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 1u0n_1_D DATA FIRST_RESID 1 DATA SEQUENCE HPIcEVSKVA SHLEVNcDKR QLTALPPDLP KDTTILHLSE NLLYTFSLAT DATA SEQUENCE LMPYTRLTQL NLDRCELTKL QVDGTLPVLG TLDLSHNQLQ SLPLLGQTLP DATA SEQUENCE ALTVLDVSFN RLTSLPLGAL RGLGELQELY LKGNELKTLP PGLLTPTPKL DATA SEQUENCE EKLSLANNQL TELPAGLLNG LENLDTLLLQ ENSLYTIPKG FFGSHLLPFA DATA SEQUENCE FLHGNPWLcN cEILYFRRWL QDNAENVYVW KQGVDVKAMT SNVASVQcDN DATA SEQUENCE SDKFPVYKYP GKGcP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.340 175.328 0.020 0.000 0.993 1 H CA 0.000 56.062 56.048 0.023 0.000 1.023 1 H CB 0.000 29.777 29.762 0.025 0.000 1.292 2 P HA -0.023 nan 4.420 nan 0.000 0.221 2 P C 1.103 178.537 177.300 0.223 0.000 1.145 2 P CA 0.963 64.203 63.100 0.233 0.000 0.795 2 P CB 0.605 32.384 31.700 0.132 0.000 0.775 3 I N -3.393 117.338 120.570 0.268 0.000 3.739 3 I HA 0.059 4.228 4.170 -0.002 0.000 0.272 3 I C 0.656 176.701 176.117 -0.120 0.000 1.167 3 I CA 0.374 61.681 61.300 0.012 0.000 1.386 3 I CB -0.723 37.268 38.000 -0.014 0.000 1.490 3 I HN -0.147 nan 8.210 nan 0.000 0.452 4 c N 2.413 120.789 118.600 -0.373 0.000 2.364 4 c HA 0.398 4.967 4.570 -0.002 0.000 0.356 4 c C 0.790 174.798 174.090 -0.136 0.000 1.201 4 c CA -0.643 55.526 56.329 -0.267 0.000 2.227 4 c CB 1.468 43.770 42.510 -0.347 0.000 2.387 4 c HN 0.344 nan 8.230 nan 0.000 0.546 5 E N 1.252 121.418 120.200 -0.056 0.000 2.200 5 E HA 0.506 4.854 4.350 -0.002 0.000 0.283 5 E C -1.329 175.279 176.600 0.013 0.000 1.015 5 E CA -0.060 56.339 56.400 -0.001 0.000 0.819 5 E CB 1.080 30.783 29.700 0.006 0.000 1.081 5 E HN 0.538 nan 8.360 nan 0.000 0.397 6 V N 2.901 122.837 119.914 0.037 0.000 2.667 6 V HA 0.500 4.618 4.120 -0.002 0.000 0.308 6 V C -0.441 175.679 176.094 0.044 0.000 1.048 6 V CA -0.700 61.626 62.300 0.043 0.000 0.928 6 V CB 2.043 33.905 31.823 0.065 0.000 1.004 6 V HN 0.707 nan 8.190 nan 0.000 0.444 7 S N 2.680 118.406 115.700 0.043 0.000 2.603 7 S HA 0.438 4.906 4.470 -0.002 0.000 0.274 7 S C -1.008 173.621 174.600 0.048 0.000 1.168 7 S CA -0.981 57.246 58.200 0.044 0.000 0.963 7 S CB 1.402 64.628 63.200 0.044 0.000 1.078 7 S HN 0.684 nan 8.310 nan 0.000 0.477 8 K N 1.975 122.402 120.400 0.046 0.000 2.211 8 K HA 0.718 5.037 4.320 -0.002 0.000 0.275 8 K C -1.091 175.537 176.600 0.047 0.000 1.024 8 K CA -0.665 55.651 56.287 0.049 0.000 0.887 8 K CB 1.441 33.967 32.500 0.043 0.000 1.084 8 K HN 0.340 nan 8.250 nan 0.000 0.463 9 V N 2.062 122.009 119.914 0.055 0.000 2.697 9 V HA 0.410 4.528 4.120 -0.002 0.000 0.300 9 V C 0.157 176.273 176.094 0.037 0.000 1.115 9 V CA -0.338 61.987 62.300 0.042 0.000 0.912 9 V CB 0.985 32.833 31.823 0.041 0.000 1.024 9 V HN 1.122 nan 8.190 nan 0.000 0.431 10 A N 4.389 127.220 122.820 0.018 0.000 5.585 10 A HA -0.239 4.080 4.320 -0.002 0.000 0.295 10 A C 1.761 179.352 177.584 0.013 0.000 1.985 10 A CA 1.751 53.787 52.037 -0.002 0.000 0.716 10 A CB -1.936 17.041 19.000 -0.039 0.000 1.237 10 A HN 2.197 nan 8.150 nan 0.000 0.371 11 S N -0.189 115.499 115.700 -0.020 0.000 2.562 11 S HA 0.214 4.683 4.470 -0.002 0.000 0.221 11 S C 0.567 175.280 174.600 0.188 0.000 0.975 11 S CA 1.028 59.248 58.200 0.033 0.000 0.918 11 S CB -0.454 62.734 63.200 -0.019 0.000 0.772 11 S HN 0.824 nan 8.310 nan 0.000 0.531 12 H N -0.133 118.945 119.070 0.013 0.000 2.499 12 H HA 0.582 5.136 4.556 -0.002 0.000 0.340 12 H C -1.387 173.948 175.328 0.012 0.000 1.148 12 H CA -1.134 54.920 56.048 0.010 0.000 1.215 12 H CB 1.606 31.371 29.762 0.006 0.000 1.529 12 H HN 0.132 nan 8.280 nan 0.000 0.510 13 L N 2.884 124.159 121.223 0.087 0.000 2.295 13 L HA 0.224 4.563 4.340 -0.002 0.000 0.281 13 L C -0.400 176.464 176.870 -0.011 0.000 1.018 13 L CA -0.179 54.685 54.840 0.040 0.000 0.841 13 L CB 1.166 43.243 42.059 0.031 0.000 1.218 13 L HN 0.623 nan 8.230 nan 0.000 0.424 14 E N 3.589 123.798 120.200 0.014 0.000 2.134 14 E HA 0.546 4.894 4.350 -0.002 0.000 0.278 14 E C -1.549 175.051 176.600 -0.000 0.000 0.959 14 E CA -0.560 55.833 56.400 -0.012 0.000 0.783 14 E CB 1.328 31.061 29.700 0.055 0.000 1.095 14 E HN 0.451 nan 8.360 nan 0.000 0.399 15 V N 4.889 124.774 119.914 -0.048 0.000 2.407 15 V HA 0.283 4.402 4.120 -0.002 0.000 0.291 15 V C -0.651 175.438 176.094 -0.008 0.000 1.018 15 V CA -1.000 61.281 62.300 -0.032 0.000 0.842 15 V CB 1.511 33.295 31.823 -0.065 0.000 0.996 15 V HN 0.673 nan 8.190 nan 0.000 0.426 16 N N 2.612 121.337 118.700 0.042 0.000 2.455 16 N HA 0.461 5.199 4.740 -0.002 0.000 0.280 16 N C 0.161 175.664 175.510 -0.012 0.000 1.055 16 N CA -0.372 52.724 53.050 0.077 0.000 0.961 16 N CB 1.394 39.917 38.487 0.061 0.000 1.121 16 N HN 0.698 nan 8.380 nan 0.000 0.476 17 c N -0.467 118.129 118.600 -0.007 0.000 3.882 17 c HA 0.129 4.698 4.570 -0.002 0.000 0.340 17 c C 0.005 174.077 174.090 -0.029 0.000 1.563 17 c CA -0.458 55.842 56.329 -0.048 0.000 1.870 17 c CB -0.907 41.559 42.510 -0.072 0.000 2.795 17 c HN 0.792 nan 8.230 nan 0.000 0.692 18 D N 1.529 121.921 120.400 -0.013 0.000 2.390 18 D HA -0.025 4.614 4.640 -0.002 0.000 0.236 18 D C 0.083 176.363 176.300 -0.033 0.000 1.189 18 D CA 0.491 54.475 54.000 -0.028 0.000 0.887 18 D CB 0.244 41.016 40.800 -0.046 0.000 1.198 18 D HN 0.245 nan 8.370 nan 0.000 0.444 19 K N -0.222 120.159 120.400 -0.032 0.000 4.007 19 K HA -0.260 4.058 4.320 -0.002 0.000 0.279 19 K C 0.220 176.808 176.600 -0.020 0.000 0.919 19 K CA 0.530 56.800 56.287 -0.027 0.000 0.800 19 K CB -0.622 31.858 32.500 -0.033 0.000 1.572 19 K HN 0.600 nan 8.250 nan 0.000 0.443 20 R N 0.856 121.348 120.500 -0.014 0.000 2.504 20 R HA -0.025 4.314 4.340 -0.002 0.000 0.341 20 R C -0.304 175.997 176.300 0.001 0.000 0.905 20 R CA 0.384 56.479 56.100 -0.009 0.000 1.133 20 R CB 0.442 30.733 30.300 -0.015 0.000 1.704 20 R HN 0.460 nan 8.270 nan 0.000 0.503 21 Q N 0.763 120.565 119.800 0.004 0.000 2.423 21 Q HA -0.234 4.105 4.340 -0.002 0.000 0.332 21 Q C -1.040 174.975 176.000 0.025 0.000 1.355 21 Q CA 1.040 56.852 55.803 0.014 0.000 0.947 21 Q CB -2.535 26.211 28.738 0.013 0.000 1.189 21 Q HN 0.402 nan 8.270 nan 0.000 0.418 22 L N 0.805 122.043 121.223 0.025 0.000 2.375 22 L HA 0.294 4.633 4.340 -0.002 0.000 0.271 22 L C 1.739 178.643 176.870 0.057 0.000 1.107 22 L CA 0.495 55.357 54.840 0.036 0.000 0.806 22 L CB 1.124 43.200 42.059 0.028 0.000 1.146 22 L HN 0.486 nan 8.230 nan 0.000 0.447 23 T N -1.934 112.662 114.554 0.071 0.000 2.985 23 T HA 0.535 4.883 4.350 -0.002 0.000 0.254 23 T C 0.218 174.973 174.700 0.092 0.000 1.021 23 T CA 0.172 62.330 62.100 0.098 0.000 0.957 23 T CB 0.550 69.483 68.868 0.108 0.000 1.047 23 T HN 0.596 nan 8.240 nan 0.000 0.511 24 A N 0.975 123.846 122.820 0.085 0.000 2.602 24 A HA 0.707 5.026 4.320 -0.002 0.000 0.290 24 A C -1.366 176.288 177.584 0.117 0.000 1.114 24 A CA -1.065 51.025 52.037 0.087 0.000 0.683 24 A CB 0.707 19.736 19.000 0.048 0.000 1.281 24 A HN 0.392 nan 8.150 nan 0.000 0.416 25 L N 1.742 123.053 121.223 0.146 0.000 2.562 25 L HA 0.433 4.772 4.340 -0.002 0.000 0.271 25 L C -2.187 174.743 176.870 0.100 0.000 1.167 25 L CA -0.807 54.137 54.840 0.174 0.000 0.917 25 L CB -0.528 41.644 42.059 0.188 0.000 1.187 25 L HN 0.427 nan 8.230 nan 0.000 0.482 26 P HA 0.167 nan 4.420 nan 0.000 0.269 26 P C -2.610 174.773 177.300 0.138 0.000 1.217 26 P CA -0.588 62.565 63.100 0.088 0.000 0.783 26 P CB -0.161 31.559 31.700 0.032 0.000 0.898 27 P HA 0.161 nan 4.420 nan 0.000 0.283 27 P C -0.774 176.649 177.300 0.206 0.000 1.271 27 P CA -0.224 62.970 63.100 0.158 0.000 0.841 27 P CB 0.628 32.387 31.700 0.098 0.000 1.122 28 D N -0.983 119.505 120.400 0.146 0.000 2.699 28 D HA -0.151 4.487 4.640 -0.002 0.000 0.239 28 D C -0.103 176.310 176.300 0.188 0.000 1.136 28 D CA 0.758 54.809 54.000 0.085 0.000 0.668 28 D CB -1.750 39.007 40.800 -0.071 0.000 1.060 28 D HN 0.368 nan 8.370 nan 0.000 0.429 29 L N -0.034 121.392 121.223 0.339 0.000 2.397 29 L HA 0.247 4.585 4.340 -0.002 0.000 0.271 29 L C -1.510 175.565 176.870 0.342 0.000 1.148 29 L CA -1.543 53.518 54.840 0.368 0.000 0.825 29 L CB 0.270 42.464 42.059 0.225 0.000 1.117 29 L HN -0.293 nan 8.230 nan 0.000 0.456 30 P HA -0.066 nan 4.420 nan 0.000 0.261 30 P C -0.166 177.284 177.300 0.250 0.000 1.173 30 P CA 0.182 63.396 63.100 0.190 0.000 0.760 30 P CB 0.543 32.325 31.700 0.138 0.000 0.783 31 K N 1.717 122.205 120.400 0.148 0.000 2.147 31 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 31 K C 0.513 177.187 176.600 0.123 0.000 1.049 31 K CA 1.517 57.856 56.287 0.086 0.000 0.936 31 K CB -0.394 32.103 32.500 -0.005 0.000 0.722 31 K HN 0.431 nan 8.250 nan 0.000 0.446 32 D N 0.197 120.659 120.400 0.104 0.000 2.690 32 D HA 0.033 4.671 4.640 -0.002 0.000 0.236 32 D C -0.741 175.606 176.300 0.078 0.000 1.218 32 D CA 0.144 54.193 54.000 0.083 0.000 0.829 32 D CB -0.068 40.766 40.800 0.057 0.000 1.009 32 D HN -0.055 nan 8.370 nan 0.000 0.482 33 T N 0.034 114.658 114.554 0.116 0.000 2.867 33 T HA 0.081 4.430 4.350 -0.002 0.000 0.297 33 T C 1.716 176.390 174.700 -0.044 0.000 0.989 33 T CA 0.294 62.408 62.100 0.023 0.000 1.159 33 T CB 1.088 69.942 68.868 -0.024 0.000 0.928 33 T HN 0.294 nan 8.240 nan 0.000 0.538 34 T N 0.503 114.974 114.554 -0.138 0.000 3.021 34 T HA 0.208 4.556 4.350 -0.002 0.000 0.245 34 T C 0.824 175.300 174.700 -0.374 0.000 1.028 34 T CA -0.110 61.814 62.100 -0.293 0.000 1.139 34 T CB 0.122 68.675 68.868 -0.525 0.000 0.884 34 T HN 0.598 nan 8.240 nan 0.000 0.457 35 I N -0.238 120.123 120.570 -0.348 0.000 2.545 35 I HA 0.772 4.941 4.170 -0.002 0.000 0.292 35 I C -1.795 174.081 176.117 -0.402 0.000 1.040 35 I CA -1.966 59.118 61.300 -0.359 0.000 1.068 35 I CB 1.796 39.584 38.000 -0.354 0.000 1.251 35 I HN 0.074 nan 8.210 nan 0.000 0.424 36 L N 6.344 127.321 121.223 -0.410 0.000 2.349 36 L HA 0.539 4.878 4.340 -0.002 0.000 0.278 36 L C -0.836 175.798 176.870 -0.393 0.000 0.996 36 L CA -0.053 54.558 54.840 -0.382 0.000 0.825 36 L CB 1.075 42.964 42.059 -0.284 0.000 1.243 36 L HN 0.473 nan 8.230 nan 0.000 0.412 37 H N 7.438 126.436 119.070 -0.120 0.000 2.724 37 H HA 0.350 4.905 4.556 -0.002 0.000 0.278 37 H C 0.188 175.442 175.328 -0.123 0.000 1.159 37 H CA -0.186 55.797 56.048 -0.108 0.000 1.254 37 H CB 1.284 30.998 29.762 -0.079 0.000 1.412 37 H HN 0.607 nan 8.280 nan 0.000 0.488 38 L N 2.001 123.194 121.223 -0.051 0.000 2.910 38 L HA 0.075 4.414 4.340 -0.002 0.000 0.252 38 L C 0.756 177.580 176.870 -0.076 0.000 1.195 38 L CA -0.134 54.643 54.840 -0.105 0.000 1.003 38 L CB 0.210 42.121 42.059 -0.245 0.000 1.328 38 L HN 0.353 nan 8.230 nan 0.000 0.540 39 S N -0.440 115.242 115.700 -0.029 0.000 2.573 39 S HA 0.061 4.530 4.470 -0.002 0.000 0.277 39 S C 0.479 175.060 174.600 -0.031 0.000 1.346 39 S CA -0.369 57.816 58.200 -0.026 0.000 1.034 39 S CB 0.841 64.031 63.200 -0.018 0.000 0.879 39 S HN 0.393 nan 8.310 nan 0.000 0.528 40 E N 0.920 121.105 120.200 -0.025 0.000 2.222 40 E HA -0.210 4.139 4.350 -0.002 0.000 0.189 40 E C -0.453 176.136 176.600 -0.018 0.000 1.415 40 E CA 0.372 56.758 56.400 -0.025 0.000 0.689 40 E CB -1.287 28.390 29.700 -0.038 0.000 1.107 40 E HN 0.648 nan 8.360 nan 0.000 0.350 41 N N -0.577 118.118 118.700 -0.009 0.000 3.343 41 N HA 0.419 5.158 4.740 -0.002 0.000 0.330 41 N C 0.744 176.268 175.510 0.023 0.000 1.560 41 N CA -0.626 52.425 53.050 0.002 0.000 0.752 41 N CB 0.689 39.173 38.487 -0.005 0.000 1.863 41 N HN -0.001 nan 8.380 nan 0.000 0.636 42 L N 0.651 121.899 121.223 0.042 0.000 2.463 42 L HA 0.340 4.679 4.340 -0.002 0.000 0.219 42 L C 0.475 177.412 176.870 0.111 0.000 1.088 42 L CA 0.098 54.983 54.840 0.074 0.000 0.849 42 L CB -0.078 42.029 42.059 0.079 0.000 1.012 42 L HN 0.281 nan 8.230 nan 0.000 0.468 43 L N 2.210 123.485 121.223 0.086 0.000 3.522 43 L HA -0.241 4.098 4.340 -0.002 0.000 0.315 43 L C 1.386 178.304 176.870 0.081 0.000 0.983 43 L CA 0.212 55.100 54.840 0.080 0.000 1.105 43 L CB -0.937 41.160 42.059 0.064 0.000 1.663 43 L HN 0.350 nan 8.230 nan 0.000 0.395 44 Y N 0.717 121.056 120.300 0.064 0.000 2.561 44 Y HA 0.156 4.705 4.550 -0.002 0.000 0.291 44 Y C 0.967 176.908 175.900 0.068 0.000 1.141 44 Y CA 0.283 58.415 58.100 0.054 0.000 1.303 44 Y CB 0.234 38.718 38.460 0.039 0.000 1.015 44 Y HN 0.423 nan 8.280 nan 0.000 0.547 45 T N 0.144 114.310 114.554 -0.646 0.000 2.993 45 T HA 0.498 4.847 4.350 -0.002 0.000 0.312 45 T C -1.995 172.611 174.700 -0.157 0.000 1.115 45 T CA -0.603 61.185 62.100 -0.520 0.000 1.027 45 T CB 0.937 69.253 68.868 -0.920 0.000 1.116 45 T HN 0.183 nan 8.240 nan 0.000 0.464 46 F N 2.302 122.135 119.950 -0.194 0.000 2.613 46 F HA 0.693 5.219 4.527 -0.002 0.000 0.310 46 F C -0.894 174.855 175.800 -0.084 0.000 1.085 46 F CA -0.531 57.397 58.000 -0.120 0.000 0.945 46 F CB 2.453 41.402 39.000 -0.084 0.000 1.298 46 F HN 0.479 nan 8.300 nan 0.000 0.455 47 S N 5.691 120.917 115.700 -0.789 0.000 2.622 47 S HA 0.342 4.810 4.470 -0.002 0.000 0.283 47 S C 1.056 175.437 174.600 -0.365 0.000 1.197 47 S CA -0.623 57.328 58.200 -0.415 0.000 1.146 47 S CB 0.935 63.939 63.200 -0.326 0.000 1.007 47 S HN 0.761 nan 8.310 nan 0.000 0.478 48 L N 2.180 123.382 121.223 -0.034 0.000 2.026 48 L HA -0.366 3.972 4.340 -0.002 0.000 0.231 48 L C 2.825 179.707 176.870 0.019 0.000 1.095 48 L CA 2.210 57.103 54.840 0.090 0.000 0.810 48 L CB -0.742 41.368 42.059 0.085 0.000 0.909 48 L HN 0.778 nan 8.230 nan 0.000 0.444 49 A N -0.179 122.628 122.820 -0.021 0.000 1.971 49 A HA -0.313 4.006 4.320 -0.002 0.000 0.222 49 A C 2.152 179.724 177.584 -0.019 0.000 1.182 49 A CA 2.635 54.663 52.037 -0.016 0.000 0.649 49 A CB -1.335 17.646 19.000 -0.033 0.000 0.818 49 A HN 0.656 nan 8.150 nan 0.000 0.458 50 T N -2.388 112.109 114.554 -0.094 0.000 3.202 50 T HA 0.091 4.440 4.350 -0.002 0.000 0.267 50 T C 1.083 175.829 174.700 0.077 0.000 1.183 50 T CA 1.375 63.427 62.100 -0.080 0.000 1.055 50 T CB -0.437 68.279 68.868 -0.253 0.000 0.898 50 T HN 0.380 nan 8.240 nan 0.000 0.555 51 L N -1.006 120.300 121.223 0.139 0.000 2.817 51 L HA 0.392 4.731 4.340 -0.002 0.000 0.248 51 L C 2.438 179.508 176.870 0.333 0.000 1.133 51 L CA -0.156 54.877 54.840 0.323 0.000 0.935 51 L CB -0.166 42.023 42.059 0.216 0.000 1.266 51 L HN 0.198 nan 8.230 nan 0.000 0.535 52 M N 0.513 120.199 119.600 0.144 0.000 2.195 52 M HA -0.172 4.307 4.480 -0.002 0.000 0.260 52 M C -0.632 175.671 176.300 0.006 0.000 1.066 52 M CA 1.918 57.259 55.300 0.069 0.000 1.089 52 M CB -1.568 31.045 32.600 0.023 0.000 1.377 52 M HN 0.070 nan 8.290 nan 0.000 0.411 53 P HA -0.109 nan 4.420 nan 0.000 0.236 53 P C -0.630 176.354 177.300 -0.526 0.000 1.172 53 P CA 1.099 63.999 63.100 -0.334 0.000 0.759 53 P CB -0.231 31.189 31.700 -0.467 0.000 0.843 54 Y N -0.440 119.864 120.300 0.006 0.000 2.919 54 Y HA 0.247 4.795 4.550 -0.003 0.000 0.341 54 Y C 0.622 176.521 175.900 -0.002 0.000 1.045 54 Y CA -0.946 57.156 58.100 0.003 0.000 1.218 54 Y CB -0.099 38.364 38.460 0.005 0.000 1.137 54 Y HN -0.209 nan 8.280 nan 0.000 0.577 55 T N -0.354 114.241 114.554 0.068 0.000 3.364 55 T HA 0.435 4.784 4.350 -0.002 0.000 0.323 55 T C 0.499 175.228 174.700 0.048 0.000 1.323 55 T CA -0.553 61.575 62.100 0.047 0.000 1.073 55 T CB 0.138 69.015 68.868 0.015 0.000 1.150 55 T HN 0.824 nan 8.240 nan 0.000 0.727 56 R N 1.175 121.707 120.500 0.054 0.000 2.581 56 R HA 0.051 4.390 4.340 -0.002 0.000 0.038 56 R C -1.274 175.028 176.300 0.003 0.000 0.499 56 R CA -0.304 55.817 56.100 0.035 0.000 0.744 56 R CB -0.776 29.549 30.300 0.042 0.000 0.829 56 R HN 0.521 nan 8.270 nan 0.000 0.593 57 L N 2.436 123.668 121.223 0.015 0.000 2.302 57 L HA 0.369 4.708 4.340 -0.002 0.000 0.285 57 L C 1.185 178.030 176.870 -0.042 0.000 1.090 57 L CA 0.500 55.321 54.840 -0.032 0.000 0.866 57 L CB 1.407 43.466 42.059 -0.000 0.000 1.244 57 L HN 0.314 nan 8.230 nan 0.000 0.435 58 T N 0.522 115.026 114.554 -0.083 0.000 3.044 58 T HA 0.032 4.381 4.350 -0.002 0.000 0.255 58 T C 0.672 175.341 174.700 -0.053 0.000 1.073 58 T CA 0.204 62.276 62.100 -0.046 0.000 1.125 58 T CB 0.027 68.886 68.868 -0.015 0.000 0.908 58 T HN 0.495 nan 8.240 nan 0.000 0.480 59 Q N 0.575 120.311 119.800 -0.107 0.000 2.303 59 Q HA 0.559 4.898 4.340 -0.002 0.000 0.267 59 Q C -2.071 173.845 176.000 -0.141 0.000 1.011 59 Q CA -0.933 54.812 55.803 -0.096 0.000 0.740 59 Q CB 1.569 30.256 28.738 -0.084 0.000 1.250 59 Q HN 0.359 nan 8.270 nan 0.000 0.458 60 L N 4.288 125.447 121.223 -0.107 0.000 2.296 60 L HA 0.590 4.929 4.340 -0.002 0.000 0.286 60 L C -1.568 175.233 176.870 -0.114 0.000 1.023 60 L CA -0.110 54.648 54.840 -0.137 0.000 0.812 60 L CB 1.488 43.479 42.059 -0.112 0.000 1.223 60 L HN 0.546 nan 8.230 nan 0.000 0.421 61 N N 5.987 124.613 118.700 -0.122 0.000 2.479 61 N HA 0.387 5.125 4.740 -0.002 0.000 0.261 61 N C -0.092 175.354 175.510 -0.106 0.000 0.979 61 N CA -0.246 52.772 53.050 -0.053 0.000 0.930 61 N CB 2.073 40.614 38.487 0.091 0.000 1.172 61 N HN 0.717 nan 8.380 nan 0.000 0.499 62 L N 0.415 121.566 121.223 -0.120 0.000 2.858 62 L HA 0.106 4.445 4.340 -0.002 0.000 0.251 62 L C 0.313 177.142 176.870 -0.068 0.000 1.149 62 L CA -0.332 54.413 54.840 -0.158 0.000 0.955 62 L CB 0.129 42.050 42.059 -0.230 0.000 1.289 62 L HN 0.446 nan 8.230 nan 0.000 0.542 63 D N 2.095 122.482 120.400 -0.021 0.000 2.601 63 D HA -0.152 4.486 4.640 -0.002 0.000 0.229 63 D C 0.010 176.337 176.300 0.045 0.000 1.140 63 D CA 0.075 54.095 54.000 0.033 0.000 0.862 63 D CB 0.396 41.231 40.800 0.058 0.000 1.192 63 D HN 0.124 nan 8.370 nan 0.000 0.480 64 R N 0.835 121.395 120.500 0.100 0.000 2.994 64 R HA -0.131 4.207 4.340 -0.002 0.000 0.267 64 R C -0.527 175.792 176.300 0.032 0.000 0.914 64 R CA 0.297 56.443 56.100 0.075 0.000 0.668 64 R CB -2.307 28.009 30.300 0.027 0.000 1.524 64 R HN 0.626 nan 8.270 nan 0.000 0.478 65 C N 0.359 119.683 119.300 0.040 0.000 3.855 65 C HA 0.072 4.531 4.460 -0.002 0.000 0.293 65 C C 0.153 175.179 174.990 0.060 0.000 2.137 65 C CA -0.136 58.901 59.018 0.032 0.000 1.620 65 C CB -0.098 27.642 27.740 0.000 0.000 3.244 65 C HN 0.845 nan 8.230 nan 0.000 0.501 66 E N 0.473 120.714 120.200 0.070 0.000 2.273 66 E HA -0.241 4.108 4.350 -0.002 0.000 0.177 66 E C -0.651 176.016 176.600 0.111 0.000 1.511 66 E CA 0.174 56.627 56.400 0.089 0.000 0.675 66 E CB -0.695 29.060 29.700 0.092 0.000 1.094 66 E HN 0.457 nan 8.360 nan 0.000 0.348 67 L N 1.466 122.741 121.223 0.086 0.000 2.265 67 L HA 0.208 4.547 4.340 -0.002 0.000 0.289 67 L C 1.362 178.282 176.870 0.083 0.000 1.033 67 L CA 0.411 55.298 54.840 0.078 0.000 0.814 67 L CB 1.357 43.443 42.059 0.045 0.000 1.203 67 L HN 0.293 nan 8.230 nan 0.000 0.423 68 T N 0.209 114.828 114.554 0.109 0.000 3.015 68 T HA 0.265 4.614 4.350 -0.002 0.000 0.250 68 T C 0.248 174.992 174.700 0.073 0.000 1.057 68 T CA 0.058 62.217 62.100 0.098 0.000 1.066 68 T CB 0.059 69.007 68.868 0.132 0.000 0.959 68 T HN 0.429 nan 8.240 nan 0.000 0.488 69 K N 0.744 121.181 120.400 0.062 0.000 2.525 69 K HA 0.624 4.943 4.320 -0.002 0.000 0.254 69 K C -2.150 174.468 176.600 0.031 0.000 0.934 69 K CA -0.932 55.380 56.287 0.040 0.000 0.802 69 K CB 2.666 35.190 32.500 0.040 0.000 1.295 69 K HN -0.030 nan 8.250 nan 0.000 0.433 70 L N 2.310 123.553 121.223 0.034 0.000 2.305 70 L HA 0.240 4.578 4.340 -0.002 0.000 0.284 70 L C -0.605 176.285 176.870 0.033 0.000 1.013 70 L CA -0.237 54.632 54.840 0.050 0.000 0.819 70 L CB 1.543 43.634 42.059 0.053 0.000 1.227 70 L HN 0.465 nan 8.230 nan 0.000 0.417 71 Q N 4.818 124.633 119.800 0.024 0.000 2.359 71 Q HA 0.169 4.508 4.340 -0.002 0.000 0.249 71 Q C -0.157 175.848 176.000 0.008 0.000 1.181 71 Q CA -0.021 55.778 55.803 -0.005 0.000 0.897 71 Q CB 0.743 29.449 28.738 -0.054 0.000 1.424 71 Q HN 0.567 nan 8.270 nan 0.000 0.478 72 V N 0.248 120.168 119.914 0.010 0.000 2.096 72 V HA 0.379 4.498 4.120 -0.002 0.000 0.259 72 V C -0.255 175.842 176.094 0.004 0.000 1.420 72 V CA -0.371 61.936 62.300 0.013 0.000 1.336 72 V CB 0.005 31.836 31.823 0.013 0.000 1.394 72 V HN 0.337 nan 8.190 nan 0.000 0.494 73 D N 1.626 122.026 120.400 -0.001 0.000 2.570 73 D HA 0.748 5.386 4.640 -0.002 0.000 0.244 73 D C 0.443 176.741 176.300 -0.004 0.000 1.178 73 D CA 0.751 54.748 54.000 -0.006 0.000 0.881 73 D CB 2.231 43.023 40.800 -0.014 0.000 1.453 73 D HN 0.832 nan 8.370 nan 0.000 0.447 74 G N -0.125 108.672 108.800 -0.004 0.000 2.584 74 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.229 74 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.229 74 G C -0.698 174.207 174.900 0.008 0.000 1.320 74 G CA -0.115 44.985 45.100 -0.000 0.000 0.891 74 G HN 0.696 nan 8.290 nan 0.000 0.573 75 T N -0.114 114.449 114.554 0.015 0.000 3.709 75 T HA 0.478 4.827 4.350 -0.002 0.000 0.378 75 T C -0.668 174.048 174.700 0.027 0.000 1.352 75 T CA -0.476 61.635 62.100 0.019 0.000 1.144 75 T CB 0.611 69.486 68.868 0.012 0.000 1.289 75 T HN 0.879 nan 8.240 nan 0.000 0.476 76 L N 6.369 127.611 121.223 0.032 0.000 2.280 76 L HA 0.453 4.792 4.340 -0.002 0.000 0.287 76 L C -1.363 175.523 176.870 0.027 0.000 1.023 76 L CA -1.908 52.955 54.840 0.038 0.000 0.819 76 L CB 1.859 43.945 42.059 0.046 0.000 1.212 76 L HN 0.435 nan 8.230 nan 0.000 0.420 77 P HA -0.025 nan 4.420 nan 0.000 0.239 77 P C 0.850 178.161 177.300 0.019 0.000 1.188 77 P CA 0.501 63.612 63.100 0.019 0.000 0.794 77 P CB 0.600 32.310 31.700 0.016 0.000 0.937 78 V N -3.558 116.369 119.914 0.022 0.000 3.376 78 V HA 0.309 4.428 4.120 -0.002 0.000 0.313 78 V C 0.599 176.704 176.094 0.017 0.000 1.393 78 V CA -0.502 61.811 62.300 0.022 0.000 1.125 78 V CB -0.811 31.028 31.823 0.026 0.000 1.037 78 V HN -0.140 nan 8.190 nan 0.000 0.440 79 L N 1.948 123.179 121.223 0.014 0.000 2.281 79 L HA 0.746 5.085 4.340 -0.002 0.000 0.285 79 L C 1.258 178.133 176.870 0.009 0.000 1.074 79 L CA 0.653 55.496 54.840 0.005 0.000 0.817 79 L CB 1.348 43.410 42.059 0.005 0.000 1.168 79 L HN 0.230 nan 8.230 nan 0.000 0.434 80 G N 2.232 111.038 108.800 0.010 0.000 2.748 80 G HA2 0.064 4.023 3.960 -0.002 0.000 0.204 80 G HA3 0.064 4.023 3.960 -0.002 0.000 0.204 80 G C 0.269 175.178 174.900 0.015 0.000 1.095 80 G CA 0.105 45.214 45.100 0.015 0.000 0.775 80 G HN 0.511 nan 8.290 nan 0.000 0.531 81 T N 1.032 115.593 114.554 0.011 0.000 2.779 81 T HA 0.590 4.939 4.350 -0.002 0.000 0.280 81 T C -1.513 173.187 174.700 0.000 0.000 0.987 81 T CA -0.218 61.891 62.100 0.016 0.000 0.966 81 T CB 2.206 71.087 68.868 0.022 0.000 0.933 81 T HN 0.065 nan 8.240 nan 0.000 0.442 82 L N 3.611 124.839 121.223 0.008 0.000 2.441 82 L HA 0.518 4.857 4.340 -0.002 0.000 0.270 82 L C -1.363 175.508 176.870 0.002 0.000 0.973 82 L CA -0.468 54.368 54.840 -0.007 0.000 0.842 82 L CB 1.735 43.791 42.059 -0.005 0.000 1.239 82 L HN 0.440 nan 8.230 nan 0.000 0.406 83 D N 5.182 125.576 120.400 -0.011 0.000 2.454 83 D HA 0.319 4.958 4.640 -0.002 0.000 0.225 83 D C -0.010 176.280 176.300 -0.018 0.000 1.081 83 D CA -0.017 53.982 54.000 -0.002 0.000 0.864 83 D CB 0.944 41.748 40.800 0.007 0.000 1.040 83 D HN 0.622 nan 8.370 nan 0.000 0.517 84 L N 2.603 123.818 121.223 -0.013 0.000 3.017 84 L HA 0.143 4.482 4.340 -0.002 0.000 0.255 84 L C 0.891 177.754 176.870 -0.012 0.000 1.247 84 L CA -0.362 54.468 54.840 -0.016 0.000 1.038 84 L CB 0.123 42.173 42.059 -0.014 0.000 1.380 84 L HN 0.220 nan 8.230 nan 0.000 0.548 85 S N -1.350 114.339 115.700 -0.019 0.000 2.603 85 S HA 0.178 4.647 4.470 -0.002 0.000 0.268 85 S C 0.362 174.958 174.600 -0.008 0.000 1.317 85 S CA -0.333 57.821 58.200 -0.076 0.000 1.012 85 S CB 0.335 63.462 63.200 -0.122 0.000 0.926 85 S HN 0.430 nan 8.310 nan 0.000 0.539 86 H N 1.065 120.222 119.070 0.145 0.000 2.740 86 H HA -0.103 4.452 4.556 -0.002 0.000 0.327 86 H C -0.352 175.010 175.328 0.057 0.000 1.077 86 H CA 0.861 56.970 56.048 0.101 0.000 1.088 86 H CB -1.946 27.836 29.762 0.033 0.000 1.619 86 H HN 0.725 nan 8.280 nan 0.000 0.386 87 N N 0.456 119.235 118.700 0.133 0.000 3.364 87 N HA 0.176 4.915 4.740 -0.002 0.000 0.294 87 N C 0.121 175.680 175.510 0.081 0.000 1.562 87 N CA -0.646 52.458 53.050 0.090 0.000 0.862 87 N CB 0.773 39.294 38.487 0.058 0.000 1.691 87 N HN 0.305 nan 8.380 nan 0.000 0.572 88 Q N 0.828 120.669 119.800 0.069 0.000 2.233 88 Q HA 0.446 4.784 4.340 -0.002 0.000 0.340 88 Q C -0.579 175.450 176.000 0.050 0.000 0.899 88 Q CA -0.126 55.714 55.803 0.062 0.000 1.139 88 Q CB 0.454 29.232 28.738 0.065 0.000 1.273 88 Q HN 0.293 nan 8.270 nan 0.000 0.431 89 L N 1.413 122.659 121.223 0.039 0.000 2.410 89 L HA 0.053 4.391 4.340 -0.002 0.000 0.273 89 L C 1.317 178.199 176.870 0.019 0.000 1.144 89 L CA -0.167 54.690 54.840 0.028 0.000 0.863 89 L CB 0.558 42.627 42.059 0.017 0.000 1.140 89 L HN 0.280 nan 8.230 nan 0.000 0.463 90 Q N 1.492 121.304 119.800 0.020 0.000 2.354 90 Q HA 0.053 4.391 4.340 -0.002 0.000 0.203 90 Q C 0.349 176.352 176.000 0.004 0.000 0.933 90 Q CA 0.389 56.200 55.803 0.013 0.000 0.901 90 Q CB 0.564 29.312 28.738 0.017 0.000 1.007 90 Q HN 0.817 nan 8.270 nan 0.000 0.495 91 S N -0.437 115.266 115.700 0.005 0.000 2.546 91 S HA 0.456 4.925 4.470 -0.002 0.000 0.274 91 S C -0.739 173.859 174.600 -0.003 0.000 1.121 91 S CA -1.035 57.164 58.200 -0.002 0.000 0.887 91 S CB 1.741 64.941 63.200 0.001 0.000 1.094 91 S HN 0.087 nan 8.310 nan 0.000 0.474 92 L N 3.726 124.943 121.223 -0.010 0.000 2.500 92 L HA 0.391 4.729 4.340 -0.002 0.000 0.272 92 L C -2.141 174.725 176.870 -0.006 0.000 1.149 92 L CA -1.270 53.563 54.840 -0.012 0.000 0.897 92 L CB -0.175 41.871 42.059 -0.021 0.000 1.178 92 L HN 0.532 nan 8.230 nan 0.000 0.473 93 P HA -0.003 nan 4.420 nan 0.000 0.267 93 P C -0.866 176.434 177.300 -0.000 0.000 1.205 93 P CA -0.305 62.797 63.100 0.004 0.000 0.765 93 P CB 0.554 32.261 31.700 0.012 0.000 0.828 94 L N 4.973 126.196 121.223 0.000 0.000 2.454 94 L HA 0.117 4.456 4.340 -0.002 0.000 0.284 94 L C 1.588 178.459 176.870 0.001 0.000 1.139 94 L CA 0.271 55.110 54.840 -0.002 0.000 0.911 94 L CB -0.373 41.685 42.059 -0.002 0.000 1.262 94 L HN 0.446 nan 8.230 nan 0.000 0.453 95 L N 2.121 123.344 121.223 -0.000 0.000 2.592 95 L HA 0.088 4.427 4.340 -0.002 0.000 0.227 95 L C 2.327 179.197 176.870 0.001 0.000 1.127 95 L CA 0.266 55.108 54.840 0.003 0.000 0.884 95 L CB -0.093 41.968 42.059 0.003 0.000 1.065 95 L HN 0.738 nan 8.230 nan 0.000 0.457 96 G N 0.491 109.289 108.800 -0.003 0.000 2.574 96 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.220 96 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.220 96 G C 1.461 176.361 174.900 -0.000 0.000 1.173 96 G CA 0.892 45.990 45.100 -0.003 0.000 0.772 96 G HN 0.434 nan 8.290 nan 0.000 0.585 97 Q N -0.958 118.843 119.800 0.001 0.000 2.049 97 Q HA -0.027 4.312 4.340 -0.002 0.000 0.198 97 Q C 2.741 178.744 176.000 0.005 0.000 0.971 97 Q CA 1.583 57.387 55.803 0.002 0.000 0.833 97 Q CB -0.220 28.519 28.738 0.001 0.000 0.896 97 Q HN 0.426 nan 8.270 nan 0.000 0.434 98 T N 0.739 115.297 114.554 0.008 0.000 3.035 98 T HA 0.150 4.499 4.350 -0.002 0.000 0.259 98 T C 0.564 175.273 174.700 0.014 0.000 1.078 98 T CA 0.404 62.511 62.100 0.012 0.000 1.132 98 T CB 0.236 69.114 68.868 0.016 0.000 0.900 98 T HN 0.042 nan 8.240 nan 0.000 0.480 99 L N 3.119 124.349 121.223 0.011 0.000 2.313 99 L HA 0.304 4.642 4.340 -0.002 0.000 0.273 99 L C -1.658 175.215 176.870 0.006 0.000 1.028 99 L CA -1.670 53.176 54.840 0.011 0.000 0.871 99 L CB 1.821 43.887 42.059 0.010 0.000 1.242 99 L HN -0.023 nan 8.230 nan 0.000 0.434 100 P HA 0.025 nan 4.420 nan 0.000 0.218 100 P C 1.155 178.458 177.300 0.005 0.000 1.147 100 P CA 0.474 63.577 63.100 0.005 0.000 0.863 100 P CB 0.724 32.427 31.700 0.006 0.000 0.812 101 A N 0.173 122.999 122.820 0.009 0.000 2.119 101 A HA 0.001 4.319 4.320 -0.002 0.000 0.217 101 A C 1.273 178.862 177.584 0.009 0.000 1.153 101 A CA 0.008 52.051 52.037 0.011 0.000 0.692 101 A CB -1.557 17.452 19.000 0.015 0.000 0.799 101 A HN 0.217 nan 8.150 nan 0.000 0.458 102 L N 1.780 123.007 121.223 0.007 0.000 2.737 102 L HA -0.057 4.282 4.340 -0.002 0.000 0.279 102 L C 1.478 178.348 176.870 0.001 0.000 1.200 102 L CA 1.575 56.418 54.840 0.004 0.000 0.952 102 L CB 0.338 42.397 42.059 0.001 0.000 1.240 102 L HN 0.452 nan 8.230 nan 0.000 0.486 103 T N 0.771 115.328 114.554 0.005 0.000 2.999 103 T HA 0.241 4.590 4.350 -0.002 0.000 0.247 103 T C 0.315 175.011 174.700 -0.006 0.000 1.012 103 T CA 0.430 62.530 62.100 0.001 0.000 1.048 103 T CB 0.060 68.935 68.868 0.012 0.000 1.020 103 T HN 0.440 nan 8.240 nan 0.000 0.478 104 V N 0.638 120.559 119.914 0.012 0.000 2.407 104 V HA 0.828 4.946 4.120 -0.002 0.000 0.291 104 V C -0.983 175.129 176.094 0.031 0.000 1.018 104 V CA -1.325 60.992 62.300 0.029 0.000 0.842 104 V CB 1.401 33.280 31.823 0.095 0.000 0.996 104 V HN 0.309 nan 8.190 nan 0.000 0.426 105 L N 3.717 124.940 121.223 0.000 0.000 2.305 105 L HA 0.811 5.149 4.340 -0.002 0.000 0.284 105 L C -0.888 176.019 176.870 0.060 0.000 1.013 105 L CA 0.257 55.102 54.840 0.008 0.000 0.819 105 L CB 1.508 43.548 42.059 -0.032 0.000 1.227 105 L HN 0.859 nan 8.230 nan 0.000 0.417 106 D N 3.901 124.351 120.400 0.083 0.000 2.454 106 D HA 0.394 5.032 4.640 -0.002 0.000 0.247 106 D C -0.617 175.697 176.300 0.023 0.000 1.129 106 D CA -0.138 53.929 54.000 0.113 0.000 0.877 106 D CB 1.412 42.282 40.800 0.116 0.000 1.082 106 D HN 0.292 nan 8.370 nan 0.000 0.537 107 V N 1.104 121.013 119.914 -0.008 0.000 2.647 107 V HA 0.484 4.603 4.120 -0.002 0.000 0.305 107 V C 0.209 176.239 176.094 -0.108 0.000 1.162 107 V CA -0.727 61.545 62.300 -0.047 0.000 1.248 107 V CB 0.265 32.066 31.823 -0.038 0.000 1.508 107 V HN 0.258 nan 8.190 nan 0.000 0.647 108 S N 1.033 116.637 115.700 -0.160 0.000 2.610 108 S HA 0.775 5.244 4.470 -0.002 0.000 0.273 108 S C -0.177 174.214 174.600 -0.349 0.000 1.274 108 S CA -0.319 57.656 58.200 -0.375 0.000 1.023 108 S CB 0.338 63.264 63.200 -0.458 0.000 0.962 108 S HN 0.748 nan 8.310 nan 0.000 0.523 109 F N 1.149 120.992 119.950 -0.178 0.000 2.576 109 F HA -0.209 4.316 4.527 -0.002 0.000 0.316 109 F C 0.383 176.130 175.800 -0.089 0.000 1.063 109 F CA 0.072 57.988 58.000 -0.141 0.000 1.093 109 F CB -1.402 37.440 39.000 -0.264 0.000 1.399 109 F HN 0.498 nan 8.300 nan 0.000 0.819 110 N N 0.035 118.748 118.700 0.023 0.000 3.204 110 N HA 0.470 5.209 4.740 -0.002 0.000 0.285 110 N C -0.338 175.183 175.510 0.017 0.000 1.536 110 N CA -1.019 52.047 53.050 0.026 0.000 0.832 110 N CB 1.616 40.097 38.487 -0.010 0.000 1.645 110 N HN 0.297 nan 8.380 nan 0.000 0.586 111 R N 0.919 121.429 120.500 0.017 0.000 3.130 111 R HA 0.423 4.762 4.340 -0.002 0.000 0.348 111 R C -0.498 175.800 176.300 -0.003 0.000 1.241 111 R CA -0.249 55.858 56.100 0.012 0.000 1.141 111 R CB -0.261 30.054 30.300 0.025 0.000 1.453 111 R HN 0.368 nan 8.270 nan 0.000 0.590 112 L N 0.670 121.881 121.223 -0.020 0.000 2.410 112 L HA 0.085 4.423 4.340 -0.002 0.000 0.273 112 L C 1.698 178.552 176.870 -0.026 0.000 1.144 112 L CA 0.069 54.894 54.840 -0.026 0.000 0.863 112 L CB 1.210 43.244 42.059 -0.041 0.000 1.140 112 L HN 0.365 nan 8.230 nan 0.000 0.463 113 T N -2.491 112.051 114.554 -0.020 0.000 3.040 113 T HA 0.154 4.503 4.350 -0.002 0.000 0.252 113 T C 0.620 175.306 174.700 -0.024 0.000 1.064 113 T CA 0.404 62.492 62.100 -0.020 0.000 1.110 113 T CB 0.287 69.148 68.868 -0.013 0.000 0.921 113 T HN 0.669 nan 8.240 nan 0.000 0.480 114 S N -0.247 115.439 115.700 -0.025 0.000 2.636 114 S HA 0.669 5.137 4.470 -0.002 0.000 0.266 114 S C -1.881 172.703 174.600 -0.026 0.000 1.147 114 S CA -1.246 56.938 58.200 -0.026 0.000 0.815 114 S CB 1.077 64.265 63.200 -0.021 0.000 1.119 114 S HN 0.261 nan 8.310 nan 0.000 0.470 115 L N 1.733 122.940 121.223 -0.027 0.000 2.386 115 L HA 0.673 5.012 4.340 -0.002 0.000 0.271 115 L C -2.353 174.505 176.870 -0.021 0.000 0.993 115 L CA -1.969 52.856 54.840 -0.026 0.000 0.819 115 L CB 2.422 44.462 42.059 -0.032 0.000 1.294 115 L HN 0.602 nan 8.230 nan 0.000 0.414 116 P HA 0.245 nan 4.420 nan 0.000 0.276 116 P C -0.712 176.579 177.300 -0.015 0.000 1.244 116 P CA -0.544 62.548 63.100 -0.015 0.000 0.801 116 P CB 1.050 32.742 31.700 -0.012 0.000 1.006 117 L N 0.404 121.619 121.223 -0.013 0.000 2.461 117 L HA 0.243 4.582 4.340 -0.002 0.000 0.272 117 L C 1.669 178.532 176.870 -0.012 0.000 1.197 117 L CA 0.547 55.379 54.840 -0.012 0.000 0.836 117 L CB -0.624 41.429 42.059 -0.010 0.000 1.105 117 L HN 0.836 nan 8.230 nan 0.000 0.477 118 G N 1.821 110.613 108.800 -0.012 0.000 2.305 118 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.287 118 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.287 118 G C 0.965 175.857 174.900 -0.013 0.000 1.036 118 G CA 0.511 45.604 45.100 -0.011 0.000 0.887 118 G HN 0.953 nan 8.290 nan 0.000 0.505 119 A N -0.800 122.010 122.820 -0.016 0.000 1.873 119 A HA 0.258 4.576 4.320 -0.002 0.000 0.215 119 A C 2.234 179.807 177.584 -0.018 0.000 1.186 119 A CA 1.674 53.700 52.037 -0.018 0.000 0.616 119 A CB -0.145 18.842 19.000 -0.022 0.000 0.823 119 A HN 0.917 nan 8.150 nan 0.000 0.442 120 L N -0.736 120.475 121.223 -0.021 0.000 2.640 120 L HA 0.159 4.498 4.340 -0.002 0.000 0.230 120 L C 1.123 177.983 176.870 -0.017 0.000 1.123 120 L CA -0.482 54.345 54.840 -0.022 0.000 0.900 120 L CB -0.094 41.947 42.059 -0.029 0.000 1.146 120 L HN 0.261 nan 8.230 nan 0.000 0.484 121 R N 2.102 122.594 120.500 -0.014 0.000 2.513 121 R HA 0.033 4.372 4.340 -0.002 0.000 0.333 121 R C 0.779 177.073 176.300 -0.010 0.000 0.925 121 R CA 1.346 57.439 56.100 -0.011 0.000 1.072 121 R CB -0.144 30.150 30.300 -0.010 0.000 0.914 121 R HN 0.434 nan 8.270 nan 0.000 0.408 122 G N 3.605 112.399 108.800 -0.009 0.000 2.211 122 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.201 122 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.201 122 G C 0.070 174.966 174.900 -0.007 0.000 0.997 122 G CA -0.070 45.026 45.100 -0.007 0.000 0.652 122 G HN 0.520 nan 8.290 nan 0.000 0.500 123 L N 2.570 123.786 121.223 -0.011 0.000 2.397 123 L HA 0.535 4.874 4.340 -0.002 0.000 0.263 123 L C 1.812 178.673 176.870 -0.014 0.000 1.136 123 L CA 0.146 54.978 54.840 -0.013 0.000 1.019 123 L CB 0.645 42.692 42.059 -0.019 0.000 1.352 123 L HN 0.188 nan 8.230 nan 0.000 0.420 124 G N 0.601 109.396 108.800 -0.009 0.000 2.408 124 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.213 124 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.213 124 G C 1.245 176.140 174.900 -0.009 0.000 1.177 124 G CA 0.094 45.189 45.100 -0.009 0.000 0.802 124 G HN 0.464 nan 8.290 nan 0.000 0.533 125 E N 0.086 120.282 120.200 -0.006 0.000 2.358 125 E HA 0.056 4.405 4.350 -0.002 0.000 0.195 125 E C 0.941 177.535 176.600 -0.009 0.000 1.010 125 E CA -0.436 55.961 56.400 -0.004 0.000 0.856 125 E CB -0.311 29.390 29.700 0.001 0.000 0.795 125 E HN 0.303 nan 8.360 nan 0.000 0.504 126 L N 1.768 122.982 121.223 -0.015 0.000 2.653 126 L HA -0.208 4.130 4.340 -0.002 0.000 0.288 126 L C 0.928 177.778 176.870 -0.034 0.000 1.243 126 L CA 1.116 55.940 54.840 -0.027 0.000 0.906 126 L CB 0.355 42.391 42.059 -0.038 0.000 1.154 126 L HN 0.000 nan 8.230 nan 0.000 0.498 127 Q N 2.271 122.047 119.800 -0.040 0.000 2.210 127 Q HA 0.295 4.633 4.340 -0.002 0.000 0.252 127 Q C -0.559 175.391 176.000 -0.085 0.000 0.811 127 Q CA 0.030 55.808 55.803 -0.042 0.000 0.953 127 Q CB 0.840 29.570 28.738 -0.014 0.000 1.136 127 Q HN 0.671 nan 8.270 nan 0.000 0.491 128 E N 1.149 121.270 120.200 -0.131 0.000 2.241 128 E HA 0.448 4.797 4.350 -0.002 0.000 0.263 128 E C -1.847 174.483 176.600 -0.450 0.000 0.882 128 E CA -0.625 55.589 56.400 -0.309 0.000 0.769 128 E CB 2.454 32.048 29.700 -0.176 0.000 1.185 128 E HN -0.093 nan 8.360 nan 0.000 0.415 129 L N 3.877 124.724 121.223 -0.628 0.000 2.372 129 L HA 0.420 4.758 4.340 -0.002 0.000 0.273 129 L C -1.994 174.505 176.870 -0.619 0.000 0.989 129 L CA -0.434 54.122 54.840 -0.475 0.000 0.841 129 L CB 0.497 42.407 42.059 -0.248 0.000 1.225 129 L HN 0.435 nan 8.230 nan 0.000 0.414 130 Y N 5.818 126.061 120.300 -0.095 0.000 2.331 130 Y HA 0.568 5.117 4.550 -0.002 0.000 0.338 130 Y C 0.163 175.963 175.900 -0.166 0.000 0.976 130 Y CA -0.688 57.329 58.100 -0.138 0.000 1.137 130 Y CB 1.481 39.854 38.460 -0.146 0.000 1.172 130 Y HN 0.435 nan 8.280 nan 0.000 0.478 131 L N 3.890 125.067 121.223 -0.077 0.000 3.193 131 L HA 0.312 4.650 4.340 -0.002 0.000 0.305 131 L C 0.016 176.747 176.870 -0.233 0.000 1.299 131 L CA -0.219 54.534 54.840 -0.144 0.000 0.904 131 L CB 0.467 42.456 42.059 -0.117 0.000 1.331 131 L HN 0.506 nan 8.230 nan 0.000 0.588 132 K N 0.652 120.844 120.400 -0.346 0.000 2.154 132 K HA 0.440 4.759 4.320 -0.002 0.000 0.264 132 K C 1.019 177.088 176.600 -0.886 0.000 1.008 132 K CA 0.526 56.503 56.287 -0.517 0.000 0.937 132 K CB 1.074 33.260 32.500 -0.524 0.000 1.002 132 K HN 0.247 nan 8.250 nan 0.000 0.469 133 G N 2.463 110.862 108.800 -0.668 0.000 2.338 133 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.296 133 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.296 133 G C -0.561 174.163 174.900 -0.293 0.000 1.040 133 G CA 0.176 44.963 45.100 -0.521 0.000 1.004 133 G HN 0.714 nan 8.290 nan 0.000 0.509 134 N N -0.937 117.639 118.700 -0.206 0.000 2.701 134 N HA 0.389 5.128 4.740 -0.002 0.000 0.290 134 N C 0.691 176.158 175.510 -0.072 0.000 1.338 134 N CA -0.636 52.343 53.050 -0.119 0.000 0.799 134 N CB 0.992 39.401 38.487 -0.130 0.000 1.491 134 N HN 0.278 nan 8.380 nan 0.000 0.540 135 E N 0.344 120.516 120.200 -0.047 0.000 2.463 135 E HA 0.225 4.574 4.350 -0.002 0.000 0.193 135 E C -0.085 176.491 176.600 -0.040 0.000 1.041 135 E CA -0.164 56.215 56.400 -0.034 0.000 0.879 135 E CB 0.188 29.877 29.700 -0.018 0.000 0.997 135 E HN 0.319 nan 8.360 nan 0.000 0.478 136 L N 1.231 122.424 121.223 -0.051 0.000 2.605 136 L HA -0.137 4.202 4.340 -0.002 0.000 0.296 136 L C 1.189 178.030 176.870 -0.049 0.000 1.255 136 L CA 0.489 55.299 54.840 -0.050 0.000 0.879 136 L CB 0.226 42.249 42.059 -0.060 0.000 1.124 136 L HN -0.050 nan 8.230 nan 0.000 0.507 137 K N -0.086 120.288 120.400 -0.043 0.000 2.424 137 K HA 0.152 4.470 4.320 -0.002 0.000 0.198 137 K C -0.032 176.540 176.600 -0.046 0.000 1.190 137 K CA 0.514 56.776 56.287 -0.042 0.000 0.935 137 K CB 0.837 33.318 32.500 -0.032 0.000 1.087 137 K HN 0.848 nan 8.250 nan 0.000 0.524 138 T N -1.831 112.697 114.554 -0.044 0.000 2.932 138 T HA 0.576 4.924 4.350 -0.002 0.000 0.318 138 T C -0.798 173.876 174.700 -0.043 0.000 1.265 138 T CA -0.967 61.105 62.100 -0.047 0.000 1.036 138 T CB 1.219 70.066 68.868 -0.036 0.000 1.209 138 T HN -0.120 nan 8.240 nan 0.000 0.484 139 L N 2.154 123.351 121.223 -0.045 0.000 2.334 139 L HA 0.621 4.960 4.340 -0.002 0.000 0.272 139 L C -2.012 174.841 176.870 -0.028 0.000 1.020 139 L CA -2.615 52.203 54.840 -0.036 0.000 0.812 139 L CB 1.727 43.765 42.059 -0.035 0.000 1.264 139 L HN 0.537 nan 8.230 nan 0.000 0.439 140 P HA 0.145 nan 4.420 nan 0.000 0.271 140 P C -2.553 174.738 177.300 -0.016 0.000 1.226 140 P CA -1.129 61.960 63.100 -0.019 0.000 0.765 140 P CB 0.171 31.860 31.700 -0.019 0.000 0.835 141 P HA -0.062 nan 4.420 nan 0.000 0.266 141 P C 0.675 177.970 177.300 -0.008 0.000 1.193 141 P CA 0.803 63.898 63.100 -0.009 0.000 0.770 141 P CB 0.073 31.768 31.700 -0.009 0.000 0.836 142 G N 1.692 110.489 108.800 -0.006 0.000 2.372 142 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.297 142 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.297 142 G C 0.326 175.219 174.900 -0.011 0.000 1.005 142 G CA 0.293 45.389 45.100 -0.007 0.000 1.173 142 G HN 0.641 nan 8.290 nan 0.000 0.511 143 L N 0.112 121.327 121.223 -0.013 0.000 2.189 143 L HA 0.417 4.756 4.340 -0.002 0.000 0.199 143 L C 2.228 179.086 176.870 -0.020 0.000 1.074 143 L CA 1.330 56.160 54.840 -0.018 0.000 0.783 143 L CB -0.438 41.609 42.059 -0.020 0.000 0.955 143 L HN 0.296 nan 8.230 nan 0.000 0.460 144 L N 0.462 121.672 121.223 -0.021 0.000 2.737 144 L HA -0.010 4.329 4.340 -0.002 0.000 0.246 144 L C 1.764 178.623 176.870 -0.018 0.000 1.153 144 L CA 0.292 55.117 54.840 -0.024 0.000 0.920 144 L CB -1.182 40.862 42.059 -0.025 0.000 1.090 144 L HN 0.342 nan 8.230 nan 0.000 0.430 145 T N 0.432 114.977 114.554 -0.015 0.000 2.643 145 T HA -0.108 4.240 4.350 -0.002 0.000 0.264 145 T C -0.337 174.355 174.700 -0.013 0.000 1.045 145 T CA 1.305 63.397 62.100 -0.012 0.000 1.155 145 T CB -0.948 67.913 68.868 -0.011 0.000 0.863 145 T HN 0.268 nan 8.240 nan 0.000 0.420 146 P HA 0.006 nan 4.420 nan 0.000 0.225 146 P C 0.453 177.743 177.300 -0.016 0.000 1.148 146 P CA 1.016 64.108 63.100 -0.014 0.000 0.779 146 P CB -0.283 31.408 31.700 -0.015 0.000 0.780 147 T N -4.215 110.327 114.554 -0.020 0.000 3.336 147 T HA 0.309 4.657 4.350 -0.002 0.000 0.384 147 T C -2.089 172.600 174.700 -0.019 0.000 1.704 147 T CA -2.024 60.062 62.100 -0.024 0.000 1.334 147 T CB 0.917 69.764 68.868 -0.035 0.000 1.131 147 T HN 0.063 nan 8.240 nan 0.000 0.684 148 P HA 0.140 nan 4.420 nan 0.000 0.234 148 P C 0.727 178.021 177.300 -0.009 0.000 1.175 148 P CA 0.315 63.408 63.100 -0.011 0.000 0.801 148 P CB 0.298 31.991 31.700 -0.012 0.000 0.891 149 K N -0.251 120.143 120.400 -0.010 0.000 2.476 149 K HA 0.124 4.443 4.320 -0.002 0.000 0.196 149 K C 0.619 177.215 176.600 -0.008 0.000 1.025 149 K CA -0.477 55.807 56.287 -0.006 0.000 1.138 149 K CB -0.388 32.109 32.500 -0.005 0.000 0.860 149 K HN 0.057 nan 8.250 nan 0.000 0.515 150 L N 1.871 123.086 121.223 -0.014 0.000 2.559 150 L HA -0.102 4.237 4.340 -0.002 0.000 0.274 150 L C 0.848 177.712 176.870 -0.009 0.000 1.205 150 L CA 0.997 55.821 54.840 -0.026 0.000 0.907 150 L CB 0.478 42.515 42.059 -0.036 0.000 1.153 150 L HN 0.142 nan 8.230 nan 0.000 0.490 151 E N 2.808 122.997 120.200 -0.019 0.000 2.175 151 E HA 0.138 4.486 4.350 -0.002 0.000 0.195 151 E C -0.267 176.337 176.600 0.007 0.000 0.934 151 E CA 0.351 56.756 56.400 0.009 0.000 0.870 151 E CB 0.436 30.146 29.700 0.015 0.000 0.838 151 E HN 0.417 nan 8.360 nan 0.000 0.474 152 K N 1.088 121.454 120.400 -0.057 0.000 2.270 152 K HA 0.462 4.781 4.320 -0.002 0.000 0.255 152 K C -1.124 175.357 176.600 -0.199 0.000 0.936 152 K CA -0.862 55.377 56.287 -0.079 0.000 0.809 152 K CB 2.568 35.028 32.500 -0.067 0.000 1.131 152 K HN -0.051 nan 8.250 nan 0.000 0.427 153 L N 0.760 121.917 121.223 -0.110 0.000 2.441 153 L HA 0.358 4.697 4.340 -0.002 0.000 0.270 153 L C -1.074 175.761 176.870 -0.059 0.000 0.973 153 L CA -0.071 54.690 54.840 -0.131 0.000 0.842 153 L CB 2.164 44.186 42.059 -0.062 0.000 1.239 153 L HN 0.582 nan 8.230 nan 0.000 0.406 154 S N 5.780 121.428 115.700 -0.086 0.000 2.601 154 S HA 0.539 5.007 4.470 -0.002 0.000 0.312 154 S C 0.008 174.562 174.600 -0.077 0.000 1.107 154 S CA -0.506 57.669 58.200 -0.042 0.000 1.129 154 S CB 0.214 63.438 63.200 0.039 0.000 0.982 154 S HN 0.717 nan 8.310 nan 0.000 0.469 155 L N 3.794 124.979 121.223 -0.064 0.000 2.984 155 L HA 0.446 4.785 4.340 -0.002 0.000 0.246 155 L C 0.989 177.808 176.870 -0.086 0.000 1.268 155 L CA -0.452 54.342 54.840 -0.077 0.000 1.054 155 L CB -0.122 41.908 42.059 -0.047 0.000 1.393 155 L HN 0.661 nan 8.230 nan 0.000 0.532 156 A N -0.101 122.651 122.820 -0.113 0.000 2.445 156 A HA 0.267 4.585 4.320 -0.002 0.000 0.242 156 A C 0.441 177.952 177.584 -0.123 0.000 1.075 156 A CA -0.144 51.822 52.037 -0.118 0.000 0.777 156 A CB -0.148 18.740 19.000 -0.186 0.000 1.013 156 A HN 0.640 nan 8.150 nan 0.000 0.493 157 N N 1.468 120.130 118.700 -0.063 0.000 2.584 157 N HA -0.160 4.579 4.740 -0.002 0.000 0.291 157 N C -0.234 175.231 175.510 -0.075 0.000 1.203 157 N CA 1.408 54.438 53.050 -0.034 0.000 0.735 157 N CB -0.763 37.735 38.487 0.019 0.000 0.936 157 N HN 0.775 nan 8.380 nan 0.000 0.549 158 N N 0.479 119.141 118.700 -0.064 0.000 3.664 158 N HA 0.305 5.044 4.740 -0.002 0.000 0.334 158 N C -0.430 175.047 175.510 -0.055 0.000 1.536 158 N CA -0.435 52.573 53.050 -0.070 0.000 0.649 158 N CB 0.610 39.045 38.487 -0.087 0.000 3.017 158 N HN 0.343 nan 8.380 nan 0.000 0.574 159 Q N 0.759 120.523 119.800 -0.059 0.000 2.055 159 Q HA 0.420 4.759 4.340 -0.002 0.000 0.226 159 Q C -0.688 175.274 176.000 -0.064 0.000 0.805 159 Q CA -0.133 55.637 55.803 -0.055 0.000 1.072 159 Q CB 0.915 29.628 28.738 -0.041 0.000 1.219 159 Q HN 0.362 nan 8.270 nan 0.000 0.451 160 L N 1.048 122.225 121.223 -0.078 0.000 2.543 160 L HA -0.029 4.310 4.340 -0.002 0.000 0.285 160 L C 1.271 178.082 176.870 -0.099 0.000 1.236 160 L CA 0.987 55.774 54.840 -0.089 0.000 0.871 160 L CB 0.295 42.291 42.059 -0.104 0.000 1.121 160 L HN 0.342 nan 8.230 nan 0.000 0.501 161 T N -2.324 112.182 114.554 -0.079 0.000 2.980 161 T HA 0.287 4.636 4.350 -0.002 0.000 0.252 161 T C 0.391 175.047 174.700 -0.074 0.000 0.962 161 T CA -0.336 61.748 62.100 -0.027 0.000 0.932 161 T CB 0.552 69.443 68.868 0.038 0.000 1.188 161 T HN 0.532 nan 8.240 nan 0.000 0.500 162 E N 0.067 120.191 120.200 -0.126 0.000 2.433 162 E HA 0.788 5.137 4.350 -0.002 0.000 0.273 162 E C -1.728 174.738 176.600 -0.224 0.000 0.950 162 E CA -0.766 55.511 56.400 -0.205 0.000 0.796 162 E CB 2.552 32.190 29.700 -0.104 0.000 1.330 162 E HN 0.163 nan 8.360 nan 0.000 0.455 163 L N 1.761 122.810 121.223 -0.290 0.000 2.439 163 L HA 0.441 4.779 4.340 -0.002 0.000 0.270 163 L C -2.419 174.336 176.870 -0.191 0.000 0.972 163 L CA -2.211 52.457 54.840 -0.287 0.000 0.836 163 L CB 2.065 43.783 42.059 -0.568 0.000 1.255 163 L HN 0.277 nan 8.230 nan 0.000 0.404 164 P HA -0.064 nan 4.420 nan 0.000 0.243 164 P C 0.860 178.199 177.300 0.064 0.000 1.134 164 P CA 0.302 63.398 63.100 -0.006 0.000 1.109 164 P CB 0.645 32.352 31.700 0.011 0.000 1.140 165 A N 4.548 127.382 122.820 0.024 0.000 1.913 165 A HA -0.260 4.059 4.320 -0.002 0.000 0.236 165 A C 1.839 179.516 177.584 0.155 0.000 1.760 165 A CA 2.361 54.450 52.037 0.086 0.000 0.740 165 A CB -1.670 17.336 19.000 0.010 0.000 0.847 165 A HN 0.528 nan 8.150 nan 0.000 0.508 166 G N -1.737 107.100 108.800 0.062 0.000 4.178 166 G HA2 0.412 4.370 3.960 -0.002 0.000 0.287 166 G HA3 0.412 4.370 3.960 -0.002 0.000 0.287 166 G C 0.644 175.546 174.900 0.003 0.000 1.293 166 G CA 0.408 45.518 45.100 0.016 0.000 1.393 166 G HN 0.529 nan 8.290 nan 0.000 0.623 167 L N 0.273 121.513 121.223 0.029 0.000 2.068 167 L HA 0.241 4.580 4.340 -0.002 0.000 0.204 167 L C 2.052 178.879 176.870 -0.073 0.000 1.076 167 L CA 1.621 56.471 54.840 0.016 0.000 0.753 167 L CB -0.291 41.859 42.059 0.152 0.000 0.910 167 L HN 0.273 nan 8.230 nan 0.000 0.439 168 L N 0.388 121.471 121.223 -0.233 0.000 2.627 168 L HA 0.104 4.442 4.340 -0.002 0.000 0.232 168 L C 0.074 176.958 176.870 0.023 0.000 1.150 168 L CA -0.393 54.333 54.840 -0.190 0.000 0.917 168 L CB -1.151 40.610 42.059 -0.497 0.000 1.104 168 L HN 0.221 nan 8.230 nan 0.000 0.445 169 N N 1.611 120.309 118.700 -0.005 0.000 2.411 169 N HA 0.157 4.896 4.740 -0.002 0.000 0.265 169 N C 1.269 176.799 175.510 0.034 0.000 1.266 169 N CA 1.261 54.335 53.050 0.040 0.000 0.889 169 N CB 0.732 39.224 38.487 0.007 0.000 1.069 169 N HN 0.348 nan 8.380 nan 0.000 0.476 170 G N 1.441 110.251 108.800 0.017 0.000 2.179 170 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.260 170 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.260 170 G C -0.043 174.837 174.900 -0.033 0.000 0.977 170 G CA -0.200 44.886 45.100 -0.025 0.000 0.641 170 G HN 0.490 nan 8.290 nan 0.000 0.533 171 L N 0.785 122.014 121.223 0.009 0.000 2.315 171 L HA 0.396 4.735 4.340 -0.002 0.000 0.283 171 L C 1.044 177.880 176.870 -0.056 0.000 1.089 171 L CA -0.113 54.740 54.840 0.022 0.000 0.833 171 L CB 0.838 42.959 42.059 0.103 0.000 1.170 171 L HN 0.240 nan 8.230 nan 0.000 0.442 172 E N 2.013 122.185 120.200 -0.047 0.000 2.548 172 E HA 0.098 4.447 4.350 -0.002 0.000 0.206 172 E C -0.196 176.402 176.600 -0.002 0.000 1.005 172 E CA 0.015 56.377 56.400 -0.064 0.000 0.951 172 E CB 0.502 30.163 29.700 -0.065 0.000 1.035 172 E HN 0.623 nan 8.360 nan 0.000 0.470 173 N N 0.351 119.070 118.700 0.031 0.000 2.142 173 N HA 0.087 4.826 4.740 -0.002 0.000 0.233 173 N C -0.779 174.774 175.510 0.073 0.000 1.335 173 N CA -0.236 52.841 53.050 0.046 0.000 0.837 173 N CB 0.718 39.222 38.487 0.029 0.000 1.238 173 N HN -0.004 nan 8.380 nan 0.000 0.501 174 L N 2.248 123.533 121.223 0.105 0.000 2.485 174 L HA 0.129 4.468 4.340 -0.002 0.000 0.279 174 L C 0.675 177.638 176.870 0.155 0.000 1.124 174 L CA 0.413 55.327 54.840 0.124 0.000 0.888 174 L CB 0.316 42.467 42.059 0.154 0.000 1.217 174 L HN 0.234 nan 8.230 nan 0.000 0.464 175 D N 0.184 120.672 120.400 0.148 0.000 2.388 175 D HA 0.062 4.701 4.640 -0.002 0.000 0.208 175 D C -0.095 176.367 176.300 0.270 0.000 1.035 175 D CA 0.142 54.263 54.000 0.202 0.000 0.875 175 D CB 0.308 41.217 40.800 0.181 0.000 0.984 175 D HN 0.384 nan 8.370 nan 0.000 0.508 176 T N 0.607 115.285 114.554 0.206 0.000 2.937 176 T HA 0.488 4.836 4.350 -0.002 0.000 0.297 176 T C -1.552 173.284 174.700 0.226 0.000 0.991 176 T CA -0.674 61.571 62.100 0.242 0.000 0.990 176 T CB 1.810 70.760 68.868 0.137 0.000 0.991 176 T HN 0.088 nan 8.240 nan 0.000 0.440 177 L N 4.642 126.058 121.223 0.322 0.000 2.376 177 L HA 0.681 5.020 4.340 -0.002 0.000 0.275 177 L C -1.683 175.417 176.870 0.384 0.000 0.987 177 L CA -0.660 54.346 54.840 0.277 0.000 0.828 177 L CB 1.064 43.288 42.059 0.275 0.000 1.249 177 L HN 0.605 nan 8.230 nan 0.000 0.409 178 L N 6.878 128.237 121.223 0.226 0.000 2.301 178 L HA 0.435 4.774 4.340 -0.002 0.000 0.278 178 L C 0.137 177.069 176.870 0.104 0.000 1.022 178 L CA 0.029 54.965 54.840 0.161 0.000 0.854 178 L CB 1.076 43.081 42.059 -0.090 0.000 1.226 178 L HN 0.663 nan 8.230 nan 0.000 0.429 179 L N 2.841 124.171 121.223 0.178 0.000 3.229 179 L HA 0.181 4.520 4.340 -0.002 0.000 0.286 179 L C 0.407 177.328 176.870 0.084 0.000 1.239 179 L CA -0.291 54.615 54.840 0.110 0.000 1.035 179 L CB 0.295 42.445 42.059 0.152 0.000 1.408 179 L HN 0.608 nan 8.230 nan 0.000 0.593 180 Q N 1.386 121.211 119.800 0.043 0.000 2.327 180 Q HA 0.077 4.415 4.340 -0.002 0.000 0.254 180 Q C -0.524 175.439 176.000 -0.061 0.000 0.952 180 Q CA 0.386 56.117 55.803 -0.120 0.000 0.884 180 Q CB 1.154 29.559 28.738 -0.554 0.000 1.224 180 Q HN 0.134 nan 8.270 nan 0.000 0.422 181 E N 1.685 121.872 120.200 -0.022 0.000 2.987 181 E HA -0.129 4.220 4.350 -0.002 0.000 0.173 181 E C -1.085 175.500 176.600 -0.024 0.000 1.485 181 E CA 0.378 56.797 56.400 0.031 0.000 0.733 181 E CB -1.366 28.394 29.700 0.100 0.000 1.105 181 E HN 0.851 nan 8.360 nan 0.000 0.390 182 N N -0.827 117.825 118.700 -0.080 0.000 3.506 182 N HA 0.371 5.110 4.740 -0.002 0.000 0.331 182 N C -0.627 174.784 175.510 -0.165 0.000 1.631 182 N CA -0.570 52.412 53.050 -0.113 0.000 0.786 182 N CB 0.940 39.349 38.487 -0.130 0.000 2.023 182 N HN -0.016 nan 8.380 nan 0.000 0.621 183 S N 0.673 116.271 115.700 -0.171 0.000 2.384 183 S HA 0.450 4.918 4.470 -0.002 0.000 0.227 183 S C -0.202 174.284 174.600 -0.190 0.000 1.257 183 S CA -0.420 57.681 58.200 -0.166 0.000 1.249 183 S CB -0.189 62.957 63.200 -0.091 0.000 1.018 183 S HN 0.222 nan 8.310 nan 0.000 0.478 184 L N 1.909 122.897 121.223 -0.390 0.000 2.325 184 L HA 0.459 4.798 4.340 -0.002 0.000 0.279 184 L C 0.707 177.269 176.870 -0.514 0.000 1.054 184 L CA -0.755 53.800 54.840 -0.475 0.000 0.804 184 L CB 0.703 42.398 42.059 -0.608 0.000 1.200 184 L HN 0.581 nan 8.230 nan 0.000 0.436 185 Y N -0.596 119.543 120.300 -0.267 0.000 2.432 185 Y HA 0.465 5.013 4.550 -0.002 0.000 0.252 185 Y C 0.386 176.355 175.900 0.115 0.000 1.097 185 Y CA -0.480 57.559 58.100 -0.101 0.000 1.250 185 Y CB 0.877 39.285 38.460 -0.087 0.000 1.245 185 Y HN 0.513 nan 8.280 nan 0.000 0.522 186 T N 0.641 114.992 114.554 -0.338 0.000 3.003 186 T HA 0.459 4.808 4.350 -0.002 0.000 0.354 186 T C -1.902 172.575 174.700 -0.371 0.000 1.651 186 T CA -0.522 61.453 62.100 -0.208 0.000 1.103 186 T CB 1.036 69.809 68.868 -0.158 0.000 1.450 186 T HN 0.041 nan 8.240 nan 0.000 0.484 187 I N 4.310 124.662 120.570 -0.364 0.000 2.498 187 I HA 0.497 4.666 4.170 -0.002 0.000 0.301 187 I C -2.096 173.915 176.117 -0.177 0.000 0.984 187 I CA -2.230 58.796 61.300 -0.456 0.000 1.204 187 I CB 1.608 39.279 38.000 -0.549 0.000 1.362 187 I HN 0.427 nan 8.210 nan 0.000 0.471 188 P HA 0.126 nan 4.420 nan 0.000 0.276 188 P C -0.965 176.318 177.300 -0.028 0.000 1.230 188 P CA -0.604 62.442 63.100 -0.090 0.000 0.776 188 P CB 0.417 32.054 31.700 -0.105 0.000 0.888 189 K N 2.783 123.107 120.400 -0.126 0.000 2.504 189 K HA 0.168 4.486 4.320 -0.002 0.000 0.278 189 K C 1.160 177.369 176.600 -0.651 0.000 1.025 189 K CA 1.467 57.494 56.287 -0.433 0.000 1.093 189 K CB -1.016 31.356 32.500 -0.213 0.000 0.873 189 K HN 0.722 nan 8.250 nan 0.000 0.483 190 G N 4.354 112.241 108.800 -1.521 0.000 2.305 190 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.287 190 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.287 190 G C 0.309 175.128 174.900 -0.135 0.000 1.036 190 G CA 0.454 45.160 45.100 -0.657 0.000 0.887 190 G HN 0.719 nan 8.290 nan 0.000 0.505 191 F N -0.505 119.373 119.950 -0.121 0.000 2.456 191 F HA 0.365 4.890 4.527 -0.003 0.000 0.298 191 F C 1.831 177.468 175.800 -0.272 0.000 1.104 191 F CA 0.858 58.760 58.000 -0.163 0.000 1.435 191 F CB -0.001 38.841 39.000 -0.262 0.000 1.078 191 F HN 0.175 nan 8.300 nan 0.000 0.546 192 F N 0.577 120.470 119.950 -0.096 0.000 2.754 192 F HA 0.354 4.880 4.527 -0.002 0.000 0.297 192 F C 1.666 177.261 175.800 -0.341 0.000 1.122 192 F CA 0.569 58.340 58.000 -0.381 0.000 1.400 192 F CB -0.432 38.443 39.000 -0.209 0.000 1.117 192 F HN 0.161 nan 8.300 nan 0.000 0.587 193 G N 0.697 109.583 108.800 0.143 0.000 2.645 193 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.246 193 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.246 193 G C 0.613 175.792 174.900 0.465 0.000 1.322 193 G CA 0.025 45.352 45.100 0.379 0.000 0.898 193 G HN 0.504 nan 8.290 nan 0.000 0.573 194 S N -0.404 115.552 115.700 0.427 0.000 2.574 194 S HA 0.417 4.886 4.470 -0.002 0.000 0.242 194 S C 0.951 175.710 174.600 0.265 0.000 0.982 194 S CA 0.646 59.008 58.200 0.271 0.000 0.977 194 S CB 0.019 63.305 63.200 0.143 0.000 0.814 194 S HN 0.871 nan 8.310 nan 0.000 0.464 195 H N 1.871 121.021 119.070 0.134 0.000 1.754 195 H HA 0.440 4.995 4.556 -0.002 0.000 0.342 195 H C 0.180 175.575 175.328 0.113 0.000 2.259 195 H CA -0.094 56.025 56.048 0.118 0.000 1.286 195 H CB -0.040 29.810 29.762 0.146 0.000 1.565 195 H HN 0.358 nan 8.280 nan 0.000 0.415 196 L N 0.468 121.860 121.223 0.281 0.000 2.588 196 L HA 0.157 4.496 4.340 -0.002 0.000 0.256 196 L C -1.598 175.367 176.870 0.158 0.000 1.083 196 L CA -0.579 54.349 54.840 0.148 0.000 0.909 196 L CB 0.451 42.555 42.059 0.076 0.000 1.121 196 L HN 0.244 nan 8.230 nan 0.000 0.470 197 L N 6.967 128.307 121.223 0.195 0.000 2.385 197 L HA 0.418 4.757 4.340 -0.002 0.000 0.285 197 L C -1.659 175.279 176.870 0.114 0.000 1.125 197 L CA -1.528 53.445 54.840 0.222 0.000 0.890 197 L CB 0.677 42.958 42.059 0.369 0.000 1.251 197 L HN 0.307 nan 8.230 nan 0.000 0.445 198 P HA -0.139 nan 4.420 nan 0.000 0.215 198 P C -0.639 176.481 177.300 -0.300 0.000 1.157 198 P CA 1.547 64.588 63.100 -0.097 0.000 0.874 198 P CB 0.143 31.870 31.700 0.045 0.000 0.790 199 F N -1.302 118.646 119.950 -0.005 0.000 2.529 199 F HA 0.665 5.191 4.527 -0.002 0.000 0.320 199 F C -0.157 175.687 175.800 0.073 0.000 1.118 199 F CA -1.096 56.830 58.000 -0.124 0.000 0.915 199 F CB 1.712 40.541 39.000 -0.284 0.000 1.161 199 F HN -0.239 nan 8.300 nan 0.000 0.445 200 A N 3.168 126.113 122.820 0.209 0.000 2.437 200 A HA 0.781 5.100 4.320 -0.002 0.000 0.293 200 A C -1.874 175.819 177.584 0.183 0.000 1.038 200 A CA -0.508 51.730 52.037 0.335 0.000 0.708 200 A CB 0.518 19.820 19.000 0.504 0.000 1.251 200 A HN 0.518 nan 8.150 nan 0.000 0.409 201 F N 2.490 122.666 119.950 0.377 0.000 2.361 201 F HA 0.505 5.031 4.527 -0.002 0.000 0.364 201 F C 0.671 176.628 175.800 0.261 0.000 1.117 201 F CA -0.444 57.757 58.000 0.335 0.000 1.071 201 F CB 1.522 40.687 39.000 0.274 0.000 1.188 201 F HN 0.454 nan 8.300 nan 0.000 0.464 202 L N 2.595 124.085 121.223 0.447 0.000 3.135 202 L HA 0.189 4.527 4.340 -0.002 0.000 0.279 202 L C 0.074 177.291 176.870 0.579 0.000 1.200 202 L CA -0.533 54.616 54.840 0.515 0.000 1.016 202 L CB -0.425 41.980 42.059 0.577 0.000 1.391 202 L HN 0.613 nan 8.230 nan 0.000 0.588 203 H N -0.804 118.574 119.070 0.513 0.000 2.603 203 H HA 0.564 5.119 4.556 -0.002 0.000 0.370 203 H C 1.084 176.605 175.328 0.322 0.000 1.225 203 H CA -0.168 56.140 56.048 0.434 0.000 1.410 203 H CB 0.739 30.711 29.762 0.350 0.000 1.495 203 H HN 0.114 nan 8.280 nan 0.000 0.602 204 G N 0.821 109.878 108.800 0.428 0.000 2.137 204 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.237 204 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.237 204 G C -0.461 174.457 174.900 0.029 0.000 1.002 204 G CA 0.033 45.281 45.100 0.246 0.000 0.702 204 G HN 0.849 nan 8.290 nan 0.000 0.515 205 N N 0.465 119.121 118.700 -0.073 0.000 2.269 205 N HA 0.465 5.204 4.740 -0.002 0.000 0.304 205 N C -2.924 172.160 175.510 -0.710 0.000 1.072 205 N CA -1.377 51.356 53.050 -0.529 0.000 0.802 205 N CB 2.960 40.828 38.487 -1.033 0.000 1.348 205 N HN -0.010 nan 8.380 nan 0.000 0.484 206 P HA 0.163 nan 4.420 nan 0.000 0.238 206 P C -0.867 176.233 177.300 -0.334 0.000 1.794 206 P CA -0.279 62.621 63.100 -0.334 0.000 1.088 206 P CB -0.674 30.913 31.700 -0.188 0.000 1.923 207 W N 2.959 124.294 121.300 0.059 0.000 2.202 207 W HA 0.277 4.935 4.660 -0.003 0.000 0.332 207 W C 0.522 177.072 176.519 0.051 0.000 1.263 207 W CA -0.812 56.565 57.345 0.053 0.000 1.223 207 W CB 0.429 29.943 29.460 0.091 0.000 1.128 207 W HN 0.149 nan 8.180 nan 0.000 0.573 208 L N 4.605 126.000 121.223 0.286 0.000 2.283 208 L HA 0.393 4.732 4.340 -0.002 0.000 0.281 208 L C -0.762 176.133 176.870 0.042 0.000 1.033 208 L CA -1.071 53.858 54.840 0.149 0.000 0.848 208 L CB 0.057 42.215 42.059 0.165 0.000 1.226 208 L HN 0.488 nan 8.230 nan 0.000 0.429 209 c N 5.907 124.448 118.600 -0.098 0.000 2.423 209 c HA 0.297 4.865 4.570 -0.002 0.000 0.378 209 c C 1.029 174.693 174.090 -0.710 0.000 1.068 209 c CA -0.387 55.602 56.329 -0.566 0.000 1.371 209 c CB -2.272 39.792 42.510 -0.744 0.000 1.856 209 c HN 0.974 nan 8.230 nan 0.000 0.523 210 N N 0.717 119.211 118.700 -0.343 0.000 2.014 210 N HA 0.243 4.982 4.740 -0.002 0.000 0.135 210 N C 0.546 176.141 175.510 0.142 0.000 1.468 210 N CA 0.003 53.033 53.050 -0.032 0.000 1.088 210 N CB -0.071 38.444 38.487 0.046 0.000 1.197 210 N HN 0.324 nan 8.380 nan 0.000 0.312 211 c N -1.041 117.650 118.600 0.152 0.000 3.230 211 c HA 0.421 4.989 4.570 -0.002 0.000 0.300 211 c C 1.280 175.468 174.090 0.163 0.000 1.292 211 c CA -0.141 56.303 56.329 0.191 0.000 1.707 211 c CB -0.661 41.940 42.510 0.151 0.000 2.181 211 c HN 0.603 nan 8.230 nan 0.000 0.655 212 E N 0.911 121.192 120.200 0.134 0.000 2.447 212 E HA 0.169 4.518 4.350 -0.002 0.000 0.195 212 E C 1.353 178.048 176.600 0.158 0.000 1.028 212 E CA 0.172 56.653 56.400 0.134 0.000 0.876 212 E CB -0.020 29.747 29.700 0.111 0.000 0.885 212 E HN 0.583 nan 8.360 nan 0.000 0.500 213 I N 0.702 121.360 120.570 0.148 0.000 3.749 213 I HA 0.003 4.172 4.170 -0.002 0.000 0.314 213 I C 0.323 176.585 176.117 0.241 0.000 1.278 213 I CA 0.186 61.591 61.300 0.174 0.000 1.158 213 I CB 0.256 38.306 38.000 0.084 0.000 1.018 213 I HN 0.100 nan 8.210 nan 0.000 0.435 214 L N -0.204 121.172 121.223 0.255 0.000 2.249 214 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 214 L C 2.057 179.077 176.870 0.250 0.000 1.090 214 L CA 1.103 56.093 54.840 0.250 0.000 0.802 214 L CB -0.846 41.350 42.059 0.228 0.000 0.947 214 L HN 0.344 nan 8.230 nan 0.000 0.453 215 Y N -0.703 119.717 120.300 0.199 0.000 2.274 215 Y HA -0.296 4.253 4.550 -0.002 0.000 0.290 215 Y C 2.226 178.309 175.900 0.306 0.000 1.145 215 Y CA 1.321 59.553 58.100 0.219 0.000 1.203 215 Y CB -0.370 38.207 38.460 0.196 0.000 0.984 215 Y HN 0.184 nan 8.280 nan 0.000 0.533 216 F N 0.795 120.684 119.950 -0.101 0.000 2.512 216 F HA 0.116 4.642 4.527 -0.002 0.000 0.296 216 F C 2.488 178.259 175.800 -0.049 0.000 1.110 216 F CA 0.944 58.838 58.000 -0.177 0.000 1.446 216 F CB -0.443 38.466 39.000 -0.152 0.000 1.092 216 F HN -0.009 nan 8.300 nan 0.000 0.554 217 R N 0.031 120.549 120.500 0.031 0.000 2.062 217 R HA -0.149 4.190 4.340 -0.002 0.000 0.229 217 R C 2.421 178.697 176.300 -0.039 0.000 1.128 217 R CA 1.310 57.412 56.100 0.004 0.000 0.960 217 R CB -0.255 30.130 30.300 0.143 0.000 0.855 217 R HN 0.110 nan 8.270 nan 0.000 0.432 218 R N 0.307 120.809 120.500 0.003 0.000 2.082 218 R HA -0.208 4.131 4.340 -0.002 0.000 0.234 218 R C 1.845 178.096 176.300 -0.082 0.000 1.136 218 R CA 2.381 58.474 56.100 -0.013 0.000 0.935 218 R CB -1.449 28.882 30.300 0.052 0.000 0.842 218 R HN 0.454 nan 8.270 nan 0.000 0.430 219 W N 0.745 121.844 121.300 -0.335 0.000 2.290 219 W HA -0.251 4.408 4.660 -0.002 0.000 0.311 219 W C 1.713 177.947 176.519 -0.475 0.000 1.238 219 W CA 2.214 59.297 57.345 -0.436 0.000 1.255 219 W CB -0.341 28.749 29.460 -0.616 0.000 1.145 219 W HN 0.201 nan 8.180 nan 0.000 0.506 220 L N -0.011 121.078 121.223 -0.223 0.000 2.131 220 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 220 L C 2.402 179.034 176.870 -0.397 0.000 1.092 220 L CA 1.587 56.215 54.840 -0.353 0.000 0.759 220 L CB -0.688 41.153 42.059 -0.363 0.000 0.903 220 L HN 0.196 nan 8.230 nan 0.000 0.435 221 Q N -1.138 118.485 119.800 -0.296 0.000 2.354 221 Q HA -0.088 4.250 4.340 -0.002 0.000 0.203 221 Q C 1.224 177.033 176.000 -0.318 0.000 0.933 221 Q CA 0.613 56.251 55.803 -0.276 0.000 0.901 221 Q CB 0.172 28.828 28.738 -0.137 0.000 1.007 221 Q HN 0.381 nan 8.270 nan 0.000 0.495 222 D N 0.690 120.865 120.400 -0.375 0.000 2.289 222 D HA -0.001 4.637 4.640 -0.002 0.000 0.207 222 D C 0.554 176.531 176.300 -0.538 0.000 0.966 222 D CA 0.696 54.461 54.000 -0.392 0.000 0.868 222 D CB 0.204 40.797 40.800 -0.346 0.000 0.943 222 D HN 0.227 nan 8.370 nan 0.000 0.514 223 N N 0.079 118.312 118.700 -0.777 0.000 2.451 223 N HA 0.186 4.924 4.740 -0.002 0.000 0.271 223 N C 0.872 175.981 175.510 -0.667 0.000 1.410 223 N CA -0.038 52.519 53.050 -0.822 0.000 0.884 223 N CB 1.418 39.089 38.487 -1.359 0.000 1.332 223 N HN -0.073 nan 8.380 nan 0.000 0.498 224 A N 1.627 124.130 122.820 -0.529 0.000 2.084 224 A HA -0.222 4.096 4.320 -0.002 0.000 0.221 224 A C 1.878 179.227 177.584 -0.393 0.000 1.161 224 A CA 1.430 53.194 52.037 -0.455 0.000 0.653 224 A CB -0.374 18.355 19.000 -0.451 0.000 0.802 224 A HN 0.555 nan 8.150 nan 0.000 0.457 225 E N -1.225 118.755 120.200 -0.366 0.000 2.437 225 E HA 0.066 4.415 4.350 -0.002 0.000 0.189 225 E C 0.326 176.741 176.600 -0.309 0.000 1.054 225 E CA 0.169 56.372 56.400 -0.328 0.000 0.874 225 E CB -0.039 29.508 29.700 -0.255 0.000 1.011 225 E HN 0.463 nan 8.360 nan 0.000 0.474 226 N N 0.365 118.880 118.700 -0.309 0.000 2.181 226 N HA 0.083 4.822 4.740 -0.002 0.000 0.207 226 N C -0.549 174.956 175.510 -0.009 0.000 1.182 226 N CA -0.000 52.963 53.050 -0.145 0.000 0.893 226 N CB 1.482 39.827 38.487 -0.235 0.000 1.032 226 N HN -0.008 nan 8.380 nan 0.000 0.513 227 V N 2.735 122.545 119.914 -0.173 0.000 2.389 227 V HA 0.177 4.296 4.120 -0.002 0.000 0.264 227 V C -0.568 175.419 176.094 -0.179 0.000 1.049 227 V CA -0.124 62.141 62.300 -0.059 0.000 0.932 227 V CB -0.558 31.219 31.823 -0.078 0.000 1.011 227 V HN 0.059 nan 8.190 nan 0.000 0.475 228 Y N 3.074 123.234 120.300 -0.232 0.000 2.528 228 Y HA 0.658 5.207 4.550 -0.002 0.000 0.335 228 Y C 0.146 176.084 175.900 0.063 0.000 1.093 228 Y CA -0.932 57.021 58.100 -0.245 0.000 1.134 228 Y CB 2.066 40.194 38.460 -0.553 0.000 1.253 228 Y HN 0.283 nan 8.280 nan 0.000 0.478 229 V N 2.280 122.497 119.914 0.505 0.000 2.409 229 V HA 0.152 4.271 4.120 -0.002 0.000 0.291 229 V C -0.842 175.746 176.094 0.823 0.000 1.020 229 V CA -1.105 61.600 62.300 0.674 0.000 0.848 229 V CB 1.282 33.222 31.823 0.195 0.000 0.990 229 V HN 0.752 nan 8.190 nan 0.000 0.430 230 W N 6.889 128.727 121.300 0.896 0.000 2.315 230 W HA 0.594 5.253 4.660 -0.001 0.000 0.316 230 W C -0.598 176.082 176.519 0.268 0.000 1.211 230 W CA -0.558 57.048 57.345 0.435 0.000 1.201 230 W CB 1.188 30.676 29.460 0.048 0.000 1.184 230 W HN 0.531 nan 8.180 nan 0.000 0.544 231 K N 5.890 125.623 120.400 -1.112 0.000 2.616 231 K HA 0.081 4.399 4.320 -0.002 0.000 0.255 231 K C -0.935 175.173 176.600 -0.820 0.000 0.995 231 K CA -0.336 55.510 56.287 -0.735 0.000 0.860 231 K CB 1.706 34.022 32.500 -0.307 0.000 1.264 231 K HN 0.580 nan 8.250 nan 0.000 0.451 232 Q N 0.804 120.308 119.800 -0.493 0.000 2.316 232 Q HA 0.562 4.901 4.340 -0.002 0.000 0.215 232 Q C 0.229 176.147 176.000 -0.135 0.000 1.020 232 Q CA 0.278 55.947 55.803 -0.224 0.000 0.970 232 Q CB 1.432 30.200 28.738 0.049 0.000 1.187 232 Q HN 0.911 nan 8.270 nan 0.000 0.546 233 G N -0.664 108.091 108.800 -0.075 0.000 5.153 233 G HA2 0.187 4.145 3.960 -0.002 0.000 0.213 233 G HA3 0.187 4.145 3.960 -0.002 0.000 0.213 233 G C 0.129 175.008 174.900 -0.035 0.000 1.576 233 G CA 0.167 45.234 45.100 -0.056 0.000 0.640 233 G HN 0.489 nan 8.290 nan 0.000 0.237 234 V N -0.397 119.503 119.914 -0.023 0.000 0.473 234 V HA -0.354 3.765 4.120 -0.002 0.000 0.086 234 V C 1.159 177.241 176.094 -0.019 0.000 2.631 234 V CA 3.577 65.865 62.300 -0.021 0.000 3.737 234 V CB -0.510 31.300 31.823 -0.022 0.000 1.058 234 V HN 0.736 nan 8.190 nan 0.000 1.082 235 D N -1.662 118.726 120.400 -0.021 0.000 2.615 235 D HA 0.432 5.071 4.640 -0.002 0.000 0.274 235 D C -0.743 175.545 176.300 -0.020 0.000 1.512 235 D CA 0.818 54.807 54.000 -0.017 0.000 0.803 235 D CB 0.947 41.737 40.800 -0.016 0.000 1.182 235 D HN 0.406 nan 8.370 nan 0.000 0.473 236 V N 1.225 121.118 119.914 -0.033 0.000 2.653 236 V HA 0.351 4.470 4.120 -0.002 0.000 0.298 236 V C -0.585 175.449 176.094 -0.099 0.000 1.097 236 V CA -0.918 61.352 62.300 -0.050 0.000 0.908 236 V CB 2.104 33.895 31.823 -0.054 0.000 1.024 236 V HN -0.083 nan 8.190 nan 0.000 0.435 237 K N 3.235 123.578 120.400 -0.095 0.000 2.265 237 K HA 0.872 5.191 4.320 -0.002 0.000 0.267 237 K C -0.261 176.202 176.600 -0.228 0.000 0.994 237 K CA -0.274 55.877 56.287 -0.226 0.000 0.860 237 K CB 2.358 34.866 32.500 0.014 0.000 1.099 237 K HN 0.852 nan 8.250 nan 0.000 0.448 238 A N 3.561 126.143 122.820 -0.397 0.000 2.430 238 A HA 0.833 5.152 4.320 -0.002 0.000 0.300 238 A C -1.017 176.540 177.584 -0.044 0.000 1.124 238 A CA -0.869 51.077 52.037 -0.152 0.000 0.766 238 A CB 1.254 20.197 19.000 -0.094 0.000 1.328 238 A HN 0.702 nan 8.150 nan 0.000 0.424 239 M N 1.284 121.023 119.600 0.232 0.000 2.183 239 M HA 0.389 4.867 4.480 -0.002 0.000 0.277 239 M C -1.316 175.297 176.300 0.521 0.000 0.995 239 M CA 0.000 55.634 55.300 0.557 0.000 0.969 239 M CB 2.683 35.684 32.600 0.667 0.000 1.659 239 M HN 0.659 nan 8.290 nan 0.000 0.462 240 T N 0.883 115.695 114.554 0.429 0.000 2.881 240 T HA 0.377 4.726 4.350 -0.002 0.000 0.290 240 T C -0.226 174.394 174.700 -0.134 0.000 1.000 240 T CA -0.640 61.559 62.100 0.165 0.000 0.978 240 T CB 1.818 70.729 68.868 0.072 0.000 0.997 240 T HN 0.522 nan 8.240 nan 0.000 0.443 241 S N 3.341 118.741 115.700 -0.499 0.000 2.525 241 S HA 0.285 4.754 4.470 -0.002 0.000 0.285 241 S C 0.464 174.864 174.600 -0.332 0.000 1.283 241 S CA -0.129 57.613 58.200 -0.762 0.000 1.072 241 S CB -0.193 62.589 63.200 -0.697 0.000 0.867 241 S HN 0.699 nan 8.310 nan 0.000 0.492 242 N N 2.672 121.219 118.700 -0.255 0.000 3.153 242 N HA 0.020 4.759 4.740 -0.002 0.000 0.208 242 N C 0.001 175.479 175.510 -0.054 0.000 1.462 242 N CA -0.281 52.702 53.050 -0.111 0.000 0.754 242 N CB 0.258 38.727 38.487 -0.030 0.000 1.558 242 N HN 0.264 nan 8.380 nan 0.000 0.605 243 V N 1.982 121.821 119.914 -0.124 0.000 2.720 243 V HA -0.015 4.104 4.120 -0.002 0.000 0.256 243 V C 1.871 178.016 176.094 0.085 0.000 1.082 243 V CA 2.395 64.636 62.300 -0.100 0.000 1.101 243 V CB -0.471 31.162 31.823 -0.317 0.000 0.693 243 V HN 0.664 nan 8.190 nan 0.000 0.479 244 A N -0.171 122.733 122.820 0.140 0.000 2.209 244 A HA -0.079 4.240 4.320 -0.002 0.000 0.212 244 A C 2.426 180.137 177.584 0.212 0.000 1.158 244 A CA 1.483 53.698 52.037 0.296 0.000 0.742 244 A CB -0.513 18.638 19.000 0.252 0.000 0.790 244 A HN 0.794 nan 8.150 nan 0.000 0.472 245 S N -0.566 115.244 115.700 0.184 0.000 2.371 245 S HA -0.004 4.465 4.470 -0.002 0.000 0.224 245 S C 0.734 175.522 174.600 0.314 0.000 1.029 245 S CA 0.680 59.012 58.200 0.220 0.000 0.978 245 S CB -0.925 62.413 63.200 0.230 0.000 0.833 245 S HN 0.160 nan 8.310 nan 0.000 0.466 246 V N 4.067 124.169 119.914 0.313 0.000 2.450 246 V HA 0.252 4.370 4.120 -0.002 0.000 0.281 246 V C -0.026 176.248 176.094 0.299 0.000 1.019 246 V CA 0.154 62.663 62.300 0.349 0.000 1.062 246 V CB -0.410 31.514 31.823 0.168 0.000 0.979 246 V HN 0.743 nan 8.190 nan 0.000 0.477 247 Q N 4.185 124.260 119.800 0.458 0.000 2.327 247 Q HA 0.418 4.756 4.340 -0.002 0.000 0.265 247 Q C -0.830 175.485 176.000 0.525 0.000 0.993 247 Q CA -0.930 55.100 55.803 0.379 0.000 0.885 247 Q CB 1.004 29.891 28.738 0.247 0.000 1.379 247 Q HN 0.688 nan 8.270 nan 0.000 0.408 248 c N 1.290 120.146 118.600 0.427 0.000 2.651 248 c HA 0.399 4.968 4.570 -0.002 0.000 0.410 248 c C -0.221 173.967 174.090 0.164 0.000 1.372 248 c CA -0.222 56.323 56.329 0.360 0.000 1.707 248 c CB -1.251 41.411 42.510 0.253 0.000 2.501 248 c HN 0.933 nan 8.230 nan 0.000 0.598 249 D N 2.846 123.299 120.400 0.090 0.000 3.360 249 D HA -0.123 4.516 4.640 -0.002 0.000 0.253 249 D C 0.580 176.871 176.300 -0.016 0.000 1.039 249 D CA 0.677 54.668 54.000 -0.014 0.000 0.980 249 D CB -1.224 39.520 40.800 -0.094 0.000 0.986 249 D HN 0.858 nan 8.370 nan 0.000 0.422 250 N N 0.699 119.414 118.700 0.024 0.000 1.369 250 N HA -0.290 4.449 4.740 -0.002 0.000 0.168 250 N C 1.335 176.864 175.510 0.032 0.000 0.404 250 N CA 1.657 54.741 53.050 0.056 0.000 0.794 250 N CB -0.409 38.099 38.487 0.035 0.000 1.629 250 N HN 0.561 nan 8.380 nan 0.000 0.545 251 S N -0.337 115.384 115.700 0.035 0.000 4.114 251 S HA -0.266 4.203 4.470 -0.002 0.000 0.618 251 S C -0.633 173.988 174.600 0.036 0.000 1.937 251 S CA 1.781 59.993 58.200 0.021 0.000 4.228 251 S CB -0.992 62.198 63.200 -0.018 0.000 0.216 251 S HN 0.786 nan 8.310 nan 0.000 0.528 252 D N 0.853 121.261 120.400 0.014 0.000 2.375 252 D HA 0.700 5.339 4.640 -0.002 0.000 0.241 252 D C 0.082 176.388 176.300 0.010 0.000 1.361 252 D CA -0.418 53.602 54.000 0.034 0.000 0.995 252 D CB 1.475 42.296 40.800 0.035 0.000 1.312 252 D HN 0.390 nan 8.370 nan 0.000 0.576 253 K N 1.161 121.568 120.400 0.011 0.000 2.836 253 K HA 0.379 4.697 4.320 -0.002 0.000 0.269 253 K C -0.671 176.102 176.600 0.288 0.000 2.221 253 K CA -0.275 55.991 56.287 -0.035 0.000 1.199 253 K CB 0.695 32.914 32.500 -0.469 0.000 2.572 253 K HN 0.196 nan 8.250 nan 0.000 0.395 254 F N 3.552 123.530 119.950 0.046 0.000 2.347 254 F HA 0.414 4.940 4.527 -0.002 0.000 0.366 254 F C -2.338 173.471 175.800 0.016 0.000 1.107 254 F CA -2.518 55.495 58.000 0.022 0.000 1.058 254 F CB 1.541 40.572 39.000 0.052 0.000 1.236 254 F HN -0.002 nan 8.300 nan 0.000 0.456 255 P HA 0.022 nan 4.420 nan 0.000 0.271 255 P C 0.925 178.211 177.300 -0.023 0.000 1.216 255 P CA -0.009 63.086 63.100 -0.007 0.000 0.771 255 P CB 1.290 32.828 31.700 -0.270 0.000 0.864 256 V N 3.501 123.466 119.914 0.086 0.000 2.282 256 V HA -0.304 3.814 4.120 -0.002 0.000 0.249 256 V C 2.048 178.188 176.094 0.077 0.000 1.057 256 V CA 2.338 64.698 62.300 0.099 0.000 1.032 256 V CB -1.810 30.032 31.823 0.033 0.000 0.645 256 V HN 0.663 nan 8.190 nan 0.000 0.447 257 Y N 0.875 121.167 120.300 -0.014 0.000 2.465 257 Y HA -0.123 4.425 4.550 -0.002 0.000 0.289 257 Y C 2.033 177.941 175.900 0.013 0.000 1.150 257 Y CA 1.200 59.275 58.100 -0.042 0.000 1.293 257 Y CB -0.529 37.870 38.460 -0.102 0.000 0.977 257 Y HN 0.098 nan 8.280 nan 0.000 0.556 258 K N -0.177 119.989 120.400 -0.390 0.000 2.323 258 K HA -0.045 4.273 4.320 -0.002 0.000 0.197 258 K C -0.188 176.368 176.600 -0.073 0.000 1.043 258 K CA -0.111 55.999 56.287 -0.295 0.000 0.997 258 K CB -0.517 31.727 32.500 -0.427 0.000 0.807 258 K HN 0.375 nan 8.250 nan 0.000 0.497 259 Y N 4.092 124.345 120.300 -0.078 0.000 2.847 259 Y HA -0.092 4.456 4.550 -0.002 0.000 0.370 259 Y C -1.622 174.272 175.900 -0.009 0.000 1.335 259 Y CA -1.687 56.406 58.100 -0.012 0.000 1.693 259 Y CB 0.312 38.802 38.460 0.050 0.000 1.209 259 Y HN -0.002 nan 8.280 nan 0.000 0.517 260 P HA -0.118 nan 4.420 nan 0.000 0.216 260 P C 1.085 178.029 177.300 -0.594 0.000 1.150 260 P CA 2.816 65.635 63.100 -0.470 0.000 0.843 260 P CB -0.033 31.459 31.700 -0.347 0.000 0.787 261 G N -1.239 106.825 108.800 -1.225 0.000 2.159 261 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.256 261 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.256 261 G C 0.234 174.999 174.900 -0.226 0.000 0.977 261 G CA 0.181 44.902 45.100 -0.630 0.000 0.652 261 G HN 0.577 nan 8.290 nan 0.000 0.531 262 K N 0.372 120.628 120.400 -0.240 0.000 2.518 262 K HA 0.345 4.664 4.320 -0.002 0.000 0.276 262 K C 1.679 178.271 176.600 -0.012 0.000 0.974 262 K CA 1.305 57.535 56.287 -0.095 0.000 0.986 262 K CB -0.303 32.144 32.500 -0.088 0.000 0.901 262 K HN 1.515 nan 8.250 nan 0.000 0.497 263 G N 2.216 111.020 108.800 0.007 0.000 2.205 263 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.261 263 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.261 263 G C 0.000 174.932 174.900 0.052 0.000 0.980 263 G CA 0.229 45.349 45.100 0.035 0.000 0.632 263 G HN 0.681 nan 8.290 nan 0.000 0.533 264 c N 1.593 120.226 118.600 0.056 0.000 2.366 264 c HA 0.699 5.268 4.570 -0.002 0.000 0.345 264 c C -0.417 173.705 174.090 0.053 0.000 1.209 264 c CA -1.227 55.147 56.329 0.075 0.000 2.050 264 c CB 0.763 43.343 42.510 0.116 0.000 2.359 264 c HN 0.524 nan 8.230 nan 0.000 0.527 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.127 63.100 0.045 0.000 0.800 265 P CB 0.000 31.729 31.700 0.048 0.000 0.726