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_E 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 1.190 121.590 120.400 0.000 0.000 2.425 2 D HA 0.183 nan 4.640 nan 0.000 0.247 2 D C -1.338 174.962 176.300 0.000 0.000 1.147 2 D CA 0.620 54.620 54.000 0.000 0.000 0.879 2 D CB 0.641 41.441 40.800 0.000 0.000 1.179 2 D HN -0.110 8.260 8.370 0.000 0.000 0.456 3 L N 5.785 127.008 121.223 0.000 0.000 2.295 3 L HA 0.312 nan 4.340 nan 0.000 0.281 3 L C -1.196 175.674 176.870 0.000 0.000 1.018 3 L CA -1.236 53.604 54.840 0.000 0.000 0.841 3 L CB 1.318 43.377 42.059 0.000 0.000 1.218 3 L HN 0.318 8.548 8.230 0.000 0.000 0.424 4 P HA -0.150 nan 4.420 nan 0.000 0.217 4 P C 1.356 178.656 177.300 0.000 0.000 1.148 4 P CA 0.760 63.860 63.100 0.000 0.000 0.828 4 P CB 0.469 32.169 31.700 0.000 0.000 0.783 5 G N -2.159 106.641 108.800 0.000 0.000 4.754 5 G HA2 -0.330 nan 3.960 nan 0.000 0.222 5 G HA3 -0.330 nan 3.960 nan 0.000 0.222 5 G C 0.391 175.291 174.900 0.000 0.000 1.377 5 G CA 0.672 45.772 45.100 0.000 0.000 0.942 5 G HN 0.057 8.322 8.290 0.000 0.025 0.671 6 N N 1.124 119.824 118.700 0.000 0.000 2.340 6 N HA 0.019 nan 4.740 nan 0.000 0.287 6 N C -0.707 174.803 175.510 0.000 0.000 0.834 6 N CA -0.278 52.772 53.050 0.000 0.000 0.906 6 N CB 1.408 39.895 38.487 0.000 0.000 1.857 6 N HN 0.228 8.543 8.380 0.000 0.065 1.030 7 D N 1.591 121.991 120.400 0.000 0.000 2.443 7 D HA 0.037 nan 4.640 nan 0.000 0.239 7 D C -1.232 175.068 176.300 0.000 0.000 1.136 7 D CA 1.414 55.414 54.000 0.000 0.000 0.879 7 D CB 0.581 41.381 40.800 0.000 0.000 1.195 7 D HN -0.048 8.322 8.370 0.000 0.000 0.443 8 N N 1.426 120.126 118.700 0.000 0.000 2.577 8 N HA 0.100 nan 4.740 nan 0.000 0.275 8 N C -1.523 173.987 175.510 0.000 0.000 1.091 8 N CA 0.119 53.169 53.050 0.000 0.000 0.843 8 N CB 0.603 39.090 38.487 0.000 0.000 1.295 8 N HN 0.055 8.435 8.380 0.000 0.000 0.530 9 S N 1.033 116.733 115.700 0.000 0.000 2.672 9 S HA 0.446 nan 4.470 nan 0.000 0.271 9 S C -1.477 173.124 174.600 0.000 0.000 1.171 9 S CA -0.486 57.714 58.200 0.000 0.000 0.817 9 S CB 2.280 65.480 63.200 0.000 0.000 1.150 9 S HN 0.190 8.500 8.310 0.000 0.000 0.478 10 T N -2.847 111.707 114.554 0.000 0.000 2.858 10 T HA 0.908 nan 4.350 nan 0.000 0.285 10 T C -1.476 173.224 174.700 0.000 0.000 1.052 10 T CA -1.008 61.092 62.100 0.000 0.000 1.009 10 T CB 2.080 70.948 68.868 0.000 0.000 1.241 10 T HN 0.647 8.887 8.240 0.000 0.000 0.542 11 A N -0.750 122.070 122.820 0.000 0.000 2.527 11 A HA 0.419 nan 4.320 nan 0.000 0.293 11 A C -1.218 176.366 177.584 0.000 0.000 1.117 11 A CA -0.335 51.702 52.037 0.000 0.000 0.723 11 A CB 1.530 20.530 19.000 0.000 0.000 1.313 11 A HN -0.057 8.094 8.150 0.000 0.000 0.411 12 T N 1.300 115.854 114.554 -0.000 0.000 2.848 12 T HA 0.263 nan 4.350 nan 0.000 0.285 12 T C -1.434 173.266 174.700 -0.000 0.000 0.995 12 T CA 0.376 62.476 62.100 -0.000 0.000 0.970 12 T CB 0.641 69.509 68.868 -0.001 0.000 0.976 12 T HN -0.090 8.150 8.240 -0.000 0.000 0.441 13 L N 4.770 125.993 121.223 0.000 0.000 2.356 13 L HA 0.394 nan 4.340 nan 0.000 0.277 13 L C -1.089 175.782 176.870 0.001 0.000 0.996 13 L CA -0.236 54.604 54.840 0.001 0.000 0.822 13 L CB 1.283 43.343 42.059 0.001 0.000 1.256 13 L HN 0.081 8.312 8.230 0.001 0.000 0.413 14 C N 5.114 124.414 119.300 -0.000 0.000 2.455 14 C HA 0.398 nan 4.460 nan 0.000 0.320 14 C C -0.637 174.354 174.990 0.001 0.000 1.226 14 C CA -1.036 57.983 59.018 0.000 0.000 1.569 14 C CB 1.279 29.016 27.740 -0.004 0.000 2.200 14 C HN 0.134 8.363 8.230 -0.001 0.000 0.491 15 L N 2.710 123.938 121.223 0.007 0.000 2.343 15 L HA 0.322 nan 4.340 nan 0.000 0.275 15 L C 0.366 177.246 176.870 0.015 0.000 1.056 15 L CA 0.220 55.068 54.840 0.014 0.000 0.804 15 L CB 0.942 43.014 42.059 0.022 0.000 1.203 15 L HN 0.380 8.616 8.230 0.010 0.000 0.440 16 G N -0.025 108.785 108.800 0.017 0.000 2.606 16 G HA2 0.119 nan 3.960 nan 0.000 0.300 16 G HA3 0.119 nan 3.960 nan 0.000 0.300 16 G C -2.152 172.774 174.900 0.043 0.000 1.360 16 G CA -0.152 44.941 45.100 -0.012 0.000 0.783 16 G HN 0.146 8.448 8.290 0.021 0.000 0.484 17 H N -2.516 116.575 119.070 0.034 0.000 2.946 17 H HA 0.434 nan 4.556 nan 0.000 0.365 17 H C -1.279 174.124 175.328 0.125 0.000 1.197 17 H CA -0.873 55.203 56.048 0.048 0.000 1.131 17 H CB 0.950 30.746 29.762 0.056 0.000 1.849 17 H HN 0.429 8.438 8.280 -0.452 0.000 0.555 18 H N 0.352 119.493 119.070 0.119 0.000 2.598 18 H HA 0.144 nan 4.556 nan 0.000 0.371 18 H C -1.644 173.743 175.328 0.098 0.000 1.468 18 H CA -0.712 55.370 56.048 0.056 0.000 1.454 18 H CB 0.688 30.482 29.762 0.053 0.000 1.579 18 H HN 0.371 8.804 8.280 0.256 0.000 0.611 19 A N -2.216 120.589 122.820 -0.025 0.000 2.612 19 A HA 0.285 nan 4.320 nan 0.000 0.293 19 A C -2.234 175.248 177.584 -0.170 0.000 1.075 19 A CA -0.597 51.376 52.037 -0.106 0.000 0.680 19 A CB 2.596 21.583 19.000 -0.023 0.000 1.279 19 A HN -0.007 8.140 8.150 -0.004 0.000 0.411 20 V N -4.325 115.499 119.914 -0.150 0.000 2.960 20 V HA 0.604 nan 4.120 nan 0.000 0.315 20 V C -1.929 174.129 176.094 -0.060 0.000 1.087 20 V CA -3.434 58.800 62.300 -0.110 0.000 0.982 20 V CB 1.358 33.108 31.823 -0.122 0.000 1.039 20 V HN 0.470 8.970 8.190 -0.121 -0.383 0.437 21 P HA -0.026 nan 4.420 nan 0.000 0.218 21 P C -0.807 176.480 177.300 -0.022 0.000 1.152 21 P CA 1.947 65.032 63.100 -0.026 0.000 0.826 21 P CB 0.338 32.027 31.700 -0.020 0.000 0.790 22 N N -0.686 117.999 118.700 -0.024 0.000 2.227 22 N HA -0.083 nan 4.740 nan 0.000 0.203 22 N C 0.227 175.724 175.510 -0.021 0.000 1.037 22 N CA 0.470 53.509 53.050 -0.019 0.000 1.005 22 N CB 0.165 38.642 38.487 -0.016 0.000 1.214 22 N HN -0.391 7.940 8.380 -0.030 0.031 0.527 23 G N 0.400 109.185 108.800 -0.024 0.000 2.692 23 G HA2 -0.227 nan 3.960 nan 0.000 0.686 23 G HA3 -0.227 nan 3.960 nan 0.000 0.686 23 G C -1.181 173.712 174.900 -0.012 0.000 1.243 23 G CA -0.228 44.859 45.100 -0.022 0.000 0.782 23 G HN -0.124 8.151 8.290 -0.025 0.000 0.625 24 T N 2.104 116.654 114.554 -0.008 0.000 2.900 24 T HA 0.265 nan 4.350 nan 0.000 0.295 24 T C -1.057 173.642 174.700 -0.002 0.000 1.044 24 T CA -0.840 61.258 62.100 -0.003 0.000 0.995 24 T CB 2.712 71.580 68.868 -0.000 0.000 1.072 24 T HN 0.294 8.529 8.240 -0.009 0.000 0.473 25 L N 4.436 125.659 121.223 -0.001 0.000 2.312 25 L HA 0.753 nan 4.340 nan 0.000 0.281 25 L C -0.963 175.907 176.870 -0.000 0.000 1.070 25 L CA -0.475 54.364 54.840 -0.001 0.000 0.805 25 L CB 0.740 42.797 42.059 -0.002 0.000 1.174 25 L HN 0.086 8.315 8.230 -0.001 0.000 0.434 26 V N -3.906 116.008 119.914 0.000 0.000 3.102 26 V HA 0.654 nan 4.120 nan 0.000 0.312 26 V C -1.713 174.380 176.094 -0.002 0.000 1.135 26 V CA -3.718 58.582 62.300 0.001 0.000 1.022 26 V CB 2.926 34.752 31.823 0.004 0.000 1.056 26 V HN 0.735 8.925 8.190 -0.000 0.000 0.436 27 K N 0.606 121.004 120.400 -0.003 0.000 2.087 27 K HA 0.719 nan 4.320 nan 0.000 0.255 27 K C -0.281 176.317 176.600 -0.004 0.000 0.988 27 K CA -0.205 56.079 56.287 -0.006 0.000 0.915 27 K CB 1.493 33.987 32.500 -0.011 0.000 1.043 27 K HN 0.354 8.603 8.250 -0.002 0.000 0.457 28 T N 0.619 115.170 114.554 -0.005 0.000 2.787 28 T HA 0.297 nan 4.350 nan 0.000 0.297 28 T C -0.337 174.360 174.700 -0.005 0.000 1.221 28 T CA -0.743 61.354 62.100 -0.004 0.000 1.006 28 T CB 2.033 70.899 68.868 -0.003 0.000 1.328 28 T HN 0.290 8.526 8.240 -0.007 0.000 0.509 29 I N 1.106 121.673 120.570 -0.004 0.000 2.315 29 I HA -0.073 nan 4.170 nan 0.000 0.248 29 I C 1.377 177.491 176.117 -0.005 0.000 1.117 29 I CA 2.045 63.342 61.300 -0.005 0.000 1.404 29 I CB -0.701 37.297 38.000 -0.003 0.000 1.071 29 I HN 0.254 8.462 8.210 -0.003 0.000 0.419 30 T N -5.659 108.893 114.554 -0.004 0.000 3.022 30 T HA 0.126 nan 4.350 nan 0.000 0.250 30 T C -0.570 174.127 174.700 -0.004 0.000 1.060 30 T CA 0.370 62.468 62.100 -0.004 0.000 1.013 30 T CB 0.365 69.231 68.868 -0.003 0.000 0.982 30 T HN -0.159 8.078 8.240 -0.004 0.000 0.508 31 D N 0.234 120.631 120.400 -0.004 0.000 2.601 31 D HA 0.235 nan 4.640 nan 0.000 0.230 31 D C -1.033 175.264 176.300 -0.005 0.000 1.106 31 D CA -1.069 52.928 54.000 -0.004 0.000 0.873 31 D CB 3.317 44.115 40.800 -0.003 0.000 1.515 31 D HN -0.536 7.831 8.370 -0.004 0.000 0.468 32 D N -1.359 119.037 120.400 -0.006 0.000 2.407 32 D HA -0.056 nan 4.640 nan 0.000 0.208 32 D C -0.594 175.702 176.300 -0.006 0.000 1.083 32 D CA 0.276 54.272 54.000 -0.007 0.000 0.844 32 D CB 1.183 41.977 40.800 -0.009 0.000 0.967 32 D HN 0.162 8.529 8.370 -0.005 0.000 0.506 33 Q N -0.971 118.826 119.800 -0.005 0.000 2.337 33 Q HA 0.182 nan 4.340 nan 0.000 0.260 33 Q C -1.751 174.247 176.000 -0.002 0.000 0.982 33 Q CA -0.720 55.081 55.803 -0.004 0.000 0.734 33 Q CB 2.495 31.231 28.738 -0.003 0.000 1.272 33 Q HN -0.538 7.729 8.270 -0.004 0.000 0.461 34 I N 3.056 123.625 120.570 -0.002 0.000 2.582 34 I HA 0.285 nan 4.170 nan 0.000 0.292 34 I C -2.554 173.563 176.117 -0.000 0.000 1.066 34 I CA -1.736 59.563 61.300 -0.001 0.000 1.053 34 I CB 3.944 41.943 38.000 -0.001 0.000 1.241 34 I HN 0.788 8.997 8.210 -0.002 0.000 0.421 35 E N 7.569 127.769 120.200 0.000 0.000 2.200 35 E HA 0.594 nan 4.350 nan 0.000 0.283 35 E C -1.308 175.291 176.600 -0.000 0.000 1.015 35 E CA -0.672 55.728 56.400 -0.001 0.000 0.819 35 E CB 1.655 31.354 29.700 -0.001 0.000 1.081 35 E HN 0.104 8.465 8.360 0.001 0.000 0.397 36 V N 1.118 121.031 119.914 -0.001 0.000 3.019 36 V HA 0.775 nan 4.120 nan 0.000 0.317 36 V C 0.155 176.245 176.094 -0.008 0.000 1.094 36 V CA -3.010 59.290 62.300 -0.000 0.000 1.000 36 V CB 2.336 34.162 31.823 0.006 0.000 1.060 36 V HN 0.691 8.880 8.190 -0.002 0.000 0.443 37 T N 3.782 118.328 114.554 -0.012 0.000 2.699 37 T HA -0.289 nan 4.350 nan 0.000 0.268 37 T C -0.210 174.477 174.700 -0.020 0.000 1.036 37 T CA 4.647 66.721 62.100 -0.043 0.000 1.147 37 T CB 0.048 68.892 68.868 -0.040 0.000 0.862 37 T HN 0.701 8.943 8.240 0.003 0.000 0.446 38 N N -2.775 115.929 118.700 0.005 0.000 2.745 38 N HA 0.102 nan 4.740 nan 0.000 0.256 38 N C -2.563 172.956 175.510 0.015 0.000 1.268 38 N CA -0.266 52.790 53.050 0.011 0.000 0.887 38 N CB 2.957 41.458 38.487 0.023 0.000 1.575 38 N HN -0.480 7.883 8.380 0.012 0.024 0.496 39 A N -0.226 122.602 122.820 0.013 0.000 2.593 39 A HA 0.607 nan 4.320 nan 0.000 0.290 39 A C -2.288 175.305 177.584 0.015 0.000 1.126 39 A CA -0.411 51.635 52.037 0.015 0.000 0.695 39 A CB 3.388 22.396 19.000 0.012 0.000 1.290 39 A HN 0.010 8.167 8.150 0.012 0.000 0.414 40 T N -0.870 113.694 114.554 0.018 0.000 2.912 40 T HA 0.299 nan 4.350 nan 0.000 0.299 40 T C -2.556 172.158 174.700 0.023 0.000 1.052 40 T CA -1.062 61.049 62.100 0.017 0.000 0.996 40 T CB 2.008 70.885 68.868 0.015 0.000 1.070 40 T HN 0.505 8.651 8.240 0.020 0.105 0.465 41 E N 6.104 126.318 120.200 0.023 0.000 2.338 41 E HA 0.301 nan 4.350 nan 0.000 0.272 41 E C -1.008 175.618 176.600 0.043 0.000 1.029 41 E CA -0.190 56.228 56.400 0.032 0.000 0.872 41 E CB 0.481 30.197 29.700 0.026 0.000 1.015 41 E HN 0.303 8.674 8.360 0.019 0.000 0.417 42 L N 4.320 125.588 121.223 0.075 0.000 2.664 42 L HA 0.249 nan 4.340 nan 0.000 0.233 42 L C -1.188 175.773 176.870 0.152 0.000 1.113 42 L CA 0.057 54.962 54.840 0.110 0.000 0.896 42 L CB 1.440 43.617 42.059 0.197 0.000 1.163 42 L HN 0.519 8.795 8.230 0.078 0.000 0.497 43 V N -0.810 119.176 119.914 0.119 0.000 2.347 43 V HA 0.162 nan 4.120 nan 0.000 0.280 43 V C -1.348 174.784 176.094 0.063 0.000 1.021 43 V CA -1.869 60.498 62.300 0.111 0.000 0.847 43 V CB -0.071 31.788 31.823 0.060 0.000 0.990 43 V HN -0.612 7.906 8.190 0.083 -0.278 0.444 44 Q N 8.131 127.968 119.800 0.061 0.000 2.286 44 Q HA 0.032 nan 4.340 nan 0.000 0.267 44 Q C -0.071 175.958 176.000 0.048 0.000 1.028 44 Q CA -0.323 55.508 55.803 0.047 0.000 0.901 44 Q CB 0.649 29.415 28.738 0.046 0.000 1.183 44 Q HN 0.666 8.878 8.270 0.077 0.104 0.392 45 S N 4.896 120.620 115.700 0.040 0.000 2.730 45 S HA 0.152 nan 4.470 nan 0.000 0.244 45 S C -1.085 173.541 174.600 0.042 0.000 1.022 45 S CA -0.609 57.615 58.200 0.040 0.000 1.014 45 S CB 0.559 63.776 63.200 0.028 0.000 0.963 45 S HN 0.289 8.620 8.310 0.035 0.000 0.540 46 S N 0.120 115.844 115.700 0.041 0.000 2.549 46 S HA 0.240 nan 4.470 nan 0.000 0.280 46 S C -1.424 173.200 174.600 0.040 0.000 1.109 46 S CA -0.640 57.582 58.200 0.037 0.000 0.905 46 S CB 2.265 65.483 63.200 0.029 0.000 1.081 46 S HN -0.701 7.634 8.310 0.040 0.000 0.477 47 S N 2.407 118.130 115.700 0.039 0.000 2.681 47 S HA 0.420 nan 4.470 nan 0.000 0.299 47 S C 1.112 175.730 174.600 0.031 0.000 1.113 47 S CA -1.574 56.649 58.200 0.039 0.000 1.013 47 S CB 1.691 64.916 63.200 0.041 0.000 1.076 47 S HN -0.052 8.280 8.310 0.037 0.000 0.534 48 T N -0.187 114.385 114.554 0.030 0.000 2.904 48 T HA 0.024 nan 4.350 nan 0.000 0.267 48 T C 1.425 176.138 174.700 0.023 0.000 1.059 48 T CA 0.473 62.588 62.100 0.025 0.000 1.137 48 T CB 0.391 69.274 68.868 0.025 0.000 0.879 48 T HN 0.261 8.521 8.240 0.034 0.000 0.467 49 G N 2.180 110.995 108.800 0.025 0.000 2.176 49 G HA2 -0.368 nan 3.960 nan 0.000 0.232 49 G HA3 -0.368 nan 3.960 nan 0.000 0.232 49 G C -1.383 173.529 174.900 0.020 0.000 0.986 49 G CA -0.337 44.776 45.100 0.022 0.000 0.643 49 G HN -0.188 8.100 8.290 0.029 0.019 0.522 50 K N -0.405 120.008 120.400 0.022 0.000 2.427 50 K HA 0.323 nan 4.320 nan 0.000 0.252 50 K C -1.165 175.451 176.600 0.026 0.000 0.931 50 K CA -1.469 54.830 56.287 0.020 0.000 0.793 50 K CB 3.278 35.788 32.500 0.017 0.000 1.211 50 K HN -0.363 7.842 8.250 0.025 0.060 0.426 51 I N 4.457 125.041 120.570 0.024 0.000 2.347 51 I HA -0.001 nan 4.170 nan 0.000 0.294 51 I C -0.721 175.417 176.117 0.035 0.000 1.090 51 I CA -0.513 60.807 61.300 0.033 0.000 1.314 51 I CB 0.019 38.031 38.000 0.021 0.000 1.423 51 I HN 0.704 8.819 8.210 0.016 0.105 0.503 52 c N 9.465 128.093 118.600 0.046 0.000 2.653 52 c HA -0.106 nan 4.570 nan 0.000 0.421 52 c C 1.268 175.385 174.090 0.044 0.000 1.334 52 c CA 0.431 56.783 56.329 0.039 0.000 1.885 52 c CB -1.201 41.332 42.510 0.038 0.000 2.645 52 c HN 0.323 8.586 8.230 0.055 0.000 0.601 53 N N 4.221 122.938 118.700 0.029 0.000 2.416 53 N HA -0.205 nan 4.740 nan 0.000 0.215 53 N C -1.130 174.395 175.510 0.025 0.000 1.208 53 N CA -0.082 52.986 53.050 0.030 0.000 0.834 53 N CB -0.381 38.116 38.487 0.017 0.000 1.072 53 N HN 0.691 9.083 8.380 0.021 0.000 0.472 54 N N -1.792 116.918 118.700 0.016 0.000 2.516 54 N HA 0.235 nan 4.740 nan 0.000 0.268 54 N C -2.313 173.156 175.510 -0.067 0.000 1.096 54 N CA -1.339 51.698 53.050 -0.022 0.000 0.954 54 N CB 3.383 41.860 38.487 -0.017 0.000 1.676 54 N HN -0.829 7.464 8.380 0.028 0.103 0.490 55 P HA 0.013 nan 4.420 nan 0.000 0.245 55 P C -0.804 176.359 177.300 -0.229 0.000 1.206 55 P CA 0.829 63.799 63.100 -0.216 0.000 0.781 55 P CB 0.288 31.839 31.700 -0.249 0.000 0.994 56 H N -1.464 117.663 119.070 0.095 0.000 2.505 56 H HA 0.141 nan 4.556 nan 0.000 0.355 56 H C -0.839 174.536 175.328 0.079 0.000 1.179 56 H CA -0.947 55.175 56.048 0.123 0.000 1.343 56 H CB 1.238 31.134 29.762 0.222 0.000 1.501 56 H HN -0.121 8.015 8.280 -0.160 0.047 0.569 57 R N 2.292 122.912 120.500 0.200 0.000 2.308 57 R HA 0.060 nan 4.340 nan 0.000 0.325 57 R C -0.747 175.628 176.300 0.125 0.000 1.161 57 R CA -0.650 55.529 56.100 0.131 0.000 1.022 57 R CB -0.335 30.035 30.300 0.117 0.000 1.091 57 R HN 0.037 8.789 8.270 0.235 -0.341 0.497 58 I N 6.298 126.916 120.570 0.080 0.000 2.416 58 I HA 0.074 nan 4.170 nan 0.000 0.288 58 I C -1.067 175.051 176.117 0.002 0.000 1.051 58 I CA -0.238 61.077 61.300 0.025 0.000 1.375 58 I CB 0.622 38.625 38.000 0.005 0.000 1.407 58 I HN -0.020 8.234 8.210 0.073 0.000 0.516 59 L N 9.821 131.004 121.223 -0.066 0.000 2.298 59 L HA 0.334 nan 4.340 nan 0.000 0.284 59 L C -2.325 174.308 176.870 -0.395 0.000 1.013 59 L CA -1.538 53.209 54.840 -0.154 0.000 0.824 59 L CB 2.963 44.949 42.059 -0.122 0.000 1.221 59 L HN 0.588 8.764 8.230 -0.091 0.000 0.418 60 D N 6.383 126.641 120.400 -0.237 0.000 2.312 60 D HA 0.212 nan 4.640 nan 0.000 0.252 60 D C 0.532 176.659 176.300 -0.289 0.000 1.150 60 D CA -0.644 53.207 54.000 -0.249 0.000 0.870 60 D CB 1.376 42.115 40.800 -0.103 0.000 1.153 60 D HN 0.299 8.599 8.370 -0.118 0.000 0.457 61 G N 4.095 112.589 108.800 -0.511 0.000 2.744 61 G HA2 -0.084 nan 3.960 nan 0.000 0.211 61 G HA3 -0.084 nan 3.960 nan 0.000 0.211 61 G C 0.397 175.281 174.900 -0.027 0.000 1.143 61 G CA 0.021 44.817 45.100 -0.507 0.000 0.788 61 G HN 0.384 8.385 8.290 -0.482 0.000 0.534 62 I N -0.213 120.374 120.570 0.029 0.000 4.906 62 I HA -0.678 nan 4.170 nan 0.000 0.038 62 I C -1.195 174.972 176.117 0.083 0.000 0.635 62 I CA 2.161 63.510 61.300 0.082 0.000 0.216 62 I CB -2.001 36.083 38.000 0.140 0.000 0.325 62 I HN 0.162 8.611 8.210 -0.040 -0.263 0.150 63 D N 0.401 120.876 120.400 0.125 0.000 2.525 63 D HA 0.083 nan 4.640 nan 0.000 0.229 63 D C -0.995 175.295 176.300 -0.017 0.000 1.202 63 D CA -1.380 52.684 54.000 0.107 0.000 0.828 63 D CB -0.907 40.041 40.800 0.248 0.000 1.008 63 D HN -0.094 8.375 8.370 0.165 0.000 0.493 64 c N -0.552 118.008 118.600 -0.066 0.000 2.417 64 c HA 0.550 nan 4.570 nan 0.000 0.324 64 c C -0.085 173.920 174.090 -0.141 0.000 1.240 64 c CA -0.740 55.468 56.329 -0.201 0.000 1.632 64 c CB 1.979 44.307 42.510 -0.302 0.000 2.241 64 c HN -0.166 7.861 8.230 -0.016 0.194 0.499 65 T N 0.227 114.704 114.554 -0.129 0.000 2.816 65 T HA 0.327 nan 4.350 nan 0.000 0.282 65 T C 0.751 175.259 174.700 -0.320 0.000 0.993 65 T CA -1.357 60.670 62.100 -0.123 0.000 0.994 65 T CB 1.475 70.316 68.868 -0.046 0.000 1.025 65 T HN 0.256 8.422 8.240 -0.124 0.000 0.529 66 L N 0.568 121.435 121.223 -0.593 0.000 2.046 66 L HA -0.157 nan 4.340 nan 0.000 0.208 66 L C 1.168 177.673 176.870 -0.610 0.000 1.077 66 L CA 3.314 57.541 54.840 -1.022 0.000 0.747 66 L CB 0.143 41.414 42.059 -1.312 0.000 0.896 66 L HN 0.240 8.512 8.230 -0.491 -0.337 0.432 67 I N -1.679 118.630 120.570 -0.434 0.000 2.226 67 I HA -0.512 nan 4.170 nan 0.000 0.245 67 I C 2.001 177.944 176.117 -0.290 0.000 1.100 67 I CA 2.926 64.002 61.300 -0.374 0.000 1.374 67 I CB -1.516 36.295 38.000 -0.315 0.000 1.057 67 I HN -0.138 7.851 8.210 -0.369 0.000 0.413 68 D N -0.105 120.187 120.400 -0.180 0.000 2.144 68 D HA -0.255 nan 4.640 nan 0.000 0.200 68 D C 2.338 178.532 176.300 -0.177 0.000 0.978 68 D CA 3.656 57.572 54.000 -0.141 0.000 0.833 68 D CB -0.465 40.295 40.800 -0.067 0.000 0.961 68 D HN -0.581 7.715 8.370 -0.123 0.000 0.470 69 A N -0.317 122.354 122.820 -0.249 0.000 1.933 69 A HA -0.216 nan 4.320 nan 0.000 0.218 69 A C 1.591 179.103 177.584 -0.121 0.000 1.175 69 A CA 2.900 54.828 52.037 -0.183 0.000 0.628 69 A CB -0.464 18.326 19.000 -0.350 0.000 0.814 69 A HN -0.354 7.607 8.150 -0.316 0.000 0.444 70 L N -1.897 119.182 121.223 -0.239 0.000 2.005 70 L HA -0.232 nan 4.340 nan 0.000 0.207 70 L C 1.434 178.223 176.870 -0.136 0.000 1.072 70 L CA 2.860 57.544 54.840 -0.261 0.000 0.744 70 L CB 0.028 41.799 42.059 -0.479 0.000 0.895 70 L HN -0.424 7.509 8.230 -0.329 0.099 0.433 71 L N -4.958 116.117 121.223 -0.246 0.000 2.083 71 L HA -0.298 nan 4.340 nan 0.000 0.209 71 L C 0.909 177.740 176.870 -0.065 0.000 1.083 71 L CA 1.936 56.600 54.840 -0.294 0.000 0.752 71 L CB 0.500 42.125 42.059 -0.723 0.000 0.899 71 L HN 0.104 8.147 8.230 -0.312 0.000 0.433 72 G N -5.417 103.391 108.800 0.013 0.000 2.288 72 G HA2 -0.441 nan 3.960 nan 0.000 0.205 72 G HA3 -0.441 nan 3.960 nan 0.000 0.205 72 G C -1.192 173.788 174.900 0.133 0.000 1.071 72 G CA -0.736 44.406 45.100 0.069 0.000 0.788 72 G HN -0.117 8.130 8.290 -0.044 0.017 0.491 73 D N 2.069 122.555 120.400 0.142 0.000 2.533 73 D HA 0.039 nan 4.640 nan 0.000 0.236 73 D C -0.284 176.029 176.300 0.023 0.000 1.137 73 D CA -0.795 53.248 54.000 0.072 0.000 0.867 73 D CB 0.811 41.653 40.800 0.070 0.000 1.170 73 D HN -0.607 7.820 8.370 0.095 0.000 0.474 74 P HA -0.319 nan 4.420 nan 0.000 0.217 74 P C 1.136 178.493 177.300 0.094 0.000 1.158 74 P CA 2.679 65.813 63.100 0.057 0.000 0.887 74 P CB -0.056 31.680 31.700 0.061 0.000 0.792 75 H N -4.459 114.630 119.070 0.033 0.000 2.561 75 H HA -0.022 nan 4.556 nan 0.000 0.278 75 H C 0.676 176.036 175.328 0.054 0.000 1.014 75 H CA 2.253 58.327 56.048 0.043 0.000 1.211 75 H CB -0.830 28.961 29.762 0.049 0.000 1.365 75 H HN -0.225 8.447 8.280 0.262 -0.235 0.594 76 c N 0.316 118.795 118.600 -0.201 0.000 2.881 76 c HA 0.312 nan 4.570 nan 0.000 0.290 76 c C 0.260 174.414 174.090 0.107 0.000 1.362 76 c CA -1.138 55.163 56.329 -0.047 0.000 1.757 76 c CB -0.624 41.814 42.510 -0.120 0.000 2.265 76 c HN 0.134 8.099 8.230 -0.131 0.186 0.600 77 D N 2.325 122.748 120.400 0.039 0.000 2.351 77 D HA -0.159 nan 4.640 nan 0.000 0.216 77 D C 1.538 177.840 176.300 0.003 0.000 0.968 77 D CA 3.347 57.370 54.000 0.039 0.000 0.899 77 D CB -0.319 40.498 40.800 0.027 0.000 0.907 77 D HN 0.220 8.441 8.370 0.024 0.164 0.514 78 V N -1.623 118.239 119.914 -0.086 0.000 2.568 78 V HA -0.291 nan 4.120 nan 0.000 0.253 78 V C 1.570 177.469 176.094 -0.324 0.000 1.072 78 V CA 2.569 64.706 62.300 -0.272 0.000 1.084 78 V CB -0.690 30.815 31.823 -0.530 0.000 0.676 78 V HN -0.286 7.814 8.190 -0.061 0.053 0.469 79 F N -3.542 116.416 119.950 0.013 0.000 2.692 79 F HA 0.153 nan 4.527 nan 0.000 0.303 79 F C -0.080 175.775 175.800 0.091 0.000 1.114 79 F CA -0.297 57.737 58.000 0.058 0.000 1.361 79 F CB -0.560 38.482 39.000 0.069 0.000 1.063 79 F HN -0.321 8.036 8.300 0.172 0.046 0.550 80 Q N -0.037 119.865 119.800 0.170 0.000 2.337 80 Q HA -0.263 nan 4.340 nan 0.000 0.270 80 Q C 0.130 176.228 176.000 0.162 0.000 1.002 80 Q CA 1.404 57.300 55.803 0.156 0.000 0.888 80 Q CB 0.032 28.822 28.738 0.086 0.000 1.222 80 Q HN -0.603 7.656 8.270 0.093 0.067 0.400 81 N N -1.588 117.229 118.700 0.194 0.000 2.753 81 N HA -0.448 nan 4.740 nan 0.000 0.251 81 N C -0.900 174.715 175.510 0.175 0.000 1.097 81 N CA 1.549 54.698 53.050 0.165 0.000 0.786 81 N CB -1.034 37.514 38.487 0.100 0.000 1.137 81 N HN 0.555 9.076 8.380 0.235 0.000 0.566 82 E N -1.729 118.629 120.200 0.262 0.000 2.392 82 E HA 0.112 nan 4.350 nan 0.000 0.256 82 E C -0.733 176.071 176.600 0.340 0.000 1.145 82 E CA -0.781 55.806 56.400 0.310 0.000 0.929 82 E CB 1.670 31.632 29.700 0.436 0.000 0.998 82 E HN -0.518 7.962 8.360 0.303 0.062 0.442 83 T N -4.469 110.271 114.554 0.310 0.000 2.864 83 T HA 0.902 nan 4.350 nan 0.000 0.299 83 T C -1.471 173.400 174.700 0.285 0.000 1.166 83 T CA -1.706 60.449 62.100 0.092 0.000 1.007 83 T CB 2.273 71.099 68.868 -0.069 0.000 1.219 83 T HN -0.162 8.266 8.240 0.313 0.000 0.506 84 W N -2.595 118.748 121.300 0.071 0.000 3.153 84 W HA 0.380 nan 4.660 nan 0.000 0.316 84 W C -1.941 174.598 176.519 0.033 0.000 1.255 84 W CA -0.401 56.976 57.345 0.054 0.000 1.192 84 W CB 1.340 30.850 29.460 0.084 0.000 1.400 84 W HN -0.091 7.669 8.180 -0.699 0.000 0.568 85 D N -0.315 120.193 120.400 0.179 0.000 2.277 85 D HA 0.187 nan 4.640 nan 0.000 0.209 85 D C -0.908 175.419 176.300 0.044 0.000 0.970 85 D CA 2.461 56.530 54.000 0.115 0.000 0.874 85 D CB 2.300 43.211 40.800 0.186 0.000 0.982 85 D HN 0.377 8.760 8.370 0.211 0.114 0.504 86 L N -2.695 118.570 121.223 0.070 0.000 2.482 86 L HA 0.372 nan 4.340 nan 0.000 0.269 86 L C -2.817 174.054 176.870 0.001 0.000 0.967 86 L CA 0.017 54.775 54.840 -0.137 0.000 0.851 86 L CB 3.053 44.806 42.059 -0.509 0.000 1.242 86 L HN -0.434 7.887 8.230 0.152 0.000 0.404 87 F N 8.857 128.626 119.950 -0.303 0.000 2.411 87 F HA 0.470 nan 4.527 nan 0.000 0.355 87 F C -1.896 173.704 175.800 -0.333 0.000 1.117 87 F CA -1.371 56.306 58.000 -0.538 0.000 1.139 87 F CB 1.845 40.181 39.000 -1.108 0.000 1.120 87 F HN 0.220 8.529 8.300 0.015 0.000 0.493 88 V N 8.998 128.730 119.914 -0.304 0.000 2.406 88 V HA 0.202 nan 4.120 nan 0.000 0.272 88 V C -1.329 174.700 176.094 -0.108 0.000 1.043 88 V CA -0.738 61.472 62.300 -0.151 0.000 0.915 88 V CB -0.001 31.730 31.823 -0.154 0.000 0.988 88 V HN 0.795 8.640 8.190 -0.574 0.000 0.466 89 E N 8.000 128.212 120.200 0.019 0.000 2.175 89 E HA 0.338 nan 4.350 nan 0.000 0.278 89 E C -1.398 175.202 176.600 -0.001 0.000 0.969 89 E CA -1.028 55.397 56.400 0.042 0.000 0.796 89 E CB 2.466 32.191 29.700 0.041 0.000 1.104 89 E HN 0.682 8.946 8.360 0.017 0.106 0.395 90 R N 2.506 123.006 120.500 -0.000 0.000 2.643 90 R HA 0.343 nan 4.340 nan 0.000 0.272 90 R C 1.700 178.013 176.300 0.021 0.000 0.995 90 R CA -2.492 53.612 56.100 0.007 0.000 1.032 90 R CB 1.123 31.431 30.300 0.014 0.000 1.126 90 R HN 0.538 8.810 8.270 0.003 0.000 0.505 91 S N 3.254 118.967 115.700 0.022 0.000 2.474 91 S HA -0.166 nan 4.470 nan 0.000 0.235 91 S C 0.740 175.369 174.600 0.047 0.000 0.997 91 S CA 3.002 61.217 58.200 0.025 0.000 0.949 91 S CB -0.192 63.018 63.200 0.017 0.000 0.766 91 S HN 0.678 9.369 8.310 0.017 -0.371 0.517 92 K N -0.891 119.549 120.400 0.066 0.000 2.459 92 K HA 0.071 nan 4.320 nan 0.000 0.193 92 K C -0.178 176.532 176.600 0.184 0.000 1.030 92 K CA -1.138 55.215 56.287 0.110 0.000 1.026 92 K CB -0.316 32.250 32.500 0.110 0.000 0.809 92 K HN -0.070 8.164 8.250 0.055 0.049 0.504 93 A N 0.651 123.548 122.820 0.128 0.000 2.531 93 A HA -0.040 nan 4.320 nan 0.000 0.236 93 A C -1.229 176.454 177.584 0.164 0.000 1.062 93 A CA 0.896 52.996 52.037 0.105 0.000 0.760 93 A CB 0.473 19.491 19.000 0.030 0.000 0.995 93 A HN -0.661 7.466 8.150 0.083 0.073 0.501 94 F N 1.381 121.408 119.950 0.130 0.000 2.599 94 F HA 0.338 nan 4.527 nan 0.000 0.311 94 F C -1.984 173.927 175.800 0.184 0.000 1.076 94 F CA -2.129 55.923 58.000 0.087 0.000 0.937 94 F CB 2.720 41.721 39.000 0.003 0.000 1.282 94 F HN -0.043 8.043 8.300 -0.357 0.000 0.460 95 S N -0.531 115.305 115.700 0.227 0.000 2.617 95 S HA 0.084 nan 4.470 nan 0.000 0.283 95 S C -1.558 173.224 174.600 0.304 0.000 1.189 95 S CA -0.249 58.092 58.200 0.235 0.000 1.036 95 S CB 1.488 64.843 63.200 0.258 0.000 1.014 95 S HN -0.125 8.334 8.310 0.248 0.000 0.522 96 N N 2.135 120.993 118.700 0.263 0.000 2.620 96 N HA 0.107 nan 4.740 nan 0.000 0.277 96 N C -2.661 172.917 175.510 0.113 0.000 1.726 96 N CA 0.313 53.492 53.050 0.215 0.000 0.840 96 N CB 0.754 39.409 38.487 0.280 0.000 1.379 96 N HN 0.285 9.191 8.380 0.272 -0.363 0.506 97 c N -2.785 115.855 118.600 0.066 0.000 3.236 97 c HA 0.266 nan 4.570 nan 0.000 0.376 97 c C -1.754 172.311 174.090 -0.041 0.000 2.349 97 c CA -1.983 54.283 56.329 -0.105 0.000 1.235 97 c CB 3.076 45.334 42.510 -0.421 0.000 2.754 97 c HN -0.432 7.880 8.230 0.136 0.000 0.443 98 Y N 2.681 122.838 120.300 -0.238 0.000 2.805 98 Y HA -0.041 nan 4.550 nan 0.000 0.331 98 Y C -1.595 174.421 175.900 0.193 0.000 1.241 98 Y CA -0.935 57.166 58.100 0.000 0.000 1.546 98 Y CB -0.022 38.436 38.460 -0.003 0.000 1.248 98 Y HN 0.071 8.107 8.280 -0.406 0.000 0.559 99 P HA -0.062 nan 4.420 nan 0.000 0.262 99 P C -2.534 174.981 177.300 0.360 0.000 1.199 99 P CA 0.422 63.623 63.100 0.168 0.000 0.763 99 P CB -0.017 31.669 31.700 -0.023 0.000 0.790 100 Y N 0.654 121.054 120.300 0.166 0.000 2.605 100 Y HA 0.765 nan 4.550 nan 0.000 0.343 100 Y C -2.332 173.590 175.900 0.038 0.000 1.036 100 Y CA -3.337 54.830 58.100 0.112 0.000 1.065 100 Y CB 3.333 41.819 38.460 0.043 0.000 1.288 100 Y HN -0.312 7.997 8.280 0.049 0.000 0.481 101 D N -2.314 118.074 120.400 -0.019 0.000 2.601 101 D HA 0.123 nan 4.640 nan 0.000 0.230 101 D C -2.138 174.164 176.300 0.005 0.000 1.106 101 D CA -1.494 52.429 54.000 -0.128 0.000 0.873 101 D CB 3.695 44.439 40.800 -0.093 0.000 1.515 101 D HN 0.188 8.638 8.370 0.132 0.000 0.468 102 V N 0.390 120.321 119.914 0.028 0.000 2.376 102 V HA 0.342 nan 4.120 nan 0.000 0.287 102 V C -0.653 175.422 176.094 -0.031 0.000 1.015 102 V CA -2.963 59.342 62.300 0.007 0.000 0.834 102 V CB 1.101 33.008 31.823 0.140 0.000 1.001 102 V HN 0.358 8.550 8.190 0.004 0.000 0.428 103 P HA -0.210 nan 4.420 nan 0.000 0.217 103 P C -0.449 176.858 177.300 0.013 0.000 1.162 103 P CA 2.483 65.540 63.100 -0.071 0.000 0.901 103 P CB 0.391 32.024 31.700 -0.112 0.000 0.793 104 D N -4.263 116.167 120.400 0.050 0.000 2.863 104 D HA 0.171 nan 4.640 nan 0.000 0.323 104 D C -0.042 176.317 176.300 0.098 0.000 1.286 104 D CA -2.276 51.784 54.000 0.100 0.000 0.921 104 D CB -0.566 40.320 40.800 0.144 0.000 1.024 104 D HN -0.287 8.103 8.370 0.033 0.000 0.505 105 Y N 4.926 125.202 120.300 -0.039 0.000 2.096 105 Y HA -0.647 nan 4.550 nan 0.000 0.278 105 Y C 0.118 175.967 175.900 -0.084 0.000 1.192 105 Y CA 4.400 62.458 58.100 -0.071 0.000 1.143 105 Y CB 0.201 38.614 38.460 -0.080 0.000 0.963 105 Y HN -0.366 7.964 8.280 0.183 0.060 0.505 106 A N -3.801 119.111 122.820 0.154 0.000 1.908 106 A HA -0.423 nan 4.320 nan 0.000 0.218 106 A C 2.257 179.809 177.584 -0.053 0.000 1.181 106 A CA 3.204 55.278 52.037 0.062 0.000 0.627 106 A CB -1.313 17.729 19.000 0.071 0.000 0.818 106 A HN 0.473 8.706 8.150 0.185 0.028 0.445 107 S N -0.246 115.432 115.700 -0.037 0.000 2.371 107 S HA -0.220 nan 4.470 nan 0.000 0.224 107 S C 1.800 176.233 174.600 -0.278 0.000 1.029 107 S CA 3.418 61.567 58.200 -0.084 0.000 0.978 107 S CB 0.034 63.266 63.200 0.052 0.000 0.833 107 S HN -0.661 7.931 8.310 0.026 -0.267 0.466 108 L N 2.133 123.135 121.223 -0.369 0.000 2.046 108 L HA -0.324 nan 4.340 nan 0.000 0.208 108 L C 0.832 177.378 176.870 -0.540 0.000 1.077 108 L CA 2.977 57.444 54.840 -0.622 0.000 0.747 108 L CB -0.394 41.326 42.059 -0.564 0.000 0.896 108 L HN -0.341 7.755 8.230 -0.223 0.000 0.432 109 R N -1.578 118.611 120.500 -0.519 0.000 2.091 109 R HA -0.491 nan 4.340 nan 0.000 0.238 109 R C 2.111 178.224 176.300 -0.312 0.000 1.136 109 R CA 3.819 59.645 56.100 -0.456 0.000 0.959 109 R CB -0.332 29.728 30.300 -0.401 0.000 0.856 109 R HN 0.399 8.339 8.270 -0.549 0.000 0.437 110 S N -0.472 115.084 115.700 -0.241 0.000 2.343 110 S HA -0.272 nan 4.470 nan 0.000 0.219 110 S C 1.885 176.380 174.600 -0.175 0.000 1.033 110 S CA 3.277 61.380 58.200 -0.163 0.000 1.014 110 S CB -0.143 62.986 63.200 -0.117 0.000 0.915 110 S HN -0.635 7.447 8.310 -0.241 0.083 0.435 111 L N 0.814 121.883 121.223 -0.258 0.000 2.043 111 L HA -0.379 nan 4.340 nan 0.000 0.212 111 L C 1.982 178.706 176.870 -0.244 0.000 1.075 111 L CA 3.107 57.775 54.840 -0.286 0.000 0.752 111 L CB 0.097 41.856 42.059 -0.501 0.000 0.891 111 L HN 0.028 8.075 8.230 -0.306 0.000 0.432 112 V N -1.975 117.770 119.914 -0.281 0.000 2.379 112 V HA -0.419 nan 4.120 nan 0.000 0.245 112 V C 1.603 177.701 176.094 0.007 0.000 1.044 112 V CA 3.990 66.178 62.300 -0.188 0.000 1.036 112 V CB -0.984 30.660 31.823 -0.300 0.000 0.664 112 V HN -0.103 7.870 8.190 -0.362 0.000 0.453 113 A N -1.020 121.783 122.820 -0.028 0.000 1.940 113 A HA -0.324 nan 4.320 nan 0.000 0.219 113 A C 2.046 179.758 177.584 0.212 0.000 1.176 113 A CA 3.547 55.662 52.037 0.131 0.000 0.631 113 A CB -0.559 18.425 19.000 -0.027 0.000 0.814 113 A HN 0.136 8.122 8.150 -0.153 0.072 0.446 114 S N -4.641 111.092 115.700 0.054 0.000 2.524 114 S HA -0.097 nan 4.470 nan 0.000 0.216 114 S C 1.615 176.191 174.600 -0.040 0.000 0.987 114 S CA 2.244 60.463 58.200 0.031 0.000 0.909 114 S CB -0.126 63.080 63.200 0.010 0.000 0.781 114 S HN 0.176 8.480 8.310 -0.010 0.000 0.521 115 S N 2.129 117.788 115.700 -0.069 0.000 2.368 115 S HA -0.207 nan 4.470 nan 0.000 0.224 115 S C 1.302 175.744 174.600 -0.263 0.000 1.029 115 S CA 1.761 59.887 58.200 -0.124 0.000 0.988 115 S CB -0.002 63.135 63.200 -0.105 0.000 0.838 115 S HN -0.586 7.591 8.310 -0.046 0.104 0.462 116 G N 0.511 109.052 108.800 -0.432 0.000 2.157 116 G HA2 -0.321 nan 3.960 nan 0.000 0.248 116 G HA3 -0.321 nan 3.960 nan 0.000 0.248 116 G C -2.135 171.903 174.900 -1.437 0.000 0.979 116 G CA 0.598 44.994 45.100 -1.174 0.000 0.650 116 G HN -0.183 8.000 8.290 -0.178 0.000 0.529 117 T N -1.345 112.745 114.554 -0.774 0.000 2.916 117 T HA 0.546 nan 4.350 nan 0.000 0.305 117 T C -1.552 173.157 174.700 0.016 0.000 1.119 117 T CA -0.936 60.931 62.100 -0.389 0.000 1.008 117 T CB 1.830 70.576 68.868 -0.203 0.000 1.129 117 T HN -0.577 7.349 8.240 -0.466 0.034 0.480 118 L N 4.168 125.533 121.223 0.236 0.000 2.965 118 L HA 0.360 nan 4.340 nan 0.000 0.254 118 L C -0.639 176.486 176.870 0.425 0.000 1.220 118 L CA -1.080 54.012 54.840 0.420 0.000 1.023 118 L CB 0.723 43.045 42.059 0.438 0.000 1.355 118 L HN 0.581 8.934 8.230 0.204 0.000 0.545 119 E N 0.938 121.282 120.200 0.241 0.000 2.498 119 E HA -0.276 nan 4.350 nan 0.000 0.252 119 E C -1.712 174.942 176.600 0.091 0.000 1.025 119 E CA 1.292 57.766 56.400 0.125 0.000 0.938 119 E CB 0.116 29.825 29.700 0.014 0.000 0.947 119 E HN -0.649 7.735 8.360 0.161 0.073 0.478 120 F N 6.932 126.764 119.950 -0.197 0.000 2.482 120 F HA 0.571 nan 4.527 nan 0.000 0.331 120 F C -1.373 174.185 175.800 -0.402 0.000 1.115 120 F CA -1.174 56.551 58.000 -0.459 0.000 0.955 120 F CB 2.681 41.367 39.000 -0.522 0.000 1.136 120 F HN -0.160 8.502 8.300 0.109 -0.296 0.452 121 I N 7.747 127.615 120.570 -1.170 0.000 2.378 121 I HA 0.250 nan 4.170 nan 0.000 0.291 121 I C -1.108 174.433 176.117 -0.959 0.000 0.992 121 I CA -2.148 58.608 61.300 -0.907 0.000 1.154 121 I CB 1.696 39.009 38.000 -1.145 0.000 1.315 121 I HN 0.891 8.077 8.210 -1.707 0.000 0.448 122 T N 8.265 122.580 114.554 -0.398 0.000 2.856 122 T HA 0.172 nan 4.350 nan 0.000 0.292 122 T C -0.938 173.723 174.700 -0.066 0.000 0.980 122 T CA -0.299 61.717 62.100 -0.140 0.000 1.091 122 T CB 0.423 69.344 68.868 0.089 0.000 0.936 122 T HN 0.254 8.354 8.240 -0.233 0.000 0.503 123 E N 5.000 125.237 120.200 0.062 0.000 2.244 123 E HA 0.304 nan 4.350 nan 0.000 0.266 123 E C -0.067 176.523 176.600 -0.016 0.000 0.914 123 E CA -1.422 54.978 56.400 -0.000 0.000 0.794 123 E CB 3.157 32.834 29.700 -0.038 0.000 1.210 123 E HN 0.370 8.744 8.360 0.198 0.105 0.414 124 G N 2.048 110.763 108.800 -0.141 0.000 3.213 124 G HA2 0.125 nan 3.960 nan 0.000 0.263 124 G HA3 0.125 nan 3.960 nan 0.000 0.263 124 G C -0.775 173.993 174.900 -0.221 0.000 0.829 124 G CA -0.396 44.640 45.100 -0.106 0.000 1.983 124 G HN 0.514 8.696 8.290 -0.180 0.000 0.616 125 F N 2.767 122.669 119.950 -0.081 0.000 2.484 125 F HA -0.077 nan 4.527 nan 0.000 0.360 125 F C 0.003 175.494 175.800 -0.515 0.000 1.101 125 F CA 0.759 58.550 58.000 -0.348 0.000 1.251 125 F CB 1.018 39.830 39.000 -0.313 0.000 1.132 125 F HN -0.591 7.819 8.300 0.252 0.042 0.570 126 T N 5.398 119.658 114.554 -0.490 0.000 2.788 126 T HA 0.173 nan 4.350 nan 0.000 0.296 126 T C -0.801 173.597 174.700 -0.504 0.000 1.009 126 T CA -0.435 61.445 62.100 -0.367 0.000 0.949 126 T CB 0.187 68.934 68.868 -0.201 0.000 0.946 126 T HN 0.120 8.059 8.240 -0.501 0.000 0.453 127 W N 7.380 128.715 121.300 0.058 0.000 2.316 127 W HA 0.147 nan 4.660 nan 0.000 0.339 127 W C -0.233 176.271 176.519 -0.024 0.000 1.002 127 W CA -1.409 55.942 57.345 0.011 0.000 1.465 127 W CB -0.146 29.312 29.460 -0.003 0.000 1.300 127 W HN 0.328 8.490 8.180 -0.029 0.000 0.378 128 T N -0.791 113.816 114.554 0.090 0.000 2.743 128 T HA 0.248 nan 4.350 nan 0.000 0.293 128 T C 0.683 175.397 174.700 0.022 0.000 0.945 128 T CA -0.587 61.538 62.100 0.041 0.000 1.030 128 T CB -0.048 68.824 68.868 0.006 0.000 0.912 128 T HN 0.127 8.401 8.240 0.056 0.000 0.483 129 G N 4.209 113.010 108.800 0.000 0.000 2.179 129 G HA2 -0.302 nan 3.960 nan 0.000 0.220 129 G HA3 -0.302 nan 3.960 nan 0.000 0.220 129 G C -2.269 172.575 174.900 -0.093 0.000 0.990 129 G CA 0.085 45.165 45.100 -0.033 0.000 0.646 129 G HN 0.556 8.852 8.290 0.010 0.000 0.517 130 V N -5.881 113.970 119.914 -0.105 0.000 3.074 130 V HA 0.721 nan 4.120 nan 0.000 0.314 130 V C -0.766 175.268 176.094 -0.100 0.000 1.117 130 V CA -3.278 58.906 62.300 -0.193 0.000 1.014 130 V CB 2.164 33.763 31.823 -0.373 0.000 1.057 130 V HN -0.798 7.371 8.190 -0.035 0.000 0.438 131 T N 4.924 119.408 114.554 -0.116 0.000 2.749 131 T HA 0.278 nan 4.350 nan 0.000 0.295 131 T C -0.647 173.991 174.700 -0.103 0.000 0.936 131 T CA 0.214 62.256 62.100 -0.096 0.000 1.060 131 T CB 0.064 68.858 68.868 -0.123 0.000 0.904 131 T HN 0.361 8.413 8.240 -0.140 0.104 0.500 132 Q N 5.492 125.260 119.800 -0.053 0.000 2.237 132 Q HA 0.203 nan 4.340 nan 0.000 0.219 132 Q C 0.137 176.099 176.000 -0.063 0.000 0.999 132 Q CA 0.028 55.808 55.803 -0.038 0.000 0.959 132 Q CB 1.256 30.029 28.738 0.057 0.000 1.173 132 Q HN 0.350 8.604 8.270 -0.025 0.000 0.527 133 N N -4.271 114.407 118.700 -0.036 0.000 2.747 133 N HA -0.405 nan 4.740 nan 0.000 0.249 133 N C -0.225 175.219 175.510 -0.110 0.000 1.107 133 N CA 0.609 53.644 53.050 -0.024 0.000 0.707 133 N CB -1.418 37.075 38.487 0.009 0.000 1.054 133 N HN 0.295 8.992 8.380 -0.019 -0.329 0.555 134 G N -0.389 108.267 108.800 -0.241 0.000 2.414 134 G HA2 -0.175 nan 3.960 nan 0.000 0.236 134 G HA3 -0.175 nan 3.960 nan 0.000 0.236 134 G C -1.602 173.108 174.900 -0.316 0.000 1.293 134 G CA 0.324 45.135 45.100 -0.482 0.000 0.869 134 G HN -0.158 7.969 8.290 -0.219 0.032 0.556 135 R N -0.175 120.185 120.500 -0.233 0.000 2.869 135 R HA 0.666 nan 4.340 nan 0.000 0.263 135 R C -2.093 174.312 176.300 0.175 0.000 1.066 135 R CA -1.933 54.210 56.100 0.071 0.000 0.960 135 R CB 3.132 33.490 30.300 0.097 0.000 1.221 135 R HN -0.187 7.886 8.270 -0.329 0.000 0.474 136 S N -1.792 114.121 115.700 0.354 0.000 2.546 136 S HA 0.240 nan 4.470 nan 0.000 0.274 136 S C 0.021 174.746 174.600 0.209 0.000 1.121 136 S CA -1.818 56.600 58.200 0.362 0.000 0.887 136 S CB 2.804 66.426 63.200 0.704 0.000 1.094 136 S HN 0.658 9.142 8.310 0.380 0.053 0.474 137 N N 5.815 124.591 118.700 0.126 0.000 2.515 137 N HA -0.064 nan 4.740 nan 0.000 0.185 137 N C 0.400 175.930 175.510 0.032 0.000 1.109 137 N CA 1.558 54.647 53.050 0.064 0.000 0.903 137 N CB -0.360 38.149 38.487 0.036 0.000 0.969 137 N HN 0.535 8.992 8.380 0.127 0.000 0.450 138 A N -2.339 120.491 122.820 0.017 0.000 2.238 138 A HA 0.032 nan 4.320 nan 0.000 0.208 138 A C -0.814 176.762 177.584 -0.014 0.000 1.177 138 A CA 0.465 52.473 52.037 -0.049 0.000 0.804 138 A CB 0.254 19.148 19.000 -0.177 0.000 0.823 138 A HN -0.364 7.784 8.150 0.054 0.035 0.482 139 c N -2.432 116.191 118.600 0.038 0.000 3.414 139 c HA 0.238 nan 4.570 nan 0.000 0.208 139 c C -1.750 172.361 174.090 0.035 0.000 1.422 139 c CA -1.753 54.572 56.329 -0.006 0.000 1.437 139 c CB -1.497 40.971 42.510 -0.070 0.000 1.850 139 c HN -0.540 7.568 8.230 0.091 0.177 0.481 140 K N 2.437 122.860 120.400 0.038 0.000 2.436 140 K HA -0.202 nan 4.320 nan 0.000 0.282 140 K C -0.966 175.663 176.600 0.049 0.000 1.044 140 K CA 0.505 56.820 56.287 0.046 0.000 1.028 140 K CB 0.093 32.617 32.500 0.040 0.000 0.919 140 K HN -0.160 8.109 8.250 0.031 0.000 0.474 141 R N 8.007 128.539 120.500 0.053 0.000 2.275 141 R HA 0.076 nan 4.340 nan 0.000 0.326 141 R C -0.205 176.123 176.300 0.046 0.000 0.973 141 R CA -1.117 55.014 56.100 0.052 0.000 0.854 141 R CB 0.731 31.065 30.300 0.056 0.000 1.156 141 R HN -0.310 7.888 8.270 0.057 0.106 0.487 142 G N 8.187 117.013 108.800 0.045 0.000 2.531 142 G HA2 -0.337 nan 3.960 nan 0.000 0.274 142 G HA3 -0.337 nan 3.960 nan 0.000 0.274 142 G C -1.660 173.260 174.900 0.034 0.000 1.159 142 G CA 0.230 45.353 45.100 0.038 0.000 0.969 142 G HN 0.135 8.455 8.290 0.050 0.000 0.554 143 P HA 0.020 nan 4.420 nan 0.000 0.221 143 P C -0.456 176.860 177.300 0.027 0.000 1.155 143 P CA 0.524 63.639 63.100 0.025 0.000 0.812 143 P CB 0.658 32.371 31.700 0.021 0.000 0.801 144 G N -1.426 107.392 108.800 0.030 0.000 2.563 144 G HA2 0.051 nan 3.960 nan 0.000 0.283 144 G HA3 0.051 nan 3.960 nan 0.000 0.283 144 G C -0.344 174.581 174.900 0.042 0.000 1.309 144 G CA -1.538 43.581 45.100 0.032 0.000 1.022 144 G HN -0.682 7.585 8.290 0.032 0.041 0.501 145 S N -0.810 114.918 115.700 0.046 0.000 2.634 145 S HA 0.197 nan 4.470 nan 0.000 0.254 145 S C -0.355 174.297 174.600 0.087 0.000 1.299 145 S CA 1.951 60.192 58.200 0.068 0.000 0.974 145 S CB 0.668 63.908 63.200 0.067 0.000 1.001 145 S HN 0.144 8.476 8.310 0.036 0.000 0.584 146 G N -2.600 106.280 108.800 0.133 0.000 2.430 146 G HA2 0.115 nan 3.960 nan 0.000 0.300 146 G HA3 0.115 nan 3.960 nan 0.000 0.300 146 G C -3.047 172.018 174.900 0.275 0.000 1.330 146 G CA 0.508 45.700 45.100 0.154 0.000 0.813 146 G HN -0.119 8.269 8.290 0.164 0.000 0.487 147 F N -2.234 117.714 119.950 -0.004 0.000 3.016 147 F HA 0.460 nan 4.527 nan 0.000 0.324 147 F C -2.029 173.687 175.800 -0.140 0.000 1.196 147 F CA -2.442 55.515 58.000 -0.071 0.000 0.929 147 F CB 3.833 42.901 39.000 0.113 0.000 1.440 147 F HN -0.227 8.198 8.300 0.208 0.000 0.505 148 F N 0.717 120.464 119.950 -0.339 0.000 2.529 148 F HA -0.037 nan 4.527 nan 0.000 0.365 148 F C 1.445 177.236 175.800 -0.015 0.000 1.102 148 F CA 0.729 58.600 58.000 -0.215 0.000 1.271 148 F CB -0.035 38.737 39.000 -0.381 0.000 1.120 148 F HN 0.060 7.633 8.300 -1.212 0.000 0.579 149 S N 5.649 121.423 115.700 0.122 0.000 2.419 149 S HA -0.357 nan 4.470 nan 0.000 0.233 149 S C 1.290 175.893 174.600 0.004 0.000 1.016 149 S CA 2.793 61.033 58.200 0.067 0.000 0.974 149 S CB -0.025 63.183 63.200 0.014 0.000 0.786 149 S HN 0.730 8.981 8.310 0.105 0.122 0.492 150 R N -0.831 119.638 120.500 -0.051 0.000 2.359 150 R HA 0.213 nan 4.340 nan 0.000 0.231 150 R C -1.778 174.546 176.300 0.040 0.000 0.913 150 R CA -0.747 55.216 56.100 -0.229 0.000 1.075 150 R CB 0.288 30.341 30.300 -0.412 0.000 1.087 150 R HN -0.679 7.574 8.270 0.016 0.027 0.515 151 L N -2.694 118.638 121.223 0.182 0.000 2.323 151 L HA 0.481 nan 4.340 nan 0.000 0.265 151 L C -2.457 174.614 176.870 0.334 0.000 1.012 151 L CA -1.444 53.558 54.840 0.269 0.000 0.820 151 L CB 3.717 45.949 42.059 0.288 0.000 1.334 151 L HN -0.532 7.763 8.230 0.221 0.067 0.427 152 N N -0.386 118.457 118.700 0.237 0.000 2.540 152 N HA 0.256 nan 4.740 nan 0.000 0.275 152 N C -2.201 173.337 175.510 0.046 0.000 1.053 152 N CA -0.910 52.223 53.050 0.138 0.000 0.876 152 N CB 1.932 40.467 38.487 0.081 0.000 1.284 152 N HN 0.257 8.747 8.380 0.183 0.000 0.518 153 W N 6.922 128.070 121.300 -0.254 0.000 2.437 153 W HA 0.252 nan 4.660 nan 0.000 0.312 153 W C -2.003 174.361 176.519 -0.259 0.000 1.242 153 W CA -1.992 55.135 57.345 -0.362 0.000 1.340 153 W CB 0.116 29.096 29.460 -0.801 0.000 1.327 153 W HN 0.442 8.637 8.180 0.026 0.000 0.476 154 L N 8.609 129.930 121.223 0.162 0.000 2.307 154 L HA 0.559 nan 4.340 nan 0.000 0.282 154 L C -1.057 175.949 176.870 0.225 0.000 1.051 154 L CA -0.643 54.209 54.840 0.020 0.000 0.804 154 L CB 0.471 42.448 42.059 -0.136 0.000 1.197 154 L HN -0.395 7.984 8.230 0.249 0.000 0.431 155 T N -2.151 112.412 114.554 0.015 0.000 2.864 155 T HA 0.662 nan 4.350 nan 0.000 0.289 155 T C -0.773 173.942 174.700 0.024 0.000 1.082 155 T CA -2.167 59.955 62.100 0.036 0.000 1.009 155 T CB 3.023 71.709 68.868 -0.303 0.000 1.234 155 T HN 0.346 8.522 8.240 -0.106 0.000 0.526 156 K N -0.975 119.480 120.400 0.091 0.000 2.276 156 K HA 0.155 nan 4.320 nan 0.000 0.259 156 K C -0.898 175.676 176.600 -0.043 0.000 1.001 156 K CA 0.152 56.477 56.287 0.063 0.000 0.927 156 K CB 0.549 33.119 32.500 0.118 0.000 0.969 156 K HN 0.134 8.412 8.250 0.047 0.000 0.490 157 S N 1.142 116.817 115.700 -0.043 0.000 2.474 157 S HA 0.163 nan 4.470 nan 0.000 0.321 157 S C 0.403 174.992 174.600 -0.019 0.000 1.080 157 S CA -1.334 56.841 58.200 -0.042 0.000 1.106 157 S CB 0.586 63.761 63.200 -0.042 0.000 0.984 157 S HN -0.166 8.122 8.310 -0.037 0.000 0.464 158 G N 7.508 116.294 108.800 -0.023 0.000 2.815 158 G HA2 -0.409 nan 3.960 nan 0.000 0.326 158 G HA3 -0.409 nan 3.960 nan 0.000 0.326 158 G C 0.054 174.952 174.900 -0.003 0.000 1.191 158 G CA 1.598 46.690 45.100 -0.014 0.000 0.965 158 G HN 0.426 8.695 8.290 -0.034 0.000 0.564 159 S N 4.799 120.505 115.700 0.009 0.000 2.749 159 S HA 0.224 nan 4.470 nan 0.000 0.246 159 S C -1.821 172.803 174.600 0.041 0.000 1.023 159 S CA -0.082 58.130 58.200 0.020 0.000 1.012 159 S CB 1.269 64.479 63.200 0.016 0.000 0.942 159 S HN 0.206 8.521 8.310 0.009 0.000 0.531 160 T N 0.882 115.467 114.554 0.052 0.000 2.932 160 T HA 0.328 nan 4.350 nan 0.000 0.318 160 T C -2.896 171.882 174.700 0.130 0.000 1.265 160 T CA -0.473 61.679 62.100 0.087 0.000 1.036 160 T CB 2.570 71.474 68.868 0.060 0.000 1.209 160 T HN -0.407 7.804 8.240 0.035 0.050 0.484 161 Y N 3.939 124.265 120.300 0.043 0.000 2.338 161 Y HA 0.416 nan 4.550 nan 0.000 0.328 161 Y C -2.621 173.313 175.900 0.057 0.000 0.965 161 Y CA -3.921 54.216 58.100 0.061 0.000 1.208 161 Y CB 1.819 40.336 38.460 0.096 0.000 1.132 161 Y HN 0.348 8.780 8.280 0.253 0.000 0.469 162 P HA 0.065 nan 4.420 nan 0.000 0.279 162 P C -1.649 175.776 177.300 0.208 0.000 1.282 162 P CA -0.993 62.189 63.100 0.138 0.000 0.788 162 P CB 1.050 32.783 31.700 0.054 0.000 1.139 163 V N -0.884 119.113 119.914 0.139 0.000 2.389 163 V HA -0.002 nan 4.120 nan 0.000 0.264 163 V C -0.069 176.097 176.094 0.120 0.000 1.049 163 V CA -0.254 62.126 62.300 0.135 0.000 0.932 163 V CB -0.503 31.369 31.823 0.082 0.000 1.011 163 V HN -0.024 8.226 8.190 0.100 0.000 0.475 164 L N 8.680 130.001 121.223 0.162 0.000 2.380 164 L HA 0.090 nan 4.340 nan 0.000 0.273 164 L C -0.643 176.304 176.870 0.127 0.000 1.138 164 L CA 0.093 55.038 54.840 0.175 0.000 0.832 164 L CB 0.855 43.084 42.059 0.284 0.000 1.124 164 L HN 0.718 9.076 8.230 0.214 0.000 0.454 165 N N 2.561 121.315 118.700 0.089 0.000 2.707 165 N HA 0.204 nan 4.740 nan 0.000 0.249 165 N C -1.198 174.317 175.510 0.007 0.000 1.299 165 N CA -0.322 52.752 53.050 0.040 0.000 0.769 165 N CB 0.834 39.332 38.487 0.018 0.000 1.236 165 N HN 0.008 8.436 8.380 0.080 0.000 0.524 166 V N -0.427 119.492 119.914 0.009 0.000 2.975 166 V HA 0.532 nan 4.120 nan 0.000 0.318 166 V C -2.091 173.986 176.094 -0.028 0.000 1.077 166 V CA -2.993 59.272 62.300 -0.058 0.000 1.000 166 V CB 3.082 34.794 31.823 -0.185 0.000 1.066 166 V HN 0.185 8.410 8.190 0.057 0.000 0.452 167 T N 1.491 116.012 114.554 -0.056 0.000 2.916 167 T HA 0.511 nan 4.350 nan 0.000 0.305 167 T C -1.590 173.052 174.700 -0.096 0.000 1.119 167 T CA -0.177 61.891 62.100 -0.054 0.000 1.008 167 T CB 1.609 70.439 68.868 -0.063 0.000 1.129 167 T HN 0.011 8.193 8.240 -0.096 0.000 0.480 168 M N 5.742 125.290 119.600 -0.087 0.000 2.149 168 M HA 0.612 nan 4.480 nan 0.000 0.273 168 M C -2.983 173.276 176.300 -0.069 0.000 0.972 168 M CA -2.752 52.467 55.300 -0.135 0.000 0.984 168 M CB 4.042 36.540 32.600 -0.169 0.000 1.699 168 M HN 0.552 8.805 8.290 -0.061 0.000 0.462 169 P HA 0.250 nan 4.420 nan 0.000 0.279 169 P C -1.822 175.435 177.300 -0.072 0.000 1.239 169 P CA -0.768 62.294 63.100 -0.065 0.000 0.789 169 P CB 0.572 32.227 31.700 -0.074 0.000 0.933 170 N N 2.003 120.656 118.700 -0.078 0.000 2.469 170 N HA 0.060 nan 4.740 nan 0.000 0.239 170 N C -0.212 175.195 175.510 -0.172 0.000 1.053 170 N CA -1.227 51.735 53.050 -0.146 0.000 0.937 170 N CB 0.373 38.779 38.487 -0.134 0.000 1.163 170 N HN 0.184 8.526 8.380 -0.062 0.000 0.509 171 N N 4.915 123.499 118.700 -0.193 0.000 2.236 171 N HA 0.020 nan 4.740 nan 0.000 0.196 171 N C -0.254 175.127 175.510 -0.214 0.000 1.114 171 N CA 0.406 53.357 53.050 -0.164 0.000 0.859 171 N CB 1.516 39.934 38.487 -0.115 0.000 0.982 171 N HN 0.243 8.496 8.380 -0.212 0.000 0.493 172 D N 0.406 120.583 120.400 -0.371 0.000 2.478 172 D HA 0.130 nan 4.640 nan 0.000 0.269 172 D C -1.122 174.902 176.300 -0.459 0.000 1.232 172 D CA -0.207 53.489 54.000 -0.507 0.000 1.059 172 D CB 0.808 40.939 40.800 -1.115 0.000 1.104 172 D HN -0.524 7.736 8.370 -0.436 -0.152 0.566 173 N N -1.553 116.913 118.700 -0.389 0.000 2.389 173 N HA 0.068 nan 4.740 nan 0.000 0.260 173 N C -1.595 173.893 175.510 -0.037 0.000 1.191 173 N CA -0.260 52.701 53.050 -0.149 0.000 0.885 173 N CB -0.330 38.147 38.487 -0.016 0.000 1.162 173 N HN 0.242 8.392 8.380 -0.384 0.000 0.512 174 F N -3.897 116.032 119.950 -0.034 0.000 2.643 174 F HA 0.212 nan 4.527 nan 0.000 0.314 174 F C -1.835 173.936 175.800 -0.049 0.000 1.096 174 F CA -2.103 55.880 58.000 -0.028 0.000 0.953 174 F CB 2.095 41.086 39.000 -0.015 0.000 1.345 174 F HN -0.857 6.868 8.300 -0.839 0.071 0.468 175 D N 0.402 120.953 120.400 0.252 0.000 2.341 175 D HA 0.095 nan 4.640 nan 0.000 0.245 175 D C -0.832 175.590 176.300 0.203 0.000 1.106 175 D CA 0.245 54.336 54.000 0.153 0.000 0.905 175 D CB 1.023 41.901 40.800 0.131 0.000 1.202 175 D HN 0.065 8.585 8.370 0.251 0.000 0.426 176 K N 0.197 120.636 120.400 0.065 0.000 2.323 176 K HA 0.664 nan 4.320 nan 0.000 0.259 176 K C -1.468 175.157 176.600 0.042 0.000 0.947 176 K CA -1.252 55.002 56.287 -0.054 0.000 0.819 176 K CB 2.742 34.993 32.500 -0.415 0.000 1.109 176 K HN 0.166 8.451 8.250 0.058 0.000 0.429 177 L N 5.658 126.957 121.223 0.126 0.000 2.257 177 L HA 0.469 nan 4.340 nan 0.000 0.290 177 L C -2.135 174.886 176.870 0.252 0.000 1.044 177 L CA -0.941 54.043 54.840 0.240 0.000 0.810 177 L CB 1.584 43.782 42.059 0.232 0.000 1.193 177 L HN 0.407 8.753 8.230 0.194 0.000 0.425 178 Y N 7.470 128.062 120.300 0.486 0.000 2.331 178 Y HA 0.273 nan 4.550 nan 0.000 0.338 178 Y C -1.117 175.116 175.900 0.554 0.000 0.992 178 Y CA -0.925 57.499 58.100 0.541 0.000 1.121 178 Y CB 2.061 40.820 38.460 0.500 0.000 1.184 178 Y HN 0.915 9.554 8.280 0.598 0.000 0.469 179 I N 4.926 125.883 120.570 0.646 0.000 2.321 179 I HA 0.408 nan 4.170 nan 0.000 0.291 179 I C -1.168 175.193 176.117 0.407 0.000 0.998 179 I CA -2.029 59.501 61.300 0.383 0.000 1.227 179 I CB 0.100 38.252 38.000 0.255 0.000 1.368 179 I HN 0.351 8.992 8.210 0.719 0.000 0.466 180 W N 2.179 123.607 121.300 0.214 0.000 3.165 180 W HA 0.761 nan 4.660 nan 0.000 0.351 180 W C -2.610 173.980 176.519 0.118 0.000 1.164 180 W CA -1.930 55.497 57.345 0.137 0.000 1.074 180 W CB 2.320 31.848 29.460 0.114 0.000 1.499 180 W HN 0.665 8.673 8.180 -0.286 0.000 0.600 181 G N -3.349 105.700 108.800 0.414 0.000 2.663 181 G HA2 0.734 nan 3.960 nan 0.000 0.299 181 G HA3 0.734 nan 3.960 nan 0.000 0.299 181 G C -3.326 171.749 174.900 0.293 0.000 1.372 181 G CA -0.420 44.818 45.100 0.229 0.000 0.781 181 G HN 0.037 8.648 8.290 0.536 0.000 0.491 182 I N -1.464 119.186 120.570 0.134 0.000 2.686 182 I HA 0.605 nan 4.170 nan 0.000 0.295 182 I C -2.570 173.429 176.117 -0.197 0.000 1.114 182 I CA -1.945 59.340 61.300 -0.024 0.000 1.038 182 I CB 3.896 41.891 38.000 -0.009 0.000 1.238 182 I HN -0.035 8.236 8.210 0.102 0.000 0.420 183 H N 9.301 128.163 119.070 -0.347 0.000 2.517 183 H HA 0.308 nan 4.556 nan 0.000 0.317 183 H C -1.456 173.699 175.328 -0.288 0.000 1.080 183 H CA -1.536 54.331 56.048 -0.303 0.000 1.301 183 H CB 1.803 31.442 29.762 -0.204 0.000 1.425 183 H HN 0.141 8.315 8.280 -0.176 0.000 0.471 184 H N 7.908 126.797 119.070 -0.302 0.000 2.690 184 H HA 0.364 nan 4.556 nan 0.000 0.289 184 H C -2.077 173.031 175.328 -0.367 0.000 1.089 184 H CA -2.055 53.862 56.048 -0.218 0.000 1.299 184 H CB 0.507 30.215 29.762 -0.090 0.000 1.405 184 H HN 0.471 8.528 8.280 -0.371 0.000 0.463 185 P HA 0.125 nan 4.420 nan 0.000 0.274 185 P C -0.228 177.121 177.300 0.081 0.000 1.237 185 P CA -0.066 63.052 63.100 0.030 0.000 0.793 185 P CB 0.930 32.772 31.700 0.235 0.000 0.977 186 S N -1.045 114.724 115.700 0.116 0.000 2.425 186 S HA -0.072 nan 4.470 nan 0.000 0.225 186 S C -0.848 173.810 174.600 0.097 0.000 1.024 186 S CA 2.764 61.025 58.200 0.102 0.000 0.951 186 S CB 0.470 63.739 63.200 0.115 0.000 0.796 186 S HN 0.499 9.376 8.310 0.158 -0.472 0.498 187 T N -5.962 108.657 114.554 0.109 0.000 2.906 187 T HA 0.271 nan 4.350 nan 0.000 0.295 187 T C 0.151 174.908 174.700 0.095 0.000 1.075 187 T CA -2.112 60.043 62.100 0.092 0.000 1.005 187 T CB 3.308 72.228 68.868 0.088 0.000 1.136 187 T HN -0.611 7.708 8.240 0.130 0.000 0.498 188 N N 2.154 120.900 118.700 0.077 0.000 2.223 188 N HA -0.405 nan 4.740 nan 0.000 0.185 188 N C 1.742 177.296 175.510 0.074 0.000 1.016 188 N CA 3.991 57.086 53.050 0.075 0.000 0.863 188 N CB -0.237 38.284 38.487 0.058 0.000 0.983 188 N HN 0.533 8.954 8.380 0.067 0.000 0.429 189 Q N 0.322 120.163 119.800 0.067 0.000 2.050 189 Q HA -0.281 nan 4.340 nan 0.000 0.202 189 Q C 1.609 177.648 176.000 0.065 0.000 0.980 189 Q CA 3.525 59.363 55.803 0.057 0.000 0.840 189 Q CB -0.447 28.322 28.738 0.052 0.000 0.898 189 Q HN 0.278 8.569 8.270 0.066 0.018 0.424 190 E N -0.391 119.863 120.200 0.091 0.000 2.085 190 E HA -0.470 nan 4.350 nan 0.000 0.194 190 E C 2.028 178.700 176.600 0.120 0.000 0.994 190 E CA 3.125 59.593 56.400 0.113 0.000 0.801 190 E CB -0.251 29.552 29.700 0.172 0.000 0.743 190 E HN -0.441 7.977 8.360 0.096 0.000 0.453 191 Q N -1.198 118.699 119.800 0.161 0.000 2.061 191 Q HA -0.321 nan 4.340 nan 0.000 0.204 191 Q C 2.353 178.435 176.000 0.135 0.000 0.984 191 Q CA 3.142 59.079 55.803 0.224 0.000 0.846 191 Q CB -0.268 28.581 28.738 0.185 0.000 0.902 191 Q HN -0.162 8.118 8.270 0.147 0.077 0.421 192 T N -3.017 111.583 114.554 0.076 0.000 2.942 192 T HA -0.117 nan 4.350 nan 0.000 0.265 192 T C 3.028 177.727 174.700 -0.001 0.000 1.062 192 T CA 3.440 65.566 62.100 0.044 0.000 1.139 192 T CB -0.915 67.978 68.868 0.042 0.000 0.883 192 T HN -0.270 7.930 8.240 0.075 0.085 0.468 193 S N 4.109 119.797 115.700 -0.020 0.000 2.359 193 S HA -0.351 nan 4.470 nan 0.000 0.224 193 S C 2.001 176.515 174.600 -0.142 0.000 1.035 193 S CA 4.258 62.424 58.200 -0.057 0.000 1.018 193 S CB -0.225 62.950 63.200 -0.043 0.000 0.876 193 S HN 0.227 8.541 8.310 0.007 0.000 0.448 194 L N -0.168 120.891 121.223 -0.274 0.000 2.102 194 L HA -0.207 nan 4.340 nan 0.000 0.202 194 L C 1.574 178.091 176.870 -0.588 0.000 1.076 194 L CA 3.438 57.921 54.840 -0.595 0.000 0.761 194 L CB 0.577 41.997 42.059 -1.064 0.000 0.921 194 L HN -0.003 8.102 8.230 -0.209 0.000 0.444 195 Y N -6.886 113.433 120.300 0.031 0.000 2.481 195 Y HA 0.047 nan 4.550 nan 0.000 0.247 195 Y C 0.787 176.655 175.900 -0.053 0.000 1.151 195 Y CA 0.251 58.308 58.100 -0.072 0.000 1.238 195 Y CB -0.301 38.007 38.460 -0.254 0.000 1.179 195 Y HN 0.257 8.379 8.280 -0.264 0.000 0.524 196 V N -2.386 117.572 119.914 0.075 0.000 0.595 196 V HA -0.640 nan 4.120 nan 0.000 0.092 196 V C 0.507 176.637 176.094 0.060 0.000 1.786 196 V CA 2.982 65.323 62.300 0.069 0.000 3.384 196 V CB -1.166 30.716 31.823 0.098 0.000 0.670 196 V HN -0.383 7.732 8.190 0.024 0.090 0.691 197 Q N -0.115 119.714 119.800 0.049 0.000 2.304 197 Q HA -0.075 nan 4.340 nan 0.000 0.301 197 Q C -0.332 175.690 176.000 0.037 0.000 1.063 197 Q CA 0.313 56.133 55.803 0.028 0.000 0.947 197 Q CB 0.478 29.211 28.738 -0.008 0.000 1.201 197 Q HN -0.158 8.093 8.270 0.048 0.048 0.389 198 A N 2.879 125.719 122.820 0.035 0.000 2.235 198 A HA -0.042 nan 4.320 nan 0.000 0.208 198 A C -0.682 176.923 177.584 0.035 0.000 1.172 198 A CA 1.216 53.278 52.037 0.042 0.000 0.786 198 A CB 0.164 19.186 19.000 0.036 0.000 0.804 198 A HN 0.253 8.421 8.150 0.030 0.000 0.479 199 S N -3.056 112.653 115.700 0.014 0.000 2.750 199 S HA 0.164 nan 4.470 nan 0.000 0.276 199 S C -0.759 173.818 174.600 -0.038 0.000 1.165 199 S CA -0.530 57.670 58.200 -0.000 0.000 1.047 199 S CB 0.750 63.951 63.200 0.003 0.000 1.056 199 S HN -0.824 7.421 8.310 0.007 0.069 0.481 200 G N 2.786 111.542 108.800 -0.073 0.000 2.621 200 G HA2 0.280 nan 3.960 nan 0.000 0.271 200 G HA3 0.280 nan 3.960 nan 0.000 0.271 200 G C -1.995 172.840 174.900 -0.109 0.000 1.236 200 G CA -0.461 44.548 45.100 -0.150 0.000 0.958 200 G HN 0.143 8.401 8.290 -0.053 0.000 0.512 201 R N -1.861 118.564 120.500 -0.126 0.000 2.633 201 R HA 0.261 nan 4.340 nan 0.000 0.255 201 R C -2.193 174.046 176.300 -0.102 0.000 1.106 201 R CA 0.316 56.363 56.100 -0.089 0.000 0.959 201 R CB 3.243 33.505 30.300 -0.064 0.000 1.259 201 R HN -0.341 7.826 8.270 -0.172 0.000 0.453 202 V N 6.408 126.260 119.914 -0.103 0.000 2.531 202 V HA 0.666 nan 4.120 nan 0.000 0.301 202 V C -1.999 173.988 176.094 -0.179 0.000 1.034 202 V CA -1.016 61.197 62.300 -0.144 0.000 0.865 202 V CB 3.173 34.924 31.823 -0.119 0.000 0.995 202 V HN 0.678 8.816 8.190 -0.087 0.000 0.424 203 T N 9.422 123.850 114.554 -0.211 0.000 2.847 203 T HA 0.594 nan 4.350 nan 0.000 0.291 203 T C -1.926 172.589 174.700 -0.309 0.000 0.998 203 T CA -0.527 61.448 62.100 -0.208 0.000 0.967 203 T CB 1.126 69.919 68.868 -0.125 0.000 0.954 203 T HN 0.648 8.774 8.240 -0.190 0.000 0.441 204 V N 7.906 127.575 119.914 -0.408 0.000 2.448 204 V HA 0.809 nan 4.120 nan 0.000 0.295 204 V C -1.826 174.139 176.094 -0.214 0.000 1.025 204 V CA -1.680 60.345 62.300 -0.458 0.000 0.859 204 V CB 1.555 32.809 31.823 -0.949 0.000 0.988 204 V HN 0.820 8.805 8.190 -0.342 0.000 0.431 205 S N 6.223 121.832 115.700 -0.151 0.000 2.651 205 S HA 0.884 nan 4.470 nan 0.000 0.279 205 S C -1.327 173.242 174.600 -0.052 0.000 1.148 205 S CA -1.462 56.691 58.200 -0.078 0.000 0.837 205 S CB 3.384 66.541 63.200 -0.071 0.000 1.138 205 S HN 0.516 8.725 8.310 -0.169 0.000 0.478 206 T N -4.308 110.232 114.554 -0.023 0.000 2.693 206 T HA 0.598 nan 4.350 nan 0.000 0.278 206 T C 0.842 175.536 174.700 -0.011 0.000 0.994 206 T CA -1.595 60.499 62.100 -0.009 0.000 1.033 206 T CB 2.761 71.642 68.868 0.020 0.000 1.342 206 T HN 0.300 8.528 8.240 -0.020 0.000 0.538 207 R N -0.724 119.772 120.500 -0.007 0.000 2.148 207 R HA -0.172 nan 4.340 nan 0.000 0.227 207 R C 1.618 177.916 176.300 -0.003 0.000 1.103 207 R CA 2.737 58.833 56.100 -0.008 0.000 0.983 207 R CB 0.266 30.562 30.300 -0.007 0.000 0.874 207 R HN 0.366 9.125 8.270 -0.003 -0.491 0.451 208 R N -3.348 117.154 120.500 0.004 0.000 2.189 208 R HA -0.014 nan 4.340 nan 0.000 0.203 208 R C 0.008 176.311 176.300 0.004 0.000 1.012 208 R CA 1.035 57.140 56.100 0.008 0.000 1.015 208 R CB 0.764 31.075 30.300 0.019 0.000 0.938 208 R HN 0.023 8.264 8.270 0.008 0.034 0.472 209 S N -2.818 112.882 115.700 0.000 0.000 2.671 209 S HA 0.301 nan 4.470 nan 0.000 0.277 209 S C -2.230 172.360 174.600 -0.017 0.000 1.165 209 S CA -1.076 57.120 58.200 -0.006 0.000 0.822 209 S CB 2.550 65.748 63.200 -0.003 0.000 1.150 209 S HN -0.619 7.691 8.310 -0.001 0.000 0.479 210 Q N -3.634 116.152 119.800 -0.023 0.000 2.386 210 Q HA 0.558 nan 4.340 nan 0.000 0.274 210 Q C -1.738 174.242 176.000 -0.033 0.000 1.011 210 Q CA -0.507 55.274 55.803 -0.036 0.000 0.867 210 Q CB 3.313 32.026 28.738 -0.041 0.000 1.409 210 Q HN 0.046 8.302 8.270 -0.022 0.000 0.395 211 Q N 0.709 120.487 119.800 -0.037 0.000 2.321 211 Q HA 0.402 nan 4.340 nan 0.000 0.270 211 Q C -1.857 174.105 176.000 -0.064 0.000 1.032 211 Q CA -0.468 55.321 55.803 -0.024 0.000 0.784 211 Q CB 4.390 33.170 28.738 0.071 0.000 1.264 211 Q HN 0.563 8.796 8.270 -0.061 0.000 0.448 212 T N 5.910 120.424 114.554 -0.068 0.000 2.812 212 T HA 0.713 nan 4.350 nan 0.000 0.282 212 T C -0.997 173.656 174.700 -0.079 0.000 0.990 212 T CA -0.700 61.352 62.100 -0.080 0.000 0.960 212 T CB 0.720 69.550 68.868 -0.062 0.000 0.948 212 T HN 0.075 8.281 8.240 -0.057 0.000 0.438 213 I N 6.440 126.957 120.570 -0.088 0.000 2.474 213 I HA 0.352 nan 4.170 nan 0.000 0.294 213 I C -1.985 174.112 176.117 -0.033 0.000 1.005 213 I CA -1.559 59.692 61.300 -0.080 0.000 1.113 213 I CB 3.679 41.568 38.000 -0.186 0.000 1.289 213 I HN 0.927 9.085 8.210 -0.087 0.000 0.436 214 I N 0.272 120.846 120.570 0.005 0.000 2.493 214 I HA 0.662 nan 4.170 nan 0.000 0.298 214 I C -2.100 174.057 176.117 0.067 0.000 0.998 214 I CA -3.860 57.444 61.300 0.007 0.000 1.137 214 I CB 1.820 39.822 38.000 0.004 0.000 1.310 214 I HN -0.117 8.108 8.210 0.025 0.000 0.445 215 P HA 0.078 nan 4.420 nan 0.000 0.273 215 P C -2.213 175.233 177.300 0.244 0.000 1.250 215 P CA -0.461 62.723 63.100 0.140 0.000 0.793 215 P CB 0.801 32.481 31.700 -0.034 0.000 1.011 216 N N -1.199 117.751 118.700 0.416 0.000 2.480 216 N HA 0.276 nan 4.740 nan 0.000 0.289 216 N C -0.878 174.693 175.510 0.101 0.000 1.073 216 N CA -0.513 52.613 53.050 0.128 0.000 0.885 216 N CB 3.147 41.615 38.487 -0.032 0.000 1.421 216 N HN 0.177 9.161 8.380 1.007 0.000 0.503 217 I N 2.608 123.224 120.570 0.077 0.000 2.474 217 I HA 0.240 nan 4.170 nan 0.000 0.287 217 I C 0.202 176.347 176.117 0.046 0.000 1.048 217 I CA 0.629 61.972 61.300 0.072 0.000 1.383 217 I CB 0.517 38.562 38.000 0.075 0.000 1.412 217 I HN 0.426 8.676 8.210 0.066 0.000 0.531 218 G N 5.211 114.040 108.800 0.048 0.000 2.347 218 G HA2 -0.124 nan 3.960 nan 0.000 0.303 218 G HA3 -0.124 nan 3.960 nan 0.000 0.303 218 G C -2.669 172.258 174.900 0.045 0.000 1.481 218 G CA -0.331 44.791 45.100 0.038 0.000 0.914 218 G HN -0.098 8.228 8.290 0.060 0.000 0.638 219 S N 0.509 116.239 115.700 0.049 0.000 2.513 219 S HA 0.546 nan 4.470 nan 0.000 0.276 219 S C -0.546 174.084 174.600 0.050 0.000 1.254 219 S CA -0.404 57.834 58.200 0.064 0.000 1.053 219 S CB 0.856 64.102 63.200 0.076 0.000 0.958 219 S HN 0.015 8.351 8.310 0.044 0.000 0.491 220 R N 4.111 124.645 120.500 0.057 0.000 2.810 220 R HA 0.587 nan 4.340 nan 0.000 0.245 220 R C -2.254 174.092 176.300 0.077 0.000 1.168 220 R CA -2.910 53.216 56.100 0.044 0.000 1.096 220 R CB -0.060 30.255 30.300 0.025 0.000 1.259 220 R HN -0.288 8.023 8.270 0.067 0.000 0.518 221 P HA -0.048 nan 4.420 nan 0.000 0.268 221 P C -0.693 176.709 177.300 0.171 0.000 1.205 221 P CA -0.523 62.645 63.100 0.113 0.000 0.771 221 P CB 0.444 32.187 31.700 0.072 0.000 0.858 222 W N 3.915 125.209 121.300 -0.008 0.000 2.520 222 W HA -0.186 nan 4.660 nan 0.000 0.337 222 W C -1.789 174.719 176.519 -0.019 0.000 1.406 222 W CA 1.538 58.876 57.345 -0.010 0.000 1.318 222 W CB 0.351 29.807 29.460 -0.007 0.000 1.338 222 W HN -0.018 8.383 8.180 0.370 0.000 0.570 223 V N 9.506 129.361 119.914 -0.098 0.000 2.525 223 V HA 0.195 nan 4.120 nan 0.000 0.299 223 V C -0.224 175.704 176.094 -0.276 0.000 1.034 223 V CA -1.366 60.872 62.300 -0.104 0.000 0.863 223 V CB 2.668 34.449 31.823 -0.070 0.000 0.999 223 V HN 0.469 8.520 8.190 -0.231 0.000 0.423 224 R N 5.646 126.021 120.500 -0.208 0.000 3.322 224 R HA -0.311 nan 4.340 nan 0.000 0.253 224 R C -0.531 175.509 176.300 -0.433 0.000 0.987 224 R CA 0.814 56.779 56.100 -0.226 0.000 0.666 224 R CB -1.535 28.671 30.300 -0.157 0.000 1.072 224 R HN 0.906 9.127 8.270 -0.082 0.000 0.447 225 G N -6.581 101.703 108.800 -0.859 0.000 2.199 225 G HA2 -0.393 nan 3.960 nan 0.000 0.254 225 G HA3 -0.393 nan 3.960 nan 0.000 0.254 225 G C -1.178 172.751 174.900 -1.617 0.000 0.982 225 G CA 0.040 44.333 45.100 -1.345 0.000 0.632 225 G HN -0.127 7.583 8.290 -0.940 0.016 0.529 226 L N -1.134 119.462 121.223 -1.044 0.000 2.333 226 L HA 0.348 nan 4.340 nan 0.000 0.269 226 L C -0.059 176.613 176.870 -0.330 0.000 1.010 226 L CA -1.246 53.236 54.840 -0.597 0.000 0.818 226 L CB 2.360 44.147 42.059 -0.453 0.000 1.306 226 L HN -0.352 7.179 8.230 -0.854 0.187 0.430 227 S N 0.662 116.303 115.700 -0.099 0.000 2.539 227 S HA 0.042 nan 4.470 nan 0.000 0.221 227 S C -0.404 174.228 174.600 0.053 0.000 0.987 227 S CA 0.712 58.935 58.200 0.040 0.000 0.929 227 S CB 0.748 64.025 63.200 0.128 0.000 0.832 227 S HN 0.602 8.866 8.310 -0.077 0.000 0.492 228 S N 2.952 118.696 115.700 0.074 0.000 2.681 228 S HA 0.439 nan 4.470 nan 0.000 0.270 228 S C -0.548 174.157 174.600 0.175 0.000 1.209 228 S CA 0.223 58.500 58.200 0.127 0.000 0.988 228 S CB 1.103 64.448 63.200 0.242 0.000 1.006 228 S HN -0.235 8.108 8.310 0.056 0.000 0.558 229 R N -2.481 118.142 120.500 0.204 0.000 2.774 229 R HA 0.707 nan 4.340 nan 0.000 0.272 229 R C -2.007 174.465 176.300 0.288 0.000 1.000 229 R CA -2.272 53.996 56.100 0.279 0.000 0.906 229 R CB 4.497 34.915 30.300 0.197 0.000 1.227 229 R HN -0.140 8.184 8.270 0.089 0.000 0.468 230 I N -3.623 117.126 120.570 0.297 0.000 2.569 230 I HA 0.794 nan 4.170 nan 0.000 0.296 230 I C -1.519 174.696 176.117 0.164 0.000 1.028 230 I CA -2.209 59.176 61.300 0.141 0.000 1.082 230 I CB 2.993 41.014 38.000 0.036 0.000 1.264 230 I HN 0.191 8.619 8.210 0.363 0.000 0.429 231 S N 3.538 119.305 115.700 0.111 0.000 2.475 231 S HA 0.655 nan 4.470 nan 0.000 0.298 231 S C -0.993 173.503 174.600 -0.173 0.000 1.119 231 S CA -0.929 57.288 58.200 0.029 0.000 1.085 231 S CB 1.479 64.755 63.200 0.127 0.000 1.028 231 S HN 0.063 8.399 8.310 0.044 0.000 0.489 232 I N 3.939 124.321 120.570 -0.313 0.000 2.396 232 I HA 0.384 nan 4.170 nan 0.000 0.292 232 I C -1.473 174.185 176.117 -0.765 0.000 0.999 232 I CA -1.355 59.703 61.300 -0.404 0.000 1.310 232 I CB -0.220 37.610 38.000 -0.284 0.000 1.404 232 I HN 0.241 8.317 8.210 -0.223 0.000 0.496 233 Y N 3.976 123.923 120.300 -0.587 0.000 2.634 233 Y HA 0.301 nan 4.550 nan 0.000 0.340 233 Y C -1.966 173.524 175.900 -0.682 0.000 1.058 233 Y CA -1.752 55.858 58.100 -0.817 0.000 1.081 233 Y CB 4.573 42.040 38.460 -1.654 0.000 1.295 233 Y HN 0.579 8.513 8.280 -0.576 0.000 0.487 234 W N -3.213 117.900 121.300 -0.311 0.000 3.107 234 W HA 0.706 nan 4.660 nan 0.000 0.331 234 W C -2.096 174.564 176.519 0.235 0.000 1.204 234 W CA -2.078 55.245 57.345 -0.037 0.000 1.184 234 W CB 3.225 32.665 29.460 -0.033 0.000 1.421 234 W HN -0.001 7.881 8.180 -0.497 0.000 0.544 235 T N 2.660 117.567 114.554 0.589 0.000 2.991 235 T HA 0.311 nan 4.350 nan 0.000 0.303 235 T C -1.739 173.274 174.700 0.522 0.000 1.015 235 T CA -0.330 62.038 62.100 0.447 0.000 1.007 235 T CB 2.636 71.792 68.868 0.479 0.000 1.034 235 T HN 0.618 9.281 8.240 0.704 0.000 0.446 236 I N 4.988 125.814 120.570 0.427 0.000 2.428 236 I HA 0.646 nan 4.170 nan 0.000 0.296 236 I C -0.703 175.581 176.117 0.278 0.000 0.985 236 I CA -0.331 61.189 61.300 0.366 0.000 1.260 236 I CB 1.649 39.856 38.000 0.345 0.000 1.389 236 I HN 0.166 8.570 8.210 0.323 0.000 0.484 237 V N 7.482 127.545 119.914 0.249 0.000 2.409 237 V HA 0.266 nan 4.120 nan 0.000 0.291 237 V C -1.180 174.968 176.094 0.091 0.000 1.020 237 V CA -1.605 60.804 62.300 0.182 0.000 0.848 237 V CB 1.487 33.465 31.823 0.259 0.000 0.990 237 V HN 0.839 9.062 8.190 0.232 0.106 0.430 238 K N 7.164 127.601 120.400 0.062 0.000 2.126 238 K HA 0.405 nan 4.320 nan 0.000 0.257 238 K C -2.179 174.406 176.600 -0.025 0.000 1.007 238 K CA -2.109 54.194 56.287 0.027 0.000 0.928 238 K CB 0.281 32.803 32.500 0.035 0.000 1.013 238 K HN 0.276 8.566 8.250 0.067 0.000 0.473 239 P HA -0.258 nan 4.420 nan 0.000 0.264 239 P C -0.574 176.684 177.300 -0.071 0.000 1.193 239 P CA 1.169 64.205 63.100 -0.106 0.000 0.763 239 P CB -0.303 31.337 31.700 -0.101 0.000 0.810 240 G N 4.295 113.044 108.800 -0.084 0.000 2.225 240 G HA2 -0.508 nan 3.960 nan 0.000 0.254 240 G HA3 -0.508 nan 3.960 nan 0.000 0.254 240 G C -0.773 174.101 174.900 -0.043 0.000 0.988 240 G CA 0.146 45.210 45.100 -0.060 0.000 0.625 240 G HN 0.429 8.650 8.290 -0.116 0.000 0.527 241 D N -0.163 120.216 120.400 -0.034 0.000 2.469 241 D HA 0.289 nan 4.640 nan 0.000 0.278 241 D C -1.633 174.655 176.300 -0.021 0.000 1.231 241 D CA -0.574 53.416 54.000 -0.017 0.000 1.075 241 D CB 2.927 43.730 40.800 0.005 0.000 1.121 241 D HN -0.381 7.897 8.370 -0.040 0.068 0.571 242 V N -1.942 117.965 119.914 -0.013 0.000 2.891 242 V HA 0.416 nan 4.120 nan 0.000 0.304 242 V C -1.972 174.108 176.094 -0.023 0.000 1.171 242 V CA -1.631 60.656 62.300 -0.023 0.000 0.943 242 V CB 3.316 35.117 31.823 -0.035 0.000 1.037 242 V HN -0.190 7.997 8.190 -0.005 0.000 0.427 243 L N 8.889 130.088 121.223 -0.040 0.000 2.312 243 L HA 0.561 nan 4.340 nan 0.000 0.281 243 L C -1.859 174.962 176.870 -0.081 0.000 1.070 243 L CA -0.703 54.084 54.840 -0.087 0.000 0.805 243 L CB 2.726 44.650 42.059 -0.225 0.000 1.174 243 L HN 0.499 8.600 8.230 -0.038 0.106 0.434 244 V N 7.573 127.433 119.914 -0.090 0.000 2.483 244 V HA 0.528 nan 4.120 nan 0.000 0.297 244 V C -1.454 174.575 176.094 -0.109 0.000 1.027 244 V CA -1.086 61.170 62.300 -0.074 0.000 0.855 244 V CB 2.108 33.894 31.823 -0.062 0.000 0.995 244 V HN 0.553 8.683 8.190 -0.100 0.000 0.424 245 I N 8.059 128.584 120.570 -0.074 0.000 2.339 245 I HA 0.498 nan 4.170 nan 0.000 0.290 245 I C -2.207 173.892 176.117 -0.031 0.000 0.994 245 I CA -0.907 60.326 61.300 -0.112 0.000 1.191 245 I CB 1.631 39.606 38.000 -0.043 0.000 1.343 245 I HN 0.754 8.952 8.210 -0.020 0.000 0.458 246 N N 8.413 127.066 118.700 -0.078 0.000 2.399 246 N HA 0.536 nan 4.740 nan 0.000 0.284 246 N C -2.487 173.003 175.510 -0.033 0.000 1.025 246 N CA -0.723 52.313 53.050 -0.025 0.000 0.885 246 N CB 3.315 41.779 38.487 -0.039 0.000 1.339 246 N HN 0.537 8.825 8.380 -0.155 0.000 0.487 247 S N 3.556 119.275 115.700 0.031 0.000 2.607 247 S HA 0.585 nan 4.470 nan 0.000 0.273 247 S C -2.576 172.087 174.600 0.106 0.000 1.148 247 S CA -1.271 56.944 58.200 0.025 0.000 0.833 247 S CB 2.931 66.138 63.200 0.011 0.000 1.130 247 S HN 0.491 8.850 8.310 0.081 0.000 0.470 248 N N 2.196 120.918 118.700 0.036 0.000 2.184 248 N HA 0.300 nan 4.740 nan 0.000 0.234 248 N C -1.207 174.160 175.510 -0.237 0.000 1.282 248 N CA -1.325 51.742 53.050 0.029 0.000 0.877 248 N CB 2.818 41.306 38.487 0.001 0.000 1.184 248 N HN -0.126 8.229 8.380 -0.043 0.000 0.510 249 G N -1.437 107.086 108.800 -0.462 0.000 2.352 249 G HA2 -0.070 nan 3.960 nan 0.000 0.303 249 G HA3 -0.070 nan 3.960 nan 0.000 0.303 249 G C -1.898 172.601 174.900 -0.669 0.000 1.593 249 G CA 0.161 44.703 45.100 -0.931 0.000 0.963 249 G HN -0.535 7.631 8.290 -0.207 0.000 0.685 250 N N -4.133 113.912 118.700 -1.092 0.000 2.936 250 N HA -0.465 nan 4.740 nan 0.000 0.236 250 N C -0.803 174.483 175.510 -0.373 0.000 0.930 250 N CA 1.819 54.277 53.050 -0.985 0.000 0.966 250 N CB -0.656 37.457 38.487 -0.623 0.000 1.090 250 N HN 0.480 7.999 8.380 -1.435 0.000 0.592 251 L N -0.291 120.827 121.223 -0.175 0.000 2.410 251 L HA 0.137 nan 4.340 nan 0.000 0.273 251 L C -1.734 175.107 176.870 -0.047 0.000 1.152 251 L CA 0.985 55.778 54.840 -0.079 0.000 0.855 251 L CB 0.731 42.733 42.059 -0.095 0.000 1.129 251 L HN -0.894 7.208 8.230 -0.130 0.049 0.463 252 I N 7.261 127.824 120.570 -0.012 0.000 2.337 252 I HA 0.235 nan 4.170 nan 0.000 0.285 252 I C -1.275 174.859 176.117 0.028 0.000 1.041 252 I CA -2.438 58.867 61.300 0.008 0.000 1.199 252 I CB -1.522 36.500 38.000 0.037 0.000 1.370 252 I HN -0.024 8.218 8.210 0.053 0.000 0.470 253 A N 8.989 131.731 122.820 -0.129 0.000 2.351 253 A HA 0.397 nan 4.320 nan 0.000 0.257 253 A C -2.578 175.008 177.584 0.002 0.000 1.087 253 A CA -2.305 49.594 52.037 -0.231 0.000 0.798 253 A CB -0.208 18.328 19.000 -0.773 0.000 1.033 253 A HN 0.695 8.739 8.150 -0.177 0.000 0.488 254 P HA 0.247 nan 4.420 nan 0.000 0.277 254 P C -0.750 176.711 177.300 0.268 0.000 1.240 254 P CA -0.335 62.915 63.100 0.250 0.000 0.798 254 P CB 0.831 32.759 31.700 0.379 0.000 0.979 255 R N -1.714 119.080 120.500 0.490 0.000 2.362 255 R HA 0.191 nan 4.340 nan 0.000 0.227 255 R C -0.498 176.181 176.300 0.631 0.000 0.905 255 R CA 0.261 56.701 56.100 0.566 0.000 1.067 255 R CB 1.283 31.884 30.300 0.501 0.000 1.078 255 R HN -0.216 8.381 8.270 0.545 0.000 0.516 256 G N -3.235 105.919 108.800 0.590 0.000 2.404 256 G HA2 0.185 nan 3.960 nan 0.000 0.253 256 G HA3 0.185 nan 3.960 nan 0.000 0.253 256 G C -3.084 171.778 174.900 -0.064 0.000 1.253 256 G CA 0.297 45.483 45.100 0.143 0.000 0.917 256 G HN -0.551 8.111 8.290 0.703 0.050 0.480 257 Y N -4.684 115.203 120.300 -0.688 0.000 2.570 257 Y HA 0.974 nan 4.550 nan 0.000 0.345 257 Y C -1.924 173.624 175.900 -0.587 0.000 1.014 257 Y CA -3.507 54.240 58.100 -0.588 0.000 1.063 257 Y CB 2.527 40.601 38.460 -0.645 0.000 1.272 257 Y HN -0.209 7.403 8.280 -1.113 0.000 0.477 258 F N 0.426 120.442 119.950 0.110 0.000 2.399 258 F HA 0.520 nan 4.527 nan 0.000 0.334 258 F C -0.668 175.248 175.800 0.194 0.000 1.097 258 F CA -0.785 57.303 58.000 0.147 0.000 1.076 258 F CB 2.283 41.389 39.000 0.177 0.000 1.162 258 F HN 0.512 9.087 8.300 0.458 0.000 0.495 259 K N 0.325 120.888 120.400 0.270 0.000 2.098 259 K HA 0.660 nan 4.320 nan 0.000 0.258 259 K C -0.961 175.694 176.600 0.092 0.000 0.973 259 K CA -1.298 55.102 56.287 0.189 0.000 0.898 259 K CB 1.544 34.013 32.500 -0.052 0.000 1.057 259 K HN 0.169 8.530 8.250 0.185 0.000 0.447 260 M N 2.036 121.675 119.600 0.065 0.000 2.363 260 M HA 0.261 nan 4.480 nan 0.000 0.343 260 M C -0.617 175.667 176.300 -0.026 0.000 1.165 260 M CA -0.223 55.092 55.300 0.025 0.000 1.046 260 M CB 2.171 34.805 32.600 0.057 0.000 1.648 260 M HN -0.383 7.970 8.290 0.106 0.000 0.452 261 R N -0.591 119.875 120.500 -0.056 0.000 2.987 261 R HA 0.401 nan 4.340 nan 0.000 0.248 261 R C -0.984 175.286 176.300 -0.050 0.000 1.264 261 R CA -1.632 54.433 56.100 -0.059 0.000 1.026 261 R CB 1.987 32.231 30.300 -0.093 0.000 1.286 261 R HN 0.058 8.286 8.270 -0.069 0.000 0.483 262 T N 1.915 116.445 114.554 -0.040 0.000 2.815 262 T HA 0.341 nan 4.350 nan 0.000 0.289 262 T C -1.063 173.618 174.700 -0.032 0.000 1.000 262 T CA -0.287 61.796 62.100 -0.027 0.000 0.958 262 T CB 0.434 69.296 68.868 -0.009 0.000 0.944 262 T HN 0.139 8.356 8.240 -0.040 0.000 0.442 263 G N 4.174 112.955 108.800 -0.031 0.000 2.650 263 G HA2 0.309 nan 3.960 nan 0.000 0.310 263 G HA3 0.309 nan 3.960 nan 0.000 0.310 263 G C -1.807 173.096 174.900 0.004 0.000 1.270 263 G CA 0.333 45.420 45.100 -0.022 0.000 0.810 263 G HN 0.091 8.364 8.290 -0.029 0.000 0.493 264 K N -0.683 119.735 120.400 0.030 0.000 2.570 264 K HA 0.179 nan 4.320 nan 0.000 0.210 264 K C -0.149 176.562 176.600 0.185 0.000 1.048 264 K CA -0.178 56.155 56.287 0.076 0.000 1.167 264 K CB -0.639 31.898 32.500 0.062 0.000 0.892 264 K HN 0.321 8.584 8.250 0.023 0.000 0.480 265 S N 1.055 116.818 115.700 0.105 0.000 2.632 265 S HA 0.225 nan 4.470 nan 0.000 0.271 265 S C -0.527 174.186 174.600 0.189 0.000 1.260 265 S CA 0.291 58.566 58.200 0.125 0.000 1.010 265 S CB 0.813 63.968 63.200 -0.074 0.000 0.965 265 S HN -0.327 7.925 8.310 0.031 0.077 0.534 266 S N 0.407 116.230 115.700 0.206 0.000 2.703 266 S HA 0.299 nan 4.470 nan 0.000 0.273 266 S C -2.470 172.184 174.600 0.090 0.000 1.178 266 S CA -1.053 57.236 58.200 0.149 0.000 0.838 266 S CB 1.884 65.200 63.200 0.194 0.000 1.178 266 S HN 0.082 8.513 8.310 0.201 0.000 0.494 267 I N -0.199 120.378 120.570 0.012 0.000 2.892 267 I HA 0.765 nan 4.170 nan 0.000 0.306 267 I C -2.323 173.772 176.117 -0.037 0.000 1.078 267 I CA -2.264 59.010 61.300 -0.043 0.000 1.032 267 I CB 3.898 41.824 38.000 -0.124 0.000 1.229 267 I HN -0.052 8.170 8.210 0.021 0.000 0.435 268 M N 6.424 126.005 119.600 -0.033 0.000 2.433 268 M HA 0.392 nan 4.480 nan 0.000 0.290 268 M C -2.377 173.913 176.300 -0.017 0.000 1.173 268 M CA -0.707 54.578 55.300 -0.024 0.000 0.905 268 M CB 4.361 36.941 32.600 -0.033 0.000 1.692 268 M HN 0.901 9.181 8.290 -0.018 0.000 0.462 269 R N 4.084 124.576 120.500 -0.013 0.000 2.229 269 R HA 0.657 nan 4.340 nan 0.000 0.328 269 R C -1.305 174.989 176.300 -0.010 0.000 1.009 269 R CA -0.307 55.787 56.100 -0.010 0.000 0.864 269 R CB 1.089 31.383 30.300 -0.010 0.000 1.085 269 R HN 0.362 8.625 8.270 -0.012 0.000 0.453 270 S N 3.345 119.038 115.700 -0.011 0.000 2.548 270 S HA 0.156 nan 4.470 nan 0.000 0.278 270 S C -1.500 173.095 174.600 -0.008 0.000 1.150 270 S CA -0.529 57.666 58.200 -0.008 0.000 0.907 270 S CB 1.922 65.116 63.200 -0.009 0.000 1.108 270 S HN 0.557 8.859 8.310 -0.013 0.000 0.459 271 D N 6.233 126.632 120.400 -0.002 0.000 2.368 271 D HA 0.137 nan 4.640 nan 0.000 0.218 271 D C -0.295 176.006 176.300 0.002 0.000 1.112 271 D CA -0.061 53.939 54.000 0.001 0.000 0.834 271 D CB -0.039 40.765 40.800 0.006 0.000 0.953 271 D HN 0.335 8.705 8.370 0.000 0.000 0.505 272 A N 1.590 124.410 122.820 0.001 0.000 2.462 272 A HA 0.176 nan 4.320 nan 0.000 0.243 272 A C -2.069 175.516 177.584 0.001 0.000 1.076 272 A CA -1.210 50.829 52.037 0.005 0.000 0.773 272 A CB -0.298 18.707 19.000 0.009 0.000 1.010 272 A HN -0.468 7.609 8.150 -0.000 0.073 0.493 273 P HA 0.076 nan 4.420 nan 0.000 0.275 273 P C -1.380 175.921 177.300 0.002 0.000 1.227 273 P CA 0.034 63.135 63.100 0.002 0.000 0.781 273 P CB 0.578 32.281 31.700 0.005 0.000 0.906 274 I N 1.485 122.053 120.570 -0.003 0.000 2.532 274 I HA 0.324 nan 4.170 nan 0.000 0.292 274 I C -0.471 175.648 176.117 0.003 0.000 1.014 274 I CA 0.285 61.585 61.300 -0.001 0.000 1.340 274 I CB 1.513 39.507 38.000 -0.010 0.000 1.422 274 I HN 0.059 8.266 8.210 -0.006 0.000 0.528 275 D N 6.129 126.534 120.400 0.008 0.000 2.596 275 D HA 0.252 nan 4.640 nan 0.000 0.262 275 D C -2.060 174.245 176.300 0.010 0.000 1.210 275 D CA -1.744 52.261 54.000 0.008 0.000 0.873 275 D CB 4.335 45.142 40.800 0.010 0.000 1.408 275 D HN 0.228 8.605 8.370 0.012 0.000 0.441 276 T N 2.593 117.152 114.554 0.008 0.000 2.733 276 T HA 0.537 nan 4.350 nan 0.000 0.294 276 T C -0.519 174.186 174.700 0.007 0.000 0.956 276 T CA -0.778 61.326 62.100 0.007 0.000 0.987 276 T CB -0.645 68.225 68.868 0.004 0.000 0.920 276 T HN 0.116 8.360 8.240 0.007 0.000 0.470 277 c N 4.285 122.890 118.600 0.008 0.000 3.253 277 c HA 0.307 nan 4.570 nan 0.000 0.342 277 c C -2.230 171.863 174.090 0.006 0.000 1.306 277 c CA -2.105 54.229 56.329 0.008 0.000 1.207 277 c CB 2.163 44.680 42.510 0.012 0.000 1.479 277 c HN -0.036 8.358 8.230 0.009 -0.159 0.469 278 I N -1.549 119.021 120.570 0.001 0.000 2.392 278 I HA 0.522 nan 4.170 nan 0.000 0.295 278 I C -1.744 174.375 176.117 0.003 0.000 0.985 278 I CA -1.523 59.773 61.300 -0.007 0.000 1.221 278 I CB 2.016 40.005 38.000 -0.018 0.000 1.366 278 I HN -0.018 8.194 8.210 0.002 0.000 0.467 279 S N 5.747 121.452 115.700 0.008 0.000 2.584 279 S HA 0.184 nan 4.470 nan 0.000 0.280 279 S C -1.225 173.408 174.600 0.055 0.000 1.162 279 S CA -0.158 58.062 58.200 0.033 0.000 0.951 279 S CB 1.243 64.475 63.200 0.053 0.000 1.108 279 S HN 0.358 8.561 8.310 -0.003 0.105 0.464 280 E N 6.318 126.555 120.200 0.063 0.000 2.158 280 E HA -0.008 nan 4.350 nan 0.000 0.191 280 E C -0.577 176.160 176.600 0.229 0.000 0.982 280 E CA 2.172 58.651 56.400 0.132 0.000 0.823 280 E CB 0.637 30.389 29.700 0.086 0.000 0.766 280 E HN 0.356 8.742 8.360 0.044 0.000 0.468 281 c N -0.671 118.015 118.600 0.143 0.000 2.273 281 c HA 0.582 nan 4.570 nan 0.000 0.328 281 c C -1.341 172.832 174.090 0.139 0.000 1.275 281 c CA -1.779 54.624 56.329 0.123 0.000 1.704 281 c CB -0.194 42.363 42.510 0.077 0.000 2.326 281 c HN -0.544 7.751 8.230 0.108 0.000 0.517 282 I N 9.499 130.168 120.570 0.163 0.000 2.530 282 I HA 0.455 nan 4.170 nan 0.000 0.297 282 I C -1.654 174.530 176.117 0.113 0.000 1.011 282 I CA -1.038 60.349 61.300 0.145 0.000 1.107 282 I CB 3.672 41.779 38.000 0.179 0.000 1.285 282 I HN 0.819 9.132 8.210 0.171 0.000 0.436 283 T N 6.999 121.601 114.554 0.081 0.000 2.907 283 T HA 0.517 nan 4.350 nan 0.000 0.292 283 T C -1.403 173.322 174.700 0.042 0.000 1.043 283 T CA -2.648 59.488 62.100 0.061 0.000 1.003 283 T CB 1.668 70.573 68.868 0.063 0.000 1.084 283 T HN -0.218 8.067 8.240 0.075 0.000 0.483 284 P HA -0.058 nan 4.420 nan 0.000 0.222 284 P C 0.204 177.515 177.300 0.017 0.000 1.147 284 P CA 1.930 65.038 63.100 0.014 0.000 0.790 284 P CB 0.177 31.878 31.700 0.003 0.000 0.780 285 N N -1.974 116.740 118.700 0.024 0.000 2.461 285 N HA -0.042 nan 4.740 nan 0.000 0.188 285 N C -0.217 175.311 175.510 0.030 0.000 1.134 285 N CA 0.343 53.409 53.050 0.027 0.000 0.878 285 N CB 0.194 38.702 38.487 0.034 0.000 0.972 285 N HN 0.195 8.575 8.380 0.027 0.017 0.456 286 G N -1.989 106.831 108.800 0.033 0.000 2.497 286 G HA2 -0.262 nan 3.960 nan 0.000 0.686 286 G HA3 -0.262 nan 3.960 nan 0.000 0.686 286 G C -1.396 173.533 174.900 0.048 0.000 1.288 286 G CA -0.809 44.313 45.100 0.036 0.000 0.899 286 G HN -0.184 7.949 8.290 0.034 0.178 0.608 287 S N 1.709 117.440 115.700 0.052 0.000 2.584 287 S HA 0.548 nan 4.470 nan 0.000 0.270 287 S C -0.408 174.225 174.600 0.055 0.000 1.346 287 S CA 1.824 60.061 58.200 0.063 0.000 1.018 287 S CB 0.724 63.962 63.200 0.064 0.000 0.899 287 S HN 0.191 8.416 8.310 0.046 0.112 0.542 288 I N -5.097 115.509 120.570 0.059 0.000 2.969 288 I HA 0.760 nan 4.170 nan 0.000 0.307 288 I C -2.734 173.411 176.117 0.046 0.000 1.149 288 I CA -4.010 57.321 61.300 0.051 0.000 1.008 288 I CB 2.637 40.672 38.000 0.058 0.000 1.232 288 I HN -0.265 7.986 8.210 0.068 0.000 0.435 289 P HA 0.169 nan 4.420 nan 0.000 0.292 289 P C -1.049 176.263 177.300 0.020 0.000 1.287 289 P CA -0.551 62.565 63.100 0.026 0.000 0.800 289 P CB 0.711 32.423 31.700 0.019 0.000 0.945 290 N N 2.820 121.529 118.700 0.014 0.000 2.389 290 N HA -0.084 nan 4.740 nan 0.000 0.237 290 N C -0.617 174.883 175.510 -0.017 0.000 1.148 290 N CA -0.336 52.714 53.050 0.001 0.000 0.854 290 N CB -1.382 37.107 38.487 0.004 0.000 1.115 290 N HN 0.327 8.717 8.380 0.016 0.000 0.492 291 D N -2.838 117.554 120.400 -0.014 0.000 2.162 291 D HA -0.173 nan 4.640 nan 0.000 0.203 291 D C 0.249 176.524 176.300 -0.041 0.000 0.967 291 D CA 1.231 55.217 54.000 -0.023 0.000 0.840 291 D CB -0.033 40.761 40.800 -0.011 0.000 0.972 291 D HN -0.247 8.025 8.370 -0.004 0.096 0.482 292 K N -0.157 120.219 120.400 -0.040 0.000 2.107 292 K HA 0.222 nan 4.320 nan 0.000 0.251 292 K C -1.202 175.310 176.600 -0.148 0.000 1.012 292 K CA -1.835 54.412 56.287 -0.066 0.000 0.920 292 K CB 0.388 32.875 32.500 -0.021 0.000 1.033 292 K HN -0.467 7.770 8.250 -0.023 0.000 0.478 293 P HA 0.119 nan 4.420 nan 0.000 0.227 293 P C -1.324 175.547 177.300 -0.715 0.000 1.161 293 P CA 1.102 63.837 63.100 -0.607 0.000 0.788 293 P CB 0.863 32.006 31.700 -0.929 0.000 0.822 294 F N -2.764 117.180 119.950 -0.009 0.000 2.593 294 F HA 0.666 nan 4.527 nan 0.000 0.320 294 F C -2.186 173.601 175.800 -0.021 0.000 1.060 294 F CA -1.969 56.018 58.000 -0.022 0.000 0.940 294 F CB 3.576 42.549 39.000 -0.046 0.000 1.268 294 F HN -0.461 7.756 8.300 -0.138 0.000 0.475 295 Q N -0.693 119.208 119.800 0.168 0.000 2.456 295 Q HA 0.583 nan 4.340 nan 0.000 0.284 295 Q C -2.008 174.003 176.000 0.017 0.000 1.061 295 Q CA -1.387 54.477 55.803 0.100 0.000 0.799 295 Q CB 3.161 31.975 28.738 0.125 0.000 1.445 295 Q HN 0.784 9.070 8.270 0.182 0.093 0.411 296 N N 0.745 119.463 118.700 0.030 0.000 2.299 296 N HA 0.166 nan 4.740 nan 0.000 0.246 296 N C -0.017 175.603 175.510 0.183 0.000 1.254 296 N CA -0.342 52.695 53.050 -0.022 0.000 0.879 296 N CB 1.404 39.849 38.487 -0.069 0.000 1.214 296 N HN 0.330 8.748 8.380 0.063 0.000 0.510 297 V N 0.364 120.405 119.914 0.211 0.000 2.331 297 V HA -0.024 nan 4.120 nan 0.000 0.242 297 V C -0.217 175.991 176.094 0.190 0.000 1.034 297 V CA 2.953 65.354 62.300 0.167 0.000 1.027 297 V CB 0.665 32.557 31.823 0.116 0.000 0.667 297 V HN 0.434 8.996 8.190 0.211 -0.245 0.457 298 N N -2.882 115.933 118.700 0.192 0.000 2.504 298 N HA 0.027 nan 4.740 nan 0.000 0.268 298 N C -1.708 173.666 175.510 -0.227 0.000 1.184 298 N CA -0.484 52.561 53.050 -0.009 0.000 0.875 298 N CB 2.597 41.079 38.487 -0.008 0.000 1.630 298 N HN -0.560 8.226 8.380 0.254 -0.253 0.486 299 K N 0.288 120.301 120.400 -0.645 0.000 2.432 299 K HA -0.077 nan 4.320 nan 0.000 0.196 299 K C -0.138 176.326 176.600 -0.226 0.000 1.038 299 K CA 1.154 57.043 56.287 -0.663 0.000 0.986 299 K CB 0.060 32.134 32.500 -0.709 0.000 0.782 299 K HN 0.299 8.217 8.250 -0.554 0.000 0.485 300 I N 2.740 123.226 120.570 -0.139 0.000 2.315 300 I HA -0.061 nan 4.170 nan 0.000 0.291 300 I C -1.320 174.798 176.117 0.002 0.000 1.006 300 I CA -0.017 61.252 61.300 -0.051 0.000 1.265 300 I CB 0.272 38.248 38.000 -0.040 0.000 1.387 300 I HN -0.459 7.921 8.210 -0.153 -0.262 0.475 301 T N 3.597 118.170 114.554 0.032 0.000 2.864 301 T HA 0.421 nan 4.350 nan 0.000 0.299 301 T C -2.492 172.271 174.700 0.105 0.000 1.166 301 T CA -2.021 60.118 62.100 0.065 0.000 1.007 301 T CB 2.925 71.825 68.868 0.054 0.000 1.219 301 T HN -0.084 8.170 8.240 0.024 0.000 0.506 302 Y N 1.421 121.710 120.300 -0.019 0.000 2.421 302 Y HA 0.323 nan 4.550 nan 0.000 0.339 302 Y C -1.568 174.285 175.900 -0.079 0.000 0.996 302 Y CA -0.214 57.850 58.100 -0.060 0.000 1.046 302 Y CB 2.828 41.239 38.460 -0.081 0.000 1.226 302 Y HN 0.377 8.748 8.280 0.151 0.000 0.445 303 G N 5.640 114.035 108.800 -0.675 0.000 2.526 303 G HA2 -0.277 nan 3.960 nan 0.000 0.250 303 G HA3 -0.277 nan 3.960 nan 0.000 0.250 303 G C -2.244 172.568 174.900 -0.145 0.000 1.289 303 G CA -0.578 44.283 45.100 -0.397 0.000 0.947 303 G HN 0.047 7.864 8.290 -0.787 0.000 0.517 304 A N 1.802 124.611 122.820 -0.018 0.000 2.539 304 A HA 0.221 nan 4.320 nan 0.000 0.306 304 A C -1.032 176.555 177.584 0.005 0.000 1.392 304 A CA 0.004 52.035 52.037 -0.010 0.000 1.060 304 A CB -0.609 18.397 19.000 0.010 0.000 1.134 304 A HN 0.044 8.231 8.150 0.062 0.000 0.542 305 c N 3.709 122.308 118.600 -0.002 0.000 2.667 305 c HA 0.379 nan 4.570 nan 0.000 0.323 305 c C -2.550 171.551 174.090 0.019 0.000 1.214 305 c CA -2.931 53.410 56.329 0.020 0.000 1.721 305 c CB 1.134 43.666 42.510 0.038 0.000 2.275 305 c HN -0.047 8.174 8.230 -0.016 0.000 0.491 306 P HA 0.025 nan 4.420 nan 0.000 0.272 306 P C -1.774 175.578 177.300 0.087 0.000 1.223 306 P CA -0.503 62.606 63.100 0.014 0.000 0.784 306 P CB 0.585 32.294 31.700 0.015 0.000 0.923 307 K N 1.563 122.037 120.400 0.122 0.000 2.379 307 K HA -0.030 nan 4.320 nan 0.000 0.284 307 K C 0.045 176.805 176.600 0.266 0.000 1.044 307 K CA 0.187 56.605 56.287 0.218 0.000 0.974 307 K CB 0.687 33.365 32.500 0.297 0.000 0.962 307 K HN 0.070 8.351 8.250 0.051 0.000 0.474 308 Y N 3.936 124.306 120.300 0.116 0.000 2.497 308 Y HA 0.057 nan 4.550 nan 0.000 0.334 308 Y C -1.051 174.888 175.900 0.065 0.000 1.199 308 Y CA 1.585 59.736 58.100 0.086 0.000 1.425 308 Y CB 0.630 39.122 38.460 0.053 0.000 1.291 308 Y HN -0.077 8.389 8.280 0.310 0.000 0.562 309 V N 6.613 126.046 119.914 -0.802 0.000 3.049 309 V HA 0.193 nan 4.120 nan 0.000 0.309 309 V C -1.153 174.507 176.094 -0.724 0.000 1.148 309 V CA -0.901 61.072 62.300 -0.546 0.000 0.990 309 V CB 3.731 35.339 31.823 -0.359 0.000 1.039 309 V HN -0.020 7.407 8.190 -1.272 0.000 0.430 310 K N 1.072 121.257 120.400 -0.360 0.000 2.155 310 K HA -0.129 nan 4.320 nan 0.000 0.203 310 K C -0.607 175.882 176.600 -0.185 0.000 1.052 310 K CA 1.737 57.896 56.287 -0.213 0.000 0.948 310 K CB 0.176 32.626 32.500 -0.084 0.000 0.728 310 K HN 0.531 8.625 8.250 -0.259 0.000 0.448 311 Q N -0.827 118.859 119.800 -0.190 0.000 2.361 311 Q HA -0.093 nan 4.340 nan 0.000 0.276 311 Q C -0.806 175.126 176.000 -0.114 0.000 1.022 311 Q CA 0.807 56.529 55.803 -0.135 0.000 0.898 311 Q CB 0.473 29.126 28.738 -0.142 0.000 1.246 311 Q HN -0.405 7.728 8.270 -0.227 0.000 0.410 312 N N -2.218 116.443 118.700 -0.066 0.000 2.236 312 N HA -0.062 nan 4.740 nan 0.000 0.196 312 N C -1.255 174.242 175.510 -0.022 0.000 1.114 312 N CA 0.152 53.178 53.050 -0.041 0.000 0.859 312 N CB 0.822 39.298 38.487 -0.018 0.000 0.982 312 N HN 0.083 8.431 8.380 -0.054 0.000 0.493 313 T N -0.430 114.108 114.554 -0.026 0.000 3.032 313 T HA 0.303 nan 4.350 nan 0.000 0.312 313 T C -2.528 172.164 174.700 -0.014 0.000 1.078 313 T CA -0.146 61.948 62.100 -0.009 0.000 1.028 313 T CB 1.142 70.007 68.868 -0.004 0.000 1.091 313 T HN -0.890 7.326 8.240 -0.039 0.000 0.457 314 L N 6.317 127.545 121.223 0.008 0.000 2.504 314 L HA 0.469 nan 4.340 nan 0.000 0.265 314 L C -1.759 175.133 176.870 0.036 0.000 0.975 314 L CA -0.304 54.543 54.840 0.011 0.000 0.864 314 L CB 3.522 45.584 42.059 0.005 0.000 1.212 314 L HN 0.689 9.295 8.230 0.027 -0.360 0.416 315 K N 3.496 123.909 120.400 0.022 0.000 2.227 315 K HA 0.475 nan 4.320 nan 0.000 0.280 315 K C -1.189 175.428 176.600 0.027 0.000 1.041 315 K CA -0.945 55.357 56.287 0.025 0.000 0.905 315 K CB 1.037 33.546 32.500 0.015 0.000 1.068 315 K HN -0.003 8.254 8.250 0.011 0.000 0.470 316 L N 5.799 127.042 121.223 0.033 0.000 2.260 316 L HA 0.121 nan 4.340 nan 0.000 0.289 316 L C -1.620 175.263 176.870 0.022 0.000 1.057 316 L CA -1.464 53.395 54.840 0.031 0.000 0.811 316 L CB 1.956 44.037 42.059 0.037 0.000 1.184 316 L HN 0.753 9.004 8.230 0.035 0.000 0.429 317 A N 6.650 129.481 122.820 0.018 0.000 2.524 317 A HA -0.044 nan 4.320 nan 0.000 0.250 317 A C -0.173 177.421 177.584 0.018 0.000 1.078 317 A CA 0.847 52.893 52.037 0.016 0.000 0.761 317 A CB 0.158 19.165 19.000 0.012 0.000 1.012 317 A HN 0.324 8.484 8.150 0.017 0.000 0.500 318 T N -1.249 113.317 114.554 0.020 0.000 3.293 318 T HA 0.270 nan 4.350 nan 0.000 0.276 318 T C -0.268 174.452 174.700 0.033 0.000 1.003 318 T CA -0.929 61.185 62.100 0.023 0.000 0.916 318 T CB 0.003 68.884 68.868 0.021 0.000 1.134 318 T HN 0.475 8.611 8.240 0.020 0.116 0.530 319 G N 1.769 110.590 108.800 0.036 0.000 2.559 319 G HA2 0.234 nan 3.960 nan 0.000 0.291 319 G HA3 0.234 nan 3.960 nan 0.000 0.291 319 G C -2.039 172.889 174.900 0.047 0.000 1.424 319 G CA 0.084 45.221 45.100 0.060 0.000 0.786 319 G HN -0.816 7.429 8.290 0.026 0.061 0.485 320 M N -2.315 117.326 119.600 0.069 0.000 2.036 320 M HA 0.118 nan 4.480 nan 0.000 0.276 320 M C -0.528 175.780 176.300 0.014 0.000 1.262 320 M CA 0.862 56.177 55.300 0.026 0.000 1.097 320 M CB 1.052 33.660 32.600 0.014 0.000 1.386 320 M HN 0.164 8.531 8.290 0.128 0.000 0.482 321 R N -1.326 119.162 120.500 -0.019 0.000 2.590 321 R HA -0.199 nan 4.340 nan 0.000 0.274 321 R C -0.779 175.531 176.300 0.016 0.000 1.061 321 R CA 0.699 56.795 56.100 -0.008 0.000 1.081 321 R CB 0.528 30.816 30.300 -0.020 0.000 0.984 321 R HN 0.166 8.408 8.270 -0.048 0.000 0.448 322 N N 4.819 123.530 118.700 0.017 0.000 2.420 322 N HA -0.046 nan 4.740 nan 0.000 0.249 322 N C -0.923 174.615 175.510 0.046 0.000 1.033 322 N CA 0.209 53.273 53.050 0.022 0.000 0.944 322 N CB 0.569 39.051 38.487 -0.009 0.000 1.113 322 N HN -0.042 8.240 8.380 0.008 0.103 0.502 323 V N 6.397 126.368 119.914 0.095 0.000 2.260 323 V HA 0.318 nan 4.120 nan 0.000 0.263 323 V C -1.132 174.992 176.094 0.051 0.000 1.036 323 V CA -2.952 59.401 62.300 0.087 0.000 0.874 323 V CB -0.809 31.107 31.823 0.155 0.000 1.116 323 V HN 0.092 8.373 8.190 0.152 0.000 0.454 324 P HA 0.060 nan 4.420 nan 0.000 0.271 324 P C -0.567 176.730 177.300 -0.006 0.000 1.233 324 P CA -0.343 62.756 63.100 -0.003 0.000 0.789 324 P CB 1.078 32.773 31.700 -0.009 0.000 0.951 325 E N 1.204 121.395 120.200 -0.015 0.000 2.072 325 E HA -0.241 nan 4.350 nan 0.000 0.190 325 E C 0.633 177.227 176.600 -0.010 0.000 0.982 325 E CA 1.905 58.296 56.400 -0.016 0.000 0.803 325 E CB -0.044 29.644 29.700 -0.019 0.000 0.755 325 E HN 0.184 8.533 8.360 -0.018 0.000 0.453 326 K N -0.798 119.597 120.400 -0.009 0.000 2.218 326 K HA 0.022 nan 4.320 nan 0.000 0.222 326 K C 0.018 176.616 176.600 -0.004 0.000 1.030 326 K CA 1.425 57.708 56.287 -0.006 0.000 0.946 326 K CB 0.974 33.470 32.500 -0.007 0.000 1.000 326 K HN -0.264 7.979 8.250 -0.011 0.000 0.461 327 Q N -1.949 117.848 119.800 -0.005 0.000 2.841 327 Q HA 0.148 nan 4.340 nan 0.000 0.309 327 Q C -1.824 174.173 176.000 -0.005 0.000 0.868 327 Q CA -0.496 55.305 55.803 -0.003 0.000 0.760 327 Q CB 2.771 31.507 28.738 -0.003 0.000 1.454 327 Q HN -0.150 8.116 8.270 -0.006 0.000 0.449 328 T N 0.000 114.552 114.554 -0.004 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 328 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 328 T HN 0.000 8.238 8.240 -0.003 0.000 0.658