255 A C 0.948 178.485 177.584 -0.079 0.000 1.084 255 A CA 0.556 52.532 52.037 -0.101 0.000 0.794 255 A CB 0.171 19.140 19.000 -0.051 0.000 1.034 255 A HN 0.908 nan 8.150 nan 0.000 0.491 256 G N -0.060 108.707 108.800 -0.055 0.000 2.611 256 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.208 256 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.208 256 G C 0.710 175.588 174.900 -0.036 0.000 1.201 256 G CA 0.736 45.814 45.100 -0.036 0.000 0.739 256 G HN 0.847 nan 8.290 nan 0.000 0.528 257 E N 1.858 122.018 120.200 -0.066 0.000 2.501 257 E HA 0.283 4.632 4.350 -0.001 0.000 0.200 257 E C 1.913 178.469 176.600 -0.074 0.000 1.016 257 E CA 0.919 57.286 56.400 -0.056 0.000 0.921 257 E CB -0.153 29.512 29.700 -0.058 0.000 1.034 257 E HN 0.774 nan 8.360 nan 0.000 0.468 258 E N -0.672 119.464 120.200 -0.108 0.000 2.510 258 E HA -0.033 4.317 4.350 -0.001 0.000 0.202 258 E C 0.219 176.798 176.600 -0.036 0.000 1.072 258 E CA 0.464 56.764 56.400 -0.167 0.000 0.883 258 E CB 0.037 29.574 29.700 -0.271 0.000 0.818 258 E HN 0.131 nan 8.360 nan 0.000 0.548 259 A N 0.725 123.563 122.820 0.030 0.000 2.269 259 A HA 0.580 4.900 4.320 -0.001 0.000 0.302 259 A C 1.052 178.686 177.584 0.083 0.000 1.266 259 A CA 0.060 52.157 52.037 0.101 0.000 0.894 259 A CB 0.594 19.647 19.000 0.089 0.000 1.147 259 A HN 0.355 nan 8.150 nan 0.000 0.537 260 G N 1.425 110.297 108.800 0.120 0.000 2.391 260 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.204 260 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.204 260 G C 0.050 175.019 174.900 0.116 0.000 1.012 260 G CA 0.002 45.158 45.100 0.093 0.000 0.651 260 G HN 1.604 nan 8.290 nan 0.000 0.494 261 L N 0.245 121.550 121.223 0.138 0.000 2.418 261 L HA 0.971 5.310 4.340 -0.001 0.000 0.265 261 L C 0.428 177.500 176.870 0.337 0.000 1.143 261 L CA -0.608 54.349 54.840 0.196 0.000 0.809 261 L CB 0.691 42.835 42.059 0.142 0.000 1.124 261 L HN 1.399 nan 8.230 nan 0.000 0.456 262 A N 0.210 123.246 122.820 0.361 0.000 2.568 262 A HA 0.663 4.982 4.320 -0.001 0.000 0.291 262 A C -1.331 176.222 177.584 -0.051 0.000 1.159 262 A CA -0.538 51.644 52.037 0.241 0.000 0.679 262 A CB 1.037 20.118 19.000 0.134 0.000 1.285 262 A HN 0.880 nan 8.150 nan 0.000 0.428 263 c N 0.493 118.914 118.600 -0.299 0.000 2.295 263 c HA 0.754 5.323 4.570 -0.001 0.000 0.331 263 c C 0.479 174.454 174.090 -0.192 0.000 1.280 263 c CA -0.299 55.731 56.329 -0.498 0.000 1.746 263 c CB -0.203 41.928 42.510 -0.630 0.000 2.328 263 c HN 0.772 nan 8.230 nan 0.000 0.521 264 R N 4.701 125.127 120.500 -0.124 0.000 2.287 264 R HA 0.585 4.925 4.340 -0.001 0.000 0.316 264 R C -1.513 174.863 176.300 0.126 0.000 1.050 264 R CA -0.269 55.858 56.100 0.044 0.000 0.983 264 R CB 0.516 30.923 30.300 0.179 0.000 1.140 264 R HN 0.580 nan 8.270 nan 0.000 0.528 265 V N 4.997 124.939 119.914 0.046 0.000 2.364 265 V HA 0.336 4.456 4.120 -0.001 0.000 0.272 265 V C -0.032 176.104 176.094 0.071 0.000 1.036 265 V CA -0.591 61.747 62.300 0.064 0.000 0.880 265 V CB 1.060 32.861 31.823 -0.037 0.000 0.991 265 V HN 0.680 nan 8.190 nan 0.000 0.460 266 K N 4.158 124.615 120.400 0.095 0.000 2.164 266 K HA 0.628 4.948 4.320 -0.001 0.000 0.258 266 K C -0.774 175.850 176.600 0.040 0.000 0.951 266 K CA -0.748 55.517 56.287 -0.038 0.000 0.844 266 K CB 2.193 34.538 32.500 -0.257 0.000 1.099 266 K HN 0.800 nan 8.250 nan 0.000 0.435 267 H N 0.010 119.040 119.070 -0.066 0.000 3.046 267 H HA 0.081 4.637 4.556 -0.001 0.000 0.361 267 H C 0.106 175.425 175.328 -0.015 0.000 1.235 267 H CA -0.365 55.656 56.048 -0.046 0.000 1.146 267 H CB 2.051 31.800 29.762 -0.020 0.000 1.859 267 H HN 0.642 nan 8.280 nan 0.000 0.548 268 S N 1.383 116.590 115.700 -0.822 0.000 2.442 268 S HA -0.147 4.322 4.470 -0.001 0.000 0.236 268 S C 1.260 175.769 174.600 -0.151 0.000 1.007 268 S CA 1.076 59.022 58.200 -0.424 0.000 0.965 268 S CB -0.236 62.685 63.200 -0.464 0.000 0.773 268 S HN 0.537 nan 8.310 nan 0.000 0.504 269 S N 0.317 116.057 115.700 0.067 0.000 2.596 269 S HA 0.558 5.028 4.470 -0.001 0.000 0.248 269 S C 0.526 175.236 174.600 0.183 0.000 1.162 269 S CA -0.497 57.833 58.200 0.217 0.000 1.185 269 S CB -0.331 63.097 63.200 0.380 0.000 0.833 269 S HN 0.386 nan 8.310 nan 0.000 0.472 270 L N -0.688 120.599 121.223 0.107 0.000 3.383 270 L HA 0.567 4.906 4.340 -0.001 0.000 0.169 270 L C 1.916 178.804 176.870 0.030 0.000 1.161 270 L CA 0.228 55.115 54.840 0.078 0.000 0.847 270 L CB -0.751 41.359 42.059 0.085 0.000 1.514 270 L HN 0.500 nan 8.230 nan 0.000 0.582 271 G N -0.117 108.683 108.800 -0.000 0.000 3.400 271 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.209 271 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.209 271 G C 0.616 175.500 174.900 -0.027 0.000 1.411 271 G CA -0.174 44.913 45.100 -0.021 0.000 0.917 271 G HN 0.654 nan 8.290 nan 0.000 0.570 272 G N 1.916 110.710 108.800 -0.010 0.000 2.547 272 G HA2 0.609 4.568 3.960 -0.001 0.000 0.327 272 G HA3 0.609 4.568 3.960 -0.001 0.000 0.327 272 G C 0.246 175.144 174.900 -0.004 0.000 1.118 272 G CA 0.753 45.844 45.100 -0.014 0.000 1.022 272 G HN 0.878 nan 8.290 nan 0.000 0.464 273 Q N 1.784 121.575 119.800 -0.016 0.000 2.417 273 Q HA 0.136 4.476 4.340 -0.001 0.000 0.241 273 Q C -0.968 175.034 176.000 0.004 0.000 1.008 273 Q CA -0.330 55.470 55.803 -0.004 0.000 0.901 273 Q CB 1.024 29.748 28.738 -0.024 0.000 1.259 273 Q HN 0.481 nan 8.270 nan 0.000 0.489 274 D N 2.306 122.715 120.400 0.015 0.000 2.363 274 D HA 0.231 4.871 4.640 -0.001 0.000 0.263 274 D C -0.372 175.927 176.300 -0.001 0.000 1.258 274 D CA 0.196 54.206 54.000 0.017 0.000 0.907 274 D CB 0.026 40.845 40.800 0.031 0.000 1.107 274 D HN 0.439 nan 8.370 nan 0.000 0.495 275 I N 2.953 123.521 120.570 -0.002 0.000 2.621 275 I HA 0.156 4.325 4.170 -0.001 0.000 0.276 275 I C 0.013 176.126 176.117 -0.006 0.000 1.118 275 I CA -0.852 60.441 61.300 -0.012 0.000 1.159 275 I CB 0.237 38.233 38.000 -0.007 0.000 1.357 275 I HN 0.347 nan 8.210 nan 0.000 0.513 276 I N 3.421 123.989 120.570 -0.004 0.000 2.347 276 I HA 0.287 4.456 4.170 -0.001 0.000 0.294 276 I C 0.024 176.182 176.117 0.068 0.000 1.090 276 I CA -0.382 60.943 61.300 0.040 0.000 1.314 276 I CB 0.332 38.380 38.000 0.079 0.000 1.423 276 I HN 0.235 nan 8.210 nan 0.000 0.503 277 L N 5.582 126.841 121.223 0.061 0.000 2.417 277 L HA 0.048 4.387 4.340 -0.001 0.000 0.268 277 L C 1.003 178.042 176.870 0.283 0.000 1.158 277 L CA -0.114 54.805 54.840 0.131 0.000 0.819 277 L CB 0.300 42.366 42.059 0.011 0.000 1.112 277 L HN 0.673 nan 8.230 nan 0.000 0.458 278 Y N 1.681 122.148 120.300 0.279 0.000 2.569 278 Y HA -0.164 4.385 4.550 -0.001 0.000 0.293 278 Y C 0.018 176.193 175.900 0.458 0.000 1.144 278 Y CA 0.591 58.901 58.100 0.349 0.000 1.321 278 Y CB 0.156 38.794 38.460 0.295 0.000 0.982 278 Y HN 0.592 nan 8.280 nan 0.000 0.558 279 W N 0.000 121.384 121.300 0.141 0.000 2.388 279 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 279 W CA 0.000 57.395 57.345 0.083 0.000 1.226 279 W CB 0.000 29.466 29.460 0.010 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535