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 3gml_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 0.000 175.338 175.510 -0.286 0.000 1.280 7 N CA 0.000 53.005 53.050 -0.076 0.000 0.885 7 N CB 0.000 38.506 38.487 0.031 0.000 1.341 8 Y N -0.101 120.200 120.300 0.001 0.000 2.421 8 Y HA 0.489 5.243 4.550 0.340 0.000 0.339 8 Y C -0.212 175.735 175.900 0.078 0.000 0.996 8 Y CA -0.485 57.650 58.100 0.059 0.000 1.046 8 Y CB 2.384 40.888 38.460 0.074 0.000 1.226 8 Y HN 0.289 nan 8.280 nan 0.000 0.445 9 T N 4.612 119.342 114.554 0.293 0.000 2.758 9 T HA 0.298 4.853 4.350 0.341 0.000 0.285 9 T C -1.198 173.756 174.700 0.423 0.000 0.981 9 T CA -0.429 61.849 62.100 0.298 0.000 0.965 9 T CB 0.209 69.200 68.868 0.205 0.000 0.927 9 T HN 0.357 nan 8.240 nan 0.000 0.448 10 F N 4.226 124.337 119.950 0.269 0.000 2.405 10 F HA 0.515 5.248 4.527 0.343 0.000 0.355 10 F C 0.334 176.318 175.800 0.307 0.000 1.121 10 F CA -1.027 57.139 58.000 0.276 0.000 1.112 10 F CB 0.505 39.627 39.000 0.203 0.000 1.126 10 F HN 0.360 nan 8.300 nan 0.000 0.481 11 R N 5.521 125.940 120.500 -0.135 0.000 2.387 11 R HA 0.508 5.052 4.340 0.341 0.000 0.314 11 R C -1.475 174.667 176.300 -0.265 0.000 0.958 11 R CA -0.684 55.413 56.100 -0.005 0.000 0.846 11 R CB 1.286 31.721 30.300 0.226 0.000 1.147 11 R HN 0.610 nan 8.270 nan 0.000 0.447 12 C N 5.135 124.314 119.300 -0.201 0.000 2.281 12 C HA 0.472 5.136 4.460 0.341 0.000 0.323 12 C C -0.143 174.852 174.990 0.008 0.000 1.270 12 C CA -0.739 58.181 59.018 -0.163 0.000 1.559 12 C CB -0.076 27.544 27.740 -0.200 0.000 2.239 12 C HN 0.638 nan 8.230 nan 0.000 0.488 13 L N 4.087 125.350 121.223 0.067 0.000 2.319 13 L HA 0.524 5.069 4.340 0.341 0.000 0.281 13 L C -0.091 176.830 176.870 0.085 0.000 1.005 13 L CA -0.083 54.829 54.840 0.121 0.000 0.828 13 L CB 1.082 43.262 42.059 0.201 0.000 1.227 13 L HN 0.674 nan 8.230 nan 0.000 0.415 14 Q N 5.774 125.619 119.800 0.075 0.000 2.293 14 Q HA 0.622 5.166 4.340 0.341 0.000 0.261 14 Q C -1.064 174.972 176.000 0.060 0.000 0.960 14 Q CA -0.763 55.064 55.803 0.039 0.000 0.882 14 Q CB 1.906 30.646 28.738 0.003 0.000 1.275 14 Q HN 0.678 nan 8.270 nan 0.000 0.445 15 M N 1.399 121.025 119.600 0.044 0.000 2.142 15 M HA 0.561 5.246 4.480 0.341 0.000 0.299 15 M C -1.569 174.764 176.300 0.055 0.000 0.960 15 M CA -0.642 54.706 55.300 0.079 0.000 0.920 15 M CB 1.939 34.592 32.600 0.089 0.000 1.541 15 M HN 0.293 nan 8.290 nan 0.000 0.429 16 S N 2.002 117.784 115.700 0.137 0.000 2.502 16 S HA 0.669 5.343 4.470 0.341 0.000 0.304 16 S C -0.596 174.097 174.600 0.155 0.000 1.097 16 S CA -0.624 57.641 58.200 0.109 0.000 1.045 16 S CB 2.061 65.493 63.200 0.388 0.000 1.019 16 S HN 0.736 nan 8.310 nan 0.000 0.481 17 S N 2.417 118.096 115.700 -0.035 0.000 2.478 17 S HA 0.631 5.305 4.470 0.341 0.000 0.312 17 S C -1.211 173.373 174.600 -0.026 0.000 1.094 17 S CA -0.571 57.712 58.200 0.138 0.000 1.081 17 S CB 0.342 63.694 63.200 0.252 0.000 1.007 17 S HN 0.540 nan 8.310 nan 0.000 0.475 18 F N 1.654 121.782 119.950 0.296 0.000 2.382 18 F HA 0.515 5.275 4.527 0.389 0.000 0.361 18 F C 0.943 176.834 175.800 0.151 0.000 1.109 18 F CA -0.885 57.262 58.000 0.245 0.000 1.031 18 F CB 1.162 40.404 39.000 0.402 0.000 1.234 18 F HN 0.737 nan 8.300 nan 0.000 0.445 19 A N 3.133 126.091 122.820 0.231 0.000 1.935 19 A HA 0.181 4.706 4.320 0.341 0.000 0.214 19 A C 0.436 177.895 177.584 -0.209 0.000 1.178 19 A CA 1.281 53.325 52.037 0.012 0.000 0.640 19 A CB -0.336 18.543 19.000 -0.201 0.000 0.825 19 A HN 0.817 nan 8.150 nan 0.000 0.447 20 N N -4.031 114.335 118.700 -0.556 0.000 3.356 20 N HA 0.187 5.131 4.740 0.341 0.000 0.246 20 N C -0.125 174.892 175.510 -0.823 0.000 1.480 20 N CA -0.615 51.978 53.050 -0.761 0.000 0.877 20 N CB 0.120 38.496 38.487 -0.186 0.000 1.431 20 N HN -0.080 nan 8.380 nan 0.000 0.500 21 R N -0.577 119.762 120.500 -0.268 0.000 2.211 21 R HA -0.019 4.525 4.340 0.341 0.000 0.240 21 R C 0.248 176.552 176.300 0.006 0.000 1.144 21 R CA 1.814 57.936 56.100 0.035 0.000 0.992 21 R CB -0.357 30.035 30.300 0.153 0.000 0.869 21 R HN 0.592 nan 8.270 nan 0.000 0.462 22 S N -1.665 114.030 115.700 -0.009 0.000 2.539 22 S HA 0.056 4.730 4.470 0.341 0.000 0.221 22 S C -0.722 173.927 174.600 0.081 0.000 0.987 22 S CA -0.352 57.870 58.200 0.037 0.000 0.929 22 S CB 0.344 63.574 63.200 0.049 0.000 0.832 22 S HN 0.347 nan 8.310 nan 0.000 0.492 23 W N 2.045 123.255 121.300 -0.150 0.000 2.968 23 W HA 0.591 5.197 4.660 -0.089 0.000 0.337 23 W C -0.768 175.636 176.519 -0.192 0.000 1.060 23 W CA -0.368 56.889 57.345 -0.147 0.000 1.240 23 W CB 1.278 30.656 29.460 -0.137 0.000 1.370 23 W HN 0.032 nan 8.180 nan 0.000 0.459 24 S N 4.822 120.159 115.700 -0.605 0.000 2.588 24 S HA 0.867 5.541 4.470 0.341 0.000 0.269 24 S C -1.265 172.715 174.600 -1.033 0.000 1.157 24 S CA -1.261 56.508 58.200 -0.719 0.000 0.824 24 S CB 2.347 65.119 63.200 -0.714 0.000 1.126 24 S HN 0.820 nan 8.310 nan 0.000 0.464 25 R N -0.125 119.860 120.500 -0.860 0.000 2.680 25 R HA 0.754 5.298 4.340 0.341 0.000 0.269 25 R C -1.820 174.215 176.300 -0.441 0.000 1.026 25 R CA -0.766 54.938 56.100 -0.659 0.000 0.889 25 R CB 1.464 31.357 30.300 -0.679 0.000 1.241 25 R HN 0.578 nan 8.270 nan 0.000 0.463 26 T N 1.486 115.820 114.554 -0.367 0.000 2.841 26 T HA 0.432 4.986 4.350 0.341 0.000 0.285 26 T C -1.442 173.079 174.700 -0.297 0.000 0.991 26 T CA -0.688 61.246 62.100 -0.278 0.000 0.966 26 T CB 1.297 70.007 68.868 -0.264 0.000 0.962 26 T HN 0.509 nan 8.240 nan 0.000 0.438 27 D N 1.657 121.943 120.400 -0.189 0.000 2.738 27 D HA 0.577 5.422 4.640 0.341 0.000 0.237 27 D C -0.783 175.478 176.300 -0.065 0.000 1.123 27 D CA -0.513 53.398 54.000 -0.147 0.000 0.856 27 D CB 2.468 43.221 40.800 -0.077 0.000 1.552 27 D HN 0.366 nan 8.370 nan 0.000 0.480 28 S N 0.184 115.876 115.700 -0.013 0.000 2.599 28 S HA 0.748 5.422 4.470 0.341 0.000 0.294 28 S C -0.360 174.277 174.600 0.061 0.000 1.094 28 S CA -0.770 57.459 58.200 0.048 0.000 0.931 28 S CB 2.277 65.522 63.200 0.075 0.000 1.093 28 S HN 0.400 nan 8.310 nan 0.000 0.488 29 V N -1.010 118.929 119.914 0.042 0.000 3.007 29 V HA 0.957 5.281 4.120 0.341 0.000 0.311 29 V C -1.208 174.832 176.094 -0.091 0.000 1.120 29 V CA -0.766 61.508 62.300 -0.044 0.000 0.980 29 V CB 1.598 33.390 31.823 -0.052 0.000 1.033 29 V HN 0.599 nan 8.190 nan 0.000 0.429 30 V N 1.871 121.639 119.914 -0.243 0.000 2.709 30 V HA 0.611 4.935 4.120 0.341 0.000 0.308 30 V C -1.327 174.571 176.094 -0.326 0.000 1.062 30 V CA -0.327 61.861 62.300 -0.186 0.000 0.901 30 V CB 1.931 33.746 31.823 -0.014 0.000 1.003 30 V HN 1.011 nan 8.190 nan 0.000 0.425 31 W N 4.186 125.471 121.300 -0.025 0.000 2.819 31 W HA 0.757 5.619 4.660 0.336 0.000 0.337 31 W C -0.813 175.811 176.519 0.176 0.000 1.077 31 W CA -0.668 56.733 57.345 0.093 0.000 1.226 31 W CB 1.996 31.510 29.460 0.090 0.000 1.419 31 W HN 0.414 nan 8.180 nan 0.000 0.502 32 L N 4.069 125.624 121.223 0.552 0.000 2.294 32 L HA 0.787 5.332 4.340 0.341 0.000 0.283 32 L C 0.646 177.850 176.870 0.556 0.000 1.015 32 L CA 0.675 55.864 54.840 0.581 0.000 0.831 32 L CB 0.420 42.811 42.059 0.553 0.000 1.217 32 L HN 0.791 nan 8.230 nan 0.000 0.420 33 G N 4.644 113.759 108.800 0.525 0.000 2.622 33 G HA2 -0.410 3.754 3.960 0.341 0.000 0.307 33 G HA3 -0.410 3.754 3.960 0.341 0.000 0.307 33 G C 0.290 175.438 174.900 0.415 0.000 1.226 33 G CA 0.674 46.041 45.100 0.445 0.000 0.997 33 G HN 1.004 nan 8.290 nan 0.000 0.551 34 D N 0.665 121.338 120.400 0.456 0.000 2.388 34 D HA 0.359 5.204 4.640 0.341 0.000 0.221 34 D C 0.765 177.443 176.300 0.631 0.000 1.133 34 D CA -0.002 54.273 54.000 0.459 0.000 0.831 34 D CB -0.105 41.029 40.800 0.557 0.000 0.962 34 D HN 0.521 nan 8.370 nan 0.000 0.502 35 L N 0.735 122.354 121.223 0.661 0.000 2.313 35 L HA 0.343 4.887 4.340 0.341 0.000 0.283 35 L C 0.153 177.234 176.870 0.352 0.000 1.013 35 L CA -0.947 54.189 54.840 0.494 0.000 0.816 35 L CB 2.264 44.565 42.059 0.403 0.000 1.236 35 L HN -0.018 nan 8.230 nan 0.000 0.419 36 Q N 1.116 120.868 119.800 -0.080 0.000 2.313 36 Q HA 0.107 4.652 4.340 0.341 0.000 0.266 36 Q C 0.581 176.352 176.000 -0.380 0.000 0.989 36 Q CA 0.121 55.544 55.803 -0.633 0.000 0.890 36 Q CB 1.203 29.342 28.738 -0.998 0.000 1.200 36 Q HN 0.812 nan 8.270 nan 0.000 0.396 37 T N -0.164 114.199 114.554 -0.318 0.000 2.978 37 T HA 0.196 4.751 4.350 0.341 0.000 0.248 37 T C -0.205 174.118 174.700 -0.628 0.000 1.018 37 T CA 0.104 61.949 62.100 -0.425 0.000 1.026 37 T CB 0.183 68.988 68.868 -0.105 0.000 1.032 37 T HN 0.685 nan 8.240 nan 0.000 0.485 38 H N 0.759 119.738 119.070 -0.152 0.000 3.016 38 H HA 0.754 5.514 4.556 0.340 0.000 0.362 38 H C -0.746 174.523 175.328 -0.098 0.000 1.233 38 H CA -1.218 54.806 56.048 -0.040 0.000 1.124 38 H CB 1.413 31.229 29.762 0.089 0.000 1.850 38 H HN 0.367 nan 8.280 nan 0.000 0.549 39 R N 0.402 120.962 120.500 0.099 0.000 2.725 39 R HA 0.575 5.120 4.340 0.341 0.000 0.277 39 R C -1.836 174.598 176.300 0.223 0.000 0.987 39 R CA -1.061 55.092 56.100 0.088 0.000 0.901 39 R CB 2.121 32.433 30.300 0.020 0.000 1.207 39 R HN 0.553 nan 8.270 nan 0.000 0.463 40 W N 2.877 124.160 121.300 -0.027 0.000 2.563 40 W HA 0.363 5.243 4.660 0.366 0.000 0.301 40 W C -0.859 175.637 176.519 -0.039 0.000 1.006 40 W CA -1.059 56.268 57.345 -0.030 0.000 1.382 40 W CB 1.669 31.101 29.460 -0.045 0.000 1.262 40 W HN 0.729 nan 8.180 nan 0.000 0.403 41 S N 3.249 119.015 115.700 0.110 0.000 2.576 41 S HA -0.011 4.663 4.470 0.341 0.000 0.276 41 S C 1.321 175.769 174.600 -0.253 0.000 1.339 41 S CA 0.415 58.576 58.200 -0.064 0.000 1.039 41 S CB 0.819 64.016 63.200 -0.005 0.000 0.902 41 S HN 0.597 nan 8.310 nan 0.000 0.516 42 N N 2.507 121.038 118.700 -0.282 0.000 2.192 42 N HA -0.131 4.814 4.740 0.341 0.000 0.188 42 N C 0.742 176.115 175.510 -0.227 0.000 1.013 42 N CA 1.781 54.629 53.050 -0.338 0.000 0.863 42 N CB -0.072 38.225 38.487 -0.317 0.000 0.990 42 N HN 0.602 nan 8.380 nan 0.000 0.430 43 D N -1.049 119.269 120.400 -0.136 0.000 2.371 43 D HA -0.007 4.837 4.640 0.341 0.000 0.221 43 D C -0.021 176.265 176.300 -0.024 0.000 0.986 43 D CA 0.500 54.454 54.000 -0.075 0.000 0.899 43 D CB -0.038 40.735 40.800 -0.045 0.000 0.902 43 D HN 0.096 nan 8.370 nan 0.000 0.530 44 S N -0.788 114.919 115.700 0.011 0.000 2.472 44 S HA 0.548 5.223 4.470 0.341 0.000 0.303 44 S C 0.929 175.674 174.600 0.241 0.000 1.099 44 S CA -0.488 57.787 58.200 0.125 0.000 1.077 44 S CB 1.746 65.071 63.200 0.208 0.000 1.031 44 S HN 0.041 nan 8.310 nan 0.000 0.487 45 A N 3.446 126.385 122.820 0.199 0.000 2.014 45 A HA 0.200 4.725 4.320 0.341 0.000 0.218 45 A C 1.199 178.984 177.584 0.335 0.000 1.163 45 A CA 1.440 53.620 52.037 0.238 0.000 0.652 45 A CB -0.712 18.362 19.000 0.123 0.000 0.808 45 A HN 0.964 nan 8.150 nan 0.000 0.449 46 T N -3.328 111.359 114.554 0.221 0.000 2.916 46 T HA 0.678 5.232 4.350 0.341 0.000 0.292 46 T C -0.359 174.181 174.700 -0.267 0.000 1.064 46 T CA -0.760 61.303 62.100 -0.060 0.000 1.011 46 T CB 1.176 70.000 68.868 -0.073 0.000 1.152 46 T HN 0.096 nan 8.240 nan 0.000 0.510 47 I N 2.140 122.355 120.570 -0.592 0.000 2.441 47 I HA 0.288 4.662 4.170 0.341 0.000 0.287 47 I C 0.490 176.509 176.117 -0.164 0.000 1.049 47 I CA -0.268 60.727 61.300 -0.509 0.000 1.381 47 I CB 1.213 38.951 38.000 -0.437 0.000 1.409 47 I HN 0.630 nan 8.210 nan 0.000 0.523 48 S N 5.866 121.541 115.700 -0.042 0.000 2.508 48 S HA 0.517 5.192 4.470 0.341 0.000 0.284 48 S C -0.451 174.146 174.600 -0.005 0.000 1.192 48 S CA -0.563 57.574 58.200 -0.105 0.000 1.070 48 S CB 0.681 63.866 63.200 -0.025 0.000 1.004 48 S HN 0.180 nan 8.310 nan 0.000 0.493 49 F N 2.093 121.969 119.950 -0.123 0.000 2.410 49 F HA 0.293 5.025 4.527 0.341 0.000 0.348 49 F C 1.878 177.490 175.800 -0.314 0.000 1.106 49 F CA -1.321 56.499 58.000 -0.301 0.000 1.163 49 F CB 0.575 39.372 39.000 -0.337 0.000 1.129 49 F HN 0.654 nan 8.300 nan 0.000 0.516 50 T N -1.284 113.130 114.554 -0.233 0.000 3.054 50 T HA 0.277 4.831 4.350 0.341 0.000 0.255 50 T C 0.376 174.836 174.700 -0.400 0.000 1.035 50 T CA -0.117 61.816 62.100 -0.278 0.000 0.941 50 T CB 0.049 68.748 68.868 -0.282 0.000 1.026 50 T HN 0.245 nan 8.240 nan 0.000 0.533 51 K N 1.223 121.272 120.400 -0.585 0.000 2.482 51 K HA 0.418 4.942 4.320 0.341 0.000 0.257 51 K C -2.494 173.725 176.600 -0.635 0.000 0.969 51 K CA -2.235 53.581 56.287 -0.785 0.000 0.842 51 K CB 1.971 33.463 32.500 -1.679 0.000 1.359 51 K HN -0.293 nan 8.250 nan 0.000 0.441 52 P HA -0.063 nan 4.420 nan 0.000 0.226 52 P C 0.525 177.689 177.300 -0.227 0.000 1.153 52 P CA 1.075 64.036 63.100 -0.232 0.000 0.777 52 P CB 0.076 31.739 31.700 -0.061 0.000 0.794 53 W N -1.758 119.381 121.300 -0.270 0.000 3.102 53 W HA 0.420 5.286 4.660 0.342 0.000 0.401 53 W C 0.322 176.587 176.519 -0.424 0.000 1.070 53 W CA -0.361 56.800 57.345 -0.307 0.000 1.921 53 W CB -1.263 28.061 29.460 -0.228 0.000 1.118 53 W HN -0.192 nan 8.180 nan 0.000 0.647 54 S N 1.222 116.459 115.700 -0.771 0.000 2.469 54 S HA -0.245 4.429 4.470 0.341 0.000 0.238 54 S C 1.681 175.818 174.600 -0.772 0.000 0.998 54 S CA 1.375 59.031 58.200 -0.907 0.000 0.957 54 S CB -0.183 62.268 63.200 -1.249 0.000 0.764 54 S HN 0.396 nan 8.310 nan 0.000 0.514 55 Q N 0.413 119.625 119.800 -0.979 0.000 2.403 55 Q HA 0.222 4.766 4.340 0.341 0.000 0.203 55 Q C 1.269 177.217 176.000 -0.086 0.000 0.932 55 Q CA 0.348 55.729 55.803 -0.704 0.000 0.945 55 Q CB -0.158 28.137 28.738 -0.738 0.000 1.045 55 Q HN 0.516 nan 8.270 nan 0.000 0.511 56 G N 1.543 110.261 108.800 -0.137 0.000 2.574 56 G HA2 -0.385 3.779 3.960 0.341 0.000 0.286 56 G HA3 -0.385 3.779 3.960 0.341 0.000 0.286 56 G C 0.095 174.945 174.900 -0.084 0.000 1.212 56 G CA 0.367 45.353 45.100 -0.189 0.000 0.979 56 G HN 0.397 nan 8.290 nan 0.000 0.557 57 K N 0.156 120.527 120.400 -0.048 0.000 2.399 57 K HA 0.398 4.922 4.320 0.341 0.000 0.204 57 K C 0.717 177.357 176.600 0.067 0.000 1.023 57 K CA -0.292 55.992 56.287 -0.006 0.000 1.127 57 K CB 0.158 32.638 32.500 -0.033 0.000 0.856 57 K HN 0.331 nan 8.250 nan 0.000 0.514 58 L N 2.177 123.492 121.223 0.154 0.000 2.397 58 L HA 0.098 4.642 4.340 0.341 0.000 0.271 58 L C 0.872 177.837 176.870 0.158 0.000 1.148 58 L CA -0.330 54.634 54.840 0.206 0.000 0.825 58 L CB 0.853 43.137 42.059 0.375 0.000 1.117 58 L HN 0.165 nan 8.230 nan 0.000 0.456 59 S N 1.435 117.218 115.700 0.138 0.000 2.593 59 S HA 0.086 4.760 4.470 0.341 0.000 0.269 59 S C 0.915 175.619 174.600 0.173 0.000 1.334 59 S CA -0.716 57.554 58.200 0.116 0.000 1.015 59 S CB 0.815 64.067 63.200 0.086 0.000 0.912 59 S HN 0.590 nan 8.310 nan 0.000 0.541 60 N N 1.199 119.986 118.700 0.146 0.000 2.094 60 N HA -0.190 4.755 4.740 0.341 0.000 0.191 60 N C 1.757 177.383 175.510 0.192 0.000 1.023 60 N CA 1.776 54.940 53.050 0.190 0.000 0.857 60 N CB -0.641 37.923 38.487 0.128 0.000 1.013 60 N HN 0.874 nan 8.380 nan 0.000 0.426 61 Q N 0.601 120.475 119.800 0.122 0.000 2.119 61 Q HA -0.130 4.415 4.340 0.341 0.000 0.201 61 Q C 1.629 177.681 176.000 0.087 0.000 0.972 61 Q CA 1.222 57.076 55.803 0.084 0.000 0.847 61 Q CB 0.046 28.812 28.738 0.047 0.000 0.903 61 Q HN 0.490 nan 8.270 nan 0.000 0.433 62 Q N -0.630 119.242 119.800 0.119 0.000 2.123 62 Q HA -0.148 4.396 4.340 0.341 0.000 0.199 62 Q C 1.774 177.851 176.000 0.127 0.000 0.966 62 Q CA 1.104 56.967 55.803 0.100 0.000 0.845 62 Q CB -0.313 28.497 28.738 0.121 0.000 0.907 62 Q HN 0.552 nan 8.270 nan 0.000 0.439 63 W N 1.918 123.246 121.300 0.047 0.000 2.358 63 W HA -0.177 4.687 4.660 0.340 0.000 0.303 63 W C 1.281 177.821 176.519 0.036 0.000 1.208 63 W CA 1.163 58.544 57.345 0.060 0.000 1.274 63 W CB 0.209 29.749 29.460 0.134 0.000 1.138 63 W HN 0.131 nan 8.180 nan 0.000 0.515 64 E N 0.794 121.012 120.200 0.030 0.000 2.118 64 E HA -0.208 4.347 4.350 0.341 0.000 0.195 64 E C 1.915 178.435 176.600 -0.132 0.000 0.992 64 E CA 1.510 57.870 56.400 -0.067 0.000 0.804 64 E CB -0.371 29.343 29.700 0.023 0.000 0.741 64 E HN 0.391 nan 8.360 nan 0.000 0.458 65 K N 0.120 120.458 120.400 -0.104 0.000 2.062 65 K HA -0.091 4.433 4.320 0.341 0.000 0.205 65 K C 2.154 178.662 176.600 -0.153 0.000 1.051 65 K CA 0.533 56.767 56.287 -0.089 0.000 0.941 65 K CB -0.153 32.305 32.500 -0.071 0.000 0.719 65 K HN -0.017 nan 8.250 nan 0.000 0.440 66 L N 1.657 122.718 121.223 -0.270 0.000 2.056 66 L HA -0.177 4.367 4.340 0.341 0.000 0.207 66 L C 2.435 179.050 176.870 -0.425 0.000 1.078 66 L CA 1.681 56.294 54.840 -0.378 0.000 0.749 66 L CB -0.430 41.377 42.059 -0.419 0.000 0.901 66 L HN 0.191 nan 8.230 nan 0.000 0.433 67 Q N -1.558 117.880 119.800 -0.602 0.000 2.084 67 Q HA -0.315 4.230 4.340 0.341 0.000 0.202 67 Q C 2.258 178.121 176.000 -0.228 0.000 0.978 67 Q CA 1.878 57.379 55.803 -0.503 0.000 0.844 67 Q CB -0.284 28.078 28.738 -0.627 0.000 0.898 67 Q HN 0.740 nan 8.270 nan 0.000 0.426 68 H N 0.260 119.192 119.070 -0.231 0.000 2.319 68 H HA -0.178 4.584 4.556 0.343 0.000 0.299 68 H C 2.029 177.296 175.328 -0.101 0.000 1.092 68 H CA 2.341 58.314 56.048 -0.125 0.000 1.302 68 H CB -0.255 29.443 29.762 -0.107 0.000 1.373 68 H HN 0.316 nan 8.280 nan 0.000 0.497 69 M N -0.860 118.600 119.600 -0.234 0.000 2.108 69 M HA -0.183 4.501 4.480 0.341 0.000 0.261 69 M C 1.257 177.386 176.300 -0.284 0.000 1.066 69 M CA 1.790 56.889 55.300 -0.336 0.000 1.107 69 M CB -0.177 32.169 32.600 -0.423 0.000 1.356 69 M HN 0.305 nan 8.290 nan 0.000 0.406 70 F N 0.630 120.511 119.950 -0.115 0.000 2.259 70 F HA -0.107 4.624 4.527 0.339 0.000 0.298 70 F C 2.490 178.453 175.800 0.270 0.000 1.088 70 F CA 1.157 59.201 58.000 0.072 0.000 1.358 70 F CB -0.691 38.245 39.000 -0.107 0.000 1.040 70 F HN 0.256 nan 8.300 nan 0.000 0.505 71 Q N -0.277 119.666 119.800 0.238 0.000 2.050 71 Q HA -0.152 4.392 4.340 0.341 0.000 0.202 71 Q C 2.399 178.488 176.000 0.147 0.000 0.980 71 Q CA 1.720 57.699 55.803 0.293 0.000 0.840 71 Q CB -0.432 28.371 28.738 0.107 0.000 0.898 71 Q HN 0.234 nan 8.270 nan 0.000 0.424 72 V N 0.259 120.143 119.914 -0.049 0.000 2.343 72 V HA -0.286 4.038 4.120 0.341 0.000 0.247 72 V C 1.939 178.080 176.094 0.078 0.000 1.051 72 V CA 1.982 64.251 62.300 -0.052 0.000 1.036 72 V CB -0.706 31.012 31.823 -0.175 0.000 0.654 72 V HN 0.426 nan 8.190 nan 0.000 0.451 73 Y N 1.499 121.832 120.300 0.056 0.000 2.145 73 Y HA -0.280 4.478 4.550 0.347 0.000 0.286 73 Y C 2.765 178.792 175.900 0.212 0.000 1.145 73 Y CA 2.331 60.517 58.100 0.144 0.000 1.148 73 Y CB -0.349 38.220 38.460 0.180 0.000 0.981 73 Y HN 0.099 nan 8.280 nan 0.000 0.507 74 R N -0.157 120.381 120.500 0.063 0.000 2.083 74 R HA -0.145 4.399 4.340 0.341 0.000 0.237 74 R C 2.034 178.280 176.300 -0.091 0.000 1.137 74 R CA 2.058 58.083 56.100 -0.125 0.000 0.951 74 R CB -0.613 29.612 30.300 -0.125 0.000 0.851 74 R HN 0.363 nan 8.270 nan 0.000 0.434 75 V N 0.329 120.228 119.914 -0.025 0.000 2.343 75 V HA -0.213 4.112 4.120 0.341 0.000 0.247 75 V C 2.279 178.358 176.094 -0.025 0.000 1.051 75 V CA 2.085 64.372 62.300 -0.022 0.000 1.036 75 V CB -0.281 31.540 31.823 -0.002 0.000 0.654 75 V HN 0.384 nan 8.190 nan 0.000 0.451 76 S N -0.364 115.319 115.700 -0.028 0.000 2.356 76 S HA -0.179 4.496 4.470 0.341 0.000 0.223 76 S C 1.776 176.348 174.600 -0.046 0.000 1.032 76 S CA 1.837 60.025 58.200 -0.020 0.000 1.005 76 S CB -0.469 62.744 63.200 0.022 0.000 0.867 76 S HN 0.613 nan 8.310 nan 0.000 0.449 77 F N 2.561 122.351 119.950 -0.267 0.000 2.069 77 F HA -0.216 4.501 4.527 0.316 0.000 0.298 77 F C 2.442 178.207 175.800 -0.059 0.000 1.113 77 F CA 1.855 59.705 58.000 -0.251 0.000 1.214 77 F CB -0.898 37.757 39.000 -0.574 0.000 0.978 77 F HN 0.110 nan 8.300 nan 0.000 0.474 78 T N 0.853 115.403 114.554 -0.008 0.000 2.746 78 T HA -0.229 4.325 4.350 0.341 0.000 0.267 78 T C 2.081 176.772 174.700 -0.015 0.000 1.039 78 T CA 1.611 63.743 62.100 0.054 0.000 1.142 78 T CB -0.409 68.505 68.868 0.077 0.000 0.866 78 T HN 0.304 nan 8.240 nan 0.000 0.444 79 R N 0.907 121.377 120.500 -0.050 0.000 2.075 79 R HA -0.129 4.415 4.340 0.341 0.000 0.232 79 R C 1.803 178.041 176.300 -0.103 0.000 1.126 79 R CA 1.698 57.770 56.100 -0.047 0.000 0.963 79 R CB -0.284 29.996 30.300 -0.033 0.000 0.858 79 R HN 0.241 nan 8.270 nan 0.000 0.435 80 D N 0.741 121.042 120.400 -0.164 0.000 2.104 80 D HA -0.169 4.675 4.640 0.341 0.000 0.194 80 D C 1.911 178.043 176.300 -0.280 0.000 0.994 80 D CA 1.214 55.092 54.000 -0.204 0.000 0.830 80 D CB -0.107 40.558 40.800 -0.225 0.000 0.959 80 D HN 0.217 nan 8.370 nan 0.000 0.452 81 I N 0.750 121.052 120.570 -0.447 0.000 2.252 81 I HA -0.182 4.192 4.170 0.341 0.000 0.245 81 I C 2.273 178.162 176.117 -0.379 0.000 1.102 81 I CA 1.069 62.040 61.300 -0.549 0.000 1.385 81 I CB -1.090 36.300 38.000 -1.016 0.000 1.064 81 I HN 0.116 nan 8.210 nan 0.000 0.414 82 Q N 0.251 119.930 119.800 -0.202 0.000 2.124 82 Q HA -0.192 4.352 4.340 0.341 0.000 0.202 82 Q C 2.092 178.060 176.000 -0.053 0.000 0.977 82 Q CA 1.113 56.906 55.803 -0.015 0.000 0.850 82 Q CB 0.035 28.837 28.738 0.107 0.000 0.901 82 Q HN 0.426 nan 8.270 nan 0.000 0.429 83 E N 0.530 120.679 120.200 -0.086 0.000 2.107 83 E HA -0.145 4.409 4.350 0.341 0.000 0.191 83 E C 1.964 178.504 176.600 -0.100 0.000 0.982 83 E CA 0.559 56.913 56.400 -0.076 0.000 0.809 83 E CB -0.175 29.482 29.700 -0.072 0.000 0.756 83 E HN 0.207 nan 8.360 nan 0.000 0.459 84 L N 0.696 121.838 121.223 -0.136 0.000 2.017 84 L HA -0.141 4.403 4.340 0.341 0.000 0.208 84 L C 2.283 179.051 176.870 -0.169 0.000 1.073 84 L CA 1.314 56.077 54.840 -0.129 0.000 0.745 84 L CB -0.582 41.399 42.059 -0.130 0.000 0.894 84 L HN -0.099 nan 8.230 nan 0.000 0.432 85 V N -0.286 119.489 119.914 -0.233 0.000 2.332 85 V HA -0.323 4.002 4.120 0.341 0.000 0.248 85 V C 2.593 178.544 176.094 -0.239 0.000 1.055 85 V CA 2.058 64.162 62.300 -0.327 0.000 1.038 85 V CB -0.759 30.751 31.823 -0.522 0.000 0.651 85 V HN 0.459 nan 8.190 nan 0.000 0.450 86 K N -0.468 119.845 120.400 -0.144 0.000 2.057 86 K HA -0.197 4.327 4.320 0.341 0.000 0.207 86 K C 2.210 178.752 176.600 -0.097 0.000 1.049 86 K CA 2.020 58.253 56.287 -0.090 0.000 0.931 86 K CB -0.262 32.212 32.500 -0.044 0.000 0.714 86 K HN 0.441 nan 8.250 nan 0.000 0.440 87 M N 0.030 119.570 119.600 -0.100 0.000 2.229 87 M HA -0.097 4.587 4.480 0.341 0.000 0.264 87 M C 1.585 177.821 176.300 -0.108 0.000 1.063 87 M CA 1.321 56.571 55.300 -0.084 0.000 1.114 87 M CB 0.229 32.789 32.600 -0.067 0.000 1.387 87 M HN 0.063 nan 8.290 nan 0.000 0.420 88 M N -0.126 119.376 119.600 -0.163 0.000 2.558 88 M HA 0.098 4.782 4.480 0.341 0.000 0.255 88 M C 1.073 177.240 176.300 -0.222 0.000 1.113 88 M CA 0.253 55.420 55.300 -0.221 0.000 1.097 88 M CB -0.990 31.385 32.600 -0.374 0.000 1.426 88 M HN 0.233 nan 8.290 nan 0.000 0.488 89 S N 3.200 118.787 115.700 -0.188 0.000 2.593 89 S HA 0.026 4.700 4.470 0.341 0.000 0.300 89 S C -1.505 173.022 174.600 -0.122 0.000 1.267 89 S CA -0.592 57.514 58.200 -0.157 0.000 1.065 89 S CB 0.375 63.506 63.200 -0.114 0.000 0.807 89 S HN 0.227 nan 8.310 nan 0.000 0.499 90 P HA 0.321 nan 4.420 nan 0.000 0.274 90 P C 0.092 177.299 177.300 -0.155 0.000 1.673 90 P CA -0.335 62.692 63.100 -0.122 0.000 1.193 90 P CB 0.203 31.856 31.700 -0.078 0.000 1.571 91 K N 0.230 120.509 120.400 -0.202 0.000 2.217 91 K HA 0.006 4.530 4.320 0.341 0.000 0.202 91 K C 0.455 176.864 176.600 -0.319 0.000 1.051 91 K CA 0.828 56.972 56.287 -0.238 0.000 0.952 91 K CB 0.218 32.559 32.500 -0.265 0.000 0.736 91 K HN 0.162 nan 8.250 nan 0.000 0.453 92 E N 2.058 122.022 120.200 -0.392 0.000 2.376 92 E HA 0.142 4.696 4.350 0.341 0.000 0.236 92 E C -1.211 175.220 176.600 -0.282 0.000 0.962 92 E CA -0.255 55.903 56.400 -0.403 0.000 0.768 92 E CB 0.993 30.265 29.700 -0.713 0.000 1.236 92 E HN 0.085 nan 8.360 nan 0.000 0.431 93 D N 0.633 120.937 120.400 -0.161 0.000 2.360 93 D HA 0.101 4.945 4.640 0.341 0.000 0.242 93 D C 0.148 176.409 176.300 -0.065 0.000 1.184 93 D CA 0.182 54.118 54.000 -0.106 0.000 0.930 93 D CB 0.600 41.382 40.800 -0.029 0.000 1.161 93 D HN 0.249 nan 8.370 nan 0.000 0.447 94 Y N 0.357 120.674 120.300 0.028 0.000 2.299 94 Y HA 0.247 5.043 4.550 0.410 0.000 0.335 94 Y C -1.216 174.712 175.900 0.047 0.000 1.287 94 Y CA -1.481 56.661 58.100 0.069 0.000 1.424 94 Y CB 0.399 38.912 38.460 0.087 0.000 1.326 94 Y HN 0.215 nan 8.280 nan 0.000 0.567 95 P HA 0.337 nan 4.420 nan 0.000 0.277 95 P C -1.099 176.381 177.300 0.299 0.000 1.240 95 P CA -0.016 63.265 63.100 0.301 0.000 0.798 95 P CB 1.355 33.147 31.700 0.154 0.000 0.979 96 I N 0.854 121.684 120.570 0.433 0.000 2.582 96 I HA 0.315 4.689 4.170 0.341 0.000 0.292 96 I C -0.148 176.219 176.117 0.417 0.000 1.066 96 I CA -0.771 60.755 61.300 0.377 0.000 1.053 96 I CB 2.439 40.716 38.000 0.461 0.000 1.241 96 I HN 0.309 nan 8.210 nan 0.000 0.421 97 E N 6.805 127.159 120.200 0.258 0.000 2.210 97 E HA 0.656 5.211 4.350 0.341 0.000 0.266 97 E C -1.650 175.155 176.600 0.342 0.000 0.883 97 E CA -0.339 56.236 56.400 0.293 0.000 0.761 97 E CB 1.545 31.343 29.700 0.163 0.000 1.156 97 E HN 0.428 nan 8.360 nan 0.000 0.412 98 I N 3.648 124.487 120.570 0.449 0.000 2.498 98 I HA 0.347 4.722 4.170 0.341 0.000 0.290 98 I C -0.461 175.869 176.117 0.355 0.000 1.032 98 I CA -0.771 60.814 61.300 0.475 0.000 1.073 98 I CB 2.031 40.422 38.000 0.651 0.000 1.251 98 I HN 0.448 nan 8.210 nan 0.000 0.426 99 Q N 5.759 125.739 119.800 0.300 0.000 2.353 99 Q HA 0.704 5.249 4.340 0.341 0.000 0.268 99 Q C -1.302 174.841 176.000 0.238 0.000 1.045 99 Q CA -0.724 55.215 55.803 0.227 0.000 0.811 99 Q CB 3.551 32.406 28.738 0.196 0.000 1.305 99 Q HN 0.513 nan 8.270 nan 0.000 0.447 100 L N 0.880 122.217 121.223 0.189 0.000 2.386 100 L HA 0.725 5.270 4.340 0.341 0.000 0.271 100 L C -1.268 175.720 176.870 0.197 0.000 0.993 100 L CA -0.385 54.586 54.840 0.218 0.000 0.819 100 L CB 2.111 44.280 42.059 0.182 0.000 1.294 100 L HN 0.604 nan 8.230 nan 0.000 0.414 101 S N 3.852 119.700 115.700 0.246 0.000 2.659 101 S HA 0.895 5.570 4.470 0.341 0.000 0.312 101 S C -0.877 173.925 174.600 0.337 0.000 1.114 101 S CA -0.072 58.281 58.200 0.255 0.000 1.063 101 S CB 1.285 64.612 63.200 0.211 0.000 0.996 101 S HN 0.931 nan 8.310 nan 0.000 0.478 102 A N 3.327 126.261 122.820 0.189 0.000 2.475 102 A HA 1.030 5.554 4.320 0.341 0.000 0.301 102 A C 0.286 177.606 177.584 -0.439 0.000 1.059 102 A CA -0.168 51.809 52.037 -0.099 0.000 0.710 102 A CB 1.320 20.301 19.000 -0.031 0.000 1.288 102 A HN 1.721 nan 8.150 nan 0.000 0.408 103 G N -0.969 107.190 108.800 -1.068 0.000 2.404 103 G HA2 0.571 4.736 3.960 0.341 0.000 0.253 103 G HA3 0.571 4.736 3.960 0.341 0.000 0.253 103 G C -0.724 173.725 174.900 -0.752 0.000 1.253 103 G CA 0.402 45.114 45.100 -0.646 0.000 0.917 103 G HN 2.443 nan 8.290 nan 0.000 0.480 104 c N -1.549 117.016 118.600 -0.059 0.000 3.082 104 c HA 0.844 5.619 4.570 0.341 0.000 0.324 104 c C -0.698 173.556 174.090 0.274 0.000 1.210 104 c CA -0.924 55.467 56.329 0.103 0.000 1.366 104 c CB 1.300 43.845 42.510 0.058 0.000 1.756 104 c HN 1.016 nan 8.230 nan 0.000 0.485 105 E N 2.381 122.706 120.200 0.208 0.000 2.174 105 E HA 0.509 5.063 4.350 0.341 0.000 0.282 105 E C -0.645 175.739 176.600 -0.360 0.000 0.992 105 E CA -0.403 55.983 56.400 -0.023 0.000 0.803 105 E CB 0.799 30.473 29.700 -0.043 0.000 1.090 105 E HN 0.662 nan 8.360 nan 0.000 0.396 106 M N 4.501 123.925 119.600 -0.295 0.000 2.129 106 M HA 0.299 4.984 4.480 0.341 0.000 0.348 106 M C -1.079 174.987 176.300 -0.389 0.000 1.116 106 M CA -0.449 54.683 55.300 -0.280 0.000 1.022 106 M CB 0.024 32.605 32.600 -0.031 0.000 1.599 106 M HN 0.379 nan 8.290 nan 0.000 0.449 107 Y N 1.136 121.494 120.300 0.095 0.000 2.621 107 Y HA 0.644 5.399 4.550 0.341 0.000 0.334 107 Y C -1.972 173.961 175.900 0.056 0.000 1.074 107 Y CA -2.755 55.386 58.100 0.069 0.000 1.149 107 Y CB -0.530 37.961 38.460 0.053 0.000 1.302 107 Y HN 0.504 nan 8.280 nan 0.000 0.501 108 P HA -0.001 nan 4.420 nan 0.000 0.267 108 P C 0.544 177.915 177.300 0.118 0.000 1.158 108 P CA 2.027 65.206 63.100 0.132 0.000 0.756 108 P CB -0.034 31.727 31.700 0.101 0.000 0.766 109 G N 2.960 111.805 108.800 0.076 0.000 2.499 109 G HA2 -0.243 3.921 3.960 0.341 0.000 0.232 109 G HA3 -0.243 3.921 3.960 0.341 0.000 0.232 109 G C 0.485 175.420 174.900 0.057 0.000 1.251 109 G CA 0.102 45.238 45.100 0.061 0.000 0.917 109 G HN 0.499 nan 8.290 nan 0.000 0.580 110 N N 1.296 120.027 118.700 0.053 0.000 2.184 110 N HA 0.407 5.351 4.740 0.341 0.000 0.206 110 N C 1.208 176.757 175.510 0.065 0.000 1.151 110 N CA 0.823 53.899 53.050 0.043 0.000 0.878 110 N CB 0.540 39.040 38.487 0.021 0.000 1.014 110 N HN 1.191 nan 8.380 nan 0.000 0.512 111 A N 1.565 124.447 122.820 0.103 0.000 2.624 111 A HA 0.214 4.739 4.320 0.341 0.000 0.231 111 A C 0.656 178.358 177.584 0.197 0.000 1.034 111 A CA 0.666 52.800 52.037 0.162 0.000 0.754 111 A CB -0.048 19.076 19.000 0.207 0.000 0.953 111 A HN 0.346 nan 8.150 nan 0.000 0.509 112 S N 0.649 116.465 115.700 0.195 0.000 2.587 112 S HA 0.650 5.324 4.470 0.341 0.000 0.269 112 S C -1.028 173.701 174.600 0.215 0.000 1.154 112 S CA -0.364 57.913 58.200 0.129 0.000 0.824 112 S CB 1.506 64.725 63.200 0.031 0.000 1.118 112 S HN 1.255 nan 8.310 nan 0.000 0.462 113 E N 0.585 120.924 120.200 0.231 0.000 2.266 113 E HA 0.744 5.299 4.350 0.341 0.000 0.268 113 E C -1.107 175.648 176.600 0.259 0.000 0.879 113 E CA -0.565 56.000 56.400 0.276 0.000 0.762 113 E CB 2.126 32.063 29.700 0.395 0.000 1.199 113 E HN 0.631 nan 8.360 nan 0.000 0.422 114 S N 2.384 118.219 115.700 0.225 0.000 2.704 114 S HA 0.807 5.481 4.470 0.341 0.000 0.305 114 S C -1.170 173.609 174.600 0.300 0.000 1.107 114 S CA -0.656 57.622 58.200 0.129 0.000 0.993 114 S CB 0.618 63.819 63.200 0.001 0.000 1.110 114 S HN 0.500 nan 8.310 nan 0.000 0.534 115 F N -0.460 119.595 119.950 0.176 0.000 2.678 115 F HA 0.781 5.511 4.527 0.338 0.000 0.308 115 F C -1.629 174.267 175.800 0.160 0.000 1.118 115 F CA -1.214 56.900 58.000 0.191 0.000 0.959 115 F CB 1.209 40.197 39.000 -0.021 0.000 1.305 115 F HN 0.477 nan 8.300 nan 0.000 0.443 116 L N 3.175 124.680 121.223 0.470 0.000 2.611 116 L HA 0.493 5.037 4.340 0.341 0.000 0.263 116 L C -1.750 175.543 176.870 0.704 0.000 0.969 116 L CA -0.086 55.008 54.840 0.422 0.000 0.894 116 L CB 1.308 43.515 42.059 0.246 0.000 1.229 116 L HN 0.933 nan 8.230 nan 0.000 0.416 117 H N 3.306 122.628 119.070 0.420 0.000 2.569 117 H HA 0.681 5.440 4.556 0.339 0.000 0.357 117 H C -1.075 174.493 175.328 0.399 0.000 1.153 117 H CA -1.139 55.155 56.048 0.410 0.000 1.193 117 H CB 2.876 32.702 29.762 0.106 0.000 1.602 117 H HN 0.242 nan 8.280 nan 0.000 0.523 118 V N 1.721 121.987 119.914 0.587 0.000 2.588 118 V HA 0.556 4.880 4.120 0.341 0.000 0.304 118 V C -0.407 175.954 176.094 0.445 0.000 1.042 118 V CA -0.702 61.872 62.300 0.458 0.000 0.877 118 V CB 1.537 33.608 31.823 0.414 0.000 0.996 118 V HN 0.906 nan 8.190 nan 0.000 0.425 119 A N 4.153 127.201 122.820 0.380 0.000 2.355 119 A HA 0.942 5.466 4.320 0.341 0.000 0.324 119 A C -1.430 176.384 177.584 0.384 0.000 1.117 119 A CA -0.474 51.776 52.037 0.354 0.000 0.785 119 A CB 1.506 20.676 19.000 0.283 0.000 1.254 119 A HN 0.881 nan 8.150 nan 0.000 0.453 120 F N 1.486 121.540 119.950 0.174 0.000 2.518 120 F HA 0.457 5.178 4.527 0.324 0.000 0.323 120 F C 0.259 176.155 175.800 0.160 0.000 1.129 120 F CA -0.567 57.535 58.000 0.170 0.000 0.920 120 F CB 1.659 40.737 39.000 0.130 0.000 1.160 120 F HN 0.699 nan 8.300 nan 0.000 0.440 121 Q N 4.319 123.847 119.800 -0.454 0.000 2.453 121 Q HA -0.209 4.336 4.340 0.341 0.000 0.294 121 Q C 1.098 177.043 176.000 -0.092 0.000 1.295 121 Q CA 1.364 56.954 55.803 -0.356 0.000 0.853 121 Q CB -2.072 26.321 28.738 -0.574 0.000 1.193 121 Q HN 1.671 nan 8.270 nan 0.000 0.461 122 G N -0.626 108.185 108.800 0.018 0.000 2.179 122 G HA2 -0.361 3.803 3.960 0.341 0.000 0.260 122 G HA3 -0.361 3.803 3.960 0.341 0.000 0.260 122 G C 0.035 174.995 174.900 0.099 0.000 0.977 122 G CA 0.748 45.887 45.100 0.065 0.000 0.641 122 G HN 0.442 nan 8.290 nan 0.000 0.533 123 K N -0.377 120.100 120.400 0.129 0.000 2.397 123 K HA 0.568 5.092 4.320 0.341 0.000 0.253 123 K C -0.062 176.687 176.600 0.249 0.000 0.932 123 K CA -1.274 55.112 56.287 0.165 0.000 0.795 123 K CB 0.885 33.462 32.500 0.128 0.000 1.159 123 K HN 0.156 nan 8.250 nan 0.000 0.424 124 Y N 4.890 125.248 120.300 0.096 0.000 2.802 124 Y HA 0.010 4.762 4.550 0.337 0.000 0.333 124 Y C 0.502 176.441 175.900 0.066 0.000 1.244 124 Y CA 0.574 58.726 58.100 0.087 0.000 1.558 124 Y CB 0.395 38.884 38.460 0.048 0.000 1.233 124 Y HN 0.405 nan 8.280 nan 0.000 0.547 125 V N 3.617 123.516 119.914 -0.026 0.000 3.431 125 V HA 0.384 4.709 4.120 0.341 0.000 0.255 125 V C -0.069 175.855 176.094 -0.284 0.000 1.403 125 V CA 0.207 62.395 62.300 -0.188 0.000 1.101 125 V CB 0.169 31.965 31.823 -0.046 0.000 0.891 125 V HN 0.370 nan 8.190 nan 0.000 0.446 126 V N 2.202 122.037 119.914 -0.130 0.000 2.841 126 V HA 0.707 5.031 4.120 0.341 0.000 0.310 126 V C -0.593 175.628 176.094 0.212 0.000 1.090 126 V CA -0.644 61.671 62.300 0.025 0.000 0.930 126 V CB 2.354 34.268 31.823 0.152 0.000 1.014 126 V HN 0.826 nan 8.190 nan 0.000 0.425 127 R N 2.472 123.116 120.500 0.240 0.000 2.836 127 R HA 0.707 5.251 4.340 0.341 0.000 0.269 127 R C -1.743 174.801 176.300 0.408 0.000 1.010 127 R CA -0.703 55.636 56.100 0.399 0.000 0.930 127 R CB 2.011 32.476 30.300 0.274 0.000 1.218 127 R HN 0.470 nan 8.270 nan 0.000 0.473 128 F N 1.836 121.905 119.950 0.199 0.000 2.408 128 F HA 0.502 5.232 4.527 0.339 0.000 0.344 128 F C -1.057 174.854 175.800 0.185 0.000 1.112 128 F CA -0.235 57.687 58.000 -0.130 0.000 1.096 128 F CB 1.288 39.928 39.000 -0.600 0.000 1.129 128 F HN 0.519 nan 8.300 nan 0.000 0.486 129 W N 8.041 129.021 121.300 -0.533 0.000 3.211 129 W HA 0.421 5.285 4.660 0.339 0.000 0.335 129 W C 0.110 176.428 176.519 -0.335 0.000 1.113 129 W CA -0.110 57.108 57.345 -0.211 0.000 1.235 129 W CB 1.734 31.150 29.460 -0.073 0.000 1.365 129 W HN 0.969 nan 8.180 nan 0.000 0.476 130 G N 2.606 111.069 108.800 -0.562 0.000 2.950 130 G HA2 -0.386 3.778 3.960 0.341 0.000 0.299 130 G HA3 -0.386 3.778 3.960 0.341 0.000 0.299 130 G C 0.586 175.338 174.900 -0.247 0.000 1.310 130 G CA 1.651 46.487 45.100 -0.440 0.000 0.994 130 G HN 1.139 nan 8.290 nan 0.000 0.575 131 T N -1.786 112.591 114.554 -0.295 0.000 3.145 131 T HA 0.647 5.202 4.350 0.341 0.000 0.281 131 T C 0.422 174.896 174.700 -0.376 0.000 1.003 131 T CA 1.276 63.278 62.100 -0.165 0.000 0.901 131 T CB 0.061 68.903 68.868 -0.043 0.000 1.112 131 T HN 2.070 nan 8.240 nan 0.000 0.535 132 S N -0.632 114.551 115.700 -0.860 0.000 2.607 132 S HA 0.720 5.394 4.470 0.341 0.000 0.273 132 S C -1.519 172.539 174.600 -0.903 0.000 1.148 132 S CA -1.292 56.521 58.200 -0.644 0.000 0.833 132 S CB 0.584 63.681 63.200 -0.171 0.000 1.130 132 S HN 0.394 nan 8.310 nan 0.000 0.470 133 W N 1.492 122.658 121.300 -0.223 0.000 2.261 133 W HA 0.568 5.436 4.660 0.346 0.000 0.323 133 W C 0.456 176.948 176.519 -0.045 0.000 1.243 133 W CA 0.041 57.375 57.345 -0.018 0.000 1.210 133 W CB 0.762 30.306 29.460 0.140 0.000 1.149 133 W HN 0.888 nan 8.180 nan 0.000 0.562 134 Q N 1.131 121.060 119.800 0.215 0.000 2.271 134 Q HA 0.451 4.995 4.340 0.341 0.000 0.268 134 Q C -0.579 175.432 176.000 0.019 0.000 1.021 134 Q CA -0.825 55.021 55.803 0.072 0.000 0.802 134 Q CB 1.546 30.301 28.738 0.029 0.000 1.282 134 Q HN 0.437 nan 8.270 nan 0.000 0.431 135 T N 0.152 114.679 114.554 -0.044 0.000 2.918 135 T HA 0.455 5.010 4.350 0.341 0.000 0.302 135 T C 0.716 175.315 174.700 -0.168 0.000 1.045 135 T CA -0.294 61.732 62.100 -0.122 0.000 1.114 135 T CB 0.984 69.762 68.868 -0.150 0.000 0.965 135 T HN 0.835 nan 8.240 nan 0.000 0.540 136 V N -0.542 119.208 119.914 -0.273 0.000 2.743 136 V HA 0.617 4.942 4.120 0.341 0.000 0.301 136 V C -2.704 173.263 176.094 -0.211 0.000 1.057 136 V CA -2.727 59.386 62.300 -0.312 0.000 1.006 136 V CB 0.209 31.670 31.823 -0.603 0.000 1.024 136 V HN 0.734 nan 8.190 nan 0.000 0.473 137 P HA 0.394 nan 4.420 nan 0.000 0.268 137 P C 0.883 178.127 177.300 -0.093 0.000 1.204 137 P CA 1.436 64.474 63.100 -0.103 0.000 0.768 137 P CB 0.836 32.492 31.700 -0.074 0.000 0.842 138 G N 1.405 110.162 108.800 -0.072 0.000 2.232 138 G HA2 -0.139 4.025 3.960 0.341 0.000 0.226 138 G HA3 -0.139 4.025 3.960 0.341 0.000 0.226 138 G C 0.438 175.305 174.900 -0.055 0.000 0.996 138 G CA -0.020 45.051 45.100 -0.049 0.000 0.626 138 G HN 0.846 nan 8.290 nan 0.000 0.509 139 A N 1.241 124.001 122.820 -0.101 0.000 2.425 139 A HA 0.646 5.170 4.320 0.341 0.000 0.242 139 A C -1.425 176.086 177.584 -0.122 0.000 1.077 139 A CA -0.298 51.667 52.037 -0.121 0.000 0.781 139 A CB -0.095 18.790 19.000 -0.191 0.000 1.020 139 A HN 0.230 nan 8.150 nan 0.000 0.494 140 P HA 0.121 nan 4.420 nan 0.000 0.271 140 P C 0.812 177.967 177.300 -0.241 0.000 1.216 140 P CA 0.216 63.245 63.100 -0.118 0.000 0.776 140 P CB 0.868 32.510 31.700 -0.096 0.000 0.881 141 S N 1.891 117.545 115.700 -0.076 0.000 2.481 141 S HA -0.097 4.577 4.470 0.341 0.000 0.231 141 S C 1.536 176.092 174.600 -0.073 0.000 0.996 141 S CA 0.029 58.185 58.200 -0.073 0.000 0.942 141 S CB -0.951 62.249 63.200 -0.000 0.000 0.768 141 S HN 0.706 nan 8.310 nan 0.000 0.520 142 W N 1.592 122.854 121.300 -0.063 0.000 2.611 142 W HA 0.158 5.016 4.660 0.329 0.000 0.251 142 W C 0.890 177.341 176.519 -0.113 0.000 1.265 142 W CA -0.126 57.169 57.345 -0.083 0.000 1.295 142 W CB -0.837 28.569 29.460 -0.090 0.000 1.129 142 W HN 0.284 nan 8.180 nan 0.000 0.630 143 L N 1.016 121.749 121.223 -0.817 0.000 2.478 143 L HA -0.094 4.450 4.340 0.341 0.000 0.223 143 L C 2.113 178.784 176.870 -0.331 0.000 1.140 143 L CA 0.821 55.215 54.840 -0.744 0.000 0.842 143 L CB -0.594 40.979 42.059 -0.810 0.000 0.953 143 L HN -0.215 nan 8.230 nan 0.000 0.452 144 D N 0.209 120.481 120.400 -0.214 0.000 2.097 144 D HA -0.185 4.659 4.640 0.341 0.000 0.195 144 D C 2.045 178.298 176.300 -0.079 0.000 0.989 144 D CA 1.078 55.005 54.000 -0.122 0.000 0.827 144 D CB -0.041 40.713 40.800 -0.078 0.000 0.966 144 D HN 0.116 nan 8.370 nan 0.000 0.456 145 L N 1.195 122.386 121.223 -0.053 0.000 1.994 145 L HA -0.063 4.482 4.340 0.341 0.000 0.208 145 L C -1.041 175.805 176.870 -0.040 0.000 1.071 145 L CA 1.902 56.727 54.840 -0.026 0.000 0.745 145 L CB -1.565 40.495 42.059 0.001 0.000 0.892 145 L HN -0.015 nan 8.230 nan 0.000 0.431 146 P HA -0.170 nan 4.420 nan 0.000 0.216 146 P C 2.029 179.264 177.300 -0.109 0.000 1.150 146 P CA 1.400 64.449 63.100 -0.084 0.000 0.837 146 P CB -0.139 31.495 31.700 -0.110 0.000 0.786 147 I N -0.099 120.401 120.570 -0.116 0.000 2.353 147 I HA -0.152 4.223 4.170 0.341 0.000 0.248 147 I C 2.321 178.430 176.117 -0.012 0.000 1.119 147 I CA 1.260 62.509 61.300 -0.085 0.000 1.417 147 I CB -1.274 36.690 38.000 -0.059 0.000 1.078 147 I HN 0.025 nan 8.210 nan 0.000 0.421 148 K N 1.433 121.826 120.400 -0.012 0.000 2.032 148 K HA -0.149 4.376 4.320 0.341 0.000 0.209 148 K C 2.071 178.684 176.600 0.021 0.000 1.048 148 K CA 1.434 57.730 56.287 0.015 0.000 0.927 148 K CB -0.289 32.213 32.500 0.003 0.000 0.712 148 K HN 0.158 nan 8.250 nan 0.000 0.441 149 V N 1.829 121.741 119.914 -0.004 0.000 2.358 149 V HA -0.238 4.086 4.120 0.341 0.000 0.246 149 V C 2.513 178.610 176.094 0.005 0.000 1.047 149 V CA 1.478 63.777 62.300 -0.001 0.000 1.035 149 V CB -0.466 31.346 31.823 -0.019 0.000 0.658 149 V HN 0.290 nan 8.190 nan 0.000 0.452 150 L N 0.809 122.014 121.223 -0.030 0.000 2.083 150 L HA -0.140 4.405 4.340 0.341 0.000 0.209 150 L C 2.124 179.067 176.870 0.121 0.000 1.083 150 L CA 1.917 56.732 54.840 -0.041 0.000 0.752 150 L CB -0.910 40.986 42.059 -0.272 0.000 0.899 150 L HN 0.286 nan 8.230 nan 0.000 0.433 151 N N 0.118 118.921 118.700 0.171 0.000 2.443 151 N HA -0.102 4.843 4.740 0.341 0.000 0.184 151 N C 1.635 177.245 175.510 0.166 0.000 1.037 151 N CA 1.168 54.366 53.050 0.246 0.000 0.896 151 N CB -0.212 38.391 38.487 0.192 0.000 0.959 151 N HN 0.573 nan 8.380 nan 0.000 0.442 152 A N -0.083 122.803 122.820 0.110 0.000 2.169 152 A HA -0.048 4.477 4.320 0.341 0.000 0.212 152 A C 0.760 178.397 177.584 0.089 0.000 1.153 152 A CA 0.156 52.242 52.037 0.082 0.000 0.756 152 A CB 0.026 19.057 19.000 0.052 0.000 0.813 152 A HN 0.048 nan 8.150 nan 0.000 0.471 153 D N 0.315 120.784 120.400 0.115 0.000 2.435 153 D HA 0.184 5.029 4.640 0.341 0.000 0.230 153 D C 0.956 177.339 176.300 0.138 0.000 1.215 153 D CA 0.025 54.092 54.000 0.112 0.000 0.947 153 D CB 0.328 41.195 40.800 0.112 0.000 1.048 153 D HN 0.422 nan 8.370 nan 0.000 0.512 154 Q N 1.782 121.644 119.800 0.103 0.000 2.119 154 Q HA -0.055 4.489 4.340 0.341 0.000 0.201 154 Q C 1.970 178.025 176.000 0.092 0.000 0.972 154 Q CA 1.181 57.043 55.803 0.099 0.000 0.847 154 Q CB 0.139 28.917 28.738 0.068 0.000 0.903 154 Q HN 0.614 nan 8.270 nan 0.000 0.433 155 G N 0.056 108.902 108.800 0.076 0.000 2.418 155 G HA2 -0.259 3.905 3.960 0.341 0.000 0.217 155 G HA3 -0.259 3.905 3.960 0.341 0.000 0.217 155 G C 1.389 176.330 174.900 0.068 0.000 1.158 155 G CA 1.337 46.472 45.100 0.058 0.000 0.771 155 G HN 0.258 nan 8.290 nan 0.000 0.545 156 T N 0.390 115.011 114.554 0.113 0.000 2.777 156 T HA -0.099 4.455 4.350 0.341 0.000 0.266 156 T C 2.674 177.464 174.700 0.151 0.000 1.040 156 T CA 1.568 63.757 62.100 0.149 0.000 1.141 156 T CB -0.263 68.742 68.868 0.229 0.000 0.868 156 T HN 0.334 nan 8.240 nan 0.000 0.444 157 S N 0.885 116.707 115.700 0.204 0.000 2.368 157 S HA -0.061 4.614 4.470 0.341 0.000 0.225 157 S C 2.360 176.994 174.600 0.058 0.000 1.030 157 S CA 1.324 59.649 58.200 0.208 0.000 0.999 157 S CB -0.456 62.913 63.200 0.281 0.000 0.844 157 S HN 0.506 nan 8.310 nan 0.000 0.459 158 A N 0.495 123.344 122.820 0.048 0.000 1.898 158 A HA -0.035 4.489 4.320 0.341 0.000 0.216 158 A C 2.368 179.919 177.584 -0.054 0.000 1.181 158 A CA 2.169 54.208 52.037 0.003 0.000 0.620 158 A CB -1.531 17.477 19.000 0.013 0.000 0.819 158 A HN 0.582 nan 8.150 nan 0.000 0.442 159 T N -0.262 114.256 114.554 -0.061 0.000 2.708 159 T HA -0.130 4.424 4.350 0.341 0.000 0.266 159 T C 1.882 176.468 174.700 -0.189 0.000 1.037 159 T CA 1.679 63.714 62.100 -0.109 0.000 1.146 159 T CB -0.445 68.369 68.868 -0.091 0.000 0.865 159 T HN 0.151 nan 8.240 nan 0.000 0.435 160 V N 1.525 121.278 119.914 -0.269 0.000 2.358 160 V HA -0.208 4.116 4.120 0.341 0.000 0.246 160 V C 2.642 178.429 176.094 -0.511 0.000 1.047 160 V CA 1.626 63.621 62.300 -0.509 0.000 1.035 160 V CB -0.712 30.543 31.823 -0.947 0.000 0.658 160 V HN 0.515 nan 8.190 nan 0.000 0.452 161 Q N -0.739 118.834 119.800 -0.378 0.000 2.061 161 Q HA -0.286 4.258 4.340 0.341 0.000 0.204 161 Q C 2.289 178.214 176.000 -0.124 0.000 0.984 161 Q CA 2.310 58.018 55.803 -0.159 0.000 0.846 161 Q CB -0.304 28.422 28.738 -0.021 0.000 0.902 161 Q HN 0.666 nan 8.270 nan 0.000 0.421 162 M N 0.554 120.083 119.600 -0.118 0.000 2.065 162 M HA -0.212 4.472 4.480 0.341 0.000 0.259 162 M C 1.954 178.191 176.300 -0.105 0.000 1.069 162 M CA 1.568 56.811 55.300 -0.094 0.000 1.110 162 M CB -0.064 32.483 32.600 -0.089 0.000 1.328 162 M HN 0.224 nan 8.290 nan 0.000 0.405 163 L N 0.285 121.421 121.223 -0.145 0.000 2.042 163 L HA -0.252 4.293 4.340 0.341 0.000 0.210 163 L C 2.430 179.242 176.870 -0.097 0.000 1.076 163 L CA 1.315 56.078 54.840 -0.128 0.000 0.749 163 L CB -0.643 41.316 42.059 -0.168 0.000 0.893 163 L HN 0.430 nan 8.230 nan 0.000 0.432 164 L N -0.770 120.375 121.223 -0.131 0.000 2.049 164 L HA -0.135 4.410 4.340 0.341 0.000 0.203 164 L C 2.166 179.002 176.870 -0.057 0.000 1.074 164 L CA 1.031 55.811 54.840 -0.100 0.000 0.749 164 L CB -0.485 41.507 42.059 -0.111 0.000 0.907 164 L HN 0.291 nan 8.230 nan 0.000 0.439 165 N N -0.714 117.951 118.700 -0.058 0.000 2.354 165 N HA -0.097 4.847 4.740 0.341 0.000 0.179 165 N C 0.995 176.490 175.510 -0.025 0.000 1.021 165 N CA 0.977 54.005 53.050 -0.037 0.000 0.887 165 N CB 0.065 38.528 38.487 -0.041 0.000 0.974 165 N HN 0.363 nan 8.380 nan 0.000 0.437 166 D N -1.481 118.901 120.400 -0.031 0.000 3.050 166 D HA 0.097 4.941 4.640 0.341 0.000 0.281 166 D C 1.451 177.746 176.300 -0.008 0.000 1.246 166 D CA 0.720 54.709 54.000 -0.019 0.000 1.073 166 D CB -0.331 40.455 40.800 -0.023 0.000 1.382 166 D HN -0.017 nan 8.370 nan 0.000 0.433 167 T N 1.352 115.895 114.554 -0.017 0.000 2.684 167 T HA -0.176 4.379 4.350 0.341 0.000 0.267 167 T C 2.132 176.859 174.700 0.045 0.000 1.036 167 T CA 1.198 63.300 62.100 0.004 0.000 1.148 167 T CB -0.649 68.196 68.868 -0.039 0.000 0.863 167 T HN 0.202 nan 8.240 nan 0.000 0.436 168 c N 2.562 121.179 118.600 0.029 0.000 2.418 168 c HA -0.038 4.737 4.570 0.341 0.000 0.280 168 c C -0.174 173.921 174.090 0.008 0.000 1.223 168 c CA 1.025 57.383 56.329 0.049 0.000 1.736 168 c CB -1.222 41.317 42.510 0.049 0.000 2.056 168 c HN 0.416 nan 8.230 nan 0.000 0.459 169 P HA -0.079 nan 4.420 nan 0.000 0.217 169 P C 1.751 179.032 177.300 -0.031 0.000 1.150 169 P CA 1.223 64.310 63.100 -0.022 0.000 0.832 169 P CB -0.405 31.293 31.700 -0.004 0.000 0.787 170 L N -0.650 120.574 121.223 0.003 0.000 1.989 170 L HA -0.148 4.396 4.340 0.341 0.000 0.211 170 L C 2.422 179.301 176.870 0.015 0.000 1.071 170 L CA 1.873 56.719 54.840 0.010 0.000 0.749 170 L CB -1.749 40.332 42.059 0.036 0.000 0.890 170 L HN -0.183 nan 8.230 nan 0.000 0.431 171 F N -0.505 119.385 119.950 -0.100 0.000 2.095 171 F HA -0.197 4.535 4.527 0.342 0.000 0.298 171 F C 2.193 177.874 175.800 -0.198 0.000 1.104 171 F CA 2.004 59.935 58.000 -0.115 0.000 1.232 171 F CB -0.710 38.215 39.000 -0.126 0.000 0.987 171 F HN -0.044 nan 8.300 nan 0.000 0.475 172 V N 0.963 120.634 119.914 -0.405 0.000 2.427 172 V HA -0.267 4.058 4.120 0.341 0.000 0.248 172 V C 2.485 178.358 176.094 -0.370 0.000 1.051 172 V CA 2.046 64.027 62.300 -0.532 0.000 1.048 172 V CB -0.714 30.869 31.823 -0.399 0.000 0.666 172 V HN 0.272 nan 8.190 nan 0.000 0.456 173 R N 0.336 120.691 120.500 -0.241 0.000 2.105 173 R HA -0.141 4.404 4.340 0.341 0.000 0.239 173 R C 2.464 178.629 176.300 -0.226 0.000 1.135 173 R CA 1.577 57.564 56.100 -0.188 0.000 0.967 173 R CB -0.817 29.417 30.300 -0.110 0.000 0.861 173 R HN 0.594 nan 8.270 nan 0.000 0.442 174 G N 0.909 109.553 108.800 -0.261 0.000 2.408 174 G HA2 -0.192 3.973 3.960 0.341 0.000 0.217 174 G HA3 -0.192 3.973 3.960 0.341 0.000 0.217 174 G C 1.448 176.146 174.900 -0.337 0.000 1.150 174 G CA 0.267 45.213 45.100 -0.256 0.000 0.776 174 G HN 0.114 nan 8.290 nan 0.000 0.542 175 L N -0.194 120.734 121.223 -0.491 0.000 2.056 175 L HA 0.026 4.571 4.340 0.341 0.000 0.207 175 L C 2.880 179.504 176.870 -0.411 0.000 1.078 175 L CA 0.589 55.199 54.840 -0.385 0.000 0.749 175 L CB -0.336 41.495 42.059 -0.380 0.000 0.901 175 L HN 0.187 nan 8.230 nan 0.000 0.433 176 L N -0.437 120.546 121.223 -0.401 0.000 2.141 176 L HA -0.215 4.329 4.340 0.341 0.000 0.209 176 L C 2.597 179.233 176.870 -0.390 0.000 1.094 176 L CA 1.146 55.723 54.840 -0.440 0.000 0.763 176 L CB -0.380 41.460 42.059 -0.365 0.000 0.908 176 L HN 0.351 nan 8.230 nan 0.000 0.437 177 E N 0.411 120.428 120.200 -0.305 0.000 2.046 177 E HA -0.208 4.346 4.350 0.341 0.000 0.190 177 E C 2.213 178.641 176.600 -0.286 0.000 0.982 177 E CA 1.103 57.354 56.400 -0.248 0.000 0.800 177 E CB 0.013 29.608 29.700 -0.175 0.000 0.756 177 E HN 0.425 nan 8.360 nan 0.000 0.449 178 A N 0.454 123.096 122.820 -0.298 0.000 1.968 178 A HA 0.016 4.541 4.320 0.341 0.000 0.217 178 A C 2.126 179.412 177.584 -0.497 0.000 1.169 178 A CA 1.302 53.186 52.037 -0.254 0.000 0.638 178 A CB -0.409 18.525 19.000 -0.109 0.000 0.812 178 A HN 0.373 nan 8.150 nan 0.000 0.446 179 G N -1.017 107.190 108.800 -0.988 0.000 3.371 179 G HA2 0.130 4.295 3.960 0.341 0.000 0.248 179 G HA3 0.130 4.295 3.960 0.341 0.000 0.248 179 G C 1.104 175.350 174.900 -1.090 0.000 1.161 179 G CA 0.456 44.325 45.100 -2.052 0.000 0.796 179 G HN 0.503 nan 8.290 nan 0.000 0.539 180 K N 1.332 121.363 120.400 -0.615 0.000 2.020 180 K HA -0.203 4.322 4.320 0.341 0.000 0.212 180 K C 2.803 179.252 176.600 -0.251 0.000 1.050 180 K CA 1.987 58.055 56.287 -0.365 0.000 0.929 180 K CB -0.098 32.258 32.500 -0.241 0.000 0.714 180 K HN 0.405 nan 8.250 nan 0.000 0.443 181 S N 0.259 115.829 115.700 -0.216 0.000 2.402 181 S HA -0.143 4.531 4.470 0.341 0.000 0.229 181 S C 1.464 176.023 174.600 -0.068 0.000 1.021 181 S CA 1.504 59.642 58.200 -0.104 0.000 0.974 181 S CB -0.195 62.966 63.200 -0.065 0.000 0.800 181 S HN 0.274 nan 8.310 nan 0.000 0.484 182 D N 1.731 122.061 120.400 -0.116 0.000 2.137 182 D HA 0.123 4.968 4.640 0.341 0.000 0.202 182 D C 1.930 178.243 176.300 0.021 0.000 0.970 182 D CA 0.841 54.846 54.000 0.010 0.000 0.837 182 D CB -0.387 40.553 40.800 0.232 0.000 0.981 182 D HN 0.390 nan 8.370 nan 0.000 0.475 183 L N 0.585 121.761 121.223 -0.078 0.000 2.141 183 L HA -0.079 4.465 4.340 0.341 0.000 0.209 183 L C 1.500 178.494 176.870 0.207 0.000 1.094 183 L CA 1.109 55.987 54.840 0.064 0.000 0.763 183 L CB -0.227 41.736 42.059 -0.161 0.000 0.908 183 L HN -0.030 nan 8.230 nan 0.000 0.437 184 E N 0.401 120.666 120.200 0.109 0.000 2.419 184 E HA 0.022 4.576 4.350 0.341 0.000 0.190 184 E C 0.138 176.842 176.600 0.174 0.000 1.040 184 E CA -0.249 56.238 56.400 0.145 0.000 0.900 184 E CB 0.213 29.951 29.700 0.064 0.000 1.054 184 E HN 0.439 nan 8.360 nan 0.000 0.462 185 K N 1.031 121.552 120.400 0.202 0.000 2.380 185 K HA 0.071 4.596 4.320 0.341 0.000 0.267 185 K C 0.041 176.831 176.600 0.318 0.000 0.990 185 K CA 0.062 56.464 56.287 0.192 0.000 0.946 185 K CB 0.645 33.201 32.500 0.094 0.000 0.937 185 K HN -0.231 nan 8.250 nan 0.000 0.491 186 Q N 1.983 121.934 119.800 0.253 0.000 2.327 186 Q HA 0.249 4.793 4.340 0.341 0.000 0.270 186 Q C -1.074 175.094 176.000 0.279 0.000 1.022 186 Q CA -0.557 55.427 55.803 0.301 0.000 0.773 186 Q CB 2.076 30.941 28.738 0.213 0.000 1.251 186 Q HN 0.630 nan 8.270 nan 0.000 0.457 187 E N 1.817 122.228 120.200 0.352 0.000 2.199 187 E HA 0.373 4.927 4.350 0.341 0.000 0.269 187 E C -0.663 176.083 176.600 0.244 0.000 0.899 187 E CA -0.655 55.899 56.400 0.256 0.000 0.772 187 E CB 2.158 31.997 29.700 0.231 0.000 1.155 187 E HN 0.267 nan 8.360 nan 0.000 0.408 188 K N 3.142 123.652 120.400 0.184 0.000 2.249 188 K HA 0.307 4.831 4.320 0.341 0.000 0.280 188 K C -2.156 174.527 176.600 0.138 0.000 1.033 188 K CA -1.615 54.765 56.287 0.155 0.000 0.946 188 K CB 0.493 33.074 32.500 0.136 0.000 1.005 188 K HN 0.210 nan 8.250 nan 0.000 0.469 189 P HA 0.061 nan 4.420 nan 0.000 0.272 189 P C -0.612 176.774 177.300 0.143 0.000 1.223 189 P CA -0.334 62.865 63.100 0.165 0.000 0.784 189 P CB 0.771 32.508 31.700 0.061 0.000 0.923 190 V N 1.061 121.091 119.914 0.192 0.000 2.815 190 V HA 0.761 5.085 4.120 0.341 0.000 0.314 190 V C 0.264 176.505 176.094 0.247 0.000 1.064 190 V CA -0.759 61.663 62.300 0.203 0.000 0.952 190 V CB 1.624 33.583 31.823 0.227 0.000 1.020 190 V HN 0.826 nan 8.190 nan 0.000 0.439 191 A N 2.941 125.894 122.820 0.222 0.000 2.413 191 A HA 1.022 5.546 4.320 0.341 0.000 0.307 191 A C -1.477 176.321 177.584 0.357 0.000 1.087 191 A CA -0.621 51.500 52.037 0.139 0.000 0.750 191 A CB 1.655 20.623 19.000 -0.053 0.000 1.296 191 A HN 1.333 nan 8.150 nan 0.000 0.423 192 W N 0.272 121.601 121.300 0.049 0.000 3.137 192 W HA 0.705 5.569 4.660 0.340 0.000 0.324 192 W C -2.254 174.390 176.519 0.208 0.000 1.253 192 W CA -0.967 56.428 57.345 0.084 0.000 1.183 192 W CB 0.765 30.257 29.460 0.053 0.000 1.424 192 W HN 0.551 nan 8.180 nan 0.000 0.566 193 L N 3.505 124.964 121.223 0.393 0.000 2.331 193 L HA 0.848 5.393 4.340 0.341 0.000 0.275 193 L C 0.317 177.509 176.870 0.537 0.000 1.022 193 L CA -0.890 54.218 54.840 0.446 0.000 0.812 193 L CB 1.740 44.098 42.059 0.500 0.000 1.257 193 L HN 0.741 nan 8.230 nan 0.000 0.435 194 S N 0.430 116.504 115.700 0.622 0.000 2.656 194 S HA 0.890 5.564 4.470 0.341 0.000 0.273 194 S C -0.813 174.115 174.600 0.546 0.000 1.168 194 S CA -0.425 58.111 58.200 0.559 0.000 0.817 194 S CB 2.066 65.577 63.200 0.518 0.000 1.146 194 S HN 0.750 nan 8.310 nan 0.000 0.475 204 R N 0.958 121.441 120.500 -0.029 0.000 2.747 204 R HA 0.401 4.946 4.340 0.341 0.000 0.272 204 R C -1.594 174.625 176.300 -0.135 0.000 1.032 204 R CA -1.091 54.946 56.100 -0.106 0.000 0.896 204 R CB 1.592 31.808 30.300 -0.140 0.000 1.253 204 R HN 0.558 nan 8.270 nan 0.000 0.461 205 Q N 1.543 121.254 119.800 -0.148 0.000 2.400 205 Q HA 0.373 4.917 4.340 0.341 0.000 0.255 205 Q C -1.001 174.846 176.000 -0.254 0.000 1.008 205 Q CA -0.607 55.093 55.803 -0.173 0.000 0.841 205 Q CB 1.306 29.992 28.738 -0.086 0.000 1.220 205 Q HN 0.461 nan 8.270 nan 0.000 0.474 206 L N 3.165 124.113 121.223 -0.459 0.000 2.326 206 L HA 0.469 5.014 4.340 0.341 0.000 0.278 206 L C -0.338 176.437 176.870 -0.159 0.000 1.092 206 L CA -0.735 53.794 54.840 -0.517 0.000 0.810 206 L CB 1.185 42.539 42.059 -1.174 0.000 1.153 206 L HN 0.254 nan 8.230 nan 0.000 0.439 207 V N 1.995 121.995 119.914 0.144 0.000 2.487 207 V HA 0.241 4.565 4.120 0.341 0.000 0.298 207 V C -0.371 175.808 176.094 0.141 0.000 1.028 207 V CA -0.631 61.722 62.300 0.089 0.000 0.860 207 V CB 1.901 33.645 31.823 -0.132 0.000 0.991 207 V HN 0.905 nan 8.190 nan 0.000 0.427 208 c N 6.404 125.005 118.600 0.002 0.000 2.281 208 c HA 0.560 5.334 4.570 0.341 0.000 0.325 208 c C 0.008 173.736 174.090 -0.604 0.000 1.282 208 c CA -0.375 55.773 56.329 -0.302 0.000 1.640 208 c CB -0.713 41.433 42.510 -0.606 0.000 2.288 208 c HN 0.916 nan 8.230 nan 0.000 0.507 209 H N 4.359 123.020 119.070 -0.683 0.000 2.467 209 H HA 0.540 5.300 4.556 0.340 0.000 0.326 209 H C -0.617 174.089 175.328 -1.036 0.000 1.094 209 H CA -0.230 55.151 56.048 -1.112 0.000 1.253 209 H CB 1.707 30.219 29.762 -2.083 0.000 1.439 209 H HN 0.503 nan 8.280 nan 0.000 0.479 210 V N 2.473 121.943 119.914 -0.740 0.000 2.525 210 V HA 0.288 4.612 4.120 0.341 0.000 0.299 210 V C -0.027 175.988 176.094 -0.131 0.000 1.034 210 V CA -0.564 61.519 62.300 -0.361 0.000 0.863 210 V CB 1.790 33.437 31.823 -0.293 0.000 0.999 210 V HN 0.745 nan 8.190 nan 0.000 0.423 211 S N 2.629 118.419 115.700 0.151 0.000 2.546 211 S HA 0.752 5.426 4.470 0.341 0.000 0.274 211 S C 0.543 175.333 174.600 0.317 0.000 1.121 211 S CA 0.580 58.956 58.200 0.295 0.000 0.887 211 S CB 1.750 65.266 63.200 0.526 0.000 1.094 211 S HN 2.100 nan 8.310 nan 0.000 0.474 212 G N 2.110 111.032 108.800 0.204 0.000 2.157 212 G HA2 -0.178 3.986 3.960 0.341 0.000 0.239 212 G HA3 -0.178 3.986 3.960 0.341 0.000 0.239 212 G C -0.150 174.846 174.900 0.160 0.000 0.982 212 G CA 0.321 45.513 45.100 0.154 0.000 0.650 212 G HN 1.255 nan 8.290 nan 0.000 0.527 213 F N -0.663 119.356 119.950 0.115 0.000 2.377 213 F HA 0.858 5.590 4.527 0.341 0.000 0.328 213 F C -0.163 175.799 175.800 0.269 0.000 1.094 213 F CA -2.404 55.576 58.000 -0.033 0.000 1.093 213 F CB 0.914 39.631 39.000 -0.472 0.000 1.214 213 F HN 0.146 nan 8.300 nan 0.000 0.518 214 Y N 2.861 123.350 120.300 0.314 0.000 2.480 214 Y HA 0.444 5.198 4.550 0.340 0.000 0.329 214 Y C -2.883 173.337 175.900 0.533 0.000 1.127 214 Y CA -2.274 56.082 58.100 0.426 0.000 1.037 214 Y CB 2.354 40.968 38.460 0.258 0.000 1.320 214 Y HN 0.501 nan 8.280 nan 0.000 0.446 215 P HA 0.207 nan 4.420 nan 0.000 0.293 215 P C -0.066 177.251 177.300 0.029 0.000 1.304 215 P CA -0.209 62.502 63.100 -0.648 0.000 0.767 215 P CB 1.399 32.850 31.700 -0.416 0.000 1.247 216 K N -0.554 119.739 120.400 -0.177 0.000 2.097 216 K HA 0.002 4.527 4.320 0.341 0.000 0.205 216 K C -1.284 175.334 176.600 0.030 0.000 1.050 216 K CA 0.880 57.024 56.287 -0.238 0.000 0.938 216 K CB -1.571 30.480 32.500 -0.749 0.000 0.718 216 K HN 0.441 nan 8.250 nan 0.000 0.442 217 P HA 0.008 nan 4.420 nan 0.000 0.271 217 P C -1.170 176.213 177.300 0.139 0.000 1.216 217 P CA 0.173 63.278 63.100 0.009 0.000 0.771 217 P CB 1.461 33.122 31.700 -0.065 0.000 0.864 218 V N 4.201 124.200 119.914 0.142 0.000 3.225 218 V HA 0.650 4.974 4.120 0.341 0.000 0.293 218 V C -2.204 173.963 176.094 0.122 0.000 1.405 218 V CA -0.697 61.647 62.300 0.075 0.000 1.038 218 V CB 2.105 33.726 31.823 -0.337 0.000 1.123 218 V HN 0.614 nan 8.190 nan 0.000 0.447 219 W N 5.046 126.263 121.300 -0.137 0.000 2.683 219 W HA 0.805 5.669 4.660 0.340 0.000 0.329 219 W C -1.762 174.644 176.519 -0.189 0.000 1.037 219 W CA -0.408 56.857 57.345 -0.134 0.000 1.232 219 W CB 1.931 31.331 29.460 -0.101 0.000 1.390 219 W HN 0.503 nan 8.180 nan 0.000 0.465 220 V N 7.884 127.415 119.914 -0.638 0.000 2.577 220 V HA 0.608 4.932 4.120 0.341 0.000 0.303 220 V C -0.733 174.785 176.094 -0.961 0.000 1.042 220 V CA -0.748 61.150 62.300 -0.670 0.000 0.872 220 V CB 1.465 32.977 31.823 -0.518 0.000 0.998 220 V HN 0.588 nan 8.190 nan 0.000 0.423 221 M N 4.581 123.595 119.600 -0.976 0.000 2.421 221 M HA 0.590 5.275 4.480 0.341 0.000 0.287 221 M C -2.092 173.893 176.300 -0.526 0.000 1.183 221 M CA -0.619 54.195 55.300 -0.810 0.000 0.916 221 M CB 2.155 34.037 32.600 -1.196 0.000 1.701 221 M HN 0.559 nan 8.290 nan 0.000 0.470 222 W N 5.338 126.459 121.300 -0.298 0.000 2.272 222 W HA 0.608 5.472 4.660 0.340 0.000 0.318 222 W C -0.472 175.969 176.519 -0.130 0.000 1.255 222 W CA -0.252 56.981 57.345 -0.186 0.000 1.200 222 W CB 0.846 30.210 29.460 -0.160 0.000 1.170 222 W HN 0.326 nan 8.180 nan 0.000 0.549 223 M N 3.175 122.878 119.600 0.171 0.000 2.518 223 M HA 0.371 5.055 4.480 0.341 0.000 0.300 223 M C -0.702 175.684 176.300 0.144 0.000 1.175 223 M CA -1.176 54.193 55.300 0.114 0.000 0.890 223 M CB 2.329 34.969 32.600 0.066 0.000 1.710 223 M HN 0.461 nan 8.290 nan 0.000 0.453 224 R N 0.815 121.383 120.500 0.113 0.000 2.310 224 R HA 0.566 5.110 4.340 0.341 0.000 0.316 224 R C 0.503 176.866 176.300 0.105 0.000 1.004 224 R CA 0.683 56.853 56.100 0.115 0.000 0.900 224 R CB 0.491 30.841 30.300 0.084 0.000 1.152 224 R HN 0.969 nan 8.270 nan 0.000 0.513 225 G N 3.439 112.316 108.800 0.127 0.000 2.556 225 G HA2 -0.343 3.822 3.960 0.341 0.000 0.283 225 G HA3 -0.343 3.822 3.960 0.341 0.000 0.283 225 G C 0.122 175.079 174.900 0.095 0.000 1.177 225 G CA 0.320 45.487 45.100 0.112 0.000 0.978 225 G HN 0.674 nan 8.290 nan 0.000 0.554 226 D N 1.345 121.791 120.400 0.076 0.000 2.355 226 D HA 0.041 4.885 4.640 0.341 0.000 0.218 226 D C 1.426 177.770 176.300 0.073 0.000 1.004 226 D CA 0.827 54.868 54.000 0.068 0.000 0.880 226 D CB 0.195 41.024 40.800 0.048 0.000 0.911 226 D HN 0.569 nan 8.370 nan 0.000 0.528 227 Q N 1.938 121.780 119.800 0.071 0.000 2.344 227 Q HA 0.064 4.608 4.340 0.341 0.000 0.253 227 Q C -0.472 175.575 176.000 0.078 0.000 1.050 227 Q CA -0.201 55.641 55.803 0.065 0.000 0.912 227 Q CB 0.476 29.244 28.738 0.050 0.000 1.258 227 Q HN 0.054 nan 8.270 nan 0.000 0.443 228 E N 3.267 123.523 120.200 0.092 0.000 2.480 228 E HA -0.059 4.496 4.350 0.341 0.000 0.258 228 E C -0.519 176.109 176.600 0.047 0.000 0.984 228 E CA 0.102 56.556 56.400 0.090 0.000 0.930 228 E CB 0.604 30.378 29.700 0.123 0.000 0.936 228 E HN 0.501 nan 8.360 nan 0.000 0.466 229 Q N 3.336 123.159 119.800 0.038 0.000 2.296 229 Q HA -0.010 4.535 4.340 0.341 0.000 0.263 229 Q C 0.825 176.807 176.000 -0.031 0.000 1.026 229 Q CA 0.040 55.848 55.803 0.009 0.000 0.912 229 Q CB 0.998 29.749 28.738 0.022 0.000 1.198 229 Q HN 0.524 nan 8.270 nan 0.000 0.407 230 Q N 1.684 121.459 119.800 -0.041 0.000 2.135 230 Q HA -0.122 4.422 4.340 0.341 0.000 0.204 230 Q C 1.472 177.394 176.000 -0.131 0.000 0.981 230 Q CA 1.685 57.446 55.803 -0.071 0.000 0.856 230 Q CB -0.200 28.507 28.738 -0.052 0.000 0.902 230 Q HN 0.830 nan 8.270 nan 0.000 0.425 231 G N 0.716 109.449 108.800 -0.111 0.000 2.848 231 G HA2 -0.050 4.114 3.960 0.341 0.000 0.208 231 G HA3 -0.050 4.114 3.960 0.341 0.000 0.208 231 G C 0.194 174.985 174.900 -0.182 0.000 1.152 231 G CA -0.007 45.020 45.100 -0.122 0.000 0.789 231 G HN 0.155 nan 8.290 nan 0.000 0.531 232 T N 1.434 115.879 114.554 -0.181 0.000 2.867 232 T HA 0.171 4.725 4.350 0.341 0.000 0.297 232 T C -0.602 173.913 174.700 -0.309 0.000 0.989 232 T CA 0.457 62.478 62.100 -0.131 0.000 1.159 232 T CB 0.325 69.150 68.868 -0.072 0.000 0.928 232 T HN 0.349 nan 8.240 nan 0.000 0.538 233 H N 1.717 120.752 119.070 -0.059 0.000 2.587 233 H HA 0.409 5.169 4.556 0.340 0.000 0.325 233 H C 0.273 175.551 175.328 -0.084 0.000 1.012 233 H CA -0.706 55.302 56.048 -0.067 0.000 1.213 233 H CB 0.890 30.615 29.762 -0.061 0.000 1.431 233 H HN 0.426 nan 8.280 nan 0.000 0.492 234 R N 2.736 123.220 120.500 -0.025 0.000 2.340 234 R HA 0.371 4.916 4.340 0.341 0.000 0.300 234 R C 0.398 176.659 176.300 -0.065 0.000 1.069 234 R CA -0.428 55.612 56.100 -0.101 0.000 0.984 234 R CB 0.502 30.718 30.300 -0.140 0.000 1.003 234 R HN 0.810 nan 8.270 nan 0.000 0.459 235 G N 2.219 110.954 108.800 -0.107 0.000 2.553 235 G HA2 0.032 4.196 3.960 0.341 0.000 0.278 235 G HA3 0.032 4.196 3.960 0.341 0.000 0.278 235 G C -0.699 174.161 174.900 -0.066 0.000 1.349 235 G CA -0.607 44.457 45.100 -0.060 0.000 1.037 235 G HN 0.657 nan 8.290 nan 0.000 0.508 236 D N -0.678 119.730 120.400 0.012 0.000 2.339 236 D HA 0.251 5.095 4.640 0.341 0.000 0.245 236 D C -0.253 176.097 176.300 0.084 0.000 1.115 236 D CA 0.268 54.319 54.000 0.086 0.000 0.917 236 D CB 0.810 41.684 40.800 0.124 0.000 1.192 236 D HN 0.076 nan 8.370 nan 0.000 0.428 237 F N 0.880 120.879 119.950 0.081 0.000 2.438 237 F HA 0.233 4.964 4.527 0.340 0.000 0.356 237 F C 0.504 176.503 175.800 0.332 0.000 1.099 237 F CA -0.350 57.740 58.000 0.150 0.000 1.185 237 F CB 0.454 39.339 39.000 -0.192 0.000 1.115 237 F HN -0.087 nan 8.300 nan 0.000 0.526 238 L N 6.083 127.668 121.223 0.602 0.000 2.346 238 L HA 0.495 5.040 4.340 0.341 0.000 0.276 238 L C -2.381 174.754 176.870 0.442 0.000 1.006 238 L CA -2.285 52.821 54.840 0.444 0.000 0.817 238 L CB 2.003 44.201 42.059 0.231 0.000 1.272 238 L HN 0.331 nan 8.230 nan 0.000 0.421 239 P HA 0.177 nan 4.420 nan 0.000 0.279 239 P C -1.173 176.059 177.300 -0.112 0.000 1.239 239 P CA -0.478 62.484 63.100 -0.230 0.000 0.789 239 P CB 1.149 32.657 31.700 -0.319 0.000 0.933 240 N N 0.850 119.454 118.700 -0.159 0.000 2.447 240 N HA 0.292 5.236 4.740 0.341 0.000 0.271 240 N C 1.050 176.499 175.510 -0.102 0.000 1.226 240 N CA -0.499 52.507 53.050 -0.074 0.000 0.980 240 N CB 0.628 39.103 38.487 -0.020 0.000 1.206 240 N HN 0.392 nan 8.380 nan 0.000 0.558 241 A N -0.229 122.559 122.820 -0.054 0.000 2.251 241 A HA -0.023 4.501 4.320 0.341 0.000 0.209 241 A C 0.326 177.879 177.584 -0.052 0.000 1.187 241 A CA 0.394 52.404 52.037 -0.046 0.000 0.823 241 A CB -0.250 18.735 19.000 -0.025 0.000 0.846 241 A HN 0.646 nan 8.150 nan 0.000 0.486 242 D N -0.662 119.700 120.400 -0.064 0.000 2.670 242 D HA 0.119 4.963 4.640 0.341 0.000 0.255 242 D C -0.278 175.962 176.300 -0.099 0.000 1.286 242 D CA -0.235 53.728 54.000 -0.062 0.000 0.830 242 D CB -0.957 39.822 40.800 -0.035 0.000 1.065 242 D HN 0.392 nan 8.370 nan 0.000 0.486 243 E N -0.173 119.947 120.200 -0.133 0.000 2.297 243 E HA -0.190 4.365 4.350 0.341 0.000 0.228 243 E C -0.382 176.101 176.600 -0.195 0.000 1.213 243 E CA 1.000 57.288 56.400 -0.186 0.000 0.712 243 E CB -2.031 27.559 29.700 -0.183 0.000 1.202 243 E HN 0.725 nan 8.360 nan 0.000 0.376 244 T N -3.753 110.678 114.554 -0.205 0.000 2.838 244 T HA 0.688 5.242 4.350 0.341 0.000 0.292 244 T C -0.751 173.712 174.700 -0.394 0.000 1.113 244 T CA -0.966 61.060 62.100 -0.123 0.000 1.008 244 T CB 1.457 70.320 68.868 -0.007 0.000 1.259 244 T HN 0.238 nan 8.240 nan 0.000 0.520 245 W N -0.280 120.843 121.300 -0.296 0.000 2.719 245 W HA 0.711 5.574 4.660 0.340 0.000 0.352 245 W C -1.102 175.146 176.519 -0.451 0.000 1.085 245 W CA -0.996 56.087 57.345 -0.437 0.000 1.187 245 W CB 1.668 30.656 29.460 -0.787 0.000 1.417 245 W HN 0.834 nan 8.180 nan 0.000 0.557 246 Y N 2.740 123.126 120.300 0.144 0.000 2.425 246 Y HA 0.718 5.472 4.550 0.341 0.000 0.344 246 Y C -1.640 174.397 175.900 0.227 0.000 0.969 246 Y CA -1.307 56.913 58.100 0.200 0.000 1.052 246 Y CB 1.285 39.849 38.460 0.172 0.000 1.215 246 Y HN 0.362 nan 8.280 nan 0.000 0.451 247 L N 5.144 126.329 121.223 -0.064 0.000 2.472 247 L HA 0.492 5.036 4.340 0.341 0.000 0.260 247 L C -1.809 174.807 176.870 -0.424 0.000 0.963 247 L CA -0.391 54.329 54.840 -0.200 0.000 0.829 247 L CB 2.548 44.399 42.059 -0.347 0.000 1.348 247 L HN 0.752 nan 8.230 nan 0.000 0.408 248 Q N 2.965 122.592 119.800 -0.287 0.000 2.345 248 Q HA 0.889 5.433 4.340 0.341 0.000 0.268 248 Q C -1.147 174.692 176.000 -0.267 0.000 1.054 248 Q CA -0.990 54.607 55.803 -0.342 0.000 0.835 248 Q CB 2.353 30.951 28.738 -0.234 0.000 1.339 248 Q HN 0.783 nan 8.270 nan 0.000 0.447 249 A N 1.283 123.952 122.820 -0.252 0.000 2.355 249 A HA 0.749 5.273 4.320 0.341 0.000 0.317 249 A C -0.430 177.207 177.584 0.089 0.000 1.094 249 A CA -0.588 51.378 52.037 -0.117 0.000 0.764 249 A CB 1.391 20.270 19.000 -0.201 0.000 1.230 249 A HN 0.706 nan 8.150 nan 0.000 0.448 250 T N -0.505 114.105 114.554 0.092 0.000 2.908 250 T HA 0.722 5.276 4.350 0.341 0.000 0.290 250 T C -0.904 173.762 174.700 -0.057 0.000 1.034 250 T CA -0.657 61.473 62.100 0.050 0.000 1.010 250 T CB 1.393 70.245 68.868 -0.026 0.000 1.068 250 T HN 1.211 nan 8.240 nan 0.000 0.481 251 L N 1.468 122.481 121.223 -0.349 0.000 2.470 251 L HA 0.586 5.130 4.340 0.341 0.000 0.268 251 L C -1.747 174.886 176.870 -0.394 0.000 0.964 251 L CA -0.399 54.178 54.840 -0.439 0.000 0.839 251 L CB 2.046 43.595 42.059 -0.850 0.000 1.276 251 L HN 0.655 nan 8.230 nan 0.000 0.403 252 D N 4.057 124.321 120.400 -0.226 0.000 2.295 252 D HA 0.500 5.345 4.640 0.341 0.000 0.248 252 D C -0.373 175.808 176.300 -0.198 0.000 1.154 252 D CA 0.336 54.233 54.000 -0.171 0.000 0.857 252 D CB 1.689 42.428 40.800 -0.103 0.000 1.117 252 D HN 0.428 nan 8.370 nan 0.000 0.468 253 V N -0.311 119.481 119.914 -0.204 0.000 2.823 253 V HA 0.491 4.815 4.120 0.341 0.000 0.312 253 V C 0.039 176.070 176.094 -0.105 0.000 1.072 253 V CA -1.043 61.136 62.300 -0.202 0.000 0.937 253 V CB 2.195 33.828 31.823 -0.318 0.000 1.013 253 V HN 0.374 nan 8.190 nan 0.000 0.430 254 E N 2.196 122.347 120.200 -0.082 0.000 2.360 254 E HA 0.493 5.047 4.350 0.341 0.000 0.269 254 E C 0.489 177.058 176.600 -0.052 0.000 1.022 254 E CA 0.023 56.405 56.400 -0.031 0.000 0.887 254 E CB 1.347 31.029 29.700 -0.030 0.000 0.990 254 E HN 1.203 nan 8.360 nan 0.000 0.426 255 A N 2.908 125.710 122.820 -0.030 0.000 2.565 255 A HA 0.338 4.862 4.320 0.341 0.000 0.237 255 A C 1.197 178.768 177.584 -0.022 0.000 1.053 255 A CA 0.830 52.846 52.037 -0.036 0.000 0.755 255 A CB -0.230 18.755 19.000 -0.024 0.000 0.980 255 A HN 0.933 nan 8.150 nan 0.000 0.506 256 G N 1.331 110.123 108.800 -0.014 0.000 2.729 256 G HA2 -0.308 3.856 3.960 0.341 0.000 0.216 256 G HA3 -0.308 3.856 3.960 0.341 0.000 0.216 256 G C 0.684 175.582 174.900 -0.003 0.000 1.252 256 G CA 0.593 45.696 45.100 0.005 0.000 0.751 256 G HN 1.538 nan 8.290 nan 0.000 0.527 257 E N 1.673 121.853 120.200 -0.033 0.000 2.424 257 E HA 0.341 4.895 4.350 0.341 0.000 0.237 257 E C 1.055 177.612 176.600 -0.073 0.000 1.381 257 E CA 0.734 57.111 56.400 -0.038 0.000 1.587 257 E CB -0.098 29.574 29.700 -0.047 0.000 1.398 257 E HN 0.641 nan 8.360 nan 0.000 0.439 258 E N 0.641 120.800 120.200 -0.069 0.000 2.307 258 E HA 0.155 4.710 4.350 0.341 0.000 0.195 258 E C 0.593 177.239 176.600 0.077 0.000 0.975 258 E CA 0.445 56.758 56.400 -0.146 0.000 0.878 258 E CB 0.394 29.886 29.700 -0.347 0.000 0.845 258 E HN 0.438 nan 8.360 nan 0.000 0.488 259 A N 0.576 123.488 122.820 0.153 0.000 2.498 259 A HA 0.415 4.939 4.320 0.341 0.000 0.239 259 A C 1.424 179.105 177.584 0.162 0.000 1.068 259 A CA 0.762 52.919 52.037 0.200 0.000 0.766 259 A CB -0.423 18.663 19.000 0.143 0.000 1.003 259 A HN 0.414 nan 8.150 nan 0.000 0.497 260 G N 0.782 109.705 108.800 0.205 0.000 2.253 260 G HA2 -0.204 3.960 3.960 0.341 0.000 0.251 260 G HA3 -0.204 3.960 3.960 0.341 0.000 0.251 260 G C 0.208 175.252 174.900 0.241 0.000 0.998 260 G CA 0.321 45.538 45.100 0.196 0.000 0.621 260 G HN 0.797 nan 8.290 nan 0.000 0.524 261 L N 0.995 122.374 121.223 0.260 0.000 2.395 261 L HA 0.655 5.199 4.340 0.341 0.000 0.269 261 L C 0.651 177.782 176.870 0.435 0.000 1.133 261 L CA 0.120 55.144 54.840 0.307 0.000 0.812 261 L CB 1.440 43.615 42.059 0.194 0.000 1.125 261 L HN 0.541 nan 8.230 nan 0.000 0.452 262 A N 1.992 125.027 122.820 0.358 0.000 2.549 262 A HA 0.474 4.998 4.320 0.341 0.000 0.297 262 A C -1.258 176.202 177.584 -0.207 0.000 1.061 262 A CA -0.511 51.558 52.037 0.053 0.000 0.690 262 A CB 1.574 20.393 19.000 -0.301 0.000 1.287 262 A HN 0.744 nan 8.150 nan 0.000 0.402 263 c N 1.447 119.671 118.600 -0.627 0.000 2.388 263 c HA 0.801 5.575 4.570 0.341 0.000 0.362 263 c C 0.414 174.201 174.090 -0.505 0.000 1.266 263 c CA -0.304 55.483 56.329 -0.903 0.000 2.028 263 c CB -0.031 41.783 42.510 -1.159 0.000 2.440 263 c HN 0.897 nan 8.230 nan 0.000 0.547 264 R N 4.047 124.298 120.500 -0.415 0.000 2.494 264 R HA 0.765 5.309 4.340 0.341 0.000 0.305 264 R C -1.720 174.488 176.300 -0.154 0.000 0.959 264 R CA -0.413 55.572 56.100 -0.191 0.000 0.864 264 R CB 1.487 31.794 30.300 0.010 0.000 1.159 264 R HN 0.653 nan 8.270 nan 0.000 0.446 265 V N 4.660 124.538 119.914 -0.060 0.000 2.531 265 V HA 0.397 4.721 4.120 0.341 0.000 0.301 265 V C -0.664 175.488 176.094 0.097 0.000 1.034 265 V CA -0.852 61.429 62.300 -0.032 0.000 0.865 265 V CB 1.855 33.600 31.823 -0.130 0.000 0.995 265 V HN 0.742 nan 8.190 nan 0.000 0.424 266 K N 4.073 124.600 120.400 0.212 0.000 2.244 266 K HA 0.648 5.172 4.320 0.341 0.000 0.260 266 K C -0.946 175.728 176.600 0.124 0.000 0.951 266 K CA -0.736 55.630 56.287 0.133 0.000 0.826 266 K CB 1.676 34.219 32.500 0.072 0.000 1.108 266 K HN 0.786 nan 8.250 nan 0.000 0.433 267 H N 0.557 119.622 119.070 -0.008 0.000 3.079 267 H HA 0.018 4.779 4.556 0.340 0.000 0.356 267 H C 0.480 175.820 175.328 0.020 0.000 1.221 267 H CA -0.183 55.861 56.048 -0.006 0.000 1.185 267 H CB 1.990 31.742 29.762 -0.016 0.000 1.882 267 H HN 0.688 nan 8.280 nan 0.000 0.543 268 S N 1.986 117.334 115.700 -0.586 0.000 2.420 268 S HA -0.236 4.439 4.470 0.341 0.000 0.237 268 S C 1.818 176.383 174.600 -0.058 0.000 1.023 268 S CA 1.719 59.749 58.200 -0.284 0.000 0.991 268 S CB -0.444 62.575 63.200 -0.302 0.000 0.792 268 S HN 0.578 nan 8.310 nan 0.000 0.488 269 S N 1.432 117.215 115.700 0.138 0.000 2.489 269 S HA 0.212 4.886 4.470 0.341 0.000 0.228 269 S C 1.528 176.232 174.600 0.173 0.000 0.995 269 S CA 0.330 58.678 58.200 0.248 0.000 0.934 269 S CB -0.640 62.816 63.200 0.427 0.000 0.771 269 S HN 0.561 nan 8.310 nan 0.000 0.522 270 L N 1.115 122.428 121.223 0.149 0.000 2.592 270 L HA 0.337 4.881 4.340 0.341 0.000 0.227 270 L C 1.747 178.652 176.870 0.059 0.000 1.127 270 L CA 0.176 55.078 54.840 0.104 0.000 0.884 270 L CB -0.957 41.162 42.059 0.100 0.000 1.065 270 L HN 0.603 nan 8.230 nan 0.000 0.457 271 G N 0.811 109.636 108.800 0.042 0.000 2.550 271 G HA2 -0.319 3.845 3.960 0.341 0.000 0.277 271 G HA3 -0.319 3.845 3.960 0.341 0.000 0.277 271 G C 0.634 175.535 174.900 0.002 0.000 1.190 271 G CA -0.131 44.979 45.100 0.016 0.000 0.971 271 G HN 0.351 nan 8.290 nan 0.000 0.559 272 G N -0.222 108.575 108.800 -0.004 0.000 3.523 272 G HA2 0.450 4.615 3.960 0.341 0.000 0.270 272 G HA3 0.450 4.615 3.960 0.341 0.000 0.270 272 G C 0.561 175.460 174.900 -0.002 0.000 1.134 272 G CA 0.548 45.639 45.100 -0.016 0.000 0.825 272 G HN 0.617 nan 8.290 nan 0.000 0.534 273 Q N 1.973 121.781 119.800 0.014 0.000 2.678 273 Q HA 0.124 4.668 4.340 0.341 0.000 0.222 273 Q C -0.692 175.324 176.000 0.027 0.000 1.281 273 Q CA -0.403 55.413 55.803 0.022 0.000 0.994 273 Q CB 0.632 29.388 28.738 0.031 0.000 1.452 273 Q HN 0.255 nan 8.270 nan 0.000 0.570 274 D N 1.474 121.885 120.400 0.019 0.000 2.378 274 D HA 0.084 4.928 4.640 0.341 0.000 0.238 274 D C 0.266 176.576 176.300 0.016 0.000 1.180 274 D CA 0.207 54.221 54.000 0.024 0.000 0.895 274 D CB 0.966 41.781 40.800 0.024 0.000 1.192 274 D HN 0.349 nan 8.370 nan 0.000 0.438 275 I N 1.627 122.201 120.570 0.006 0.000 2.441 275 I HA 0.170 4.544 4.170 0.341 0.000 0.287 275 I C 0.168 176.242 176.117 -0.072 0.000 1.049 275 I CA -0.060 61.228 61.300 -0.020 0.000 1.381 275 I CB 0.431 38.415 38.000 -0.027 0.000 1.409 275 I HN 0.032 nan 8.210 nan 0.000 0.523 276 I N 7.583 128.096 120.570 -0.095 0.000 2.447 276 I HA 0.386 4.761 4.170 0.341 0.000 0.287 276 I C -0.746 175.205 176.117 -0.276 0.000 1.023 276 I CA -0.473 60.689 61.300 -0.231 0.000 1.083 276 I CB 1.691 39.536 38.000 -0.258 0.000 1.245 276 I HN 0.341 nan 8.210 nan 0.000 0.434 277 L N 6.724 127.747 121.223 -0.333 0.000 2.343 277 L HA 0.472 5.017 4.340 0.341 0.000 0.278 277 L C -1.109 175.629 176.870 -0.220 0.000 0.996 277 L CA -0.696 54.029 54.840 -0.192 0.000 0.831 277 L CB 1.434 43.427 42.059 -0.110 0.000 1.232 277 L HN 0.444 nan 8.230 nan 0.000 0.413 278 Y N 1.999 122.344 120.300 0.075 0.000 2.304 278 Y HA 0.122 4.877 4.550 0.341 0.000 0.328 278 Y C 0.197 176.222 175.900 0.209 0.000 1.123 278 Y CA -0.148 58.038 58.100 0.144 0.000 1.218 278 Y CB 1.097 39.620 38.460 0.104 0.000 1.207 278 Y HN 0.535 nan 8.280 nan 0.000 0.495 279 W N 3.782 125.264 121.300 0.302 0.000 2.216 279 W HA 0.342 5.206 4.660 0.340 0.000 0.326 279 W C 0.580 177.219 176.519 0.201 0.000 1.319 279 W CA 0.721 58.224 57.345 0.263 0.000 1.213 279 W CB 0.880 30.505 29.460 0.275 0.000 1.171 279 W HN 0.826 nan 8.180 nan 0.000 0.557 280 G N 3.041 111.491 108.800 -0.583 0.000 2.149 280 G HA2 -0.231 3.933 3.960 0.341 0.000 0.235 280 G HA3 -0.231 3.933 3.960 0.341 0.000 0.235 280 G C -0.178 174.651 174.900 -0.117 0.000 1.018 280 G CA 0.384 45.258 45.100 -0.377 0.000 0.728 280 G HN 0.961 nan 8.290 nan 0.000 0.508 281 S N 0.000 115.634 115.700 -0.109 0.000 2.498 281 S HA 0.000 4.674 4.470 0.341 0.000 0.327 281 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 281 S CB 0.000 63.229 63.200 0.048 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517