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 3gmn_1_A 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 EKPVAWLSSX XXXXXXHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYWGS 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 0.000 175.375 175.510 -0.225 0.000 1.280 7 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 7 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 8 Y N -0.277 120.016 120.300 -0.012 0.000 2.433 8 Y HA 0.507 5.267 4.550 0.350 0.000 0.337 8 Y C -0.390 175.549 175.900 0.064 0.000 1.026 8 Y CA -0.522 57.608 58.100 0.051 0.000 1.037 8 Y CB 2.428 40.934 38.460 0.076 0.000 1.245 8 Y HN 0.296 nan 8.280 nan 0.000 0.443 9 T N 4.328 119.045 114.554 0.273 0.000 2.771 9 T HA 0.315 4.875 4.350 0.351 0.000 0.281 9 T C -1.231 173.720 174.700 0.417 0.000 0.982 9 T CA -0.435 61.836 62.100 0.285 0.000 0.978 9 T CB 0.284 69.267 68.868 0.192 0.000 0.930 9 T HN 0.357 nan 8.240 nan 0.000 0.447 10 F N 4.073 124.182 119.950 0.265 0.000 2.391 10 F HA 0.509 5.248 4.527 0.354 0.000 0.359 10 F C 0.389 176.372 175.800 0.306 0.000 1.122 10 F CA -1.036 57.128 58.000 0.273 0.000 1.120 10 F CB 0.448 39.569 39.000 0.202 0.000 1.142 10 F HN 0.337 nan 8.300 nan 0.000 0.483 11 R N 5.552 126.002 120.500 -0.084 0.000 2.343 11 R HA 0.501 5.052 4.340 0.351 0.000 0.320 11 R C -1.489 174.676 176.300 -0.225 0.000 0.956 11 R CA -0.591 55.536 56.100 0.045 0.000 0.836 11 R CB 1.158 31.605 30.300 0.244 0.000 1.151 11 R HN 0.652 nan 8.270 nan 0.000 0.450 12 C N 5.557 124.734 119.300 -0.206 0.000 2.281 12 C HA 0.492 5.162 4.460 0.351 0.000 0.325 12 C C -0.224 174.771 174.990 0.008 0.000 1.282 12 C CA -0.714 58.195 59.018 -0.180 0.000 1.640 12 C CB 0.070 27.674 27.740 -0.226 0.000 2.288 12 C HN 0.635 nan 8.230 nan 0.000 0.507 13 L N 4.036 125.299 121.223 0.067 0.000 2.325 13 L HA 0.553 5.103 4.340 0.351 0.000 0.281 13 L C -0.159 176.765 176.870 0.090 0.000 1.004 13 L CA -0.137 54.778 54.840 0.125 0.000 0.823 13 L CB 1.159 43.341 42.059 0.205 0.000 1.236 13 L HN 0.663 nan 8.230 nan 0.000 0.415 14 Q N 5.466 125.316 119.800 0.083 0.000 2.316 14 Q HA 0.640 5.191 4.340 0.351 0.000 0.264 14 Q C -1.116 174.926 176.000 0.071 0.000 0.987 14 Q CA -0.802 55.031 55.803 0.050 0.000 0.852 14 Q CB 2.059 30.803 28.738 0.010 0.000 1.287 14 Q HN 0.665 nan 8.270 nan 0.000 0.448 15 M N 1.285 120.917 119.600 0.053 0.000 2.142 15 M HA 0.563 5.253 4.480 0.351 0.000 0.299 15 M C -1.559 174.775 176.300 0.056 0.000 0.960 15 M CA -0.636 54.715 55.300 0.085 0.000 0.920 15 M CB 1.872 34.527 32.600 0.092 0.000 1.541 15 M HN 0.305 nan 8.290 nan 0.000 0.429 16 S N 2.048 117.828 115.700 0.133 0.000 2.519 16 S HA 0.652 5.332 4.470 0.351 0.000 0.309 16 S C -0.551 174.118 174.600 0.116 0.000 1.100 16 S CA -0.602 57.651 58.200 0.089 0.000 1.059 16 S CB 1.971 65.380 63.200 0.349 0.000 1.008 16 S HN 0.733 nan 8.310 nan 0.000 0.478 17 S N 2.455 118.114 115.700 -0.069 0.000 2.478 17 S HA 0.628 5.309 4.470 0.351 0.000 0.312 17 S C -1.173 173.395 174.600 -0.055 0.000 1.094 17 S CA -0.568 57.703 58.200 0.117 0.000 1.081 17 S CB 0.329 63.675 63.200 0.244 0.000 1.007 17 S HN 0.540 nan 8.310 nan 0.000 0.475 18 F N 1.654 121.787 119.950 0.305 0.000 2.382 18 F HA 0.504 5.280 4.527 0.414 0.000 0.361 18 F C 0.965 176.900 175.800 0.226 0.000 1.109 18 F CA -0.904 57.266 58.000 0.282 0.000 1.031 18 F CB 1.117 40.375 39.000 0.429 0.000 1.234 18 F HN 0.734 nan 8.300 nan 0.000 0.445 19 A N 3.191 126.195 122.820 0.306 0.000 1.935 19 A HA 0.165 4.695 4.320 0.351 0.000 0.214 19 A C 0.405 177.878 177.584 -0.186 0.000 1.178 19 A CA 1.336 53.409 52.037 0.061 0.000 0.640 19 A CB -0.399 18.505 19.000 -0.159 0.000 0.825 19 A HN 0.839 nan 8.150 nan 0.000 0.447 20 N N -4.143 114.208 118.700 -0.581 0.000 3.465 20 N HA 0.155 5.106 4.740 0.351 0.000 0.244 20 N C -0.139 174.817 175.510 -0.925 0.000 1.454 20 N CA -0.602 51.937 53.050 -0.852 0.000 0.865 20 N CB 0.098 38.447 38.487 -0.231 0.000 1.439 20 N HN -0.079 nan 8.380 nan 0.000 0.480 21 R N -0.490 119.765 120.500 -0.408 0.000 2.211 21 R HA -0.017 4.534 4.340 0.351 0.000 0.240 21 R C 0.314 176.594 176.300 -0.032 0.000 1.144 21 R CA 1.699 57.770 56.100 -0.047 0.000 0.992 21 R CB -0.378 29.991 30.300 0.114 0.000 0.869 21 R HN 0.593 nan 8.270 nan 0.000 0.462 22 S N -1.438 114.240 115.700 -0.036 0.000 2.540 22 S HA 0.043 4.723 4.470 0.351 0.000 0.218 22 S C -0.627 174.021 174.600 0.079 0.000 0.977 22 S CA -0.278 57.937 58.200 0.025 0.000 0.918 22 S CB 0.293 63.518 63.200 0.041 0.000 0.806 22 S HN 0.344 nan 8.310 nan 0.000 0.496 23 W N 1.875 123.081 121.300 -0.156 0.000 2.968 23 W HA 0.583 5.194 4.660 -0.081 0.000 0.337 23 W C -0.786 175.628 176.519 -0.175 0.000 1.060 23 W CA -0.410 56.849 57.345 -0.144 0.000 1.240 23 W CB 1.304 30.683 29.460 -0.135 0.000 1.370 23 W HN 0.011 nan 8.180 nan 0.000 0.459 24 S N 5.043 120.392 115.700 -0.586 0.000 2.570 24 S HA 0.865 5.545 4.470 0.351 0.000 0.270 24 S C -1.293 172.689 174.600 -1.029 0.000 1.149 24 S CA -1.245 56.538 58.200 -0.694 0.000 0.837 24 S CB 2.253 65.096 63.200 -0.595 0.000 1.124 24 S HN 0.744 nan 8.310 nan 0.000 0.465 25 R N 0.021 120.006 120.500 -0.857 0.000 2.707 25 R HA 0.807 5.358 4.340 0.351 0.000 0.272 25 R C -1.622 174.420 176.300 -0.430 0.000 1.011 25 R CA -0.850 54.868 56.100 -0.636 0.000 0.893 25 R CB 1.562 31.502 30.300 -0.600 0.000 1.233 25 R HN 0.556 nan 8.270 nan 0.000 0.464 26 T N 1.118 115.457 114.554 -0.358 0.000 2.881 26 T HA 0.419 4.979 4.350 0.351 0.000 0.290 26 T C -1.442 173.089 174.700 -0.282 0.000 1.000 26 T CA -0.713 61.226 62.100 -0.269 0.000 0.978 26 T CB 1.350 70.058 68.868 -0.266 0.000 0.997 26 T HN 0.511 nan 8.240 nan 0.000 0.443 27 D N 1.602 121.897 120.400 -0.176 0.000 2.819 27 D HA 0.594 5.445 4.640 0.351 0.000 0.232 27 D C -0.839 175.433 176.300 -0.047 0.000 1.160 27 D CA -0.533 53.389 54.000 -0.129 0.000 0.858 27 D CB 2.492 43.252 40.800 -0.067 0.000 1.610 27 D HN 0.368 nan 8.370 nan 0.000 0.481 28 S N 0.183 115.889 115.700 0.010 0.000 2.599 28 S HA 0.736 5.417 4.470 0.351 0.000 0.287 28 S C -0.454 174.186 174.600 0.066 0.000 1.105 28 S CA -0.762 57.475 58.200 0.061 0.000 0.899 28 S CB 2.314 65.573 63.200 0.099 0.000 1.100 28 S HN 0.406 nan 8.310 nan 0.000 0.482 29 V N -0.997 118.939 119.914 0.038 0.000 3.007 29 V HA 0.963 5.294 4.120 0.351 0.000 0.311 29 V C -1.236 174.791 176.094 -0.111 0.000 1.120 29 V CA -0.761 61.503 62.300 -0.060 0.000 0.980 29 V CB 1.612 33.389 31.823 -0.077 0.000 1.033 29 V HN 0.604 nan 8.190 nan 0.000 0.429 30 V N 1.768 121.527 119.914 -0.259 0.000 2.709 30 V HA 0.604 4.934 4.120 0.351 0.000 0.308 30 V C -1.352 174.544 176.094 -0.331 0.000 1.062 30 V CA -0.334 61.845 62.300 -0.202 0.000 0.901 30 V CB 1.983 33.788 31.823 -0.029 0.000 1.003 30 V HN 1.009 nan 8.190 nan 0.000 0.425 31 W N 4.242 125.535 121.300 -0.012 0.000 2.736 31 W HA 0.757 5.625 4.660 0.346 0.000 0.335 31 W C -0.751 175.887 176.519 0.198 0.000 1.059 31 W CA -0.667 56.742 57.345 0.107 0.000 1.226 31 W CB 1.916 31.438 29.460 0.102 0.000 1.416 31 W HN 0.404 nan 8.180 nan 0.000 0.505 32 L N 4.111 125.673 121.223 0.566 0.000 2.294 32 L HA 0.797 5.348 4.340 0.351 0.000 0.283 32 L C 0.636 177.845 176.870 0.565 0.000 1.015 32 L CA 0.657 55.853 54.840 0.593 0.000 0.831 32 L CB 0.405 42.809 42.059 0.575 0.000 1.217 32 L HN 0.789 nan 8.230 nan 0.000 0.420 33 G N 4.644 113.757 108.800 0.521 0.000 2.583 33 G HA2 -0.396 3.774 3.960 0.351 0.000 0.292 33 G HA3 -0.396 3.774 3.960 0.351 0.000 0.292 33 G C 0.270 175.418 174.900 0.414 0.000 1.203 33 G CA 0.601 45.967 45.100 0.442 0.000 0.987 33 G HN 1.002 nan 8.290 nan 0.000 0.554 34 D N 0.598 121.269 120.400 0.453 0.000 2.342 34 D HA 0.330 5.181 4.640 0.351 0.000 0.221 34 D C 0.862 177.542 176.300 0.635 0.000 1.101 34 D CA 0.051 54.330 54.000 0.465 0.000 0.837 34 D CB -0.094 41.049 40.800 0.572 0.000 0.938 34 D HN 0.539 nan 8.370 nan 0.000 0.508 35 L N 0.747 122.364 121.223 0.657 0.000 2.313 35 L HA 0.347 4.897 4.340 0.351 0.000 0.283 35 L C 0.182 177.273 176.870 0.368 0.000 1.013 35 L CA -0.965 54.173 54.840 0.497 0.000 0.816 35 L CB 2.170 44.470 42.059 0.402 0.000 1.236 35 L HN -0.024 nan 8.230 nan 0.000 0.419 36 Q N 1.166 120.940 119.800 -0.042 0.000 2.304 36 Q HA 0.116 4.666 4.340 0.351 0.000 0.260 36 Q C 0.549 176.326 176.000 -0.371 0.000 0.965 36 Q CA 0.098 55.543 55.803 -0.596 0.000 0.898 36 Q CB 1.218 29.379 28.738 -0.962 0.000 1.196 36 Q HN 0.819 nan 8.270 nan 0.000 0.402 37 T N -0.146 114.221 114.554 -0.312 0.000 2.978 37 T HA 0.199 4.760 4.350 0.351 0.000 0.248 37 T C -0.164 174.161 174.700 -0.625 0.000 1.018 37 T CA 0.114 61.961 62.100 -0.422 0.000 1.026 37 T CB 0.173 68.975 68.868 -0.110 0.000 1.032 37 T HN 0.685 nan 8.240 nan 0.000 0.485 38 H N 0.736 119.714 119.070 -0.152 0.000 3.008 38 H HA 0.785 5.551 4.556 0.350 0.000 0.354 38 H C -0.660 174.605 175.328 -0.104 0.000 1.252 38 H CA -1.221 54.800 56.048 -0.046 0.000 1.117 38 H CB 1.439 31.246 29.762 0.076 0.000 1.857 38 H HN 0.382 nan 8.280 nan 0.000 0.547 39 R N 0.258 120.818 120.500 0.099 0.000 2.740 39 R HA 0.571 5.122 4.340 0.351 0.000 0.273 39 R C -1.906 174.525 176.300 0.218 0.000 0.998 39 R CA -1.071 55.080 56.100 0.086 0.000 0.900 39 R CB 2.071 32.381 30.300 0.017 0.000 1.223 39 R HN 0.564 nan 8.270 nan 0.000 0.466 40 W N 2.618 123.902 121.300 -0.026 0.000 2.604 40 W HA 0.367 5.253 4.660 0.376 0.000 0.302 40 W C -0.923 175.574 176.519 -0.037 0.000 1.013 40 W CA -0.984 56.344 57.345 -0.028 0.000 1.338 40 W CB 1.676 31.112 29.460 -0.041 0.000 1.233 40 W HN 0.725 nan 8.180 nan 0.000 0.390 41 S N 3.101 118.870 115.700 0.116 0.000 2.576 41 S HA -0.009 4.672 4.470 0.351 0.000 0.276 41 S C 1.292 175.743 174.600 -0.247 0.000 1.339 41 S CA 0.468 58.634 58.200 -0.057 0.000 1.039 41 S CB 0.862 64.062 63.200 0.000 0.000 0.902 41 S HN 0.589 nan 8.310 nan 0.000 0.516 42 N N 2.390 120.929 118.700 -0.267 0.000 2.205 42 N HA -0.116 4.834 4.740 0.351 0.000 0.186 42 N C 0.805 176.173 175.510 -0.237 0.000 1.015 42 N CA 1.740 54.588 53.050 -0.337 0.000 0.862 42 N CB -0.101 38.200 38.487 -0.310 0.000 0.986 42 N HN 0.607 nan 8.380 nan 0.000 0.429 43 D N -0.936 119.377 120.400 -0.145 0.000 2.350 43 D HA -0.030 4.821 4.640 0.351 0.000 0.216 43 D C 0.036 176.318 176.300 -0.031 0.000 0.968 43 D CA 0.537 54.487 54.000 -0.082 0.000 0.894 43 D CB -0.101 40.669 40.800 -0.049 0.000 0.909 43 D HN 0.110 nan 8.370 nan 0.000 0.520 44 S N -0.838 114.863 115.700 0.001 0.000 2.475 44 S HA 0.532 5.213 4.470 0.351 0.000 0.298 44 S C 0.950 175.690 174.600 0.233 0.000 1.119 44 S CA -0.463 57.809 58.200 0.120 0.000 1.085 44 S CB 1.762 65.088 63.200 0.210 0.000 1.028 44 S HN 0.052 nan 8.310 nan 0.000 0.489 45 A N 3.449 126.388 122.820 0.199 0.000 1.968 45 A HA 0.188 4.718 4.320 0.351 0.000 0.217 45 A C 1.240 179.035 177.584 0.351 0.000 1.169 45 A CA 1.507 53.686 52.037 0.237 0.000 0.638 45 A CB -0.743 18.331 19.000 0.123 0.000 0.812 45 A HN 0.964 nan 8.150 nan 0.000 0.446 46 T N -3.462 111.237 114.554 0.241 0.000 2.916 46 T HA 0.673 5.233 4.350 0.351 0.000 0.292 46 T C -0.384 174.178 174.700 -0.229 0.000 1.064 46 T CA -0.772 61.308 62.100 -0.033 0.000 1.011 46 T CB 1.122 69.953 68.868 -0.062 0.000 1.152 46 T HN 0.097 nan 8.240 nan 0.000 0.510 47 I N 2.256 122.500 120.570 -0.544 0.000 2.441 47 I HA 0.287 4.667 4.170 0.351 0.000 0.287 47 I C 0.486 176.501 176.117 -0.170 0.000 1.049 47 I CA -0.281 60.728 61.300 -0.485 0.000 1.381 47 I CB 1.257 38.987 38.000 -0.450 0.000 1.409 47 I HN 0.639 nan 8.210 nan 0.000 0.523 48 S N 5.925 121.591 115.700 -0.055 0.000 2.541 48 S HA 0.515 5.196 4.470 0.351 0.000 0.283 48 S C -0.447 174.128 174.600 -0.041 0.000 1.196 48 S CA -0.558 57.568 58.200 -0.124 0.000 1.062 48 S CB 0.695 63.874 63.200 -0.035 0.000 1.009 48 S HN 0.180 nan 8.310 nan 0.000 0.502 49 F N 2.054 121.922 119.950 -0.135 0.000 2.396 49 F HA 0.317 5.055 4.527 0.351 0.000 0.343 49 F C 1.830 177.439 175.800 -0.318 0.000 1.104 49 F CA -1.366 56.443 58.000 -0.317 0.000 1.161 49 F CB 0.757 39.550 39.000 -0.345 0.000 1.146 49 F HN 0.657 nan 8.300 nan 0.000 0.522 50 T N -1.244 113.172 114.554 -0.230 0.000 3.085 50 T HA 0.303 4.863 4.350 0.351 0.000 0.264 50 T C 0.306 174.769 174.700 -0.394 0.000 1.019 50 T CA -0.171 61.766 62.100 -0.271 0.000 0.910 50 T CB 0.006 68.710 68.868 -0.274 0.000 1.059 50 T HN 0.250 nan 8.240 nan 0.000 0.542 51 K N 1.183 121.242 120.400 -0.569 0.000 2.482 51 K HA 0.424 4.954 4.320 0.351 0.000 0.257 51 K C -2.556 173.681 176.600 -0.604 0.000 0.969 51 K CA -2.194 53.636 56.287 -0.761 0.000 0.842 51 K CB 1.960 33.465 32.500 -1.660 0.000 1.359 51 K HN -0.303 nan 8.250 nan 0.000 0.441 52 P HA -0.073 nan 4.420 nan 0.000 0.222 52 P C 0.582 177.758 177.300 -0.206 0.000 1.147 52 P CA 1.108 64.084 63.100 -0.207 0.000 0.790 52 P CB 0.060 31.736 31.700 -0.041 0.000 0.780 53 W N -1.951 119.189 121.300 -0.266 0.000 3.102 53 W HA 0.422 5.294 4.660 0.352 0.000 0.401 53 W C 0.319 176.577 176.519 -0.434 0.000 1.070 53 W CA -0.314 56.845 57.345 -0.310 0.000 1.921 53 W CB -1.280 28.041 29.460 -0.231 0.000 1.118 53 W HN -0.180 nan 8.180 nan 0.000 0.647 54 S N 1.187 116.416 115.700 -0.784 0.000 2.469 54 S HA -0.235 4.445 4.470 0.351 0.000 0.238 54 S C 1.672 175.786 174.600 -0.811 0.000 0.998 54 S CA 1.290 58.938 58.200 -0.920 0.000 0.957 54 S CB -0.191 62.249 63.200 -1.266 0.000 0.764 54 S HN 0.392 nan 8.310 nan 0.000 0.514 55 Q N 0.467 119.651 119.800 -1.027 0.000 2.444 55 Q HA 0.201 4.752 4.340 0.351 0.000 0.206 55 Q C 1.355 177.278 176.000 -0.129 0.000 0.948 55 Q CA 0.339 55.701 55.803 -0.736 0.000 0.946 55 Q CB -0.203 28.100 28.738 -0.725 0.000 1.027 55 Q HN 0.522 nan 8.270 nan 0.000 0.513 56 G N 1.671 110.367 108.800 -0.174 0.000 2.611 56 G HA2 -0.396 3.775 3.960 0.351 0.000 0.301 56 G HA3 -0.396 3.775 3.960 0.351 0.000 0.301 56 G C 0.147 174.985 174.900 -0.103 0.000 1.233 56 G CA 0.504 45.479 45.100 -0.208 0.000 0.993 56 G HN 0.422 nan 8.290 nan 0.000 0.553 57 K N 0.235 120.595 120.400 -0.067 0.000 2.440 57 K HA 0.411 4.942 4.320 0.351 0.000 0.206 57 K C 0.609 177.242 176.600 0.055 0.000 1.025 57 K CA -0.293 55.983 56.287 -0.018 0.000 1.135 57 K CB 0.211 32.686 32.500 -0.041 0.000 0.856 57 K HN 0.316 nan 8.250 nan 0.000 0.502 58 L N 2.020 123.322 121.223 0.132 0.000 2.371 58 L HA 0.139 4.689 4.340 0.351 0.000 0.272 58 L C 0.874 177.831 176.870 0.146 0.000 1.124 58 L CA -0.439 54.514 54.840 0.189 0.000 0.816 58 L CB 1.029 43.298 42.059 0.350 0.000 1.129 58 L HN 0.158 nan 8.230 nan 0.000 0.448 59 S N 1.221 117.000 115.700 0.131 0.000 2.584 59 S HA 0.071 4.752 4.470 0.351 0.000 0.270 59 S C 0.909 175.610 174.600 0.169 0.000 1.346 59 S CA -0.695 57.572 58.200 0.112 0.000 1.018 59 S CB 0.722 63.974 63.200 0.085 0.000 0.899 59 S HN 0.596 nan 8.310 nan 0.000 0.542 60 N N 1.057 119.843 118.700 0.144 0.000 2.137 60 N HA -0.154 4.796 4.740 0.351 0.000 0.190 60 N C 1.664 177.293 175.510 0.198 0.000 1.017 60 N CA 1.361 54.527 53.050 0.193 0.000 0.859 60 N CB -0.514 38.054 38.487 0.135 0.000 1.002 60 N HN 0.727 nan 8.380 nan 0.000 0.428 61 Q N 0.660 120.537 119.800 0.128 0.000 2.123 61 Q HA -0.069 4.481 4.340 0.351 0.000 0.199 61 Q C 1.547 177.602 176.000 0.092 0.000 0.966 61 Q CA 1.063 56.920 55.803 0.088 0.000 0.845 61 Q CB 0.111 28.880 28.738 0.052 0.000 0.907 61 Q HN 0.569 nan 8.270 nan 0.000 0.439 62 Q N -0.882 118.993 119.800 0.125 0.000 2.172 62 Q HA -0.139 4.411 4.340 0.351 0.000 0.200 62 Q C 1.810 177.893 176.000 0.138 0.000 0.964 62 Q CA 0.919 56.787 55.803 0.108 0.000 0.855 62 Q CB -0.289 28.523 28.738 0.124 0.000 0.918 62 Q HN 0.492 nan 8.270 nan 0.000 0.444 63 W N 2.143 123.474 121.300 0.052 0.000 2.379 63 W HA -0.170 4.700 4.660 0.350 0.000 0.307 63 W C 1.295 177.839 176.519 0.041 0.000 1.200 63 W CA 1.146 58.530 57.345 0.065 0.000 1.297 63 W CB 0.196 29.739 29.460 0.139 0.000 1.140 63 W HN 0.121 nan 8.180 nan 0.000 0.507 64 E N 0.740 120.946 120.200 0.011 0.000 2.160 64 E HA -0.215 4.345 4.350 0.351 0.000 0.195 64 E C 1.913 178.428 176.600 -0.142 0.000 0.991 64 E CA 1.489 57.836 56.400 -0.089 0.000 0.810 64 E CB -0.361 29.349 29.700 0.017 0.000 0.742 64 E HN 0.422 nan 8.360 nan 0.000 0.466 65 K N -0.091 120.243 120.400 -0.110 0.000 2.098 65 K HA -0.044 4.486 4.320 0.351 0.000 0.203 65 K C 2.133 178.642 176.600 -0.153 0.000 1.051 65 K CA 0.183 56.418 56.287 -0.086 0.000 0.957 65 K CB -0.106 32.358 32.500 -0.060 0.000 0.738 65 K HN -0.030 nan 8.250 nan 0.000 0.447 66 L N 2.074 123.147 121.223 -0.250 0.000 2.012 66 L HA -0.228 4.322 4.340 0.351 0.000 0.210 66 L C 2.459 179.082 176.870 -0.412 0.000 1.073 66 L CA 1.782 56.411 54.840 -0.351 0.000 0.748 66 L CB -0.571 41.252 42.059 -0.393 0.000 0.891 66 L HN 0.204 nan 8.230 nan 0.000 0.431 67 Q N -1.581 117.838 119.800 -0.635 0.000 2.096 67 Q HA -0.302 4.249 4.340 0.351 0.000 0.204 67 Q C 2.382 178.238 176.000 -0.240 0.000 0.982 67 Q CA 1.945 57.421 55.803 -0.544 0.000 0.850 67 Q CB -0.410 27.929 28.738 -0.666 0.000 0.901 67 Q HN 0.707 nan 8.270 nan 0.000 0.422 68 H N 0.061 118.988 119.070 -0.238 0.000 2.352 68 H HA -0.174 4.594 4.556 0.353 0.000 0.299 68 H C 2.081 177.351 175.328 -0.097 0.000 1.097 68 H CA 1.747 57.721 56.048 -0.125 0.000 1.311 68 H CB -0.154 29.547 29.762 -0.102 0.000 1.377 68 H HN 0.407 nan 8.280 nan 0.000 0.504 69 M N -0.069 119.397 119.600 -0.224 0.000 2.108 69 M HA -0.213 4.478 4.480 0.351 0.000 0.261 69 M C 1.660 177.793 176.300 -0.279 0.000 1.066 69 M CA 1.741 56.848 55.300 -0.321 0.000 1.107 69 M CB -0.268 32.077 32.600 -0.425 0.000 1.356 69 M HN 0.151 nan 8.290 nan 0.000 0.406 70 F N 0.621 120.507 119.950 -0.106 0.000 2.259 70 F HA -0.117 4.619 4.527 0.348 0.000 0.298 70 F C 2.507 178.482 175.800 0.293 0.000 1.088 70 F CA 1.224 59.275 58.000 0.085 0.000 1.358 70 F CB -0.729 38.200 39.000 -0.119 0.000 1.040 70 F HN 0.253 nan 8.300 nan 0.000 0.505 71 Q N -0.253 119.694 119.800 0.245 0.000 2.084 71 Q HA -0.159 4.391 4.340 0.351 0.000 0.202 71 Q C 2.385 178.473 176.000 0.146 0.000 0.978 71 Q CA 1.775 57.757 55.803 0.297 0.000 0.844 71 Q CB -0.413 28.385 28.738 0.099 0.000 0.898 71 Q HN 0.239 nan 8.270 nan 0.000 0.426 72 V N 0.159 120.044 119.914 -0.049 0.000 2.343 72 V HA -0.276 4.054 4.120 0.351 0.000 0.247 72 V C 1.923 178.062 176.094 0.076 0.000 1.051 72 V CA 1.941 64.211 62.300 -0.050 0.000 1.036 72 V CB -0.707 31.015 31.823 -0.168 0.000 0.654 72 V HN 0.435 nan 8.190 nan 0.000 0.451 73 Y N 1.574 121.902 120.300 0.048 0.000 2.128 73 Y HA -0.283 4.481 4.550 0.358 0.000 0.284 73 Y C 2.753 178.777 175.900 0.205 0.000 1.154 73 Y CA 2.333 60.512 58.100 0.132 0.000 1.149 73 Y CB -0.346 38.203 38.460 0.148 0.000 0.976 73 Y HN 0.093 nan 8.280 nan 0.000 0.505 74 R N -0.062 120.450 120.500 0.020 0.000 2.073 74 R HA -0.142 4.409 4.340 0.351 0.000 0.234 74 R C 2.039 178.270 176.300 -0.116 0.000 1.134 74 R CA 2.038 58.038 56.100 -0.167 0.000 0.952 74 R CB -0.597 29.623 30.300 -0.133 0.000 0.850 74 R HN 0.371 nan 8.270 nan 0.000 0.433 75 V N 0.361 120.250 119.914 -0.041 0.000 2.343 75 V HA -0.226 4.104 4.120 0.351 0.000 0.247 75 V C 2.278 178.353 176.094 -0.031 0.000 1.051 75 V CA 2.133 64.414 62.300 -0.032 0.000 1.036 75 V CB -0.344 31.473 31.823 -0.010 0.000 0.654 75 V HN 0.385 nan 8.190 nan 0.000 0.451 76 S N -0.375 115.305 115.700 -0.032 0.000 2.368 76 S HA -0.181 4.500 4.470 0.351 0.000 0.225 76 S C 1.769 176.343 174.600 -0.044 0.000 1.030 76 S CA 1.826 60.014 58.200 -0.020 0.000 0.999 76 S CB -0.477 62.739 63.200 0.027 0.000 0.844 76 S HN 0.610 nan 8.310 nan 0.000 0.459 77 F N 2.625 122.416 119.950 -0.265 0.000 2.069 77 F HA -0.211 4.512 4.527 0.327 0.000 0.298 77 F C 2.442 178.208 175.800 -0.057 0.000 1.113 77 F CA 1.845 59.702 58.000 -0.239 0.000 1.214 77 F CB -0.935 37.737 39.000 -0.545 0.000 0.978 77 F HN 0.109 nan 8.300 nan 0.000 0.474 78 T N 0.862 115.420 114.554 0.005 0.000 2.684 78 T HA -0.248 4.312 4.350 0.351 0.000 0.267 78 T C 2.099 176.789 174.700 -0.016 0.000 1.036 78 T CA 1.695 63.829 62.100 0.056 0.000 1.148 78 T CB -0.440 68.474 68.868 0.078 0.000 0.863 78 T HN 0.292 nan 8.240 nan 0.000 0.436 79 R N 0.867 121.338 120.500 -0.047 0.000 2.081 79 R HA -0.137 4.414 4.340 0.351 0.000 0.235 79 R C 1.850 178.087 176.300 -0.104 0.000 1.131 79 R CA 1.700 57.772 56.100 -0.048 0.000 0.960 79 R CB -0.297 29.982 30.300 -0.034 0.000 0.856 79 R HN 0.267 nan 8.270 nan 0.000 0.436 80 D N 0.714 121.018 120.400 -0.161 0.000 2.092 80 D HA -0.170 4.681 4.640 0.351 0.000 0.193 80 D C 1.932 178.067 176.300 -0.275 0.000 0.994 80 D CA 1.197 55.078 54.000 -0.197 0.000 0.828 80 D CB -0.127 40.543 40.800 -0.217 0.000 0.963 80 D HN 0.206 nan 8.370 nan 0.000 0.450 81 I N 0.751 121.058 120.570 -0.437 0.000 2.252 81 I HA -0.201 4.179 4.170 0.351 0.000 0.245 81 I C 2.299 178.184 176.117 -0.387 0.000 1.102 81 I CA 1.132 62.107 61.300 -0.541 0.000 1.385 81 I CB -1.085 36.325 38.000 -0.984 0.000 1.064 81 I HN 0.101 nan 8.210 nan 0.000 0.414 82 Q N 0.405 120.081 119.800 -0.208 0.000 2.170 82 Q HA -0.192 4.358 4.340 0.351 0.000 0.203 82 Q C 2.108 178.067 176.000 -0.069 0.000 0.976 82 Q CA 1.324 57.105 55.803 -0.037 0.000 0.858 82 Q CB -0.016 28.778 28.738 0.094 0.000 0.907 82 Q HN 0.540 nan 8.270 nan 0.000 0.433 83 E N 0.159 120.302 120.200 -0.096 0.000 2.106 83 E HA -0.176 4.384 4.350 0.351 0.000 0.192 83 E C 1.869 178.401 176.600 -0.114 0.000 0.984 83 E CA 0.623 56.972 56.400 -0.084 0.000 0.806 83 E CB -0.016 29.639 29.700 -0.076 0.000 0.750 83 E HN 0.185 nan 8.360 nan 0.000 0.458 84 L N 0.689 121.819 121.223 -0.156 0.000 2.046 84 L HA -0.150 4.401 4.340 0.351 0.000 0.208 84 L C 2.177 178.921 176.870 -0.210 0.000 1.077 84 L CA 1.331 56.072 54.840 -0.164 0.000 0.747 84 L CB -0.235 41.721 42.059 -0.172 0.000 0.896 84 L HN -0.066 nan 8.230 nan 0.000 0.432 85 V N -0.214 119.541 119.914 -0.264 0.000 2.407 85 V HA -0.294 4.037 4.120 0.351 0.000 0.248 85 V C 2.586 178.535 176.094 -0.241 0.000 1.055 85 V CA 1.947 64.043 62.300 -0.341 0.000 1.049 85 V CB -0.733 30.789 31.823 -0.501 0.000 0.662 85 V HN 0.461 nan 8.190 nan 0.000 0.455 86 K N -0.391 119.922 120.400 -0.145 0.000 2.032 86 K HA -0.223 4.307 4.320 0.351 0.000 0.209 86 K C 2.211 178.750 176.600 -0.101 0.000 1.048 86 K CA 2.081 58.314 56.287 -0.089 0.000 0.927 86 K CB -0.293 32.179 32.500 -0.047 0.000 0.712 86 K HN 0.430 nan 8.250 nan 0.000 0.441 87 M N 0.143 119.677 119.600 -0.109 0.000 2.229 87 M HA -0.106 4.584 4.480 0.351 0.000 0.264 87 M C 1.694 177.924 176.300 -0.117 0.000 1.063 87 M CA 1.359 56.602 55.300 -0.095 0.000 1.114 87 M CB 0.204 32.756 32.600 -0.080 0.000 1.387 87 M HN 0.064 nan 8.290 nan 0.000 0.420 88 M N -0.236 119.260 119.600 -0.173 0.000 2.541 88 M HA 0.096 4.786 4.480 0.351 0.000 0.252 88 M C 1.067 177.241 176.300 -0.210 0.000 1.125 88 M CA 0.228 55.396 55.300 -0.219 0.000 1.091 88 M CB -0.853 31.531 32.600 -0.361 0.000 1.420 88 M HN 0.244 nan 8.290 nan 0.000 0.486 89 S N 3.379 118.971 115.700 -0.181 0.000 2.563 89 S HA 0.050 4.730 4.470 0.351 0.000 0.294 89 S C -1.648 172.884 174.600 -0.113 0.000 1.279 89 S CA -0.627 57.483 58.200 -0.151 0.000 1.069 89 S CB 0.344 63.478 63.200 -0.109 0.000 0.828 89 S HN 0.217 nan 8.310 nan 0.000 0.497 90 P HA 0.353 nan 4.420 nan 0.000 0.263 90 P C 0.036 177.251 177.300 -0.140 0.000 1.821 90 P CA -0.434 62.598 63.100 -0.112 0.000 1.186 90 P CB 0.261 31.920 31.700 -0.069 0.000 1.623 91 K N 0.101 120.388 120.400 -0.189 0.000 2.103 91 K HA 0.022 4.552 4.320 0.351 0.000 0.204 91 K C 0.499 176.925 176.600 -0.290 0.000 1.052 91 K CA 0.828 56.981 56.287 -0.223 0.000 0.945 91 K CB 0.252 32.599 32.500 -0.255 0.000 0.722 91 K HN 0.170 nan 8.250 nan 0.000 0.443 92 E N 1.989 121.967 120.200 -0.371 0.000 2.149 92 E HA 0.149 4.710 4.350 0.351 0.000 0.255 92 E C -1.389 175.049 176.600 -0.270 0.000 0.888 92 E CA -0.273 55.913 56.400 -0.357 0.000 0.742 92 E CB 1.254 30.601 29.700 -0.587 0.000 1.164 92 E HN 0.098 nan 8.360 nan 0.000 0.422 93 D N 0.739 121.049 120.400 -0.150 0.000 2.357 93 D HA 0.102 4.952 4.640 0.351 0.000 0.242 93 D C -0.314 175.942 176.300 -0.073 0.000 1.153 93 D CA 0.154 54.095 54.000 -0.098 0.000 0.918 93 D CB 0.671 41.458 40.800 -0.023 0.000 1.181 93 D HN 0.253 nan 8.370 nan 0.000 0.435 94 Y N 0.707 121.019 120.300 0.020 0.000 2.298 94 Y HA 0.276 5.060 4.550 0.390 0.000 0.329 94 Y C -1.295 174.628 175.900 0.039 0.000 1.293 94 Y CA -1.672 56.463 58.100 0.058 0.000 1.388 94 Y CB 0.510 39.017 38.460 0.077 0.000 1.309 94 Y HN 0.330 nan 8.280 nan 0.000 0.544 95 P HA 0.262 nan 4.420 nan 0.000 0.274 95 P C -1.004 176.462 177.300 0.276 0.000 1.231 95 P CA 0.147 63.418 63.100 0.286 0.000 0.790 95 P CB 1.301 33.088 31.700 0.145 0.000 0.951 96 I N 0.810 121.621 120.570 0.401 0.000 2.533 96 I HA 0.274 4.655 4.170 0.351 0.000 0.290 96 I C -0.164 176.188 176.117 0.392 0.000 1.056 96 I CA -0.783 60.719 61.300 0.336 0.000 1.057 96 I CB 2.482 40.729 38.000 0.411 0.000 1.240 96 I HN 0.314 nan 8.210 nan 0.000 0.423 97 E N 6.981 127.314 120.200 0.222 0.000 2.187 97 E HA 0.649 5.209 4.350 0.351 0.000 0.268 97 E C -1.590 175.207 176.600 0.328 0.000 0.896 97 E CA -0.346 56.218 56.400 0.272 0.000 0.766 97 E CB 1.549 31.339 29.700 0.150 0.000 1.142 97 E HN 0.423 nan 8.360 nan 0.000 0.408 98 I N 3.759 124.597 120.570 0.447 0.000 2.498 98 I HA 0.337 4.717 4.170 0.351 0.000 0.290 98 I C -0.427 175.907 176.117 0.361 0.000 1.032 98 I CA -0.776 60.813 61.300 0.482 0.000 1.073 98 I CB 1.955 40.355 38.000 0.667 0.000 1.251 98 I HN 0.446 nan 8.210 nan 0.000 0.426 99 Q N 5.759 125.744 119.800 0.309 0.000 2.365 99 Q HA 0.741 5.291 4.340 0.351 0.000 0.269 99 Q C -1.586 174.565 176.000 0.252 0.000 1.061 99 Q CA -0.866 55.080 55.803 0.238 0.000 0.816 99 Q CB 3.206 32.066 28.738 0.203 0.000 1.325 99 Q HN 0.410 nan 8.270 nan 0.000 0.446 100 L N 0.885 122.230 121.223 0.203 0.000 2.386 100 L HA 0.574 5.125 4.340 0.351 0.000 0.271 100 L C -0.664 176.330 176.870 0.206 0.000 0.993 100 L CA -0.317 54.661 54.840 0.231 0.000 0.819 100 L CB 2.322 44.501 42.059 0.200 0.000 1.294 100 L HN 0.480 nan 8.230 nan 0.000 0.414 101 S N 1.978 117.831 115.700 0.255 0.000 2.659 101 S HA 0.937 5.617 4.470 0.351 0.000 0.312 101 S C -0.961 173.840 174.600 0.336 0.000 1.114 101 S CA -0.192 58.164 58.200 0.260 0.000 1.063 101 S CB 1.038 64.368 63.200 0.215 0.000 0.996 101 S HN 0.827 nan 8.310 nan 0.000 0.478 102 A N 3.298 126.232 122.820 0.189 0.000 2.475 102 A HA 1.034 5.565 4.320 0.351 0.000 0.301 102 A C 0.281 177.587 177.584 -0.463 0.000 1.059 102 A CA -0.171 51.801 52.037 -0.109 0.000 0.710 102 A CB 1.284 20.261 19.000 -0.040 0.000 1.288 102 A HN 1.780 nan 8.150 nan 0.000 0.408 103 G N -1.044 107.110 108.800 -1.076 0.000 2.398 103 G HA2 0.564 4.734 3.960 0.351 0.000 0.251 103 G HA3 0.564 4.734 3.960 0.351 0.000 0.251 103 G C -0.672 173.758 174.900 -0.783 0.000 1.277 103 G CA 0.441 45.132 45.100 -0.682 0.000 0.927 103 G HN 2.489 nan 8.290 nan 0.000 0.477 104 c N -1.555 116.984 118.600 -0.101 0.000 3.082 104 c HA 0.842 5.622 4.570 0.351 0.000 0.324 104 c C -0.644 173.611 174.090 0.274 0.000 1.210 104 c CA -0.914 55.466 56.329 0.085 0.000 1.366 104 c CB 1.280 43.825 42.510 0.059 0.000 1.756 104 c HN 1.033 nan 8.230 nan 0.000 0.485 105 E N 2.216 122.544 120.200 0.213 0.000 2.200 105 E HA 0.477 5.037 4.350 0.351 0.000 0.283 105 E C -0.580 175.845 176.600 -0.292 0.000 1.015 105 E CA -0.400 55.970 56.400 -0.050 0.000 0.819 105 E CB 0.735 30.323 29.700 -0.186 0.000 1.081 105 E HN 0.641 nan 8.360 nan 0.000 0.397 106 M N 4.593 124.071 119.600 -0.204 0.000 2.080 106 M HA 0.269 4.959 4.480 0.351 0.000 0.350 106 M C -1.064 175.094 176.300 -0.237 0.000 1.173 106 M CA -0.337 54.872 55.300 -0.153 0.000 1.052 106 M CB -0.183 32.428 32.600 0.017 0.000 1.577 106 M HN 0.396 nan 8.290 nan 0.000 0.455 107 Y N 2.427 122.789 120.300 0.102 0.000 2.631 107 Y HA 0.629 5.389 4.550 0.351 0.000 0.328 107 Y C -1.729 174.208 175.900 0.063 0.000 1.118 107 Y CA -2.322 55.824 58.100 0.077 0.000 1.206 107 Y CB -0.465 38.031 38.460 0.061 0.000 1.337 107 Y HN 0.512 nan 8.280 nan 0.000 0.515 108 P HA -0.048 nan 4.420 nan 0.000 0.271 108 P C 0.656 178.021 177.300 0.109 0.000 1.197 108 P CA 1.396 64.575 63.100 0.132 0.000 0.777 108 P CB 0.135 31.894 31.700 0.098 0.000 0.827 109 G N 2.401 111.243 108.800 0.071 0.000 2.574 109 G HA2 -0.293 3.877 3.960 0.351 0.000 0.286 109 G HA3 -0.293 3.877 3.960 0.351 0.000 0.286 109 G C 0.192 175.126 174.900 0.057 0.000 1.212 109 G CA 0.365 45.497 45.100 0.053 0.000 0.979 109 G HN 0.633 nan 8.290 nan 0.000 0.557 110 N N 1.897 120.630 118.700 0.054 0.000 2.535 110 N HA 0.589 5.539 4.740 0.351 0.000 0.294 110 N C 0.332 175.886 175.510 0.074 0.000 1.408 110 N CA 0.656 53.736 53.050 0.050 0.000 0.927 110 N CB 0.646 39.150 38.487 0.029 0.000 1.276 110 N HN 0.945 nan 8.380 nan 0.000 0.505 111 A N 0.355 123.247 122.820 0.121 0.000 2.306 111 A HA 0.818 5.348 4.320 0.351 0.000 0.330 111 A C 0.201 177.924 177.584 0.232 0.000 1.146 111 A CA -0.393 51.746 52.037 0.170 0.000 0.827 111 A CB 0.815 19.928 19.000 0.188 0.000 1.178 111 A HN 0.222 nan 8.150 nan 0.000 0.490 112 S N 0.254 116.097 115.700 0.238 0.000 2.547 112 S HA 0.625 5.306 4.470 0.351 0.000 0.270 112 S C -1.141 173.618 174.600 0.266 0.000 1.150 112 S CA -0.616 57.708 58.200 0.208 0.000 0.850 112 S CB 1.479 64.732 63.200 0.089 0.000 1.118 112 S HN 1.023 nan 8.310 nan 0.000 0.461 113 E N 0.957 121.332 120.200 0.291 0.000 2.248 113 E HA 0.727 5.287 4.350 0.351 0.000 0.267 113 E C -1.014 175.748 176.600 0.271 0.000 0.877 113 E CA -0.565 56.017 56.400 0.302 0.000 0.759 113 E CB 2.085 32.038 29.700 0.422 0.000 1.182 113 E HN 0.649 nan 8.360 nan 0.000 0.418 114 S N 2.408 118.240 115.700 0.221 0.000 2.704 114 S HA 0.794 5.475 4.470 0.351 0.000 0.305 114 S C -1.155 173.612 174.600 0.278 0.000 1.107 114 S CA -0.636 57.633 58.200 0.116 0.000 0.993 114 S CB 0.610 63.808 63.200 -0.004 0.000 1.110 114 S HN 0.485 nan 8.310 nan 0.000 0.534 115 F N -0.574 119.465 119.950 0.149 0.000 2.693 115 F HA 0.769 5.505 4.527 0.348 0.000 0.309 115 F C -1.621 174.251 175.800 0.120 0.000 1.129 115 F CA -1.208 56.883 58.000 0.151 0.000 0.948 115 F CB 1.192 40.153 39.000 -0.065 0.000 1.315 115 F HN 0.462 nan 8.300 nan 0.000 0.447 116 L N 3.060 124.540 121.223 0.429 0.000 2.620 116 L HA 0.474 5.024 4.340 0.351 0.000 0.261 116 L C -1.754 175.535 176.870 0.698 0.000 0.978 116 L CA -0.074 55.005 54.840 0.398 0.000 0.897 116 L CB 1.229 43.429 42.059 0.234 0.000 1.207 116 L HN 0.934 nan 8.230 nan 0.000 0.425 117 H N 3.200 122.525 119.070 0.425 0.000 2.524 117 H HA 0.665 5.430 4.556 0.349 0.000 0.353 117 H C -1.071 174.504 175.328 0.411 0.000 1.136 117 H CA -1.116 55.185 56.048 0.423 0.000 1.193 117 H CB 2.900 32.734 29.762 0.119 0.000 1.558 117 H HN 0.220 nan 8.280 nan 0.000 0.515 118 V N 1.990 122.264 119.914 0.600 0.000 2.531 118 V HA 0.498 4.829 4.120 0.351 0.000 0.301 118 V C -0.324 176.041 176.094 0.452 0.000 1.034 118 V CA -0.702 61.881 62.300 0.472 0.000 0.865 118 V CB 1.415 33.501 31.823 0.438 0.000 0.995 118 V HN 0.894 nan 8.190 nan 0.000 0.424 119 A N 4.464 127.517 122.820 0.389 0.000 2.325 119 A HA 0.931 5.461 4.320 0.351 0.000 0.333 119 A C -1.320 176.496 177.584 0.388 0.000 1.155 119 A CA -0.447 51.805 52.037 0.358 0.000 0.814 119 A CB 1.310 20.481 19.000 0.285 0.000 1.206 119 A HN 0.855 nan 8.150 nan 0.000 0.482 120 F N 1.504 121.566 119.950 0.187 0.000 2.507 120 F HA 0.430 5.158 4.527 0.336 0.000 0.328 120 F C 0.291 176.194 175.800 0.171 0.000 1.136 120 F CA -0.580 57.533 58.000 0.188 0.000 0.930 120 F CB 1.587 40.684 39.000 0.161 0.000 1.166 120 F HN 0.707 nan 8.300 nan 0.000 0.436 121 Q N 4.245 123.794 119.800 -0.418 0.000 2.457 121 Q HA -0.211 4.339 4.340 0.351 0.000 0.283 121 Q C 1.058 177.010 176.000 -0.081 0.000 1.234 121 Q CA 1.372 56.975 55.803 -0.333 0.000 0.877 121 Q CB -2.075 26.340 28.738 -0.540 0.000 1.250 121 Q HN 1.662 nan 8.270 nan 0.000 0.481 122 G N -0.643 108.172 108.800 0.024 0.000 2.143 122 G HA2 -0.344 3.826 3.960 0.351 0.000 0.249 122 G HA3 -0.344 3.826 3.960 0.351 0.000 0.249 122 G C -0.022 174.939 174.900 0.102 0.000 0.981 122 G CA 0.644 45.787 45.100 0.071 0.000 0.665 122 G HN 0.416 nan 8.290 nan 0.000 0.528 123 K N -0.401 120.081 120.400 0.137 0.000 2.443 123 K HA 0.578 5.108 4.320 0.351 0.000 0.252 123 K C -0.139 176.609 176.600 0.246 0.000 0.933 123 K CA -1.243 55.144 56.287 0.166 0.000 0.792 123 K CB 0.928 33.508 32.500 0.134 0.000 1.185 123 K HN 0.182 nan 8.250 nan 0.000 0.425 124 Y N 4.828 125.180 120.300 0.088 0.000 2.632 124 Y HA 0.084 4.843 4.550 0.347 0.000 0.329 124 Y C 0.482 176.414 175.900 0.054 0.000 1.174 124 Y CA 0.476 58.623 58.100 0.077 0.000 1.469 124 Y CB 0.556 39.035 38.460 0.031 0.000 1.242 124 Y HN 0.394 nan 8.280 nan 0.000 0.540 125 V N 3.485 123.379 119.914 -0.034 0.000 3.431 125 V HA 0.402 4.732 4.120 0.351 0.000 0.255 125 V C -0.201 175.723 176.094 -0.284 0.000 1.403 125 V CA 0.185 62.373 62.300 -0.187 0.000 1.101 125 V CB 0.178 31.972 31.823 -0.049 0.000 0.891 125 V HN 0.392 nan 8.190 nan 0.000 0.446 126 V N 2.127 121.955 119.914 -0.143 0.000 2.888 126 V HA 0.707 5.037 4.120 0.351 0.000 0.309 126 V C -0.645 175.583 176.094 0.223 0.000 1.114 126 V CA -0.618 61.700 62.300 0.030 0.000 0.940 126 V CB 2.418 34.340 31.823 0.164 0.000 1.021 126 V HN 0.839 nan 8.190 nan 0.000 0.426 127 R N 2.589 123.242 120.500 0.254 0.000 2.888 127 R HA 0.738 5.288 4.340 0.351 0.000 0.264 127 R C -1.698 174.847 176.300 0.410 0.000 1.045 127 R CA -0.717 55.636 56.100 0.422 0.000 0.962 127 R CB 2.030 32.524 30.300 0.322 0.000 1.210 127 R HN 0.476 nan 8.270 nan 0.000 0.479 128 F N 1.734 121.804 119.950 0.199 0.000 2.420 128 F HA 0.539 5.276 4.527 0.349 0.000 0.342 128 F C -1.144 174.773 175.800 0.196 0.000 1.113 128 F CA -0.218 57.700 58.000 -0.136 0.000 1.059 128 F CB 1.428 40.012 39.000 -0.693 0.000 1.128 128 F HN 0.538 nan 8.300 nan 0.000 0.475 129 W N 7.995 128.967 121.300 -0.546 0.000 3.405 129 W HA 0.416 5.286 4.660 0.349 0.000 0.329 129 W C 0.043 176.371 176.519 -0.318 0.000 1.142 129 W CA -0.088 57.134 57.345 -0.205 0.000 1.235 129 W CB 1.652 31.073 29.460 -0.065 0.000 1.341 129 W HN 0.995 nan 8.180 nan 0.000 0.481 130 G N 2.713 111.123 108.800 -0.650 0.000 2.889 130 G HA2 -0.380 3.791 3.960 0.351 0.000 0.308 130 G HA3 -0.380 3.791 3.960 0.351 0.000 0.308 130 G C 0.559 175.311 174.900 -0.247 0.000 1.248 130 G CA 1.781 46.600 45.100 -0.467 0.000 0.982 130 G HN 1.227 nan 8.290 nan 0.000 0.571 131 T N -1.899 112.483 114.554 -0.287 0.000 3.170 131 T HA 0.653 5.213 4.350 0.351 0.000 0.288 131 T C 0.321 174.815 174.700 -0.344 0.000 0.992 131 T CA 1.282 63.298 62.100 -0.140 0.000 0.909 131 T CB 0.055 68.905 68.868 -0.030 0.000 1.133 131 T HN 2.138 nan 8.240 nan 0.000 0.530 132 S N -0.563 114.620 115.700 -0.862 0.000 2.596 132 S HA 0.688 5.369 4.470 0.351 0.000 0.270 132 S C -1.632 172.414 174.600 -0.924 0.000 1.155 132 S CA -1.284 56.523 58.200 -0.655 0.000 0.827 132 S CB 0.468 63.574 63.200 -0.156 0.000 1.130 132 S HN 0.392 nan 8.310 nan 0.000 0.467 133 W N 1.426 122.572 121.300 -0.256 0.000 2.238 133 W HA 0.547 5.421 4.660 0.356 0.000 0.321 133 W C 0.639 177.129 176.519 -0.048 0.000 1.293 133 W CA -0.023 57.300 57.345 -0.037 0.000 1.204 133 W CB 0.588 30.131 29.460 0.137 0.000 1.167 133 W HN 0.787 nan 8.180 nan 0.000 0.553 134 Q N 2.886 122.808 119.800 0.203 0.000 2.290 134 Q HA 0.259 4.810 4.340 0.351 0.000 0.269 134 Q C -0.170 175.844 176.000 0.022 0.000 1.016 134 Q CA -0.534 55.312 55.803 0.071 0.000 0.754 134 Q CB 1.469 30.223 28.738 0.028 0.000 1.247 134 Q HN 0.583 nan 8.270 nan 0.000 0.451 135 T N -0.118 114.413 114.554 -0.039 0.000 2.903 135 T HA 0.312 4.873 4.350 0.351 0.000 0.314 135 T C 0.705 175.300 174.700 -0.176 0.000 1.078 135 T CA -0.397 61.629 62.100 -0.125 0.000 1.114 135 T CB 0.805 69.578 68.868 -0.158 0.000 0.987 135 T HN 0.476 nan 8.240 nan 0.000 0.548 136 V N -0.847 118.897 119.914 -0.283 0.000 2.716 136 V HA 0.647 4.978 4.120 0.351 0.000 0.304 136 V C -2.708 173.253 176.094 -0.223 0.000 1.053 136 V CA -2.808 59.297 62.300 -0.324 0.000 0.984 136 V CB 0.422 31.871 31.823 -0.623 0.000 1.021 136 V HN 0.755 nan 8.190 nan 0.000 0.467 137 P HA 0.403 nan 4.420 nan 0.000 0.268 137 P C 0.866 178.103 177.300 -0.105 0.000 1.204 137 P CA 1.405 64.437 63.100 -0.114 0.000 0.768 137 P CB 0.884 32.534 31.700 -0.084 0.000 0.842 138 G N 1.336 110.084 108.800 -0.086 0.000 2.213 138 G HA2 -0.120 4.050 3.960 0.351 0.000 0.226 138 G HA3 -0.120 4.050 3.960 0.351 0.000 0.226 138 G C 0.400 175.255 174.900 -0.076 0.000 0.992 138 G CA -0.023 45.039 45.100 -0.063 0.000 0.632 138 G HN 0.847 nan 8.290 nan 0.000 0.511 139 A N 1.032 123.777 122.820 -0.125 0.000 2.386 139 A HA 0.680 5.210 4.320 0.351 0.000 0.248 139 A C -1.426 176.051 177.584 -0.178 0.000 1.082 139 A CA -0.516 51.427 52.037 -0.156 0.000 0.789 139 A CB -0.014 18.850 19.000 -0.226 0.000 1.025 139 A HN 0.204 nan 8.150 nan 0.000 0.490 140 P HA 0.095 nan 4.420 nan 0.000 0.268 140 P C 0.836 177.916 177.300 -0.366 0.000 1.205 140 P CA 0.277 63.242 63.100 -0.225 0.000 0.771 140 P CB 0.786 32.307 31.700 -0.297 0.000 0.858 141 S N 1.891 117.493 115.700 -0.163 0.000 2.481 141 S HA -0.100 4.580 4.470 0.351 0.000 0.231 141 S C 1.541 176.071 174.600 -0.117 0.000 0.996 141 S CA 0.033 58.157 58.200 -0.126 0.000 0.942 141 S CB -0.952 62.230 63.200 -0.030 0.000 0.768 141 S HN 0.711 nan 8.310 nan 0.000 0.520 142 W N 1.402 122.661 121.300 -0.068 0.000 2.525 142 W HA 0.158 5.025 4.660 0.344 0.000 0.259 142 W C 0.949 177.397 176.519 -0.117 0.000 1.253 142 W CA -0.138 57.154 57.345 -0.089 0.000 1.262 142 W CB -0.804 28.596 29.460 -0.100 0.000 1.122 142 W HN 0.284 nan 8.180 nan 0.000 0.607 143 L N 1.049 121.830 121.223 -0.738 0.000 2.395 143 L HA -0.096 4.455 4.340 0.351 0.000 0.218 143 L C 2.133 178.832 176.870 -0.285 0.000 1.130 143 L CA 0.845 55.286 54.840 -0.665 0.000 0.826 143 L CB -0.596 40.955 42.059 -0.848 0.000 0.941 143 L HN -0.222 nan 8.230 nan 0.000 0.451 144 D N 0.223 120.505 120.400 -0.197 0.000 2.104 144 D HA -0.209 4.641 4.640 0.351 0.000 0.194 144 D C 2.029 178.291 176.300 -0.063 0.000 0.994 144 D CA 1.151 55.085 54.000 -0.109 0.000 0.830 144 D CB -0.076 40.679 40.800 -0.075 0.000 0.959 144 D HN 0.116 nan 8.370 nan 0.000 0.452 145 L N 1.140 122.341 121.223 -0.037 0.000 2.005 145 L HA -0.050 4.501 4.340 0.351 0.000 0.207 145 L C -1.042 175.813 176.870 -0.024 0.000 1.072 145 L CA 1.862 56.694 54.840 -0.015 0.000 0.744 145 L CB -1.594 40.469 42.059 0.007 0.000 0.895 145 L HN 0.000 nan 8.230 nan 0.000 0.433 146 P HA -0.145 nan 4.420 nan 0.000 0.220 146 P C 1.999 179.248 177.300 -0.085 0.000 1.148 146 P CA 1.279 64.346 63.100 -0.055 0.000 0.803 146 P CB -0.092 31.576 31.700 -0.052 0.000 0.782 147 I N 0.143 120.661 120.570 -0.088 0.000 2.353 147 I HA -0.132 4.248 4.170 0.351 0.000 0.248 147 I C 2.361 178.477 176.117 -0.002 0.000 1.119 147 I CA 1.176 62.435 61.300 -0.067 0.000 1.417 147 I CB -1.220 36.756 38.000 -0.041 0.000 1.078 147 I HN 0.027 nan 8.210 nan 0.000 0.421 148 K N 1.559 121.958 120.400 -0.002 0.000 2.032 148 K HA -0.143 4.387 4.320 0.351 0.000 0.209 148 K C 2.065 178.680 176.600 0.025 0.000 1.048 148 K CA 1.412 57.712 56.287 0.021 0.000 0.927 148 K CB -0.286 32.219 32.500 0.009 0.000 0.712 148 K HN 0.148 nan 8.250 nan 0.000 0.441 149 V N 1.951 121.866 119.914 0.002 0.000 2.343 149 V HA -0.254 4.077 4.120 0.351 0.000 0.247 149 V C 2.539 178.640 176.094 0.011 0.000 1.051 149 V CA 1.621 63.922 62.300 0.003 0.000 1.036 149 V CB -0.521 31.293 31.823 -0.015 0.000 0.654 149 V HN 0.303 nan 8.190 nan 0.000 0.451 150 L N 0.736 121.945 121.223 -0.022 0.000 2.083 150 L HA -0.115 4.435 4.340 0.351 0.000 0.209 150 L C 2.105 179.052 176.870 0.129 0.000 1.083 150 L CA 1.892 56.712 54.840 -0.033 0.000 0.752 150 L CB -0.908 40.997 42.059 -0.257 0.000 0.899 150 L HN 0.281 nan 8.230 nan 0.000 0.433 151 N N 0.104 118.909 118.700 0.176 0.000 2.364 151 N HA -0.072 4.879 4.740 0.351 0.000 0.183 151 N C 1.681 177.293 175.510 0.169 0.000 1.022 151 N CA 1.142 54.343 53.050 0.252 0.000 0.883 151 N CB -0.195 38.410 38.487 0.197 0.000 0.965 151 N HN 0.552 nan 8.380 nan 0.000 0.438 152 A N -0.012 122.875 122.820 0.113 0.000 2.167 152 A HA -0.064 4.466 4.320 0.351 0.000 0.214 152 A C 0.791 178.430 177.584 0.091 0.000 1.151 152 A CA 0.273 52.360 52.037 0.084 0.000 0.735 152 A CB -0.046 18.986 19.000 0.054 0.000 0.802 152 A HN 0.057 nan 8.150 nan 0.000 0.467 153 D N 0.285 120.755 120.400 0.117 0.000 2.435 153 D HA 0.185 5.036 4.640 0.351 0.000 0.230 153 D C 0.965 177.347 176.300 0.138 0.000 1.215 153 D CA 0.036 54.104 54.000 0.114 0.000 0.947 153 D CB 0.341 41.210 40.800 0.116 0.000 1.048 153 D HN 0.430 nan 8.370 nan 0.000 0.512 154 Q N 1.773 121.634 119.800 0.102 0.000 2.167 154 Q HA -0.048 4.503 4.340 0.351 0.000 0.202 154 Q C 1.949 178.004 176.000 0.092 0.000 0.970 154 Q CA 1.148 57.011 55.803 0.099 0.000 0.855 154 Q CB 0.172 28.951 28.738 0.068 0.000 0.911 154 Q HN 0.604 nan 8.270 nan 0.000 0.438 155 G N 0.074 108.920 108.800 0.076 0.000 2.418 155 G HA2 -0.244 3.927 3.960 0.351 0.000 0.217 155 G HA3 -0.244 3.927 3.960 0.351 0.000 0.217 155 G C 1.394 176.333 174.900 0.066 0.000 1.158 155 G CA 1.269 46.404 45.100 0.057 0.000 0.771 155 G HN 0.249 nan 8.290 nan 0.000 0.545 156 T N 0.506 115.125 114.554 0.109 0.000 2.788 156 T HA -0.118 4.443 4.350 0.351 0.000 0.268 156 T C 2.667 177.455 174.700 0.147 0.000 1.044 156 T CA 1.589 63.775 62.100 0.143 0.000 1.139 156 T CB -0.272 68.727 68.868 0.218 0.000 0.867 156 T HN 0.328 nan 8.240 nan 0.000 0.454 157 S N 0.890 116.711 115.700 0.202 0.000 2.356 157 S HA -0.087 4.593 4.470 0.351 0.000 0.223 157 S C 2.386 177.019 174.600 0.055 0.000 1.032 157 S CA 1.394 59.719 58.200 0.208 0.000 1.005 157 S CB -0.501 62.870 63.200 0.286 0.000 0.867 157 S HN 0.518 nan 8.310 nan 0.000 0.449 158 A N 0.411 123.259 122.820 0.048 0.000 1.902 158 A HA -0.042 4.488 4.320 0.351 0.000 0.217 158 A C 2.371 179.923 177.584 -0.053 0.000 1.181 158 A CA 2.202 54.242 52.037 0.004 0.000 0.623 158 A CB -1.524 17.484 19.000 0.013 0.000 0.818 158 A HN 0.589 nan 8.150 nan 0.000 0.443 159 T N -0.240 114.279 114.554 -0.058 0.000 2.708 159 T HA -0.127 4.434 4.350 0.351 0.000 0.266 159 T C 1.886 176.473 174.700 -0.188 0.000 1.037 159 T CA 1.657 63.693 62.100 -0.107 0.000 1.146 159 T CB -0.454 68.360 68.868 -0.090 0.000 0.865 159 T HN 0.157 nan 8.240 nan 0.000 0.435 160 V N 1.537 121.290 119.914 -0.267 0.000 2.343 160 V HA -0.219 4.111 4.120 0.351 0.000 0.247 160 V C 2.626 178.407 176.094 -0.523 0.000 1.051 160 V CA 1.657 63.651 62.300 -0.511 0.000 1.036 160 V CB -0.714 30.533 31.823 -0.960 0.000 0.654 160 V HN 0.513 nan 8.190 nan 0.000 0.451 161 Q N -0.802 118.768 119.800 -0.384 0.000 2.084 161 Q HA -0.256 4.295 4.340 0.351 0.000 0.202 161 Q C 2.291 178.213 176.000 -0.129 0.000 0.978 161 Q CA 2.176 57.875 55.803 -0.174 0.000 0.844 161 Q CB -0.280 28.442 28.738 -0.026 0.000 0.898 161 Q HN 0.674 nan 8.270 nan 0.000 0.426 162 M N 0.524 120.052 119.600 -0.120 0.000 2.065 162 M HA -0.221 4.470 4.480 0.351 0.000 0.259 162 M C 1.915 178.153 176.300 -0.103 0.000 1.069 162 M CA 1.599 56.843 55.300 -0.093 0.000 1.110 162 M CB -0.063 32.485 32.600 -0.086 0.000 1.328 162 M HN 0.233 nan 8.290 nan 0.000 0.405 163 L N 0.246 121.382 121.223 -0.145 0.000 2.046 163 L HA -0.234 4.317 4.340 0.351 0.000 0.208 163 L C 2.409 179.220 176.870 -0.099 0.000 1.077 163 L CA 1.202 55.966 54.840 -0.127 0.000 0.747 163 L CB -0.583 41.373 42.059 -0.171 0.000 0.896 163 L HN 0.431 nan 8.230 nan 0.000 0.432 164 L N -0.710 120.431 121.223 -0.136 0.000 2.023 164 L HA -0.141 4.409 4.340 0.351 0.000 0.205 164 L C 2.139 178.975 176.870 -0.058 0.000 1.073 164 L CA 1.081 55.858 54.840 -0.104 0.000 0.745 164 L CB -0.495 41.495 42.059 -0.116 0.000 0.900 164 L HN 0.282 nan 8.230 nan 0.000 0.435 165 N N -0.807 117.859 118.700 -0.057 0.000 2.376 165 N HA -0.090 4.861 4.740 0.351 0.000 0.177 165 N C 1.005 176.502 175.510 -0.021 0.000 1.024 165 N CA 0.937 53.967 53.050 -0.033 0.000 0.893 165 N CB 0.065 38.529 38.487 -0.037 0.000 0.980 165 N HN 0.356 nan 8.380 nan 0.000 0.439 166 D N -1.354 119.030 120.400 -0.027 0.000 3.099 166 D HA 0.097 4.947 4.640 0.351 0.000 0.291 166 D C 1.459 177.758 176.300 -0.002 0.000 1.209 166 D CA 0.741 54.732 54.000 -0.014 0.000 1.032 166 D CB -0.335 40.453 40.800 -0.019 0.000 1.324 166 D HN -0.014 nan 8.370 nan 0.000 0.440 167 T N 1.383 115.930 114.554 -0.011 0.000 2.684 167 T HA -0.181 4.379 4.350 0.351 0.000 0.267 167 T C 2.137 176.868 174.700 0.053 0.000 1.036 167 T CA 1.213 63.320 62.100 0.011 0.000 1.148 167 T CB -0.675 68.176 68.868 -0.029 0.000 0.863 167 T HN 0.202 nan 8.240 nan 0.000 0.436 168 c N 2.588 121.210 118.600 0.038 0.000 2.386 168 c HA -0.055 4.725 4.570 0.351 0.000 0.279 168 c C -0.172 173.936 174.090 0.031 0.000 1.208 168 c CA 1.160 57.528 56.329 0.065 0.000 1.747 168 c CB -1.247 41.297 42.510 0.057 0.000 2.046 168 c HN 0.420 nan 8.230 nan 0.000 0.453 169 P HA -0.076 nan 4.420 nan 0.000 0.217 169 P C 1.756 179.044 177.300 -0.020 0.000 1.150 169 P CA 1.204 64.301 63.100 -0.005 0.000 0.832 169 P CB -0.404 31.303 31.700 0.012 0.000 0.787 170 L N -0.631 120.598 121.223 0.010 0.000 1.989 170 L HA -0.150 4.400 4.340 0.351 0.000 0.211 170 L C 2.413 179.292 176.870 0.016 0.000 1.071 170 L CA 1.866 56.715 54.840 0.015 0.000 0.749 170 L CB -1.812 40.271 42.059 0.040 0.000 0.890 170 L HN -0.165 nan 8.230 nan 0.000 0.431 171 F N -0.611 119.281 119.950 -0.097 0.000 2.126 171 F HA -0.191 4.547 4.527 0.352 0.000 0.299 171 F C 2.192 177.871 175.800 -0.203 0.000 1.096 171 F CA 1.963 59.893 58.000 -0.118 0.000 1.255 171 F CB -0.655 38.272 39.000 -0.122 0.000 0.997 171 F HN -0.049 nan 8.300 nan 0.000 0.479 172 V N 0.851 120.527 119.914 -0.396 0.000 2.427 172 V HA -0.258 4.072 4.120 0.351 0.000 0.248 172 V C 2.511 178.386 176.094 -0.365 0.000 1.051 172 V CA 2.000 63.988 62.300 -0.521 0.000 1.048 172 V CB -0.742 30.861 31.823 -0.367 0.000 0.666 172 V HN 0.263 nan 8.190 nan 0.000 0.456 173 R N 0.281 120.640 120.500 -0.236 0.000 2.105 173 R HA -0.147 4.403 4.340 0.351 0.000 0.239 173 R C 2.456 178.617 176.300 -0.231 0.000 1.135 173 R CA 1.591 57.578 56.100 -0.187 0.000 0.967 173 R CB -0.787 29.447 30.300 -0.110 0.000 0.861 173 R HN 0.604 nan 8.270 nan 0.000 0.442 174 G N 0.712 109.350 108.800 -0.270 0.000 2.408 174 G HA2 -0.195 3.975 3.960 0.351 0.000 0.217 174 G HA3 -0.195 3.975 3.960 0.351 0.000 0.217 174 G C 1.427 176.121 174.900 -0.344 0.000 1.150 174 G CA 0.269 45.209 45.100 -0.267 0.000 0.776 174 G HN 0.130 nan 8.290 nan 0.000 0.542 175 L N -0.152 120.776 121.223 -0.490 0.000 2.056 175 L HA 0.037 4.587 4.340 0.351 0.000 0.207 175 L C 2.866 179.490 176.870 -0.409 0.000 1.078 175 L CA 0.540 55.154 54.840 -0.377 0.000 0.749 175 L CB -0.329 41.519 42.059 -0.352 0.000 0.901 175 L HN 0.180 nan 8.230 nan 0.000 0.433 176 L N -0.382 120.601 121.223 -0.399 0.000 2.141 176 L HA -0.216 4.334 4.340 0.351 0.000 0.209 176 L C 2.594 179.228 176.870 -0.392 0.000 1.094 176 L CA 1.205 55.781 54.840 -0.440 0.000 0.763 176 L CB -0.424 41.411 42.059 -0.373 0.000 0.908 176 L HN 0.363 nan 8.230 nan 0.000 0.437 177 E N 0.596 120.613 120.200 -0.306 0.000 2.028 177 E HA -0.226 4.334 4.350 0.351 0.000 0.191 177 E C 2.215 178.638 176.600 -0.294 0.000 0.988 177 E CA 1.237 57.485 56.400 -0.253 0.000 0.799 177 E CB -0.021 29.571 29.700 -0.180 0.000 0.755 177 E HN 0.411 nan 8.360 nan 0.000 0.447 178 A N 0.393 123.030 122.820 -0.305 0.000 1.968 178 A HA 0.018 4.548 4.320 0.351 0.000 0.217 178 A C 2.165 179.446 177.584 -0.505 0.000 1.169 178 A CA 1.328 53.210 52.037 -0.259 0.000 0.638 178 A CB -0.459 18.472 19.000 -0.114 0.000 0.812 178 A HN 0.396 nan 8.150 nan 0.000 0.446 179 G N -1.135 107.080 108.800 -0.975 0.000 3.337 179 G HA2 0.130 4.300 3.960 0.351 0.000 0.246 179 G HA3 0.130 4.300 3.960 0.351 0.000 0.246 179 G C 1.122 175.373 174.900 -1.082 0.000 1.131 179 G CA 0.465 44.359 45.100 -2.011 0.000 0.773 179 G HN 0.496 nan 8.290 nan 0.000 0.544 180 K N 1.378 121.404 120.400 -0.622 0.000 2.034 180 K HA -0.225 4.306 4.320 0.351 0.000 0.214 180 K C 2.856 179.297 176.600 -0.264 0.000 1.051 180 K CA 2.051 58.114 56.287 -0.373 0.000 0.931 180 K CB -0.115 32.236 32.500 -0.249 0.000 0.715 180 K HN 0.403 nan 8.250 nan 0.000 0.446 181 S N 0.398 115.961 115.700 -0.228 0.000 2.400 181 S HA -0.167 4.513 4.470 0.351 0.000 0.232 181 S C 1.445 175.997 174.600 -0.080 0.000 1.025 181 S CA 1.676 59.806 58.200 -0.116 0.000 0.993 181 S CB -0.249 62.908 63.200 -0.073 0.000 0.808 181 S HN 0.278 nan 8.310 nan 0.000 0.478 182 D N 1.580 121.904 120.400 -0.126 0.000 2.162 182 D HA 0.141 4.991 4.640 0.351 0.000 0.203 182 D C 1.931 178.242 176.300 0.018 0.000 0.967 182 D CA 0.790 54.794 54.000 0.007 0.000 0.840 182 D CB -0.365 40.582 40.800 0.245 0.000 0.972 182 D HN 0.397 nan 8.370 nan 0.000 0.482 183 L N 0.630 121.805 121.223 -0.081 0.000 2.141 183 L HA -0.054 4.497 4.340 0.351 0.000 0.209 183 L C 1.492 178.480 176.870 0.196 0.000 1.094 183 L CA 1.048 55.926 54.840 0.062 0.000 0.763 183 L CB -0.165 41.798 42.059 -0.160 0.000 0.908 183 L HN -0.051 nan 8.230 nan 0.000 0.437 184 E N 0.504 120.763 120.200 0.099 0.000 2.419 184 E HA 0.024 4.584 4.350 0.351 0.000 0.190 184 E C 0.114 176.816 176.600 0.169 0.000 1.040 184 E CA -0.238 56.247 56.400 0.142 0.000 0.900 184 E CB 0.225 29.961 29.700 0.060 0.000 1.054 184 E HN 0.433 nan 8.360 nan 0.000 0.462 185 K N 1.093 121.608 120.400 0.192 0.000 2.380 185 K HA 0.063 4.593 4.320 0.351 0.000 0.267 185 K C 0.035 176.820 176.600 0.309 0.000 0.990 185 K CA 0.107 56.502 56.287 0.180 0.000 0.946 185 K CB 0.668 33.215 32.500 0.079 0.000 0.937 185 K HN -0.224 nan 8.250 nan 0.000 0.491 186 Q N 1.911 121.859 119.800 0.247 0.000 2.325 186 Q HA 0.257 4.807 4.340 0.351 0.000 0.270 186 Q C -1.047 175.118 176.000 0.275 0.000 1.020 186 Q CA -0.638 55.347 55.803 0.303 0.000 0.785 186 Q CB 2.179 31.047 28.738 0.216 0.000 1.259 186 Q HN 0.634 nan 8.270 nan 0.000 0.452 187 E N 1.799 122.210 120.200 0.352 0.000 2.222 187 E HA 0.383 4.943 4.350 0.351 0.000 0.267 187 E C -0.722 176.026 176.600 0.248 0.000 0.884 187 E CA -0.643 55.911 56.400 0.257 0.000 0.764 187 E CB 2.247 32.090 29.700 0.237 0.000 1.169 187 E HN 0.276 nan 8.360 nan 0.000 0.413 188 K N 3.076 123.585 120.400 0.182 0.000 2.205 188 K HA 0.335 4.865 4.320 0.351 0.000 0.279 188 K C -2.159 174.518 176.600 0.128 0.000 1.027 188 K CA -1.640 54.736 56.287 0.149 0.000 0.932 188 K CB 0.695 33.273 32.500 0.130 0.000 1.032 188 K HN 0.214 nan 8.250 nan 0.000 0.466 189 P HA 0.086 nan 4.420 nan 0.000 0.274 189 P C -0.638 176.740 177.300 0.130 0.000 1.231 189 P CA -0.369 62.817 63.100 0.143 0.000 0.790 189 P CB 0.825 32.547 31.700 0.037 0.000 0.951 190 V N 1.220 121.244 119.914 0.183 0.000 2.715 190 V HA 0.720 5.050 4.120 0.351 0.000 0.310 190 V C 0.308 176.544 176.094 0.236 0.000 1.054 190 V CA -0.670 61.748 62.300 0.197 0.000 0.928 190 V CB 1.602 33.554 31.823 0.215 0.000 1.007 190 V HN 0.828 nan 8.190 nan 0.000 0.437 191 A N 3.380 126.320 122.820 0.200 0.000 2.384 191 A HA 1.038 5.569 4.320 0.351 0.000 0.312 191 A C -1.446 176.345 177.584 0.346 0.000 1.113 191 A CA -0.619 51.495 52.037 0.130 0.000 0.779 191 A CB 1.661 20.625 19.000 -0.059 0.000 1.307 191 A HN 1.335 nan 8.150 nan 0.000 0.436 192 W N -0.008 121.324 121.300 0.054 0.000 3.137 192 W HA 0.686 5.556 4.660 0.350 0.000 0.324 192 W C -2.361 174.288 176.519 0.218 0.000 1.253 192 W CA -0.918 56.484 57.345 0.095 0.000 1.183 192 W CB 0.743 30.245 29.460 0.070 0.000 1.424 192 W HN 0.550 nan 8.180 nan 0.000 0.566 193 L N 3.695 125.157 121.223 0.398 0.000 2.325 193 L HA 0.819 5.369 4.340 0.351 0.000 0.278 193 L C 0.307 177.497 176.870 0.534 0.000 1.023 193 L CA -0.864 54.234 54.840 0.430 0.000 0.811 193 L CB 1.764 44.104 42.059 0.468 0.000 1.249 193 L HN 0.740 nan 8.230 nan 0.000 0.431 194 S N 0.626 116.683 115.700 0.595 0.000 2.671 194 S HA 0.885 5.565 4.470 0.351 0.000 0.277 194 S C -0.760 174.147 174.600 0.513 0.000 1.165 194 S CA -0.519 58.011 58.200 0.551 0.000 0.822 194 S CB 2.128 65.646 63.200 0.530 0.000 1.150 194 S HN 0.698 nan 8.310 nan 0.000 0.479 204 R N 1.109 121.551 120.500 -0.096 0.000 2.781 204 R HA 0.546 5.096 4.340 0.351 0.000 0.269 204 R C -1.307 174.879 176.300 -0.190 0.000 1.025 204 R CA -1.079 54.941 56.100 -0.133 0.000 0.914 204 R CB 2.122 32.330 30.300 -0.153 0.000 1.236 204 R HN 0.339 nan 8.270 nan 0.000 0.465 205 Q N 1.958 121.654 119.800 -0.173 0.000 2.400 205 Q HA 0.338 4.889 4.340 0.351 0.000 0.255 205 Q C -1.107 174.738 176.000 -0.259 0.000 1.008 205 Q CA -0.612 55.072 55.803 -0.199 0.000 0.841 205 Q CB 1.165 29.839 28.738 -0.107 0.000 1.220 205 Q HN 0.538 nan 8.270 nan 0.000 0.474 206 L N 3.584 124.534 121.223 -0.456 0.000 2.326 206 L HA 0.465 5.015 4.340 0.351 0.000 0.278 206 L C -0.389 176.357 176.870 -0.205 0.000 1.092 206 L CA -0.792 53.739 54.840 -0.514 0.000 0.810 206 L CB 1.227 42.616 42.059 -1.117 0.000 1.153 206 L HN 0.290 nan 8.230 nan 0.000 0.439 207 V N 2.159 122.122 119.914 0.082 0.000 2.448 207 V HA 0.228 4.559 4.120 0.351 0.000 0.295 207 V C -0.278 175.876 176.094 0.100 0.000 1.025 207 V CA -0.615 61.714 62.300 0.047 0.000 0.859 207 V CB 1.885 33.609 31.823 -0.166 0.000 0.988 207 V HN 0.909 nan 8.190 nan 0.000 0.431 208 c N 6.572 125.176 118.600 0.007 0.000 2.255 208 c HA 0.527 5.307 4.570 0.351 0.000 0.326 208 c C 0.078 173.806 174.090 -0.604 0.000 1.258 208 c CA -0.421 55.725 56.329 -0.305 0.000 1.676 208 c CB -0.923 41.234 42.510 -0.589 0.000 2.314 208 c HN 0.904 nan 8.230 nan 0.000 0.509 209 H N 4.436 123.105 119.070 -0.669 0.000 2.489 209 H HA 0.519 5.285 4.556 0.350 0.000 0.322 209 H C -0.580 174.131 175.328 -1.028 0.000 1.091 209 H CA -0.218 55.167 56.048 -1.106 0.000 1.291 209 H CB 1.613 30.159 29.762 -2.028 0.000 1.436 209 H HN 0.489 nan 8.280 nan 0.000 0.480 210 V N 2.581 122.060 119.914 -0.725 0.000 2.525 210 V HA 0.277 4.607 4.120 0.351 0.000 0.299 210 V C -0.030 175.985 176.094 -0.132 0.000 1.034 210 V CA -0.555 61.535 62.300 -0.350 0.000 0.863 210 V CB 1.788 33.433 31.823 -0.297 0.000 0.999 210 V HN 0.747 nan 8.190 nan 0.000 0.423 211 S N 2.649 118.429 115.700 0.134 0.000 2.546 211 S HA 0.758 5.439 4.470 0.351 0.000 0.274 211 S C 0.555 175.342 174.600 0.313 0.000 1.121 211 S CA 0.611 58.980 58.200 0.282 0.000 0.887 211 S CB 1.747 65.244 63.200 0.496 0.000 1.094 211 S HN 1.998 nan 8.310 nan 0.000 0.474 212 G N 2.186 111.112 108.800 0.211 0.000 2.179 212 G HA2 -0.167 4.003 3.960 0.351 0.000 0.220 212 G HA3 -0.167 4.003 3.960 0.351 0.000 0.220 212 G C -0.104 174.899 174.900 0.171 0.000 0.990 212 G CA 0.189 45.388 45.100 0.165 0.000 0.646 212 G HN 1.266 nan 8.290 nan 0.000 0.517 213 F N -0.355 119.660 119.950 0.109 0.000 2.371 213 F HA 0.854 5.592 4.527 0.352 0.000 0.329 213 F C -0.168 175.805 175.800 0.288 0.000 1.107 213 F CA -2.257 55.729 58.000 -0.023 0.000 1.137 213 F CB 0.789 39.510 39.000 -0.466 0.000 1.214 213 F HN 0.167 nan 8.300 nan 0.000 0.536 214 Y N 2.601 123.111 120.300 0.351 0.000 2.474 214 Y HA 0.419 5.179 4.550 0.350 0.000 0.326 214 Y C -2.871 173.351 175.900 0.537 0.000 1.160 214 Y CA -2.307 56.061 58.100 0.447 0.000 1.056 214 Y CB 2.201 40.821 38.460 0.267 0.000 1.330 214 Y HN 0.516 nan 8.280 nan 0.000 0.447 215 P HA 0.185 nan 4.420 nan 0.000 0.289 215 P C -0.022 177.281 177.300 0.006 0.000 1.299 215 P CA -0.161 62.544 63.100 -0.660 0.000 0.766 215 P CB 1.312 32.751 31.700 -0.434 0.000 1.226 216 K N -0.562 119.720 120.400 -0.197 0.000 2.148 216 K HA 0.001 4.532 4.320 0.351 0.000 0.204 216 K C -1.268 175.362 176.600 0.050 0.000 1.050 216 K CA 0.795 56.948 56.287 -0.224 0.000 0.942 216 K CB -1.576 30.451 32.500 -0.789 0.000 0.724 216 K HN 0.436 nan 8.250 nan 0.000 0.446 217 P HA -0.015 nan 4.420 nan 0.000 0.267 217 P C -1.148 176.236 177.300 0.139 0.000 1.205 217 P CA 0.240 63.342 63.100 0.004 0.000 0.765 217 P CB 1.389 33.046 31.700 -0.071 0.000 0.828 218 V N 4.506 124.509 119.914 0.149 0.000 3.147 218 V HA 0.663 4.994 4.120 0.351 0.000 0.299 218 V C -2.178 173.986 176.094 0.116 0.000 1.302 218 V CA -0.715 61.627 62.300 0.070 0.000 1.015 218 V CB 2.122 33.727 31.823 -0.364 0.000 1.086 218 V HN 0.593 nan 8.190 nan 0.000 0.437 219 W N 5.052 126.270 121.300 -0.136 0.000 2.739 219 W HA 0.816 5.687 4.660 0.351 0.000 0.331 219 W C -1.727 174.678 176.519 -0.191 0.000 1.049 219 W CA -0.401 56.865 57.345 -0.132 0.000 1.234 219 W CB 1.944 31.343 29.460 -0.101 0.000 1.404 219 W HN 0.512 nan 8.180 nan 0.000 0.477 220 V N 7.628 127.160 119.914 -0.638 0.000 2.686 220 V HA 0.619 4.950 4.120 0.351 0.000 0.306 220 V C -0.888 174.635 176.094 -0.952 0.000 1.065 220 V CA -0.777 61.123 62.300 -0.667 0.000 0.894 220 V CB 1.574 33.089 31.823 -0.513 0.000 1.004 220 V HN 0.578 nan 8.190 nan 0.000 0.424 221 M N 4.576 123.605 119.600 -0.952 0.000 2.365 221 M HA 0.556 5.247 4.480 0.351 0.000 0.287 221 M C -2.145 173.819 176.300 -0.560 0.000 1.154 221 M CA -0.508 54.302 55.300 -0.818 0.000 0.941 221 M CB 1.963 33.805 32.600 -1.263 0.000 1.704 221 M HN 0.567 nan 8.290 nan 0.000 0.479 222 W N 5.696 126.816 121.300 -0.301 0.000 2.238 222 W HA 0.557 5.428 4.660 0.350 0.000 0.321 222 W C -0.411 176.028 176.519 -0.133 0.000 1.293 222 W CA -0.207 57.025 57.345 -0.189 0.000 1.204 222 W CB 0.704 30.063 29.460 -0.167 0.000 1.167 222 W HN 0.332 nan 8.180 nan 0.000 0.553 223 M N 3.365 123.062 119.600 0.161 0.000 2.464 223 M HA 0.335 5.026 4.480 0.351 0.000 0.308 223 M C -0.623 175.763 176.300 0.143 0.000 1.127 223 M CA -1.270 54.096 55.300 0.110 0.000 0.913 223 M CB 2.248 34.883 32.600 0.057 0.000 1.689 223 M HN 0.440 nan 8.290 nan 0.000 0.445 224 R N 0.937 121.505 120.500 0.114 0.000 2.272 224 R HA 0.544 5.094 4.340 0.351 0.000 0.323 224 R C 0.650 177.013 176.300 0.104 0.000 1.002 224 R CA 0.720 56.888 56.100 0.113 0.000 0.900 224 R CB 0.330 30.680 30.300 0.083 0.000 1.151 224 R HN 0.972 nan 8.270 nan 0.000 0.507 225 G N 3.409 112.285 108.800 0.127 0.000 2.556 225 G HA2 -0.355 3.816 3.960 0.351 0.000 0.283 225 G HA3 -0.355 3.816 3.960 0.351 0.000 0.283 225 G C 0.191 175.148 174.900 0.094 0.000 1.177 225 G CA 0.367 45.535 45.100 0.114 0.000 0.978 225 G HN 0.658 nan 8.290 nan 0.000 0.554 226 D N 1.454 121.899 120.400 0.075 0.000 2.355 226 D HA 0.066 4.917 4.640 0.351 0.000 0.218 226 D C 1.448 177.791 176.300 0.071 0.000 1.004 226 D CA 0.962 55.002 54.000 0.066 0.000 0.880 226 D CB 0.215 41.043 40.800 0.047 0.000 0.911 226 D HN 0.609 nan 8.370 nan 0.000 0.528 227 Q N 1.827 121.670 119.800 0.072 0.000 2.337 227 Q HA 0.102 4.653 4.340 0.351 0.000 0.255 227 Q C -0.509 175.539 176.000 0.080 0.000 0.997 227 Q CA -0.327 55.516 55.803 0.066 0.000 0.925 227 Q CB 0.602 29.372 28.738 0.052 0.000 1.212 227 Q HN -0.003 nan 8.270 nan 0.000 0.436 228 E N 3.227 123.484 120.200 0.094 0.000 2.415 228 E HA -0.037 4.523 4.350 0.351 0.000 0.263 228 E C -0.511 176.118 176.600 0.048 0.000 0.995 228 E CA 0.067 56.522 56.400 0.092 0.000 0.915 228 E CB 0.651 30.427 29.700 0.126 0.000 0.951 228 E HN 0.537 nan 8.360 nan 0.000 0.449 229 Q N 3.000 122.824 119.800 0.039 0.000 2.295 229 Q HA 0.009 4.559 4.340 0.351 0.000 0.259 229 Q C 0.752 176.734 176.000 -0.030 0.000 0.976 229 Q CA 0.025 55.836 55.803 0.013 0.000 0.923 229 Q CB 1.170 29.926 28.738 0.029 0.000 1.185 229 Q HN 0.541 nan 8.270 nan 0.000 0.410 230 Q N 1.514 121.290 119.800 -0.041 0.000 2.167 230 Q HA -0.069 4.481 4.340 0.351 0.000 0.202 230 Q C 1.395 177.315 176.000 -0.133 0.000 0.970 230 Q CA 1.414 57.175 55.803 -0.070 0.000 0.855 230 Q CB 0.031 28.742 28.738 -0.044 0.000 0.911 230 Q HN 0.827 nan 8.270 nan 0.000 0.438 231 G N 0.784 109.516 108.800 -0.112 0.000 3.026 231 G HA2 -0.038 4.133 3.960 0.351 0.000 0.208 231 G HA3 -0.038 4.133 3.960 0.351 0.000 0.208 231 G C 0.221 174.999 174.900 -0.203 0.000 1.169 231 G CA -0.080 44.946 45.100 -0.123 0.000 0.788 231 G HN 0.126 nan 8.290 nan 0.000 0.533 232 T N 1.487 115.920 114.554 -0.202 0.000 2.871 232 T HA 0.125 4.685 4.350 0.351 0.000 0.296 232 T C -0.592 173.894 174.700 -0.357 0.000 0.998 232 T CA 0.624 62.628 62.100 -0.161 0.000 1.162 232 T CB 0.207 69.025 68.868 -0.084 0.000 0.947 232 T HN 0.372 nan 8.240 nan 0.000 0.536 233 H N 1.679 120.716 119.070 -0.056 0.000 2.646 233 H HA 0.405 5.172 4.556 0.351 0.000 0.328 233 H C 0.217 175.496 175.328 -0.082 0.000 0.998 233 H CA -0.716 55.292 56.048 -0.066 0.000 1.225 233 H CB 0.940 30.667 29.762 -0.059 0.000 1.457 233 H HN 0.426 nan 8.280 nan 0.000 0.505 234 R N 2.594 123.082 120.500 -0.020 0.000 2.340 234 R HA 0.358 4.908 4.340 0.351 0.000 0.300 234 R C 0.451 176.712 176.300 -0.065 0.000 1.069 234 R CA -0.344 55.696 56.100 -0.102 0.000 0.984 234 R CB 0.502 30.722 30.300 -0.135 0.000 1.003 234 R HN 0.812 nan 8.270 nan 0.000 0.459 235 G N 2.143 110.880 108.800 -0.106 0.000 2.508 235 G HA2 0.044 4.215 3.960 0.351 0.000 0.278 235 G HA3 0.044 4.215 3.960 0.351 0.000 0.278 235 G C -0.710 174.154 174.900 -0.060 0.000 1.389 235 G CA -0.588 44.481 45.100 -0.052 0.000 1.050 235 G HN 0.631 nan 8.290 nan 0.000 0.522 236 D N -0.699 119.712 120.400 0.019 0.000 2.339 236 D HA 0.271 5.122 4.640 0.351 0.000 0.245 236 D C -0.200 176.149 176.300 0.082 0.000 1.115 236 D CA 0.126 54.179 54.000 0.088 0.000 0.917 236 D CB 0.796 41.673 40.800 0.128 0.000 1.192 236 D HN 0.085 nan 8.370 nan 0.000 0.428 237 F N 0.803 120.801 119.950 0.082 0.000 2.504 237 F HA 0.187 4.924 4.527 0.350 0.000 0.369 237 F C 0.551 176.556 175.800 0.342 0.000 1.082 237 F CA -0.197 57.895 58.000 0.152 0.000 1.216 237 F CB 0.292 39.180 39.000 -0.186 0.000 1.108 237 F HN -0.100 nan 8.300 nan 0.000 0.554 238 L N 6.077 127.663 121.223 0.605 0.000 2.346 238 L HA 0.504 5.055 4.340 0.351 0.000 0.276 238 L C -2.370 174.756 176.870 0.427 0.000 1.006 238 L CA -2.305 52.798 54.840 0.438 0.000 0.817 238 L CB 2.091 44.287 42.059 0.228 0.000 1.272 238 L HN 0.327 nan 8.230 nan 0.000 0.421 239 P HA 0.183 nan 4.420 nan 0.000 0.284 239 P C -1.199 176.022 177.300 -0.132 0.000 1.253 239 P CA -0.510 62.424 63.100 -0.278 0.000 0.800 239 P CB 1.158 32.641 31.700 -0.361 0.000 0.961 240 N N 0.805 119.402 118.700 -0.173 0.000 2.447 240 N HA 0.275 5.225 4.740 0.351 0.000 0.271 240 N C 1.101 176.547 175.510 -0.105 0.000 1.226 240 N CA -0.489 52.514 53.050 -0.078 0.000 0.980 240 N CB 0.605 39.077 38.487 -0.025 0.000 1.206 240 N HN 0.383 nan 8.380 nan 0.000 0.558 241 A N -0.192 122.595 122.820 -0.055 0.000 2.238 241 A HA -0.041 4.489 4.320 0.351 0.000 0.208 241 A C 0.352 177.905 177.584 -0.051 0.000 1.177 241 A CA 0.488 52.497 52.037 -0.047 0.000 0.804 241 A CB -0.286 18.699 19.000 -0.025 0.000 0.823 241 A HN 0.648 nan 8.150 nan 0.000 0.482 242 D N -0.695 119.669 120.400 -0.061 0.000 2.643 242 D HA 0.126 4.977 4.640 0.351 0.000 0.244 242 D C -0.226 176.019 176.300 -0.092 0.000 1.257 242 D CA -0.246 53.719 54.000 -0.058 0.000 0.831 242 D CB -0.953 39.828 40.800 -0.032 0.000 1.043 242 D HN 0.405 nan 8.370 nan 0.000 0.488 243 E N -0.327 119.796 120.200 -0.129 0.000 2.320 243 E HA -0.191 4.370 4.350 0.351 0.000 0.234 243 E C -0.380 176.115 176.600 -0.176 0.000 1.183 243 E CA 1.005 57.300 56.400 -0.174 0.000 0.713 243 E CB -2.065 27.534 29.700 -0.169 0.000 1.226 243 E HN 0.726 nan 8.360 nan 0.000 0.382 244 T N -3.794 110.641 114.554 -0.199 0.000 2.838 244 T HA 0.681 5.242 4.350 0.351 0.000 0.292 244 T C -0.757 173.702 174.700 -0.402 0.000 1.113 244 T CA -0.959 61.064 62.100 -0.128 0.000 1.008 244 T CB 1.442 70.308 68.868 -0.003 0.000 1.259 244 T HN 0.238 nan 8.240 nan 0.000 0.520 245 W N -0.228 120.901 121.300 -0.285 0.000 2.706 245 W HA 0.702 5.572 4.660 0.350 0.000 0.346 245 W C -1.024 175.235 176.519 -0.434 0.000 1.071 245 W CA -1.011 56.069 57.345 -0.442 0.000 1.206 245 W CB 1.594 30.583 29.460 -0.784 0.000 1.413 245 W HN 0.823 nan 8.180 nan 0.000 0.542 246 Y N 2.830 123.209 120.300 0.133 0.000 2.462 246 Y HA 0.730 5.491 4.550 0.352 0.000 0.346 246 Y C -1.542 174.489 175.900 0.218 0.000 0.976 246 Y CA -1.342 56.873 58.100 0.192 0.000 1.044 246 Y CB 1.309 39.869 38.460 0.167 0.000 1.230 246 Y HN 0.366 nan 8.280 nan 0.000 0.455 247 L N 5.168 126.342 121.223 -0.083 0.000 2.513 247 L HA 0.454 5.004 4.340 0.351 0.000 0.261 247 L C -1.906 174.714 176.870 -0.417 0.000 0.945 247 L CA -0.308 54.414 54.840 -0.197 0.000 0.848 247 L CB 2.478 44.345 42.059 -0.320 0.000 1.334 247 L HN 0.749 nan 8.230 nan 0.000 0.407 248 Q N 3.235 122.867 119.800 -0.280 0.000 2.345 248 Q HA 0.890 5.441 4.340 0.351 0.000 0.268 248 Q C -1.069 174.776 176.000 -0.258 0.000 1.054 248 Q CA -0.938 54.666 55.803 -0.332 0.000 0.835 248 Q CB 2.373 30.980 28.738 -0.218 0.000 1.339 248 Q HN 0.790 nan 8.270 nan 0.000 0.447 249 A N 1.413 124.085 122.820 -0.247 0.000 2.330 249 A HA 0.708 5.239 4.320 0.351 0.000 0.313 249 A C -0.349 177.291 177.584 0.093 0.000 1.124 249 A CA -0.589 51.376 52.037 -0.121 0.000 0.774 249 A CB 1.157 20.027 19.000 -0.215 0.000 1.198 249 A HN 0.697 nan 8.150 nan 0.000 0.465 250 T N -0.310 114.294 114.554 0.082 0.000 2.912 250 T HA 0.724 5.284 4.350 0.351 0.000 0.288 250 T C -0.818 173.838 174.700 -0.072 0.000 1.030 250 T CA -0.663 61.457 62.100 0.034 0.000 1.020 250 T CB 1.371 70.220 68.868 -0.031 0.000 1.056 250 T HN 1.179 nan 8.240 nan 0.000 0.480 251 L N 1.543 122.551 121.223 -0.358 0.000 2.476 251 L HA 0.537 5.087 4.340 0.351 0.000 0.269 251 L C -1.693 174.931 176.870 -0.410 0.000 0.965 251 L CA -0.421 54.157 54.840 -0.437 0.000 0.845 251 L CB 2.029 43.610 42.059 -0.797 0.000 1.259 251 L HN 0.648 nan 8.230 nan 0.000 0.403 252 D N 4.056 124.314 120.400 -0.237 0.000 2.312 252 D HA 0.474 5.325 4.640 0.351 0.000 0.252 252 D C -0.355 175.812 176.300 -0.222 0.000 1.150 252 D CA 0.392 54.271 54.000 -0.202 0.000 0.870 252 D CB 1.604 42.335 40.800 -0.115 0.000 1.153 252 D HN 0.413 nan 8.370 nan 0.000 0.457 253 V N -0.402 119.364 119.914 -0.246 0.000 2.735 253 V HA 0.423 4.753 4.120 0.351 0.000 0.310 253 V C 0.087 176.087 176.094 -0.157 0.000 1.061 253 V CA -1.155 61.003 62.300 -0.236 0.000 0.913 253 V CB 2.080 33.692 31.823 -0.352 0.000 1.005 253 V HN 0.396 nan 8.190 nan 0.000 0.428 254 E N 2.650 122.783 120.200 -0.111 0.000 2.415 254 E HA 0.390 4.950 4.350 0.351 0.000 0.260 254 E C 0.628 177.179 176.600 -0.082 0.000 1.016 254 E CA 0.128 56.489 56.400 -0.065 0.000 0.924 254 E CB 0.924 30.597 29.700 -0.044 0.000 0.961 254 E HN 1.192 nan 8.360 nan 0.000 0.459 255 A N 3.554 126.333 122.820 -0.068 0.000 2.567 255 A HA 0.293 4.823 4.320 0.351 0.000 0.240 255 A C 1.253 178.806 177.584 -0.052 0.000 1.053 255 A CA 0.775 52.761 52.037 -0.085 0.000 0.755 255 A CB -0.238 18.698 19.000 -0.106 0.000 0.978 255 A HN 1.031 nan 8.150 nan 0.000 0.507 256 G N 0.899 109.673 108.800 -0.043 0.000 2.143 256 G HA2 -0.184 3.987 3.960 0.351 0.000 0.249 256 G HA3 -0.184 3.987 3.960 0.351 0.000 0.249 256 G C 0.134 175.029 174.900 -0.007 0.000 0.981 256 G CA 0.584 45.679 45.100 -0.008 0.000 0.665 256 G HN 1.552 nan 8.290 nan 0.000 0.528 257 E N 0.161 120.337 120.200 -0.040 0.000 4.139 257 E HA 0.349 4.910 4.350 0.351 0.000 0.227 257 E C 0.360 176.914 176.600 -0.076 0.000 1.187 257 E CA -0.125 56.255 56.400 -0.033 0.000 1.324 257 E CB 0.163 29.848 29.700 -0.025 0.000 1.207 257 E HN 0.314 nan 8.360 nan 0.000 0.422 258 E N 0.182 120.330 120.200 -0.087 0.000 2.431 258 E HA 0.283 4.843 4.350 0.351 0.000 0.200 258 E C 0.647 177.283 176.600 0.061 0.000 0.995 258 E CA 0.459 56.744 56.400 -0.192 0.000 0.915 258 E CB 0.748 30.114 29.700 -0.555 0.000 0.930 258 E HN 0.456 nan 8.360 nan 0.000 0.496 259 A N 0.770 123.673 122.820 0.137 0.000 2.567 259 A HA 0.372 4.902 4.320 0.351 0.000 0.240 259 A C 1.523 179.198 177.584 0.153 0.000 1.053 259 A CA 0.968 53.115 52.037 0.184 0.000 0.755 259 A CB -0.573 18.502 19.000 0.125 0.000 0.978 259 A HN 0.463 nan 8.150 nan 0.000 0.507 260 G N 1.168 110.086 108.800 0.197 0.000 2.225 260 G HA2 -0.218 3.952 3.960 0.351 0.000 0.254 260 G HA3 -0.218 3.952 3.960 0.351 0.000 0.254 260 G C 0.216 175.257 174.900 0.235 0.000 0.988 260 G CA 0.361 45.575 45.100 0.190 0.000 0.625 260 G HN 0.838 nan 8.290 nan 0.000 0.527 261 L N 0.950 122.325 121.223 0.252 0.000 2.417 261 L HA 0.645 5.196 4.340 0.351 0.000 0.268 261 L C 0.702 177.827 176.870 0.424 0.000 1.158 261 L CA 0.136 55.159 54.840 0.305 0.000 0.819 261 L CB 1.402 43.584 42.059 0.205 0.000 1.112 261 L HN 0.512 nan 8.230 nan 0.000 0.458 262 A N 1.839 124.857 122.820 0.331 0.000 2.572 262 A HA 0.509 5.039 4.320 0.351 0.000 0.295 262 A C -1.314 176.124 177.584 -0.243 0.000 1.072 262 A CA -0.511 51.549 52.037 0.038 0.000 0.691 262 A CB 1.624 20.433 19.000 -0.320 0.000 1.291 262 A HN 0.737 nan 8.150 nan 0.000 0.404 263 c N 1.330 119.552 118.600 -0.630 0.000 2.330 263 c HA 0.796 5.577 4.570 0.351 0.000 0.344 263 c C 0.362 174.141 174.090 -0.518 0.000 1.273 263 c CA -0.314 55.459 56.329 -0.926 0.000 1.879 263 c CB -0.160 41.675 42.510 -1.125 0.000 2.376 263 c HN 0.880 nan 8.230 nan 0.000 0.534 264 R N 4.216 124.463 120.500 -0.421 0.000 2.599 264 R HA 0.773 5.324 4.340 0.351 0.000 0.295 264 R C -1.771 174.442 176.300 -0.145 0.000 0.963 264 R CA -0.436 55.549 56.100 -0.192 0.000 0.883 264 R CB 1.583 31.890 30.300 0.011 0.000 1.171 264 R HN 0.634 nan 8.270 nan 0.000 0.450 265 V N 4.513 124.389 119.914 -0.062 0.000 2.487 265 V HA 0.400 4.731 4.120 0.351 0.000 0.298 265 V C -0.633 175.514 176.094 0.088 0.000 1.028 265 V CA -0.845 61.436 62.300 -0.030 0.000 0.860 265 V CB 1.816 33.561 31.823 -0.130 0.000 0.991 265 V HN 0.735 nan 8.190 nan 0.000 0.427 266 K N 4.124 124.641 120.400 0.196 0.000 2.244 266 K HA 0.629 5.160 4.320 0.351 0.000 0.260 266 K C -0.946 175.729 176.600 0.123 0.000 0.951 266 K CA -0.707 55.651 56.287 0.118 0.000 0.826 266 K CB 1.634 34.164 32.500 0.049 0.000 1.108 266 K HN 0.794 nan 8.250 nan 0.000 0.433 267 H N 0.540 119.600 119.070 -0.016 0.000 3.046 267 H HA 0.035 4.801 4.556 0.350 0.000 0.363 267 H C 0.446 175.784 175.328 0.016 0.000 1.203 267 H CA -0.226 55.814 56.048 -0.013 0.000 1.169 267 H CB 2.036 31.784 29.762 -0.024 0.000 1.851 267 H HN 0.678 nan 8.280 nan 0.000 0.546 268 S N 1.775 117.120 115.700 -0.591 0.000 2.419 268 S HA -0.215 4.465 4.470 0.351 0.000 0.235 268 S C 1.838 176.404 174.600 -0.057 0.000 1.019 268 S CA 1.537 59.572 58.200 -0.276 0.000 0.982 268 S CB -0.407 62.613 63.200 -0.300 0.000 0.789 268 S HN 0.574 nan 8.310 nan 0.000 0.490 269 S N 1.685 117.465 115.700 0.133 0.000 2.481 269 S HA 0.185 4.865 4.470 0.351 0.000 0.231 269 S C 1.598 176.302 174.600 0.172 0.000 0.996 269 S CA 0.397 58.745 58.200 0.247 0.000 0.942 269 S CB -0.694 62.764 63.200 0.430 0.000 0.768 269 S HN 0.563 nan 8.310 nan 0.000 0.520 270 L N 1.057 122.371 121.223 0.151 0.000 2.558 270 L HA 0.318 4.868 4.340 0.351 0.000 0.225 270 L C 1.777 178.681 176.870 0.057 0.000 1.128 270 L CA 0.217 55.118 54.840 0.101 0.000 0.868 270 L CB -1.136 40.978 42.059 0.092 0.000 1.006 270 L HN 0.625 nan 8.230 nan 0.000 0.454 271 G N 0.703 109.527 108.800 0.041 0.000 2.528 271 G HA2 -0.297 3.873 3.960 0.351 0.000 0.262 271 G HA3 -0.297 3.873 3.960 0.351 0.000 0.262 271 G C 0.568 175.468 174.900 0.001 0.000 1.200 271 G CA -0.196 44.913 45.100 0.015 0.000 0.951 271 G HN 0.338 nan 8.290 nan 0.000 0.566 272 G N -0.300 108.496 108.800 -0.006 0.000 3.605 272 G HA2 0.464 4.634 3.960 0.351 0.000 0.277 272 G HA3 0.464 4.634 3.960 0.351 0.000 0.277 272 G C 0.510 175.406 174.900 -0.007 0.000 1.093 272 G CA 0.496 45.585 45.100 -0.019 0.000 0.821 272 G HN 0.596 nan 8.290 nan 0.000 0.532 273 Q N 1.926 121.731 119.800 0.010 0.000 2.681 273 Q HA 0.132 4.683 4.340 0.351 0.000 0.222 273 Q C -0.698 175.314 176.000 0.022 0.000 1.258 273 Q CA -0.445 55.369 55.803 0.018 0.000 1.014 273 Q CB 0.702 29.456 28.738 0.027 0.000 1.384 273 Q HN 0.267 nan 8.270 nan 0.000 0.570 274 D N 1.421 121.828 120.400 0.012 0.000 2.378 274 D HA 0.083 4.934 4.640 0.351 0.000 0.238 274 D C 0.304 176.609 176.300 0.008 0.000 1.180 274 D CA 0.240 54.249 54.000 0.015 0.000 0.895 274 D CB 1.006 41.813 40.800 0.013 0.000 1.192 274 D HN 0.346 nan 8.370 nan 0.000 0.438 275 I N 1.517 122.085 120.570 -0.003 0.000 2.441 275 I HA 0.183 4.564 4.170 0.351 0.000 0.287 275 I C 0.192 176.260 176.117 -0.081 0.000 1.049 275 I CA -0.058 61.225 61.300 -0.028 0.000 1.381 275 I CB 0.460 38.439 38.000 -0.035 0.000 1.409 275 I HN 0.032 nan 8.210 nan 0.000 0.523 276 I N 7.607 128.113 120.570 -0.106 0.000 2.468 276 I HA 0.358 4.738 4.170 0.351 0.000 0.285 276 I C -0.769 175.168 176.117 -0.299 0.000 1.039 276 I CA -0.419 60.735 61.300 -0.244 0.000 1.074 276 I CB 1.649 39.495 38.000 -0.257 0.000 1.228 276 I HN 0.342 nan 8.210 nan 0.000 0.436 277 L N 6.885 127.902 121.223 -0.344 0.000 2.319 277 L HA 0.463 5.014 4.340 0.351 0.000 0.281 277 L C -1.046 175.693 176.870 -0.219 0.000 1.005 277 L CA -0.714 54.008 54.840 -0.196 0.000 0.828 277 L CB 1.260 43.253 42.059 -0.109 0.000 1.227 277 L HN 0.447 nan 8.230 nan 0.000 0.415 278 Y N 2.028 122.372 120.300 0.073 0.000 2.316 278 Y HA 0.099 4.859 4.550 0.351 0.000 0.331 278 Y C 0.291 176.316 175.900 0.208 0.000 1.083 278 Y CA -0.136 58.048 58.100 0.140 0.000 1.206 278 Y CB 0.999 39.518 38.460 0.098 0.000 1.195 278 Y HN 0.542 nan 8.280 nan 0.000 0.497 279 W N 3.710 125.185 121.300 0.292 0.000 2.181 279 W HA 0.324 5.194 4.660 0.350 0.000 0.335 279 W C 0.694 177.327 176.519 0.189 0.000 1.310 279 W CA 0.836 58.330 57.345 0.249 0.000 1.226 279 W CB 0.861 30.473 29.460 0.254 0.000 1.155 279 W HN 0.836 nan 8.180 nan 0.000 0.565 280 G N 2.892 111.282 108.800 -0.683 0.000 2.143 280 G HA2 -0.277 3.893 3.960 0.351 0.000 0.249 280 G HA3 -0.277 3.893 3.960 0.351 0.000 0.249 280 G C 0.013 174.823 174.900 -0.149 0.000 0.981 280 G CA 0.443 45.276 45.100 -0.445 0.000 0.665 280 G HN 0.930 nan 8.290 nan 0.000 0.528 281 S N 0.000 115.635 115.700 -0.108 0.000 2.498 281 S HA 0.000 4.680 4.470 0.351 0.000 0.327 281 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 281 S CB 0.000 63.216 63.200 0.026 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517