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 3g08_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMXXXEDYPI EIQLSAGcEM DATA SEQUENCE YXXXASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PXXXXXHRQL 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 0.000 175.370 175.510 -0.234 0.000 1.280 7 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 7 N CB 0.000 38.508 38.487 0.034 0.000 1.341 8 Y N 0.187 120.498 120.300 0.019 0.000 2.391 8 Y HA 0.430 4.981 4.550 0.003 0.000 0.341 8 Y C 0.140 176.092 175.900 0.086 0.000 0.965 8 Y CA -0.416 57.725 58.100 0.068 0.000 1.067 8 Y CB 2.257 40.765 38.460 0.081 0.000 1.199 8 Y HN 0.278 nan 8.280 nan 0.000 0.450 9 T N 4.741 119.467 114.554 0.286 0.000 2.749 9 T HA 0.285 4.630 4.350 -0.009 0.000 0.287 9 T C -1.181 173.779 174.700 0.433 0.000 0.970 9 T CA -0.380 61.904 62.100 0.307 0.000 0.980 9 T CB 0.034 69.031 68.868 0.216 0.000 0.924 9 T HN 0.369 nan 8.240 nan 0.000 0.456 10 F N 5.622 125.744 119.950 0.286 0.000 2.404 10 F HA 0.579 5.099 4.527 -0.012 0.000 0.354 10 F C 0.251 176.245 175.800 0.324 0.000 1.122 10 F CA -1.186 56.982 58.000 0.280 0.000 1.080 10 F CB 0.654 39.767 39.000 0.188 0.000 1.131 10 F HN 0.495 nan 8.300 nan 0.000 0.471 11 R N 5.250 125.621 120.500 -0.215 0.000 2.574 11 R HA 0.673 5.008 4.340 -0.009 0.000 0.288 11 R C -1.994 174.159 176.300 -0.247 0.000 1.004 11 R CA -0.761 55.300 56.100 -0.066 0.000 0.895 11 R CB 0.598 31.081 30.300 0.304 0.000 1.191 11 R HN 0.613 nan 8.270 nan 0.000 0.444 12 C N 4.633 123.800 119.300 -0.222 0.000 2.255 12 C HA 0.463 4.918 4.460 -0.009 0.000 0.326 12 C C 0.087 175.097 174.990 0.033 0.000 1.258 12 C CA -0.673 58.261 59.018 -0.140 0.000 1.676 12 C CB -0.276 27.363 27.740 -0.169 0.000 2.314 12 C HN 0.629 nan 8.230 nan 0.000 0.509 13 L N 4.075 125.354 121.223 0.092 0.000 2.305 13 L HA 0.529 4.864 4.340 -0.009 0.000 0.284 13 L C -0.038 176.894 176.870 0.103 0.000 1.013 13 L CA -0.080 54.848 54.840 0.147 0.000 0.819 13 L CB 0.925 43.122 42.059 0.229 0.000 1.227 13 L HN 0.681 nan 8.230 nan 0.000 0.417 14 Q N 4.238 124.094 119.800 0.093 0.000 2.293 14 Q HA 0.640 4.974 4.340 -0.009 0.000 0.261 14 Q C -1.362 174.676 176.000 0.063 0.000 0.960 14 Q CA -0.686 55.144 55.803 0.045 0.000 0.882 14 Q CB 1.900 30.646 28.738 0.014 0.000 1.275 14 Q HN 0.627 nan 8.270 nan 0.000 0.445 15 M N 2.345 121.968 119.600 0.038 0.000 2.134 15 M HA 0.382 4.857 4.480 -0.009 0.000 0.310 15 M C -1.139 175.180 176.300 0.032 0.000 0.966 15 M CA -0.384 54.958 55.300 0.069 0.000 0.922 15 M CB 2.325 34.970 32.600 0.074 0.000 1.537 15 M HN 0.386 nan 8.290 nan 0.000 0.424 16 S N 1.415 117.180 115.700 0.108 0.000 2.478 16 S HA 0.676 5.140 4.470 -0.009 0.000 0.312 16 S C -0.674 173.997 174.600 0.119 0.000 1.094 16 S CA -0.778 57.468 58.200 0.076 0.000 1.081 16 S CB 1.712 65.124 63.200 0.353 0.000 1.007 16 S HN 0.617 nan 8.310 nan 0.000 0.475 17 S N 2.459 118.115 115.700 -0.075 0.000 2.502 17 S HA 0.667 5.131 4.470 -0.009 0.000 0.304 17 S C -1.243 173.330 174.600 -0.046 0.000 1.097 17 S CA -0.576 57.695 58.200 0.118 0.000 1.045 17 S CB 0.441 63.790 63.200 0.248 0.000 1.019 17 S HN 0.541 nan 8.310 nan 0.000 0.481 18 F N 1.408 121.548 119.950 0.317 0.000 2.460 18 F HA 0.565 5.086 4.527 -0.010 0.000 0.341 18 F C 0.842 176.834 175.800 0.320 0.000 1.130 18 F CA -0.844 57.358 58.000 0.337 0.000 0.962 18 F CB 1.444 40.675 39.000 0.383 0.000 1.171 18 F HN 0.726 nan 8.300 nan 0.000 0.436 19 A N 3.035 126.069 122.820 0.356 0.000 1.956 19 A HA 0.243 4.557 4.320 -0.009 0.000 0.212 19 A C 0.422 177.814 177.584 -0.321 0.000 1.188 19 A CA 1.114 53.183 52.037 0.052 0.000 0.675 19 A CB -0.236 18.679 19.000 -0.141 0.000 0.845 19 A HN 0.819 nan 8.150 nan 0.000 0.455 20 N N -4.708 113.620 118.700 -0.620 0.000 3.449 20 N HA 0.440 5.174 4.740 -0.009 0.000 0.312 20 N C 0.392 175.412 175.510 -0.816 0.000 1.557 20 N CA 0.071 52.446 53.050 -1.126 0.000 0.864 20 N CB 0.168 38.416 38.487 -0.398 0.000 1.799 20 N HN 0.076 nan 8.380 nan 0.000 0.554 21 R N -0.174 120.101 120.500 -0.374 0.000 2.152 21 R HA 0.043 4.378 4.340 -0.009 0.000 0.232 21 R C 1.436 177.740 176.300 0.007 0.000 1.117 21 R CA 2.052 58.138 56.100 -0.023 0.000 0.981 21 R CB -1.622 28.713 30.300 0.057 0.000 0.870 21 R HN 0.788 nan 8.270 nan 0.000 0.451 22 S N -4.118 111.576 115.700 -0.010 0.000 2.749 22 S HA 0.310 4.774 4.470 -0.009 0.000 0.246 22 S C -0.543 174.114 174.600 0.095 0.000 1.023 22 S CA -0.737 57.483 58.200 0.033 0.000 1.012 22 S CB -0.382 62.835 63.200 0.028 0.000 0.942 22 S HN 0.642 nan 8.310 nan 0.000 0.531 23 W N 2.433 123.667 121.300 -0.110 0.000 2.884 23 W HA 0.638 5.293 4.660 -0.010 0.000 0.336 23 W C -0.873 175.574 176.519 -0.120 0.000 1.038 23 W CA -0.216 57.065 57.345 -0.108 0.000 1.247 23 W CB 1.580 30.974 29.460 -0.109 0.000 1.351 23 W HN 0.212 nan 8.180 nan 0.000 0.446 24 S N 5.286 120.716 115.700 -0.450 0.000 2.579 24 S HA 0.872 5.337 4.470 -0.009 0.000 0.272 24 S C -1.195 172.824 174.600 -0.968 0.000 1.141 24 S CA -1.150 56.682 58.200 -0.613 0.000 0.843 24 S CB 2.271 65.097 63.200 -0.625 0.000 1.122 24 S HN 0.737 nan 8.310 nan 0.000 0.468 25 R N 0.165 120.165 120.500 -0.834 0.000 2.668 25 R HA 0.772 5.106 4.340 -0.009 0.000 0.272 25 R C -1.716 174.321 176.300 -0.438 0.000 1.019 25 R CA -0.757 54.962 56.100 -0.634 0.000 0.894 25 R CB 1.606 31.526 30.300 -0.633 0.000 1.228 25 R HN 0.549 nan 8.270 nan 0.000 0.460 26 T N 1.618 115.948 114.554 -0.374 0.000 2.881 26 T HA 0.390 4.735 4.350 -0.009 0.000 0.291 26 T C -1.450 173.059 174.700 -0.319 0.000 0.990 26 T CA -0.720 61.197 62.100 -0.305 0.000 0.976 26 T CB 1.220 69.894 68.868 -0.324 0.000 0.970 26 T HN 0.515 nan 8.240 nan 0.000 0.438 27 D N 1.833 122.108 120.400 -0.208 0.000 2.646 27 D HA 0.585 5.220 4.640 -0.009 0.000 0.245 27 D C -0.736 175.514 176.300 -0.082 0.000 1.099 27 D CA -0.526 53.376 54.000 -0.163 0.000 0.849 27 D CB 2.429 43.178 40.800 -0.086 0.000 1.448 27 D HN 0.348 nan 8.370 nan 0.000 0.489 28 S N 0.308 115.987 115.700 -0.034 0.000 2.570 28 S HA 0.703 5.168 4.470 -0.009 0.000 0.286 28 S C -0.372 174.268 174.600 0.066 0.000 1.099 28 S CA -0.768 57.455 58.200 0.039 0.000 0.913 28 S CB 2.260 65.503 63.200 0.072 0.000 1.085 28 S HN 0.396 nan 8.310 nan 0.000 0.480 29 V N -0.713 119.231 119.914 0.050 0.000 2.962 29 V HA 0.956 5.071 4.120 -0.009 0.000 0.313 29 V C -1.131 174.912 176.094 -0.086 0.000 1.099 29 V CA -0.756 61.522 62.300 -0.037 0.000 0.971 29 V CB 1.612 33.406 31.823 -0.049 0.000 1.028 29 V HN 0.589 nan 8.190 nan 0.000 0.430 30 V N 1.913 121.691 119.914 -0.226 0.000 2.709 30 V HA 0.628 4.743 4.120 -0.009 0.000 0.308 30 V C -1.322 174.577 176.094 -0.325 0.000 1.062 30 V CA -0.335 61.860 62.300 -0.174 0.000 0.901 30 V CB 1.960 33.794 31.823 0.017 0.000 1.003 30 V HN 1.014 nan 8.190 nan 0.000 0.425 31 W N 4.183 125.481 121.300 -0.003 0.000 2.785 31 W HA 0.736 5.391 4.660 -0.010 0.000 0.333 31 W C -0.845 175.785 176.519 0.186 0.000 1.062 31 W CA -0.647 56.763 57.345 0.108 0.000 1.233 31 W CB 1.899 31.428 29.460 0.115 0.000 1.413 31 W HN 0.381 nan 8.180 nan 0.000 0.489 32 L N 4.234 125.789 121.223 0.553 0.000 2.295 32 L HA 0.752 5.087 4.340 -0.009 0.000 0.281 32 L C 0.705 177.907 176.870 0.554 0.000 1.018 32 L CA 0.716 55.901 54.840 0.573 0.000 0.841 32 L CB 0.247 42.615 42.059 0.515 0.000 1.218 32 L HN 0.792 nan 8.230 nan 0.000 0.424 33 G N 4.573 113.691 108.800 0.530 0.000 2.629 33 G HA2 -0.418 3.536 3.960 -0.009 0.000 0.313 33 G HA3 -0.418 3.536 3.960 -0.009 0.000 0.313 33 G C 0.401 175.546 174.900 0.408 0.000 1.217 33 G CA 0.666 46.030 45.100 0.441 0.000 0.994 33 G HN 0.942 nan 8.290 nan 0.000 0.549 34 D N 0.770 121.435 120.400 0.441 0.000 2.342 34 D HA 0.290 4.924 4.640 -0.009 0.000 0.221 34 D C 0.932 177.648 176.300 0.693 0.000 1.101 34 D CA 0.028 54.318 54.000 0.483 0.000 0.837 34 D CB -0.140 40.970 40.800 0.517 0.000 0.938 34 D HN 0.525 nan 8.370 nan 0.000 0.508 35 L N 0.846 122.473 121.223 0.673 0.000 2.295 35 L HA 0.328 4.662 4.340 -0.009 0.000 0.285 35 L C 0.311 177.420 176.870 0.398 0.000 1.035 35 L CA -0.873 54.280 54.840 0.522 0.000 0.806 35 L CB 2.047 44.354 42.059 0.412 0.000 1.214 35 L HN -0.047 nan 8.230 nan 0.000 0.426 36 Q N 1.089 120.890 119.800 0.001 0.000 2.296 36 Q HA 0.100 4.435 4.340 -0.009 0.000 0.262 36 Q C 0.614 176.386 176.000 -0.380 0.000 0.981 36 Q CA -0.026 55.427 55.803 -0.583 0.000 0.905 36 Q CB 1.178 29.363 28.738 -0.922 0.000 1.186 36 Q HN 0.811 nan 8.270 nan 0.000 0.399 37 T N -0.003 114.355 114.554 -0.326 0.000 3.000 37 T HA 0.172 4.517 4.350 -0.009 0.000 0.248 37 T C -0.129 174.197 174.700 -0.624 0.000 1.034 37 T CA 0.223 62.046 62.100 -0.463 0.000 1.060 37 T CB 0.166 68.919 68.868 -0.190 0.000 0.983 37 T HN 0.666 nan 8.240 nan 0.000 0.482 38 H N 0.717 119.683 119.070 -0.174 0.000 3.016 38 H HA 0.739 5.289 4.556 -0.010 0.000 0.362 38 H C -0.715 174.550 175.328 -0.104 0.000 1.233 38 H CA -1.189 54.830 56.048 -0.048 0.000 1.124 38 H CB 1.472 31.292 29.762 0.096 0.000 1.850 38 H HN 0.374 nan 8.280 nan 0.000 0.549 39 R N 0.543 121.106 120.500 0.105 0.000 2.744 39 R HA 0.551 4.885 4.340 -0.009 0.000 0.279 39 R C -1.867 174.569 176.300 0.226 0.000 0.977 39 R CA -1.039 55.115 56.100 0.089 0.000 0.906 39 R CB 2.008 32.319 30.300 0.018 0.000 1.197 39 R HN 0.562 nan 8.270 nan 0.000 0.463 40 W N 3.267 124.552 121.300 -0.026 0.000 2.563 40 W HA 0.380 5.034 4.660 -0.010 0.000 0.301 40 W C -0.924 175.569 176.519 -0.043 0.000 1.006 40 W CA -1.068 56.258 57.345 -0.032 0.000 1.382 40 W CB 1.590 31.018 29.460 -0.053 0.000 1.262 40 W HN 0.724 nan 8.180 nan 0.000 0.403 41 S N 3.191 118.959 115.700 0.113 0.000 2.576 41 S HA -0.005 4.459 4.470 -0.009 0.000 0.276 41 S C 1.364 175.820 174.600 -0.241 0.000 1.339 41 S CA 0.359 58.522 58.200 -0.062 0.000 1.039 41 S CB 0.838 64.035 63.200 -0.005 0.000 0.902 41 S HN 0.599 nan 8.310 nan 0.000 0.516 42 N N 2.381 120.918 118.700 -0.272 0.000 2.137 42 N HA -0.151 4.584 4.740 -0.009 0.000 0.190 42 N C 0.822 176.197 175.510 -0.225 0.000 1.017 42 N CA 2.147 55.001 53.050 -0.327 0.000 0.859 42 N CB -0.106 38.195 38.487 -0.309 0.000 1.002 42 N HN 0.640 nan 8.380 nan 0.000 0.428 43 D N -1.109 119.210 120.400 -0.135 0.000 2.348 43 D HA -0.033 4.601 4.640 -0.009 0.000 0.216 43 D C 0.159 176.447 176.300 -0.019 0.000 0.970 43 D CA 0.485 54.440 54.000 -0.076 0.000 0.889 43 D CB -0.105 40.667 40.800 -0.048 0.000 0.912 43 D HN 0.116 nan 8.370 nan 0.000 0.524 44 S N -0.472 115.243 115.700 0.025 0.000 2.451 44 S HA 0.501 4.965 4.470 -0.009 0.000 0.301 44 S C 0.938 175.692 174.600 0.257 0.000 1.116 44 S CA -0.517 57.763 58.200 0.134 0.000 1.093 44 S CB 1.750 65.072 63.200 0.203 0.000 1.017 44 S HN 0.069 nan 8.310 nan 0.000 0.482 45 A N 3.682 126.620 122.820 0.197 0.000 2.015 45 A HA 0.159 4.473 4.320 -0.009 0.000 0.219 45 A C 1.209 178.971 177.584 0.296 0.000 1.163 45 A CA 1.466 53.643 52.037 0.234 0.000 0.646 45 A CB -0.798 18.270 19.000 0.114 0.000 0.806 45 A HN 0.929 nan 8.150 nan 0.000 0.448 46 T N -2.795 111.862 114.554 0.172 0.000 2.932 46 T HA 0.674 5.019 4.350 -0.009 0.000 0.289 46 T C -0.214 174.312 174.700 -0.289 0.000 1.039 46 T CA -0.756 61.286 62.100 -0.096 0.000 1.024 46 T CB 1.285 70.105 68.868 -0.080 0.000 1.090 46 T HN 0.122 nan 8.240 nan 0.000 0.496 47 I N 2.266 122.469 120.570 -0.612 0.000 2.556 47 I HA 0.202 4.367 4.170 -0.009 0.000 0.284 47 I C 0.550 176.597 176.117 -0.116 0.000 1.114 47 I CA -0.117 60.902 61.300 -0.469 0.000 1.418 47 I CB 0.892 38.682 38.000 -0.350 0.000 1.394 47 I HN 0.645 nan 8.210 nan 0.000 0.552 48 S N 6.079 121.783 115.700 0.006 0.000 2.508 48 S HA 0.502 4.967 4.470 -0.009 0.000 0.284 48 S C -0.406 174.231 174.600 0.061 0.000 1.192 48 S CA -0.593 57.578 58.200 -0.048 0.000 1.070 48 S CB 0.678 63.877 63.200 -0.001 0.000 1.004 48 S HN 0.180 nan 8.310 nan 0.000 0.493 49 F N 2.282 122.153 119.950 -0.133 0.000 2.412 49 F HA 0.289 4.812 4.527 -0.007 0.000 0.348 49 F C 1.876 177.480 175.800 -0.327 0.000 1.102 49 F CA -1.298 56.503 58.000 -0.331 0.000 1.196 49 F CB 0.561 39.346 39.000 -0.359 0.000 1.144 49 F HN 0.653 nan 8.300 nan 0.000 0.541 50 T N -1.189 113.214 114.554 -0.251 0.000 3.085 50 T HA 0.295 4.639 4.350 -0.009 0.000 0.264 50 T C 0.289 174.750 174.700 -0.398 0.000 1.019 50 T CA -0.233 61.702 62.100 -0.275 0.000 0.910 50 T CB 0.050 68.757 68.868 -0.268 0.000 1.059 50 T HN 0.241 nan 8.240 nan 0.000 0.542 51 K N 1.116 121.164 120.400 -0.586 0.000 2.482 51 K HA 0.423 4.738 4.320 -0.009 0.000 0.257 51 K C -2.593 173.622 176.600 -0.641 0.000 0.969 51 K CA -2.230 53.588 56.287 -0.782 0.000 0.842 51 K CB 1.932 33.425 32.500 -1.678 0.000 1.359 51 K HN -0.313 nan 8.250 nan 0.000 0.441 52 P HA -0.096 nan 4.420 nan 0.000 0.220 52 P C 0.525 177.687 177.300 -0.231 0.000 1.148 52 P CA 1.194 64.172 63.100 -0.204 0.000 0.803 52 P CB 0.095 31.779 31.700 -0.028 0.000 0.782 53 W N -2.491 118.645 121.300 -0.274 0.000 3.223 53 W HA 0.425 5.082 4.660 -0.006 0.000 0.389 53 W C 0.274 176.506 176.519 -0.477 0.000 1.118 53 W CA -0.252 56.900 57.345 -0.322 0.000 1.902 53 W CB -1.242 28.073 29.460 -0.241 0.000 1.094 53 W HN -0.163 nan 8.180 nan 0.000 0.666 54 S N 1.061 116.232 115.700 -0.881 0.000 2.507 54 S HA -0.203 4.261 4.470 -0.009 0.000 0.235 54 S C 1.661 175.651 174.600 -1.016 0.000 0.988 54 S CA 1.076 58.624 58.200 -1.088 0.000 0.944 54 S CB -0.154 62.174 63.200 -1.453 0.000 0.762 54 S HN 0.390 nan 8.310 nan 0.000 0.526 55 Q N 0.606 119.732 119.800 -1.123 0.000 2.403 55 Q HA 0.203 4.537 4.340 -0.009 0.000 0.203 55 Q C 1.384 177.332 176.000 -0.086 0.000 0.932 55 Q CA 0.355 55.733 55.803 -0.708 0.000 0.945 55 Q CB -0.194 28.172 28.738 -0.620 0.000 1.045 55 Q HN 0.512 nan 8.270 nan 0.000 0.511 56 G N 1.676 110.384 108.800 -0.154 0.000 2.634 56 G HA2 -0.344 3.611 3.960 -0.009 0.000 0.309 56 G HA3 -0.344 3.611 3.960 -0.009 0.000 0.309 56 G C 0.275 175.149 174.900 -0.044 0.000 1.265 56 G CA 0.510 45.533 45.100 -0.128 0.000 0.998 56 G HN 0.330 nan 8.290 nan 0.000 0.551 57 K N 0.509 120.910 120.400 0.001 0.000 2.440 57 K HA 0.377 4.691 4.320 -0.009 0.000 0.206 57 K C 0.848 177.498 176.600 0.082 0.000 1.025 57 K CA -0.117 56.182 56.287 0.021 0.000 1.135 57 K CB 0.111 32.607 32.500 -0.008 0.000 0.856 57 K HN 0.444 nan 8.250 nan 0.000 0.502 58 L N 2.376 123.696 121.223 0.161 0.000 2.380 58 L HA 0.087 4.421 4.340 -0.009 0.000 0.273 58 L C 1.078 178.040 176.870 0.154 0.000 1.138 58 L CA -0.245 54.713 54.840 0.197 0.000 0.832 58 L CB 0.695 42.952 42.059 0.330 0.000 1.124 58 L HN 0.091 nan 8.230 nan 0.000 0.454 59 S N 1.805 117.583 115.700 0.129 0.000 2.589 59 S HA 0.062 4.526 4.470 -0.009 0.000 0.265 59 S C 0.969 175.666 174.600 0.163 0.000 1.342 59 S CA -0.640 57.626 58.200 0.111 0.000 1.005 59 S CB 0.663 63.911 63.200 0.080 0.000 0.909 59 S HN 0.611 nan 8.310 nan 0.000 0.555 60 N N 1.004 119.787 118.700 0.139 0.000 2.104 60 N HA -0.166 4.568 4.740 -0.009 0.000 0.190 60 N C 1.798 177.412 175.510 0.174 0.000 1.024 60 N CA 1.643 54.800 53.050 0.179 0.000 0.853 60 N CB -0.739 37.822 38.487 0.123 0.000 1.008 60 N HN 0.864 nan 8.380 nan 0.000 0.424 61 Q N 0.889 120.753 119.800 0.107 0.000 2.050 61 Q HA -0.156 4.178 4.340 -0.009 0.000 0.202 61 Q C 1.861 177.900 176.000 0.065 0.000 0.980 61 Q CA 1.410 57.253 55.803 0.066 0.000 0.840 61 Q CB 0.025 28.785 28.738 0.037 0.000 0.898 61 Q HN 0.436 nan 8.270 nan 0.000 0.424 62 Q N -0.541 119.314 119.800 0.093 0.000 2.050 62 Q HA -0.199 4.135 4.340 -0.009 0.000 0.202 62 Q C 1.805 177.863 176.000 0.096 0.000 0.980 62 Q CA 1.509 57.359 55.803 0.080 0.000 0.840 62 Q CB -0.415 28.387 28.738 0.106 0.000 0.898 62 Q HN 0.596 nan 8.270 nan 0.000 0.424 63 W N 1.670 122.978 121.300 0.013 0.000 2.355 63 W HA -0.204 4.450 4.660 -0.010 0.000 0.309 63 W C 1.443 177.964 176.519 0.004 0.000 1.206 63 W CA 1.245 58.601 57.345 0.018 0.000 1.284 63 W CB 0.121 29.644 29.460 0.105 0.000 1.145 63 W HN 0.158 nan 8.180 nan 0.000 0.502 64 E N 0.622 120.823 120.200 0.001 0.000 2.085 64 E HA -0.268 4.076 4.350 -0.009 0.000 0.194 64 E C 1.928 178.439 176.600 -0.149 0.000 0.994 64 E CA 1.629 57.975 56.400 -0.090 0.000 0.801 64 E CB -0.645 29.062 29.700 0.013 0.000 0.743 64 E HN 0.361 nan 8.360 nan 0.000 0.453 65 K N 0.442 120.772 120.400 -0.116 0.000 2.026 65 K HA -0.161 4.153 4.320 -0.009 0.000 0.208 65 K C 2.249 178.744 176.600 -0.176 0.000 1.048 65 K CA 0.883 57.103 56.287 -0.112 0.000 0.929 65 K CB -0.169 32.277 32.500 -0.090 0.000 0.713 65 K HN -0.002 nan 8.250 nan 0.000 0.439 66 L N 1.788 122.839 121.223 -0.287 0.000 2.017 66 L HA -0.193 4.141 4.340 -0.009 0.000 0.208 66 L C 2.481 179.093 176.870 -0.431 0.000 1.073 66 L CA 1.849 56.450 54.840 -0.399 0.000 0.745 66 L CB -0.753 41.029 42.059 -0.462 0.000 0.894 66 L HN 0.337 nan 8.230 nan 0.000 0.432 67 Q N -1.660 117.778 119.800 -0.604 0.000 2.124 67 Q HA -0.288 4.046 4.340 -0.009 0.000 0.202 67 Q C 2.345 178.205 176.000 -0.234 0.000 0.977 67 Q CA 1.718 57.210 55.803 -0.518 0.000 0.850 67 Q CB -0.395 27.936 28.738 -0.678 0.000 0.901 67 Q HN 0.724 nan 8.270 nan 0.000 0.429 68 H N 0.276 119.204 119.070 -0.237 0.000 2.321 68 H HA -0.164 4.387 4.556 -0.009 0.000 0.300 68 H C 2.050 177.325 175.328 -0.089 0.000 1.087 68 H CA 1.788 57.760 56.048 -0.126 0.000 1.319 68 H CB -0.177 29.521 29.762 -0.107 0.000 1.379 68 H HN 0.397 nan 8.280 nan 0.000 0.501 69 M N -0.105 119.401 119.600 -0.155 0.000 2.108 69 M HA -0.205 4.270 4.480 -0.009 0.000 0.261 69 M C 1.775 177.960 176.300 -0.192 0.000 1.066 69 M CA 1.687 56.850 55.300 -0.228 0.000 1.107 69 M CB -0.344 32.047 32.600 -0.349 0.000 1.356 69 M HN 0.137 nan 8.290 nan 0.000 0.406 70 F N 0.909 120.800 119.950 -0.098 0.000 2.186 70 F HA -0.162 4.359 4.527 -0.010 0.000 0.299 70 F C 2.511 178.485 175.800 0.289 0.000 1.090 70 F CA 1.401 59.453 58.000 0.086 0.000 1.307 70 F CB -0.754 38.190 39.000 -0.094 0.000 1.019 70 F HN 0.283 nan 8.300 nan 0.000 0.489 71 Q N -0.412 119.544 119.800 0.261 0.000 2.084 71 Q HA -0.152 4.183 4.340 -0.009 0.000 0.202 71 Q C 2.396 178.471 176.000 0.125 0.000 0.978 71 Q CA 1.676 57.647 55.803 0.280 0.000 0.844 71 Q CB -0.505 28.271 28.738 0.064 0.000 0.898 71 Q HN 0.245 nan 8.270 nan 0.000 0.426 72 V N 0.268 120.155 119.914 -0.045 0.000 2.343 72 V HA -0.277 3.838 4.120 -0.009 0.000 0.247 72 V C 1.959 178.112 176.094 0.098 0.000 1.051 72 V CA 1.915 64.192 62.300 -0.038 0.000 1.036 72 V CB -0.661 31.088 31.823 -0.124 0.000 0.654 72 V HN 0.414 nan 8.190 nan 0.000 0.451 73 Y N 1.462 121.803 120.300 0.069 0.000 2.128 73 Y HA -0.272 4.273 4.550 -0.009 0.000 0.284 73 Y C 2.725 178.740 175.900 0.191 0.000 1.154 73 Y CA 2.273 60.457 58.100 0.140 0.000 1.149 73 Y CB -0.387 38.173 38.460 0.166 0.000 0.976 73 Y HN 0.090 nan 8.280 nan 0.000 0.505 74 R N -0.235 120.227 120.500 -0.062 0.000 2.081 74 R HA -0.135 4.199 4.340 -0.009 0.000 0.235 74 R C 2.052 178.265 176.300 -0.145 0.000 1.131 74 R CA 1.945 57.888 56.100 -0.261 0.000 0.960 74 R CB -0.513 29.649 30.300 -0.231 0.000 0.856 74 R HN 0.362 nan 8.270 nan 0.000 0.436 75 V N 0.202 120.084 119.914 -0.054 0.000 2.343 75 V HA -0.216 3.899 4.120 -0.009 0.000 0.247 75 V C 2.237 178.322 176.094 -0.014 0.000 1.051 75 V CA 2.090 64.372 62.300 -0.030 0.000 1.036 75 V CB -0.307 31.511 31.823 -0.009 0.000 0.654 75 V HN 0.364 nan 8.190 nan 0.000 0.451 76 S N -0.234 115.462 115.700 -0.007 0.000 2.355 76 S HA -0.169 4.296 4.470 -0.009 0.000 0.222 76 S C 1.787 176.392 174.600 0.008 0.000 1.031 76 S CA 1.751 59.962 58.200 0.018 0.000 0.993 76 S CB -0.485 62.758 63.200 0.071 0.000 0.859 76 S HN 0.605 nan 8.310 nan 0.000 0.453 77 F N 2.725 122.548 119.950 -0.211 0.000 2.095 77 F HA -0.211 4.311 4.527 -0.008 0.000 0.298 77 F C 2.382 178.165 175.800 -0.028 0.000 1.104 77 F CA 1.794 59.681 58.000 -0.188 0.000 1.232 77 F CB -0.938 37.755 39.000 -0.511 0.000 0.987 77 F HN 0.109 nan 8.300 nan 0.000 0.475 78 T N 0.582 115.183 114.554 0.079 0.000 2.708 78 T HA -0.224 4.121 4.350 -0.009 0.000 0.266 78 T C 2.036 176.764 174.700 0.047 0.000 1.037 78 T CA 1.664 63.859 62.100 0.159 0.000 1.146 78 T CB -0.395 68.546 68.868 0.121 0.000 0.865 78 T HN 0.283 nan 8.240 nan 0.000 0.435 79 R N 0.897 121.391 120.500 -0.011 0.000 2.081 79 R HA -0.133 4.202 4.340 -0.009 0.000 0.235 79 R C 1.895 178.141 176.300 -0.090 0.000 1.131 79 R CA 1.795 57.878 56.100 -0.028 0.000 0.960 79 R CB -0.236 30.053 30.300 -0.018 0.000 0.856 79 R HN 0.253 nan 8.270 nan 0.000 0.436 80 D N 0.429 120.742 120.400 -0.145 0.000 2.117 80 D HA -0.149 4.485 4.640 -0.009 0.000 0.197 80 D C 1.859 177.989 176.300 -0.283 0.000 0.987 80 D CA 1.019 54.907 54.000 -0.187 0.000 0.829 80 D CB -0.070 40.619 40.800 -0.184 0.000 0.961 80 D HN 0.226 nan 8.370 nan 0.000 0.460 81 I N 1.104 121.401 120.570 -0.455 0.000 2.252 81 I HA -0.168 3.996 4.170 -0.009 0.000 0.245 81 I C 2.255 178.100 176.117 -0.453 0.000 1.102 81 I CA 0.987 61.928 61.300 -0.599 0.000 1.385 81 I CB -0.963 36.381 38.000 -1.094 0.000 1.064 81 I HN 0.070 nan 8.210 nan 0.000 0.414 82 Q N 0.376 120.012 119.800 -0.274 0.000 2.124 82 Q HA -0.239 4.095 4.340 -0.009 0.000 0.202 82 Q C 2.099 178.047 176.000 -0.087 0.000 0.977 82 Q CA 1.367 57.119 55.803 -0.085 0.000 0.850 82 Q CB -0.248 28.530 28.738 0.068 0.000 0.901 82 Q HN 0.473 nan 8.270 nan 0.000 0.429 83 E N 0.947 121.082 120.200 -0.107 0.000 2.106 83 E HA -0.131 4.213 4.350 -0.009 0.000 0.192 83 E C 1.821 178.347 176.600 -0.124 0.000 0.984 83 E CA 0.436 56.782 56.400 -0.091 0.000 0.806 83 E CB -0.290 29.364 29.700 -0.077 0.000 0.750 83 E HN 0.189 nan 8.360 nan 0.000 0.458 84 L N -0.258 120.863 121.223 -0.171 0.000 2.046 84 L HA -0.110 4.224 4.340 -0.009 0.000 0.208 84 L C 2.207 178.937 176.870 -0.232 0.000 1.077 84 L CA 1.463 56.192 54.840 -0.186 0.000 0.747 84 L CB -0.635 41.303 42.059 -0.201 0.000 0.896 84 L HN 0.103 nan 8.230 nan 0.000 0.432 85 V N 0.291 120.036 119.914 -0.280 0.000 2.343 85 V HA -0.307 3.807 4.120 -0.009 0.000 0.247 85 V C 3.047 178.986 176.094 -0.259 0.000 1.051 85 V CA 2.387 64.474 62.300 -0.354 0.000 1.036 85 V CB -1.538 29.971 31.823 -0.524 0.000 0.654 85 V HN 0.625 nan 8.190 nan 0.000 0.451 86 K N 0.914 121.220 120.400 -0.157 0.000 2.103 86 K HA -0.186 4.129 4.320 -0.009 0.000 0.207 86 K C 1.991 178.528 176.600 -0.104 0.000 1.048 86 K CA 2.314 58.545 56.287 -0.093 0.000 0.930 86 K CB -0.796 31.676 32.500 -0.046 0.000 0.716 86 K HN 0.803 nan 8.250 nan 0.000 0.444 87 M N -1.733 117.794 119.600 -0.121 0.000 2.465 87 M HA 0.322 4.797 4.480 -0.009 0.000 0.249 87 M C 0.980 177.198 176.300 -0.137 0.000 1.130 87 M CA 0.005 55.241 55.300 -0.106 0.000 1.067 87 M CB 0.261 32.811 32.600 -0.084 0.000 1.394 87 M HN 0.113 nan 8.290 nan 0.000 0.483 93 D N -0.203 120.086 120.400 -0.184 0.000 2.744 93 D HA 0.403 5.038 4.640 -0.009 0.000 0.304 93 D C -0.789 175.411 176.300 -0.166 0.000 1.179 93 D CA -0.497 53.357 54.000 -0.242 0.000 1.024 93 D CB 0.902 41.623 40.800 -0.132 0.000 1.453 93 D HN 0.227 nan 8.370 nan 0.000 0.529 94 Y N 0.442 120.752 120.300 0.016 0.000 2.457 94 Y HA 0.283 4.827 4.550 -0.009 0.000 0.341 94 Y C -1.106 174.810 175.900 0.026 0.000 1.240 94 Y CA -0.875 57.252 58.100 0.046 0.000 1.437 94 Y CB 0.030 38.527 38.460 0.061 0.000 1.328 94 Y HN 0.075 nan 8.280 nan 0.000 0.588 95 P HA 0.404 nan 4.420 nan 0.000 0.281 95 P C -1.063 176.365 177.300 0.212 0.000 1.249 95 P CA -0.208 63.049 63.100 0.262 0.000 0.810 95 P CB 1.547 33.330 31.700 0.139 0.000 1.008 96 I N 1.717 122.482 120.570 0.325 0.000 2.465 96 I HA 0.267 4.432 4.170 -0.009 0.000 0.291 96 I C 0.100 176.418 176.117 0.335 0.000 1.014 96 I CA -0.637 60.815 61.300 0.253 0.000 1.093 96 I CB 2.127 40.286 38.000 0.266 0.000 1.267 96 I HN 0.167 nan 8.210 nan 0.000 0.431 97 E N 7.265 127.574 120.200 0.181 0.000 2.176 97 E HA 0.590 4.935 4.350 -0.009 0.000 0.267 97 E C -0.956 175.807 176.600 0.272 0.000 0.893 97 E CA -0.488 56.049 56.400 0.229 0.000 0.761 97 E CB 2.884 32.654 29.700 0.117 0.000 1.133 97 E HN 0.421 nan 8.360 nan 0.000 0.409 98 I N 2.047 122.857 120.570 0.400 0.000 2.545 98 I HA 0.258 4.423 4.170 -0.009 0.000 0.292 98 I C -0.282 176.041 176.117 0.344 0.000 1.040 98 I CA -0.613 60.954 61.300 0.445 0.000 1.068 98 I CB 1.848 40.232 38.000 0.639 0.000 1.251 98 I HN 0.191 nan 8.210 nan 0.000 0.424 99 Q N 5.618 125.600 119.800 0.303 0.000 2.375 99 Q HA 0.707 5.041 4.340 -0.009 0.000 0.271 99 Q C -1.437 174.720 176.000 0.261 0.000 1.074 99 Q CA -0.720 55.226 55.803 0.239 0.000 0.808 99 Q CB 3.610 32.472 28.738 0.207 0.000 1.327 99 Q HN 0.494 nan 8.270 nan 0.000 0.441 100 L N 0.858 122.211 121.223 0.217 0.000 2.381 100 L HA 0.739 5.073 4.340 -0.009 0.000 0.268 100 L C -1.311 175.697 176.870 0.230 0.000 0.997 100 L CA -0.360 54.627 54.840 0.246 0.000 0.818 100 L CB 2.158 44.339 42.059 0.204 0.000 1.310 100 L HN 0.611 nan 8.230 nan 0.000 0.416 101 S N 3.721 119.593 115.700 0.287 0.000 2.756 101 S HA 0.886 5.350 4.470 -0.009 0.000 0.303 101 S C -0.995 173.813 174.600 0.346 0.000 1.135 101 S CA -0.092 58.299 58.200 0.319 0.000 1.066 101 S CB 1.221 64.632 63.200 0.353 0.000 1.008 101 S HN 0.892 nan 8.310 nan 0.000 0.482 102 A N 3.258 126.168 122.820 0.149 0.000 2.475 102 A HA 1.049 5.363 4.320 -0.009 0.000 0.301 102 A C 0.308 177.590 177.584 -0.503 0.000 1.059 102 A CA -0.199 51.721 52.037 -0.195 0.000 0.710 102 A CB 1.376 20.323 19.000 -0.090 0.000 1.288 102 A HN 1.712 nan 8.150 nan 0.000 0.408 103 G N -1.074 107.068 108.800 -1.096 0.000 2.367 103 G HA2 0.575 4.529 3.960 -0.009 0.000 0.272 103 G HA3 0.575 4.529 3.960 -0.009 0.000 0.272 103 G C -0.734 173.683 174.900 -0.806 0.000 1.271 103 G CA 0.340 45.006 45.100 -0.723 0.000 0.893 103 G HN 2.388 nan 8.290 nan 0.000 0.485 104 c N -2.488 116.062 118.600 -0.082 0.000 3.170 104 c HA 0.993 5.557 4.570 -0.009 0.000 0.319 104 c C -0.111 174.160 174.090 0.302 0.000 1.260 104 c CA 0.055 56.459 56.329 0.123 0.000 1.374 104 c CB 0.960 43.510 42.510 0.066 0.000 1.739 104 c HN 1.830 nan 8.230 nan 0.000 0.479 105 E N 2.567 122.880 120.200 0.189 0.000 2.113 105 E HA 0.662 5.006 4.350 -0.009 0.000 0.273 105 E C -0.519 175.844 176.600 -0.396 0.000 0.924 105 E CA -0.591 55.775 56.400 -0.058 0.000 0.764 105 E CB 0.962 30.589 29.700 -0.122 0.000 1.104 105 E HN 0.698 nan 8.360 nan 0.000 0.406 106 M N 2.672 122.125 119.600 -0.246 0.000 2.108 106 M HA 0.446 4.920 4.480 -0.009 0.000 0.354 106 M C -1.058 175.093 176.300 -0.249 0.000 1.229 106 M CA -0.865 54.318 55.300 -0.196 0.000 1.081 106 M CB -0.235 32.369 32.600 0.007 0.000 1.606 106 M HN 0.630 nan 8.290 nan 0.000 0.467 112 S N -0.404 115.421 115.700 0.209 0.000 2.564 112 S HA 0.876 5.340 4.470 -0.009 0.000 0.274 112 S C -0.759 173.962 174.600 0.201 0.000 1.124 112 S CA 0.768 59.046 58.200 0.129 0.000 0.869 112 S CB 1.754 64.983 63.200 0.049 0.000 1.105 112 S HN 2.191 nan 8.310 nan 0.000 0.472 113 E N 0.948 121.263 120.200 0.192 0.000 2.275 113 E HA 0.697 5.041 4.350 -0.009 0.000 0.270 113 E C -0.930 175.799 176.600 0.216 0.000 0.882 113 E CA -0.831 55.712 56.400 0.238 0.000 0.758 113 E CB 1.695 31.625 29.700 0.383 0.000 1.195 113 E HN 0.628 nan 8.360 nan 0.000 0.419 114 S N 0.471 116.260 115.700 0.148 0.000 2.690 114 S HA 0.947 5.411 4.470 -0.009 0.000 0.291 114 S C -0.479 174.225 174.600 0.173 0.000 1.138 114 S CA -0.529 57.709 58.200 0.064 0.000 1.013 114 S CB 0.361 63.532 63.200 -0.050 0.000 1.053 114 S HN 0.878 nan 8.310 nan 0.000 0.539 115 F N -0.355 119.620 119.950 0.042 0.000 2.645 115 F HA 0.807 5.328 4.527 -0.011 0.000 0.310 115 F C -1.484 174.232 175.800 -0.141 0.000 1.102 115 F CA -1.264 56.699 58.000 -0.062 0.000 0.952 115 F CB 1.248 40.150 39.000 -0.163 0.000 1.326 115 F HN 0.454 nan 8.300 nan 0.000 0.456 116 L N 3.704 124.902 121.223 -0.041 0.000 2.611 116 L HA 0.463 4.797 4.340 -0.009 0.000 0.263 116 L C -1.811 175.178 176.870 0.199 0.000 0.969 116 L CA -0.286 54.582 54.840 0.046 0.000 0.894 116 L CB 0.974 43.073 42.059 0.067 0.000 1.229 116 L HN 0.800 nan 8.230 nan 0.000 0.416 117 H N 3.414 122.761 119.070 0.462 0.000 2.524 117 H HA 0.666 5.216 4.556 -0.011 0.000 0.353 117 H C -0.865 174.732 175.328 0.448 0.000 1.136 117 H CA -0.678 55.650 56.048 0.466 0.000 1.193 117 H CB 2.586 32.472 29.762 0.207 0.000 1.558 117 H HN 0.244 nan 8.280 nan 0.000 0.515 118 V N 1.336 121.642 119.914 0.653 0.000 2.531 118 V HA 0.645 4.759 4.120 -0.009 0.000 0.301 118 V C 0.035 176.413 176.094 0.475 0.000 1.034 118 V CA -0.907 61.689 62.300 0.494 0.000 0.865 118 V CB 1.555 33.639 31.823 0.434 0.000 0.995 118 V HN 0.959 nan 8.190 nan 0.000 0.424 119 A N 4.241 127.302 122.820 0.402 0.000 2.340 119 A HA 0.919 5.233 4.320 -0.009 0.000 0.331 119 A C -1.328 176.488 177.584 0.386 0.000 1.140 119 A CA -0.462 51.794 52.037 0.364 0.000 0.801 119 A CB 1.344 20.518 19.000 0.290 0.000 1.234 119 A HN 0.883 nan 8.150 nan 0.000 0.469 120 F N 1.848 121.911 119.950 0.188 0.000 2.493 120 F HA 0.442 4.964 4.527 -0.010 0.000 0.329 120 F C 0.445 176.347 175.800 0.169 0.000 1.126 120 F CA -0.422 57.690 58.000 0.187 0.000 0.937 120 F CB 1.517 40.620 39.000 0.171 0.000 1.146 120 F HN 0.712 nan 8.300 nan 0.000 0.442 121 Q N 4.250 123.803 119.800 -0.413 0.000 2.457 121 Q HA -0.215 4.119 4.340 -0.009 0.000 0.283 121 Q C 1.075 177.027 176.000 -0.079 0.000 1.234 121 Q CA 1.306 56.904 55.803 -0.341 0.000 0.877 121 Q CB -2.102 26.302 28.738 -0.556 0.000 1.250 121 Q HN 1.640 nan 8.270 nan 0.000 0.481 122 G N -0.447 108.367 108.800 0.023 0.000 2.159 122 G HA2 -0.358 3.596 3.960 -0.009 0.000 0.256 122 G HA3 -0.358 3.596 3.960 -0.009 0.000 0.256 122 G C 0.012 174.973 174.900 0.102 0.000 0.977 122 G CA 0.774 45.917 45.100 0.071 0.000 0.652 122 G HN 0.415 nan 8.290 nan 0.000 0.531 123 K N -0.353 120.128 120.400 0.135 0.000 2.345 123 K HA 0.584 4.898 4.320 -0.009 0.000 0.255 123 K C -0.126 176.623 176.600 0.248 0.000 0.934 123 K CA -1.278 55.110 56.287 0.168 0.000 0.801 123 K CB 0.910 33.494 32.500 0.140 0.000 1.137 123 K HN 0.136 nan 8.250 nan 0.000 0.424 124 Y N 4.787 125.141 120.300 0.090 0.000 2.632 124 Y HA 0.090 4.635 4.550 -0.007 0.000 0.329 124 Y C 0.436 176.387 175.900 0.085 0.000 1.174 124 Y CA 0.345 58.500 58.100 0.091 0.000 1.469 124 Y CB 0.580 39.056 38.460 0.026 0.000 1.242 124 Y HN 0.389 nan 8.280 nan 0.000 0.540 125 V N 3.482 123.357 119.914 -0.064 0.000 3.431 125 V HA 0.407 4.521 4.120 -0.009 0.000 0.255 125 V C -0.243 175.694 176.094 -0.262 0.000 1.403 125 V CA 0.157 62.338 62.300 -0.199 0.000 1.101 125 V CB 0.156 31.940 31.823 -0.065 0.000 0.891 125 V HN 0.394 nan 8.190 nan 0.000 0.446 126 V N 2.131 121.982 119.914 -0.105 0.000 2.888 126 V HA 0.695 4.809 4.120 -0.009 0.000 0.309 126 V C -0.718 175.598 176.094 0.370 0.000 1.114 126 V CA -0.650 61.710 62.300 0.100 0.000 0.940 126 V CB 2.434 34.370 31.823 0.188 0.000 1.021 126 V HN 0.827 nan 8.190 nan 0.000 0.426 127 R N 2.622 123.371 120.500 0.415 0.000 2.837 127 R HA 0.721 5.055 4.340 -0.009 0.000 0.271 127 R C -1.613 174.993 176.300 0.511 0.000 0.993 127 R CA -0.690 55.765 56.100 0.591 0.000 0.931 127 R CB 1.996 32.684 30.300 0.647 0.000 1.206 127 R HN 0.462 nan 8.270 nan 0.000 0.474 128 F N 1.962 122.034 119.950 0.203 0.000 2.394 128 F HA 0.461 4.982 4.527 -0.010 0.000 0.340 128 F C -0.932 174.961 175.800 0.154 0.000 1.105 128 F CA -0.189 57.719 58.000 -0.153 0.000 1.124 128 F CB 1.258 39.887 39.000 -0.619 0.000 1.145 128 F HN 0.536 nan 8.300 nan 0.000 0.505 129 W N 8.160 129.114 121.300 -0.578 0.000 2.802 129 W HA 0.410 5.063 4.660 -0.012 0.000 0.331 129 W C 0.150 176.443 176.519 -0.378 0.000 1.021 129 W CA -0.097 57.091 57.345 -0.261 0.000 1.259 129 W CB 1.462 30.858 29.460 -0.106 0.000 1.323 129 W HN 0.947 nan 8.180 nan 0.000 0.432 130 G N 2.963 111.386 108.800 -0.628 0.000 4.766 130 G HA2 -0.415 3.539 3.960 -0.009 0.000 0.314 130 G HA3 -0.415 3.539 3.960 -0.009 0.000 0.314 130 G C 0.673 175.418 174.900 -0.259 0.000 1.427 130 G CA 1.919 46.730 45.100 -0.481 0.000 1.024 130 G HN 1.106 nan 8.290 nan 0.000 0.754 131 T N -2.198 112.138 114.554 -0.363 0.000 3.087 131 T HA 0.633 4.977 4.350 -0.009 0.000 0.283 131 T C 0.413 174.860 174.700 -0.421 0.000 0.956 131 T CA 1.354 63.329 62.100 -0.208 0.000 0.894 131 T CB 0.231 69.054 68.868 -0.075 0.000 1.160 131 T HN 2.112 nan 8.240 nan 0.000 0.532 132 S N -0.665 114.467 115.700 -0.946 0.000 2.625 132 S HA 0.706 5.171 4.470 -0.009 0.000 0.271 132 S C -1.658 172.402 174.600 -0.900 0.000 1.161 132 S CA -1.307 56.474 58.200 -0.698 0.000 0.820 132 S CB 0.458 63.550 63.200 -0.180 0.000 1.137 132 S HN 0.376 nan 8.310 nan 0.000 0.470 133 W N 1.204 122.405 121.300 -0.165 0.000 2.261 133 W HA 0.587 5.242 4.660 -0.008 0.000 0.323 133 W C 0.522 177.037 176.519 -0.007 0.000 1.243 133 W CA -0.150 57.209 57.345 0.023 0.000 1.210 133 W CB 0.542 30.098 29.460 0.159 0.000 1.149 133 W HN 0.609 nan 8.180 nan 0.000 0.562 134 Q N 1.089 121.043 119.800 0.257 0.000 2.359 134 Q HA 0.343 4.677 4.340 -0.009 0.000 0.274 134 Q C -0.289 175.759 176.000 0.081 0.000 1.074 134 Q CA -0.959 54.914 55.803 0.117 0.000 0.810 134 Q CB 2.357 31.125 28.738 0.050 0.000 1.342 134 Q HN 0.504 nan 8.270 nan 0.000 0.427 135 T N -1.837 112.713 114.554 -0.007 0.000 2.910 135 T HA 0.472 4.816 4.350 -0.009 0.000 0.293 135 T C 0.493 175.112 174.700 -0.135 0.000 1.015 135 T CA -0.801 61.243 62.100 -0.093 0.000 1.094 135 T CB 0.738 69.524 68.868 -0.137 0.000 0.968 135 T HN 0.419 nan 8.240 nan 0.000 0.521 136 V N -0.637 119.142 119.914 -0.226 0.000 2.743 136 V HA 0.601 4.716 4.120 -0.009 0.000 0.301 136 V C -2.715 173.269 176.094 -0.183 0.000 1.057 136 V CA -2.716 59.432 62.300 -0.253 0.000 1.006 136 V CB 0.131 31.672 31.823 -0.470 0.000 1.024 136 V HN 0.726 nan 8.190 nan 0.000 0.473 137 P HA 0.358 nan 4.420 nan 0.000 0.265 137 P C 0.927 178.170 177.300 -0.094 0.000 1.193 137 P CA 1.615 64.656 63.100 -0.099 0.000 0.765 137 P CB 0.779 32.433 31.700 -0.076 0.000 0.823 138 G N 1.607 110.357 108.800 -0.083 0.000 2.195 138 G HA2 -0.167 3.788 3.960 -0.009 0.000 0.246 138 G HA3 -0.167 3.788 3.960 -0.009 0.000 0.246 138 G C 0.469 175.318 174.900 -0.086 0.000 0.984 138 G CA -0.038 45.022 45.100 -0.067 0.000 0.633 138 G HN 0.848 nan 8.290 nan 0.000 0.525 139 A N 0.953 123.692 122.820 -0.134 0.000 2.425 139 A HA 0.633 4.947 4.320 -0.009 0.000 0.242 139 A C -1.261 176.191 177.584 -0.218 0.000 1.077 139 A CA -0.269 51.658 52.037 -0.182 0.000 0.781 139 A CB -0.084 18.771 19.000 -0.241 0.000 1.020 139 A HN 0.240 nan 8.150 nan 0.000 0.494 140 P HA 0.091 nan 4.420 nan 0.000 0.268 140 P C 0.857 177.888 177.300 -0.448 0.000 1.205 140 P CA 0.347 63.243 63.100 -0.341 0.000 0.771 140 P CB 0.771 32.164 31.700 -0.512 0.000 0.858 141 S N 2.252 117.823 115.700 -0.215 0.000 2.474 141 S HA -0.116 4.349 4.470 -0.009 0.000 0.235 141 S C 1.550 176.079 174.600 -0.119 0.000 0.997 141 S CA 0.127 58.240 58.200 -0.145 0.000 0.949 141 S CB -1.012 62.162 63.200 -0.043 0.000 0.766 141 S HN 0.729 nan 8.310 nan 0.000 0.517 142 W N 1.115 122.374 121.300 -0.069 0.000 2.525 142 W HA 0.161 4.816 4.660 -0.009 0.000 0.259 142 W C 1.074 177.524 176.519 -0.114 0.000 1.253 142 W CA -0.195 57.098 57.345 -0.088 0.000 1.262 142 W CB -0.710 28.692 29.460 -0.096 0.000 1.122 142 W HN 0.275 nan 8.180 nan 0.000 0.607 143 L N 1.196 122.027 121.223 -0.653 0.000 2.376 143 L HA -0.133 4.202 4.340 -0.009 0.000 0.219 143 L C 2.179 178.907 176.870 -0.236 0.000 1.133 143 L CA 1.028 55.519 54.840 -0.581 0.000 0.816 143 L CB -0.595 40.970 42.059 -0.822 0.000 0.933 143 L HN -0.204 nan 8.230 nan 0.000 0.449 144 D N 0.026 120.326 120.400 -0.166 0.000 2.104 144 D HA -0.216 4.419 4.640 -0.009 0.000 0.194 144 D C 2.018 178.294 176.300 -0.039 0.000 0.994 144 D CA 1.150 55.098 54.000 -0.087 0.000 0.830 144 D CB -0.100 40.663 40.800 -0.062 0.000 0.959 144 D HN 0.117 nan 8.370 nan 0.000 0.452 145 L N 0.916 122.132 121.223 -0.012 0.000 1.994 145 L HA -0.051 4.283 4.340 -0.009 0.000 0.208 145 L C -1.002 175.866 176.870 -0.003 0.000 1.071 145 L CA 1.876 56.718 54.840 0.005 0.000 0.745 145 L CB -1.550 40.522 42.059 0.021 0.000 0.892 145 L HN -0.021 nan 8.230 nan 0.000 0.431 146 P HA -0.168 nan 4.420 nan 0.000 0.216 146 P C 2.052 179.318 177.300 -0.057 0.000 1.150 146 P CA 1.390 64.474 63.100 -0.027 0.000 0.837 146 P CB -0.110 31.582 31.700 -0.013 0.000 0.786 147 I N 0.011 120.544 120.570 -0.062 0.000 2.315 147 I HA -0.191 3.974 4.170 -0.009 0.000 0.248 147 I C 2.325 178.454 176.117 0.020 0.000 1.117 147 I CA 1.445 62.721 61.300 -0.040 0.000 1.404 147 I CB -1.177 36.811 38.000 -0.020 0.000 1.071 147 I HN 0.095 nan 8.210 nan 0.000 0.419 148 K N 1.244 121.653 120.400 0.016 0.000 2.026 148 K HA -0.153 4.161 4.320 -0.009 0.000 0.208 148 K C 2.106 178.730 176.600 0.039 0.000 1.048 148 K CA 1.504 57.811 56.287 0.034 0.000 0.929 148 K CB 0.059 32.571 32.500 0.020 0.000 0.713 148 K HN 0.102 nan 8.250 nan 0.000 0.439 149 V N 1.657 121.580 119.914 0.016 0.000 2.358 149 V HA -0.232 3.883 4.120 -0.009 0.000 0.246 149 V C 2.352 178.462 176.094 0.026 0.000 1.047 149 V CA 1.397 63.706 62.300 0.015 0.000 1.035 149 V CB -0.456 31.365 31.823 -0.004 0.000 0.658 149 V HN 0.352 nan 8.190 nan 0.000 0.452 150 L N 0.866 122.087 121.223 -0.003 0.000 2.042 150 L HA -0.143 4.192 4.340 -0.009 0.000 0.210 150 L C 2.130 179.091 176.870 0.153 0.000 1.076 150 L CA 1.901 56.736 54.840 -0.009 0.000 0.749 150 L CB -1.077 40.845 42.059 -0.229 0.000 0.893 150 L HN 0.305 nan 8.230 nan 0.000 0.432 151 N N -0.172 118.644 118.700 0.194 0.000 2.364 151 N HA -0.072 4.663 4.740 -0.009 0.000 0.183 151 N C 1.674 177.288 175.510 0.174 0.000 1.022 151 N CA 1.149 54.355 53.050 0.260 0.000 0.883 151 N CB -0.159 38.454 38.487 0.210 0.000 0.965 151 N HN 0.517 nan 8.380 nan 0.000 0.438 152 A N 0.026 122.917 122.820 0.119 0.000 2.119 152 A HA -0.068 4.246 4.320 -0.009 0.000 0.216 152 A C 0.829 178.471 177.584 0.097 0.000 1.152 152 A CA 0.332 52.422 52.037 0.090 0.000 0.708 152 A CB -0.062 18.974 19.000 0.061 0.000 0.805 152 A HN 0.059 nan 8.150 nan 0.000 0.460 153 D N 0.315 120.789 120.400 0.123 0.000 2.508 153 D HA 0.134 4.769 4.640 -0.009 0.000 0.224 153 D C 0.944 177.334 176.300 0.150 0.000 1.171 153 D CA -0.136 53.938 54.000 0.123 0.000 1.006 153 D CB 0.313 41.190 40.800 0.127 0.000 1.073 153 D HN 0.168 nan 8.370 nan 0.000 0.513 154 Q N 1.987 121.855 119.800 0.113 0.000 2.224 154 Q HA -0.046 4.289 4.340 -0.009 0.000 0.203 154 Q C 1.947 178.003 176.000 0.093 0.000 0.970 154 Q CA 1.004 56.871 55.803 0.107 0.000 0.865 154 Q CB -0.346 28.437 28.738 0.075 0.000 0.922 154 Q HN 0.622 nan 8.270 nan 0.000 0.445 155 G N 0.340 109.188 108.800 0.080 0.000 2.459 155 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.217 155 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.217 155 G C 1.511 176.453 174.900 0.069 0.000 1.183 155 G CA 1.498 46.635 45.100 0.062 0.000 0.776 155 G HN 0.339 nan 8.290 nan 0.000 0.552 156 T N 0.447 115.071 114.554 0.117 0.000 2.746 156 T HA -0.119 4.225 4.350 -0.009 0.000 0.267 156 T C 2.665 177.446 174.700 0.135 0.000 1.039 156 T CA 1.602 63.791 62.100 0.149 0.000 1.142 156 T CB -0.327 68.689 68.868 0.248 0.000 0.866 156 T HN 0.320 nan 8.240 nan 0.000 0.444 157 S N 0.892 116.711 115.700 0.198 0.000 2.359 157 S HA -0.127 4.338 4.470 -0.009 0.000 0.224 157 S C 2.377 177.009 174.600 0.054 0.000 1.035 157 S CA 1.483 59.801 58.200 0.196 0.000 1.018 157 S CB -0.532 62.817 63.200 0.248 0.000 0.876 157 S HN 0.529 nan 8.310 nan 0.000 0.448 158 A N 0.246 123.091 122.820 0.040 0.000 1.930 158 A HA -0.033 4.281 4.320 -0.009 0.000 0.217 158 A C 2.349 179.891 177.584 -0.069 0.000 1.175 158 A CA 2.136 54.170 52.037 -0.005 0.000 0.627 158 A CB -1.452 17.551 19.000 0.005 0.000 0.815 158 A HN 0.588 nan 8.150 nan 0.000 0.443 159 T N -0.272 114.234 114.554 -0.079 0.000 2.720 159 T HA -0.129 4.215 4.350 -0.009 0.000 0.268 159 T C 1.868 176.433 174.700 -0.225 0.000 1.037 159 T CA 1.691 63.710 62.100 -0.134 0.000 1.144 159 T CB -0.400 68.399 68.868 -0.114 0.000 0.864 159 T HN 0.163 nan 8.240 nan 0.000 0.444 160 V N 1.447 121.175 119.914 -0.311 0.000 2.358 160 V HA -0.189 3.926 4.120 -0.009 0.000 0.246 160 V C 2.616 178.400 176.094 -0.516 0.000 1.047 160 V CA 1.560 63.534 62.300 -0.543 0.000 1.035 160 V CB -0.700 30.526 31.823 -0.996 0.000 0.658 160 V HN 0.506 nan 8.190 nan 0.000 0.452 161 Q N -0.542 119.035 119.800 -0.373 0.000 2.061 161 Q HA -0.244 4.090 4.340 -0.009 0.000 0.204 161 Q C 2.295 178.213 176.000 -0.137 0.000 0.984 161 Q CA 2.013 57.717 55.803 -0.164 0.000 0.846 161 Q CB -0.294 28.428 28.738 -0.027 0.000 0.902 161 Q HN 0.599 nan 8.270 nan 0.000 0.421 162 M N -0.049 119.470 119.600 -0.135 0.000 2.086 162 M HA -0.175 4.300 4.480 -0.009 0.000 0.261 162 M C 2.246 178.470 176.300 -0.127 0.000 1.067 162 M CA 1.125 56.358 55.300 -0.111 0.000 1.116 162 M CB -0.406 32.130 32.600 -0.106 0.000 1.348 162 M HN 0.205 nan 8.290 nan 0.000 0.407 163 L N 0.663 121.780 121.223 -0.176 0.000 2.083 163 L HA -0.126 4.208 4.340 -0.009 0.000 0.209 163 L C 2.058 178.852 176.870 -0.126 0.000 1.083 163 L CA 1.710 56.449 54.840 -0.168 0.000 0.752 163 L CB -0.306 41.615 42.059 -0.231 0.000 0.899 163 L HN 0.240 nan 8.230 nan 0.000 0.433 164 L N -1.137 119.991 121.223 -0.159 0.000 2.102 164 L HA -0.056 4.278 4.340 -0.009 0.000 0.202 164 L C 2.098 178.922 176.870 -0.076 0.000 1.076 164 L CA 0.773 55.538 54.840 -0.125 0.000 0.761 164 L CB -0.622 41.347 42.059 -0.149 0.000 0.921 164 L HN 0.263 nan 8.230 nan 0.000 0.444 165 N N -0.290 118.366 118.700 -0.074 0.000 2.250 165 N HA -0.114 4.620 4.740 -0.009 0.000 0.181 165 N C 1.085 176.575 175.510 -0.034 0.000 1.017 165 N CA 1.129 54.150 53.050 -0.048 0.000 0.866 165 N CB 0.005 38.463 38.487 -0.049 0.000 0.985 165 N HN 0.284 nan 8.380 nan 0.000 0.429 166 D N -1.564 118.811 120.400 -0.041 0.000 3.084 166 D HA 0.119 4.753 4.640 -0.009 0.000 0.294 166 D C 1.671 177.961 176.300 -0.017 0.000 1.165 166 D CA 0.882 54.866 54.000 -0.028 0.000 1.008 166 D CB -0.623 40.156 40.800 -0.035 0.000 1.266 166 D HN -0.018 nan 8.370 nan 0.000 0.449 167 T N 0.591 115.127 114.554 -0.029 0.000 2.737 167 T HA -0.150 4.195 4.350 -0.009 0.000 0.265 167 T C 2.110 176.833 174.700 0.039 0.000 1.038 167 T CA 1.075 63.170 62.100 -0.009 0.000 1.144 167 T CB -0.617 68.218 68.868 -0.054 0.000 0.866 167 T HN 0.189 nan 8.240 nan 0.000 0.434 168 c N 2.611 121.227 118.600 0.028 0.000 2.418 168 c HA -0.046 4.518 4.570 -0.009 0.000 0.280 168 c C -0.107 173.982 174.090 -0.002 0.000 1.223 168 c CA 1.107 57.467 56.329 0.053 0.000 1.736 168 c CB -1.174 41.366 42.510 0.050 0.000 2.056 168 c HN 0.431 nan 8.230 nan 0.000 0.459 169 P HA -0.092 nan 4.420 nan 0.000 0.218 169 P C 1.716 178.999 177.300 -0.028 0.000 1.149 169 P CA 1.304 64.389 63.100 -0.025 0.000 0.817 169 P CB -0.395 31.302 31.700 -0.005 0.000 0.785 170 L N -1.067 120.161 121.223 0.008 0.000 2.017 170 L HA -0.099 4.235 4.340 -0.009 0.000 0.208 170 L C 2.423 179.324 176.870 0.051 0.000 1.073 170 L CA 1.801 56.656 54.840 0.026 0.000 0.745 170 L CB -1.596 40.489 42.059 0.044 0.000 0.894 170 L HN -0.209 nan 8.230 nan 0.000 0.432 171 F N -0.435 119.449 119.950 -0.110 0.000 2.113 171 F HA -0.140 4.383 4.527 -0.007 0.000 0.297 171 F C 2.186 177.852 175.800 -0.224 0.000 1.103 171 F CA 1.848 59.769 58.000 -0.133 0.000 1.248 171 F CB -0.714 38.206 39.000 -0.133 0.000 0.999 171 F HN -0.056 nan 8.300 nan 0.000 0.475 172 V N 1.072 120.745 119.914 -0.403 0.000 2.407 172 V HA -0.280 3.835 4.120 -0.009 0.000 0.248 172 V C 2.533 178.428 176.094 -0.331 0.000 1.055 172 V CA 2.040 64.034 62.300 -0.511 0.000 1.049 172 V CB -0.728 30.853 31.823 -0.404 0.000 0.662 172 V HN 0.262 nan 8.190 nan 0.000 0.455 173 R N 0.261 120.639 120.500 -0.203 0.000 2.091 173 R HA -0.151 4.184 4.340 -0.009 0.000 0.238 173 R C 2.458 178.648 176.300 -0.184 0.000 1.136 173 R CA 1.636 57.643 56.100 -0.154 0.000 0.959 173 R CB -0.826 29.422 30.300 -0.087 0.000 0.856 173 R HN 0.602 nan 8.270 nan 0.000 0.437 174 G N 0.870 109.554 108.800 -0.192 0.000 2.403 174 G HA2 -0.179 3.776 3.960 -0.009 0.000 0.216 174 G HA3 -0.179 3.776 3.960 -0.009 0.000 0.216 174 G C 1.472 176.215 174.900 -0.261 0.000 1.154 174 G CA 0.190 45.182 45.100 -0.181 0.000 0.784 174 G HN 0.112 nan 8.290 nan 0.000 0.538 175 L N -0.034 120.950 121.223 -0.398 0.000 2.046 175 L HA -0.033 4.301 4.340 -0.009 0.000 0.208 175 L C 2.900 179.536 176.870 -0.390 0.000 1.077 175 L CA 0.633 55.271 54.840 -0.336 0.000 0.747 175 L CB -0.393 41.433 42.059 -0.389 0.000 0.896 175 L HN 0.193 nan 8.230 nan 0.000 0.432 176 L N -0.461 120.528 121.223 -0.390 0.000 2.046 176 L HA -0.239 4.096 4.340 -0.009 0.000 0.208 176 L C 2.635 179.280 176.870 -0.375 0.000 1.077 176 L CA 1.469 56.051 54.840 -0.429 0.000 0.747 176 L CB -0.550 41.299 42.059 -0.350 0.000 0.896 176 L HN 0.345 nan 8.230 nan 0.000 0.432 177 E N 0.524 120.556 120.200 -0.279 0.000 2.031 177 E HA -0.247 4.098 4.350 -0.009 0.000 0.193 177 E C 2.230 178.666 176.600 -0.273 0.000 0.994 177 E CA 1.305 57.568 56.400 -0.228 0.000 0.800 177 E CB -0.048 29.559 29.700 -0.155 0.000 0.752 177 E HN 0.422 nan 8.360 nan 0.000 0.447 178 A N 0.436 123.090 122.820 -0.277 0.000 1.930 178 A HA -0.036 4.279 4.320 -0.009 0.000 0.217 178 A C 2.229 179.506 177.584 -0.512 0.000 1.175 178 A CA 1.513 53.403 52.037 -0.246 0.000 0.627 178 A CB -0.641 18.302 19.000 -0.095 0.000 0.815 178 A HN 0.417 nan 8.150 nan 0.000 0.443 179 G N -0.982 107.226 108.800 -0.987 0.000 3.141 179 G HA2 0.074 4.029 3.960 -0.009 0.000 0.218 179 G HA3 0.074 4.029 3.960 -0.009 0.000 0.218 179 G C 1.197 175.430 174.900 -1.111 0.000 1.170 179 G CA 0.597 44.437 45.100 -2.099 0.000 0.769 179 G HN 0.561 nan 8.290 nan 0.000 0.546 180 K N 1.542 121.563 120.400 -0.632 0.000 2.059 180 K HA -0.226 4.089 4.320 -0.009 0.000 0.212 180 K C 2.689 179.130 176.600 -0.265 0.000 1.050 180 K CA 2.089 58.154 56.287 -0.370 0.000 0.927 180 K CB -0.157 32.196 32.500 -0.244 0.000 0.714 180 K HN 0.399 nan 8.250 nan 0.000 0.447 181 S N 0.155 115.706 115.700 -0.248 0.000 2.402 181 S HA -0.129 4.335 4.470 -0.009 0.000 0.229 181 S C 1.448 175.992 174.600 -0.094 0.000 1.021 181 S CA 1.348 59.471 58.200 -0.128 0.000 0.974 181 S CB -0.165 62.982 63.200 -0.088 0.000 0.800 181 S HN 0.309 nan 8.310 nan 0.000 0.484 182 D N 1.776 122.083 120.400 -0.155 0.000 2.137 182 D HA 0.139 4.773 4.640 -0.009 0.000 0.202 182 D C 1.969 178.264 176.300 -0.010 0.000 0.970 182 D CA 0.744 54.722 54.000 -0.037 0.000 0.837 182 D CB -0.384 40.508 40.800 0.154 0.000 0.981 182 D HN 0.363 nan 8.370 nan 0.000 0.475 183 L N 0.671 121.841 121.223 -0.090 0.000 2.131 183 L HA -0.101 4.233 4.340 -0.009 0.000 0.210 183 L C 1.668 178.665 176.870 0.212 0.000 1.092 183 L CA 1.150 56.034 54.840 0.073 0.000 0.759 183 L CB -0.193 41.789 42.059 -0.129 0.000 0.903 183 L HN -0.024 nan 8.230 nan 0.000 0.435 184 E N 0.172 120.433 120.200 0.101 0.000 2.463 184 E HA 0.011 4.355 4.350 -0.009 0.000 0.193 184 E C 0.249 176.942 176.600 0.155 0.000 1.041 184 E CA -0.250 56.229 56.400 0.133 0.000 0.879 184 E CB 0.292 30.026 29.700 0.057 0.000 0.997 184 E HN 0.408 nan 8.360 nan 0.000 0.478 185 K N 1.319 121.819 120.400 0.167 0.000 2.440 185 K HA 0.021 4.336 4.320 -0.009 0.000 0.270 185 K C -0.042 176.737 176.600 0.298 0.000 0.980 185 K CA 0.294 56.681 56.287 0.166 0.000 0.953 185 K CB 0.637 33.178 32.500 0.069 0.000 0.925 185 K HN -0.213 nan 8.250 nan 0.000 0.497 186 Q N 2.026 121.970 119.800 0.240 0.000 2.310 186 Q HA 0.253 4.588 4.340 -0.009 0.000 0.270 186 Q C -1.053 175.111 176.000 0.274 0.000 1.025 186 Q CA -0.615 55.367 55.803 0.298 0.000 0.772 186 Q CB 2.260 31.126 28.738 0.214 0.000 1.253 186 Q HN 0.637 nan 8.270 nan 0.000 0.450 187 E N 1.804 122.213 120.200 0.349 0.000 2.222 187 E HA 0.368 4.712 4.350 -0.009 0.000 0.267 187 E C -0.723 176.024 176.600 0.245 0.000 0.884 187 E CA -0.679 55.875 56.400 0.257 0.000 0.764 187 E CB 2.301 32.139 29.700 0.231 0.000 1.169 187 E HN 0.273 nan 8.360 nan 0.000 0.413 188 K N 3.124 123.634 120.400 0.183 0.000 2.249 188 K HA 0.273 4.587 4.320 -0.009 0.000 0.280 188 K C -2.156 174.528 176.600 0.140 0.000 1.033 188 K CA -1.593 54.784 56.287 0.151 0.000 0.946 188 K CB 0.494 33.075 32.500 0.135 0.000 1.005 188 K HN 0.208 nan 8.250 nan 0.000 0.469 189 P HA 0.042 nan 4.420 nan 0.000 0.271 189 P C -0.637 176.759 177.300 0.160 0.000 1.218 189 P CA -0.259 62.941 63.100 0.166 0.000 0.780 189 P CB 0.787 32.480 31.700 -0.011 0.000 0.901 190 V N 1.868 121.918 119.914 0.227 0.000 2.604 190 V HA 0.688 4.802 4.120 -0.009 0.000 0.305 190 V C 0.282 176.565 176.094 0.316 0.000 1.043 190 V CA -0.666 61.777 62.300 0.238 0.000 0.888 190 V CB 1.608 33.576 31.823 0.242 0.000 0.995 190 V HN 0.813 nan 8.190 nan 0.000 0.429 191 A N 4.107 127.087 122.820 0.267 0.000 2.384 191 A HA 1.045 5.359 4.320 -0.009 0.000 0.312 191 A C -1.335 176.501 177.584 0.421 0.000 1.113 191 A CA -0.624 51.541 52.037 0.214 0.000 0.779 191 A CB 1.589 20.593 19.000 0.007 0.000 1.307 191 A HN 1.306 nan 8.150 nan 0.000 0.436 192 W N 0.048 121.405 121.300 0.095 0.000 3.074 192 W HA 0.699 5.354 4.660 -0.008 0.000 0.332 192 W C -2.352 174.317 176.519 0.250 0.000 1.253 192 W CA -0.978 56.440 57.345 0.121 0.000 1.180 192 W CB 0.774 30.280 29.460 0.077 0.000 1.445 192 W HN 0.549 nan 8.180 nan 0.000 0.573 193 L N 3.483 124.970 121.223 0.440 0.000 2.334 193 L HA 0.842 5.177 4.340 -0.009 0.000 0.273 193 L C 0.277 177.510 176.870 0.605 0.000 1.013 193 L CA -0.867 54.270 54.840 0.495 0.000 0.816 193 L CB 1.772 44.171 42.059 0.568 0.000 1.278 193 L HN 0.739 nan 8.230 nan 0.000 0.431 194 S N 0.586 116.703 115.700 0.694 0.000 2.705 194 S HA 0.870 5.334 4.470 -0.009 0.000 0.280 194 S C -0.843 174.117 174.600 0.599 0.000 1.174 194 S CA -0.458 58.126 58.200 0.641 0.000 0.823 194 S CB 2.050 65.607 63.200 0.594 0.000 1.162 194 S HN 0.741 nan 8.310 nan 0.000 0.487 195 S N -0.539 115.443 115.700 0.470 0.000 2.579 195 S HA 0.779 5.244 4.470 -0.009 0.000 0.272 195 S C -1.596 173.107 174.600 0.171 0.000 1.141 195 S CA -0.743 57.598 58.200 0.235 0.000 0.843 195 S CB 1.274 64.567 63.200 0.156 0.000 1.122 195 S HN 1.203 nan 8.310 nan 0.000 0.468 196 V N 2.776 122.738 119.914 0.079 0.000 2.483 196 V HA 0.548 4.662 4.120 -0.009 0.000 0.297 196 V C -2.328 173.785 176.094 0.033 0.000 1.027 196 V CA -1.809 60.532 62.300 0.068 0.000 0.855 196 V CB 1.363 33.220 31.823 0.057 0.000 0.995 196 V HN 0.856 nan 8.190 nan 0.000 0.424 204 R N 1.131 121.626 120.500 -0.009 0.000 2.707 204 R HA 0.277 4.612 4.340 -0.009 0.000 0.272 204 R C -0.927 175.285 176.300 -0.147 0.000 1.011 204 R CA -0.877 55.182 56.100 -0.069 0.000 0.893 204 R CB 3.008 33.246 30.300 -0.104 0.000 1.233 204 R HN 0.475 nan 8.270 nan 0.000 0.464 205 Q N 2.724 122.443 119.800 -0.135 0.000 2.331 205 Q HA 0.340 4.674 4.340 -0.009 0.000 0.257 205 Q C -0.946 174.897 176.000 -0.261 0.000 0.957 205 Q CA -0.465 55.224 55.803 -0.188 0.000 0.923 205 Q CB 0.870 29.546 28.738 -0.104 0.000 1.212 205 Q HN 0.467 nan 8.270 nan 0.000 0.443 206 L N 3.779 124.716 121.223 -0.476 0.000 2.397 206 L HA 0.405 4.740 4.340 -0.009 0.000 0.271 206 L C -0.527 176.221 176.870 -0.202 0.000 1.148 206 L CA -0.733 53.763 54.840 -0.574 0.000 0.825 206 L CB 1.063 42.382 42.059 -1.233 0.000 1.117 206 L HN 0.401 nan 8.230 nan 0.000 0.456 207 V N 2.031 122.002 119.914 0.095 0.000 2.483 207 V HA 0.203 4.317 4.120 -0.009 0.000 0.297 207 V C -0.401 175.751 176.094 0.097 0.000 1.027 207 V CA -0.624 61.700 62.300 0.041 0.000 0.855 207 V CB 1.902 33.624 31.823 -0.167 0.000 0.995 207 V HN 0.907 nan 8.190 nan 0.000 0.424 208 c N 6.606 125.203 118.600 -0.006 0.000 2.239 208 c HA 0.538 5.102 4.570 -0.009 0.000 0.325 208 c C 0.192 173.959 174.090 -0.538 0.000 1.231 208 c CA -0.357 55.798 56.329 -0.290 0.000 1.652 208 c CB -1.021 41.115 42.510 -0.623 0.000 2.284 208 c HN 0.913 nan 8.230 nan 0.000 0.499 209 H N 4.048 122.735 119.070 -0.638 0.000 2.473 209 H HA 0.551 5.101 4.556 -0.009 0.000 0.327 209 H C -0.588 174.224 175.328 -0.860 0.000 1.105 209 H CA -0.315 55.123 56.048 -1.017 0.000 1.280 209 H CB 1.690 30.267 29.762 -1.976 0.000 1.450 209 H HN 0.473 nan 8.280 nan 0.000 0.492 210 V N 2.275 121.833 119.914 -0.593 0.000 2.525 210 V HA 0.249 4.364 4.120 -0.009 0.000 0.299 210 V C -0.147 175.988 176.094 0.068 0.000 1.034 210 V CA -0.557 61.626 62.300 -0.196 0.000 0.863 210 V CB 1.744 33.450 31.823 -0.195 0.000 0.999 210 V HN 0.749 nan 8.190 nan 0.000 0.423 211 S N 2.594 118.485 115.700 0.319 0.000 2.540 211 S HA 0.752 5.217 4.470 -0.009 0.000 0.275 211 S C 0.526 175.356 174.600 0.383 0.000 1.123 211 S CA 0.587 59.048 58.200 0.436 0.000 0.907 211 S CB 1.734 65.325 63.200 0.653 0.000 1.081 211 S HN 2.069 nan 8.310 nan 0.000 0.476 212 G N 2.329 111.261 108.800 0.219 0.000 2.159 212 G HA2 -0.172 3.782 3.960 -0.009 0.000 0.227 212 G HA3 -0.172 3.782 3.960 -0.009 0.000 0.227 212 G C -0.149 174.844 174.900 0.156 0.000 0.986 212 G CA 0.269 45.458 45.100 0.150 0.000 0.651 212 G HN 1.223 nan 8.290 nan 0.000 0.523 213 F N -0.642 119.385 119.950 0.128 0.000 2.378 213 F HA 0.873 5.393 4.527 -0.012 0.000 0.325 213 F C -0.170 175.794 175.800 0.274 0.000 1.097 213 F CA -2.320 55.684 58.000 0.007 0.000 1.079 213 F CB 0.933 39.706 39.000 -0.378 0.000 1.240 213 F HN 0.166 nan 8.300 nan 0.000 0.519 214 Y N 2.433 122.943 120.300 0.350 0.000 2.474 214 Y HA 0.417 4.964 4.550 -0.005 0.000 0.326 214 Y C -2.860 173.343 175.900 0.505 0.000 1.160 214 Y CA -2.277 56.076 58.100 0.421 0.000 1.056 214 Y CB 2.232 40.846 38.460 0.257 0.000 1.330 214 Y HN 0.522 nan 8.280 nan 0.000 0.447 215 P HA 0.184 nan 4.420 nan 0.000 0.289 215 P C -0.104 177.140 177.300 -0.093 0.000 1.299 215 P CA -0.051 62.635 63.100 -0.690 0.000 0.766 215 P CB 1.420 32.857 31.700 -0.439 0.000 1.226 216 K N -0.627 119.532 120.400 -0.402 0.000 2.026 216 K HA -0.036 4.279 4.320 -0.009 0.000 0.208 216 K C -1.246 175.297 176.600 -0.095 0.000 1.048 216 K CA 1.159 57.144 56.287 -0.504 0.000 0.929 216 K CB -1.811 29.949 32.500 -1.232 0.000 0.713 216 K HN 0.511 nan 8.250 nan 0.000 0.439 217 P HA -0.073 nan 4.420 nan 0.000 0.261 217 P C -1.050 176.328 177.300 0.130 0.000 1.183 217 P CA 0.540 63.649 63.100 0.015 0.000 0.761 217 P CB 0.869 32.532 31.700 -0.060 0.000 0.785 218 V N 5.105 125.122 119.914 0.170 0.000 3.077 218 V HA 0.618 4.732 4.120 -0.009 0.000 0.299 218 V C -2.102 174.054 176.094 0.103 0.000 1.276 218 V CA -0.751 61.595 62.300 0.078 0.000 0.993 218 V CB 1.988 33.635 31.823 -0.292 0.000 1.076 218 V HN 0.554 nan 8.190 nan 0.000 0.434 219 W N 6.406 127.637 121.300 -0.115 0.000 2.587 219 W HA 0.773 5.425 4.660 -0.012 0.000 0.324 219 W C -1.008 175.413 176.519 -0.164 0.000 1.040 219 W CA -0.395 56.881 57.345 -0.115 0.000 1.222 219 W CB 1.886 31.293 29.460 -0.088 0.000 1.381 219 W HN 0.671 nan 8.180 nan 0.000 0.483 220 V N 5.017 124.616 119.914 -0.524 0.000 2.733 220 V HA 0.798 4.912 4.120 -0.009 0.000 0.306 220 V C -1.249 174.339 176.094 -0.843 0.000 1.084 220 V CA -1.002 60.969 62.300 -0.547 0.000 0.905 220 V CB 1.424 32.996 31.823 -0.419 0.000 1.010 220 V HN 0.662 nan 8.190 nan 0.000 0.424 221 M N 5.202 124.322 119.600 -0.800 0.000 2.322 221 M HA 0.673 5.147 4.480 -0.009 0.000 0.286 221 M C -1.866 174.188 176.300 -0.411 0.000 1.111 221 M CA -0.367 54.524 55.300 -0.681 0.000 0.941 221 M CB 2.204 34.187 32.600 -1.028 0.000 1.671 221 M HN 0.816 nan 8.290 nan 0.000 0.470 222 W N 5.943 127.104 121.300 -0.230 0.000 2.190 222 W HA 0.555 5.210 4.660 -0.008 0.000 0.330 222 W C -0.401 176.065 176.519 -0.088 0.000 1.299 222 W CA -0.177 57.084 57.345 -0.141 0.000 1.215 222 W CB 0.755 30.134 29.460 -0.135 0.000 1.147 222 W HN 0.356 nan 8.180 nan 0.000 0.563 223 M N 3.139 122.865 119.600 0.210 0.000 2.501 223 M HA 0.373 4.847 4.480 -0.009 0.000 0.293 223 M C -0.796 175.605 176.300 0.168 0.000 1.192 223 M CA -1.164 54.224 55.300 0.146 0.000 0.886 223 M CB 2.399 35.061 32.600 0.104 0.000 1.710 223 M HN 0.443 nan 8.290 nan 0.000 0.457 224 R N 0.608 121.186 120.500 0.131 0.000 2.358 224 R HA 0.549 4.884 4.340 -0.009 0.000 0.309 224 R C 0.544 176.913 176.300 0.115 0.000 1.026 224 R CA 0.720 56.896 56.100 0.126 0.000 0.909 224 R CB 0.606 30.960 30.300 0.091 0.000 1.153 224 R HN 0.985 nan 8.270 nan 0.000 0.515 225 G N 3.544 112.427 108.800 0.138 0.000 2.561 225 G HA2 -0.359 3.595 3.960 -0.009 0.000 0.289 225 G HA3 -0.359 3.595 3.960 -0.009 0.000 0.289 225 G C 0.212 175.175 174.900 0.106 0.000 1.169 225 G CA 0.475 45.647 45.100 0.120 0.000 0.980 225 G HN 0.641 nan 8.290 nan 0.000 0.550 226 D N 1.520 121.970 120.400 0.084 0.000 2.339 226 D HA 0.168 4.803 4.640 -0.009 0.000 0.217 226 D C 0.834 177.182 176.300 0.080 0.000 1.050 226 D CA 0.518 54.563 54.000 0.075 0.000 0.856 226 D CB 0.197 41.030 40.800 0.055 0.000 0.922 226 D HN 0.303 nan 8.370 nan 0.000 0.518 227 Q N 1.167 121.015 119.800 0.080 0.000 2.322 227 Q HA 0.194 4.528 4.340 -0.009 0.000 0.256 227 Q C -0.027 176.024 176.000 0.086 0.000 0.960 227 Q CA -0.004 55.843 55.803 0.073 0.000 0.934 227 Q CB 1.118 29.890 28.738 0.057 0.000 1.200 227 Q HN 0.252 nan 8.270 nan 0.000 0.435 228 E N 2.139 122.394 120.200 0.092 0.000 2.376 228 E HA 0.006 4.350 4.350 -0.009 0.000 0.266 228 E C -0.276 176.356 176.600 0.054 0.000 1.009 228 E CA -0.104 56.349 56.400 0.088 0.000 0.902 228 E CB 0.652 30.417 29.700 0.107 0.000 0.972 228 E HN 0.183 nan 8.360 nan 0.000 0.439 229 Q N 2.692 122.524 119.800 0.053 0.000 2.337 229 Q HA 0.032 4.366 4.340 -0.009 0.000 0.255 229 Q C 0.295 176.295 176.000 0.000 0.000 0.997 229 Q CA 0.197 56.019 55.803 0.031 0.000 0.925 229 Q CB 1.124 29.894 28.738 0.053 0.000 1.212 229 Q HN 0.580 nan 8.270 nan 0.000 0.436 230 Q N 1.030 120.821 119.800 -0.016 0.000 2.488 230 Q HA -0.023 4.311 4.340 -0.009 0.000 0.211 230 Q C 1.433 177.400 176.000 -0.055 0.000 0.967 230 Q CA 0.811 56.594 55.803 -0.034 0.000 0.926 230 Q CB 0.237 28.957 28.738 -0.030 0.000 0.992 230 Q HN 0.779 nan 8.270 nan 0.000 0.506 231 G N 0.627 109.390 108.800 -0.062 0.000 2.679 231 G HA2 -0.090 3.864 3.960 -0.009 0.000 0.212 231 G HA3 -0.090 3.864 3.960 -0.009 0.000 0.212 231 G C 0.429 175.286 174.900 -0.071 0.000 1.137 231 G CA -0.049 44.998 45.100 -0.088 0.000 0.787 231 G HN 0.145 nan 8.290 nan 0.000 0.534 232 T N 0.932 115.470 114.554 -0.027 0.000 2.871 232 T HA 0.055 4.400 4.350 -0.009 0.000 0.296 232 T C -0.372 174.352 174.700 0.040 0.000 0.998 232 T CA 0.449 62.572 62.100 0.039 0.000 1.162 232 T CB 0.211 69.095 68.868 0.026 0.000 0.947 232 T HN 0.390 nan 8.240 nan 0.000 0.536 233 H N 3.643 122.675 119.070 -0.065 0.000 2.762 233 H HA 0.358 4.908 4.556 -0.010 0.000 0.310 233 H C 0.043 175.308 175.328 -0.105 0.000 1.004 233 H CA -1.073 54.923 56.048 -0.088 0.000 1.267 233 H CB 0.483 30.195 29.762 -0.084 0.000 1.437 233 H HN 0.459 nan 8.280 nan 0.000 0.498 234 R N 2.921 123.419 120.500 -0.003 0.000 2.308 234 R HA 0.227 4.561 4.340 -0.009 0.000 0.305 234 R C 0.491 176.637 176.300 -0.257 0.000 1.053 234 R CA -0.275 55.716 56.100 -0.181 0.000 0.957 234 R CB 1.437 31.605 30.300 -0.219 0.000 1.022 234 R HN 0.640 nan 8.270 nan 0.000 0.461 235 G N 1.363 109.991 108.800 -0.287 0.000 2.535 235 G HA2 0.046 4.001 3.960 -0.009 0.000 0.282 235 G HA3 0.046 4.001 3.960 -0.009 0.000 0.282 235 G C -0.478 174.284 174.900 -0.230 0.000 1.350 235 G CA -0.553 44.397 45.100 -0.249 0.000 1.039 235 G HN 0.480 nan 8.290 nan 0.000 0.509 236 D N -0.773 119.546 120.400 -0.135 0.000 2.344 236 D HA 0.242 4.877 4.640 -0.009 0.000 0.244 236 D C -0.184 176.070 176.300 -0.077 0.000 1.134 236 D CA 0.066 54.004 54.000 -0.103 0.000 0.930 236 D CB 0.712 41.520 40.800 0.013 0.000 1.175 236 D HN 0.034 nan 8.370 nan 0.000 0.437 237 F N 0.632 120.604 119.950 0.036 0.000 2.541 237 F HA 0.125 4.646 4.527 -0.010 0.000 0.378 237 F C 0.565 176.550 175.800 0.310 0.000 1.068 237 F CA -0.013 58.049 58.000 0.105 0.000 1.199 237 F CB 0.029 38.867 39.000 -0.269 0.000 1.091 237 F HN -0.102 nan 8.300 nan 0.000 0.555 238 L N 6.475 128.080 121.223 0.637 0.000 2.322 238 L HA 0.491 4.825 4.340 -0.009 0.000 0.281 238 L C -2.337 174.812 176.870 0.465 0.000 1.014 238 L CA -2.287 52.853 54.840 0.500 0.000 0.815 238 L CB 1.796 44.051 42.059 0.328 0.000 1.247 238 L HN 0.324 nan 8.230 nan 0.000 0.421 239 P HA 0.160 nan 4.420 nan 0.000 0.279 239 P C -1.106 176.090 177.300 -0.173 0.000 1.239 239 P CA -0.471 62.444 63.100 -0.309 0.000 0.789 239 P CB 0.978 32.497 31.700 -0.303 0.000 0.933 240 N N 1.017 119.568 118.700 -0.249 0.000 2.463 240 N HA 0.215 4.949 4.740 -0.009 0.000 0.270 240 N C 1.283 176.701 175.510 -0.154 0.000 1.205 240 N CA -0.406 52.560 53.050 -0.140 0.000 0.974 240 N CB 0.624 39.061 38.487 -0.084 0.000 1.197 240 N HN 0.377 nan 8.380 nan 0.000 0.504 241 A N 0.021 122.788 122.820 -0.089 0.000 2.206 241 A HA -0.094 4.221 4.320 -0.009 0.000 0.211 241 A C 0.565 178.102 177.584 -0.078 0.000 1.158 241 A CA 0.857 52.851 52.037 -0.071 0.000 0.761 241 A CB -0.257 18.717 19.000 -0.044 0.000 0.801 241 A HN 0.684 nan 8.150 nan 0.000 0.473 242 D N -0.897 119.448 120.400 -0.091 0.000 2.559 242 D HA 0.126 4.760 4.640 -0.009 0.000 0.234 242 D C -0.120 176.108 176.300 -0.120 0.000 1.226 242 D CA -0.092 53.858 54.000 -0.083 0.000 0.830 242 D CB -0.861 39.907 40.800 -0.054 0.000 1.028 242 D HN 0.447 nan 8.370 nan 0.000 0.492 243 E N -0.487 119.611 120.200 -0.169 0.000 2.416 243 E HA -0.179 4.166 4.350 -0.009 0.000 0.249 243 E C -0.364 176.090 176.600 -0.243 0.000 1.124 243 E CA 0.956 57.227 56.400 -0.214 0.000 0.732 243 E CB -2.182 27.422 29.700 -0.160 0.000 1.286 243 E HN 0.703 nan 8.360 nan 0.000 0.394 244 T N -3.686 110.692 114.554 -0.293 0.000 2.831 244 T HA 0.695 5.039 4.350 -0.009 0.000 0.287 244 T C -0.545 173.800 174.700 -0.592 0.000 1.070 244 T CA -0.904 61.052 62.100 -0.240 0.000 1.010 244 T CB 1.498 70.323 68.868 -0.071 0.000 1.264 244 T HN 0.238 nan 8.240 nan 0.000 0.532 245 W N -0.345 120.750 121.300 -0.342 0.000 2.719 245 W HA 0.698 5.356 4.660 -0.004 0.000 0.352 245 W C -1.017 175.222 176.519 -0.467 0.000 1.085 245 W CA -1.003 56.055 57.345 -0.478 0.000 1.187 245 W CB 1.525 30.515 29.460 -0.784 0.000 1.417 245 W HN 0.833 nan 8.180 nan 0.000 0.557 246 Y N 2.544 122.923 120.300 0.131 0.000 2.499 246 Y HA 0.739 5.284 4.550 -0.009 0.000 0.347 246 Y C -1.643 174.475 175.900 0.363 0.000 0.987 246 Y CA -1.382 56.864 58.100 0.243 0.000 1.044 246 Y CB 1.409 39.986 38.460 0.195 0.000 1.245 246 Y HN 0.379 nan 8.280 nan 0.000 0.461 247 L N 5.712 126.878 121.223 -0.096 0.000 2.472 247 L HA 0.461 4.796 4.340 -0.009 0.000 0.260 247 L C -1.842 174.727 176.870 -0.503 0.000 0.963 247 L CA -0.341 54.417 54.840 -0.136 0.000 0.829 247 L CB 2.382 44.433 42.059 -0.013 0.000 1.348 247 L HN 0.786 nan 8.230 nan 0.000 0.408 248 Q N 3.606 123.192 119.800 -0.357 0.000 2.387 248 Q HA 0.947 5.281 4.340 -0.009 0.000 0.273 248 Q C -1.452 174.370 176.000 -0.297 0.000 1.089 248 Q CA -0.986 54.576 55.803 -0.401 0.000 0.824 248 Q CB 2.436 30.947 28.738 -0.378 0.000 1.367 248 Q HN 0.853 nan 8.270 nan 0.000 0.443 249 A N 1.535 124.195 122.820 -0.266 0.000 2.343 249 A HA 0.672 4.987 4.320 -0.009 0.000 0.308 249 A C -0.346 177.292 177.584 0.090 0.000 1.092 249 A CA -0.507 51.452 52.037 -0.130 0.000 0.751 249 A CB 1.483 20.370 19.000 -0.187 0.000 1.203 249 A HN 0.810 nan 8.150 nan 0.000 0.452 250 T N -0.449 114.140 114.554 0.057 0.000 2.952 250 T HA 0.754 5.098 4.350 -0.009 0.000 0.286 250 T C -0.742 173.901 174.700 -0.096 0.000 1.024 250 T CA -0.693 61.419 62.100 0.020 0.000 1.029 250 T CB 1.374 70.202 68.868 -0.067 0.000 1.094 250 T HN 1.189 nan 8.240 nan 0.000 0.515 251 L N 1.401 122.389 121.223 -0.391 0.000 2.516 251 L HA 0.507 4.841 4.340 -0.009 0.000 0.267 251 L C -1.816 174.795 176.870 -0.431 0.000 0.957 251 L CA -0.427 54.111 54.840 -0.503 0.000 0.860 251 L CB 2.026 43.483 42.059 -1.004 0.000 1.265 251 L HN 0.663 nan 8.230 nan 0.000 0.403 252 D N 4.003 124.244 120.400 -0.264 0.000 2.317 252 D HA 0.514 5.148 4.640 -0.009 0.000 0.252 252 D C -0.229 175.947 176.300 -0.207 0.000 1.174 252 D CA 0.403 54.281 54.000 -0.204 0.000 0.866 252 D CB 1.529 42.258 40.800 -0.120 0.000 1.127 252 D HN 0.417 nan 8.370 nan 0.000 0.467 253 V N -0.331 119.456 119.914 -0.212 0.000 3.040 253 V HA 0.637 4.752 4.120 -0.009 0.000 0.312 253 V C -0.128 175.895 176.094 -0.118 0.000 1.115 253 V CA -1.114 61.068 62.300 -0.197 0.000 0.998 253 V CB 2.095 33.725 31.823 -0.321 0.000 1.042 253 V HN 0.503 nan 8.190 nan 0.000 0.433 254 E N 2.630 122.753 120.200 -0.128 0.000 2.280 254 E HA 0.712 5.056 4.350 -0.009 0.000 0.261 254 E C 0.243 176.674 176.600 -0.282 0.000 1.088 254 E CA -0.581 55.638 56.400 -0.303 0.000 0.915 254 E CB 1.404 30.937 29.700 -0.278 0.000 1.141 254 E HN 1.342 nan 8.360 nan 0.000 0.433 255 A N 0.789 123.401 122.820 -0.347 0.000 2.580 255 A HA 0.306 4.621 4.320 -0.009 0.000 0.244 255 A C 1.307 178.820 177.584 -0.118 0.000 1.045 255 A CA 0.819 52.744 52.037 -0.187 0.000 0.761 255 A CB -1.236 17.662 19.000 -0.170 0.000 0.962 255 A HN 1.153 nan 8.150 nan 0.000 0.512 256 G N 1.483 110.245 108.800 -0.063 0.000 2.317 256 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.227 256 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.227 256 G C 1.020 175.904 174.900 -0.028 0.000 1.042 256 G CA 0.768 45.851 45.100 -0.028 0.000 0.623 256 G HN 0.807 nan 8.290 nan 0.000 0.509 257 E N 0.799 120.958 120.200 -0.068 0.000 2.265 257 E HA -0.102 4.242 4.350 -0.009 0.000 0.196 257 E C 2.119 178.673 176.600 -0.076 0.000 0.996 257 E CA 1.415 57.771 56.400 -0.074 0.000 0.832 257 E CB -0.063 29.569 29.700 -0.112 0.000 0.756 257 E HN 0.720 nan 8.360 nan 0.000 0.491 258 E N 0.631 120.779 120.200 -0.088 0.000 2.058 258 E HA -0.115 4.229 4.350 -0.009 0.000 0.194 258 E C 0.580 177.249 176.600 0.115 0.000 0.997 258 E CA 1.000 57.336 56.400 -0.105 0.000 0.801 258 E CB -0.156 29.526 29.700 -0.029 0.000 0.746 258 E HN 0.216 nan 8.360 nan 0.000 0.450 259 A N -0.185 122.729 122.820 0.156 0.000 2.520 259 A HA 0.417 4.732 4.320 -0.009 0.000 0.245 259 A C 1.274 178.953 177.584 0.158 0.000 1.072 259 A CA 0.643 52.795 52.037 0.191 0.000 0.761 259 A CB -0.280 18.799 19.000 0.132 0.000 1.004 259 A HN 0.423 nan 8.150 nan 0.000 0.499 260 G N 1.167 110.091 108.800 0.206 0.000 2.213 260 G HA2 -0.181 3.773 3.960 -0.009 0.000 0.236 260 G HA3 -0.181 3.773 3.960 -0.009 0.000 0.236 260 G C 0.116 175.165 174.900 0.249 0.000 0.991 260 G CA 0.168 45.385 45.100 0.195 0.000 0.629 260 G HN 0.765 nan 8.290 nan 0.000 0.517 261 L N 1.133 122.523 121.223 0.279 0.000 2.395 261 L HA 0.706 5.041 4.340 -0.009 0.000 0.269 261 L C 0.680 177.814 176.870 0.441 0.000 1.133 261 L CA 0.054 55.089 54.840 0.324 0.000 0.812 261 L CB 1.546 43.737 42.059 0.221 0.000 1.125 261 L HN 0.464 nan 8.230 nan 0.000 0.452 262 A N 2.015 125.037 122.820 0.337 0.000 2.515 262 A HA 0.593 4.908 4.320 -0.009 0.000 0.296 262 A C -1.421 176.044 177.584 -0.198 0.000 1.094 262 A CA -0.508 51.530 52.037 0.003 0.000 0.718 262 A CB 1.765 20.574 19.000 -0.319 0.000 1.307 262 A HN 0.740 nan 8.150 nan 0.000 0.408 263 c N 1.349 119.610 118.600 -0.565 0.000 2.322 263 c HA 0.826 5.391 4.570 -0.009 0.000 0.324 263 c C 0.134 173.956 174.090 -0.446 0.000 1.284 263 c CA -0.476 55.362 56.329 -0.819 0.000 1.606 263 c CB 0.143 41.921 42.510 -1.220 0.000 2.251 263 c HN 0.933 nan 8.230 nan 0.000 0.502 264 R N 4.457 124.780 120.500 -0.296 0.000 2.514 264 R HA 0.799 5.134 4.340 -0.009 0.000 0.301 264 R C -1.665 174.633 176.300 -0.003 0.000 0.962 264 R CA -0.387 55.669 56.100 -0.073 0.000 0.882 264 R CB 1.477 31.853 30.300 0.126 0.000 1.143 264 R HN 0.650 nan 8.270 nan 0.000 0.452 265 V N 4.400 124.326 119.914 0.020 0.000 2.540 265 V HA 0.430 4.545 4.120 -0.009 0.000 0.302 265 V C -0.734 175.426 176.094 0.109 0.000 1.035 265 V CA -0.869 61.457 62.300 0.044 0.000 0.873 265 V CB 1.864 33.641 31.823 -0.078 0.000 0.992 265 V HN 0.767 nan 8.190 nan 0.000 0.428 266 K N 3.849 124.361 120.400 0.187 0.000 2.270 266 K HA 0.675 4.989 4.320 -0.009 0.000 0.255 266 K C -0.993 175.677 176.600 0.117 0.000 0.936 266 K CA -0.766 55.574 56.287 0.089 0.000 0.809 266 K CB 2.030 34.506 32.500 -0.041 0.000 1.131 266 K HN 0.802 nan 8.250 nan 0.000 0.427 267 H N 0.632 119.686 119.070 -0.027 0.000 3.038 267 H HA 0.034 4.589 4.556 -0.003 0.000 0.362 267 H C 0.440 175.769 175.328 0.002 0.000 1.167 267 H CA -0.212 55.821 56.048 -0.026 0.000 1.197 267 H CB 2.071 31.808 29.762 -0.042 0.000 1.840 267 H HN 0.708 nan 8.280 nan 0.000 0.540 268 S N 2.031 117.381 115.700 -0.584 0.000 2.420 268 S HA -0.238 4.226 4.470 -0.009 0.000 0.237 268 S C 1.821 176.370 174.600 -0.085 0.000 1.023 268 S CA 1.732 59.746 58.200 -0.310 0.000 0.991 268 S CB -0.431 62.558 63.200 -0.352 0.000 0.792 268 S HN 0.579 nan 8.310 nan 0.000 0.488 269 S N 1.470 117.237 115.700 0.112 0.000 2.489 269 S HA 0.219 4.684 4.470 -0.009 0.000 0.228 269 S C 1.533 176.237 174.600 0.173 0.000 0.995 269 S CA 0.271 58.620 58.200 0.247 0.000 0.934 269 S CB -0.668 62.792 63.200 0.433 0.000 0.771 269 S HN 0.558 nan 8.310 nan 0.000 0.522 270 L N 1.200 122.514 121.223 0.151 0.000 2.591 270 L HA 0.302 4.636 4.340 -0.009 0.000 0.228 270 L C 1.635 178.537 176.870 0.052 0.000 1.133 270 L CA 0.191 55.091 54.840 0.100 0.000 0.880 270 L CB -0.902 41.215 42.059 0.097 0.000 1.033 270 L HN 0.532 nan 8.230 nan 0.000 0.450 271 G N 0.770 109.591 108.800 0.035 0.000 2.356 271 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.296 271 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.296 271 G C 1.027 175.927 174.900 0.001 0.000 1.022 271 G CA 0.524 45.632 45.100 0.014 0.000 0.961 271 G HN 0.672 nan 8.290 nan 0.000 0.510 272 G N -1.854 106.938 108.800 -0.012 0.000 2.195 272 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.246 272 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.246 272 G C 0.275 175.163 174.900 -0.020 0.000 0.984 272 G CA 0.805 45.888 45.100 -0.027 0.000 0.633 272 G HN 1.205 nan 8.290 nan 0.000 0.525 273 Q N 1.870 121.671 119.800 0.001 0.000 2.569 273 Q HA 0.402 4.737 4.340 -0.009 0.000 0.226 273 Q C -0.715 175.295 176.000 0.016 0.000 1.136 273 Q CA -0.603 55.206 55.803 0.010 0.000 0.947 273 Q CB 0.695 29.446 28.738 0.022 0.000 1.218 273 Q HN 0.391 nan 8.270 nan 0.000 0.547 274 D N 1.384 121.785 120.400 0.001 0.000 2.400 274 D HA 0.031 4.665 4.640 -0.009 0.000 0.238 274 D C 0.085 176.394 176.300 0.015 0.000 1.157 274 D CA 0.341 54.344 54.000 0.005 0.000 0.889 274 D CB 0.881 41.673 40.800 -0.013 0.000 1.199 274 D HN 0.384 nan 8.370 nan 0.000 0.436 275 I N 1.761 122.339 120.570 0.013 0.000 2.395 275 I HA 0.205 4.369 4.170 -0.009 0.000 0.289 275 I C 0.195 176.286 176.117 -0.042 0.000 1.023 275 I CA -0.161 61.139 61.300 -0.000 0.000 1.350 275 I CB 0.481 38.480 38.000 -0.001 0.000 1.409 275 I HN 0.042 nan 8.210 nan 0.000 0.507 276 I N 7.446 127.981 120.570 -0.058 0.000 2.478 276 I HA 0.395 4.559 4.170 -0.009 0.000 0.287 276 I C -0.684 175.290 176.117 -0.239 0.000 1.042 276 I CA -0.437 60.754 61.300 -0.182 0.000 1.067 276 I CB 1.518 39.415 38.000 -0.172 0.000 1.233 276 I HN 0.328 nan 8.210 nan 0.000 0.431 277 L N 6.046 127.078 121.223 -0.319 0.000 2.334 277 L HA 0.536 4.871 4.340 -0.009 0.000 0.276 277 L C -1.224 175.443 176.870 -0.340 0.000 1.014 277 L CA -0.890 53.830 54.840 -0.200 0.000 0.815 277 L CB 1.680 43.701 42.059 -0.063 0.000 1.268 277 L HN 0.406 nan 8.230 nan 0.000 0.428 278 Y N 0.784 121.149 120.300 0.108 0.000 2.341 278 Y HA 0.225 4.770 4.550 -0.008 0.000 0.337 278 Y C 0.223 176.263 175.900 0.233 0.000 1.014 278 Y CA -0.358 57.844 58.100 0.171 0.000 1.111 278 Y CB 1.396 39.927 38.460 0.118 0.000 1.194 278 Y HN 0.540 nan 8.280 nan 0.000 0.462 279 W N 0.000 121.482 121.300 0.304 0.000 2.388 279 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 279 W CA 0.000 57.500 57.345 0.259 0.000 1.226 279 W CB 0.000 29.615 29.460 0.258 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535