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 3n0v_1_D DATA FIRST_RESID 6 DATA SEQUENCE DTWILTADCP SXLGTVDVVT RYLFEQRCYV TEHHSFDDRQ SGRFFIRVEF DATA SEQUENCE RQPDDFDEAG FRAGLAERSE AFGXAFELTA PNHRPKVVIX VSKADHCLND DATA SEQUENCE LLYRQRIGQL GXDVVAVVSN HPDLEPLAHW HKIPYYHFAL DPKDKPGQER DATA SEQUENCE KVLQVIEETG AELVILARYX QVLSPELCRR LDGWAINIHH SLLPGFKGAK DATA SEQUENCE PYHQAYNKGV KXVGATAHYI NNDLDEGPII AQGVEVVDHS HYPEDLIAKG DATA SEQUENCE RDIECLTLAR AVGYHIERRV FLNANRTVVL 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.263 176.300 -0.062 0.000 2.045 6 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 6 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 7 T N -2.700 111.796 114.554 -0.097 0.000 2.887 7 T HA 0.647 4.997 4.350 0.000 0.000 0.288 7 T C -0.516 174.039 174.700 -0.241 0.000 1.021 7 T CA -0.638 61.403 62.100 -0.100 0.000 1.000 7 T CB 1.543 70.390 68.868 -0.036 0.000 1.034 7 T HN 0.037 nan 8.240 nan 0.000 0.467 8 W N 1.502 122.421 121.300 -0.636 0.000 2.251 8 W HA 0.612 5.272 4.660 0.000 0.000 0.329 8 W C -0.036 176.147 176.519 -0.560 0.000 1.234 8 W CA -1.098 55.781 57.345 -0.777 0.000 1.228 8 W CB 0.419 28.931 29.460 -1.579 0.000 1.135 8 W HN 0.563 nan 8.180 nan 0.000 0.576 9 I N 4.093 124.632 120.570 -0.052 0.000 2.378 9 I HA 0.298 4.468 4.170 0.000 0.000 0.291 9 I C -0.903 175.349 176.117 0.224 0.000 0.992 9 I CA -1.099 60.245 61.300 0.073 0.000 1.154 9 I CB 1.145 39.165 38.000 0.033 0.000 1.315 9 I HN 0.030 nan 8.210 nan 0.000 0.448 10 L N 7.088 128.502 121.223 0.319 0.000 2.349 10 L HA 0.586 4.926 4.340 0.000 0.000 0.278 10 L C -0.075 176.980 176.870 0.308 0.000 0.996 10 L CA 0.067 55.143 54.840 0.393 0.000 0.825 10 L CB 1.701 44.071 42.059 0.519 0.000 1.243 10 L HN 0.708 nan 8.230 nan 0.000 0.412 11 T N 2.391 117.124 114.554 0.299 0.000 2.823 11 T HA 0.969 5.319 4.350 0.000 0.000 0.279 11 T C -0.374 174.562 174.700 0.393 0.000 0.998 11 T CA -0.372 61.927 62.100 0.332 0.000 0.994 11 T CB 1.783 70.725 68.868 0.123 0.000 0.960 11 T HN 0.919 nan 8.240 nan 0.000 0.448 12 A N 2.624 125.709 122.820 0.442 0.000 2.539 12 A HA 0.875 5.195 4.320 0.000 0.000 0.296 12 A C -1.347 176.425 177.584 0.313 0.000 1.073 12 A CA -0.944 51.313 52.037 0.366 0.000 0.700 12 A CB 1.645 20.816 19.000 0.284 0.000 1.296 12 A HN 1.162 nan 8.150 nan 0.000 0.405 13 D N -1.470 119.076 120.400 0.243 0.000 2.736 13 D HA 0.627 5.267 4.640 0.000 0.000 0.223 13 D C -0.665 175.675 176.300 0.066 0.000 1.231 13 D CA -0.120 53.918 54.000 0.064 0.000 0.818 13 D CB 1.294 42.164 40.800 0.117 0.000 1.587 13 D HN 1.507 nan 8.370 nan 0.000 0.463 14 C N -1.108 118.190 119.300 -0.004 0.000 3.275 14 C HA 0.732 5.192 4.460 0.000 0.000 0.340 14 C C -2.933 172.064 174.990 0.012 0.000 1.366 14 C CA -1.594 57.455 59.018 0.052 0.000 1.227 14 C CB 0.740 28.555 27.740 0.125 0.000 1.512 14 C HN 0.527 nan 8.230 nan 0.000 0.461 15 P HA 0.245 nan 4.420 nan 0.000 0.267 15 P C 0.303 177.620 177.300 0.030 0.000 1.205 15 P CA 0.809 63.922 63.100 0.021 0.000 0.765 15 P CB 0.634 32.349 31.700 0.025 0.000 0.828 19 G N 1.565 110.365 108.800 -0.000 0.000 2.163 19 G HA2 -0.294 3.666 3.960 0.000 0.000 0.213 19 G HA3 -0.294 3.666 3.960 0.000 0.000 0.213 19 G C 0.679 175.458 174.900 -0.202 0.000 0.991 19 G CA 0.995 46.113 45.100 0.031 0.000 0.653 19 G HN 1.191 nan 8.290 nan 0.000 0.518 20 T N -1.623 112.683 114.554 -0.413 0.000 2.821 20 T HA 0.033 4.383 4.350 0.000 0.000 0.267 20 T C 2.275 176.472 174.700 -0.838 0.000 1.046 20 T CA 2.091 63.632 62.100 -0.932 0.000 1.139 20 T CB -0.219 67.773 68.868 -1.460 0.000 0.871 20 T HN 0.573 nan 8.240 nan 0.000 0.454 21 V N 2.137 121.749 119.914 -0.503 0.000 2.488 21 V HA -0.054 4.066 4.120 0.000 0.000 0.246 21 V C 2.601 178.650 176.094 -0.075 0.000 1.046 21 V CA 1.742 63.992 62.300 -0.083 0.000 1.053 21 V CB -0.805 31.074 31.823 0.094 0.000 0.679 21 V HN 0.473 nan 8.190 nan 0.000 0.458 22 D N 0.428 120.750 120.400 -0.131 0.000 2.123 22 D HA -0.186 4.454 4.640 0.000 0.000 0.196 22 D C 2.124 178.365 176.300 -0.098 0.000 0.992 22 D CA 1.675 55.626 54.000 -0.082 0.000 0.833 22 D CB -0.192 40.576 40.800 -0.054 0.000 0.954 22 D HN 0.192 nan 8.370 nan 0.000 0.455 23 V N -0.536 119.232 119.914 -0.244 0.000 2.515 23 V HA -0.141 3.979 4.120 0.000 0.000 0.250 23 V C 2.222 178.218 176.094 -0.163 0.000 1.058 23 V CA 1.462 63.605 62.300 -0.262 0.000 1.064 23 V CB -0.036 31.392 31.823 -0.658 0.000 0.675 23 V HN 0.184 nan 8.190 nan 0.000 0.461 24 V N -0.282 119.554 119.914 -0.130 0.000 2.407 24 V HA -0.153 3.967 4.120 0.000 0.000 0.245 24 V C 2.552 178.693 176.094 0.078 0.000 1.041 24 V CA 2.408 64.702 62.300 -0.011 0.000 1.040 24 V CB -0.819 31.034 31.823 0.050 0.000 0.671 24 V HN 0.602 nan 8.190 nan 0.000 0.455 25 T N 0.022 114.626 114.554 0.084 0.000 2.812 25 T HA -0.163 4.187 4.350 0.000 0.000 0.264 25 T C 2.102 176.852 174.700 0.083 0.000 1.042 25 T CA 1.554 63.712 62.100 0.097 0.000 1.140 25 T CB -0.221 68.681 68.868 0.058 0.000 0.870 25 T HN 0.252 nan 8.240 nan 0.000 0.445 26 R N 0.654 121.199 120.500 0.074 0.000 2.081 26 R HA -0.062 4.278 4.340 0.000 0.000 0.235 26 R C 2.045 178.425 176.300 0.132 0.000 1.131 26 R CA 1.470 57.640 56.100 0.117 0.000 0.960 26 R CB -1.291 29.061 30.300 0.087 0.000 0.856 26 R HN 0.479 nan 8.270 nan 0.000 0.436 27 Y N 0.438 120.720 120.300 -0.030 0.000 2.181 27 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 27 Y C 1.839 177.705 175.900 -0.057 0.000 1.146 27 Y CA 1.900 59.949 58.100 -0.086 0.000 1.164 27 Y CB -0.252 38.095 38.460 -0.188 0.000 0.982 27 Y HN 0.075 nan 8.280 nan 0.000 0.515 28 L N -1.413 119.807 121.223 -0.005 0.000 2.083 28 L HA -0.225 4.115 4.340 0.000 0.000 0.209 28 L C 2.289 179.122 176.870 -0.062 0.000 1.083 28 L CA 1.384 56.177 54.840 -0.080 0.000 0.752 28 L CB -0.738 41.302 42.059 -0.032 0.000 0.899 28 L HN 0.271 nan 8.230 nan 0.000 0.433 29 F N 1.174 121.044 119.950 -0.133 0.000 2.075 29 F HA -0.215 4.312 4.527 0.000 0.000 0.297 29 F C 2.407 178.128 175.800 -0.131 0.000 1.113 29 F CA 1.747 59.677 58.000 -0.116 0.000 1.218 29 F CB -0.397 38.552 39.000 -0.085 0.000 0.984 29 F HN 0.060 nan 8.300 nan 0.000 0.472 30 E N -0.545 119.463 120.200 -0.320 0.000 2.118 30 E HA -0.240 4.110 4.350 0.000 0.000 0.195 30 E C 1.878 178.244 176.600 -0.390 0.000 0.992 30 E CA 1.217 57.360 56.400 -0.428 0.000 0.804 30 E CB -0.244 29.289 29.700 -0.279 0.000 0.741 30 E HN 0.471 nan 8.360 nan 0.000 0.458 31 Q N 0.173 119.739 119.800 -0.391 0.000 2.444 31 Q HA 0.039 4.379 4.340 0.000 0.000 0.206 31 Q C -0.134 175.763 176.000 -0.172 0.000 0.948 31 Q CA 0.148 55.782 55.803 -0.282 0.000 0.946 31 Q CB 0.213 28.788 28.738 -0.273 0.000 1.027 31 Q HN 0.247 nan 8.270 nan 0.000 0.513 32 R N -1.009 119.374 120.500 -0.195 0.000 3.525 32 R HA -0.162 4.178 4.340 0.000 0.000 0.276 32 R C -0.741 175.529 176.300 -0.049 0.000 1.116 32 R CA 0.377 56.416 56.100 -0.103 0.000 0.745 32 R CB -2.814 27.439 30.300 -0.079 0.000 1.185 32 R HN 0.173 nan 8.270 nan 0.000 0.454 33 C N 0.946 120.178 119.300 -0.114 0.000 2.285 33 C HA 0.251 4.711 4.460 0.000 0.000 0.335 33 C C 0.459 175.465 174.990 0.027 0.000 1.267 33 C CA -0.804 58.117 59.018 -0.163 0.000 1.762 33 C CB -0.206 27.117 27.740 -0.694 0.000 2.365 33 C HN 0.339 nan 8.230 nan 0.000 0.527 34 Y N 3.601 123.940 120.300 0.064 0.000 2.452 34 Y HA 0.395 4.945 4.550 0.000 0.000 0.348 34 Y C 0.177 176.177 175.900 0.168 0.000 0.985 34 Y CA -0.021 58.141 58.100 0.103 0.000 1.214 34 Y CB 0.550 39.061 38.460 0.085 0.000 1.136 34 Y HN 0.548 nan 8.280 nan 0.000 0.523 35 V N 7.079 126.973 119.914 -0.034 0.000 2.446 35 V HA -0.010 4.110 4.120 0.000 0.000 0.276 35 V C 1.045 177.214 176.094 0.125 0.000 1.030 35 V CA 0.937 63.301 62.300 0.107 0.000 1.033 35 V CB 0.438 32.298 31.823 0.062 0.000 0.993 35 V HN 0.995 nan 8.190 nan 0.000 0.477 36 T N 1.505 116.213 114.554 0.257 0.000 3.010 36 T HA 0.149 4.499 4.350 0.000 0.000 0.252 36 T C 0.412 175.222 174.700 0.183 0.000 1.047 36 T CA 0.522 62.770 62.100 0.246 0.000 1.140 36 T CB 0.170 69.175 68.868 0.229 0.000 0.885 36 T HN 0.826 nan 8.240 nan 0.000 0.464 37 E N -0.228 120.091 120.200 0.199 0.000 2.423 37 E HA 0.426 4.776 4.350 0.000 0.000 0.280 37 E C -1.742 175.014 176.600 0.259 0.000 1.030 37 E CA -1.111 55.408 56.400 0.199 0.000 0.812 37 E CB 1.269 31.101 29.700 0.219 0.000 1.313 37 E HN 0.203 nan 8.360 nan 0.000 0.456 38 H N 1.066 120.164 119.070 0.047 0.000 3.179 38 H HA 0.304 4.860 4.556 0.000 0.000 0.331 38 H C -1.781 173.440 175.328 -0.178 0.000 1.013 38 H CA -0.317 55.747 56.048 0.025 0.000 1.430 38 H CB 0.923 30.681 29.762 -0.008 0.000 1.895 38 H HN 0.636 nan 8.280 nan 0.000 0.468 39 H N 2.738 121.851 119.070 0.073 0.000 2.679 39 H HA 0.421 4.977 4.556 0.000 0.000 0.360 39 H C -0.563 174.776 175.328 0.017 0.000 1.105 39 H CA -0.546 55.561 56.048 0.098 0.000 1.196 39 H CB 2.498 32.301 29.762 0.067 0.000 1.636 39 H HN 0.617 nan 8.280 nan 0.000 0.531 40 S N 2.607 118.402 115.700 0.159 0.000 2.550 40 S HA 0.651 5.122 4.470 0.000 0.000 0.270 40 S C -1.700 172.973 174.600 0.122 0.000 1.145 40 S CA -0.826 57.391 58.200 0.029 0.000 0.852 40 S CB 2.545 65.791 63.200 0.077 0.000 1.119 40 S HN 0.428 nan 8.310 nan 0.000 0.465 41 F N 1.426 121.267 119.950 -0.181 0.000 2.596 41 F HA 0.648 5.175 4.527 0.000 0.000 0.311 41 F C -1.705 174.098 175.800 0.006 0.000 1.116 41 F CA -0.564 57.406 58.000 -0.049 0.000 0.957 41 F CB 2.033 40.996 39.000 -0.061 0.000 1.250 41 F HN 0.796 nan 8.300 nan 0.000 0.444 42 D N 4.143 124.120 120.400 -0.706 0.000 2.453 42 D HA 0.152 4.792 4.640 0.000 0.000 0.238 42 D C -1.351 174.441 176.300 -0.847 0.000 1.088 42 D CA -0.270 53.455 54.000 -0.459 0.000 0.854 42 D CB 0.751 41.502 40.800 -0.081 0.000 1.076 42 D HN 0.435 nan 8.370 nan 0.000 0.533 43 D N 2.644 122.728 120.400 -0.527 0.000 2.338 43 D HA 0.019 4.659 4.640 0.000 0.000 0.255 43 D C 1.262 177.529 176.300 -0.054 0.000 1.237 43 D CA -0.173 53.714 54.000 -0.187 0.000 0.883 43 D CB 0.733 41.716 40.800 0.306 0.000 1.087 43 D HN 0.569 nan 8.370 nan 0.000 0.485 44 R N 2.698 123.166 120.500 -0.053 0.000 2.316 44 R HA -0.035 4.305 4.340 0.000 0.000 0.202 44 R C 1.154 177.473 176.300 0.032 0.000 1.029 44 R CA 0.830 56.924 56.100 -0.011 0.000 1.018 44 R CB 0.091 30.385 30.300 -0.010 0.000 0.888 44 R HN 0.367 nan 8.270 nan 0.000 0.471 45 Q N 0.784 120.623 119.800 0.065 0.000 2.287 45 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 45 Q C 2.132 178.179 176.000 0.077 0.000 0.946 45 Q CA 1.530 57.375 55.803 0.071 0.000 0.868 45 Q CB 0.303 29.091 28.738 0.083 0.000 0.967 45 Q HN 0.512 nan 8.270 nan 0.000 0.516 46 S N -0.448 115.317 115.700 0.108 0.000 2.496 46 S HA 0.116 4.587 4.470 0.000 0.000 0.224 46 S C 1.441 176.096 174.600 0.092 0.000 0.996 46 S CA 0.716 58.987 58.200 0.117 0.000 0.927 46 S CB 0.074 63.382 63.200 0.180 0.000 0.774 46 S HN 0.502 nan 8.310 nan 0.000 0.524 47 G N 1.537 110.379 108.800 0.070 0.000 2.198 47 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 47 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 47 G C -0.126 174.787 174.900 0.023 0.000 1.042 47 G CA -0.082 45.040 45.100 0.037 0.000 0.791 47 G HN 0.495 nan 8.290 nan 0.000 0.502 48 R N -1.033 119.483 120.500 0.025 0.000 2.740 48 R HA 0.714 5.054 4.340 0.000 0.000 0.282 48 R C -0.809 175.336 176.300 -0.259 0.000 0.969 48 R CA -1.159 54.867 56.100 -0.124 0.000 0.918 48 R CB 1.511 31.744 30.300 -0.112 0.000 1.175 48 R HN 0.255 nan 8.270 nan 0.000 0.464 49 F N 2.214 121.806 119.950 -0.596 0.000 2.480 49 F HA 0.643 5.170 4.527 0.000 0.000 0.329 49 F C -1.351 173.933 175.800 -0.860 0.000 1.091 49 F CA -0.934 56.769 58.000 -0.494 0.000 0.972 49 F CB 0.963 39.809 39.000 -0.256 0.000 1.150 49 F HN 0.366 nan 8.300 nan 0.000 0.467 50 F N 6.663 125.932 119.950 -1.135 0.000 2.569 50 F HA 0.613 5.140 4.527 0.000 0.000 0.312 50 F C -0.876 174.226 175.800 -1.164 0.000 1.109 50 F CA -0.886 56.495 58.000 -1.031 0.000 0.919 50 F CB 1.986 40.415 39.000 -0.953 0.000 1.211 50 F HN 0.424 nan 8.300 nan 0.000 0.446 51 I N 2.835 123.081 120.570 -0.541 0.000 2.607 51 I HA 0.514 4.684 4.170 0.000 0.000 0.290 51 I C -1.406 174.778 176.117 0.111 0.000 1.129 51 I CA -0.620 60.542 61.300 -0.229 0.000 1.042 51 I CB 1.850 39.803 38.000 -0.079 0.000 1.242 51 I HN 0.714 nan 8.210 nan 0.000 0.421 52 R N 6.639 127.207 120.500 0.114 0.000 2.480 52 R HA 0.794 5.134 4.340 0.000 0.000 0.306 52 R C -2.095 174.254 176.300 0.083 0.000 0.958 52 R CA -0.496 55.731 56.100 0.212 0.000 0.861 52 R CB 1.900 32.362 30.300 0.270 0.000 1.171 52 R HN 0.455 nan 8.270 nan 0.000 0.445 53 V N 3.510 123.500 119.914 0.126 0.000 2.638 53 V HA 0.353 4.473 4.120 0.000 0.000 0.306 53 V C -0.631 175.610 176.094 0.246 0.000 1.052 53 V CA -0.859 61.522 62.300 0.136 0.000 0.885 53 V CB 1.959 33.869 31.823 0.145 0.000 0.999 53 V HN 0.813 nan 8.190 nan 0.000 0.424 54 E N 3.827 124.170 120.200 0.237 0.000 2.179 54 E HA 0.710 5.060 4.350 0.000 0.000 0.275 54 E C -1.391 175.385 176.600 0.293 0.000 0.945 54 E CA -0.455 56.063 56.400 0.196 0.000 0.792 54 E CB 2.201 31.980 29.700 0.132 0.000 1.125 54 E HN 0.602 nan 8.360 nan 0.000 0.397 55 F N -0.689 119.353 119.950 0.153 0.000 2.613 55 F HA 0.591 5.118 4.527 0.000 0.000 0.310 55 F C -0.857 175.018 175.800 0.124 0.000 1.085 55 F CA -1.357 56.719 58.000 0.127 0.000 0.945 55 F CB 1.046 40.082 39.000 0.059 0.000 1.298 55 F HN 0.124 nan 8.300 nan 0.000 0.455 56 R N 2.455 123.139 120.500 0.307 0.000 2.221 56 R HA 0.282 4.622 4.340 0.000 0.000 0.327 56 R C -0.394 176.010 176.300 0.174 0.000 1.033 56 R CA -0.806 55.395 56.100 0.170 0.000 0.887 56 R CB 1.250 31.621 30.300 0.118 0.000 1.057 56 R HN 0.850 nan 8.270 nan 0.000 0.455 57 Q N 4.103 123.884 119.800 -0.032 0.000 2.421 57 Q HA 0.270 4.610 4.340 0.000 0.000 0.255 57 Q C -2.048 173.873 176.000 -0.132 0.000 1.013 57 Q CA -1.510 54.081 55.803 -0.354 0.000 0.895 57 Q CB 0.307 28.554 28.738 -0.818 0.000 1.271 57 Q HN 0.264 nan 8.270 nan 0.000 0.460 58 P HA 0.143 nan 4.420 nan 0.000 0.277 58 P C -0.881 176.451 177.300 0.053 0.000 1.271 58 P CA -0.388 62.715 63.100 0.005 0.000 0.795 58 P CB 0.520 32.240 31.700 0.034 0.000 1.101 59 D N -0.125 120.308 120.400 0.055 0.000 2.339 59 D HA 0.074 4.714 4.640 0.000 0.000 0.245 59 D C -0.183 176.171 176.300 0.089 0.000 1.115 59 D CA 0.596 54.638 54.000 0.070 0.000 0.917 59 D CB -0.308 40.519 40.800 0.044 0.000 1.192 59 D HN 0.316 nan 8.370 nan 0.000 0.428 60 D N 0.416 120.873 120.400 0.096 0.000 2.812 60 D HA -0.256 4.384 4.640 0.000 0.000 0.237 60 D C -0.583 175.787 176.300 0.116 0.000 1.162 60 D CA 0.381 54.431 54.000 0.084 0.000 0.740 60 D CB -1.641 39.186 40.800 0.044 0.000 1.000 60 D HN 0.232 nan 8.370 nan 0.000 0.416 61 F N 1.649 121.590 119.950 -0.015 0.000 2.438 61 F HA 0.269 4.796 4.527 0.000 0.000 0.360 61 F C 0.446 176.219 175.800 -0.045 0.000 1.118 61 F CA -1.301 56.658 58.000 -0.068 0.000 1.164 61 F CB 0.700 39.629 39.000 -0.119 0.000 1.131 61 F HN -0.126 nan 8.300 nan 0.000 0.527 62 D N 5.535 125.588 120.400 -0.578 0.000 2.453 62 D HA 0.017 4.657 4.640 0.000 0.000 0.223 62 D C 1.058 176.858 176.300 -0.833 0.000 1.183 62 D CA 0.225 53.923 54.000 -0.503 0.000 0.933 62 D CB 0.431 41.093 40.800 -0.230 0.000 1.038 62 D HN 0.849 nan 8.370 nan 0.000 0.513 63 E N 2.918 122.647 120.200 -0.784 0.000 2.047 63 E HA -0.200 4.150 4.350 0.000 0.000 0.191 63 E C 1.617 178.174 176.600 -0.072 0.000 0.987 63 E CA 1.012 57.104 56.400 -0.513 0.000 0.799 63 E CB 0.189 29.856 29.700 -0.056 0.000 0.752 63 E HN 0.494 nan 8.360 nan 0.000 0.449 64 A N 0.807 123.604 122.820 -0.038 0.000 1.858 64 A HA -0.093 4.227 4.320 0.000 0.000 0.216 64 A C 2.457 180.069 177.584 0.047 0.000 1.190 64 A CA 1.770 53.830 52.037 0.038 0.000 0.617 64 A CB -1.284 17.728 19.000 0.019 0.000 0.827 64 A HN 0.455 nan 8.150 nan 0.000 0.443 65 G N -1.772 107.030 108.800 0.003 0.000 2.443 65 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 65 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 65 G C 1.407 176.351 174.900 0.074 0.000 1.131 65 G CA 1.027 46.138 45.100 0.019 0.000 0.775 65 G HN 0.508 nan 8.290 nan 0.000 0.547 66 F N 1.382 121.286 119.950 -0.078 0.000 2.163 66 F HA 0.101 4.628 4.527 0.000 0.000 0.297 66 F C 2.801 178.664 175.800 0.104 0.000 1.094 66 F CA 1.175 59.194 58.000 0.032 0.000 1.290 66 F CB -0.007 38.936 39.000 -0.095 0.000 1.017 66 F HN -0.010 nan 8.300 nan 0.000 0.483 67 R N 0.343 120.988 120.500 0.243 0.000 2.070 67 R HA -0.114 4.226 4.340 0.000 0.000 0.233 67 R C 2.520 178.871 176.300 0.084 0.000 1.137 67 R CA 1.403 57.640 56.100 0.228 0.000 0.945 67 R CB -0.998 29.521 30.300 0.365 0.000 0.845 67 R HN 0.386 nan 8.270 nan 0.000 0.430 68 A N 0.674 123.530 122.820 0.061 0.000 1.902 68 A HA -0.097 4.223 4.320 0.000 0.000 0.217 68 A C 2.378 179.922 177.584 -0.067 0.000 1.181 68 A CA 1.819 53.868 52.037 0.020 0.000 0.623 68 A CB -1.137 17.877 19.000 0.024 0.000 0.818 68 A HN 0.493 nan 8.150 nan 0.000 0.443 69 G N -0.611 108.126 108.800 -0.105 0.000 2.422 69 G HA2 -0.050 3.910 3.960 0.000 0.000 0.218 69 G HA3 -0.050 3.910 3.960 0.000 0.000 0.218 69 G C 1.440 175.951 174.900 -0.648 0.000 1.140 69 G CA 1.104 46.097 45.100 -0.178 0.000 0.775 69 G HN 0.455 nan 8.290 nan 0.000 0.545 70 L N 1.308 121.982 121.223 -0.916 0.000 2.072 70 L HA 0.300 4.640 4.340 0.000 0.000 0.205 70 L C 2.991 179.550 176.870 -0.518 0.000 1.079 70 L CA 1.865 56.010 54.840 -1.159 0.000 0.752 70 L CB -0.751 40.433 42.059 -1.458 0.000 0.906 70 L HN 0.206 nan 8.230 nan 0.000 0.436 71 A N -0.773 121.968 122.820 -0.131 0.000 1.940 71 A HA -0.273 4.047 4.320 0.000 0.000 0.219 71 A C 2.308 179.891 177.584 -0.002 0.000 1.176 71 A CA 1.852 53.968 52.037 0.130 0.000 0.631 71 A CB -0.674 18.424 19.000 0.164 0.000 0.814 71 A HN 0.623 nan 8.150 nan 0.000 0.446 72 E N -0.382 119.767 120.200 -0.085 0.000 2.031 72 E HA -0.207 4.143 4.350 0.000 0.000 0.193 72 E C 2.262 178.820 176.600 -0.069 0.000 0.994 72 E CA 1.206 57.564 56.400 -0.070 0.000 0.800 72 E CB -0.101 29.550 29.700 -0.082 0.000 0.752 72 E HN 0.584 nan 8.360 nan 0.000 0.447 73 R N 0.120 120.533 120.500 -0.145 0.000 2.115 73 R HA -0.063 4.277 4.340 0.000 0.000 0.230 73 R C 2.626 178.939 176.300 0.023 0.000 1.111 73 R CA 1.281 57.330 56.100 -0.083 0.000 0.976 73 R CB -0.127 30.057 30.300 -0.193 0.000 0.870 73 R HN 0.222 nan 8.270 nan 0.000 0.445 74 S N 0.336 116.020 115.700 -0.026 0.000 2.481 74 S HA -0.154 4.316 4.470 0.000 0.000 0.231 74 S C 1.828 176.515 174.600 0.145 0.000 0.996 74 S CA 0.979 59.226 58.200 0.078 0.000 0.942 74 S CB 0.031 63.290 63.200 0.099 0.000 0.768 74 S HN 0.376 nan 8.310 nan 0.000 0.520 75 E N 1.904 122.155 120.200 0.085 0.000 2.058 75 E HA -0.153 4.197 4.350 0.000 0.000 0.194 75 E C 2.172 178.794 176.600 0.037 0.000 0.997 75 E CA 1.169 57.601 56.400 0.054 0.000 0.801 75 E CB -0.579 29.133 29.700 0.020 0.000 0.746 75 E HN 0.677 nan 8.360 nan 0.000 0.450 76 A N -0.128 122.703 122.820 0.017 0.000 1.978 76 A HA -0.154 4.166 4.320 0.000 0.000 0.220 76 A C 1.699 179.140 177.584 -0.239 0.000 1.170 76 A CA 1.244 53.202 52.037 -0.131 0.000 0.636 76 A CB -0.624 18.245 19.000 -0.219 0.000 0.810 76 A HN 0.381 nan 8.150 nan 0.000 0.448 77 F N -0.728 119.195 119.950 -0.044 0.000 2.749 77 F HA 0.385 4.912 4.527 0.000 0.000 0.300 77 F C 1.680 177.464 175.800 -0.027 0.000 1.103 77 F CA 0.432 58.404 58.000 -0.048 0.000 1.342 77 F CB -0.227 38.735 39.000 -0.064 0.000 1.098 77 F HN 0.438 nan 8.300 nan 0.000 0.586 81 F N -0.335 119.659 119.950 0.074 0.000 2.626 81 F HA 0.918 5.446 4.527 0.000 0.000 0.311 81 F C -0.633 175.222 175.800 0.092 0.000 1.088 81 F CA -0.674 57.387 58.000 0.103 0.000 0.949 81 F CB 1.668 40.729 39.000 0.102 0.000 1.322 81 F HN 0.703 nan 8.300 nan 0.000 0.461 82 E N 2.027 122.387 120.200 0.267 0.000 2.256 82 E HA 0.581 4.931 4.350 0.000 0.000 0.268 82 E C -2.326 174.476 176.600 0.337 0.000 0.877 82 E CA -1.034 55.457 56.400 0.152 0.000 0.757 82 E CB 2.472 32.184 29.700 0.020 0.000 1.183 82 E HN 0.787 nan 8.360 nan 0.000 0.418 83 L N 3.325 124.762 121.223 0.356 0.000 2.333 83 L HA 0.532 4.872 4.340 0.000 0.000 0.280 83 L C -1.202 175.808 176.870 0.234 0.000 1.004 83 L CA -0.085 55.012 54.840 0.428 0.000 0.820 83 L CB 2.051 44.500 42.059 0.650 0.000 1.247 83 L HN 0.495 nan 8.230 nan 0.000 0.416 84 T N 4.536 119.179 114.554 0.148 0.000 2.840 84 T HA 0.766 5.116 4.350 0.000 0.000 0.287 84 T C -0.051 174.489 174.700 -0.267 0.000 0.991 84 T CA -0.281 61.755 62.100 -0.105 0.000 0.964 84 T CB 1.439 70.237 68.868 -0.117 0.000 0.954 84 T HN 0.836 nan 8.240 nan 0.000 0.438 85 A N 4.653 127.164 122.820 -0.516 0.000 2.386 85 A HA 0.500 4.820 4.320 0.000 0.000 0.246 85 A C -1.215 175.931 177.584 -0.731 0.000 1.089 85 A CA -1.099 50.286 52.037 -1.086 0.000 0.790 85 A CB -0.184 18.327 19.000 -0.815 0.000 1.042 85 A HN 0.528 nan 8.150 nan 0.000 0.497 86 P HA -0.155 nan 4.420 nan 0.000 0.215 86 P C 0.610 177.756 177.300 -0.257 0.000 1.157 86 P CA 1.821 64.633 63.100 -0.480 0.000 0.874 86 P CB -0.093 31.349 31.700 -0.431 0.000 0.790 87 N N -2.125 116.443 118.700 -0.220 0.000 2.314 87 N HA -0.061 4.680 4.740 0.000 0.000 0.200 87 N C 0.061 175.520 175.510 -0.085 0.000 1.135 87 N CA -0.081 52.893 53.050 -0.128 0.000 0.835 87 N CB -1.566 36.855 38.487 -0.109 0.000 0.989 87 N HN 0.205 nan 8.380 nan 0.000 0.478 88 H N 1.463 120.429 119.070 -0.173 0.000 2.929 88 H HA 0.269 4.825 4.556 0.000 0.000 0.317 88 H C -0.412 174.865 175.328 -0.085 0.000 1.031 88 H CA 0.143 56.114 56.048 -0.128 0.000 1.466 88 H CB 0.413 30.093 29.762 -0.137 0.000 1.482 88 H HN 0.045 nan 8.280 nan 0.000 0.561 89 R N 6.359 126.496 120.500 -0.605 0.000 2.371 89 R HA 0.259 4.599 4.340 0.000 0.000 0.312 89 R C -2.619 173.354 176.300 -0.545 0.000 0.980 89 R CA -2.008 53.838 56.100 -0.422 0.000 0.867 89 R CB 1.280 31.444 30.300 -0.227 0.000 1.163 89 R HN 0.593 nan 8.270 nan 0.000 0.492 90 P HA -0.030 nan 4.420 nan 0.000 0.265 90 P C -0.785 176.458 177.300 -0.094 0.000 1.193 90 P CA 0.020 63.017 63.100 -0.172 0.000 0.765 90 P CB 0.619 32.335 31.700 0.027 0.000 0.823 91 K N 1.721 122.094 120.400 -0.045 0.000 2.276 91 K HA 0.407 4.727 4.320 0.000 0.000 0.283 91 K C -0.536 176.081 176.600 0.028 0.000 1.044 91 K CA -0.493 55.787 56.287 -0.012 0.000 0.944 91 K CB 0.678 33.178 32.500 0.001 0.000 1.012 91 K HN 0.176 nan 8.250 nan 0.000 0.472 92 V N 3.241 123.166 119.914 0.019 0.000 2.735 92 V HA 0.345 4.465 4.120 0.000 0.000 0.310 92 V C -0.575 175.530 176.094 0.019 0.000 1.061 92 V CA -1.010 61.305 62.300 0.026 0.000 0.913 92 V CB 2.131 33.955 31.823 0.002 0.000 1.005 92 V HN 0.416 nan 8.190 nan 0.000 0.428 93 V N 5.485 125.408 119.914 0.015 0.000 2.417 93 V HA 0.539 4.659 4.120 0.000 0.000 0.291 93 V C -0.051 176.017 176.094 -0.044 0.000 1.024 93 V CA -0.258 62.037 62.300 -0.009 0.000 0.861 93 V CB 1.561 33.373 31.823 -0.018 0.000 0.985 93 V HN 0.652 nan 8.190 nan 0.000 0.436 97 S N 1.122 116.993 115.700 0.284 0.000 3.769 97 S HA 0.456 4.926 4.470 0.000 0.000 0.183 97 S C 0.938 175.664 174.600 0.210 0.000 0.903 97 S CA 0.115 58.500 58.200 0.309 0.000 1.413 97 S CB 0.357 63.694 63.200 0.228 0.000 0.753 97 S HN 0.875 nan 8.310 nan 0.000 0.773 98 K N 1.014 121.473 120.400 0.098 0.000 2.308 98 K HA 0.379 4.699 4.320 0.000 0.000 0.197 98 K C 0.382 177.006 176.600 0.039 0.000 1.049 98 K CA 0.164 56.460 56.287 0.015 0.000 0.991 98 K CB 0.135 32.581 32.500 -0.091 0.000 0.836 98 K HN 0.374 nan 8.250 nan 0.000 0.500 99 A N 3.264 126.121 122.820 0.061 0.000 2.451 99 A HA 0.036 4.357 4.320 0.000 0.000 0.266 99 A C 0.280 177.870 177.584 0.010 0.000 1.119 99 A CA -0.187 51.900 52.037 0.083 0.000 0.786 99 A CB 0.082 19.162 19.000 0.132 0.000 1.061 99 A HN 0.291 nan 8.150 nan 0.000 0.503 100 D N 1.635 122.066 120.400 0.051 0.000 2.369 100 D HA -0.092 4.548 4.640 0.000 0.000 0.211 100 D C 1.132 177.441 176.300 0.015 0.000 1.077 100 D CA 0.766 54.782 54.000 0.027 0.000 0.842 100 D CB -0.451 40.381 40.800 0.053 0.000 0.947 100 D HN 0.784 nan 8.370 nan 0.000 0.509 101 H N -0.285 118.806 119.070 0.035 0.000 2.333 101 H HA -0.022 4.534 4.556 0.000 0.000 0.302 101 H C 1.384 176.732 175.328 0.033 0.000 1.075 101 H CA 1.199 57.264 56.048 0.027 0.000 1.348 101 H CB -0.909 28.862 29.762 0.014 0.000 1.393 101 H HN 0.151 nan 8.280 nan 0.000 0.509 102 C N 1.048 120.143 119.300 -0.342 0.000 2.446 102 C HA -0.063 4.398 4.460 0.000 0.000 0.277 102 C C 3.042 177.993 174.990 -0.065 0.000 1.275 102 C CA 0.545 59.479 59.018 -0.140 0.000 1.727 102 C CB -1.162 26.463 27.740 -0.192 0.000 2.010 102 C HN 0.481 nan 8.230 nan 0.000 0.486 103 L N 2.005 123.185 121.223 -0.071 0.000 2.013 103 L HA -0.155 4.185 4.340 0.000 0.000 0.212 103 L C 2.175 179.045 176.870 -0.001 0.000 1.073 103 L CA 1.993 56.818 54.840 -0.024 0.000 0.753 103 L CB -0.951 41.113 42.059 0.009 0.000 0.890 103 L HN 0.300 nan 8.230 nan 0.000 0.432 104 N N -0.196 118.531 118.700 0.046 0.000 2.104 104 N HA -0.236 4.504 4.740 0.000 0.000 0.190 104 N C 1.674 177.252 175.510 0.113 0.000 1.024 104 N CA 1.646 54.760 53.050 0.106 0.000 0.853 104 N CB -0.472 38.088 38.487 0.122 0.000 1.008 104 N HN 0.588 nan 8.380 nan 0.000 0.424 105 D N 0.649 121.102 120.400 0.088 0.000 2.117 105 D HA -0.083 4.557 4.640 0.000 0.000 0.198 105 D C 2.118 178.484 176.300 0.110 0.000 0.982 105 D CA 0.520 54.590 54.000 0.117 0.000 0.828 105 D CB 0.193 41.045 40.800 0.087 0.000 0.967 105 D HN 0.191 nan 8.370 nan 0.000 0.464 106 L N 0.476 121.720 121.223 0.035 0.000 2.046 106 L HA -0.143 4.197 4.340 0.000 0.000 0.208 106 L C 2.771 179.623 176.870 -0.029 0.000 1.077 106 L CA 0.625 55.461 54.840 -0.007 0.000 0.747 106 L CB -0.325 41.712 42.059 -0.037 0.000 0.896 106 L HN 0.096 nan 8.230 nan 0.000 0.432 107 L N -1.710 119.475 121.223 -0.063 0.000 2.093 107 L HA -0.234 4.106 4.340 0.000 0.000 0.208 107 L C 2.620 179.476 176.870 -0.023 0.000 1.085 107 L CA 1.059 55.805 54.840 -0.157 0.000 0.755 107 L CB -0.640 41.107 42.059 -0.519 0.000 0.904 107 L HN 0.228 nan 8.230 nan 0.000 0.435 108 Y N 1.292 121.581 120.300 -0.018 0.000 2.145 108 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 108 Y C 2.731 178.632 175.900 0.002 0.000 1.145 108 Y CA 1.497 59.618 58.100 0.035 0.000 1.148 108 Y CB -0.200 38.298 38.460 0.063 0.000 0.981 108 Y HN -0.052 nan 8.280 nan 0.000 0.507 109 R N -0.140 120.303 120.500 -0.094 0.000 2.120 109 R HA -0.178 4.162 4.340 0.000 0.000 0.234 109 R C 2.412 178.605 176.300 -0.179 0.000 1.123 109 R CA 1.286 57.273 56.100 -0.188 0.000 0.975 109 R CB -0.342 29.932 30.300 -0.044 0.000 0.866 109 R HN 0.409 nan 8.270 nan 0.000 0.446 110 Q N 1.102 120.826 119.800 -0.126 0.000 2.046 110 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 110 Q C 2.040 177.961 176.000 -0.132 0.000 0.975 110 Q CA 1.505 57.241 55.803 -0.113 0.000 0.836 110 Q CB -0.070 28.613 28.738 -0.093 0.000 0.896 110 Q HN 0.234 nan 8.270 nan 0.000 0.428 111 R N 0.619 121.032 120.500 -0.144 0.000 2.081 111 R HA -0.107 4.233 4.340 0.000 0.000 0.235 111 R C 2.393 178.589 176.300 -0.173 0.000 1.131 111 R CA 1.546 57.567 56.100 -0.131 0.000 0.960 111 R CB -0.394 29.858 30.300 -0.080 0.000 0.856 111 R HN 0.488 nan 8.270 nan 0.000 0.436 112 I N -3.304 117.097 120.570 -0.283 0.000 3.564 112 I HA 0.226 4.396 4.170 0.000 0.000 0.294 112 I C 0.844 176.856 176.117 -0.176 0.000 1.289 112 I CA 0.923 62.067 61.300 -0.261 0.000 1.325 112 I CB 0.251 38.006 38.000 -0.408 0.000 1.039 112 I HN 0.265 nan 8.210 nan 0.000 0.474 113 G N 1.553 110.261 108.800 -0.154 0.000 2.141 113 G HA2 -0.324 3.636 3.960 0.000 0.000 0.242 113 G HA3 -0.324 3.636 3.960 0.000 0.000 0.242 113 G C 0.715 175.557 174.900 -0.098 0.000 0.982 113 G CA 0.589 45.623 45.100 -0.109 0.000 0.662 113 G HN 0.547 nan 8.290 nan 0.000 0.527 114 Q N -0.781 118.949 119.800 -0.117 0.000 2.083 114 Q HA 0.257 4.597 4.340 0.000 0.000 0.198 114 Q C 1.156 177.111 176.000 -0.074 0.000 0.969 114 Q CA 0.752 56.501 55.803 -0.090 0.000 0.838 114 Q CB 0.009 28.687 28.738 -0.101 0.000 0.900 114 Q HN 0.596 nan 8.270 nan 0.000 0.436 115 L N 1.318 122.493 121.223 -0.081 0.000 2.277 115 L HA 0.435 4.775 4.340 0.000 0.000 0.284 115 L C 0.439 177.270 176.870 -0.064 0.000 1.028 115 L CA -0.954 53.847 54.840 -0.064 0.000 0.835 115 L CB 1.244 43.266 42.059 -0.061 0.000 1.215 115 L HN 0.119 nan 8.230 nan 0.000 0.425 119 V N 2.228 122.124 119.914 -0.030 0.000 2.405 119 V HA 0.081 4.201 4.120 0.000 0.000 0.264 119 V C 1.782 177.882 176.094 0.009 0.000 1.048 119 V CA -0.210 62.081 62.300 -0.014 0.000 0.966 119 V CB 0.994 32.800 31.823 -0.029 0.000 1.015 119 V HN 0.537 nan 8.190 nan 0.000 0.477 120 V N 1.964 121.894 119.914 0.026 0.000 3.590 120 V HA 0.718 4.838 4.120 0.000 0.000 0.265 120 V C 0.676 176.826 176.094 0.094 0.000 1.239 120 V CA 0.762 63.091 62.300 0.049 0.000 1.117 120 V CB -0.234 31.614 31.823 0.042 0.000 0.818 120 V HN 0.935 nan 8.190 nan 0.000 0.451 121 A N -0.749 122.127 122.820 0.094 0.000 2.597 121 A HA 0.746 5.066 4.320 0.000 0.000 0.292 121 A C -1.332 176.313 177.584 0.102 0.000 1.057 121 A CA -0.337 51.795 52.037 0.159 0.000 0.674 121 A CB 1.746 20.883 19.000 0.227 0.000 1.278 121 A HN 0.367 nan 8.150 nan 0.000 0.416 122 V N 1.313 121.299 119.914 0.120 0.000 2.409 122 V HA 0.560 4.681 4.120 0.000 0.000 0.291 122 V C -0.478 175.560 176.094 -0.094 0.000 1.020 122 V CA -0.513 61.819 62.300 0.054 0.000 0.848 122 V CB 1.427 33.359 31.823 0.182 0.000 0.990 122 V HN 0.743 nan 8.190 nan 0.000 0.430 123 V N 3.892 123.724 119.914 -0.137 0.000 2.459 123 V HA 0.735 4.855 4.120 0.000 0.000 0.295 123 V C 0.022 175.989 176.094 -0.212 0.000 1.029 123 V CA -0.159 62.009 62.300 -0.219 0.000 0.874 123 V CB 1.891 33.628 31.823 -0.143 0.000 0.985 123 V HN 0.867 nan 8.190 nan 0.000 0.438 124 S N 2.295 117.867 115.700 -0.213 0.000 2.564 124 S HA 0.398 4.868 4.470 0.000 0.000 0.274 124 S C 0.529 175.228 174.600 0.164 0.000 1.124 124 S CA -0.635 57.586 58.200 0.035 0.000 0.869 124 S CB 1.620 64.847 63.200 0.044 0.000 1.105 124 S HN 0.869 nan 8.310 nan 0.000 0.472 125 N N 1.927 120.764 118.700 0.228 0.000 2.412 125 N HA 0.052 4.792 4.740 0.000 0.000 0.184 125 N C -0.046 175.357 175.510 -0.178 0.000 1.101 125 N CA 0.490 53.565 53.050 0.042 0.000 0.881 125 N CB -0.231 38.168 38.487 -0.146 0.000 0.969 125 N HN 0.576 nan 8.380 nan 0.000 0.459 126 H N -0.535 118.584 119.070 0.082 0.000 2.834 126 H HA 0.319 4.875 4.556 0.000 0.000 0.369 126 H C -1.899 173.144 175.328 -0.474 0.000 1.174 126 H CA -1.505 54.431 56.048 -0.186 0.000 1.165 126 H CB 2.590 32.324 29.762 -0.047 0.000 1.820 126 H HN -0.076 nan 8.280 nan 0.000 0.558 127 P HA 0.036 nan 4.420 nan 0.000 0.255 127 P C 0.033 177.296 177.300 -0.062 0.000 1.248 127 P CA 0.384 63.315 63.100 -0.281 0.000 0.807 127 P CB 0.472 32.027 31.700 -0.241 0.000 1.150 128 D N 0.561 120.950 120.400 -0.019 0.000 2.144 128 D HA -0.079 4.561 4.640 0.000 0.000 0.199 128 D C 1.663 177.918 176.300 -0.074 0.000 0.984 128 D CA 1.111 55.086 54.000 -0.042 0.000 0.834 128 D CB -0.532 40.248 40.800 -0.034 0.000 0.955 128 D HN 0.225 nan 8.370 nan 0.000 0.465 129 L N 0.674 121.870 121.223 -0.045 0.000 2.653 129 L HA 0.104 4.444 4.340 0.000 0.000 0.231 129 L C 1.992 178.580 176.870 -0.470 0.000 1.153 129 L CA -0.033 54.748 54.840 -0.098 0.000 0.933 129 L CB 0.000 42.115 42.059 0.092 0.000 1.175 129 L HN -0.021 nan 8.230 nan 0.000 0.473 130 E N 1.945 121.574 120.200 -0.952 0.000 2.070 130 E HA -0.207 4.143 4.350 0.000 0.000 0.197 130 E C -0.601 175.728 176.600 -0.451 0.000 1.004 130 E CA 1.745 57.363 56.400 -1.303 0.000 0.805 130 E CB -0.777 28.426 29.700 -0.828 0.000 0.744 130 E HN 0.303 nan 8.360 nan 0.000 0.451 131 P HA -0.132 nan 4.420 nan 0.000 0.216 131 P C 1.704 179.029 177.300 0.041 0.000 1.150 131 P CA 0.835 63.913 63.100 -0.038 0.000 0.837 131 P CB -0.159 31.504 31.700 -0.061 0.000 0.786 132 L N -0.130 121.101 121.223 0.015 0.000 1.994 132 L HA -0.095 4.245 4.340 0.000 0.000 0.208 132 L C 2.283 179.339 176.870 0.309 0.000 1.071 132 L CA 2.138 57.075 54.840 0.162 0.000 0.745 132 L CB -1.627 40.512 42.059 0.133 0.000 0.892 132 L HN -0.114 nan 8.230 nan 0.000 0.431 133 A N -1.611 121.315 122.820 0.177 0.000 1.902 133 A HA -0.304 4.016 4.320 0.000 0.000 0.217 133 A C 2.426 180.155 177.584 0.242 0.000 1.181 133 A CA 1.854 54.032 52.037 0.236 0.000 0.623 133 A CB -1.169 17.982 19.000 0.253 0.000 0.818 133 A HN 0.742 nan 8.150 nan 0.000 0.443 134 H N -2.953 116.157 119.070 0.067 0.000 2.387 134 H HA -0.222 4.334 4.556 0.000 0.000 0.299 134 H C 1.994 177.388 175.328 0.110 0.000 1.090 134 H CA 1.796 57.880 56.048 0.060 0.000 1.332 134 H CB -0.233 29.534 29.762 0.008 0.000 1.386 134 H HN 0.699 nan 8.280 nan 0.000 0.516 135 W N 1.926 123.112 121.300 -0.190 0.000 2.342 135 W HA -0.180 4.480 4.660 0.000 0.000 0.297 135 W C 1.610 177.958 176.519 -0.285 0.000 1.213 135 W CA 1.836 58.998 57.345 -0.304 0.000 1.251 135 W CB -0.589 28.707 29.460 -0.272 0.000 1.136 135 W HN 0.336 nan 8.180 nan 0.000 0.526 136 H N 0.193 119.193 119.070 -0.117 0.000 2.547 136 H HA 0.099 4.655 4.556 0.000 0.000 0.266 136 H C 0.848 176.081 175.328 -0.158 0.000 0.988 136 H CA 1.106 57.020 56.048 -0.224 0.000 1.147 136 H CB -0.168 29.551 29.762 -0.073 0.000 1.365 136 H HN -0.068 nan 8.280 nan 0.000 0.589 137 K N 0.154 120.536 120.400 -0.029 0.000 3.069 137 K HA -0.181 4.139 4.320 0.000 0.000 0.267 137 K C -0.858 175.779 176.600 0.063 0.000 1.082 137 K CA 0.449 56.740 56.287 0.006 0.000 0.782 137 K CB -1.762 30.708 32.500 -0.050 0.000 1.230 137 K HN 0.382 nan 8.250 nan 0.000 0.488 138 I N 1.214 121.849 120.570 0.109 0.000 2.336 138 I HA 0.217 4.387 4.170 0.000 0.000 0.292 138 I C -2.012 174.179 176.117 0.124 0.000 0.991 138 I CA -2.607 58.756 61.300 0.106 0.000 1.227 138 I CB 1.209 39.271 38.000 0.104 0.000 1.366 138 I HN -0.207 nan 8.210 nan 0.000 0.466 139 P HA -0.052 nan 4.420 nan 0.000 0.262 139 P C -1.365 175.933 177.300 -0.004 0.000 1.182 139 P CA 0.379 63.485 63.100 0.010 0.000 0.761 139 P CB 0.149 31.875 31.700 0.044 0.000 0.795 140 Y N 3.683 123.805 120.300 -0.297 0.000 2.393 140 Y HA 0.510 5.060 4.550 0.000 0.000 0.341 140 Y C -1.068 174.517 175.900 -0.526 0.000 0.988 140 Y CA -0.590 57.368 58.100 -0.237 0.000 1.078 140 Y CB 1.211 39.605 38.460 -0.110 0.000 1.203 140 Y HN 0.321 nan 8.280 nan 0.000 0.453 141 Y N 4.770 124.636 120.300 -0.724 0.000 2.346 141 Y HA 0.280 4.830 4.550 0.000 0.000 0.332 141 Y C -0.897 174.436 175.900 -0.945 0.000 0.985 141 Y CA -0.911 56.719 58.100 -0.784 0.000 1.112 141 Y CB 1.034 38.980 38.460 -0.858 0.000 1.170 141 Y HN 0.624 nan 8.280 nan 0.000 0.447 142 H N 4.291 122.995 119.070 -0.609 0.000 2.661 142 H HA 0.414 4.970 4.556 0.000 0.000 0.290 142 H C -1.816 173.351 175.328 -0.269 0.000 1.082 142 H CA -1.988 53.860 56.048 -0.333 0.000 1.234 142 H CB -0.051 29.707 29.762 -0.008 0.000 1.387 142 H HN 0.389 nan 8.280 nan 0.000 0.476 143 F N 4.105 124.084 119.950 0.049 0.000 2.318 143 F HA 0.465 4.992 4.527 0.000 0.000 0.356 143 F C 0.876 176.645 175.800 -0.053 0.000 1.109 143 F CA -0.739 57.219 58.000 -0.070 0.000 1.234 143 F CB -0.261 38.726 39.000 -0.021 0.000 1.545 143 F HN 0.664 nan 8.300 nan 0.000 0.534 144 A N 2.291 125.074 122.820 -0.061 0.000 2.555 144 A HA 0.280 4.600 4.320 0.000 0.000 0.233 144 A C -0.317 177.298 177.584 0.052 0.000 1.060 144 A CA -0.204 51.864 52.037 0.050 0.000 0.759 144 A CB 0.165 19.168 19.000 0.004 0.000 0.995 144 A HN 0.612 nan 8.150 nan 0.000 0.506 145 L N 1.623 122.869 121.223 0.039 0.000 2.275 145 L HA 0.449 4.789 4.340 0.000 0.000 0.288 145 L C -0.306 176.575 176.870 0.019 0.000 1.046 145 L CA -0.342 54.511 54.840 0.023 0.000 0.805 145 L CB 1.176 43.238 42.059 0.005 0.000 1.193 145 L HN 0.712 nan 8.230 nan 0.000 0.426 146 D N 6.623 127.030 120.400 0.012 0.000 2.316 146 D HA 0.328 4.968 4.640 0.000 0.000 0.245 146 D C -1.856 174.448 176.300 0.006 0.000 1.171 146 D CA -1.974 52.032 54.000 0.009 0.000 0.856 146 D CB 1.643 42.446 40.800 0.004 0.000 1.090 146 D HN 0.365 nan 8.370 nan 0.000 0.476 147 P HA -0.188 nan 4.420 nan 0.000 0.216 147 P C 0.922 178.223 177.300 0.002 0.000 1.150 147 P CA 1.360 64.463 63.100 0.005 0.000 0.843 147 P CB 0.211 31.916 31.700 0.007 0.000 0.787 148 K N -1.221 119.180 120.400 0.002 0.000 2.147 148 K HA -0.114 4.207 4.320 0.000 0.000 0.205 148 K C 0.455 177.053 176.600 -0.004 0.000 1.049 148 K CA 0.993 57.279 56.287 -0.001 0.000 0.936 148 K CB -0.293 32.208 32.500 0.000 0.000 0.722 148 K HN 0.119 nan 8.250 nan 0.000 0.446 149 D N 0.383 120.780 120.400 -0.005 0.000 2.434 149 D HA 0.069 4.709 4.640 0.000 0.000 0.275 149 D C 0.407 176.699 176.300 -0.012 0.000 1.172 149 D CA -0.137 53.857 54.000 -0.011 0.000 0.916 149 D CB 1.058 41.849 40.800 -0.014 0.000 1.041 149 D HN -0.209 nan 8.370 nan 0.000 0.501 150 K N 2.782 123.176 120.400 -0.010 0.000 2.031 150 K HA 0.097 4.417 4.320 0.000 0.000 0.205 150 K C -1.111 175.479 176.600 -0.016 0.000 1.049 150 K CA 1.057 57.339 56.287 -0.008 0.000 0.939 150 K CB -0.626 31.871 32.500 -0.004 0.000 0.717 150 K HN 0.227 nan 8.250 nan 0.000 0.438 151 P HA -0.049 nan 4.420 nan 0.000 0.221 151 P C 1.051 178.322 177.300 -0.049 0.000 1.145 151 P CA 1.605 64.687 63.100 -0.030 0.000 0.795 151 P CB -0.189 31.496 31.700 -0.025 0.000 0.775 152 G N -0.285 108.485 108.800 -0.050 0.000 2.394 152 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 152 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 152 G C 1.664 176.499 174.900 -0.109 0.000 1.165 152 G CA 0.296 45.352 45.100 -0.074 0.000 0.784 152 G HN 0.215 nan 8.290 nan 0.000 0.535 153 Q N 0.582 120.338 119.800 -0.074 0.000 2.084 153 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 153 Q C 2.294 178.230 176.000 -0.106 0.000 0.978 153 Q CA 1.472 57.233 55.803 -0.070 0.000 0.844 153 Q CB -0.201 28.543 28.738 0.010 0.000 0.898 153 Q HN 0.633 nan 8.270 nan 0.000 0.426 154 E N -0.196 119.962 120.200 -0.070 0.000 2.216 154 E HA -0.132 4.218 4.350 0.000 0.000 0.192 154 E C 2.076 178.608 176.600 -0.114 0.000 0.988 154 E CA 0.278 56.639 56.400 -0.066 0.000 0.834 154 E CB -0.065 29.616 29.700 -0.030 0.000 0.772 154 E HN 0.228 nan 8.360 nan 0.000 0.479 155 R N 1.727 122.147 120.500 -0.135 0.000 2.096 155 R HA -0.124 4.216 4.340 0.000 0.000 0.235 155 R C 1.922 178.077 176.300 -0.243 0.000 1.127 155 R CA 1.342 57.352 56.100 -0.150 0.000 0.968 155 R CB 0.154 30.378 30.300 -0.126 0.000 0.861 155 R HN -0.023 nan 8.270 nan 0.000 0.440 156 K N -0.245 119.911 120.400 -0.408 0.000 2.062 156 K HA -0.056 4.264 4.320 0.000 0.000 0.205 156 K C 2.027 178.220 176.600 -0.679 0.000 1.051 156 K CA 1.392 57.212 56.287 -0.779 0.000 0.941 156 K CB -0.021 31.590 32.500 -1.481 0.000 0.719 156 K HN 0.012 nan 8.250 nan 0.000 0.440 157 V N 2.191 121.873 119.914 -0.387 0.000 2.287 157 V HA -0.267 3.853 4.120 0.000 0.000 0.248 157 V C 2.264 178.295 176.094 -0.105 0.000 1.053 157 V CA 1.666 63.917 62.300 -0.082 0.000 1.027 157 V CB -0.398 31.398 31.823 -0.044 0.000 0.646 157 V HN 0.318 nan 8.190 nan 0.000 0.447 158 L N -0.734 120.419 121.223 -0.116 0.000 2.141 158 L HA -0.228 4.112 4.340 0.000 0.000 0.209 158 L C 2.649 179.481 176.870 -0.064 0.000 1.094 158 L CA 1.563 56.362 54.840 -0.067 0.000 0.763 158 L CB -0.221 41.807 42.059 -0.051 0.000 0.908 158 L HN 0.428 nan 8.230 nan 0.000 0.437 159 Q N -0.954 118.776 119.800 -0.117 0.000 2.084 159 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 159 Q C 2.160 178.099 176.000 -0.102 0.000 0.978 159 Q CA 1.942 57.680 55.803 -0.107 0.000 0.844 159 Q CB 0.084 28.733 28.738 -0.149 0.000 0.898 159 Q HN 0.389 nan 8.270 nan 0.000 0.426 160 V N 0.762 120.588 119.914 -0.147 0.000 2.295 160 V HA -0.286 3.834 4.120 0.000 0.000 0.246 160 V C 2.163 178.196 176.094 -0.102 0.000 1.049 160 V CA 1.689 63.862 62.300 -0.212 0.000 1.024 160 V CB -0.463 31.121 31.823 -0.398 0.000 0.648 160 V HN 0.411 nan 8.190 nan 0.000 0.447 161 I N -0.203 120.337 120.570 -0.049 0.000 2.286 161 I HA -0.248 3.922 4.170 0.000 0.000 0.248 161 I C 2.515 178.669 176.117 0.062 0.000 1.115 161 I CA 1.666 62.987 61.300 0.034 0.000 1.392 161 I CB -0.353 37.696 38.000 0.080 0.000 1.065 161 I HN 0.416 nan 8.210 nan 0.000 0.418 162 E N 0.504 120.725 120.200 0.034 0.000 2.076 162 E HA -0.177 4.173 4.350 0.000 0.000 0.190 162 E C 2.062 178.665 176.600 0.005 0.000 0.979 162 E CA 0.822 57.237 56.400 0.025 0.000 0.807 162 E CB -0.021 29.688 29.700 0.016 0.000 0.761 162 E HN 0.481 nan 8.360 nan 0.000 0.454 163 E N 0.122 120.316 120.200 -0.009 0.000 2.110 163 E HA -0.141 4.209 4.350 0.000 0.000 0.193 163 E C 2.102 178.708 176.600 0.009 0.000 0.988 163 E CA 1.651 58.049 56.400 -0.004 0.000 0.804 163 E CB 0.002 29.696 29.700 -0.011 0.000 0.745 163 E HN 0.295 nan 8.360 nan 0.000 0.458 164 T N -3.093 111.466 114.554 0.009 0.000 3.081 164 T HA 0.166 4.516 4.350 0.000 0.000 0.255 164 T C 1.462 176.175 174.700 0.023 0.000 1.113 164 T CA 0.393 62.507 62.100 0.024 0.000 1.082 164 T CB 0.401 69.288 68.868 0.032 0.000 0.939 164 T HN 0.236 nan 8.240 nan 0.000 0.506 165 G N 1.596 110.407 108.800 0.019 0.000 2.221 165 G HA2 -0.014 3.946 3.960 0.000 0.000 0.265 165 G HA3 -0.014 3.946 3.960 0.000 0.000 0.265 165 G C 0.214 175.126 174.900 0.020 0.000 1.041 165 G CA -0.111 44.995 45.100 0.009 0.000 0.807 165 G HN 1.197 nan 8.290 nan 0.000 0.502 166 A N -0.011 122.842 122.820 0.055 0.000 2.520 166 A HA 0.562 4.882 4.320 0.000 0.000 0.245 166 A C 1.199 178.846 177.584 0.105 0.000 1.072 166 A CA 0.957 53.053 52.037 0.098 0.000 0.761 166 A CB 0.229 19.315 19.000 0.144 0.000 1.004 166 A HN 1.164 nan 8.150 nan 0.000 0.499 167 E N 1.569 121.829 120.200 0.100 0.000 2.498 167 E HA 0.358 4.708 4.350 0.000 0.000 0.203 167 E C -0.325 176.448 176.600 0.289 0.000 1.013 167 E CA -0.272 56.165 56.400 0.061 0.000 0.927 167 E CB 0.215 29.942 29.700 0.044 0.000 1.012 167 E HN 0.414 nan 8.360 nan 0.000 0.482 168 L N 0.976 122.388 121.223 0.315 0.000 2.482 168 L HA 0.449 4.789 4.340 0.000 0.000 0.263 168 L C -1.698 175.264 176.870 0.154 0.000 0.957 168 L CA -1.009 53.990 54.840 0.266 0.000 0.836 168 L CB 2.467 44.577 42.059 0.083 0.000 1.324 168 L HN -0.095 nan 8.230 nan 0.000 0.406 169 V N 5.688 125.623 119.914 0.034 0.000 2.495 169 V HA 0.549 4.669 4.120 0.000 0.000 0.298 169 V C -0.161 175.859 176.094 -0.122 0.000 1.031 169 V CA -0.411 61.837 62.300 -0.087 0.000 0.871 169 V CB 1.711 33.402 31.823 -0.220 0.000 0.988 169 V HN 0.601 nan 8.190 nan 0.000 0.432 170 I N 5.456 125.960 120.570 -0.109 0.000 2.362 170 I HA 0.360 4.530 4.170 0.000 0.000 0.289 170 I C -0.889 175.163 176.117 -0.108 0.000 0.994 170 I CA -0.655 60.578 61.300 -0.111 0.000 1.158 170 I CB 1.816 39.763 38.000 -0.089 0.000 1.315 170 I HN 0.387 nan 8.210 nan 0.000 0.451 171 L N 6.774 127.937 121.223 -0.101 0.000 2.328 171 L HA 0.333 4.673 4.340 0.000 0.000 0.280 171 L C 0.770 177.629 176.870 -0.018 0.000 1.111 171 L CA 0.223 55.035 54.840 -0.046 0.000 0.909 171 L CB 0.850 42.904 42.059 -0.009 0.000 1.277 171 L HN 0.660 nan 8.230 nan 0.000 0.433 172 A N 4.292 127.105 122.820 -0.011 0.000 3.078 172 A HA 0.418 4.738 4.320 0.000 0.000 0.279 172 A C 0.453 178.028 177.584 -0.014 0.000 1.594 172 A CA -0.479 51.538 52.037 -0.034 0.000 1.301 172 A CB -0.544 18.423 19.000 -0.055 0.000 1.162 172 A HN 0.580 nan 8.150 nan 0.000 0.585 173 R N -1.008 119.510 120.500 0.030 0.000 3.332 173 R HA -0.203 4.137 4.340 0.000 0.000 0.263 173 R C -0.497 175.882 176.300 0.132 0.000 1.053 173 R CA 0.669 56.812 56.100 0.072 0.000 0.705 173 R CB -2.809 27.507 30.300 0.027 0.000 1.166 173 R HN 0.755 nan 8.270 nan 0.000 0.427 177 V N 4.302 124.163 119.914 -0.088 0.000 2.572 177 V HA 0.193 4.313 4.120 0.000 0.000 0.291 177 V C 0.456 176.564 176.094 0.022 0.000 1.039 177 V CA -0.052 62.236 62.300 -0.021 0.000 1.055 177 V CB 0.371 32.184 31.823 -0.017 0.000 0.969 177 V HN 0.630 nan 8.190 nan 0.000 0.482 178 L N 4.721 125.974 121.223 0.050 0.000 2.349 178 L HA 0.347 4.687 4.340 0.000 0.000 0.275 178 L C 0.968 177.853 176.870 0.026 0.000 1.115 178 L CA -0.046 54.828 54.840 0.056 0.000 0.820 178 L CB 1.235 43.327 42.059 0.055 0.000 1.135 178 L HN 0.891 nan 8.230 nan 0.000 0.445 179 S N 2.672 118.383 115.700 0.018 0.000 2.589 179 S HA 0.212 4.682 4.470 0.000 0.000 0.265 179 S C -1.859 172.744 174.600 0.006 0.000 1.342 179 S CA -0.980 57.225 58.200 0.008 0.000 1.005 179 S CB 0.863 64.065 63.200 0.003 0.000 0.909 179 S HN 0.445 nan 8.310 nan 0.000 0.555 180 P HA 0.115 nan 4.420 nan 0.000 0.221 180 P C 1.681 178.984 177.300 0.005 0.000 1.150 180 P CA 1.703 64.807 63.100 0.006 0.000 0.800 180 P CB -0.336 31.368 31.700 0.007 0.000 0.787 181 E N 0.118 120.319 120.200 0.002 0.000 2.047 181 E HA -0.159 4.191 4.350 0.000 0.000 0.191 181 E C 1.882 178.480 176.600 -0.004 0.000 0.987 181 E CA 1.238 57.639 56.400 0.002 0.000 0.799 181 E CB -1.624 28.075 29.700 -0.000 0.000 0.752 181 E HN 0.117 nan 8.360 nan 0.000 0.449 182 L N 0.278 121.494 121.223 -0.013 0.000 2.083 182 L HA -0.099 4.241 4.340 0.000 0.000 0.209 182 L C 2.565 179.403 176.870 -0.052 0.000 1.083 182 L CA 1.951 56.771 54.840 -0.033 0.000 0.752 182 L CB -0.650 41.390 42.059 -0.032 0.000 0.899 182 L HN 0.529 nan 8.230 nan 0.000 0.433 183 C N -0.659 118.623 119.300 -0.031 0.000 2.429 183 C HA -0.162 4.298 4.460 0.000 0.000 0.277 183 C C 3.179 178.154 174.990 -0.026 0.000 1.262 183 C CA 1.289 60.288 59.018 -0.032 0.000 1.733 183 C CB -1.557 26.184 27.740 0.001 0.000 2.010 183 C HN 0.666 nan 8.230 nan 0.000 0.483 184 R N 0.742 121.241 120.500 -0.001 0.000 2.092 184 R HA -0.074 4.266 4.340 0.000 0.000 0.231 184 R C 2.023 178.349 176.300 0.042 0.000 1.119 184 R CA 1.916 58.029 56.100 0.022 0.000 0.970 184 R CB -0.900 29.416 30.300 0.027 0.000 0.864 184 R HN 0.577 nan 8.270 nan 0.000 0.440 185 R N 0.452 120.970 120.500 0.030 0.000 2.096 185 R HA 0.106 4.446 4.340 0.000 0.000 0.235 185 R C 1.814 178.160 176.300 0.076 0.000 1.127 185 R CA 1.484 57.633 56.100 0.081 0.000 0.968 185 R CB -0.435 29.893 30.300 0.047 0.000 0.861 185 R HN 0.488 nan 8.270 nan 0.000 0.440 186 L N 0.513 121.618 121.223 -0.196 0.000 2.611 186 L HA 0.154 4.494 4.340 0.000 0.000 0.229 186 L C 0.052 176.605 176.870 -0.529 0.000 1.137 186 L CA -0.369 54.040 54.840 -0.717 0.000 0.901 186 L CB -0.277 41.380 42.059 -0.670 0.000 1.098 186 L HN 0.132 nan 8.230 nan 0.000 0.456 187 D N 1.256 121.609 120.400 -0.077 0.000 2.502 187 D HA 0.165 4.805 4.640 0.000 0.000 0.249 187 D C 1.321 177.698 176.300 0.129 0.000 1.188 187 D CA 1.452 55.468 54.000 0.027 0.000 0.890 187 D CB 0.461 41.306 40.800 0.076 0.000 1.140 187 D HN 0.332 nan 8.370 nan 0.000 0.505 188 G N 3.816 112.607 108.800 -0.015 0.000 2.176 188 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 188 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 188 G C 0.468 175.409 174.900 0.069 0.000 0.979 188 G CA 0.357 45.365 45.100 -0.154 0.000 0.641 188 G HN 0.659 nan 8.290 nan 0.000 0.530 189 W N -1.271 120.007 121.300 -0.036 0.000 1.327 189 W HA 0.765 5.425 4.660 0.000 0.000 0.236 189 W C -0.127 176.405 176.519 0.020 0.000 0.833 189 W CA -0.944 56.426 57.345 0.041 0.000 1.639 189 W CB -0.622 28.866 29.460 0.046 0.000 0.932 189 W HN 1.026 nan 8.180 nan 0.000 0.428 190 A N 2.205 124.956 122.820 -0.115 0.000 2.335 190 A HA 0.742 5.062 4.320 0.000 0.000 0.304 190 A C -1.195 176.366 177.584 -0.038 0.000 1.118 190 A CA -0.535 51.395 52.037 -0.179 0.000 0.757 190 A CB 1.024 19.831 19.000 -0.320 0.000 1.188 190 A HN 0.258 nan 8.150 nan 0.000 0.460 191 I N 2.412 122.909 120.570 -0.121 0.000 2.377 191 I HA 0.314 4.484 4.170 0.000 0.000 0.293 191 I C -0.081 175.898 176.117 -0.230 0.000 0.987 191 I CA -0.573 60.605 61.300 -0.203 0.000 1.185 191 I CB 1.940 39.788 38.000 -0.252 0.000 1.341 191 I HN 0.755 nan 8.210 nan 0.000 0.455 192 N N 5.333 123.816 118.700 -0.361 0.000 2.362 192 N HA 0.689 5.429 4.740 0.000 0.000 0.299 192 N C -1.516 173.791 175.510 -0.339 0.000 1.170 192 N CA -0.514 52.326 53.050 -0.350 0.000 0.825 192 N CB 1.950 40.160 38.487 -0.462 0.000 1.299 192 N HN 0.488 nan 8.380 nan 0.000 0.502 193 I N 1.469 121.953 120.570 -0.143 0.000 2.533 193 I HA 0.470 4.640 4.170 0.000 0.000 0.290 193 I C -1.389 174.766 176.117 0.064 0.000 1.056 193 I CA -0.283 60.971 61.300 -0.077 0.000 1.057 193 I CB 1.271 39.248 38.000 -0.038 0.000 1.240 193 I HN 0.883 nan 8.210 nan 0.000 0.423 194 H N 3.249 122.363 119.070 0.073 0.000 2.985 194 H HA 0.675 5.231 4.556 0.000 0.000 0.360 194 H C -1.083 174.279 175.328 0.056 0.000 1.221 194 H CA -0.942 55.132 56.048 0.044 0.000 1.121 194 H CB 0.671 30.422 29.762 -0.020 0.000 1.854 194 H HN 0.677 nan 8.280 nan 0.000 0.551 195 H N -0.538 118.714 119.070 0.303 0.000 2.679 195 H HA 0.540 5.096 4.556 0.000 0.000 0.369 195 H C -0.312 175.166 175.328 0.250 0.000 1.178 195 H CA -0.362 55.814 56.048 0.212 0.000 1.419 195 H CB 0.871 30.755 29.762 0.202 0.000 1.458 195 H HN 0.529 nan 8.280 nan 0.000 0.605 196 S N 1.726 117.628 115.700 0.336 0.000 2.661 196 S HA 0.213 4.683 4.470 0.000 0.000 0.245 196 S C -0.002 174.719 174.600 0.200 0.000 1.117 196 S CA -0.605 57.741 58.200 0.243 0.000 1.091 196 S CB -0.328 62.947 63.200 0.126 0.000 0.887 196 S HN 0.445 nan 8.310 nan 0.000 0.491 197 L N 1.568 122.941 121.223 0.250 0.000 2.461 197 L HA 0.264 4.604 4.340 0.000 0.000 0.272 197 L C 0.456 177.366 176.870 0.067 0.000 1.197 197 L CA -0.321 54.532 54.840 0.021 0.000 0.836 197 L CB 0.140 42.026 42.059 -0.288 0.000 1.105 197 L HN 0.335 nan 8.230 nan 0.000 0.477 198 L N 2.080 123.307 121.223 0.005 0.000 3.943 198 L HA -0.195 4.146 4.340 0.000 0.000 0.529 198 L C -2.066 174.862 176.870 0.096 0.000 1.173 198 L CA -0.722 54.129 54.840 0.018 0.000 0.737 198 L CB -1.562 40.465 42.059 -0.053 0.000 1.321 198 L HN 0.513 nan 8.230 nan 0.000 0.794 199 P HA 0.115 nan 4.420 nan 0.000 0.260 199 P C 1.050 178.400 177.300 0.083 0.000 1.185 199 P CA 1.487 64.633 63.100 0.078 0.000 0.763 199 P CB 0.776 32.509 31.700 0.054 0.000 0.776 200 G N 2.299 111.151 108.800 0.087 0.000 2.131 200 G HA2 -0.228 3.732 3.960 0.000 0.000 0.201 200 G HA3 -0.228 3.732 3.960 0.000 0.000 0.201 200 G C -0.449 174.533 174.900 0.137 0.000 1.000 200 G CA -0.600 44.546 45.100 0.078 0.000 0.680 200 G HN 0.525 nan 8.290 nan 0.000 0.514 201 F N 1.578 121.530 119.950 0.004 0.000 2.445 201 F HA 0.595 5.122 4.527 0.000 0.000 0.348 201 F C 0.894 176.703 175.800 0.015 0.000 1.125 201 F CA -1.184 56.820 58.000 0.007 0.000 0.983 201 F CB 1.018 40.021 39.000 0.004 0.000 1.198 201 F HN 0.079 nan 8.300 nan 0.000 0.436 202 K N 3.829 123.902 120.400 -0.545 0.000 2.500 202 K HA 0.440 4.760 4.320 0.000 0.000 0.206 202 K C 0.549 176.825 176.600 -0.539 0.000 1.034 202 K CA -0.218 55.829 56.287 -0.399 0.000 1.179 202 K CB 0.321 32.687 32.500 -0.224 0.000 0.884 202 K HN 0.629 nan 8.250 nan 0.000 0.493 203 G N 0.130 108.261 108.800 -1.115 0.000 2.539 203 G HA2 0.337 4.298 3.960 0.000 0.000 0.258 203 G HA3 0.337 4.298 3.960 0.000 0.000 0.258 203 G C 0.707 175.541 174.900 -0.110 0.000 1.202 203 G CA -0.375 44.352 45.100 -0.623 0.000 0.851 203 G HN 0.260 nan 8.290 nan 0.000 0.556 204 A N 0.489 123.313 122.820 0.007 0.000 2.066 204 A HA 0.103 4.423 4.320 0.000 0.000 0.218 204 A C 1.415 179.091 177.584 0.154 0.000 1.157 204 A CA 0.953 53.035 52.037 0.075 0.000 0.670 204 A CB -0.034 19.000 19.000 0.056 0.000 0.804 204 A HN 0.520 nan 8.150 nan 0.000 0.453 205 K N 0.074 120.612 120.400 0.230 0.000 2.602 205 K HA 0.227 4.547 4.320 0.000 0.000 0.201 205 K C -2.314 174.482 176.600 0.328 0.000 1.070 205 K CA -1.620 54.826 56.287 0.265 0.000 1.026 205 K CB 1.341 33.994 32.500 0.254 0.000 1.534 205 K HN 0.171 nan 8.250 nan 0.000 0.560 206 P HA -0.123 nan 4.420 nan 0.000 0.225 206 P C 0.567 177.786 177.300 -0.135 0.000 1.156 206 P CA 0.955 64.144 63.100 0.149 0.000 0.787 206 P CB 0.161 31.885 31.700 0.041 0.000 0.802 207 Y N -1.158 119.158 120.300 0.026 0.000 2.286 207 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 207 Y C 2.998 178.971 175.900 0.121 0.000 1.124 207 Y CA 1.147 59.259 58.100 0.020 0.000 1.178 207 Y CB -1.173 37.284 38.460 -0.006 0.000 1.010 207 Y HN 0.124 nan 8.280 nan 0.000 0.536 208 H N -0.385 118.792 119.070 0.180 0.000 2.353 208 H HA -0.223 4.333 4.556 0.000 0.000 0.300 208 H C 2.068 177.464 175.328 0.113 0.000 1.090 208 H CA 1.430 57.571 56.048 0.156 0.000 1.327 208 H CB 0.337 30.175 29.762 0.127 0.000 1.383 208 H HN 0.277 nan 8.280 nan 0.000 0.508 209 Q N 0.670 120.471 119.800 0.003 0.000 2.084 209 Q HA -0.073 4.268 4.340 0.000 0.000 0.202 209 Q C 2.317 178.176 176.000 -0.234 0.000 0.978 209 Q CA 1.657 57.299 55.803 -0.268 0.000 0.844 209 Q CB -0.320 28.002 28.738 -0.694 0.000 0.898 209 Q HN 0.505 nan 8.270 nan 0.000 0.426 210 A N -0.602 122.133 122.820 -0.143 0.000 1.877 210 A HA -0.209 4.111 4.320 0.000 0.000 0.216 210 A C 2.001 179.579 177.584 -0.011 0.000 1.186 210 A CA 1.545 53.524 52.037 -0.096 0.000 0.620 210 A CB -1.209 17.742 19.000 -0.081 0.000 0.822 210 A HN 0.618 nan 8.150 nan 0.000 0.443 211 Y N 1.678 121.956 120.300 -0.036 0.000 2.114 211 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 211 Y C 2.117 177.976 175.900 -0.069 0.000 1.165 211 Y CA 2.352 60.444 58.100 -0.014 0.000 1.148 211 Y CB -0.340 38.164 38.460 0.073 0.000 0.972 211 Y HN 0.347 nan 8.280 nan 0.000 0.504 212 N N 0.255 118.854 118.700 -0.169 0.000 2.309 212 N HA -0.135 4.605 4.740 0.000 0.000 0.182 212 N C 1.685 177.050 175.510 -0.241 0.000 1.018 212 N CA 1.389 54.278 53.050 -0.268 0.000 0.876 212 N CB -0.319 38.032 38.487 -0.228 0.000 0.972 212 N HN 0.266 nan 8.380 nan 0.000 0.434 213 K N 0.337 120.614 120.400 -0.204 0.000 2.365 213 K HA 0.090 4.410 4.320 0.000 0.000 0.197 213 K C 0.535 177.043 176.600 -0.154 0.000 1.042 213 K CA 0.703 56.889 56.287 -0.169 0.000 0.987 213 K CB -0.172 32.229 32.500 -0.166 0.000 0.779 213 K HN 0.138 nan 8.250 nan 0.000 0.484 214 G N 0.924 109.617 108.800 -0.179 0.000 2.204 214 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 214 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 214 G C 0.049 174.893 174.900 -0.093 0.000 1.062 214 G CA 0.135 45.141 45.100 -0.158 0.000 0.798 214 G HN 0.535 nan 8.290 nan 0.000 0.496 215 V N -3.306 116.563 119.914 -0.075 0.000 3.237 215 V HA 0.751 4.871 4.120 0.000 0.000 0.305 215 V C 0.602 176.670 176.094 -0.042 0.000 1.096 215 V CA -0.521 61.748 62.300 -0.053 0.000 1.130 215 V CB 1.247 33.041 31.823 -0.049 0.000 1.048 215 V HN 0.308 nan 8.190 nan 0.000 0.484 219 G N 0.787 109.629 108.800 0.070 0.000 2.730 219 G HA2 1.128 5.088 3.960 0.000 0.000 0.289 219 G HA3 1.128 5.088 3.960 0.000 0.000 0.289 219 G C -0.664 174.299 174.900 0.106 0.000 1.341 219 G CA -0.412 44.731 45.100 0.071 0.000 0.932 219 G HN 2.268 nan 8.290 nan 0.000 0.481 220 A N -0.571 122.287 122.820 0.063 0.000 2.594 220 A HA 0.847 5.167 4.320 0.000 0.000 0.295 220 A C -0.730 176.825 177.584 -0.047 0.000 1.071 220 A CA -0.529 51.528 52.037 0.033 0.000 0.685 220 A CB 1.743 20.776 19.000 0.056 0.000 1.285 220 A HN 0.876 nan 8.150 nan 0.000 0.405 221 T N 1.289 115.735 114.554 -0.181 0.000 2.841 221 T HA 0.676 5.026 4.350 0.000 0.000 0.285 221 T C -0.250 174.338 174.700 -0.188 0.000 0.991 221 T CA 0.182 62.168 62.100 -0.190 0.000 0.966 221 T CB 1.539 70.257 68.868 -0.250 0.000 0.962 221 T HN 1.464 nan 8.240 nan 0.000 0.438 222 A N 3.594 126.360 122.820 -0.091 0.000 2.276 222 A HA 0.774 5.094 4.320 0.000 0.000 0.316 222 A C -0.425 177.121 177.584 -0.064 0.000 1.229 222 A CA -0.583 51.385 52.037 -0.116 0.000 0.851 222 A CB -0.033 18.896 19.000 -0.118 0.000 1.165 222 A HN 1.075 nan 8.150 nan 0.000 0.513 223 H N -0.602 118.388 119.070 -0.134 0.000 2.946 223 H HA 0.700 5.256 4.556 0.000 0.000 0.365 223 H C -1.603 173.654 175.328 -0.118 0.000 1.197 223 H CA -0.992 54.992 56.048 -0.106 0.000 1.131 223 H CB 0.382 30.146 29.762 0.003 0.000 1.849 223 H HN 0.445 nan 8.280 nan 0.000 0.555 224 Y N 0.673 121.054 120.300 0.135 0.000 2.336 224 Y HA 0.197 4.747 4.550 0.000 0.000 0.331 224 Y C 0.727 176.718 175.900 0.152 0.000 1.211 224 Y CA -0.421 57.722 58.100 0.072 0.000 1.346 224 Y CB 0.550 39.069 38.460 0.097 0.000 1.271 224 Y HN 0.470 nan 8.280 nan 0.000 0.538 225 I N 4.377 125.084 120.570 0.229 0.000 2.441 225 I HA 0.081 4.251 4.170 0.000 0.000 0.287 225 I C -0.132 176.065 176.117 0.133 0.000 1.049 225 I CA -0.118 61.281 61.300 0.164 0.000 1.381 225 I CB 0.612 38.631 38.000 0.032 0.000 1.409 225 I HN 0.788 nan 8.210 nan 0.000 0.523 226 N N 4.026 122.804 118.700 0.131 0.000 3.387 226 N HA 0.194 4.934 4.740 0.000 0.000 0.322 226 N C -0.056 175.490 175.510 0.060 0.000 1.588 226 N CA -0.729 52.369 53.050 0.081 0.000 0.778 226 N CB 0.066 38.605 38.487 0.087 0.000 1.883 226 N HN 0.212 nan 8.380 nan 0.000 0.628 227 N N -0.590 118.135 118.700 0.042 0.000 2.453 227 N HA -0.003 4.737 4.740 0.000 0.000 0.183 227 N C -1.028 174.496 175.510 0.024 0.000 1.041 227 N CA 0.649 53.716 53.050 0.029 0.000 0.900 227 N CB -0.302 38.199 38.487 0.023 0.000 0.961 227 N HN 0.462 nan 8.380 nan 0.000 0.443 228 D N 0.881 121.296 120.400 0.025 0.000 2.316 228 D HA 0.023 4.663 4.640 0.000 0.000 0.245 228 D C 0.054 176.353 176.300 -0.001 0.000 1.171 228 D CA -0.468 53.535 54.000 0.005 0.000 0.856 228 D CB 1.187 41.985 40.800 -0.004 0.000 1.090 228 D HN 0.014 nan 8.370 nan 0.000 0.476 229 L N 3.712 124.927 121.223 -0.013 0.000 2.534 229 L HA -0.037 4.303 4.340 0.000 0.000 0.271 229 L C 0.470 177.300 176.870 -0.067 0.000 1.178 229 L CA 0.556 55.386 54.840 -0.017 0.000 0.907 229 L CB -0.184 41.856 42.059 -0.032 0.000 1.164 229 L HN 0.330 nan 8.230 nan 0.000 0.482 230 D N 2.436 122.824 120.400 -0.020 0.000 3.059 230 D HA -0.244 4.396 4.640 0.000 0.000 0.213 230 D C 0.644 176.669 176.300 -0.458 0.000 1.144 230 D CA 1.549 55.471 54.000 -0.130 0.000 0.975 230 D CB -0.619 39.939 40.800 -0.403 0.000 1.125 230 D HN 0.775 nan 8.370 nan 0.000 0.412 231 E N -0.549 119.435 120.200 -0.360 0.000 2.714 231 E HA 0.348 4.698 4.350 0.000 0.000 0.219 231 E C 0.998 177.490 176.600 -0.179 0.000 0.979 231 E CA 0.436 56.684 56.400 -0.253 0.000 1.092 231 E CB 0.612 30.243 29.700 -0.115 0.000 1.049 231 E HN 0.302 nan 8.360 nan 0.000 0.487 232 G N 1.176 109.873 108.800 -0.170 0.000 2.611 232 G HA2 0.188 4.148 3.960 0.000 0.000 0.273 232 G HA3 0.188 4.148 3.960 0.000 0.000 0.273 232 G C -2.253 172.717 174.900 0.117 0.000 1.305 232 G CA -1.182 43.966 45.100 0.079 0.000 1.010 232 G HN -0.022 nan 8.290 nan 0.000 0.509 233 P HA -0.011 nan 4.420 nan 0.000 0.255 233 P C -0.027 177.391 177.300 0.196 0.000 1.161 233 P CA 0.479 63.708 63.100 0.214 0.000 0.768 233 P CB 0.072 31.965 31.700 0.322 0.000 0.746 234 I N 4.622 125.262 120.570 0.117 0.000 2.587 234 I HA -0.014 4.156 4.170 0.000 0.000 0.284 234 I C 1.777 177.922 176.117 0.048 0.000 1.134 234 I CA 0.354 61.702 61.300 0.080 0.000 1.410 234 I CB 0.329 38.356 38.000 0.044 0.000 1.392 234 I HN 0.386 nan 8.210 nan 0.000 0.545 235 I N 5.391 125.960 120.570 -0.001 0.000 2.729 235 I HA 0.232 4.402 4.170 0.000 0.000 0.256 235 I C 0.943 177.089 176.117 0.049 0.000 1.115 235 I CA 0.367 61.656 61.300 -0.019 0.000 1.446 235 I CB 0.073 37.990 38.000 -0.138 0.000 1.176 235 I HN 0.619 nan 8.210 nan 0.000 0.446 236 A N 0.539 123.384 122.820 0.041 0.000 2.549 236 A HA 0.751 5.071 4.320 0.000 0.000 0.297 236 A C -1.180 176.418 177.584 0.022 0.000 1.061 236 A CA -0.418 51.663 52.037 0.073 0.000 0.690 236 A CB 1.712 20.782 19.000 0.116 0.000 1.287 236 A HN 0.189 nan 8.150 nan 0.000 0.402 237 Q N -0.325 119.491 119.800 0.027 0.000 2.421 237 Q HA 0.720 5.060 4.340 0.000 0.000 0.280 237 Q C -0.297 175.714 176.000 0.018 0.000 1.085 237 Q CA -0.801 55.008 55.803 0.010 0.000 0.807 237 Q CB 2.880 31.623 28.738 0.009 0.000 1.405 237 Q HN 1.244 nan 8.270 nan 0.000 0.419 238 G N -0.195 108.614 108.800 0.014 0.000 2.677 238 G HA2 0.645 4.605 3.960 0.000 0.000 0.291 238 G HA3 0.645 4.605 3.960 0.000 0.000 0.291 238 G C -1.473 173.439 174.900 0.019 0.000 1.435 238 G CA -0.468 44.642 45.100 0.017 0.000 0.826 238 G HN 0.574 nan 8.290 nan 0.000 0.491 239 V N -2.275 117.648 119.914 0.015 0.000 3.078 239 V HA 0.945 5.065 4.120 0.000 0.000 0.311 239 V C -1.039 175.058 176.094 0.005 0.000 1.138 239 V CA -1.206 61.102 62.300 0.013 0.000 1.007 239 V CB 2.000 33.828 31.823 0.007 0.000 1.045 239 V HN 0.853 nan 8.190 nan 0.000 0.432 240 E N 1.176 121.374 120.200 -0.003 0.000 2.222 240 E HA 0.634 4.984 4.350 0.000 0.000 0.267 240 E C -1.024 175.546 176.600 -0.050 0.000 0.884 240 E CA -0.651 55.736 56.400 -0.022 0.000 0.764 240 E CB 2.115 31.802 29.700 -0.021 0.000 1.169 240 E HN 0.784 nan 8.360 nan 0.000 0.413 241 V N 4.825 124.704 119.914 -0.059 0.000 2.585 241 V HA 0.284 4.404 4.120 0.000 0.000 0.296 241 V C 0.326 176.312 176.094 -0.179 0.000 1.035 241 V CA 0.146 62.395 62.300 -0.084 0.000 1.084 241 V CB 0.533 32.324 31.823 -0.053 0.000 0.953 241 V HN 0.565 nan 8.190 nan 0.000 0.483 242 V N 2.099 121.881 119.914 -0.220 0.000 3.158 242 V HA 1.027 5.147 4.120 0.000 0.000 0.311 242 V C -0.997 174.961 176.094 -0.228 0.000 1.181 242 V CA -0.788 61.247 62.300 -0.443 0.000 1.054 242 V CB 2.430 33.959 31.823 -0.489 0.000 1.085 242 V HN 0.880 nan 8.190 nan 0.000 0.446 243 D N -1.652 118.652 120.400 -0.161 0.000 2.752 243 D HA 0.347 4.987 4.640 0.000 0.000 0.313 243 D C 1.063 177.336 176.300 -0.046 0.000 1.225 243 D CA 0.111 54.077 54.000 -0.057 0.000 0.976 243 D CB 0.334 41.060 40.800 -0.123 0.000 1.443 243 D HN 0.842 nan 8.370 nan 0.000 0.515 244 H N -0.722 118.357 119.070 0.015 0.000 2.431 244 H HA -0.161 4.395 4.556 0.000 0.000 0.297 244 H C 1.259 176.529 175.328 -0.098 0.000 1.115 244 H CA 2.010 58.036 56.048 -0.037 0.000 1.277 244 H CB -0.545 29.186 29.762 -0.051 0.000 1.372 244 H HN 0.369 nan 8.280 nan 0.000 0.516 245 S N 0.303 115.714 115.700 -0.480 0.000 2.561 245 S HA -0.091 4.379 4.470 0.000 0.000 0.225 245 S C 0.279 174.618 174.600 -0.434 0.000 0.977 245 S CA -0.206 57.763 58.200 -0.385 0.000 0.926 245 S CB -0.694 62.308 63.200 -0.330 0.000 0.769 245 S HN 0.483 nan 8.310 nan 0.000 0.533 246 H N 1.517 120.414 119.070 -0.288 0.000 2.969 246 H HA 0.397 4.953 4.556 0.000 0.000 0.269 246 H C -0.418 174.804 175.328 -0.178 0.000 1.223 246 H CA -0.399 55.550 56.048 -0.164 0.000 1.400 246 H CB -0.369 29.350 29.762 -0.072 0.000 1.500 246 H HN 0.303 nan 8.280 nan 0.000 0.486 247 Y N 3.544 123.832 120.300 -0.019 0.000 2.279 247 Y HA 0.013 4.563 4.550 0.000 0.000 0.350 247 Y C -0.885 174.877 175.900 -0.231 0.000 1.288 247 Y CA -2.042 55.888 58.100 -0.283 0.000 1.547 247 Y CB -0.223 38.081 38.460 -0.259 0.000 1.381 247 Y HN 0.503 nan 8.280 nan 0.000 0.630 248 P HA -0.221 nan 4.420 nan 0.000 0.215 248 P C 1.209 178.485 177.300 -0.039 0.000 1.163 248 P CA 2.042 65.117 63.100 -0.041 0.000 0.894 248 P CB 0.259 31.933 31.700 -0.043 0.000 0.791 249 E N -0.450 119.712 120.200 -0.062 0.000 2.118 249 E HA -0.188 4.162 4.350 0.000 0.000 0.195 249 E C 1.642 178.197 176.600 -0.074 0.000 0.992 249 E CA 1.168 57.517 56.400 -0.086 0.000 0.804 249 E CB -0.806 28.845 29.700 -0.081 0.000 0.741 249 E HN 0.414 nan 8.360 nan 0.000 0.458 250 D N 0.792 121.186 120.400 -0.009 0.000 2.117 250 D HA -0.110 4.530 4.640 0.000 0.000 0.198 250 D C 2.289 178.636 176.300 0.077 0.000 0.982 250 D CA 0.579 54.605 54.000 0.042 0.000 0.828 250 D CB -0.207 40.625 40.800 0.053 0.000 0.967 250 D HN 0.173 nan 8.370 nan 0.000 0.464 251 L N 0.731 121.995 121.223 0.068 0.000 2.017 251 L HA -0.149 4.191 4.340 0.000 0.000 0.208 251 L C 2.675 179.434 176.870 -0.184 0.000 1.073 251 L CA 0.792 55.666 54.840 0.058 0.000 0.745 251 L CB -0.399 41.776 42.059 0.194 0.000 0.894 251 L HN -0.002 nan 8.230 nan 0.000 0.432 252 I N 0.042 120.340 120.570 -0.453 0.000 2.151 252 I HA -0.350 3.820 4.170 0.000 0.000 0.243 252 I C 2.829 178.663 176.117 -0.472 0.000 1.080 252 I CA 1.391 62.169 61.300 -0.869 0.000 1.339 252 I CB -0.505 37.143 38.000 -0.586 0.000 1.039 252 I HN 0.237 nan 8.210 nan 0.000 0.409 253 A N 0.531 123.200 122.820 -0.252 0.000 1.883 253 A HA -0.214 4.106 4.320 0.000 0.000 0.217 253 A C 2.295 179.801 177.584 -0.130 0.000 1.186 253 A CA 1.589 53.524 52.037 -0.170 0.000 0.624 253 A CB -0.384 18.561 19.000 -0.091 0.000 0.822 253 A HN 0.216 nan 8.150 nan 0.000 0.444 254 K N -0.454 119.904 120.400 -0.071 0.000 2.147 254 K HA -0.088 4.232 4.320 0.000 0.000 0.205 254 K C 2.079 178.662 176.600 -0.029 0.000 1.049 254 K CA 1.139 57.404 56.287 -0.036 0.000 0.936 254 K CB -0.981 31.496 32.500 -0.038 0.000 0.722 254 K HN 0.494 nan 8.250 nan 0.000 0.446 255 G N 1.516 110.290 108.800 -0.042 0.000 2.418 255 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 255 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 255 G C 1.655 176.546 174.900 -0.014 0.000 1.158 255 G CA 0.441 45.578 45.100 0.061 0.000 0.771 255 G HN 0.282 nan 8.290 nan 0.000 0.545 256 R N 0.367 120.749 120.500 -0.197 0.000 2.081 256 R HA -0.061 4.279 4.340 0.000 0.000 0.235 256 R C 2.213 178.451 176.300 -0.103 0.000 1.131 256 R CA 1.375 57.253 56.100 -0.371 0.000 0.960 256 R CB -0.328 29.569 30.300 -0.673 0.000 0.856 256 R HN 0.261 nan 8.270 nan 0.000 0.436 257 D N 0.823 121.185 120.400 -0.064 0.000 2.104 257 D HA -0.178 4.462 4.640 0.000 0.000 0.194 257 D C 1.759 178.075 176.300 0.027 0.000 0.994 257 D CA 1.110 55.107 54.000 -0.006 0.000 0.830 257 D CB -0.177 40.616 40.800 -0.011 0.000 0.959 257 D HN 0.105 nan 8.370 nan 0.000 0.452 258 I N 1.113 121.702 120.570 0.033 0.000 2.500 258 I HA -0.115 4.055 4.170 0.000 0.000 0.252 258 I C 1.871 178.025 176.117 0.061 0.000 1.142 258 I CA 0.946 62.272 61.300 0.043 0.000 1.451 258 I CB -0.184 37.844 38.000 0.046 0.000 1.093 258 I HN -0.059 nan 8.210 nan 0.000 0.430 259 E N -0.402 119.857 120.200 0.099 0.000 2.058 259 E HA -0.274 4.076 4.350 0.000 0.000 0.194 259 E C 2.392 179.054 176.600 0.105 0.000 0.997 259 E CA 1.904 58.381 56.400 0.128 0.000 0.801 259 E CB -0.410 29.433 29.700 0.239 0.000 0.746 259 E HN 0.524 nan 8.360 nan 0.000 0.450 260 C N 0.523 119.903 119.300 0.133 0.000 2.413 260 C HA -0.156 4.304 4.460 0.000 0.000 0.277 260 C C 2.683 177.697 174.990 0.041 0.000 1.228 260 C CA 0.593 59.672 59.018 0.102 0.000 1.731 260 C CB -0.860 26.949 27.740 0.116 0.000 2.042 260 C HN 0.426 nan 8.230 nan 0.000 0.468 261 L N 0.761 122.002 121.223 0.030 0.000 2.046 261 L HA -0.106 4.234 4.340 0.000 0.000 0.208 261 L C 2.497 179.352 176.870 -0.025 0.000 1.077 261 L CA 2.302 57.144 54.840 0.003 0.000 0.747 261 L CB -1.187 40.876 42.059 0.007 0.000 0.896 261 L HN 0.312 nan 8.230 nan 0.000 0.432 262 T N -0.181 114.365 114.554 -0.014 0.000 2.777 262 T HA -0.156 4.195 4.350 0.000 0.000 0.266 262 T C 1.790 176.452 174.700 -0.064 0.000 1.040 262 T CA 1.532 63.613 62.100 -0.033 0.000 1.141 262 T CB -0.396 68.463 68.868 -0.015 0.000 0.868 262 T HN 0.279 nan 8.240 nan 0.000 0.444 263 L N 1.612 122.804 121.223 -0.052 0.000 2.017 263 L HA 0.082 4.422 4.340 0.000 0.000 0.208 263 L C 2.604 179.415 176.870 -0.097 0.000 1.073 263 L CA 1.903 56.698 54.840 -0.075 0.000 0.745 263 L CB -1.155 40.872 42.059 -0.053 0.000 0.894 263 L HN 0.221 nan 8.230 nan 0.000 0.432 264 A N -0.455 122.316 122.820 -0.081 0.000 1.902 264 A HA -0.219 4.101 4.320 0.000 0.000 0.217 264 A C 2.403 179.880 177.584 -0.179 0.000 1.181 264 A CA 1.758 53.737 52.037 -0.097 0.000 0.623 264 A CB -0.539 18.427 19.000 -0.056 0.000 0.818 264 A HN 0.499 nan 8.150 nan 0.000 0.443 265 R N -0.497 119.864 120.500 -0.233 0.000 2.094 265 R HA -0.163 4.177 4.340 0.000 0.000 0.239 265 R C 2.549 178.462 176.300 -0.644 0.000 1.137 265 R CA 1.464 57.275 56.100 -0.482 0.000 0.943 265 R CB -0.608 29.457 30.300 -0.392 0.000 0.850 265 R HN 0.518 nan 8.270 nan 0.000 0.433 266 A N 0.657 123.290 122.820 -0.312 0.000 1.873 266 A HA -0.165 4.155 4.320 0.000 0.000 0.218 266 A C 2.411 179.938 177.584 -0.095 0.000 1.193 266 A CA 1.822 53.778 52.037 -0.136 0.000 0.629 266 A CB -0.807 18.127 19.000 -0.110 0.000 0.826 266 A HN 0.157 nan 8.150 nan 0.000 0.447 267 V N -0.075 119.770 119.914 -0.115 0.000 2.332 267 V HA -0.212 3.908 4.120 0.000 0.000 0.248 267 V C 2.792 178.883 176.094 -0.006 0.000 1.055 267 V CA 2.044 64.312 62.300 -0.055 0.000 1.038 267 V CB -1.455 30.325 31.823 -0.073 0.000 0.651 267 V HN 0.657 nan 8.190 nan 0.000 0.450 268 G N -1.303 107.436 108.800 -0.101 0.000 2.421 268 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 268 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 268 G C 1.387 176.300 174.900 0.022 0.000 1.171 268 G CA 1.071 46.120 45.100 -0.085 0.000 0.775 268 G HN 0.480 nan 8.290 nan 0.000 0.543 269 Y N 0.350 120.665 120.300 0.025 0.000 2.151 269 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 269 Y C 2.531 178.459 175.900 0.046 0.000 1.166 269 Y CA 1.092 59.206 58.100 0.022 0.000 1.163 269 Y CB -1.342 37.125 38.460 0.011 0.000 0.974 269 Y HN 0.511 nan 8.280 nan 0.000 0.511 270 H N 0.176 119.337 119.070 0.152 0.000 2.326 270 H HA -0.108 4.448 4.556 0.000 0.000 0.301 270 H C 2.117 177.498 175.328 0.088 0.000 1.081 270 H CA 2.276 58.399 56.048 0.125 0.000 1.334 270 H CB -0.325 29.515 29.762 0.129 0.000 1.385 270 H HN 0.360 nan 8.280 nan 0.000 0.504 271 I N -1.460 119.240 120.570 0.217 0.000 2.546 271 I HA -0.043 4.127 4.170 0.000 0.000 0.255 271 I C 1.199 177.349 176.117 0.055 0.000 1.163 271 I CA 1.360 62.745 61.300 0.142 0.000 1.457 271 I CB -0.277 37.796 38.000 0.122 0.000 1.092 271 I HN 0.203 nan 8.210 nan 0.000 0.434 272 E N 1.409 121.640 120.200 0.052 0.000 2.511 272 E HA 0.028 4.378 4.350 0.000 0.000 0.196 272 E C -0.125 176.478 176.600 0.006 0.000 1.066 272 E CA -0.171 56.251 56.400 0.037 0.000 0.871 272 E CB 0.096 29.835 29.700 0.065 0.000 0.863 272 E HN 0.313 nan 8.360 nan 0.000 0.520 273 R N -0.225 120.243 120.500 -0.052 0.000 3.418 273 R HA -0.206 4.134 4.340 0.000 0.000 0.274 273 R C 0.269 176.491 176.300 -0.129 0.000 1.108 273 R CA 0.542 56.562 56.100 -0.133 0.000 0.741 273 R CB -2.138 28.113 30.300 -0.082 0.000 1.223 273 R HN 0.328 nan 8.270 nan 0.000 0.434 274 R N -0.729 119.728 120.500 -0.072 0.000 2.307 274 R HA 0.187 4.527 4.340 0.000 0.000 0.200 274 R C 0.561 176.873 176.300 0.020 0.000 0.893 274 R CA 0.342 56.447 56.100 0.009 0.000 1.042 274 R CB 0.855 31.173 30.300 0.030 0.000 1.059 274 R HN -0.071 nan 8.270 nan 0.000 0.530 275 V N 2.035 121.898 119.914 -0.085 0.000 2.394 275 V HA 0.355 4.476 4.120 0.000 0.000 0.282 275 V C -0.676 175.355 176.094 -0.105 0.000 1.031 275 V CA -0.442 61.881 62.300 0.039 0.000 0.881 275 V CB 1.021 32.959 31.823 0.191 0.000 0.982 275 V HN -0.061 nan 8.190 nan 0.000 0.451 276 F N 3.534 123.483 119.950 -0.002 0.000 2.546 276 F HA 0.631 5.158 4.527 0.000 0.000 0.320 276 F C -0.014 175.794 175.800 0.014 0.000 1.076 276 F CA -0.982 57.029 58.000 0.019 0.000 0.928 276 F CB 1.590 40.566 39.000 -0.039 0.000 1.189 276 F HN 0.202 nan 8.300 nan 0.000 0.465 277 L N 2.443 123.830 121.223 0.273 0.000 2.305 277 L HA 0.354 4.694 4.340 0.000 0.000 0.281 277 L C -0.360 176.677 176.870 0.278 0.000 1.085 277 L CA -0.285 54.681 54.840 0.210 0.000 0.813 277 L CB 0.717 42.856 42.059 0.135 0.000 1.157 277 L HN 0.562 nan 8.230 nan 0.000 0.436 278 N N 2.796 121.616 118.700 0.200 0.000 2.609 278 N HA 0.531 5.271 4.740 0.000 0.000 0.268 278 N C -0.007 175.621 175.510 0.198 0.000 1.106 278 N CA 0.519 53.733 53.050 0.274 0.000 0.823 278 N CB 1.209 39.770 38.487 0.123 0.000 1.263 278 N HN 0.832 nan 8.380 nan 0.000 0.533 279 A N 3.446 126.382 122.820 0.192 0.000 5.175 279 A HA -0.360 3.960 4.320 0.000 0.000 0.332 279 A C 0.883 178.538 177.584 0.118 0.000 1.800 279 A CA 1.795 53.913 52.037 0.135 0.000 0.707 279 A CB -1.590 17.482 19.000 0.120 0.000 1.405 279 A HN 0.874 nan 8.150 nan 0.000 0.388 280 N N 1.643 120.404 118.700 0.101 0.000 2.238 280 N HA 0.169 4.909 4.740 0.000 0.000 0.222 280 N C 0.308 175.877 175.510 0.100 0.000 1.133 280 N CA 0.707 53.814 53.050 0.095 0.000 0.854 280 N CB -0.018 38.514 38.487 0.074 0.000 1.041 280 N HN 1.010 nan 8.380 nan 0.000 0.510 281 R N -0.802 119.759 120.500 0.102 0.000 3.018 281 R HA 0.653 4.993 4.340 0.000 0.000 0.243 281 R C -0.772 175.582 176.300 0.090 0.000 1.315 281 R CA -0.731 55.421 56.100 0.086 0.000 1.039 281 R CB 0.104 30.436 30.300 0.054 0.000 1.315 281 R HN 0.011 nan 8.270 nan 0.000 0.492 282 T N -1.725 112.859 114.554 0.050 0.000 2.863 282 T HA 0.545 4.896 4.350 0.000 0.000 0.285 282 T C -0.363 174.271 174.700 -0.111 0.000 1.009 282 T CA -0.792 61.324 62.100 0.027 0.000 0.989 282 T CB 1.790 70.716 68.868 0.097 0.000 1.004 282 T HN 0.279 nan 8.240 nan 0.000 0.455 283 V N 2.563 122.343 119.914 -0.224 0.000 2.472 283 V HA 0.575 4.696 4.120 0.000 0.000 0.290 283 V C -0.286 175.711 176.094 -0.161 0.000 1.037 283 V CA -0.715 61.368 62.300 -0.362 0.000 0.908 283 V CB 1.654 33.012 31.823 -0.775 0.000 0.985 283 V HN 0.868 nan 8.190 nan 0.000 0.454 284 V N 6.551 126.333 119.914 -0.219 0.000 2.357 284 V HA 0.417 4.537 4.120 0.000 0.000 0.281 284 V C -0.019 175.944 176.094 -0.218 0.000 1.015 284 V CA -0.244 61.931 62.300 -0.208 0.000 0.827 284 V CB 1.170 32.739 31.823 -0.423 0.000 1.018 284 V HN 0.638 nan 8.190 nan 0.000 0.432 285 L N 0.000 121.181 121.223 -0.069 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 285 L CB 0.000 42.083 42.059 0.040 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502