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 1hge_1_C DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGRSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 0.921 121.321 120.400 0.000 0.000 2.362 2 D HA 0.244 nan 4.640 nan 0.000 0.238 2 D C -1.062 175.238 176.300 0.000 0.000 1.212 2 D CA 0.133 54.133 54.000 0.000 0.000 0.902 2 D CB 0.613 41.413 40.800 0.000 0.000 1.180 2 D HN 0.108 8.478 8.370 0.000 0.000 0.445 3 L N 0.357 121.580 121.223 0.000 0.000 2.569 3 L HA 0.296 nan 4.340 nan 0.000 0.247 3 L C -1.807 175.063 176.870 0.000 0.000 1.135 3 L CA -1.643 53.197 54.840 0.000 0.000 0.812 3 L CB 0.147 42.206 42.059 0.000 0.000 1.431 3 L HN -0.000 8.230 8.230 0.000 0.000 0.499 4 P HA -0.099 nan 4.420 nan 0.000 0.250 4 P C -0.446 176.854 177.300 0.000 0.000 1.161 4 P CA 0.129 63.229 63.100 0.000 0.000 0.863 4 P CB -0.742 30.958 31.700 0.000 0.000 0.827 5 G N 5.230 114.031 108.800 0.000 0.000 2.605 5 G HA2 -0.082 nan 3.960 nan 0.000 0.301 5 G HA3 -0.082 nan 3.960 nan 0.000 0.301 5 G C -0.245 174.655 174.900 0.000 0.000 0.881 5 G CA -0.502 44.598 45.100 0.000 0.000 1.553 5 G HN 0.129 8.419 8.290 0.000 0.000 0.483 6 N N 3.211 121.911 118.700 0.000 0.000 2.037 6 N HA -0.383 nan 4.740 nan 0.000 0.196 6 N C -0.039 175.471 175.510 0.000 0.000 1.034 6 N CA 1.760 54.810 53.050 0.000 0.000 0.861 6 N CB 0.063 38.550 38.487 0.000 0.000 1.039 6 N HN -0.101 8.249 8.380 0.000 0.030 0.427 7 D N -1.822 118.579 120.400 0.000 0.000 2.175 7 D HA 0.072 nan 4.640 nan 0.000 0.248 7 D C -1.252 175.049 176.300 0.000 0.000 1.047 7 D CA -0.333 53.667 54.000 0.000 0.000 0.883 7 D CB 1.510 42.310 40.800 0.000 0.000 1.180 7 D HN -0.227 8.134 8.370 0.000 0.009 0.438 8 N N 1.286 119.986 118.700 0.000 0.000 2.594 8 N HA 0.187 nan 4.740 nan 0.000 0.280 8 N C -0.959 174.552 175.510 0.000 0.000 1.156 8 N CA -0.182 52.868 53.050 0.000 0.000 0.831 8 N CB 1.287 39.774 38.487 0.000 0.000 1.379 8 N HN 0.102 8.482 8.380 0.000 0.000 0.536 9 S N 1.177 116.877 115.700 0.000 0.000 2.798 9 S HA 0.498 nan 4.470 nan 0.000 0.312 9 S C -0.620 173.980 174.600 0.000 0.000 1.122 9 S CA -0.307 57.893 58.200 0.000 0.000 0.949 9 S CB 0.997 64.197 63.200 0.000 0.000 1.235 9 S HN 0.169 8.479 8.310 0.000 0.000 0.552 10 T N -3.638 110.916 114.554 0.000 0.000 2.831 10 T HA 0.843 nan 4.350 nan 0.000 0.287 10 T C -1.562 173.138 174.700 0.000 0.000 1.070 10 T CA -1.032 61.068 62.100 0.000 0.000 1.010 10 T CB 1.959 70.828 68.868 0.000 0.000 1.264 10 T HN 0.571 8.811 8.240 0.000 0.000 0.532 11 A N -0.738 122.082 122.820 0.000 0.000 2.532 11 A HA 0.433 nan 4.320 nan 0.000 0.290 11 A C -1.217 176.367 177.584 0.000 0.000 1.143 11 A CA -0.344 51.693 52.037 0.000 0.000 0.728 11 A CB 1.522 20.522 19.000 0.000 0.000 1.317 11 A HN -0.053 8.097 8.150 0.000 0.000 0.414 12 T N 1.262 115.816 114.554 -0.000 0.000 2.848 12 T HA 0.259 nan 4.350 nan 0.000 0.285 12 T C -1.443 173.257 174.700 -0.000 0.000 0.995 12 T CA 0.391 62.491 62.100 -0.000 0.000 0.970 12 T CB 0.666 69.534 68.868 -0.001 0.000 0.976 12 T HN -0.090 8.149 8.240 -0.000 0.000 0.441 13 L N 4.764 125.987 121.223 0.000 0.000 2.356 13 L HA 0.393 nan 4.340 nan 0.000 0.277 13 L C -1.065 175.806 176.870 0.001 0.000 0.996 13 L CA -0.230 54.611 54.840 0.000 0.000 0.822 13 L CB 1.253 43.313 42.059 0.001 0.000 1.256 13 L HN 0.091 8.322 8.230 0.001 0.000 0.413 14 C N 5.180 124.480 119.300 -0.000 0.000 2.455 14 C HA 0.396 nan 4.460 nan 0.000 0.320 14 C C -0.601 174.390 174.990 0.001 0.000 1.226 14 C CA -1.049 57.969 59.018 -0.000 0.000 1.569 14 C CB 1.217 28.954 27.740 -0.005 0.000 2.200 14 C HN 0.135 8.364 8.230 -0.001 0.000 0.491 15 L N 2.730 123.957 121.223 0.007 0.000 2.343 15 L HA 0.319 nan 4.340 nan 0.000 0.275 15 L C 0.375 177.253 176.870 0.015 0.000 1.056 15 L CA 0.218 55.066 54.840 0.014 0.000 0.804 15 L CB 0.940 43.013 42.059 0.022 0.000 1.203 15 L HN 0.382 8.617 8.230 0.009 0.000 0.440 16 G N 0.066 108.875 108.800 0.015 0.000 2.619 16 G HA2 0.129 nan 3.960 nan 0.000 0.305 16 G HA3 0.129 nan 3.960 nan 0.000 0.305 16 G C -2.153 172.771 174.900 0.039 0.000 1.330 16 G CA -0.154 44.937 45.100 -0.016 0.000 0.789 16 G HN 0.164 8.465 8.290 0.019 0.000 0.487 17 H N -2.530 116.561 119.070 0.034 0.000 2.946 17 H HA 0.426 nan 4.556 nan 0.000 0.365 17 H C -1.275 174.128 175.328 0.125 0.000 1.197 17 H CA -0.851 55.227 56.048 0.049 0.000 1.131 17 H CB 0.920 30.715 29.762 0.056 0.000 1.849 17 H HN 0.426 8.428 8.280 -0.463 0.000 0.555 18 H N 0.553 119.695 119.070 0.120 0.000 2.598 18 H HA 0.136 nan 4.556 nan 0.000 0.371 18 H C -1.637 173.749 175.328 0.097 0.000 1.468 18 H CA -0.690 55.392 56.048 0.056 0.000 1.454 18 H CB 0.667 30.461 29.762 0.054 0.000 1.579 18 H HN 0.368 8.797 8.280 0.249 0.000 0.611 19 A N -2.277 120.528 122.820 -0.025 0.000 2.612 19 A HA 0.277 nan 4.320 nan 0.000 0.293 19 A C -2.227 175.253 177.584 -0.173 0.000 1.075 19 A CA -0.588 51.384 52.037 -0.109 0.000 0.680 19 A CB 2.558 21.544 19.000 -0.024 0.000 1.279 19 A HN -0.018 8.128 8.150 -0.007 0.000 0.411 20 V N -4.467 115.355 119.914 -0.153 0.000 2.960 20 V HA 0.577 nan 4.120 nan 0.000 0.315 20 V C -1.646 174.411 176.094 -0.061 0.000 1.087 20 V CA -3.292 58.940 62.300 -0.112 0.000 0.982 20 V CB 0.716 32.464 31.823 -0.124 0.000 1.039 20 V HN 0.537 9.050 8.190 -0.126 -0.398 0.437 21 P HA -0.016 nan 4.420 nan 0.000 0.218 21 P C -0.801 176.485 177.300 -0.023 0.000 1.152 21 P CA 2.031 65.116 63.100 -0.026 0.000 0.826 21 P CB 0.210 31.898 31.700 -0.020 0.000 0.790 22 N N -0.515 118.170 118.700 -0.025 0.000 2.227 22 N HA -0.103 nan 4.740 nan 0.000 0.203 22 N C 0.150 175.647 175.510 -0.021 0.000 1.037 22 N CA 0.499 53.537 53.050 -0.019 0.000 1.005 22 N CB -0.167 38.310 38.487 -0.016 0.000 1.214 22 N HN 0.039 8.374 8.380 -0.030 0.027 0.527 23 G N -0.647 108.138 108.800 -0.024 0.000 2.692 23 G HA2 -0.337 nan 3.960 nan 0.000 0.686 23 G HA3 -0.337 nan 3.960 nan 0.000 0.686 23 G C -1.641 173.252 174.900 -0.012 0.000 1.243 23 G CA -0.331 44.756 45.100 -0.022 0.000 0.782 23 G HN -0.251 8.024 8.290 -0.024 0.000 0.625 24 T N 2.068 116.617 114.554 -0.008 0.000 2.900 24 T HA 0.267 nan 4.350 nan 0.000 0.295 24 T C -1.078 173.621 174.700 -0.002 0.000 1.044 24 T CA -0.832 61.267 62.100 -0.003 0.000 0.995 24 T CB 2.747 71.615 68.868 0.000 0.000 1.072 24 T HN 0.328 8.563 8.240 -0.008 0.000 0.473 25 L N 4.327 125.549 121.223 -0.001 0.000 2.312 25 L HA 0.751 nan 4.340 nan 0.000 0.281 25 L C -0.952 175.918 176.870 0.000 0.000 1.070 25 L CA -0.471 54.368 54.840 -0.001 0.000 0.805 25 L CB 0.698 42.755 42.059 -0.002 0.000 1.174 25 L HN 0.087 8.317 8.230 -0.001 0.000 0.434 26 V N -3.786 116.128 119.914 0.000 0.000 3.074 26 V HA 0.660 nan 4.120 nan 0.000 0.314 26 V C -1.679 174.415 176.094 -0.001 0.000 1.117 26 V CA -3.751 58.550 62.300 0.001 0.000 1.014 26 V CB 2.866 34.692 31.823 0.004 0.000 1.057 26 V HN 0.751 8.941 8.190 -0.000 0.000 0.438 27 K N 0.539 120.937 120.400 -0.003 0.000 2.090 27 K HA 0.723 nan 4.320 nan 0.000 0.249 27 K C -0.281 176.317 176.600 -0.004 0.000 0.995 27 K CA -0.221 56.063 56.287 -0.006 0.000 0.914 27 K CB 1.513 34.007 32.500 -0.011 0.000 1.057 27 K HN 0.349 8.598 8.250 -0.002 0.000 0.462 28 T N 0.492 115.042 114.554 -0.005 0.000 2.787 28 T HA 0.299 nan 4.350 nan 0.000 0.297 28 T C -0.325 174.372 174.700 -0.005 0.000 1.221 28 T CA -0.747 61.350 62.100 -0.004 0.000 1.006 28 T CB 2.020 70.886 68.868 -0.003 0.000 1.328 28 T HN 0.320 8.556 8.240 -0.007 0.000 0.509 29 I N 1.113 121.681 120.570 -0.004 0.000 2.315 29 I HA -0.077 nan 4.170 nan 0.000 0.248 29 I C 1.419 177.533 176.117 -0.005 0.000 1.117 29 I CA 2.058 63.355 61.300 -0.005 0.000 1.404 29 I CB -0.703 37.295 38.000 -0.004 0.000 1.071 29 I HN 0.266 8.474 8.210 -0.003 0.000 0.419 30 T N -5.632 108.920 114.554 -0.004 0.000 3.022 30 T HA 0.129 nan 4.350 nan 0.000 0.250 30 T C -0.586 174.111 174.700 -0.004 0.000 1.060 30 T CA 0.345 62.443 62.100 -0.004 0.000 1.013 30 T CB 0.363 69.229 68.868 -0.003 0.000 0.982 30 T HN -0.155 8.083 8.240 -0.004 0.000 0.508 31 D N 0.231 120.628 120.400 -0.004 0.000 2.601 31 D HA 0.230 nan 4.640 nan 0.000 0.230 31 D C -1.051 175.246 176.300 -0.005 0.000 1.106 31 D CA -1.047 52.951 54.000 -0.004 0.000 0.873 31 D CB 3.349 44.147 40.800 -0.003 0.000 1.515 31 D HN -0.531 7.836 8.370 -0.005 0.000 0.468 32 D N -1.292 119.104 120.400 -0.006 0.000 2.407 32 D HA -0.055 nan 4.640 nan 0.000 0.208 32 D C -0.585 175.711 176.300 -0.006 0.000 1.083 32 D CA 0.289 54.285 54.000 -0.007 0.000 0.844 32 D CB 1.184 41.978 40.800 -0.009 0.000 0.967 32 D HN 0.164 8.531 8.370 -0.005 0.000 0.506 33 Q N -0.942 118.855 119.800 -0.005 0.000 2.337 33 Q HA 0.182 nan 4.340 nan 0.000 0.260 33 Q C -1.733 174.265 176.000 -0.002 0.000 0.982 33 Q CA -0.737 55.064 55.803 -0.004 0.000 0.734 33 Q CB 2.469 31.205 28.738 -0.003 0.000 1.272 33 Q HN -0.534 7.734 8.270 -0.004 0.000 0.461 34 I N 3.090 123.659 120.570 -0.002 0.000 2.545 34 I HA 0.283 nan 4.170 nan 0.000 0.292 34 I C -2.518 173.599 176.117 -0.000 0.000 1.040 34 I CA -1.763 59.537 61.300 -0.001 0.000 1.068 34 I CB 3.940 41.939 38.000 -0.001 0.000 1.251 34 I HN 0.761 8.970 8.210 -0.002 0.000 0.424 35 E N 7.620 127.820 120.200 0.000 0.000 2.229 35 E HA 0.566 nan 4.350 nan 0.000 0.283 35 E C -1.266 175.334 176.600 -0.000 0.000 1.030 35 E CA -0.494 55.905 56.400 -0.001 0.000 0.836 35 E CB 1.499 31.198 29.700 -0.001 0.000 1.068 35 E HN 0.109 8.469 8.360 0.001 0.000 0.401 36 V N 1.140 121.053 119.914 -0.001 0.000 3.019 36 V HA 0.775 nan 4.120 nan 0.000 0.317 36 V C 0.183 176.273 176.094 -0.007 0.000 1.094 36 V CA -3.009 59.291 62.300 0.001 0.000 1.000 36 V CB 2.332 34.158 31.823 0.006 0.000 1.060 36 V HN 0.718 8.907 8.190 -0.001 0.000 0.443 37 T N 2.996 117.544 114.554 -0.010 0.000 2.699 37 T HA -0.346 nan 4.350 nan 0.000 0.268 37 T C -0.805 173.884 174.700 -0.018 0.000 1.036 37 T CA 4.931 67.007 62.100 -0.040 0.000 1.147 37 T CB 0.096 68.945 68.868 -0.032 0.000 0.862 37 T HN 0.588 8.831 8.240 0.005 0.000 0.446 38 N N -3.442 115.262 118.700 0.007 0.000 2.745 38 N HA 0.072 nan 4.740 nan 0.000 0.256 38 N C -2.502 173.017 175.510 0.015 0.000 1.268 38 N CA -0.395 52.662 53.050 0.012 0.000 0.887 38 N CB 2.812 41.313 38.487 0.024 0.000 1.575 38 N HN -0.539 7.825 8.380 0.014 0.024 0.496 39 A N -0.377 122.451 122.820 0.013 0.000 2.593 39 A HA 0.602 nan 4.320 nan 0.000 0.290 39 A C -2.311 175.283 177.584 0.015 0.000 1.126 39 A CA -1.020 51.026 52.037 0.015 0.000 0.695 39 A CB 3.394 22.402 19.000 0.012 0.000 1.290 39 A HN 0.174 8.331 8.150 0.012 0.000 0.414 40 T N -0.925 113.640 114.554 0.018 0.000 2.912 40 T HA 0.281 nan 4.350 nan 0.000 0.299 40 T C -2.223 172.491 174.700 0.023 0.000 1.052 40 T CA -1.031 61.080 62.100 0.017 0.000 0.996 40 T CB 2.833 71.710 68.868 0.015 0.000 1.070 40 T HN 0.401 8.550 8.240 0.020 0.103 0.465 41 E N 6.050 126.264 120.200 0.023 0.000 2.338 41 E HA 0.331 nan 4.350 nan 0.000 0.272 41 E C -1.019 175.606 176.600 0.042 0.000 1.029 41 E CA -0.234 56.185 56.400 0.031 0.000 0.872 41 E CB 0.534 30.249 29.700 0.026 0.000 1.015 41 E HN 0.299 8.670 8.360 0.019 0.000 0.417 42 L N 4.212 125.479 121.223 0.074 0.000 2.731 42 L HA 0.256 nan 4.340 nan 0.000 0.240 42 L C -1.238 175.722 176.870 0.149 0.000 1.120 42 L CA 0.018 54.922 54.840 0.106 0.000 0.913 42 L CB 1.470 43.643 42.059 0.190 0.000 1.213 42 L HN 0.516 8.792 8.230 0.077 0.000 0.515 43 V N -0.745 119.239 119.914 0.118 0.000 2.347 43 V HA 0.163 nan 4.120 nan 0.000 0.280 43 V C -1.351 174.781 176.094 0.062 0.000 1.021 43 V CA -1.841 60.525 62.300 0.110 0.000 0.847 43 V CB -0.014 31.845 31.823 0.061 0.000 0.990 43 V HN -0.626 7.884 8.190 0.083 -0.270 0.444 44 Q N 8.159 127.996 119.800 0.061 0.000 2.286 44 Q HA 0.033 nan 4.340 nan 0.000 0.267 44 Q C -0.097 175.932 176.000 0.049 0.000 1.028 44 Q CA -0.351 55.480 55.803 0.047 0.000 0.901 44 Q CB 0.664 29.429 28.738 0.046 0.000 1.183 44 Q HN 0.682 8.894 8.270 0.076 0.103 0.392 45 S N 4.805 120.529 115.700 0.040 0.000 2.730 45 S HA 0.150 nan 4.470 nan 0.000 0.244 45 S C -1.101 173.524 174.600 0.042 0.000 1.022 45 S CA -0.619 57.605 58.200 0.041 0.000 1.014 45 S CB 0.561 63.777 63.200 0.028 0.000 0.963 45 S HN 0.285 8.616 8.310 0.035 0.000 0.540 46 S N 0.116 115.840 115.700 0.041 0.000 2.546 46 S HA 0.236 nan 4.470 nan 0.000 0.274 46 S C -1.417 173.207 174.600 0.040 0.000 1.121 46 S CA -0.631 57.591 58.200 0.037 0.000 0.887 46 S CB 2.267 65.484 63.200 0.029 0.000 1.094 46 S HN -0.700 7.635 8.310 0.040 0.000 0.474 47 S N 2.503 118.226 115.700 0.039 0.000 2.681 47 S HA 0.416 nan 4.470 nan 0.000 0.299 47 S C 1.114 175.733 174.600 0.031 0.000 1.113 47 S CA -1.552 56.671 58.200 0.038 0.000 1.013 47 S CB 1.686 64.910 63.200 0.041 0.000 1.076 47 S HN -0.048 8.284 8.310 0.037 0.000 0.534 48 T N -0.118 114.454 114.554 0.030 0.000 2.867 48 T HA 0.009 nan 4.350 nan 0.000 0.268 48 T C 1.415 176.128 174.700 0.023 0.000 1.057 48 T CA 0.520 62.635 62.100 0.025 0.000 1.136 48 T CB 0.389 69.272 68.868 0.025 0.000 0.874 48 T HN 0.288 8.548 8.240 0.034 0.000 0.466 49 G N 2.120 110.935 108.800 0.025 0.000 2.176 49 G HA2 -0.360 nan 3.960 nan 0.000 0.232 49 G HA3 -0.360 nan 3.960 nan 0.000 0.232 49 G C -1.382 173.530 174.900 0.020 0.000 0.986 49 G CA -0.365 44.748 45.100 0.022 0.000 0.643 49 G HN -0.205 8.086 8.290 0.029 0.016 0.522 50 K N -0.421 119.993 120.400 0.022 0.000 2.427 50 K HA 0.322 nan 4.320 nan 0.000 0.252 50 K C -1.190 175.425 176.600 0.026 0.000 0.931 50 K CA -1.480 54.819 56.287 0.020 0.000 0.793 50 K CB 3.323 35.834 32.500 0.017 0.000 1.211 50 K HN -0.355 7.851 8.250 0.025 0.059 0.426 51 I N 4.386 124.970 120.570 0.023 0.000 2.347 51 I HA 0.011 nan 4.170 nan 0.000 0.294 51 I C -0.733 175.405 176.117 0.035 0.000 1.090 51 I CA -0.574 60.746 61.300 0.033 0.000 1.314 51 I CB -0.018 37.994 38.000 0.020 0.000 1.423 51 I HN 0.679 8.793 8.210 0.016 0.106 0.503 52 c N 9.289 127.916 118.600 0.045 0.000 2.642 52 c HA -0.159 nan 4.570 nan 0.000 0.420 52 c C 0.483 174.600 174.090 0.044 0.000 1.349 52 c CA 0.653 57.005 56.329 0.039 0.000 1.821 52 c CB -1.193 41.340 42.510 0.038 0.000 2.637 52 c HN 0.250 8.513 8.230 0.055 0.000 0.605 53 N N 3.275 121.992 118.700 0.029 0.000 2.416 53 N HA -0.231 nan 4.740 nan 0.000 0.215 53 N C -0.825 174.699 175.510 0.024 0.000 1.208 53 N CA -0.220 52.847 53.050 0.029 0.000 0.834 53 N CB 0.044 38.541 38.487 0.016 0.000 1.072 53 N HN 0.702 9.095 8.380 0.021 0.000 0.472 54 N N -1.775 116.934 118.700 0.015 0.000 2.431 54 N HA 0.249 nan 4.740 nan 0.000 0.275 54 N C -2.362 173.106 175.510 -0.069 0.000 1.091 54 N CA -1.405 51.632 53.050 -0.023 0.000 0.922 54 N CB 3.391 41.868 38.487 -0.017 0.000 1.666 54 N HN -0.849 7.443 8.380 0.026 0.104 0.484 55 P HA 0.015 nan 4.420 nan 0.000 0.245 55 P C -0.856 176.302 177.300 -0.237 0.000 1.206 55 P CA 0.820 63.788 63.100 -0.221 0.000 0.781 55 P CB 0.290 31.839 31.700 -0.253 0.000 0.994 56 H N -1.470 117.657 119.070 0.096 0.000 2.505 56 H HA 0.141 nan 4.556 nan 0.000 0.355 56 H C -0.853 174.523 175.328 0.081 0.000 1.179 56 H CA -0.981 55.142 56.048 0.125 0.000 1.343 56 H CB 1.279 31.176 29.762 0.225 0.000 1.501 56 H HN -0.139 8.003 8.280 -0.147 0.050 0.569 57 R N 2.319 122.940 120.500 0.201 0.000 2.248 57 R HA 0.067 nan 4.340 nan 0.000 0.337 57 R C -0.902 175.474 176.300 0.127 0.000 1.106 57 R CA -0.634 55.545 56.100 0.132 0.000 0.959 57 R CB -0.267 30.104 30.300 0.118 0.000 1.075 57 R HN 0.057 8.814 8.270 0.235 -0.346 0.480 58 I N 6.046 126.664 120.570 0.081 0.000 2.416 58 I HA 0.089 nan 4.170 nan 0.000 0.288 58 I C -1.038 175.079 176.117 0.000 0.000 1.051 58 I CA -0.031 61.284 61.300 0.025 0.000 1.375 58 I CB 0.683 38.686 38.000 0.006 0.000 1.407 58 I HN -0.025 8.229 8.210 0.073 0.000 0.516 59 L N 9.881 131.063 121.223 -0.070 0.000 2.294 59 L HA 0.338 nan 4.340 nan 0.000 0.283 59 L C -2.338 174.292 176.870 -0.400 0.000 1.015 59 L CA -1.534 53.211 54.840 -0.158 0.000 0.831 59 L CB 2.927 44.906 42.059 -0.133 0.000 1.217 59 L HN 0.596 8.770 8.230 -0.094 0.000 0.420 60 D N 6.432 126.688 120.400 -0.239 0.000 2.317 60 D HA 0.207 nan 4.640 nan 0.000 0.252 60 D C 0.538 176.664 176.300 -0.290 0.000 1.174 60 D CA -0.618 53.231 54.000 -0.252 0.000 0.866 60 D CB 1.331 42.068 40.800 -0.104 0.000 1.127 60 D HN 0.309 8.607 8.370 -0.120 0.000 0.467 61 G N 4.127 112.619 108.800 -0.513 0.000 2.744 61 G HA2 -0.080 nan 3.960 nan 0.000 0.211 61 G HA3 -0.080 nan 3.960 nan 0.000 0.211 61 G C 0.362 175.244 174.900 -0.030 0.000 1.143 61 G CA 0.005 44.795 45.100 -0.516 0.000 0.788 61 G HN 0.327 8.329 8.290 -0.480 0.000 0.534 62 I N -0.246 120.340 120.570 0.026 0.000 4.906 62 I HA -0.678 nan 4.170 nan 0.000 0.038 62 I C -1.204 174.962 176.117 0.083 0.000 0.635 62 I CA 2.188 63.537 61.300 0.082 0.000 0.216 62 I CB -1.983 36.101 38.000 0.141 0.000 0.325 62 I HN 0.155 8.597 8.210 -0.042 -0.258 0.150 63 D N 0.516 120.991 120.400 0.125 0.000 2.525 63 D HA 0.096 nan 4.640 nan 0.000 0.229 63 D C -0.763 175.532 176.300 -0.009 0.000 1.202 63 D CA -1.344 52.721 54.000 0.109 0.000 0.828 63 D CB -0.776 40.172 40.800 0.247 0.000 1.008 63 D HN -0.078 8.392 8.370 0.166 0.000 0.493 64 c N -0.181 118.382 118.600 -0.062 0.000 2.417 64 c HA 0.532 nan 4.570 nan 0.000 0.324 64 c C -0.176 173.831 174.090 -0.138 0.000 1.240 64 c CA -0.695 55.515 56.329 -0.197 0.000 1.632 64 c CB 1.980 44.310 42.510 -0.301 0.000 2.241 64 c HN -0.074 7.955 8.230 -0.013 0.193 0.499 65 T N 0.163 114.642 114.554 -0.127 0.000 2.816 65 T HA 0.334 nan 4.350 nan 0.000 0.282 65 T C 0.729 175.236 174.700 -0.322 0.000 0.993 65 T CA -1.345 60.682 62.100 -0.122 0.000 0.994 65 T CB 1.496 70.336 68.868 -0.047 0.000 1.025 65 T HN 0.256 8.424 8.240 -0.121 0.000 0.529 66 L N 0.488 121.351 121.223 -0.599 0.000 2.056 66 L HA -0.140 nan 4.340 nan 0.000 0.207 66 L C 1.169 177.672 176.870 -0.612 0.000 1.078 66 L CA 3.297 57.524 54.840 -1.021 0.000 0.749 66 L CB 0.171 41.434 42.059 -1.327 0.000 0.901 66 L HN 0.211 8.470 8.230 -0.503 -0.331 0.433 67 I N -1.611 118.696 120.570 -0.438 0.000 2.226 67 I HA -0.512 nan 4.170 nan 0.000 0.245 67 I C 2.014 177.955 176.117 -0.294 0.000 1.100 67 I CA 2.942 64.015 61.300 -0.378 0.000 1.374 67 I CB -1.506 36.301 38.000 -0.321 0.000 1.057 67 I HN -0.130 7.859 8.210 -0.368 0.000 0.413 68 D N -0.111 120.179 120.400 -0.185 0.000 2.144 68 D HA -0.242 nan 4.640 nan 0.000 0.200 68 D C 2.321 178.514 176.300 -0.178 0.000 0.978 68 D CA 3.649 57.563 54.000 -0.143 0.000 0.833 68 D CB -0.442 40.318 40.800 -0.066 0.000 0.961 68 D HN -0.557 7.735 8.370 -0.131 0.000 0.470 69 A N -0.242 122.429 122.820 -0.249 0.000 1.933 69 A HA -0.213 nan 4.320 nan 0.000 0.218 69 A C 1.582 179.094 177.584 -0.120 0.000 1.175 69 A CA 2.924 54.852 52.037 -0.182 0.000 0.628 69 A CB -0.467 18.326 19.000 -0.346 0.000 0.814 69 A HN -0.342 7.618 8.150 -0.316 0.000 0.444 70 L N -1.997 119.084 121.223 -0.237 0.000 2.005 70 L HA -0.229 nan 4.340 nan 0.000 0.207 70 L C 1.418 178.210 176.870 -0.130 0.000 1.072 70 L CA 2.868 57.554 54.840 -0.255 0.000 0.744 70 L CB 0.043 41.814 42.059 -0.480 0.000 0.895 70 L HN -0.417 7.516 8.230 -0.329 0.099 0.433 71 L N -4.952 116.124 121.223 -0.244 0.000 2.083 71 L HA -0.279 nan 4.340 nan 0.000 0.209 71 L C 0.898 177.727 176.870 -0.067 0.000 1.083 71 L CA 1.888 56.550 54.840 -0.297 0.000 0.752 71 L CB 0.560 42.178 42.059 -0.736 0.000 0.899 71 L HN 0.098 8.143 8.230 -0.307 0.000 0.433 72 G N -5.405 103.403 108.800 0.013 0.000 2.288 72 G HA2 -0.435 nan 3.960 nan 0.000 0.205 72 G HA3 -0.435 nan 3.960 nan 0.000 0.205 72 G C -1.202 173.779 174.900 0.135 0.000 1.071 72 G CA -0.744 44.399 45.100 0.070 0.000 0.788 72 G HN -0.041 8.206 8.290 -0.044 0.016 0.491 73 D N 2.075 122.561 120.400 0.143 0.000 2.533 73 D HA 0.054 nan 4.640 nan 0.000 0.236 73 D C -0.330 175.985 176.300 0.025 0.000 1.137 73 D CA -0.817 53.229 54.000 0.077 0.000 0.867 73 D CB 0.826 41.671 40.800 0.074 0.000 1.170 73 D HN -0.603 7.822 8.370 0.092 0.000 0.474 74 P HA -0.317 nan 4.420 nan 0.000 0.217 74 P C 1.125 178.482 177.300 0.095 0.000 1.158 74 P CA 2.643 65.778 63.100 0.058 0.000 0.887 74 P CB -0.055 31.683 31.700 0.062 0.000 0.792 75 H N -4.512 114.578 119.070 0.034 0.000 2.559 75 H HA -0.003 nan 4.556 nan 0.000 0.273 75 H C 0.670 176.032 175.328 0.055 0.000 1.000 75 H CA 2.210 58.285 56.048 0.044 0.000 1.195 75 H CB -0.803 28.989 29.762 0.051 0.000 1.368 75 H HN -0.169 8.516 8.280 0.261 -0.248 0.592 76 c N 0.347 118.822 118.600 -0.208 0.000 2.881 76 c HA 0.311 nan 4.570 nan 0.000 0.290 76 c C 0.275 174.428 174.090 0.105 0.000 1.362 76 c CA -1.106 55.191 56.329 -0.052 0.000 1.757 76 c CB -0.620 41.816 42.510 -0.123 0.000 2.265 76 c HN 0.125 8.088 8.230 -0.128 0.190 0.600 77 D N 2.321 122.743 120.400 0.038 0.000 2.309 77 D HA -0.158 nan 4.640 nan 0.000 0.212 77 D C 1.527 177.829 176.300 0.003 0.000 0.968 77 D CA 3.347 57.370 54.000 0.039 0.000 0.882 77 D CB -0.317 40.500 40.800 0.027 0.000 0.918 77 D HN 0.194 8.416 8.370 0.023 0.162 0.503 78 V N -1.645 118.216 119.914 -0.088 0.000 2.546 78 V HA -0.295 nan 4.120 nan 0.000 0.254 78 V C 1.566 177.462 176.094 -0.330 0.000 1.076 78 V CA 2.563 64.698 62.300 -0.275 0.000 1.087 78 V CB -0.702 30.799 31.823 -0.537 0.000 0.674 78 V HN -0.279 7.827 8.190 -0.063 0.046 0.470 79 F N -3.545 116.413 119.950 0.013 0.000 2.692 79 F HA 0.149 nan 4.527 nan 0.000 0.303 79 F C -0.053 175.802 175.800 0.092 0.000 1.114 79 F CA -0.282 57.753 58.000 0.059 0.000 1.361 79 F CB -0.568 38.475 39.000 0.071 0.000 1.063 79 F HN -0.376 7.973 8.300 0.165 0.049 0.550 80 Q N -0.039 119.863 119.800 0.169 0.000 2.337 80 Q HA -0.256 nan 4.340 nan 0.000 0.270 80 Q C 0.122 176.220 176.000 0.164 0.000 1.002 80 Q CA 1.404 57.302 55.803 0.157 0.000 0.888 80 Q CB 0.041 28.831 28.738 0.087 0.000 1.222 80 Q HN -0.594 7.666 8.270 0.091 0.065 0.400 81 N N -1.696 117.122 118.700 0.196 0.000 2.778 81 N HA -0.450 nan 4.740 nan 0.000 0.249 81 N C -0.977 174.639 175.510 0.177 0.000 1.069 81 N CA 1.535 54.685 53.050 0.166 0.000 0.831 81 N CB -1.034 37.513 38.487 0.100 0.000 1.142 81 N HN 0.553 9.075 8.380 0.237 0.000 0.573 82 E N -1.611 118.747 120.200 0.264 0.000 2.369 82 E HA 0.140 nan 4.350 nan 0.000 0.255 82 E C -1.083 175.726 176.600 0.349 0.000 1.172 82 E CA -0.764 55.819 56.400 0.305 0.000 0.932 82 E CB 1.858 31.794 29.700 0.392 0.000 1.040 82 E HN -0.512 7.972 8.360 0.306 0.060 0.454 83 T N -4.201 110.543 114.554 0.316 0.000 2.864 83 T HA 0.891 nan 4.350 nan 0.000 0.299 83 T C -1.451 173.422 174.700 0.287 0.000 1.166 83 T CA -1.682 60.475 62.100 0.094 0.000 1.007 83 T CB 2.254 71.082 68.868 -0.068 0.000 1.219 83 T HN -0.158 8.272 8.240 0.316 0.000 0.506 84 W N -2.519 118.825 121.300 0.073 0.000 3.153 84 W HA 0.383 nan 4.660 nan 0.000 0.316 84 W C -1.926 174.615 176.519 0.036 0.000 1.255 84 W CA -0.412 56.967 57.345 0.056 0.000 1.192 84 W CB 1.330 30.841 29.460 0.086 0.000 1.400 84 W HN -0.079 7.681 8.180 -0.701 0.000 0.568 85 D N -0.318 120.193 120.400 0.185 0.000 2.262 85 D HA 0.194 nan 4.640 nan 0.000 0.212 85 D C -0.912 175.421 176.300 0.056 0.000 0.964 85 D CA 2.446 56.521 54.000 0.124 0.000 0.875 85 D CB 2.317 43.234 40.800 0.196 0.000 0.996 85 D HN 0.359 8.746 8.370 0.216 0.113 0.497 86 L N -2.678 118.591 121.223 0.077 0.000 2.482 86 L HA 0.378 nan 4.340 nan 0.000 0.269 86 L C -2.823 174.047 176.870 0.001 0.000 0.967 86 L CA 0.016 54.774 54.840 -0.136 0.000 0.851 86 L CB 3.078 44.830 42.059 -0.512 0.000 1.242 86 L HN -0.405 7.922 8.230 0.160 0.000 0.404 87 F N 8.843 128.610 119.950 -0.305 0.000 2.411 87 F HA 0.461 nan 4.527 nan 0.000 0.355 87 F C -1.859 173.740 175.800 -0.336 0.000 1.117 87 F CA -1.424 56.253 58.000 -0.538 0.000 1.139 87 F CB 1.820 40.165 39.000 -1.092 0.000 1.120 87 F HN 0.246 8.553 8.300 0.012 0.000 0.493 88 V N 9.108 128.842 119.914 -0.300 0.000 2.406 88 V HA 0.157 nan 4.120 nan 0.000 0.272 88 V C -1.284 174.748 176.094 -0.104 0.000 1.043 88 V CA -0.628 61.582 62.300 -0.150 0.000 0.915 88 V CB -0.195 31.535 31.823 -0.155 0.000 0.988 88 V HN 0.783 8.637 8.190 -0.561 0.000 0.466 89 E N 8.108 128.322 120.200 0.023 0.000 2.197 89 E HA 0.325 nan 4.350 nan 0.000 0.281 89 E C -1.340 175.260 176.600 0.000 0.000 0.995 89 E CA -0.976 55.450 56.400 0.044 0.000 0.808 89 E CB 2.359 32.084 29.700 0.041 0.000 1.093 89 E HN 0.631 9.003 8.360 0.020 0.000 0.394 90 R N 2.557 123.057 120.500 0.000 0.000 2.573 90 R HA 0.332 nan 4.340 nan 0.000 0.272 90 R C 1.740 178.053 176.300 0.022 0.000 1.009 90 R CA -2.480 53.624 56.100 0.007 0.000 1.059 90 R CB 1.048 31.357 30.300 0.015 0.000 1.112 90 R HN 0.551 8.823 8.270 0.003 0.000 0.517 91 S N 3.289 119.002 115.700 0.022 0.000 2.447 91 S HA -0.169 nan 4.470 nan 0.000 0.233 91 S C 0.740 175.369 174.600 0.047 0.000 1.006 91 S CA 3.016 61.231 58.200 0.025 0.000 0.957 91 S CB -0.198 63.012 63.200 0.017 0.000 0.773 91 S HN 0.675 9.368 8.310 0.017 -0.373 0.507 92 K N -0.894 119.546 120.400 0.066 0.000 2.459 92 K HA 0.068 nan 4.320 nan 0.000 0.193 92 K C -0.191 176.520 176.600 0.185 0.000 1.030 92 K CA -1.123 55.230 56.287 0.111 0.000 1.026 92 K CB -0.325 32.241 32.500 0.110 0.000 0.809 92 K HN -0.064 8.170 8.250 0.055 0.049 0.504 93 A N 0.603 123.501 122.820 0.129 0.000 2.498 93 A HA -0.026 nan 4.320 nan 0.000 0.239 93 A C -1.253 176.429 177.584 0.165 0.000 1.068 93 A CA 0.831 52.932 52.037 0.106 0.000 0.766 93 A CB 0.506 19.524 19.000 0.031 0.000 1.003 93 A HN -0.665 7.461 8.150 0.084 0.075 0.497 94 F N 1.263 121.290 119.950 0.129 0.000 2.613 94 F HA 0.331 nan 4.527 nan 0.000 0.310 94 F C -2.015 173.895 175.800 0.183 0.000 1.085 94 F CA -2.081 55.970 58.000 0.086 0.000 0.945 94 F CB 2.726 41.726 39.000 -0.000 0.000 1.298 94 F HN -0.057 8.035 8.300 -0.346 0.000 0.455 95 S N -0.480 115.356 115.700 0.227 0.000 2.565 95 S HA 0.084 nan 4.470 nan 0.000 0.290 95 S C -1.574 173.209 174.600 0.305 0.000 1.150 95 S CA -0.269 58.073 58.200 0.237 0.000 1.058 95 S CB 1.514 64.872 63.200 0.263 0.000 1.032 95 S HN -0.122 8.339 8.310 0.251 0.000 0.510 96 N N 2.258 121.117 118.700 0.265 0.000 2.620 96 N HA 0.110 nan 4.740 nan 0.000 0.277 96 N C -2.651 172.929 175.510 0.116 0.000 1.726 96 N CA 0.309 53.490 53.050 0.218 0.000 0.840 96 N CB 0.759 39.419 38.487 0.288 0.000 1.379 96 N HN 0.314 9.230 8.380 0.274 -0.372 0.506 97 c N -2.076 116.565 118.600 0.069 0.000 3.236 97 c HA 0.380 nan 4.570 nan 0.000 0.376 97 c C -1.472 172.594 174.090 -0.040 0.000 2.349 97 c CA -1.812 54.455 56.329 -0.104 0.000 1.235 97 c CB 2.613 44.873 42.510 -0.417 0.000 2.754 97 c HN -0.410 7.904 8.230 0.140 0.000 0.443 98 Y N 2.807 122.961 120.300 -0.243 0.000 2.805 98 Y HA -0.019 nan 4.550 nan 0.000 0.331 98 Y C -1.373 174.644 175.900 0.194 0.000 1.241 98 Y CA -0.958 57.141 58.100 -0.003 0.000 1.546 98 Y CB 0.068 38.522 38.460 -0.009 0.000 1.248 98 Y HN 0.061 8.099 8.280 -0.403 0.000 0.559 99 P HA -0.060 nan 4.420 nan 0.000 0.262 99 P C -2.532 174.986 177.300 0.364 0.000 1.199 99 P CA 0.418 63.623 63.100 0.175 0.000 0.763 99 P CB -0.030 31.660 31.700 -0.017 0.000 0.790 100 Y N 0.592 120.993 120.300 0.169 0.000 2.605 100 Y HA 0.772 nan 4.550 nan 0.000 0.343 100 Y C -2.362 173.561 175.900 0.038 0.000 1.036 100 Y CA -3.351 54.816 58.100 0.112 0.000 1.065 100 Y CB 3.361 41.847 38.460 0.044 0.000 1.288 100 Y HN -0.311 8.004 8.280 0.058 0.000 0.481 101 D N -2.298 118.088 120.400 -0.024 0.000 2.645 101 D HA 0.123 nan 4.640 nan 0.000 0.228 101 D C -2.142 174.156 176.300 -0.003 0.000 1.148 101 D CA -1.458 52.461 54.000 -0.134 0.000 0.860 101 D CB 3.714 44.455 40.800 -0.097 0.000 1.548 101 D HN 0.232 8.681 8.370 0.132 0.000 0.460 102 V N 0.514 120.440 119.914 0.020 0.000 2.326 102 V HA 0.342 nan 4.120 nan 0.000 0.281 102 V C -0.630 175.441 176.094 -0.039 0.000 1.015 102 V CA -2.975 59.325 62.300 -0.001 0.000 0.823 102 V CB 1.023 32.928 31.823 0.137 0.000 1.009 102 V HN 0.366 8.554 8.190 -0.004 0.000 0.436 103 P HA -0.216 nan 4.420 nan 0.000 0.217 103 P C -0.435 176.869 177.300 0.007 0.000 1.162 103 P CA 2.501 65.552 63.100 -0.081 0.000 0.901 103 P CB 0.383 32.006 31.700 -0.127 0.000 0.793 104 D N -4.272 116.155 120.400 0.045 0.000 2.863 104 D HA 0.169 nan 4.640 nan 0.000 0.323 104 D C -0.016 176.341 176.300 0.096 0.000 1.286 104 D CA -2.303 51.755 54.000 0.096 0.000 0.921 104 D CB -0.593 40.291 40.800 0.141 0.000 1.024 104 D HN -0.285 8.101 8.370 0.027 0.000 0.505 105 Y N 4.844 125.118 120.300 -0.043 0.000 2.096 105 Y HA -0.649 nan 4.550 nan 0.000 0.278 105 Y C 0.101 175.948 175.900 -0.087 0.000 1.192 105 Y CA 4.384 62.440 58.100 -0.074 0.000 1.143 105 Y CB 0.203 38.612 38.460 -0.083 0.000 0.963 105 Y HN -0.341 7.984 8.280 0.177 0.061 0.505 106 A N -3.800 119.109 122.820 0.150 0.000 1.908 106 A HA -0.419 nan 4.320 nan 0.000 0.218 106 A C 2.247 179.798 177.584 -0.055 0.000 1.181 106 A CA 3.223 55.296 52.037 0.060 0.000 0.627 106 A CB -1.325 17.716 19.000 0.069 0.000 0.818 106 A HN 0.469 8.698 8.150 0.180 0.029 0.445 107 S N -0.263 115.413 115.700 -0.039 0.000 2.387 107 S HA -0.220 nan 4.470 nan 0.000 0.226 107 S C 1.783 176.211 174.600 -0.286 0.000 1.026 107 S CA 3.456 61.603 58.200 -0.088 0.000 0.972 107 S CB 0.030 63.259 63.200 0.049 0.000 0.814 107 S HN -0.656 7.855 8.310 0.023 -0.187 0.477 108 L N 2.177 123.175 121.223 -0.375 0.000 2.046 108 L HA -0.308 nan 4.340 nan 0.000 0.208 108 L C 0.822 177.367 176.870 -0.542 0.000 1.077 108 L CA 2.967 57.431 54.840 -0.627 0.000 0.747 108 L CB -0.384 41.338 42.059 -0.562 0.000 0.896 108 L HN -0.353 7.739 8.230 -0.230 0.000 0.432 109 R N -1.515 118.672 120.500 -0.522 0.000 2.091 109 R HA -0.489 nan 4.340 nan 0.000 0.238 109 R C 2.122 178.234 176.300 -0.314 0.000 1.136 109 R CA 3.805 59.630 56.100 -0.459 0.000 0.959 109 R CB -0.336 29.719 30.300 -0.408 0.000 0.856 109 R HN 0.475 8.409 8.270 -0.559 0.000 0.437 110 S N -0.438 115.117 115.700 -0.242 0.000 2.343 110 S HA -0.271 nan 4.470 nan 0.000 0.219 110 S C 1.898 176.392 174.600 -0.177 0.000 1.033 110 S CA 3.253 61.354 58.200 -0.164 0.000 1.014 110 S CB -0.135 62.994 63.200 -0.118 0.000 0.915 110 S HN -0.640 7.443 8.310 -0.242 0.081 0.435 111 L N 0.830 121.896 121.223 -0.262 0.000 2.043 111 L HA -0.377 nan 4.340 nan 0.000 0.212 111 L C 1.994 178.717 176.870 -0.245 0.000 1.075 111 L CA 3.115 57.781 54.840 -0.290 0.000 0.752 111 L CB 0.105 41.860 42.059 -0.506 0.000 0.891 111 L HN 0.060 8.102 8.230 -0.314 0.000 0.432 112 V N -1.965 117.779 119.914 -0.282 0.000 2.379 112 V HA -0.420 nan 4.120 nan 0.000 0.245 112 V C 1.609 177.708 176.094 0.008 0.000 1.044 112 V CA 3.992 66.179 62.300 -0.188 0.000 1.036 112 V CB -0.988 30.655 31.823 -0.299 0.000 0.664 112 V HN -0.126 7.845 8.190 -0.364 0.000 0.453 113 A N -1.047 121.757 122.820 -0.027 0.000 1.940 113 A HA -0.335 nan 4.320 nan 0.000 0.219 113 A C 2.061 179.773 177.584 0.214 0.000 1.176 113 A CA 3.544 55.661 52.037 0.134 0.000 0.631 113 A CB -0.567 18.415 19.000 -0.030 0.000 0.814 113 A HN 0.122 8.113 8.150 -0.156 0.065 0.446 114 S N -4.706 111.027 115.700 0.055 0.000 2.524 114 S HA -0.092 nan 4.470 nan 0.000 0.216 114 S C 1.626 176.203 174.600 -0.039 0.000 0.987 114 S CA 2.215 60.434 58.200 0.032 0.000 0.909 114 S CB -0.054 63.153 63.200 0.011 0.000 0.781 114 S HN 0.141 8.445 8.310 -0.010 0.000 0.521 115 S N 2.197 117.856 115.700 -0.068 0.000 2.368 115 S HA -0.219 nan 4.470 nan 0.000 0.224 115 S C 1.310 175.751 174.600 -0.265 0.000 1.029 115 S CA 1.790 59.916 58.200 -0.124 0.000 0.988 115 S CB -0.022 63.115 63.200 -0.105 0.000 0.838 115 S HN -0.614 7.565 8.310 -0.046 0.104 0.462 116 G N 0.459 109.002 108.800 -0.429 0.000 2.159 116 G HA2 -0.325 nan 3.960 nan 0.000 0.256 116 G HA3 -0.325 nan 3.960 nan 0.000 0.256 116 G C -2.121 171.895 174.900 -1.474 0.000 0.977 116 G CA 0.621 45.006 45.100 -1.192 0.000 0.652 116 G HN -0.169 8.019 8.290 -0.170 0.000 0.531 117 T N -1.378 112.706 114.554 -0.783 0.000 2.916 117 T HA 0.547 nan 4.350 nan 0.000 0.305 117 T C -1.560 173.149 174.700 0.016 0.000 1.119 117 T CA -0.947 60.916 62.100 -0.394 0.000 1.008 117 T CB 1.858 70.603 68.868 -0.206 0.000 1.129 117 T HN -0.581 7.346 8.240 -0.469 0.031 0.480 118 L N 4.038 125.406 121.223 0.241 0.000 2.965 118 L HA 0.364 nan 4.340 nan 0.000 0.254 118 L C -0.614 176.509 176.870 0.422 0.000 1.220 118 L CA -1.070 54.025 54.840 0.425 0.000 1.023 118 L CB 0.718 43.044 42.059 0.444 0.000 1.355 118 L HN 0.592 8.947 8.230 0.208 0.000 0.545 119 E N 0.949 121.293 120.200 0.239 0.000 2.498 119 E HA -0.278 nan 4.350 nan 0.000 0.252 119 E C -1.706 174.945 176.600 0.085 0.000 1.025 119 E CA 1.292 57.765 56.400 0.122 0.000 0.938 119 E CB 0.097 29.804 29.700 0.012 0.000 0.947 119 E HN -0.664 7.722 8.360 0.160 0.070 0.478 120 F N 7.031 126.862 119.950 -0.199 0.000 2.482 120 F HA 0.571 nan 4.527 nan 0.000 0.331 120 F C -1.416 174.145 175.800 -0.398 0.000 1.115 120 F CA -1.162 56.565 58.000 -0.455 0.000 0.955 120 F CB 2.677 41.363 39.000 -0.522 0.000 1.136 120 F HN -0.131 8.532 8.300 0.104 -0.300 0.452 121 I N 7.581 127.457 120.570 -1.155 0.000 2.378 121 I HA 0.254 nan 4.170 nan 0.000 0.291 121 I C -1.054 174.495 176.117 -0.947 0.000 0.992 121 I CA -2.154 58.605 61.300 -0.902 0.000 1.154 121 I CB 1.854 39.166 38.000 -1.147 0.000 1.315 121 I HN 0.895 8.099 8.210 -1.676 0.000 0.448 122 T N 7.985 122.307 114.554 -0.387 0.000 2.889 122 T HA 0.181 nan 4.350 nan 0.000 0.291 122 T C -0.974 173.689 174.700 -0.062 0.000 0.995 122 T CA -0.407 61.612 62.100 -0.135 0.000 1.092 122 T CB 0.475 69.398 68.868 0.092 0.000 0.954 122 T HN 0.212 8.311 8.240 -0.236 0.000 0.506 123 E N 4.788 125.029 120.200 0.067 0.000 2.244 123 E HA 0.303 nan 4.350 nan 0.000 0.266 123 E C -0.076 176.515 176.600 -0.015 0.000 0.914 123 E CA -1.417 54.984 56.400 0.002 0.000 0.794 123 E CB 3.185 32.864 29.700 -0.035 0.000 1.210 123 E HN 0.335 8.820 8.360 0.207 0.000 0.414 124 G N 2.001 110.714 108.800 -0.144 0.000 3.101 124 G HA2 0.133 nan 3.960 nan 0.000 0.272 124 G HA3 0.133 nan 3.960 nan 0.000 0.272 124 G C -0.791 173.971 174.900 -0.231 0.000 0.801 124 G CA -0.408 44.626 45.100 -0.109 0.000 1.978 124 G HN 0.513 8.693 8.290 -0.183 0.000 0.591 125 F N 2.764 122.665 119.950 -0.081 0.000 2.484 125 F HA -0.077 nan 4.527 nan 0.000 0.360 125 F C 0.012 175.500 175.800 -0.520 0.000 1.101 125 F CA 0.756 58.545 58.000 -0.352 0.000 1.251 125 F CB 0.989 39.798 39.000 -0.318 0.000 1.132 125 F HN -0.591 7.816 8.300 0.250 0.043 0.570 126 T N 5.350 119.605 114.554 -0.497 0.000 2.788 126 T HA 0.178 nan 4.350 nan 0.000 0.296 126 T C -0.809 173.583 174.700 -0.513 0.000 1.009 126 T CA -0.422 61.455 62.100 -0.373 0.000 0.949 126 T CB 0.236 68.981 68.868 -0.206 0.000 0.946 126 T HN 0.132 8.070 8.240 -0.504 0.000 0.453 127 W N 7.341 128.674 121.300 0.056 0.000 2.316 127 W HA 0.155 nan 4.660 nan 0.000 0.339 127 W C -0.252 176.248 176.519 -0.032 0.000 1.002 127 W CA -1.429 55.919 57.345 0.005 0.000 1.465 127 W CB -0.107 29.352 29.460 -0.002 0.000 1.300 127 W HN 0.340 8.510 8.180 -0.017 0.000 0.378 128 T N -0.794 113.806 114.554 0.076 0.000 2.743 128 T HA 0.257 nan 4.350 nan 0.000 0.293 128 T C 0.669 175.370 174.700 0.002 0.000 0.945 128 T CA -0.630 61.487 62.100 0.028 0.000 1.030 128 T CB -0.026 68.839 68.868 -0.005 0.000 0.912 128 T HN 0.129 8.393 8.240 0.040 0.000 0.483 129 G N 4.128 112.921 108.800 -0.012 0.000 2.179 129 G HA2 -0.303 nan 3.960 nan 0.000 0.220 129 G HA3 -0.303 nan 3.960 nan 0.000 0.220 129 G C -2.290 172.552 174.900 -0.097 0.000 0.990 129 G CA 0.099 45.171 45.100 -0.047 0.000 0.646 129 G HN 0.546 8.839 8.290 0.004 0.000 0.517 130 V N -5.904 113.953 119.914 -0.095 0.000 3.074 130 V HA 0.719 nan 4.120 nan 0.000 0.314 130 V C -0.728 175.334 176.094 -0.052 0.000 1.117 130 V CA -3.292 58.925 62.300 -0.139 0.000 1.014 130 V CB 2.166 33.818 31.823 -0.285 0.000 1.057 130 V HN -0.808 7.364 8.190 -0.029 0.000 0.438 131 T N 5.029 119.548 114.554 -0.057 0.000 2.749 131 T HA 0.280 nan 4.350 nan 0.000 0.295 131 T C -0.649 174.010 174.700 -0.068 0.000 0.936 131 T CA 0.239 62.304 62.100 -0.059 0.000 1.060 131 T CB 0.022 68.834 68.868 -0.092 0.000 0.904 131 T HN 0.379 8.479 8.240 -0.058 0.106 0.500 132 Q N 5.042 124.824 119.800 -0.029 0.000 2.237 132 Q HA 0.325 nan 4.340 nan 0.000 0.219 132 Q C 0.091 176.061 176.000 -0.051 0.000 0.999 132 Q CA -0.107 55.684 55.803 -0.020 0.000 0.959 132 Q CB 1.194 29.974 28.738 0.069 0.000 1.173 132 Q HN 0.370 8.638 8.270 -0.005 0.000 0.527 133 N N -4.409 114.276 118.700 -0.026 0.000 2.725 133 N HA -0.317 nan 4.740 nan 0.000 0.249 133 N C -0.088 175.357 175.510 -0.108 0.000 1.103 133 N CA 0.958 53.997 53.050 -0.019 0.000 0.707 133 N CB -1.218 37.278 38.487 0.014 0.000 1.043 133 N HN 0.321 9.027 8.380 -0.008 -0.331 0.553 134 G N -0.316 108.338 108.800 -0.242 0.000 2.414 134 G HA2 -0.195 nan 3.960 nan 0.000 0.236 134 G HA3 -0.195 nan 3.960 nan 0.000 0.236 134 G C -1.931 172.773 174.900 -0.326 0.000 1.293 134 G CA 0.408 45.215 45.100 -0.488 0.000 0.869 134 G HN -0.112 8.012 8.290 -0.220 0.034 0.556 135 R N -0.507 119.852 120.500 -0.235 0.000 2.885 135 R HA 0.648 nan 4.340 nan 0.000 0.260 135 R C -2.073 174.330 176.300 0.171 0.000 1.107 135 R CA -2.108 54.033 56.100 0.069 0.000 0.978 135 R CB 2.886 33.244 30.300 0.096 0.000 1.227 135 R HN -0.339 7.737 8.270 -0.323 0.000 0.473 136 S N -1.915 113.993 115.700 0.347 0.000 2.564 136 S HA 0.235 nan 4.470 nan 0.000 0.274 136 S C 0.032 174.755 174.600 0.205 0.000 1.124 136 S CA -1.772 56.642 58.200 0.356 0.000 0.869 136 S CB 2.817 66.440 63.200 0.705 0.000 1.105 136 S HN 0.591 9.073 8.310 0.376 0.053 0.472 137 N N 5.705 124.479 118.700 0.123 0.000 2.515 137 N HA -0.064 nan 4.740 nan 0.000 0.185 137 N C 0.405 175.934 175.510 0.031 0.000 1.109 137 N CA 1.564 54.651 53.050 0.063 0.000 0.903 137 N CB -0.363 38.145 38.487 0.035 0.000 0.969 137 N HN 0.536 8.990 8.380 0.123 0.000 0.450 138 A N -2.325 120.505 122.820 0.017 0.000 2.251 138 A HA 0.035 nan 4.320 nan 0.000 0.209 138 A C -0.818 176.759 177.584 -0.013 0.000 1.187 138 A CA 0.454 52.462 52.037 -0.048 0.000 0.823 138 A CB 0.268 19.162 19.000 -0.176 0.000 0.846 138 A HN -0.314 7.833 8.150 0.054 0.035 0.486 139 c N -2.423 116.200 118.600 0.039 0.000 3.273 139 c HA 0.240 nan 4.570 nan 0.000 0.227 139 c C -1.751 172.360 174.090 0.035 0.000 1.409 139 c CA -1.749 54.577 56.329 -0.006 0.000 1.516 139 c CB -1.517 40.951 42.510 -0.070 0.000 1.853 139 c HN -0.518 7.590 8.230 0.092 0.177 0.472 140 K N 2.468 122.891 120.400 0.038 0.000 2.436 140 K HA -0.196 nan 4.320 nan 0.000 0.282 140 K C -0.976 175.654 176.600 0.050 0.000 1.044 140 K CA 0.486 56.801 56.287 0.047 0.000 1.028 140 K CB 0.107 32.630 32.500 0.040 0.000 0.919 140 K HN -0.171 8.098 8.250 0.031 0.000 0.474 141 R N 8.015 128.547 120.500 0.053 0.000 2.320 141 R HA 0.074 nan 4.340 nan 0.000 0.319 141 R C -0.268 176.061 176.300 0.047 0.000 0.969 141 R CA -1.123 55.008 56.100 0.053 0.000 0.857 141 R CB 0.710 31.044 30.300 0.057 0.000 1.160 141 R HN -0.302 7.896 8.270 0.057 0.106 0.491 142 G N 8.096 116.923 108.800 0.045 0.000 2.531 142 G HA2 -0.334 nan 3.960 nan 0.000 0.274 142 G HA3 -0.334 nan 3.960 nan 0.000 0.274 142 G C -1.653 173.268 174.900 0.034 0.000 1.159 142 G CA 0.178 45.301 45.100 0.038 0.000 0.969 142 G HN 0.128 8.448 8.290 0.050 0.000 0.554 143 P HA 0.014 nan 4.420 nan 0.000 0.221 143 P C -0.451 176.865 177.300 0.028 0.000 1.155 143 P CA 0.551 63.667 63.100 0.026 0.000 0.812 143 P CB 0.648 32.361 31.700 0.022 0.000 0.801 144 G N -1.463 107.356 108.800 0.031 0.000 2.563 144 G HA2 0.056 nan 3.960 nan 0.000 0.283 144 G HA3 0.056 nan 3.960 nan 0.000 0.283 144 G C -0.360 174.565 174.900 0.042 0.000 1.309 144 G CA -1.553 43.566 45.100 0.032 0.000 1.022 144 G HN -0.682 7.588 8.290 0.032 0.039 0.501 145 S N -0.781 114.947 115.700 0.046 0.000 2.634 145 S HA 0.191 nan 4.470 nan 0.000 0.254 145 S C -0.338 174.314 174.600 0.086 0.000 1.299 145 S CA 1.904 60.144 58.200 0.068 0.000 0.974 145 S CB 0.662 63.902 63.200 0.067 0.000 1.001 145 S HN 0.139 8.471 8.310 0.036 0.000 0.584 146 G N -2.551 106.328 108.800 0.132 0.000 2.430 146 G HA2 0.109 nan 3.960 nan 0.000 0.300 146 G HA3 0.109 nan 3.960 nan 0.000 0.300 146 G C -3.021 172.045 174.900 0.277 0.000 1.330 146 G CA 0.497 45.689 45.100 0.153 0.000 0.813 146 G HN -0.152 8.236 8.290 0.163 0.000 0.487 147 F N -2.241 117.706 119.950 -0.006 0.000 2.923 147 F HA 0.457 nan 4.527 nan 0.000 0.323 147 F C -2.031 173.684 175.800 -0.141 0.000 1.189 147 F CA -2.423 55.532 58.000 -0.074 0.000 0.930 147 F CB 3.820 42.889 39.000 0.114 0.000 1.414 147 F HN -0.236 8.189 8.300 0.209 0.000 0.496 148 F N 0.716 120.453 119.950 -0.357 0.000 2.529 148 F HA -0.038 nan 4.527 nan 0.000 0.365 148 F C 1.444 177.236 175.800 -0.014 0.000 1.102 148 F CA 0.726 58.595 58.000 -0.219 0.000 1.271 148 F CB -0.031 38.739 39.000 -0.382 0.000 1.120 148 F HN 0.061 7.603 8.300 -1.263 0.000 0.579 149 S N 5.464 121.239 115.700 0.124 0.000 2.419 149 S HA -0.364 nan 4.470 nan 0.000 0.233 149 S C 1.382 175.985 174.600 0.005 0.000 1.016 149 S CA 2.819 61.060 58.200 0.068 0.000 0.974 149 S CB -0.014 63.196 63.200 0.017 0.000 0.786 149 S HN 0.732 8.983 8.310 0.106 0.123 0.492 150 R N -0.689 119.780 120.500 -0.052 0.000 2.359 150 R HA 0.191 nan 4.340 nan 0.000 0.231 150 R C -1.755 174.570 176.300 0.041 0.000 0.913 150 R CA -0.709 55.255 56.100 -0.228 0.000 1.075 150 R CB 0.174 30.228 30.300 -0.410 0.000 1.087 150 R HN -0.645 7.610 8.270 0.013 0.023 0.515 151 L N -2.749 118.585 121.223 0.185 0.000 2.323 151 L HA 0.479 nan 4.340 nan 0.000 0.265 151 L C -2.437 174.637 176.870 0.339 0.000 1.012 151 L CA -1.460 53.544 54.840 0.273 0.000 0.820 151 L CB 3.724 45.960 42.059 0.294 0.000 1.334 151 L HN -0.533 7.767 8.230 0.226 0.066 0.427 152 N N -0.368 118.476 118.700 0.240 0.000 2.540 152 N HA 0.259 nan 4.740 nan 0.000 0.275 152 N C -2.201 173.341 175.510 0.053 0.000 1.053 152 N CA -0.963 52.172 53.050 0.143 0.000 0.876 152 N CB 1.932 40.470 38.487 0.086 0.000 1.284 152 N HN 0.340 8.832 8.380 0.186 0.000 0.518 153 W N 6.918 128.067 121.300 -0.253 0.000 2.437 153 W HA 0.250 nan 4.660 nan 0.000 0.312 153 W C -1.983 174.387 176.519 -0.247 0.000 1.242 153 W CA -1.998 55.130 57.345 -0.361 0.000 1.340 153 W CB 0.157 29.132 29.460 -0.808 0.000 1.327 153 W HN 0.427 8.623 8.180 0.027 0.000 0.476 154 L N 8.608 129.936 121.223 0.176 0.000 2.307 154 L HA 0.553 nan 4.340 nan 0.000 0.282 154 L C -1.024 176.005 176.870 0.265 0.000 1.051 154 L CA -0.619 54.264 54.840 0.072 0.000 0.804 154 L CB 0.420 42.455 42.059 -0.041 0.000 1.197 154 L HN -0.388 7.996 8.230 0.258 0.000 0.431 155 T N -2.006 112.596 114.554 0.081 0.000 2.888 155 T HA 0.684 nan 4.350 nan 0.000 0.288 155 T C -0.709 174.077 174.700 0.143 0.000 1.063 155 T CA -2.209 59.928 62.100 0.062 0.000 1.010 155 T CB 2.969 71.659 68.868 -0.296 0.000 1.214 155 T HN 0.426 8.641 8.240 -0.041 0.000 0.533 156 K N -0.199 120.288 120.400 0.145 0.000 2.276 156 K HA 0.165 nan 4.320 nan 0.000 0.259 156 K C -0.442 176.164 176.600 0.011 0.000 1.001 156 K CA 0.140 56.512 56.287 0.141 0.000 0.927 156 K CB 0.433 33.006 32.500 0.121 0.000 0.969 156 K HN 0.028 8.295 8.250 0.028 0.000 0.490 157 S N 1.324 117.024 115.700 0.000 0.000 2.474 157 S HA 0.147 nan 4.470 nan 0.000 0.321 157 S C 0.214 174.810 174.600 -0.006 0.000 1.080 157 S CA -1.341 56.848 58.200 -0.018 0.000 1.106 157 S CB 0.617 63.802 63.200 -0.025 0.000 0.984 157 S HN -0.060 8.257 8.310 0.011 0.000 0.464 158 G N 8.149 116.941 108.800 -0.013 0.000 2.815 158 G HA2 -0.451 nan 3.960 nan 0.000 0.326 158 G HA3 -0.451 nan 3.960 nan 0.000 0.326 158 G C -0.154 174.746 174.900 0.001 0.000 1.191 158 G CA 1.875 46.971 45.100 -0.008 0.000 0.965 158 G HN 0.573 8.848 8.290 -0.024 0.000 0.564 159 S N 3.784 119.491 115.700 0.012 0.000 2.749 159 S HA 0.256 nan 4.470 nan 0.000 0.246 159 S C -1.020 173.605 174.600 0.042 0.000 1.023 159 S CA -0.503 57.709 58.200 0.021 0.000 1.012 159 S CB 1.454 64.664 63.200 0.016 0.000 0.942 159 S HN -0.118 8.199 8.310 0.012 0.000 0.531 160 T N 0.861 115.448 114.554 0.055 0.000 2.956 160 T HA 0.329 nan 4.350 nan 0.000 0.312 160 T C -3.135 171.648 174.700 0.138 0.000 1.151 160 T CA -0.196 61.956 62.100 0.087 0.000 1.024 160 T CB 2.749 71.651 68.868 0.056 0.000 1.140 160 T HN -0.340 7.871 8.240 0.041 0.053 0.473 161 Y N 3.985 124.310 120.300 0.043 0.000 2.338 161 Y HA 0.416 nan 4.550 nan 0.000 0.328 161 Y C -2.638 173.296 175.900 0.058 0.000 0.965 161 Y CA -3.655 54.482 58.100 0.062 0.000 1.208 161 Y CB 2.017 40.535 38.460 0.097 0.000 1.132 161 Y HN 0.348 8.779 8.280 0.253 0.000 0.469 162 P HA 0.062 nan 4.420 nan 0.000 0.279 162 P C -1.688 175.701 177.300 0.149 0.000 1.282 162 P CA -1.034 62.110 63.100 0.073 0.000 0.788 162 P CB 1.098 32.794 31.700 -0.006 0.000 1.139 163 V N -0.854 119.128 119.914 0.113 0.000 2.389 163 V HA -0.006 nan 4.120 nan 0.000 0.264 163 V C -0.065 176.084 176.094 0.092 0.000 1.049 163 V CA -0.232 62.142 62.300 0.123 0.000 0.932 163 V CB -0.567 31.305 31.823 0.081 0.000 1.011 163 V HN -0.020 8.217 8.190 0.078 0.000 0.475 164 L N 8.702 130.001 121.223 0.127 0.000 2.380 164 L HA 0.085 nan 4.340 nan 0.000 0.273 164 L C -0.594 176.344 176.870 0.113 0.000 1.138 164 L CA 0.122 55.046 54.840 0.140 0.000 0.832 164 L CB 0.847 43.050 42.059 0.240 0.000 1.124 164 L HN 0.700 9.043 8.230 0.189 0.000 0.454 165 N N 3.324 122.069 118.700 0.075 0.000 2.710 165 N HA 0.158 nan 4.740 nan 0.000 0.244 165 N C -1.262 174.248 175.510 -0.000 0.000 1.321 165 N CA -0.098 52.971 53.050 0.032 0.000 0.758 165 N CB 0.813 39.307 38.487 0.011 0.000 1.284 165 N HN -0.034 8.384 8.380 0.063 0.000 0.530 166 V N -0.284 119.632 119.914 0.003 0.000 2.975 166 V HA 0.731 nan 4.120 nan 0.000 0.318 166 V C -2.414 173.662 176.094 -0.031 0.000 1.077 166 V CA -2.643 59.620 62.300 -0.063 0.000 1.000 166 V CB 3.845 35.554 31.823 -0.190 0.000 1.066 166 V HN 0.524 8.745 8.190 0.052 0.000 0.452 167 T N 2.507 117.026 114.554 -0.058 0.000 2.916 167 T HA 0.580 nan 4.350 nan 0.000 0.305 167 T C -1.824 172.818 174.700 -0.097 0.000 1.119 167 T CA -0.033 62.034 62.100 -0.055 0.000 1.008 167 T CB 1.421 70.250 68.868 -0.064 0.000 1.129 167 T HN -0.100 8.081 8.240 -0.099 0.000 0.480 168 M N 5.925 125.473 119.600 -0.086 0.000 2.149 168 M HA 0.610 nan 4.480 nan 0.000 0.273 168 M C -2.971 173.289 176.300 -0.067 0.000 0.972 168 M CA -2.775 52.445 55.300 -0.134 0.000 0.984 168 M CB 3.994 36.494 32.600 -0.167 0.000 1.699 168 M HN 0.533 8.787 8.290 -0.059 0.000 0.462 169 P HA 0.242 nan 4.420 nan 0.000 0.279 169 P C -1.795 175.463 177.300 -0.070 0.000 1.239 169 P CA -0.769 62.293 63.100 -0.063 0.000 0.789 169 P CB 0.564 32.220 31.700 -0.073 0.000 0.933 170 N N 2.051 120.706 118.700 -0.075 0.000 2.469 170 N HA 0.056 nan 4.740 nan 0.000 0.239 170 N C -0.204 175.204 175.510 -0.170 0.000 1.053 170 N CA -1.205 51.760 53.050 -0.142 0.000 0.937 170 N CB 0.341 38.749 38.487 -0.132 0.000 1.163 170 N HN 0.205 8.549 8.380 -0.059 0.000 0.509 171 N N 4.861 123.446 118.700 -0.192 0.000 2.254 171 N HA 0.016 nan 4.740 nan 0.000 0.190 171 N C -0.231 175.152 175.510 -0.213 0.000 1.107 171 N CA 0.419 53.371 53.050 -0.163 0.000 0.869 171 N CB 1.522 39.940 38.487 -0.115 0.000 0.983 171 N HN 0.225 8.480 8.380 -0.208 0.000 0.487 172 D N 0.399 120.578 120.400 -0.368 0.000 2.447 172 D HA 0.119 nan 4.640 nan 0.000 0.265 172 D C -1.118 174.907 176.300 -0.458 0.000 1.250 172 D CA -0.157 53.540 54.000 -0.505 0.000 1.046 172 D CB 0.788 40.922 40.800 -1.111 0.000 1.095 172 D HN -0.537 7.715 8.370 -0.430 -0.140 0.555 173 N N -1.552 116.912 118.700 -0.394 0.000 2.389 173 N HA 0.071 nan 4.740 nan 0.000 0.260 173 N C -1.584 173.900 175.510 -0.043 0.000 1.191 173 N CA -0.284 52.674 53.050 -0.154 0.000 0.885 173 N CB -0.314 38.161 38.487 -0.020 0.000 1.162 173 N HN 0.245 8.389 8.380 -0.392 0.000 0.512 174 F N -3.850 116.079 119.950 -0.034 0.000 2.643 174 F HA 0.214 nan 4.527 nan 0.000 0.314 174 F C -1.836 173.934 175.800 -0.049 0.000 1.096 174 F CA -2.075 55.908 58.000 -0.029 0.000 0.953 174 F CB 2.068 41.059 39.000 -0.015 0.000 1.345 174 F HN -0.850 6.872 8.300 -0.848 0.070 0.468 175 D N 0.445 120.997 120.400 0.252 0.000 2.341 175 D HA 0.101 nan 4.640 nan 0.000 0.245 175 D C -0.856 175.564 176.300 0.201 0.000 1.106 175 D CA 0.222 54.314 54.000 0.152 0.000 0.905 175 D CB 1.059 41.938 40.800 0.131 0.000 1.202 175 D HN 0.074 8.597 8.370 0.254 0.000 0.426 176 K N 0.171 120.608 120.400 0.063 0.000 2.323 176 K HA 0.675 nan 4.320 nan 0.000 0.259 176 K C -1.476 175.147 176.600 0.038 0.000 0.947 176 K CA -1.263 54.988 56.287 -0.059 0.000 0.819 176 K CB 2.812 35.054 32.500 -0.429 0.000 1.109 176 K HN 0.181 8.466 8.250 0.058 0.000 0.429 177 L N 5.607 126.903 121.223 0.122 0.000 2.257 177 L HA 0.469 nan 4.340 nan 0.000 0.290 177 L C -2.118 174.905 176.870 0.255 0.000 1.044 177 L CA -0.951 54.032 54.840 0.240 0.000 0.810 177 L CB 1.540 43.741 42.059 0.236 0.000 1.193 177 L HN 0.494 8.838 8.230 0.190 0.000 0.425 178 Y N 7.545 128.137 120.300 0.486 0.000 2.328 178 Y HA 0.268 nan 4.550 nan 0.000 0.337 178 Y C -1.108 175.127 175.900 0.559 0.000 1.008 178 Y CA -0.857 57.568 58.100 0.541 0.000 1.129 178 Y CB 1.907 40.665 38.460 0.497 0.000 1.185 178 Y HN 0.985 9.633 8.280 0.613 0.000 0.476 179 I N 4.983 125.946 120.570 0.654 0.000 2.315 179 I HA 0.377 nan 4.170 nan 0.000 0.291 179 I C -1.139 175.233 176.117 0.426 0.000 1.006 179 I CA -2.005 59.532 61.300 0.394 0.000 1.265 179 I CB -0.096 38.064 38.000 0.266 0.000 1.387 179 I HN 0.383 9.030 8.210 0.729 0.000 0.475 180 W N 2.218 123.647 121.300 0.216 0.000 3.165 180 W HA 0.767 nan 4.660 nan 0.000 0.351 180 W C -2.588 174.003 176.519 0.119 0.000 1.164 180 W CA -1.924 55.503 57.345 0.137 0.000 1.074 180 W CB 2.336 31.863 29.460 0.111 0.000 1.499 180 W HN 0.609 8.629 8.180 -0.267 0.000 0.600 181 G N -3.364 105.706 108.800 0.449 0.000 2.663 181 G HA2 0.725 nan 3.960 nan 0.000 0.299 181 G HA3 0.725 nan 3.960 nan 0.000 0.299 181 G C -3.325 171.754 174.900 0.297 0.000 1.372 181 G CA -0.355 44.893 45.100 0.247 0.000 0.781 181 G HN 0.079 8.703 8.290 0.555 0.000 0.491 182 I N -1.433 119.215 120.570 0.130 0.000 2.722 182 I HA 0.602 nan 4.170 nan 0.000 0.295 182 I C -2.588 173.405 176.117 -0.206 0.000 1.161 182 I CA -1.911 59.370 61.300 -0.032 0.000 1.032 182 I CB 3.887 41.879 38.000 -0.015 0.000 1.244 182 I HN -0.055 8.211 8.210 0.095 0.000 0.421 183 H N 9.253 128.107 119.070 -0.360 0.000 2.517 183 H HA 0.330 nan 4.556 nan 0.000 0.317 183 H C -1.493 173.656 175.328 -0.298 0.000 1.080 183 H CA -1.528 54.330 56.048 -0.316 0.000 1.301 183 H CB 1.897 31.521 29.762 -0.229 0.000 1.425 183 H HN 0.179 8.343 8.280 -0.193 0.000 0.471 184 H N 7.738 126.616 119.070 -0.320 0.000 2.641 184 H HA 0.374 nan 4.556 nan 0.000 0.295 184 H C -2.092 173.013 175.328 -0.372 0.000 1.070 184 H CA -2.057 53.856 56.048 -0.226 0.000 1.257 184 H CB 0.612 30.317 29.762 -0.095 0.000 1.393 184 H HN 0.528 8.577 8.280 -0.386 0.000 0.464 185 P HA 0.120 nan 4.420 nan 0.000 0.274 185 P C -0.190 177.158 177.300 0.080 0.000 1.237 185 P CA -0.138 62.977 63.100 0.026 0.000 0.793 185 P CB 0.990 32.829 31.700 0.232 0.000 0.977 186 S N -1.016 114.753 115.700 0.114 0.000 2.425 186 S HA -0.058 nan 4.470 nan 0.000 0.225 186 S C -0.725 173.932 174.600 0.095 0.000 1.024 186 S CA 2.268 60.528 58.200 0.100 0.000 0.951 186 S CB 0.426 63.694 63.200 0.113 0.000 0.796 186 S HN 0.507 9.376 8.310 0.155 -0.466 0.498 187 T N -5.564 109.054 114.554 0.106 0.000 2.906 187 T HA 0.285 nan 4.350 nan 0.000 0.295 187 T C 0.254 175.010 174.700 0.093 0.000 1.061 187 T CA -2.040 60.114 62.100 0.090 0.000 1.000 187 T CB 3.349 72.268 68.868 0.085 0.000 1.103 187 T HN -0.609 7.708 8.240 0.128 0.000 0.486 188 N N 2.671 121.417 118.700 0.076 0.000 2.223 188 N HA -0.433 nan 4.740 nan 0.000 0.185 188 N C 1.550 177.103 175.510 0.072 0.000 1.016 188 N CA 4.020 57.114 53.050 0.074 0.000 0.863 188 N CB -0.139 38.382 38.487 0.057 0.000 0.983 188 N HN 0.548 8.968 8.380 0.066 0.000 0.429 189 Q N 0.222 120.060 119.800 0.064 0.000 2.050 189 Q HA -0.300 nan 4.340 nan 0.000 0.202 189 Q C 1.648 177.685 176.000 0.060 0.000 0.980 189 Q CA 3.586 59.422 55.803 0.054 0.000 0.840 189 Q CB -0.367 28.401 28.738 0.049 0.000 0.898 189 Q HN 0.291 8.584 8.270 0.063 0.014 0.424 190 E N -0.573 119.679 120.200 0.086 0.000 2.097 190 E HA -0.481 nan 4.350 nan 0.000 0.196 190 E C 2.098 178.764 176.600 0.111 0.000 1.000 190 E CA 3.055 59.519 56.400 0.106 0.000 0.804 190 E CB -0.195 29.606 29.700 0.167 0.000 0.740 190 E HN -0.435 7.980 8.360 0.092 0.000 0.454 191 Q N -1.155 118.738 119.800 0.154 0.000 2.030 191 Q HA -0.315 nan 4.340 nan 0.000 0.204 191 Q C 2.365 178.440 176.000 0.124 0.000 0.986 191 Q CA 3.105 59.039 55.803 0.217 0.000 0.843 191 Q CB -0.252 28.596 28.738 0.183 0.000 0.904 191 Q HN -0.196 8.075 8.270 0.140 0.083 0.420 192 T N -2.829 111.766 114.554 0.069 0.000 2.942 192 T HA -0.125 nan 4.350 nan 0.000 0.265 192 T C 3.017 177.709 174.700 -0.013 0.000 1.062 192 T CA 3.606 65.727 62.100 0.036 0.000 1.139 192 T CB -0.850 68.041 68.868 0.037 0.000 0.883 192 T HN -0.129 8.154 8.240 0.072 0.000 0.468 193 S N 4.444 120.126 115.700 -0.030 0.000 2.353 193 S HA -0.279 nan 4.470 nan 0.000 0.222 193 S C 1.515 176.020 174.600 -0.158 0.000 1.035 193 S CA 3.663 61.823 58.200 -0.068 0.000 1.025 193 S CB -0.450 62.720 63.200 -0.050 0.000 0.902 193 S HN 0.171 8.479 8.310 -0.004 0.000 0.440 194 L N -2.843 118.199 121.223 -0.301 0.000 2.102 194 L HA -0.118 nan 4.340 nan 0.000 0.202 194 L C 1.599 178.070 176.870 -0.664 0.000 1.076 194 L CA 3.021 57.480 54.840 -0.635 0.000 0.761 194 L CB 0.767 42.153 42.059 -1.122 0.000 0.921 194 L HN -0.261 7.828 8.230 -0.235 0.000 0.444 195 Y N -6.881 113.408 120.300 -0.018 0.000 2.481 195 Y HA 0.044 nan 4.550 nan 0.000 0.247 195 Y C 0.801 176.652 175.900 -0.081 0.000 1.151 195 Y CA 0.201 58.220 58.100 -0.134 0.000 1.238 195 Y CB -0.363 37.936 38.460 -0.269 0.000 1.179 195 Y HN 0.206 8.297 8.280 -0.315 0.000 0.524 196 V N -2.325 117.619 119.914 0.051 0.000 0.595 196 V HA -0.642 nan 4.120 nan 0.000 0.092 196 V C 0.528 176.658 176.094 0.060 0.000 1.786 196 V CA 2.976 65.311 62.300 0.059 0.000 3.384 196 V CB -1.182 30.695 31.823 0.090 0.000 0.670 196 V HN -0.354 7.748 8.190 -0.005 0.085 0.691 197 Q N -0.144 119.691 119.800 0.058 0.000 2.283 197 Q HA -0.082 nan 4.340 nan 0.000 0.301 197 Q C -0.321 175.707 176.000 0.047 0.000 1.063 197 Q CA 0.314 56.142 55.803 0.042 0.000 0.952 197 Q CB 0.468 29.215 28.738 0.016 0.000 1.166 197 Q HN -0.166 8.096 8.270 0.062 0.045 0.381 198 A N 2.871 125.716 122.820 0.041 0.000 2.235 198 A HA -0.041 nan 4.320 nan 0.000 0.208 198 A C -0.692 176.917 177.584 0.041 0.000 1.172 198 A CA 1.206 53.271 52.037 0.047 0.000 0.786 198 A CB 0.148 19.172 19.000 0.040 0.000 0.804 198 A HN 0.251 8.423 8.150 0.037 0.000 0.479 199 S N -3.085 112.629 115.700 0.024 0.000 2.750 199 S HA 0.159 nan 4.470 nan 0.000 0.276 199 S C -0.752 173.834 174.600 -0.025 0.000 1.165 199 S CA -0.468 57.737 58.200 0.009 0.000 1.047 199 S CB 0.692 63.898 63.200 0.010 0.000 1.056 199 S HN -0.829 7.419 8.310 0.019 0.074 0.481 200 G N 2.822 111.586 108.800 -0.060 0.000 2.588 200 G HA2 0.265 nan 3.960 nan 0.000 0.278 200 G HA3 0.265 nan 3.960 nan 0.000 0.278 200 G C -1.981 172.861 174.900 -0.096 0.000 1.307 200 G CA -0.419 44.601 45.100 -0.134 0.000 1.016 200 G HN 0.135 8.400 8.290 -0.042 0.000 0.503 201 R N -1.903 118.529 120.500 -0.113 0.000 2.633 201 R HA 0.260 nan 4.340 nan 0.000 0.255 201 R C -2.203 174.041 176.300 -0.094 0.000 1.106 201 R CA 0.326 56.378 56.100 -0.079 0.000 0.959 201 R CB 3.212 33.481 30.300 -0.052 0.000 1.259 201 R HN -0.350 7.825 8.270 -0.158 0.000 0.453 202 V N 6.237 126.091 119.914 -0.099 0.000 2.531 202 V HA 0.665 nan 4.120 nan 0.000 0.301 202 V C -2.035 173.953 176.094 -0.177 0.000 1.034 202 V CA -0.965 61.250 62.300 -0.142 0.000 0.865 202 V CB 3.277 35.025 31.823 -0.125 0.000 0.995 202 V HN 0.642 8.782 8.190 -0.084 0.000 0.424 203 T N 9.353 123.780 114.554 -0.211 0.000 2.847 203 T HA 0.595 nan 4.350 nan 0.000 0.291 203 T C -1.976 172.540 174.700 -0.306 0.000 0.998 203 T CA -0.439 61.537 62.100 -0.206 0.000 0.967 203 T CB 1.217 70.012 68.868 -0.122 0.000 0.954 203 T HN 0.588 8.713 8.240 -0.191 0.000 0.441 204 V N 7.920 127.592 119.914 -0.403 0.000 2.448 204 V HA 0.816 nan 4.120 nan 0.000 0.295 204 V C -1.861 174.105 176.094 -0.213 0.000 1.025 204 V CA -1.707 60.320 62.300 -0.455 0.000 0.859 204 V CB 1.751 33.011 31.823 -0.938 0.000 0.988 204 V HN 0.866 8.854 8.190 -0.337 0.000 0.431 205 S N 6.156 121.767 115.700 -0.150 0.000 2.638 205 S HA 0.873 nan 4.470 nan 0.000 0.274 205 S C -1.354 173.215 174.600 -0.051 0.000 1.157 205 S CA -1.507 56.647 58.200 -0.077 0.000 0.826 205 S CB 3.346 66.505 63.200 -0.069 0.000 1.139 205 S HN 0.459 8.668 8.310 -0.168 0.000 0.474 206 T N -4.447 110.093 114.554 -0.023 0.000 2.693 206 T HA 0.594 nan 4.350 nan 0.000 0.278 206 T C 0.663 175.356 174.700 -0.010 0.000 0.994 206 T CA -1.548 60.547 62.100 -0.008 0.000 1.033 206 T CB 2.697 71.578 68.868 0.021 0.000 1.342 206 T HN 0.354 8.581 8.240 -0.020 0.000 0.538 207 R N -0.812 119.684 120.500 -0.006 0.000 2.148 207 R HA -0.167 nan 4.340 nan 0.000 0.227 207 R C 1.635 177.933 176.300 -0.003 0.000 1.103 207 R CA 2.749 58.844 56.100 -0.007 0.000 0.983 207 R CB 0.295 30.591 30.300 -0.007 0.000 0.874 207 R HN 0.337 9.091 8.270 -0.002 -0.485 0.451 208 R N -3.356 117.146 120.500 0.005 0.000 2.189 208 R HA -0.013 nan 4.340 nan 0.000 0.203 208 R C 0.042 176.345 176.300 0.005 0.000 1.012 208 R CA 1.045 57.150 56.100 0.008 0.000 1.015 208 R CB 0.773 31.084 30.300 0.019 0.000 0.938 208 R HN 0.005 8.246 8.270 0.009 0.034 0.472 209 S N -2.731 112.969 115.700 0.001 0.000 2.705 209 S HA 0.315 nan 4.470 nan 0.000 0.280 209 S C -2.230 172.361 174.600 -0.016 0.000 1.174 209 S CA -1.108 57.089 58.200 -0.006 0.000 0.823 209 S CB 2.561 65.760 63.200 -0.003 0.000 1.162 209 S HN -0.577 7.734 8.310 0.001 0.000 0.487 210 Q N -3.661 116.126 119.800 -0.022 0.000 2.426 210 Q HA 0.572 nan 4.340 nan 0.000 0.278 210 Q C -1.741 174.241 176.000 -0.031 0.000 1.007 210 Q CA -0.528 55.254 55.803 -0.034 0.000 0.850 210 Q CB 3.354 32.069 28.738 -0.039 0.000 1.427 210 Q HN 0.041 8.299 8.270 -0.021 0.000 0.391 211 Q N 0.480 120.259 119.800 -0.035 0.000 2.304 211 Q HA 0.399 nan 4.340 nan 0.000 0.270 211 Q C -1.872 174.092 176.000 -0.061 0.000 1.035 211 Q CA -0.452 55.338 55.803 -0.022 0.000 0.781 211 Q CB 4.442 33.223 28.738 0.072 0.000 1.261 211 Q HN 0.568 8.802 8.270 -0.060 0.000 0.444 212 T N 5.946 120.462 114.554 -0.065 0.000 2.786 212 T HA 0.710 nan 4.350 nan 0.000 0.283 212 T C -0.982 173.672 174.700 -0.076 0.000 0.992 212 T CA -0.699 61.355 62.100 -0.077 0.000 0.954 212 T CB 0.687 69.519 68.868 -0.059 0.000 0.934 212 T HN 0.081 8.288 8.240 -0.054 0.000 0.440 213 I N 6.494 127.012 120.570 -0.087 0.000 2.474 213 I HA 0.347 nan 4.170 nan 0.000 0.294 213 I C -1.965 174.133 176.117 -0.031 0.000 1.005 213 I CA -1.580 59.673 61.300 -0.079 0.000 1.113 213 I CB 3.603 41.491 38.000 -0.188 0.000 1.289 213 I HN 0.929 9.087 8.210 -0.086 0.000 0.436 214 I N 0.253 120.828 120.570 0.008 0.000 2.493 214 I HA 0.660 nan 4.170 nan 0.000 0.298 214 I C -2.087 174.071 176.117 0.070 0.000 0.998 214 I CA -3.859 57.447 61.300 0.011 0.000 1.137 214 I CB 1.779 39.784 38.000 0.008 0.000 1.310 214 I HN -0.119 8.108 8.210 0.029 0.000 0.445 215 P HA 0.080 nan 4.420 nan 0.000 0.273 215 P C -2.211 175.239 177.300 0.251 0.000 1.250 215 P CA -0.451 62.736 63.100 0.145 0.000 0.793 215 P CB 0.788 32.468 31.700 -0.033 0.000 1.011 216 N N -1.265 117.692 118.700 0.428 0.000 2.480 216 N HA 0.276 nan 4.740 nan 0.000 0.289 216 N C -0.885 174.684 175.510 0.099 0.000 1.073 216 N CA -0.510 52.616 53.050 0.127 0.000 0.885 216 N CB 3.195 41.661 38.487 -0.036 0.000 1.421 216 N HN 0.183 9.175 8.380 1.020 0.000 0.503 217 I N 2.546 123.162 120.570 0.076 0.000 2.519 217 I HA 0.253 nan 4.170 nan 0.000 0.287 217 I C 0.204 176.348 176.117 0.044 0.000 1.047 217 I CA 0.577 61.919 61.300 0.070 0.000 1.381 217 I CB 0.572 38.616 38.000 0.074 0.000 1.417 217 I HN 0.424 8.673 8.210 0.065 0.000 0.540 218 G N 5.061 113.889 108.800 0.046 0.000 2.358 218 G HA2 -0.126 nan 3.960 nan 0.000 0.303 218 G HA3 -0.126 nan 3.960 nan 0.000 0.303 218 G C -2.660 172.266 174.900 0.043 0.000 1.537 218 G CA -0.353 44.768 45.100 0.036 0.000 0.928 218 G HN -0.109 8.216 8.290 0.058 0.000 0.656 219 S N 0.554 116.283 115.700 0.048 0.000 2.523 219 S HA 0.519 nan 4.470 nan 0.000 0.275 219 S C -0.531 174.098 174.600 0.048 0.000 1.281 219 S CA -0.332 57.905 58.200 0.063 0.000 1.050 219 S CB 0.828 64.073 63.200 0.075 0.000 0.937 219 S HN 0.018 8.353 8.310 0.043 0.000 0.492 220 R N 4.120 124.653 120.500 0.055 0.000 2.797 220 R HA 0.584 nan 4.340 nan 0.000 0.251 220 R C -2.260 174.085 176.300 0.075 0.000 1.107 220 R CA -2.908 53.218 56.100 0.042 0.000 1.084 220 R CB -0.063 30.251 30.300 0.023 0.000 1.205 220 R HN -0.315 7.995 8.270 0.066 0.000 0.515 221 P HA -0.055 nan 4.420 nan 0.000 0.268 221 P C -0.682 176.720 177.300 0.169 0.000 1.205 221 P CA -0.526 62.641 63.100 0.112 0.000 0.771 221 P CB 0.450 32.193 31.700 0.071 0.000 0.858 222 W N 3.793 125.087 121.300 -0.009 0.000 2.520 222 W HA -0.185 nan 4.660 nan 0.000 0.337 222 W C -1.781 174.726 176.519 -0.020 0.000 1.406 222 W CA 1.526 58.864 57.345 -0.011 0.000 1.318 222 W CB 0.344 29.799 29.460 -0.008 0.000 1.338 222 W HN -0.024 8.375 8.180 0.365 0.000 0.570 223 V N 9.496 129.349 119.914 -0.100 0.000 2.525 223 V HA 0.199 nan 4.120 nan 0.000 0.299 223 V C -0.220 175.708 176.094 -0.277 0.000 1.034 223 V CA -1.393 60.843 62.300 -0.107 0.000 0.863 223 V CB 2.659 34.440 31.823 -0.071 0.000 0.999 223 V HN 0.502 8.553 8.190 -0.232 0.000 0.423 224 R N 5.630 126.004 120.500 -0.210 0.000 3.322 224 R HA -0.312 nan 4.340 nan 0.000 0.253 224 R C -0.528 175.511 176.300 -0.436 0.000 0.987 224 R CA 0.817 56.780 56.100 -0.228 0.000 0.666 224 R CB -1.532 28.673 30.300 -0.158 0.000 1.072 224 R HN 0.905 9.123 8.270 -0.086 0.000 0.447 225 G N -6.526 101.757 108.800 -0.863 0.000 2.205 225 G HA2 -0.393 nan 3.960 nan 0.000 0.261 225 G HA3 -0.393 nan 3.960 nan 0.000 0.261 225 G C -1.145 172.795 174.900 -1.599 0.000 0.980 225 G CA 0.042 44.333 45.100 -1.349 0.000 0.632 225 G HN -0.128 7.587 8.290 -0.935 0.014 0.533 226 L N -1.127 119.481 121.223 -1.025 0.000 2.333 226 L HA 0.347 nan 4.340 nan 0.000 0.269 226 L C -0.028 176.646 176.870 -0.327 0.000 1.010 226 L CA -1.259 53.227 54.840 -0.591 0.000 0.818 226 L CB 2.283 44.068 42.059 -0.456 0.000 1.306 226 L HN -0.346 7.195 8.230 -0.836 0.188 0.430 227 S N 0.529 116.170 115.700 -0.098 0.000 2.539 227 S HA 0.047 nan 4.470 nan 0.000 0.221 227 S C -0.410 174.222 174.600 0.053 0.000 0.987 227 S CA 0.669 58.893 58.200 0.039 0.000 0.929 227 S CB 0.761 64.038 63.200 0.128 0.000 0.832 227 S HN 0.596 8.859 8.310 -0.077 0.000 0.492 228 S N 2.965 118.709 115.700 0.073 0.000 2.681 228 S HA 0.450 nan 4.470 nan 0.000 0.270 228 S C -0.567 174.138 174.600 0.175 0.000 1.209 228 S CA 0.181 58.457 58.200 0.127 0.000 0.988 228 S CB 1.127 64.474 63.200 0.245 0.000 1.006 228 S HN -0.237 8.108 8.310 0.057 0.000 0.558 229 R N -2.546 118.077 120.500 0.205 0.000 2.739 229 R HA 0.711 nan 4.340 nan 0.000 0.271 229 R C -2.031 174.440 176.300 0.286 0.000 1.010 229 R CA -2.232 54.036 56.100 0.281 0.000 0.897 229 R CB 4.513 34.932 30.300 0.199 0.000 1.236 229 R HN -0.130 8.190 8.270 0.084 0.000 0.466 230 I N -3.632 117.116 120.570 0.296 0.000 2.569 230 I HA 0.808 nan 4.170 nan 0.000 0.296 230 I C -1.533 174.682 176.117 0.163 0.000 1.028 230 I CA -2.235 59.148 61.300 0.138 0.000 1.082 230 I CB 3.023 41.044 38.000 0.035 0.000 1.264 230 I HN 0.230 8.661 8.210 0.369 0.000 0.429 231 S N 3.421 119.185 115.700 0.107 0.000 2.475 231 S HA 0.655 nan 4.470 nan 0.000 0.298 231 S C -0.994 173.505 174.600 -0.170 0.000 1.119 231 S CA -0.998 57.219 58.200 0.028 0.000 1.085 231 S CB 1.435 64.712 63.200 0.128 0.000 1.028 231 S HN 0.094 8.424 8.310 0.034 0.000 0.489 232 I N 3.933 124.317 120.570 -0.310 0.000 2.396 232 I HA 0.378 nan 4.170 nan 0.000 0.292 232 I C -1.467 174.197 176.117 -0.756 0.000 0.999 232 I CA -1.356 59.706 61.300 -0.396 0.000 1.310 232 I CB -0.202 37.631 38.000 -0.279 0.000 1.404 232 I HN 0.269 8.347 8.210 -0.220 0.000 0.496 233 Y N 3.962 123.904 120.300 -0.597 0.000 2.634 233 Y HA 0.304 nan 4.550 nan 0.000 0.340 233 Y C -1.956 173.525 175.900 -0.699 0.000 1.058 233 Y CA -1.713 55.888 58.100 -0.832 0.000 1.081 233 Y CB 4.591 42.040 38.460 -1.685 0.000 1.295 233 Y HN 0.581 8.521 8.280 -0.567 0.000 0.487 234 W N -3.429 117.679 121.300 -0.320 0.000 3.107 234 W HA 0.699 nan 4.660 nan 0.000 0.331 234 W C -2.106 174.555 176.519 0.237 0.000 1.204 234 W CA -2.013 55.307 57.345 -0.041 0.000 1.184 234 W CB 3.226 32.666 29.460 -0.034 0.000 1.421 234 W HN -0.014 7.855 8.180 -0.519 0.000 0.544 235 T N 2.464 117.367 114.554 0.581 0.000 2.991 235 T HA 0.309 nan 4.350 nan 0.000 0.303 235 T C -1.805 173.206 174.700 0.519 0.000 1.015 235 T CA -0.229 62.133 62.100 0.438 0.000 1.007 235 T CB 2.707 71.858 68.868 0.473 0.000 1.034 235 T HN 0.640 9.302 8.240 0.703 0.000 0.446 236 I N 4.943 125.765 120.570 0.421 0.000 2.385 236 I HA 0.672 nan 4.170 nan 0.000 0.294 236 I C -0.746 175.538 176.117 0.279 0.000 0.988 236 I CA -0.421 61.099 61.300 0.366 0.000 1.265 236 I CB 1.761 39.968 38.000 0.346 0.000 1.388 236 I HN 0.178 8.576 8.210 0.314 0.000 0.480 237 V N 8.086 128.150 119.914 0.250 0.000 2.409 237 V HA 0.272 nan 4.120 nan 0.000 0.291 237 V C -1.196 174.953 176.094 0.093 0.000 1.020 237 V CA -1.545 60.866 62.300 0.184 0.000 0.848 237 V CB 1.738 33.718 31.823 0.261 0.000 0.990 237 V HN 0.923 9.147 8.190 0.232 0.106 0.430 238 K N 6.921 127.359 120.400 0.064 0.000 2.126 238 K HA 0.363 nan 4.320 nan 0.000 0.257 238 K C -2.410 174.175 176.600 -0.024 0.000 1.007 238 K CA -2.251 54.053 56.287 0.028 0.000 0.928 238 K CB 0.113 32.635 32.500 0.036 0.000 1.013 238 K HN 0.345 8.636 8.250 0.069 0.000 0.473 239 P HA -0.250 nan 4.420 nan 0.000 0.264 239 P C -0.585 176.673 177.300 -0.070 0.000 1.193 239 P CA 1.150 64.187 63.100 -0.105 0.000 0.763 239 P CB -0.291 31.349 31.700 -0.101 0.000 0.810 240 G N 4.288 113.038 108.800 -0.084 0.000 2.225 240 G HA2 -0.509 nan 3.960 nan 0.000 0.254 240 G HA3 -0.509 nan 3.960 nan 0.000 0.254 240 G C -0.783 174.091 174.900 -0.043 0.000 0.988 240 G CA 0.154 45.219 45.100 -0.059 0.000 0.625 240 G HN 0.492 8.713 8.290 -0.116 0.000 0.527 241 D N -0.159 120.221 120.400 -0.033 0.000 2.469 241 D HA 0.296 nan 4.640 nan 0.000 0.278 241 D C -1.647 174.641 176.300 -0.020 0.000 1.231 241 D CA -0.612 53.378 54.000 -0.016 0.000 1.075 241 D CB 2.954 43.758 40.800 0.006 0.000 1.121 241 D HN -0.374 7.906 8.370 -0.039 0.066 0.571 242 V N -1.925 117.982 119.914 -0.011 0.000 2.891 242 V HA 0.408 nan 4.120 nan 0.000 0.304 242 V C -1.979 174.103 176.094 -0.021 0.000 1.171 242 V CA -1.607 60.680 62.300 -0.021 0.000 0.943 242 V CB 3.305 35.107 31.823 -0.034 0.000 1.037 242 V HN -0.186 8.001 8.190 -0.004 0.000 0.427 243 L N 8.884 130.085 121.223 -0.038 0.000 2.312 243 L HA 0.558 nan 4.340 nan 0.000 0.281 243 L C -1.840 174.982 176.870 -0.080 0.000 1.070 243 L CA -0.704 54.085 54.840 -0.084 0.000 0.805 243 L CB 2.718 44.646 42.059 -0.218 0.000 1.174 243 L HN 0.439 8.542 8.230 -0.035 0.105 0.434 244 V N 7.563 127.423 119.914 -0.089 0.000 2.483 244 V HA 0.522 nan 4.120 nan 0.000 0.297 244 V C -1.436 174.592 176.094 -0.109 0.000 1.027 244 V CA -1.099 61.156 62.300 -0.075 0.000 0.855 244 V CB 2.063 33.849 31.823 -0.062 0.000 0.995 244 V HN 0.583 8.714 8.190 -0.099 0.000 0.424 245 I N 8.012 128.537 120.570 -0.076 0.000 2.339 245 I HA 0.487 nan 4.170 nan 0.000 0.290 245 I C -2.179 173.917 176.117 -0.034 0.000 0.994 245 I CA -0.903 60.328 61.300 -0.115 0.000 1.191 245 I CB 1.648 39.618 38.000 -0.050 0.000 1.343 245 I HN 0.721 8.918 8.210 -0.021 0.000 0.458 246 N N 8.411 127.064 118.700 -0.079 0.000 2.448 246 N HA 0.524 nan 4.740 nan 0.000 0.279 246 N C -2.458 173.035 175.510 -0.028 0.000 1.025 246 N CA -0.764 52.272 53.050 -0.024 0.000 0.898 246 N CB 3.229 41.693 38.487 -0.038 0.000 1.303 246 N HN 0.580 8.868 8.380 -0.155 0.000 0.495 247 S N 3.541 119.266 115.700 0.041 0.000 2.607 247 S HA 0.585 nan 4.470 nan 0.000 0.273 247 S C -2.561 172.127 174.600 0.148 0.000 1.148 247 S CA -1.375 56.852 58.200 0.045 0.000 0.833 247 S CB 2.943 66.160 63.200 0.029 0.000 1.130 247 S HN 0.466 8.725 8.310 0.088 0.104 0.470 248 N N 2.081 120.836 118.700 0.091 0.000 2.184 248 N HA 0.301 nan 4.740 nan 0.000 0.234 248 N C -1.193 174.231 175.510 -0.143 0.000 1.282 248 N CA -1.326 51.789 53.050 0.109 0.000 0.877 248 N CB 2.807 41.321 38.487 0.044 0.000 1.184 248 N HN -0.128 8.251 8.380 -0.003 0.000 0.510 249 G N -1.459 107.107 108.800 -0.389 0.000 2.352 249 G HA2 -0.063 nan 3.960 nan 0.000 0.303 249 G HA3 -0.063 nan 3.960 nan 0.000 0.303 249 G C -1.879 172.625 174.900 -0.660 0.000 1.593 249 G CA 0.185 44.767 45.100 -0.863 0.000 0.963 249 G HN -0.516 7.679 8.290 -0.158 0.000 0.685 250 N N -4.295 113.733 118.700 -1.120 0.000 2.936 250 N HA -0.464 nan 4.740 nan 0.000 0.236 250 N C -0.805 174.461 175.510 -0.406 0.000 0.930 250 N CA 1.827 54.261 53.050 -1.028 0.000 0.966 250 N CB -0.633 37.469 38.487 -0.641 0.000 1.090 250 N HN 0.476 7.983 8.380 -1.454 0.000 0.592 251 L N -0.277 120.816 121.223 -0.217 0.000 2.410 251 L HA 0.120 nan 4.340 nan 0.000 0.273 251 L C -1.708 175.124 176.870 -0.063 0.000 1.152 251 L CA 0.997 55.778 54.840 -0.098 0.000 0.855 251 L CB 0.715 42.712 42.059 -0.103 0.000 1.129 251 L HN -0.843 7.212 8.230 -0.199 0.055 0.463 252 I N 7.333 127.891 120.570 -0.020 0.000 2.337 252 I HA 0.235 nan 4.170 nan 0.000 0.285 252 I C -1.269 174.865 176.117 0.028 0.000 1.041 252 I CA -2.446 58.857 61.300 0.005 0.000 1.199 252 I CB -1.528 36.494 38.000 0.037 0.000 1.370 252 I HN -0.032 8.205 8.210 0.045 0.000 0.470 253 A N 9.017 131.761 122.820 -0.127 0.000 2.351 253 A HA 0.396 nan 4.320 nan 0.000 0.257 253 A C -2.574 175.011 177.584 0.001 0.000 1.087 253 A CA -2.317 49.581 52.037 -0.230 0.000 0.798 253 A CB -0.203 18.334 19.000 -0.772 0.000 1.033 253 A HN 0.677 8.724 8.150 -0.172 0.000 0.488 254 P HA 0.239 nan 4.420 nan 0.000 0.277 254 P C -0.754 176.704 177.300 0.263 0.000 1.240 254 P CA -0.310 62.937 63.100 0.244 0.000 0.798 254 P CB 0.802 32.725 31.700 0.372 0.000 0.979 255 R N -1.577 119.216 120.500 0.488 0.000 2.362 255 R HA 0.189 nan 4.340 nan 0.000 0.227 255 R C -0.485 176.196 176.300 0.636 0.000 0.905 255 R CA 0.261 56.701 56.100 0.567 0.000 1.067 255 R CB 1.275 31.878 30.300 0.505 0.000 1.078 255 R HN -0.212 8.385 8.270 0.545 0.000 0.516 256 G N -3.171 105.988 108.800 0.598 0.000 2.404 256 G HA2 0.172 nan 3.960 nan 0.000 0.253 256 G HA3 0.172 nan 3.960 nan 0.000 0.253 256 G C -3.073 171.803 174.900 -0.041 0.000 1.253 256 G CA 0.281 45.479 45.100 0.162 0.000 0.917 256 G HN -0.545 8.125 8.290 0.710 0.046 0.480 257 Y N -4.647 115.256 120.300 -0.662 0.000 2.562 257 Y HA 0.973 nan 4.550 nan 0.000 0.343 257 Y C -1.913 173.643 175.900 -0.572 0.000 1.025 257 Y CA -3.510 54.243 58.100 -0.579 0.000 1.082 257 Y CB 2.506 40.576 38.460 -0.650 0.000 1.264 257 Y HN -0.185 7.451 8.280 -1.073 0.000 0.478 258 F N 0.426 120.444 119.950 0.113 0.000 2.397 258 F HA 0.528 nan 4.527 nan 0.000 0.331 258 F C -0.687 175.229 175.800 0.193 0.000 1.090 258 F CA -0.823 57.265 58.000 0.147 0.000 1.065 258 F CB 2.313 41.420 39.000 0.178 0.000 1.184 258 F HN 0.529 9.105 8.300 0.460 0.000 0.499 259 K N 0.376 120.938 120.400 0.269 0.000 2.098 259 K HA 0.668 nan 4.320 nan 0.000 0.258 259 K C -0.962 175.692 176.600 0.089 0.000 0.973 259 K CA -1.297 55.102 56.287 0.186 0.000 0.898 259 K CB 1.556 34.023 32.500 -0.055 0.000 1.057 259 K HN 0.214 8.573 8.250 0.182 0.000 0.447 260 M N 2.197 121.835 119.600 0.063 0.000 2.363 260 M HA 0.268 nan 4.480 nan 0.000 0.343 260 M C -0.630 175.654 176.300 -0.027 0.000 1.165 260 M CA -0.221 55.093 55.300 0.023 0.000 1.046 260 M CB 2.232 34.865 32.600 0.056 0.000 1.648 260 M HN -0.386 7.966 8.290 0.103 0.000 0.452 261 R N -0.673 119.793 120.500 -0.057 0.000 2.987 261 R HA 0.404 nan 4.340 nan 0.000 0.248 261 R C -0.984 175.285 176.300 -0.051 0.000 1.264 261 R CA -1.631 54.433 56.100 -0.060 0.000 1.026 261 R CB 2.004 32.248 30.300 -0.094 0.000 1.286 261 R HN 0.057 8.285 8.270 -0.070 0.000 0.483 262 T N 1.931 116.460 114.554 -0.041 0.000 2.815 262 T HA 0.341 nan 4.350 nan 0.000 0.289 262 T C -1.090 173.590 174.700 -0.033 0.000 1.000 262 T CA -0.282 61.801 62.100 -0.027 0.000 0.958 262 T CB 0.448 69.311 68.868 -0.009 0.000 0.944 262 T HN 0.137 8.352 8.240 -0.041 0.000 0.442 263 G N 4.254 113.035 108.800 -0.031 0.000 2.664 263 G HA2 0.311 nan 3.960 nan 0.000 0.303 263 G HA3 0.311 nan 3.960 nan 0.000 0.303 263 G C -1.810 173.092 174.900 0.003 0.000 1.243 263 G CA 0.324 45.410 45.100 -0.023 0.000 0.826 263 G HN 0.074 8.346 8.290 -0.030 0.000 0.498 264 K N -0.668 119.750 120.400 0.029 0.000 2.570 264 K HA 0.187 nan 4.320 nan 0.000 0.210 264 K C -0.146 176.565 176.600 0.184 0.000 1.048 264 K CA -0.188 56.144 56.287 0.075 0.000 1.167 264 K CB -0.586 31.949 32.500 0.058 0.000 0.892 264 K HN 0.321 8.584 8.250 0.023 0.000 0.480 265 S N 1.069 116.834 115.700 0.109 0.000 2.632 265 S HA 0.235 nan 4.470 nan 0.000 0.271 265 S C -0.518 174.200 174.600 0.196 0.000 1.260 265 S CA 0.276 58.556 58.200 0.133 0.000 1.010 265 S CB 0.834 63.990 63.200 -0.073 0.000 0.965 265 S HN -0.326 7.928 8.310 0.031 0.075 0.534 266 S N 0.291 116.118 115.700 0.212 0.000 2.703 266 S HA 0.301 nan 4.470 nan 0.000 0.273 266 S C -2.483 172.171 174.600 0.090 0.000 1.178 266 S CA -1.031 57.261 58.200 0.152 0.000 0.838 266 S CB 1.925 65.242 63.200 0.195 0.000 1.178 266 S HN 0.148 8.582 8.310 0.207 0.000 0.494 267 I N -0.241 120.336 120.570 0.012 0.000 2.892 267 I HA 0.761 nan 4.170 nan 0.000 0.306 267 I C -2.313 173.781 176.117 -0.038 0.000 1.078 267 I CA -2.255 59.019 61.300 -0.044 0.000 1.032 267 I CB 3.926 41.851 38.000 -0.126 0.000 1.229 267 I HN -0.052 8.170 8.210 0.021 0.000 0.435 268 M N 6.343 125.923 119.600 -0.034 0.000 2.371 268 M HA 0.386 nan 4.480 nan 0.000 0.287 268 M C -2.375 173.914 176.300 -0.018 0.000 1.149 268 M CA -0.683 54.601 55.300 -0.026 0.000 0.929 268 M CB 4.342 36.921 32.600 -0.035 0.000 1.683 268 M HN 0.876 9.155 8.290 -0.018 0.000 0.470 269 R N 4.176 124.668 120.500 -0.014 0.000 2.229 269 R HA 0.634 nan 4.340 nan 0.000 0.328 269 R C -1.314 174.980 176.300 -0.011 0.000 1.009 269 R CA -0.283 55.810 56.100 -0.011 0.000 0.864 269 R CB 1.032 31.326 30.300 -0.011 0.000 1.085 269 R HN 0.368 8.630 8.270 -0.013 0.000 0.453 270 S N 3.412 119.105 115.700 -0.012 0.000 2.548 270 S HA 0.157 nan 4.470 nan 0.000 0.278 270 S C -1.444 173.151 174.600 -0.009 0.000 1.150 270 S CA -0.618 57.577 58.200 -0.009 0.000 0.907 270 S CB 1.885 65.079 63.200 -0.010 0.000 1.108 270 S HN 0.492 8.794 8.310 -0.014 0.000 0.459 271 D N 6.181 126.580 120.400 -0.002 0.000 2.368 271 D HA 0.128 nan 4.640 nan 0.000 0.218 271 D C -0.242 176.059 176.300 0.001 0.000 1.112 271 D CA -0.016 53.984 54.000 0.000 0.000 0.834 271 D CB -0.077 40.727 40.800 0.006 0.000 0.953 271 D HN 0.325 8.696 8.370 0.000 0.000 0.505 272 A N 1.597 124.417 122.820 0.001 0.000 2.462 272 A HA 0.161 nan 4.320 nan 0.000 0.243 272 A C -2.032 175.552 177.584 0.000 0.000 1.076 272 A CA -1.161 50.878 52.037 0.004 0.000 0.773 272 A CB -0.319 18.686 19.000 0.008 0.000 1.010 272 A HN -0.436 7.641 8.150 -0.001 0.072 0.493 273 P HA 0.075 nan 4.420 nan 0.000 0.276 273 P C -1.419 175.881 177.300 0.001 0.000 1.230 273 P CA 0.145 63.246 63.100 0.002 0.000 0.776 273 P CB 0.345 32.048 31.700 0.005 0.000 0.888 274 I N 2.297 122.865 120.570 -0.004 0.000 2.532 274 I HA 0.401 nan 4.170 nan 0.000 0.292 274 I C -0.433 175.686 176.117 0.003 0.000 1.014 274 I CA 0.382 61.681 61.300 -0.001 0.000 1.340 274 I CB 1.369 39.362 38.000 -0.011 0.000 1.422 274 I HN 0.277 8.483 8.210 -0.006 0.000 0.528 275 D N 5.898 126.303 120.400 0.008 0.000 2.596 275 D HA 0.244 nan 4.640 nan 0.000 0.262 275 D C -2.092 174.214 176.300 0.009 0.000 1.210 275 D CA -1.711 52.294 54.000 0.008 0.000 0.873 275 D CB 4.321 45.127 40.800 0.010 0.000 1.408 275 D HN 0.179 8.556 8.370 0.012 0.000 0.441 276 T N 2.569 117.128 114.554 0.007 0.000 2.733 276 T HA 0.527 nan 4.350 nan 0.000 0.294 276 T C -0.532 174.172 174.700 0.007 0.000 0.956 276 T CA -0.828 61.276 62.100 0.007 0.000 0.987 276 T CB -0.660 68.211 68.868 0.004 0.000 0.920 276 T HN 0.111 8.355 8.240 0.007 0.000 0.470 277 c N 4.296 122.901 118.600 0.008 0.000 3.253 277 c HA 0.311 nan 4.570 nan 0.000 0.342 277 c C -2.235 171.858 174.090 0.006 0.000 1.306 277 c CA -2.102 54.232 56.329 0.008 0.000 1.207 277 c CB 2.188 44.706 42.510 0.012 0.000 1.479 277 c HN 0.002 8.421 8.230 0.009 -0.183 0.469 278 I N -1.592 118.979 120.570 0.001 0.000 2.392 278 I HA 0.520 nan 4.170 nan 0.000 0.295 278 I C -1.742 174.377 176.117 0.003 0.000 0.985 278 I CA -1.543 59.752 61.300 -0.007 0.000 1.221 278 I CB 2.017 40.006 38.000 -0.018 0.000 1.366 278 I HN -0.017 8.194 8.210 0.003 0.000 0.467 279 S N 5.722 121.427 115.700 0.009 0.000 2.584 279 S HA 0.187 nan 4.470 nan 0.000 0.280 279 S C -1.209 173.426 174.600 0.059 0.000 1.162 279 S CA -0.151 58.070 58.200 0.035 0.000 0.951 279 S CB 1.237 64.469 63.200 0.054 0.000 1.108 279 S HN 0.391 8.594 8.310 -0.002 0.105 0.464 280 E N 6.355 126.595 120.200 0.066 0.000 2.216 280 E HA -0.005 nan 4.350 nan 0.000 0.192 280 E C -0.572 176.169 176.600 0.235 0.000 0.988 280 E CA 2.119 58.602 56.400 0.138 0.000 0.834 280 E CB 0.637 30.391 29.700 0.090 0.000 0.772 280 E HN 0.369 8.756 8.360 0.046 0.000 0.479 281 c N -0.542 118.146 118.600 0.146 0.000 2.273 281 c HA 0.581 nan 4.570 nan 0.000 0.328 281 c C -1.391 172.782 174.090 0.138 0.000 1.275 281 c CA -1.820 54.583 56.329 0.124 0.000 1.704 281 c CB -0.179 42.378 42.510 0.078 0.000 2.326 281 c HN -0.544 7.752 8.230 0.111 0.000 0.517 282 I N 9.519 130.187 120.570 0.163 0.000 2.493 282 I HA 0.469 nan 4.170 nan 0.000 0.298 282 I C -1.665 174.519 176.117 0.112 0.000 0.998 282 I CA -1.037 60.350 61.300 0.145 0.000 1.137 282 I CB 3.653 41.759 38.000 0.177 0.000 1.310 282 I HN 0.814 9.128 8.210 0.173 0.000 0.445 283 T N 6.884 121.486 114.554 0.080 0.000 2.906 283 T HA 0.511 nan 4.350 nan 0.000 0.295 283 T C -1.468 173.256 174.700 0.041 0.000 1.061 283 T CA -2.606 59.529 62.100 0.059 0.000 1.000 283 T CB 1.790 70.695 68.868 0.062 0.000 1.103 283 T HN -0.224 8.060 8.240 0.074 0.000 0.486 284 P HA -0.042 nan 4.420 nan 0.000 0.222 284 P C 0.133 177.443 177.300 0.016 0.000 1.147 284 P CA 1.872 64.979 63.100 0.013 0.000 0.790 284 P CB 0.193 31.895 31.700 0.002 0.000 0.780 285 N N -1.997 116.717 118.700 0.024 0.000 2.449 285 N HA -0.036 nan 4.740 nan 0.000 0.191 285 N C -0.245 175.283 175.510 0.030 0.000 1.161 285 N CA 0.279 53.345 53.050 0.026 0.000 0.863 285 N CB 0.171 38.678 38.487 0.034 0.000 0.980 285 N HN 0.190 8.570 8.380 0.026 0.016 0.458 286 G N -1.947 106.873 108.800 0.033 0.000 2.497 286 G HA2 -0.266 nan 3.960 nan 0.000 0.686 286 G HA3 -0.266 nan 3.960 nan 0.000 0.686 286 G C -1.398 173.530 174.900 0.048 0.000 1.288 286 G CA -0.809 44.313 45.100 0.035 0.000 0.899 286 G HN -0.218 7.918 8.290 0.033 0.173 0.608 287 S N 1.694 117.425 115.700 0.052 0.000 2.584 287 S HA 0.550 nan 4.470 nan 0.000 0.270 287 S C -0.401 174.232 174.600 0.055 0.000 1.346 287 S CA 1.845 60.083 58.200 0.063 0.000 1.018 287 S CB 0.729 63.968 63.200 0.064 0.000 0.899 287 S HN 0.229 8.452 8.310 0.046 0.114 0.542 288 I N -4.925 115.681 120.570 0.059 0.000 2.969 288 I HA 0.765 nan 4.170 nan 0.000 0.307 288 I C -2.739 173.405 176.117 0.046 0.000 1.149 288 I CA -4.008 57.323 61.300 0.051 0.000 1.008 288 I CB 2.641 40.676 38.000 0.058 0.000 1.232 288 I HN -0.195 8.056 8.210 0.069 0.000 0.435 289 P HA 0.170 nan 4.420 nan 0.000 0.292 289 P C -1.054 176.258 177.300 0.020 0.000 1.287 289 P CA -0.551 62.565 63.100 0.026 0.000 0.800 289 P CB 0.719 32.431 31.700 0.019 0.000 0.945 290 N N 2.303 121.012 118.700 0.015 0.000 2.389 290 N HA -0.088 nan 4.740 nan 0.000 0.237 290 N C -0.569 174.931 175.510 -0.017 0.000 1.148 290 N CA 0.005 53.056 53.050 0.001 0.000 0.854 290 N CB -1.317 37.172 38.487 0.005 0.000 1.115 290 N HN 0.355 8.745 8.380 0.017 0.000 0.492 291 D N -2.930 117.462 120.400 -0.013 0.000 2.162 291 D HA -0.178 nan 4.640 nan 0.000 0.203 291 D C 0.178 176.454 176.300 -0.041 0.000 0.967 291 D CA 1.150 55.137 54.000 -0.022 0.000 0.840 291 D CB -0.103 40.691 40.800 -0.011 0.000 0.972 291 D HN 0.144 8.412 8.370 -0.004 0.099 0.482 292 K N -0.166 120.210 120.400 -0.040 0.000 2.107 292 K HA 0.226 nan 4.320 nan 0.000 0.251 292 K C -1.218 175.294 176.600 -0.147 0.000 1.012 292 K CA -1.856 54.391 56.287 -0.066 0.000 0.920 292 K CB 0.392 32.879 32.500 -0.022 0.000 1.033 292 K HN -0.471 7.765 8.250 -0.022 0.000 0.478 293 P HA 0.126 nan 4.420 nan 0.000 0.227 293 P C -1.341 175.521 177.300 -0.729 0.000 1.161 293 P CA 1.068 63.806 63.100 -0.604 0.000 0.788 293 P CB 0.868 32.013 31.700 -0.926 0.000 0.822 294 F N -2.696 117.249 119.950 -0.008 0.000 2.603 294 F HA 0.671 nan 4.527 nan 0.000 0.317 294 F C -2.241 173.547 175.800 -0.020 0.000 1.066 294 F CA -1.933 56.055 58.000 -0.020 0.000 0.941 294 F CB 3.612 42.585 39.000 -0.045 0.000 1.291 294 F HN -0.478 7.730 8.300 -0.152 0.000 0.472 295 Q N -0.772 119.130 119.800 0.170 0.000 2.456 295 Q HA 0.585 nan 4.340 nan 0.000 0.284 295 Q C -2.051 173.960 176.000 0.018 0.000 1.061 295 Q CA -1.325 54.539 55.803 0.102 0.000 0.799 295 Q CB 3.186 31.999 28.738 0.126 0.000 1.445 295 Q HN 0.781 9.072 8.270 0.184 0.090 0.411 296 N N 0.669 119.388 118.700 0.031 0.000 2.241 296 N HA 0.167 nan 4.740 nan 0.000 0.238 296 N C -0.018 175.603 175.510 0.184 0.000 1.244 296 N CA -0.314 52.722 53.050 -0.022 0.000 0.880 296 N CB 1.446 39.891 38.487 -0.069 0.000 1.179 296 N HN 0.323 8.743 8.380 0.066 0.000 0.513 297 V N 0.356 120.397 119.914 0.211 0.000 2.331 297 V HA -0.022 nan 4.120 nan 0.000 0.242 297 V C -0.210 175.999 176.094 0.191 0.000 1.034 297 V CA 2.976 65.376 62.300 0.166 0.000 1.027 297 V CB 0.659 32.552 31.823 0.116 0.000 0.667 297 V HN 0.402 9.020 8.190 0.213 -0.300 0.457 298 N N -2.868 115.947 118.700 0.192 0.000 2.504 298 N HA 0.028 nan 4.740 nan 0.000 0.268 298 N C -1.747 173.618 175.510 -0.242 0.000 1.184 298 N CA -0.491 52.552 53.050 -0.012 0.000 0.875 298 N CB 2.616 41.096 38.487 -0.010 0.000 1.630 298 N HN -0.559 8.219 8.380 0.248 -0.250 0.486 299 K N 0.245 120.257 120.400 -0.647 0.000 2.486 299 K HA -0.062 nan 4.320 nan 0.000 0.194 299 K C -0.225 176.234 176.600 -0.234 0.000 1.033 299 K CA 1.068 56.952 56.287 -0.673 0.000 1.004 299 K CB 0.046 32.120 32.500 -0.711 0.000 0.798 299 K HN 0.301 8.235 8.250 -0.527 0.000 0.495 300 I N 2.745 123.230 120.570 -0.143 0.000 2.315 300 I HA -0.049 nan 4.170 nan 0.000 0.291 300 I C -1.339 174.778 176.117 -0.001 0.000 1.006 300 I CA -0.090 61.178 61.300 -0.053 0.000 1.265 300 I CB 0.370 38.345 38.000 -0.042 0.000 1.387 300 I HN -0.499 7.853 8.210 -0.156 -0.236 0.475 301 T N 3.580 118.152 114.554 0.030 0.000 2.864 301 T HA 0.425 nan 4.350 nan 0.000 0.299 301 T C -2.480 172.283 174.700 0.106 0.000 1.166 301 T CA -2.031 60.108 62.100 0.064 0.000 1.007 301 T CB 2.914 71.813 68.868 0.053 0.000 1.219 301 T HN -0.072 8.181 8.240 0.023 0.000 0.506 302 Y N 1.417 121.705 120.300 -0.021 0.000 2.421 302 Y HA 0.325 nan 4.550 nan 0.000 0.339 302 Y C -1.565 174.285 175.900 -0.082 0.000 0.996 302 Y CA -0.204 57.858 58.100 -0.062 0.000 1.046 302 Y CB 2.849 41.259 38.460 -0.083 0.000 1.226 302 Y HN 0.384 8.756 8.280 0.153 0.000 0.445 303 G N 5.607 114.002 108.800 -0.675 0.000 2.526 303 G HA2 -0.281 nan 3.960 nan 0.000 0.250 303 G HA3 -0.281 nan 3.960 nan 0.000 0.250 303 G C -2.246 172.567 174.900 -0.145 0.000 1.289 303 G CA -0.577 44.284 45.100 -0.399 0.000 0.947 303 G HN 0.050 7.851 8.290 -0.816 0.000 0.517 304 A N 1.748 124.557 122.820 -0.019 0.000 2.539 304 A HA 0.236 nan 4.320 nan 0.000 0.306 304 A C -1.035 176.552 177.584 0.005 0.000 1.392 304 A CA -0.050 51.981 52.037 -0.010 0.000 1.060 304 A CB -0.608 18.398 19.000 0.011 0.000 1.134 304 A HN 0.022 8.209 8.150 0.061 0.000 0.542 305 c N 3.701 122.300 118.600 -0.001 0.000 2.667 305 c HA 0.384 nan 4.570 nan 0.000 0.323 305 c C -2.560 171.541 174.090 0.018 0.000 1.214 305 c CA -2.924 53.418 56.329 0.021 0.000 1.721 305 c CB 1.122 43.654 42.510 0.038 0.000 2.275 305 c HN -0.111 8.110 8.230 -0.016 0.000 0.491 306 P HA 0.033 nan 4.420 nan 0.000 0.272 306 P C -1.812 175.540 177.300 0.087 0.000 1.223 306 P CA -0.567 62.541 63.100 0.014 0.000 0.784 306 P CB 0.586 32.295 31.700 0.015 0.000 0.923 307 K N 1.631 122.103 120.400 0.120 0.000 2.379 307 K HA -0.031 nan 4.320 nan 0.000 0.284 307 K C 0.002 176.763 176.600 0.268 0.000 1.044 307 K CA 0.149 56.566 56.287 0.217 0.000 0.974 307 K CB 0.673 33.349 32.500 0.294 0.000 0.962 307 K HN 0.020 8.298 8.250 0.047 0.000 0.474 308 Y N 3.999 124.368 120.300 0.116 0.000 2.497 308 Y HA 0.047 nan 4.550 nan 0.000 0.334 308 Y C -1.044 174.896 175.900 0.067 0.000 1.199 308 Y CA 1.616 59.768 58.100 0.086 0.000 1.425 308 Y CB 0.643 39.134 38.460 0.053 0.000 1.291 308 Y HN -0.070 8.397 8.280 0.312 0.000 0.562 309 V N 6.501 125.938 119.914 -0.795 0.000 3.049 309 V HA 0.195 nan 4.120 nan 0.000 0.309 309 V C -1.183 174.478 176.094 -0.722 0.000 1.148 309 V CA -0.903 61.072 62.300 -0.541 0.000 0.990 309 V CB 3.781 35.391 31.823 -0.354 0.000 1.039 309 V HN -0.015 7.413 8.190 -1.270 0.000 0.430 310 K N 0.954 121.138 120.400 -0.359 0.000 2.167 310 K HA -0.118 nan 4.320 nan 0.000 0.203 310 K C -0.640 175.849 176.600 -0.184 0.000 1.052 310 K CA 1.664 57.823 56.287 -0.214 0.000 0.956 310 K CB 0.199 32.647 32.500 -0.086 0.000 0.735 310 K HN 0.526 8.621 8.250 -0.259 0.000 0.451 311 Q N -0.816 118.870 119.800 -0.190 0.000 2.364 311 Q HA -0.085 nan 4.340 nan 0.000 0.267 311 Q C -0.794 175.139 176.000 -0.113 0.000 0.999 311 Q CA 0.769 56.491 55.803 -0.134 0.000 0.886 311 Q CB 0.478 29.132 28.738 -0.139 0.000 1.243 311 Q HN -0.414 7.719 8.270 -0.229 0.000 0.415 312 N N -2.230 116.431 118.700 -0.066 0.000 2.254 312 N HA -0.061 nan 4.740 nan 0.000 0.190 312 N C -1.240 174.257 175.510 -0.021 0.000 1.107 312 N CA 0.182 53.208 53.050 -0.040 0.000 0.869 312 N CB 0.833 39.309 38.487 -0.019 0.000 0.983 312 N HN 0.083 8.431 8.380 -0.054 0.000 0.487 313 T N -0.451 114.088 114.554 -0.025 0.000 3.032 313 T HA 0.321 nan 4.350 nan 0.000 0.312 313 T C -2.510 172.183 174.700 -0.013 0.000 1.078 313 T CA -0.266 61.829 62.100 -0.008 0.000 1.028 313 T CB 1.199 70.064 68.868 -0.004 0.000 1.091 313 T HN -0.893 7.325 8.240 -0.037 0.000 0.457 314 L N 6.131 127.360 121.223 0.010 0.000 2.504 314 L HA 0.464 nan 4.340 nan 0.000 0.265 314 L C -1.806 175.086 176.870 0.037 0.000 0.975 314 L CA -0.294 54.553 54.840 0.013 0.000 0.864 314 L CB 3.555 45.619 42.059 0.009 0.000 1.212 314 L HN 0.676 9.287 8.230 0.028 -0.364 0.416 315 K N 3.499 123.913 120.400 0.023 0.000 2.211 315 K HA 0.483 nan 4.320 nan 0.000 0.275 315 K C -1.198 175.419 176.600 0.027 0.000 1.024 315 K CA -0.972 55.330 56.287 0.025 0.000 0.887 315 K CB 1.054 33.562 32.500 0.015 0.000 1.084 315 K HN -0.000 8.257 8.250 0.012 0.000 0.463 316 L N 5.790 127.033 121.223 0.033 0.000 2.260 316 L HA 0.123 nan 4.340 nan 0.000 0.289 316 L C -1.613 175.270 176.870 0.022 0.000 1.057 316 L CA -1.451 53.407 54.840 0.031 0.000 0.811 316 L CB 1.983 44.065 42.059 0.037 0.000 1.184 316 L HN 0.759 9.010 8.230 0.035 0.000 0.429 317 A N 6.660 129.491 122.820 0.018 0.000 2.524 317 A HA -0.067 nan 4.320 nan 0.000 0.250 317 A C -0.154 177.440 177.584 0.018 0.000 1.078 317 A CA 0.878 52.924 52.037 0.016 0.000 0.761 317 A CB 0.105 19.113 19.000 0.012 0.000 1.012 317 A HN 0.337 8.498 8.150 0.017 0.000 0.500 318 T N -1.044 113.522 114.554 0.020 0.000 3.293 318 T HA 0.295 nan 4.350 nan 0.000 0.276 318 T C -0.279 174.441 174.700 0.033 0.000 1.003 318 T CA -0.896 61.218 62.100 0.023 0.000 0.916 318 T CB -0.079 68.802 68.868 0.021 0.000 1.134 318 T HN 0.396 8.533 8.240 0.020 0.115 0.530 319 G N 1.732 110.553 108.800 0.036 0.000 2.559 319 G HA2 0.231 nan 3.960 nan 0.000 0.291 319 G HA3 0.231 nan 3.960 nan 0.000 0.291 319 G C -2.084 172.844 174.900 0.046 0.000 1.424 319 G CA 0.146 45.282 45.100 0.060 0.000 0.786 319 G HN -0.799 7.442 8.290 0.027 0.065 0.485 320 M N -2.330 117.310 119.600 0.067 0.000 2.103 320 M HA 0.118 nan 4.480 nan 0.000 0.291 320 M C -0.519 175.789 176.300 0.014 0.000 1.216 320 M CA 0.879 56.194 55.300 0.025 0.000 1.132 320 M CB 1.083 33.691 32.600 0.013 0.000 1.396 320 M HN 0.164 8.530 8.290 0.127 0.000 0.479 321 R N -1.246 119.243 120.500 -0.018 0.000 2.590 321 R HA -0.202 nan 4.340 nan 0.000 0.274 321 R C -0.823 175.487 176.300 0.016 0.000 1.061 321 R CA 0.731 56.826 56.100 -0.008 0.000 1.081 321 R CB 0.523 30.810 30.300 -0.020 0.000 0.984 321 R HN 0.174 8.415 8.270 -0.048 0.000 0.448 322 N N 4.773 123.484 118.700 0.018 0.000 2.420 322 N HA -0.040 nan 4.740 nan 0.000 0.249 322 N C -0.921 174.616 175.510 0.045 0.000 1.033 322 N CA 0.164 53.227 53.050 0.022 0.000 0.944 322 N CB 0.588 39.070 38.487 -0.009 0.000 1.113 322 N HN -0.076 8.309 8.380 0.009 0.000 0.502 323 V N 6.362 126.332 119.914 0.094 0.000 2.260 323 V HA 0.314 nan 4.120 nan 0.000 0.263 323 V C -1.071 175.054 176.094 0.051 0.000 1.036 323 V CA -2.887 59.465 62.300 0.087 0.000 0.874 323 V CB -0.814 31.102 31.823 0.155 0.000 1.116 323 V HN 0.093 8.371 8.190 0.147 0.000 0.454 324 P HA 0.144 nan 4.420 nan 0.000 0.271 324 P C -0.285 177.011 177.300 -0.006 0.000 1.233 324 P CA -0.033 63.065 63.100 -0.003 0.000 0.789 324 P CB 2.215 33.910 31.700 -0.009 0.000 0.951 325 E N -0.440 119.752 120.200 -0.014 0.000 2.251 325 E HA -0.037 nan 4.350 nan 0.000 0.194 325 E C 0.104 176.699 176.600 -0.009 0.000 0.964 325 E CA 0.565 56.956 56.400 -0.014 0.000 0.868 325 E CB 0.314 30.001 29.700 -0.021 0.000 0.828 325 E HN 0.363 8.713 8.360 -0.018 0.000 0.481 326 K N 0.880 121.275 120.400 -0.009 0.000 2.159 326 K HA -0.134 nan 4.320 nan 0.000 0.242 326 K C 0.301 176.898 176.600 -0.005 0.000 1.043 326 K CA 0.300 56.583 56.287 -0.007 0.000 0.856 326 K CB 0.273 32.769 32.500 -0.007 0.000 1.072 326 K HN -0.156 8.088 8.250 -0.011 0.000 0.514 327 Q N 0.051 119.849 119.800 -0.004 0.000 2.388 327 Q HA -0.036 nan 4.340 nan 0.000 0.607 327 Q C -0.361 175.638 176.000 -0.002 0.000 1.050 327 Q CA 1.414 57.216 55.803 -0.002 0.000 0.662 327 Q CB -0.718 28.019 28.738 -0.002 0.000 4.101 327 Q HN 0.194 8.462 8.270 -0.004 0.000 0.292 328 T N 0.000 114.553 114.554 -0.002 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 328 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 328 T HN 0.000 8.239 8.240 -0.002 0.000 0.658