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 1gtj_1_1 DATA FIRST_RESID 1 DATA SEQUENCE AAPTAYTPLD VAQAYQFPEG LDGQGQCIAI IELGGGYDET SLAQYFASLG DATA SEQUENCE VSAPQVVSVS VDGATNQPTG DPNGPDGEVE LDIEVAGALA PGAKIAVYFA DATA SEQUENCE PNTDAGFLNA ITTAVHDPTH KPSIVSISWG GPEDSWAPAS IAAMNRAFLD DATA SEQUENCE AAALGVTVLA AAGDSGSTDG EQDGLYHVDF PAASPYVLAC GGTRLVASAG DATA SEQUENCE RIERETVWND GPDGGSTGGG VSRIFPLPSW QERANVPPSA NPGAGSGRGV DATA SEQUENCE PDVAGNADPA TGYEVVIDGE TTVIGGTSAV APLFAALVAR INQKLGKPVG DATA SEQUENCE YLNPTLYQLP PEVFHDITEG NNDIANRARI YQAGPGWDPC TGLGSPIGIR DATA SEQUENCE LLQALLP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 2.425 125.234 122.820 -0.017 0.000 2.450 2 A HA 0.582 4.894 4.320 -0.012 0.000 0.255 2 A C -1.884 175.674 177.584 -0.043 0.000 1.096 2 A CA -0.611 51.409 52.037 -0.028 0.000 0.778 2 A CB -0.702 18.278 19.000 -0.034 0.000 1.031 2 A HN 0.436 nan 8.150 nan 0.000 0.494 3 P HA 0.288 nan 4.420 nan 0.000 0.271 3 P C -0.055 177.179 177.300 -0.109 0.000 1.218 3 P CA 0.191 63.252 63.100 -0.066 0.000 0.780 3 P CB 0.986 32.657 31.700 -0.048 0.000 0.901 4 T N -1.388 113.066 114.554 -0.168 0.000 2.742 4 T HA 0.850 5.193 4.350 -0.012 0.000 0.282 4 T C -0.840 173.659 174.700 -0.335 0.000 1.025 4 T CA -0.818 61.128 62.100 -0.256 0.000 1.020 4 T CB 1.606 70.272 68.868 -0.338 0.000 1.317 4 T HN 0.645 nan 8.240 nan 0.000 0.538 5 A N -0.164 122.383 122.820 -0.456 0.000 2.609 5 A HA 0.782 5.095 4.320 -0.012 0.000 0.291 5 A C -2.153 175.086 177.584 -0.575 0.000 1.096 5 A CA -1.058 50.715 52.037 -0.440 0.000 0.684 5 A CB 0.955 19.833 19.000 -0.204 0.000 1.282 5 A HN 0.843 nan 8.150 nan 0.000 0.412 6 Y N -0.419 119.755 120.300 -0.209 0.000 2.576 6 Y HA 0.630 5.174 4.550 -0.011 0.000 0.346 6 Y C 1.008 176.836 175.900 -0.120 0.000 1.018 6 Y CA -0.211 57.771 58.100 -0.195 0.000 1.050 6 Y CB 2.212 40.493 38.460 -0.297 0.000 1.280 6 Y HN 0.837 nan 8.280 nan 0.000 0.474 7 T N -2.168 112.452 114.554 0.110 0.000 2.874 7 T HA 0.268 4.610 4.350 -0.012 0.000 0.281 7 T C -2.250 172.520 174.700 0.117 0.000 0.994 7 T CA -2.038 60.129 62.100 0.113 0.000 1.015 7 T CB 1.513 70.403 68.868 0.037 0.000 1.028 7 T HN 0.300 nan 8.240 nan 0.000 0.523 8 P HA -0.028 nan 4.420 nan 0.000 0.218 8 P C 1.430 178.719 177.300 -0.018 0.000 1.148 8 P CA 0.563 63.766 63.100 0.171 0.000 0.822 8 P CB -0.115 31.710 31.700 0.208 0.000 0.784 9 L N -0.393 120.813 121.223 -0.029 0.000 2.131 9 L HA -0.160 4.172 4.340 -0.012 0.000 0.210 9 L C 1.876 178.654 176.870 -0.153 0.000 1.092 9 L CA 1.801 56.584 54.840 -0.095 0.000 0.759 9 L CB -1.452 40.573 42.059 -0.057 0.000 0.903 9 L HN 0.016 nan 8.230 nan 0.000 0.435 10 D N -0.749 119.572 120.400 -0.131 0.000 2.117 10 D HA -0.105 4.527 4.640 -0.012 0.000 0.198 10 D C 2.336 178.407 176.300 -0.382 0.000 0.982 10 D CA 1.155 55.044 54.000 -0.185 0.000 0.828 10 D CB 0.047 40.811 40.800 -0.060 0.000 0.967 10 D HN 0.192 nan 8.370 nan 0.000 0.464 11 V N 1.725 121.369 119.914 -0.451 0.000 2.379 11 V HA -0.171 3.941 4.120 -0.012 0.000 0.245 11 V C 2.615 178.339 176.094 -0.616 0.000 1.044 11 V CA 1.568 63.480 62.300 -0.648 0.000 1.036 11 V CB -0.710 30.832 31.823 -0.469 0.000 0.664 11 V HN 0.143 nan 8.190 nan 0.000 0.453 12 A N -0.069 122.402 122.820 -0.583 0.000 1.908 12 A HA -0.315 3.997 4.320 -0.012 0.000 0.218 12 A C 2.196 179.489 177.584 -0.484 0.000 1.181 12 A CA 2.281 53.718 52.037 -1.000 0.000 0.627 12 A CB -0.542 17.843 19.000 -1.024 0.000 0.818 12 A HN 0.554 nan 8.150 nan 0.000 0.445 13 Q N -0.009 119.602 119.800 -0.316 0.000 2.084 13 Q HA -0.017 4.316 4.340 -0.012 0.000 0.202 13 Q C 1.983 177.889 176.000 -0.158 0.000 0.978 13 Q CA 2.216 57.917 55.803 -0.169 0.000 0.844 13 Q CB -0.639 28.013 28.738 -0.143 0.000 0.898 13 Q HN 0.536 nan 8.270 nan 0.000 0.426 14 A N -0.615 122.027 122.820 -0.296 0.000 1.933 14 A HA -0.151 4.162 4.320 -0.012 0.000 0.218 14 A C 1.541 179.044 177.584 -0.135 0.000 1.175 14 A CA 1.356 53.204 52.037 -0.314 0.000 0.628 14 A CB -0.876 17.774 19.000 -0.583 0.000 0.814 14 A HN 0.625 nan 8.150 nan 0.000 0.444 15 Y N -0.454 119.833 120.300 -0.021 0.000 2.462 15 Y HA 0.114 4.658 4.550 -0.009 0.000 0.293 15 Y C 0.239 176.253 175.900 0.189 0.000 1.195 15 Y CA -0.104 58.071 58.100 0.125 0.000 1.276 15 Y CB -0.208 38.452 38.460 0.334 0.000 1.082 15 Y HN 0.429 nan 8.280 nan 0.000 0.514 16 Q N 0.078 120.019 119.800 0.235 0.000 2.439 16 Q HA -0.235 4.098 4.340 -0.012 0.000 0.325 16 Q C -0.839 175.335 176.000 0.288 0.000 1.372 16 Q CA 0.021 55.934 55.803 0.182 0.000 0.909 16 Q CB -1.681 27.116 28.738 0.100 0.000 1.167 16 Q HN 0.312 nan 8.270 nan 0.000 0.418 17 F N 1.744 121.725 119.950 0.052 0.000 2.553 17 F HA 0.106 4.627 4.527 -0.010 0.000 0.356 17 F C -1.170 174.637 175.800 0.011 0.000 1.142 17 F CA -1.878 56.148 58.000 0.043 0.000 1.322 17 F CB -0.068 38.970 39.000 0.064 0.000 1.126 17 F HN 0.109 nan 8.300 nan 0.000 0.599 18 P HA 0.022 nan 4.420 nan 0.000 0.267 18 P C -0.565 176.779 177.300 0.075 0.000 1.209 18 P CA 0.015 63.148 63.100 0.056 0.000 0.763 18 P CB 0.537 32.231 31.700 -0.010 0.000 0.816 19 E N 1.336 121.568 120.200 0.053 0.000 2.374 19 E HA 0.309 4.652 4.350 -0.012 0.000 0.260 19 E C 1.147 177.763 176.600 0.028 0.000 1.101 19 E CA -0.005 56.421 56.400 0.043 0.000 0.907 19 E CB 0.081 29.797 29.700 0.028 0.000 1.014 19 E HN 0.737 nan 8.360 nan 0.000 0.427 20 G N 1.234 110.048 108.800 0.024 0.000 2.155 20 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.257 20 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.257 20 G C -0.091 174.817 174.900 0.013 0.000 0.983 20 G CA 0.222 45.331 45.100 0.014 0.000 0.676 20 G HN 0.293 nan 8.290 nan 0.000 0.528 21 L N 0.305 121.542 121.223 0.023 0.000 2.386 21 L HA 0.605 4.938 4.340 -0.012 0.000 0.271 21 L C 0.085 176.973 176.870 0.031 0.000 0.993 21 L CA -0.446 54.406 54.840 0.019 0.000 0.819 21 L CB 1.990 44.056 42.059 0.013 0.000 1.294 21 L HN 0.194 nan 8.230 nan 0.000 0.414 22 D N 0.228 120.640 120.400 0.020 0.000 2.539 22 D HA 0.186 4.819 4.640 -0.012 0.000 0.232 22 D C 0.990 177.298 176.300 0.013 0.000 1.256 22 D CA 0.411 54.423 54.000 0.020 0.000 0.810 22 D CB 1.088 41.889 40.800 0.003 0.000 1.090 22 D HN 0.683 nan 8.370 nan 0.000 0.519 23 G N 0.705 109.511 108.800 0.011 0.000 2.157 23 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.239 23 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.239 23 G C 0.154 175.054 174.900 0.001 0.000 0.982 23 G CA 0.136 45.240 45.100 0.007 0.000 0.650 23 G HN 0.573 nan 8.290 nan 0.000 0.527 24 Q N 0.190 119.988 119.800 -0.002 0.000 2.304 24 Q HA 0.416 4.749 4.340 -0.012 0.000 0.301 24 Q C 1.633 177.634 176.000 0.001 0.000 1.063 24 Q CA 2.229 58.030 55.803 -0.003 0.000 0.947 24 Q CB 0.199 28.934 28.738 -0.004 0.000 1.201 24 Q HN 1.856 nan 8.270 nan 0.000 0.389 25 G N 2.534 111.336 108.800 0.004 0.000 2.199 25 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.254 25 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.254 25 G C -0.238 174.669 174.900 0.013 0.000 0.982 25 G CA 0.300 45.405 45.100 0.008 0.000 0.632 25 G HN 0.589 nan 8.290 nan 0.000 0.529 26 Q N -0.484 119.324 119.800 0.014 0.000 2.257 26 Q HA 0.634 4.966 4.340 -0.012 0.000 0.262 26 Q C -0.250 175.768 176.000 0.030 0.000 0.997 26 Q CA -0.441 55.373 55.803 0.020 0.000 0.873 26 Q CB 2.112 30.859 28.738 0.014 0.000 1.312 26 Q HN 0.584 nan 8.270 nan 0.000 0.450 27 C N 3.036 122.363 119.300 0.044 0.000 2.369 27 C HA 0.662 5.115 4.460 -0.012 0.000 0.322 27 C C -0.526 174.502 174.990 0.063 0.000 1.258 27 C CA -0.541 58.515 59.018 0.063 0.000 1.487 27 C CB -0.442 27.359 27.740 0.101 0.000 2.165 27 C HN 0.763 nan 8.230 nan 0.000 0.483 28 I N 5.806 126.411 120.570 0.057 0.000 2.336 28 I HA 0.495 4.657 4.170 -0.012 0.000 0.292 28 I C 0.707 176.877 176.117 0.088 0.000 0.991 28 I CA -0.023 61.312 61.300 0.059 0.000 1.227 28 I CB 1.502 39.529 38.000 0.046 0.000 1.366 28 I HN 0.838 nan 8.210 nan 0.000 0.466 29 A N 8.084 130.969 122.820 0.108 0.000 2.301 29 A HA 0.794 5.107 4.320 -0.012 0.000 0.312 29 A C -0.471 177.193 177.584 0.133 0.000 1.182 29 A CA -0.392 51.760 52.037 0.192 0.000 0.826 29 A CB 0.454 19.514 19.000 0.100 0.000 1.134 29 A HN 0.685 nan 8.150 nan 0.000 0.501 30 I N 3.573 124.244 120.570 0.168 0.000 2.436 30 I HA 0.280 4.443 4.170 -0.012 0.000 0.289 30 I C -0.755 175.424 176.117 0.104 0.000 1.010 30 I CA -0.669 60.692 61.300 0.101 0.000 1.098 30 I CB 1.657 39.684 38.000 0.046 0.000 1.266 30 I HN 0.404 nan 8.210 nan 0.000 0.434 31 I N 5.707 126.335 120.570 0.098 0.000 2.365 31 I HA 0.348 4.511 4.170 -0.012 0.000 0.291 31 I C 0.123 176.207 176.117 -0.054 0.000 1.004 31 I CA -0.272 61.053 61.300 0.041 0.000 1.311 31 I CB 0.900 38.969 38.000 0.114 0.000 1.401 31 I HN 0.532 nan 8.210 nan 0.000 0.491 32 E N 6.689 126.729 120.200 -0.267 0.000 2.275 32 E HA 0.355 4.698 4.350 -0.012 0.000 0.270 32 E C -0.133 176.111 176.600 -0.594 0.000 0.882 32 E CA -0.479 55.712 56.400 -0.348 0.000 0.758 32 E CB 2.664 32.178 29.700 -0.310 0.000 1.195 32 E HN 0.452 nan 8.360 nan 0.000 0.419 33 L N 0.600 121.059 121.223 -1.273 0.000 2.728 33 L HA 0.440 4.773 4.340 -0.012 0.000 0.238 33 L C 0.789 177.324 176.870 -0.559 0.000 1.143 33 L CA -0.124 54.106 54.840 -1.017 0.000 0.937 33 L CB 0.530 41.728 42.059 -1.436 0.000 1.225 33 L HN 0.536 nan 8.230 nan 0.000 0.507 34 G N -1.633 107.050 108.800 -0.195 0.000 2.506 34 G HA2 0.482 4.435 3.960 -0.012 0.000 0.292 34 G HA3 0.482 4.435 3.960 -0.012 0.000 0.292 34 G C -0.273 174.826 174.900 0.332 0.000 1.425 34 G CA -0.059 45.126 45.100 0.142 0.000 0.788 34 G HN 0.166 nan 8.290 nan 0.000 0.490 35 G N -1.193 107.741 108.800 0.223 0.000 2.601 35 G HA2 0.497 4.450 3.960 -0.012 0.000 0.261 35 G HA3 0.497 4.450 3.960 -0.012 0.000 0.261 35 G C 0.660 175.662 174.900 0.171 0.000 1.289 35 G CA 0.973 46.188 45.100 0.191 0.000 0.920 35 G HN 2.585 nan 8.290 nan 0.000 0.571 36 G N -2.716 106.188 108.800 0.173 0.000 2.489 36 G HA2 0.857 4.810 3.960 -0.012 0.000 0.305 36 G HA3 0.857 4.810 3.960 -0.012 0.000 0.305 36 G C -1.086 173.930 174.900 0.194 0.000 1.311 36 G CA 0.277 45.436 45.100 0.099 0.000 0.813 36 G HN 2.158 nan 8.290 nan 0.000 0.480 37 Y N -0.359 120.016 120.300 0.125 0.000 2.576 37 Y HA 0.787 5.329 4.550 -0.012 0.000 0.346 37 Y C -0.890 175.034 175.900 0.041 0.000 1.018 37 Y CA -1.491 56.661 58.100 0.087 0.000 1.050 37 Y CB 1.956 40.488 38.460 0.120 0.000 1.280 37 Y HN 0.615 nan 8.280 nan 0.000 0.474 38 D N 0.888 121.411 120.400 0.204 0.000 2.362 38 D HA 0.197 4.830 4.640 -0.012 0.000 0.247 38 D C -0.412 176.006 176.300 0.197 0.000 1.050 38 D CA -0.630 53.438 54.000 0.113 0.000 0.839 38 D CB 2.316 43.144 40.800 0.046 0.000 1.283 38 D HN 0.684 nan 8.370 nan 0.000 0.477 39 E N 1.010 121.314 120.200 0.173 0.000 2.204 39 E HA -0.113 4.230 4.350 -0.012 0.000 0.195 39 E C 1.698 178.363 176.600 0.108 0.000 0.990 39 E CA 1.403 57.904 56.400 0.168 0.000 0.821 39 E CB -0.215 29.568 29.700 0.139 0.000 0.750 39 E HN 0.560 nan 8.360 nan 0.000 0.477 40 T N -0.036 114.564 114.554 0.075 0.000 2.674 40 T HA -0.134 4.209 4.350 -0.012 0.000 0.265 40 T C 2.018 176.742 174.700 0.041 0.000 1.039 40 T CA 1.545 63.676 62.100 0.052 0.000 1.150 40 T CB -0.344 68.545 68.868 0.035 0.000 0.864 40 T HN 0.109 nan 8.240 nan 0.000 0.427 41 S N 1.419 117.137 115.700 0.030 0.000 2.359 41 S HA -0.006 4.457 4.470 -0.012 0.000 0.224 41 S C 2.085 176.662 174.600 -0.039 0.000 1.035 41 S CA 0.972 59.170 58.200 -0.003 0.000 1.018 41 S CB -0.548 62.639 63.200 -0.023 0.000 0.876 41 S HN 0.348 nan 8.310 nan 0.000 0.448 42 L N 1.086 122.285 121.223 -0.040 0.000 2.046 42 L HA -0.149 4.183 4.340 -0.012 0.000 0.208 42 L C 2.849 179.675 176.870 -0.073 0.000 1.077 42 L CA 1.266 56.016 54.840 -0.150 0.000 0.747 42 L CB -0.880 41.186 42.059 0.012 0.000 0.896 42 L HN 0.327 nan 8.230 nan 0.000 0.432 43 A N -0.130 122.734 122.820 0.074 0.000 1.858 43 A HA -0.300 4.013 4.320 -0.012 0.000 0.216 43 A C 2.299 179.932 177.584 0.081 0.000 1.190 43 A CA 1.985 54.096 52.037 0.124 0.000 0.617 43 A CB -0.728 18.333 19.000 0.102 0.000 0.827 43 A HN 0.512 nan 8.150 nan 0.000 0.443 44 Q N -1.917 117.911 119.800 0.048 0.000 2.061 44 Q HA -0.262 4.071 4.340 -0.012 0.000 0.204 44 Q C 1.977 177.996 176.000 0.032 0.000 0.984 44 Q CA 2.216 58.043 55.803 0.040 0.000 0.846 44 Q CB -0.377 28.384 28.738 0.038 0.000 0.902 44 Q HN 0.763 nan 8.270 nan 0.000 0.421 45 Y N -0.173 120.031 120.300 -0.160 0.000 2.114 45 Y HA -0.260 4.282 4.550 -0.012 0.000 0.284 45 Y C 1.754 177.556 175.900 -0.164 0.000 1.143 45 Y CA 1.915 59.877 58.100 -0.231 0.000 1.135 45 Y CB -0.255 37.952 38.460 -0.422 0.000 0.980 45 Y HN 0.149 nan 8.280 nan 0.000 0.499 46 F N -0.068 119.917 119.950 0.060 0.000 2.171 46 F HA -0.184 4.336 4.527 -0.012 0.000 0.300 46 F C 2.554 178.306 175.800 -0.079 0.000 1.090 46 F CA 1.021 58.999 58.000 -0.036 0.000 1.293 46 F CB -1.448 37.575 39.000 0.039 0.000 1.013 46 F HN 0.149 nan 8.300 nan 0.000 0.486 47 A N 0.031 122.920 122.820 0.116 0.000 1.902 47 A HA -0.195 4.117 4.320 -0.012 0.000 0.217 47 A C 2.415 179.989 177.584 -0.017 0.000 1.181 47 A CA 2.063 54.130 52.037 0.050 0.000 0.623 47 A CB -1.233 17.795 19.000 0.047 0.000 0.818 47 A HN 0.410 nan 8.150 nan 0.000 0.443 48 S N -0.083 115.574 115.700 -0.073 0.000 2.399 48 S HA -0.066 4.397 4.470 -0.012 0.000 0.231 48 S C 1.572 176.090 174.600 -0.136 0.000 1.022 48 S CA 1.519 59.653 58.200 -0.110 0.000 0.983 48 S CB -0.569 62.543 63.200 -0.148 0.000 0.803 48 S HN 0.443 nan 8.310 nan 0.000 0.480 49 L N 0.855 121.971 121.223 -0.178 0.000 2.592 49 L HA 0.343 4.675 4.340 -0.012 0.000 0.227 49 L C 1.784 178.619 176.870 -0.057 0.000 1.127 49 L CA 0.289 55.045 54.840 -0.140 0.000 0.884 49 L CB -0.566 41.382 42.059 -0.185 0.000 1.065 49 L HN 0.590 nan 8.230 nan 0.000 0.457 50 G N 1.141 109.922 108.800 -0.031 0.000 2.143 50 G HA2 -0.250 3.702 3.960 -0.012 0.000 0.248 50 G HA3 -0.250 3.702 3.960 -0.012 0.000 0.248 50 G C 0.185 175.085 174.900 -0.000 0.000 0.991 50 G CA 0.324 45.416 45.100 -0.012 0.000 0.689 50 G HN 0.296 nan 8.290 nan 0.000 0.522 51 V N -1.376 118.548 119.914 0.017 0.000 2.667 51 V HA 0.912 5.025 4.120 -0.012 0.000 0.308 51 V C 0.528 176.617 176.094 -0.009 0.000 1.048 51 V CA -0.114 62.186 62.300 0.000 0.000 0.928 51 V CB 1.788 33.608 31.823 -0.005 0.000 1.004 51 V HN 1.262 nan 8.190 nan 0.000 0.444 52 S N 3.571 119.244 115.700 -0.044 0.000 2.533 52 S HA 0.625 5.088 4.470 -0.012 0.000 0.282 52 S C 0.445 174.958 174.600 -0.145 0.000 1.304 52 S CA -0.021 58.148 58.200 -0.053 0.000 1.063 52 S CB 0.711 63.884 63.200 -0.045 0.000 0.881 52 S HN 2.006 nan 8.310 nan 0.000 0.493 53 A N 5.071 127.823 122.820 -0.114 0.000 2.492 53 A HA 0.476 4.789 4.320 -0.012 0.000 0.254 53 A C -1.368 176.048 177.584 -0.280 0.000 1.091 53 A CA -1.258 50.617 52.037 -0.271 0.000 0.768 53 A CB -0.621 18.415 19.000 0.060 0.000 1.028 53 A HN 0.764 nan 8.150 nan 0.000 0.498 54 P HA 0.105 nan 4.420 nan 0.000 0.272 54 P C -0.694 176.533 177.300 -0.121 0.000 1.230 54 P CA -0.182 62.771 63.100 -0.246 0.000 0.788 54 P CB 0.508 32.042 31.700 -0.277 0.000 0.949 55 Q N 0.076 119.841 119.800 -0.060 0.000 2.304 55 Q HA 0.354 4.686 4.340 -0.012 0.000 0.260 55 Q C -0.559 175.431 176.000 -0.017 0.000 0.965 55 Q CA -0.311 55.485 55.803 -0.012 0.000 0.898 55 Q CB 0.808 29.552 28.738 0.010 0.000 1.196 55 Q HN 0.205 nan 8.270 nan 0.000 0.402 56 V N 3.526 123.439 119.914 -0.001 0.000 2.531 56 V HA 0.523 4.636 4.120 -0.012 0.000 0.301 56 V C -0.340 175.771 176.094 0.028 0.000 1.034 56 V CA -0.771 61.504 62.300 -0.043 0.000 0.865 56 V CB 1.694 33.427 31.823 -0.151 0.000 0.995 56 V HN 0.610 nan 8.190 nan 0.000 0.424 57 V N 1.614 121.533 119.914 0.008 0.000 2.962 57 V HA 0.834 4.947 4.120 -0.012 0.000 0.313 57 V C -0.249 175.873 176.094 0.046 0.000 1.099 57 V CA -0.461 61.873 62.300 0.056 0.000 0.971 57 V CB 2.194 34.021 31.823 0.007 0.000 1.028 57 V HN 0.684 nan 8.190 nan 0.000 0.430 58 S N 1.723 117.506 115.700 0.137 0.000 2.565 58 S HA 0.840 5.303 4.470 -0.012 0.000 0.290 58 S C -0.504 174.084 174.600 -0.020 0.000 1.150 58 S CA -0.581 57.721 58.200 0.170 0.000 1.058 58 S CB 1.689 65.072 63.200 0.305 0.000 1.032 58 S HN 0.847 nan 8.310 nan 0.000 0.510 59 V N 2.003 121.857 119.914 -0.100 0.000 2.531 59 V HA 0.470 4.583 4.120 -0.012 0.000 0.301 59 V C -0.102 176.024 176.094 0.052 0.000 1.034 59 V CA -0.698 61.513 62.300 -0.149 0.000 0.865 59 V CB 1.986 33.466 31.823 -0.572 0.000 0.995 59 V HN 0.847 nan 8.190 nan 0.000 0.424 60 S N 4.252 120.005 115.700 0.088 0.000 2.452 60 S HA 0.625 5.088 4.470 -0.012 0.000 0.284 60 S C -0.627 174.051 174.600 0.130 0.000 1.171 60 S CA -0.388 57.883 58.200 0.118 0.000 1.064 60 S CB 0.807 64.049 63.200 0.068 0.000 0.967 60 S HN 0.507 nan 8.310 nan 0.000 0.484 61 V N 5.323 125.328 119.914 0.150 0.000 2.448 61 V HA 0.369 4.482 4.120 -0.012 0.000 0.295 61 V C -0.397 175.755 176.094 0.098 0.000 1.025 61 V CA -0.691 61.692 62.300 0.138 0.000 0.859 61 V CB 1.406 33.329 31.823 0.166 0.000 0.988 61 V HN 1.001 nan 8.190 nan 0.000 0.431 62 D N 4.186 124.632 120.400 0.078 0.000 2.708 62 D HA -0.193 4.440 4.640 -0.012 0.000 0.236 62 D C 1.346 177.672 176.300 0.045 0.000 1.146 62 D CA 1.836 55.870 54.000 0.056 0.000 0.662 62 D CB -1.200 39.633 40.800 0.056 0.000 1.059 62 D HN 1.406 nan 8.370 nan 0.000 0.428 63 G N -1.599 107.227 108.800 0.043 0.000 2.234 63 G HA2 -0.184 3.769 3.960 -0.012 0.000 0.260 63 G HA3 -0.184 3.769 3.960 -0.012 0.000 0.260 63 G C 0.588 175.500 174.900 0.020 0.000 0.987 63 G CA 0.693 45.809 45.100 0.026 0.000 0.625 63 G HN 1.306 nan 8.290 nan 0.000 0.532 64 A N 0.210 123.055 122.820 0.040 0.000 2.386 64 A HA 0.783 5.095 4.320 -0.012 0.000 0.248 64 A C 0.790 178.388 177.584 0.024 0.000 1.082 64 A CA 1.498 53.556 52.037 0.036 0.000 0.789 64 A CB 0.471 19.519 19.000 0.081 0.000 1.025 64 A HN 1.920 nan 8.150 nan 0.000 0.490 65 T N -1.058 113.438 114.554 -0.098 0.000 2.778 65 T HA 0.455 4.798 4.350 -0.012 0.000 0.293 65 T C -0.434 173.793 174.700 -0.789 0.000 1.144 65 T CA -0.896 61.049 62.100 -0.258 0.000 1.010 65 T CB 0.884 69.630 68.868 -0.204 0.000 1.325 65 T HN 0.551 nan 8.240 nan 0.000 0.515 66 N N 1.865 119.957 118.700 -1.013 0.000 2.406 66 N HA 0.173 4.905 4.740 -0.012 0.000 0.265 66 N C -0.911 174.159 175.510 -0.734 0.000 1.203 66 N CA 0.075 52.265 53.050 -1.433 0.000 0.945 66 N CB -0.210 37.725 38.487 -0.920 0.000 1.165 66 N HN 0.467 nan 8.380 nan 0.000 0.485 67 Q N 4.439 123.882 119.800 -0.594 0.000 3.021 67 Q HA 0.316 4.648 4.340 -0.012 0.000 0.234 67 Q C -2.571 173.321 176.000 -0.180 0.000 0.930 67 Q CA -1.527 54.093 55.803 -0.304 0.000 0.714 67 Q CB 1.704 30.308 28.738 -0.223 0.000 1.325 67 Q HN 0.577 nan 8.270 nan 0.000 0.473 68 P HA -0.008 nan 4.420 nan 0.000 0.268 68 P C 0.880 178.157 177.300 -0.039 0.000 1.205 68 P CA 0.239 63.304 63.100 -0.058 0.000 0.771 68 P CB 0.823 32.493 31.700 -0.050 0.000 0.858 69 T N -1.690 112.861 114.554 -0.006 0.000 3.057 69 T HA 0.211 4.554 4.350 -0.012 0.000 0.254 69 T C 1.393 176.091 174.700 -0.004 0.000 1.094 69 T CA 0.821 62.919 62.100 -0.004 0.000 1.088 69 T CB -0.711 68.165 68.868 0.014 0.000 0.934 69 T HN 0.639 nan 8.240 nan 0.000 0.497 70 G N 1.256 110.055 108.800 -0.002 0.000 2.195 70 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.246 70 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.246 70 G C -0.191 174.711 174.900 0.002 0.000 0.984 70 G CA 0.089 45.188 45.100 -0.002 0.000 0.633 70 G HN 0.743 nan 8.290 nan 0.000 0.525 71 D N 1.191 121.595 120.400 0.007 0.000 2.347 71 D HA 0.454 5.086 4.640 -0.012 0.000 0.235 71 D C -0.186 176.118 176.300 0.006 0.000 1.149 71 D CA -1.970 52.034 54.000 0.007 0.000 0.850 71 D CB 1.566 42.372 40.800 0.010 0.000 1.061 71 D HN 0.154 nan 8.370 nan 0.000 0.487 72 P HA -0.094 nan 4.420 nan 0.000 0.225 72 P C 0.321 177.617 177.300 -0.008 0.000 1.148 72 P CA 0.628 63.725 63.100 -0.006 0.000 0.779 72 P CB 0.494 32.188 31.700 -0.010 0.000 0.780 73 N N -0.397 118.302 118.700 -0.003 0.000 2.270 73 N HA 0.082 4.815 4.740 -0.012 0.000 0.198 73 N C 1.216 176.726 175.510 0.000 0.000 1.117 73 N CA 0.267 53.315 53.050 -0.004 0.000 0.845 73 N CB 0.533 39.020 38.487 -0.000 0.000 0.980 73 N HN 0.182 nan 8.380 nan 0.000 0.486 74 G N 1.401 110.206 108.800 0.009 0.000 2.702 74 G HA2 0.208 4.160 3.960 -0.012 0.000 0.254 74 G HA3 0.208 4.160 3.960 -0.012 0.000 0.254 74 G C -1.445 173.471 174.900 0.027 0.000 1.380 74 G CA -0.621 44.492 45.100 0.022 0.000 1.042 74 G HN -0.103 nan 8.290 nan 0.000 0.557 75 P HA -0.069 nan 4.420 nan 0.000 0.221 75 P C 0.472 177.846 177.300 0.123 0.000 1.145 75 P CA 1.024 64.192 63.100 0.114 0.000 0.795 75 P CB 0.195 32.052 31.700 0.262 0.000 0.775 76 D N 0.323 120.781 120.400 0.097 0.000 2.221 76 D HA -0.101 4.531 4.640 -0.012 0.000 0.204 76 D C 2.332 178.664 176.300 0.054 0.000 0.982 76 D CA 1.528 55.586 54.000 0.096 0.000 0.857 76 D CB -1.024 39.812 40.800 0.060 0.000 0.934 76 D HN 0.224 nan 8.370 nan 0.000 0.475 77 G N 0.619 109.426 108.800 0.012 0.000 2.418 77 G HA2 -0.301 3.651 3.960 -0.012 0.000 0.217 77 G HA3 -0.301 3.651 3.960 -0.012 0.000 0.217 77 G C 1.643 176.510 174.900 -0.055 0.000 1.158 77 G CA 0.886 45.966 45.100 -0.033 0.000 0.771 77 G HN 0.253 nan 8.290 nan 0.000 0.545 78 E N 0.244 120.406 120.200 -0.063 0.000 2.047 78 E HA -0.081 4.261 4.350 -0.012 0.000 0.191 78 E C 2.658 179.255 176.600 -0.005 0.000 0.987 78 E CA 1.107 57.439 56.400 -0.115 0.000 0.799 78 E CB -0.442 29.093 29.700 -0.276 0.000 0.752 78 E HN 0.184 nan 8.360 nan 0.000 0.449 79 V N 1.088 121.070 119.914 0.113 0.000 2.295 79 V HA -0.250 3.862 4.120 -0.012 0.000 0.246 79 V C 2.234 178.384 176.094 0.094 0.000 1.049 79 V CA 2.360 64.768 62.300 0.179 0.000 1.024 79 V CB -0.575 31.449 31.823 0.334 0.000 0.648 79 V HN 0.316 nan 8.190 nan 0.000 0.447 80 E N -0.230 120.004 120.200 0.057 0.000 2.107 80 E HA -0.186 4.157 4.350 -0.012 0.000 0.191 80 E C 2.141 178.664 176.600 -0.127 0.000 0.982 80 E CA 1.150 57.532 56.400 -0.029 0.000 0.809 80 E CB -0.189 29.486 29.700 -0.042 0.000 0.756 80 E HN 0.492 nan 8.360 nan 0.000 0.459 81 L N 1.804 122.951 121.223 -0.127 0.000 2.012 81 L HA -0.213 4.119 4.340 -0.012 0.000 0.210 81 L C 1.508 178.286 176.870 -0.153 0.000 1.073 81 L CA 1.975 56.708 54.840 -0.178 0.000 0.748 81 L CB -0.310 41.646 42.059 -0.172 0.000 0.891 81 L HN -0.067 nan 8.230 nan 0.000 0.431 82 D N 0.069 120.410 120.400 -0.097 0.000 2.104 82 D HA -0.208 4.425 4.640 -0.012 0.000 0.194 82 D C 2.294 178.574 176.300 -0.034 0.000 0.994 82 D CA 2.259 56.221 54.000 -0.063 0.000 0.830 82 D CB -0.264 40.529 40.800 -0.011 0.000 0.959 82 D HN 0.496 nan 8.370 nan 0.000 0.452 83 I N 0.801 121.353 120.570 -0.030 0.000 2.286 83 I HA -0.182 3.980 4.170 -0.012 0.000 0.245 83 I C 2.251 178.438 176.117 0.117 0.000 1.104 83 I CA 0.973 62.280 61.300 0.012 0.000 1.397 83 I CB -0.186 37.775 38.000 -0.065 0.000 1.072 83 I HN -0.043 nan 8.210 nan 0.000 0.417 84 E N 0.331 120.518 120.200 -0.023 0.000 2.072 84 E HA -0.155 4.188 4.350 -0.012 0.000 0.191 84 E C 2.346 179.055 176.600 0.182 0.000 0.985 84 E CA 1.163 57.545 56.400 -0.031 0.000 0.801 84 E CB 0.053 29.401 29.700 -0.586 0.000 0.750 84 E HN 0.265 nan 8.360 nan 0.000 0.452 85 V N 1.132 121.065 119.914 0.031 0.000 2.283 85 V HA -0.223 3.890 4.120 -0.012 0.000 0.243 85 V C 2.270 178.423 176.094 0.098 0.000 1.039 85 V CA 1.841 64.161 62.300 0.034 0.000 1.016 85 V CB -0.597 31.124 31.823 -0.170 0.000 0.650 85 V HN 0.309 nan 8.190 nan 0.000 0.449 86 A N 0.428 123.293 122.820 0.075 0.000 1.898 86 A HA -0.061 4.252 4.320 -0.012 0.000 0.216 86 A C 2.369 180.019 177.584 0.110 0.000 1.181 86 A CA 1.898 53.989 52.037 0.091 0.000 0.620 86 A CB -1.150 17.884 19.000 0.058 0.000 0.819 86 A HN 0.533 nan 8.150 nan 0.000 0.442 87 G N -0.827 108.068 108.800 0.157 0.000 2.421 87 G HA2 0.114 4.067 3.960 -0.012 0.000 0.217 87 G HA3 0.114 4.067 3.960 -0.012 0.000 0.217 87 G C 1.614 176.527 174.900 0.023 0.000 1.143 87 G CA 1.132 46.265 45.100 0.056 0.000 0.784 87 G HN 0.756 nan 8.290 nan 0.000 0.541 88 A N 0.199 123.226 122.820 0.346 0.000 2.014 88 A HA 0.268 4.581 4.320 -0.012 0.000 0.218 88 A C 2.238 179.897 177.584 0.125 0.000 1.163 88 A CA 0.779 52.999 52.037 0.305 0.000 0.652 88 A CB -0.166 19.084 19.000 0.416 0.000 0.808 88 A HN 0.358 nan 8.150 nan 0.000 0.449 89 L N -2.092 119.207 121.223 0.127 0.000 2.463 89 L HA 0.247 4.580 4.340 -0.012 0.000 0.219 89 L C 1.283 178.233 176.870 0.133 0.000 1.088 89 L CA 0.634 55.552 54.840 0.131 0.000 0.849 89 L CB 0.177 42.351 42.059 0.191 0.000 1.012 89 L HN 0.330 nan 8.230 nan 0.000 0.468 90 A N 0.090 122.958 122.820 0.080 0.000 3.253 90 A HA 0.377 4.689 4.320 -0.012 0.000 0.290 90 A C -1.800 175.767 177.584 -0.028 0.000 0.950 90 A CA -0.743 51.320 52.037 0.043 0.000 0.986 90 A CB -0.120 18.913 19.000 0.055 0.000 1.104 90 A HN -0.071 nan 8.150 nan 0.000 0.481 91 P HA -0.104 nan 4.420 nan 0.000 0.225 91 P C 1.319 178.545 177.300 -0.123 0.000 1.148 91 P CA 1.719 64.719 63.100 -0.166 0.000 0.779 91 P CB 0.140 31.738 31.700 -0.172 0.000 0.780 92 G N -0.473 108.289 108.800 -0.064 0.000 2.777 92 G HA2 0.255 4.208 3.960 -0.012 0.000 0.211 92 G HA3 0.255 4.208 3.960 -0.012 0.000 0.211 92 G C 0.757 175.637 174.900 -0.033 0.000 1.149 92 G CA 0.331 45.404 45.100 -0.044 0.000 0.785 92 G HN 0.467 nan 8.290 nan 0.000 0.536 93 A N 0.183 122.985 122.820 -0.031 0.000 2.332 93 A HA 0.629 4.941 4.320 -0.012 0.000 0.258 93 A C 0.149 177.721 177.584 -0.020 0.000 1.087 93 A CA -0.304 51.725 52.037 -0.013 0.000 0.802 93 A CB 0.572 19.572 19.000 -0.000 0.000 1.042 93 A HN 0.242 nan 8.150 nan 0.000 0.489 94 K N 0.607 121.010 120.400 0.004 0.000 2.156 94 K HA 0.555 4.868 4.320 -0.012 0.000 0.271 94 K C -1.158 175.448 176.600 0.010 0.000 0.995 94 K CA 0.035 56.328 56.287 0.010 0.000 0.890 94 K CB 1.441 33.967 32.500 0.045 0.000 1.073 94 K HN 0.567 nan 8.250 nan 0.000 0.454 95 I N 2.250 122.812 120.570 -0.014 0.000 2.362 95 I HA 0.310 4.473 4.170 -0.012 0.000 0.289 95 I C -0.445 175.636 176.117 -0.059 0.000 0.994 95 I CA -0.719 60.567 61.300 -0.023 0.000 1.158 95 I CB 1.806 39.781 38.000 -0.041 0.000 1.315 95 I HN 0.608 nan 8.210 nan 0.000 0.451 96 A N 6.888 129.674 122.820 -0.057 0.000 2.291 96 A HA 0.702 5.014 4.320 -0.012 0.000 0.311 96 A C -0.687 176.798 177.584 -0.165 0.000 1.224 96 A CA -0.481 51.425 52.037 -0.218 0.000 0.821 96 A CB 1.034 19.844 19.000 -0.315 0.000 1.172 96 A HN 0.443 nan 8.150 nan 0.000 0.494 97 V N 3.462 123.236 119.914 -0.233 0.000 2.350 97 V HA 0.273 4.386 4.120 -0.012 0.000 0.276 97 V C -1.090 174.781 176.094 -0.373 0.000 1.028 97 V CA -0.357 61.826 62.300 -0.196 0.000 0.860 97 V CB 0.242 32.011 31.823 -0.090 0.000 0.990 97 V HN 0.708 nan 8.190 nan 0.000 0.453 98 Y N 4.684 124.830 120.300 -0.256 0.000 2.367 98 Y HA 0.566 5.109 4.550 -0.012 0.000 0.342 98 Y C -0.143 175.574 175.900 -0.304 0.000 0.979 98 Y CA -0.892 57.110 58.100 -0.163 0.000 1.161 98 Y CB 0.768 39.192 38.460 -0.060 0.000 1.155 98 Y HN 0.504 nan 8.280 nan 0.000 0.503 99 F N 2.493 122.493 119.950 0.084 0.000 2.415 99 F HA 0.724 5.244 4.527 -0.013 0.000 0.348 99 F C 0.366 176.171 175.800 0.009 0.000 1.119 99 F CA -0.559 57.452 58.000 0.018 0.000 1.069 99 F CB 1.182 40.179 39.000 -0.006 0.000 1.124 99 F HN 0.529 nan 8.300 nan 0.000 0.472 100 A N 4.396 127.276 122.820 0.101 0.000 2.527 100 A HA 0.862 5.175 4.320 -0.012 0.000 0.293 100 A C -2.926 174.650 177.584 -0.012 0.000 1.117 100 A CA -2.111 49.957 52.037 0.051 0.000 0.723 100 A CB 1.450 20.473 19.000 0.039 0.000 1.313 100 A HN 0.419 nan 8.150 nan 0.000 0.411 101 P HA 0.084 nan 4.420 nan 0.000 0.269 101 P C -0.601 176.664 177.300 -0.058 0.000 1.215 101 P CA -0.158 62.933 63.100 -0.016 0.000 0.780 101 P CB 0.399 32.107 31.700 0.013 0.000 0.898 102 N N 2.042 120.695 118.700 -0.078 0.000 2.968 102 N HA 0.100 4.833 4.740 -0.012 0.000 0.271 102 N C -0.802 174.696 175.510 -0.021 0.000 1.174 102 N CA 0.138 53.124 53.050 -0.107 0.000 1.096 102 N CB -0.656 37.764 38.487 -0.112 0.000 1.403 102 N HN 0.405 nan 8.380 nan 0.000 0.522 103 T N -1.800 112.774 114.554 0.034 0.000 2.841 103 T HA 0.330 4.672 4.350 -0.012 0.000 0.296 103 T C 0.622 175.431 174.700 0.181 0.000 1.166 103 T CA -0.703 61.441 62.100 0.074 0.000 1.007 103 T CB 1.177 70.082 68.868 0.063 0.000 1.253 103 T HN -0.120 nan 8.240 nan 0.000 0.511 104 D N 0.750 121.266 120.400 0.193 0.000 2.117 104 D HA -0.006 4.627 4.640 -0.012 0.000 0.197 104 D C 2.282 178.746 176.300 0.274 0.000 0.987 104 D CA 1.891 56.090 54.000 0.331 0.000 0.829 104 D CB -0.637 40.328 40.800 0.275 0.000 0.961 104 D HN 0.742 nan 8.370 nan 0.000 0.460 105 A N 0.487 123.409 122.820 0.169 0.000 1.968 105 A HA 0.065 4.378 4.320 -0.012 0.000 0.217 105 A C 2.344 180.010 177.584 0.136 0.000 1.169 105 A CA 1.818 53.929 52.037 0.124 0.000 0.638 105 A CB -0.929 18.119 19.000 0.080 0.000 0.812 105 A HN 0.294 nan 8.150 nan 0.000 0.446 106 G N -1.358 107.529 108.800 0.145 0.000 2.418 106 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.217 106 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.217 106 G C 1.545 176.568 174.900 0.204 0.000 1.158 106 G CA 0.968 46.145 45.100 0.129 0.000 0.771 106 G HN 0.508 nan 8.290 nan 0.000 0.545 107 F N 0.178 120.176 119.950 0.079 0.000 2.075 107 F HA -0.086 4.434 4.527 -0.012 0.000 0.297 107 F C 2.469 178.311 175.800 0.070 0.000 1.113 107 F CA 0.849 58.909 58.000 0.100 0.000 1.218 107 F CB 0.060 39.213 39.000 0.255 0.000 0.984 107 F HN 0.173 nan 8.300 nan 0.000 0.472 108 L N 1.183 122.532 121.223 0.211 0.000 1.989 108 L HA -0.297 4.036 4.340 -0.012 0.000 0.211 108 L C 1.633 178.527 176.870 0.039 0.000 1.071 108 L CA 2.282 57.135 54.840 0.021 0.000 0.749 108 L CB -1.279 40.782 42.059 0.003 0.000 0.890 108 L HN 0.122 nan 8.230 nan 0.000 0.431 109 N N -0.629 118.118 118.700 0.079 0.000 2.223 109 N HA -0.140 4.593 4.740 -0.012 0.000 0.185 109 N C 1.806 177.363 175.510 0.080 0.000 1.016 109 N CA 0.896 53.986 53.050 0.067 0.000 0.863 109 N CB -0.251 38.279 38.487 0.072 0.000 0.983 109 N HN 0.548 nan 8.380 nan 0.000 0.429 110 A N 1.272 124.160 122.820 0.113 0.000 1.898 110 A HA -0.083 4.230 4.320 -0.012 0.000 0.216 110 A C 2.113 179.698 177.584 0.002 0.000 1.181 110 A CA 0.937 53.032 52.037 0.098 0.000 0.620 110 A CB -0.505 18.573 19.000 0.129 0.000 0.819 110 A HN 0.155 nan 8.150 nan 0.000 0.442 111 I N 0.246 120.845 120.570 0.048 0.000 2.142 111 I HA -0.246 3.917 4.170 -0.012 0.000 0.240 111 I C 2.944 179.036 176.117 -0.040 0.000 1.078 111 I CA 1.912 63.209 61.300 -0.006 0.000 1.343 111 I CB -0.681 37.303 38.000 -0.027 0.000 1.046 111 I HN 0.536 nan 8.210 nan 0.000 0.405 112 T N -2.327 112.228 114.554 0.001 0.000 2.788 112 T HA -0.178 4.165 4.350 -0.012 0.000 0.268 112 T C 1.850 176.641 174.700 0.151 0.000 1.044 112 T CA 1.972 64.136 62.100 0.107 0.000 1.139 112 T CB -0.945 67.958 68.868 0.059 0.000 0.867 112 T HN 0.231 nan 8.240 nan 0.000 0.454 113 T N 2.094 116.685 114.554 0.061 0.000 2.708 113 T HA 0.076 4.419 4.350 -0.012 0.000 0.266 113 T C 2.478 177.180 174.700 0.003 0.000 1.037 113 T CA 1.456 63.608 62.100 0.086 0.000 1.146 113 T CB -0.897 68.055 68.868 0.142 0.000 0.865 113 T HN 0.624 nan 8.240 nan 0.000 0.435 114 A N 0.935 123.556 122.820 -0.333 0.000 1.858 114 A HA -0.050 4.262 4.320 -0.012 0.000 0.216 114 A C 2.590 180.037 177.584 -0.227 0.000 1.190 114 A CA 1.437 53.070 52.037 -0.674 0.000 0.617 114 A CB -1.103 17.222 19.000 -1.124 0.000 0.827 114 A HN 0.337 nan 8.150 nan 0.000 0.443 115 V N -0.279 119.527 119.914 -0.180 0.000 2.392 115 V HA -0.274 3.838 4.120 -0.012 0.000 0.249 115 V C 1.985 177.909 176.094 -0.283 0.000 1.059 115 V CA 2.424 64.589 62.300 -0.226 0.000 1.051 115 V CB -1.038 30.601 31.823 -0.307 0.000 0.658 115 V HN 0.771 nan 8.190 nan 0.000 0.455 116 H N -1.794 117.265 119.070 -0.020 0.000 2.586 116 H HA 0.193 4.742 4.556 -0.012 0.000 0.273 116 H C 0.584 175.935 175.328 0.037 0.000 0.997 116 H CA -0.358 55.693 56.048 0.005 0.000 1.177 116 H CB -0.004 29.756 29.762 -0.002 0.000 1.471 116 H HN 0.252 nan 8.280 nan 0.000 0.538 117 D N 2.890 123.382 120.400 0.153 0.000 2.402 117 D HA -0.048 4.585 4.640 -0.012 0.000 0.268 117 D C -1.358 175.018 176.300 0.126 0.000 1.294 117 D CA -1.465 52.646 54.000 0.186 0.000 0.945 117 D CB 1.031 42.019 40.800 0.313 0.000 1.112 117 D HN 0.241 nan 8.370 nan 0.000 0.517 118 P HA -0.032 nan 4.420 nan 0.000 0.236 118 P C 0.966 178.262 177.300 -0.006 0.000 1.177 118 P CA 0.379 63.505 63.100 0.042 0.000 0.773 118 P CB 0.546 32.268 31.700 0.036 0.000 0.878 119 T N -1.020 113.503 114.554 -0.052 0.000 2.866 119 T HA -0.013 4.330 4.350 -0.012 0.000 0.250 119 T C 1.641 176.163 174.700 -0.297 0.000 1.033 119 T CA 1.069 63.033 62.100 -0.227 0.000 1.145 119 T CB -0.513 68.111 68.868 -0.407 0.000 0.866 119 T HN 0.280 nan 8.240 nan 0.000 0.434 120 H N 0.989 120.114 119.070 0.092 0.000 2.547 120 H HA 0.238 4.786 4.556 -0.012 0.000 0.272 120 H C 0.445 175.824 175.328 0.086 0.000 0.971 120 H CA 0.395 56.499 56.048 0.094 0.000 1.245 120 H CB 0.213 30.055 29.762 0.135 0.000 1.440 120 H HN 0.190 nan 8.280 nan 0.000 0.540 121 K N 1.140 121.640 120.400 0.166 0.000 3.490 121 K HA -0.110 4.203 4.320 -0.012 0.000 0.273 121 K C -2.542 174.115 176.600 0.096 0.000 0.916 121 K CA 0.177 56.524 56.287 0.100 0.000 0.718 121 K CB -1.436 31.099 32.500 0.058 0.000 1.477 121 K HN 0.453 nan 8.250 nan 0.000 0.452 122 P HA 0.032 nan 4.420 nan 0.000 0.271 122 P C 0.662 177.982 177.300 0.034 0.000 1.218 122 P CA -0.032 63.118 63.100 0.083 0.000 0.780 122 P CB 0.991 32.748 31.700 0.095 0.000 0.901 123 S N 1.306 117.023 115.700 0.029 0.000 2.511 123 S HA 0.243 4.705 4.470 -0.012 0.000 0.214 123 S C 0.651 175.255 174.600 0.008 0.000 0.997 123 S CA -0.115 58.092 58.200 0.011 0.000 0.908 123 S CB -0.245 62.962 63.200 0.011 0.000 0.803 123 S HN 0.395 nan 8.310 nan 0.000 0.504 124 I N 1.195 121.775 120.570 0.017 0.000 2.656 124 I HA 0.483 4.646 4.170 -0.012 0.000 0.292 124 I C -1.493 174.637 176.117 0.022 0.000 1.144 124 I CA -1.015 60.295 61.300 0.018 0.000 1.038 124 I CB 2.644 40.660 38.000 0.026 0.000 1.244 124 I HN -0.142 nan 8.210 nan 0.000 0.420 125 V N 3.664 123.588 119.914 0.015 0.000 2.483 125 V HA 0.431 4.544 4.120 -0.012 0.000 0.297 125 V C -0.295 175.820 176.094 0.035 0.000 1.027 125 V CA -0.520 61.792 62.300 0.019 0.000 0.855 125 V CB 1.780 33.607 31.823 0.007 0.000 0.995 125 V HN 0.751 nan 8.190 nan 0.000 0.424 126 S N 5.784 121.518 115.700 0.056 0.000 2.437 126 S HA 0.785 5.247 4.470 -0.012 0.000 0.305 126 S C -0.761 173.903 174.600 0.106 0.000 1.109 126 S CA -0.442 57.797 58.200 0.065 0.000 1.099 126 S CB 0.481 63.715 63.200 0.056 0.000 1.004 126 S HN 0.555 nan 8.310 nan 0.000 0.475 127 I N 3.783 124.426 120.570 0.122 0.000 2.436 127 I HA 0.353 4.516 4.170 -0.012 0.000 0.289 127 I C 0.087 176.324 176.117 0.201 0.000 1.010 127 I CA -0.416 61.018 61.300 0.223 0.000 1.098 127 I CB 2.358 40.521 38.000 0.272 0.000 1.266 127 I HN 0.547 nan 8.210 nan 0.000 0.434 128 S N 4.209 120.059 115.700 0.250 0.000 2.843 128 S HA 0.281 4.744 4.470 -0.012 0.000 0.249 128 S C -1.014 173.563 174.600 -0.039 0.000 1.047 128 S CA -0.499 57.741 58.200 0.065 0.000 1.042 128 S CB 0.053 63.208 63.200 -0.076 0.000 0.936 128 S HN 0.489 nan 8.310 nan 0.000 0.531 129 W N 0.240 121.609 121.300 0.115 0.000 2.864 129 W HA 0.776 5.430 4.660 -0.011 0.000 0.343 129 W C 0.449 177.185 176.519 0.361 0.000 1.109 129 W CA -0.401 57.013 57.345 0.114 0.000 1.192 129 W CB 1.398 30.766 29.460 -0.153 0.000 1.426 129 W HN 0.195 nan 8.180 nan 0.000 0.529 130 G N -0.323 108.870 108.800 0.654 0.000 2.428 130 G HA2 0.619 4.572 3.960 -0.012 0.000 0.305 130 G HA3 0.619 4.572 3.960 -0.012 0.000 0.305 130 G C -1.094 174.219 174.900 0.690 0.000 1.260 130 G CA 0.015 45.605 45.100 0.815 0.000 0.853 130 G HN 1.051 nan 8.290 nan 0.000 0.480 131 G N -1.237 108.048 108.800 0.807 0.000 2.547 131 G HA2 0.637 4.589 3.960 -0.012 0.000 0.291 131 G HA3 0.637 4.589 3.960 -0.012 0.000 0.291 131 G C -3.494 171.800 174.900 0.656 0.000 1.471 131 G CA -0.780 44.634 45.100 0.524 0.000 0.798 131 G HN 0.493 nan 8.290 nan 0.000 0.504 132 P HA 0.071 nan 4.420 nan 0.000 0.262 132 P C 0.984 178.596 177.300 0.520 0.000 1.182 132 P CA 0.244 63.548 63.100 0.341 0.000 0.761 132 P CB 0.661 32.426 31.700 0.109 0.000 0.795 133 E N 2.604 123.090 120.200 0.476 0.000 2.160 133 E HA -0.266 4.076 4.350 -0.012 0.000 0.195 133 E C 0.491 177.267 176.600 0.294 0.000 0.991 133 E CA 1.764 58.411 56.400 0.412 0.000 0.810 133 E CB -0.638 29.260 29.700 0.330 0.000 0.742 133 E HN 0.511 nan 8.360 nan 0.000 0.466 134 D N 1.169 121.718 120.400 0.247 0.000 2.347 134 D HA -0.111 4.522 4.640 -0.012 0.000 0.215 134 D C 1.781 178.153 176.300 0.121 0.000 0.976 134 D CA 0.888 54.984 54.000 0.160 0.000 0.884 134 D CB 0.170 41.080 40.800 0.184 0.000 0.915 134 D HN 0.270 nan 8.370 nan 0.000 0.526 135 S N -1.486 114.304 115.700 0.149 0.000 2.524 135 S HA 0.075 4.537 4.470 -0.012 0.000 0.216 135 S C 0.081 174.715 174.600 0.056 0.000 0.987 135 S CA -0.826 57.404 58.200 0.050 0.000 0.909 135 S CB -0.431 62.752 63.200 -0.029 0.000 0.781 135 S HN 0.244 nan 8.310 nan 0.000 0.521 136 W N 2.079 123.388 121.300 0.015 0.000 2.313 136 W HA 0.709 5.362 4.660 -0.013 0.000 0.328 136 W C 0.543 177.037 176.519 -0.043 0.000 1.197 136 W CA -0.654 56.690 57.345 -0.001 0.000 1.235 136 W CB 0.737 30.169 29.460 -0.045 0.000 1.158 136 W HN 0.191 nan 8.180 nan 0.000 0.578 137 A N 4.744 127.701 122.820 0.228 0.000 2.520 137 A HA 0.142 4.455 4.320 -0.012 0.000 0.245 137 A C -1.517 176.106 177.584 0.065 0.000 1.072 137 A CA -0.697 51.406 52.037 0.111 0.000 0.761 137 A CB -0.086 18.970 19.000 0.093 0.000 1.004 137 A HN 0.565 nan 8.150 nan 0.000 0.499 138 P HA -0.216 nan 4.420 nan 0.000 0.216 138 P C 1.660 178.921 177.300 -0.066 0.000 1.150 138 P CA 2.258 65.324 63.100 -0.056 0.000 0.843 138 P CB 0.182 31.853 31.700 -0.049 0.000 0.787 139 A N -0.893 121.911 122.820 -0.026 0.000 1.933 139 A HA -0.193 4.120 4.320 -0.012 0.000 0.218 139 A C 2.493 180.057 177.584 -0.034 0.000 1.175 139 A CA 2.173 54.195 52.037 -0.026 0.000 0.628 139 A CB -1.556 17.441 19.000 -0.004 0.000 0.814 139 A HN 0.219 nan 8.150 nan 0.000 0.444 140 S N -0.609 115.089 115.700 -0.004 0.000 2.371 140 S HA -0.052 4.411 4.470 -0.012 0.000 0.224 140 S C 1.907 176.402 174.600 -0.174 0.000 1.029 140 S CA 1.110 59.310 58.200 0.000 0.000 0.978 140 S CB -0.470 62.848 63.200 0.196 0.000 0.833 140 S HN 0.489 nan 8.310 nan 0.000 0.466 141 I N 1.568 121.946 120.570 -0.319 0.000 2.226 141 I HA -0.174 3.988 4.170 -0.012 0.000 0.245 141 I C 2.774 178.729 176.117 -0.269 0.000 1.100 141 I CA 1.182 62.073 61.300 -0.682 0.000 1.374 141 I CB -0.497 37.056 38.000 -0.745 0.000 1.057 141 I HN 0.397 nan 8.210 nan 0.000 0.413 142 A N 0.591 123.321 122.820 -0.151 0.000 1.898 142 A HA -0.129 4.184 4.320 -0.012 0.000 0.216 142 A C 2.527 180.086 177.584 -0.040 0.000 1.181 142 A CA 1.737 53.746 52.037 -0.047 0.000 0.620 142 A CB -0.757 18.213 19.000 -0.049 0.000 0.819 142 A HN 0.429 nan 8.150 nan 0.000 0.442 143 A N -0.614 122.161 122.820 -0.075 0.000 1.873 143 A HA -0.092 4.221 4.320 -0.012 0.000 0.215 143 A C 2.270 179.758 177.584 -0.160 0.000 1.186 143 A CA 1.794 53.777 52.037 -0.090 0.000 0.616 143 A CB -0.515 18.442 19.000 -0.072 0.000 0.823 143 A HN 0.515 nan 8.150 nan 0.000 0.442 144 M N -0.562 118.921 119.600 -0.195 0.000 2.132 144 M HA -0.135 4.338 4.480 -0.012 0.000 0.263 144 M C 2.211 178.192 176.300 -0.532 0.000 1.065 144 M CA 1.524 56.572 55.300 -0.418 0.000 1.122 144 M CB -0.460 31.965 32.600 -0.292 0.000 1.365 144 M HN 0.640 nan 8.290 nan 0.000 0.411 145 N N 0.446 119.146 118.700 0.001 0.000 2.120 145 N HA -0.215 4.518 4.740 -0.012 0.000 0.188 145 N C 1.829 177.348 175.510 0.015 0.000 1.024 145 N CA 1.309 54.489 53.050 0.217 0.000 0.852 145 N CB 0.063 38.818 38.487 0.447 0.000 1.003 145 N HN 0.139 nan 8.380 nan 0.000 0.424 146 R N 0.968 121.428 120.500 -0.067 0.000 2.092 146 R HA 0.073 4.406 4.340 -0.012 0.000 0.231 146 R C 2.099 178.285 176.300 -0.191 0.000 1.119 146 R CA 1.473 57.503 56.100 -0.118 0.000 0.970 146 R CB -0.747 29.504 30.300 -0.082 0.000 0.864 146 R HN 0.282 nan 8.270 nan 0.000 0.440 147 A N -0.426 122.233 122.820 -0.269 0.000 1.933 147 A HA -0.097 4.215 4.320 -0.012 0.000 0.218 147 A C 1.779 179.221 177.584 -0.238 0.000 1.175 147 A CA 1.305 53.178 52.037 -0.273 0.000 0.628 147 A CB -0.663 18.114 19.000 -0.372 0.000 0.814 147 A HN 0.345 nan 8.150 nan 0.000 0.444 148 F N -0.533 119.331 119.950 -0.143 0.000 2.259 148 F HA 0.008 4.528 4.527 -0.012 0.000 0.298 148 F C 1.999 177.591 175.800 -0.346 0.000 1.088 148 F CA 0.519 58.413 58.000 -0.177 0.000 1.358 148 F CB -0.848 38.093 39.000 -0.100 0.000 1.040 148 F HN 0.239 nan 8.300 nan 0.000 0.505 149 L N -0.203 120.781 121.223 -0.400 0.000 2.046 149 L HA -0.206 4.127 4.340 -0.012 0.000 0.208 149 L C 2.406 178.995 176.870 -0.468 0.000 1.077 149 L CA 1.718 55.986 54.840 -0.952 0.000 0.747 149 L CB -0.469 40.997 42.059 -0.988 0.000 0.896 149 L HN 0.035 nan 8.230 nan 0.000 0.432 150 D N -0.080 120.159 120.400 -0.268 0.000 2.117 150 D HA -0.196 4.437 4.640 -0.012 0.000 0.197 150 D C 2.092 178.295 176.300 -0.162 0.000 0.987 150 D CA 1.341 55.247 54.000 -0.156 0.000 0.829 150 D CB 0.245 41.015 40.800 -0.051 0.000 0.961 150 D HN 0.493 nan 8.370 nan 0.000 0.460 151 A N 0.935 123.660 122.820 -0.157 0.000 1.908 151 A HA -0.060 4.252 4.320 -0.012 0.000 0.218 151 A C 2.426 179.939 177.584 -0.119 0.000 1.181 151 A CA 2.414 54.370 52.037 -0.134 0.000 0.627 151 A CB -0.824 18.145 19.000 -0.051 0.000 0.818 151 A HN 0.313 nan 8.150 nan 0.000 0.445 152 A N -0.103 122.614 122.820 -0.171 0.000 1.877 152 A HA 0.138 4.451 4.320 -0.012 0.000 0.216 152 A C 2.506 180.041 177.584 -0.081 0.000 1.186 152 A CA 2.168 54.110 52.037 -0.159 0.000 0.620 152 A CB -1.081 17.680 19.000 -0.398 0.000 0.822 152 A HN 1.143 nan 8.150 nan 0.000 0.443 153 A N -0.711 122.039 122.820 -0.116 0.000 2.019 153 A HA 0.039 4.352 4.320 -0.012 0.000 0.219 153 A C 1.967 179.526 177.584 -0.042 0.000 1.164 153 A CA 1.387 53.387 52.037 -0.061 0.000 0.644 153 A CB -0.470 18.486 19.000 -0.073 0.000 0.805 153 A HN 0.474 nan 8.150 nan 0.000 0.449 154 L N -1.545 119.640 121.223 -0.063 0.000 2.558 154 L HA 0.220 4.552 4.340 -0.012 0.000 0.225 154 L C 1.503 178.351 176.870 -0.038 0.000 1.128 154 L CA 0.516 55.322 54.840 -0.056 0.000 0.868 154 L CB -0.027 41.970 42.059 -0.103 0.000 1.006 154 L HN 0.558 nan 8.230 nan 0.000 0.454 155 G N 0.575 109.361 108.800 -0.023 0.000 2.142 155 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.225 155 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.225 155 G C -0.147 174.747 174.900 -0.009 0.000 1.015 155 G CA -0.084 45.013 45.100 -0.004 0.000 0.716 155 G HN 0.085 nan 8.290 nan 0.000 0.508 156 V N 1.105 121.006 119.914 -0.021 0.000 2.417 156 V HA 0.582 4.695 4.120 -0.012 0.000 0.291 156 V C 0.739 176.832 176.094 -0.003 0.000 1.024 156 V CA -0.270 62.017 62.300 -0.022 0.000 0.861 156 V CB 1.726 33.517 31.823 -0.053 0.000 0.985 156 V HN 0.330 nan 8.190 nan 0.000 0.436 157 T N 4.764 119.323 114.554 0.008 0.000 2.832 157 T HA 0.465 4.808 4.350 -0.012 0.000 0.296 157 T C -0.157 174.545 174.700 0.002 0.000 0.968 157 T CA -0.178 61.934 62.100 0.020 0.000 1.107 157 T CB 1.187 70.063 68.868 0.015 0.000 0.916 157 T HN 0.379 nan 8.240 nan 0.000 0.517 158 V N 5.037 124.940 119.914 -0.018 0.000 2.444 158 V HA 0.481 4.593 4.120 -0.012 0.000 0.294 158 V C -0.568 175.467 176.094 -0.098 0.000 1.022 158 V CA -0.853 61.402 62.300 -0.074 0.000 0.850 158 V CB 1.295 33.022 31.823 -0.160 0.000 0.992 158 V HN 0.635 nan 8.190 nan 0.000 0.426 159 L N 4.121 125.312 121.223 -0.054 0.000 2.346 159 L HA 0.967 5.300 4.340 -0.012 0.000 0.274 159 L C 0.095 176.946 176.870 -0.033 0.000 1.007 159 L CA -0.278 54.551 54.840 -0.019 0.000 0.818 159 L CB 1.997 44.089 42.059 0.056 0.000 1.284 159 L HN 0.780 nan 8.230 nan 0.000 0.424 160 A N 1.633 124.435 122.820 -0.031 0.000 2.455 160 A HA 0.883 5.196 4.320 -0.012 0.000 0.300 160 A C -0.594 177.017 177.584 0.044 0.000 1.040 160 A CA -0.476 51.559 52.037 -0.003 0.000 0.697 160 A CB 1.360 20.306 19.000 -0.090 0.000 1.265 160 A HN 0.818 nan 8.150 nan 0.000 0.407 161 A N 0.858 123.723 122.820 0.074 0.000 2.498 161 A HA 0.497 4.810 4.320 -0.012 0.000 0.239 161 A C 1.271 178.926 177.584 0.119 0.000 1.068 161 A CA 0.452 52.542 52.037 0.089 0.000 0.766 161 A CB 0.045 19.090 19.000 0.074 0.000 1.003 161 A HN 2.164 nan 8.150 nan 0.000 0.497 162 A N 1.868 124.770 122.820 0.136 0.000 2.169 162 A HA 0.508 4.820 4.320 -0.012 0.000 0.212 162 A C 1.286 178.975 177.584 0.176 0.000 1.153 162 A CA 1.195 53.323 52.037 0.152 0.000 0.756 162 A CB -0.776 18.313 19.000 0.148 0.000 0.813 162 A HN 2.775 nan 8.150 nan 0.000 0.471 163 G N -1.353 107.557 108.800 0.184 0.000 2.428 163 G HA2 0.173 4.126 3.960 -0.012 0.000 0.681 163 G HA3 0.173 4.126 3.960 -0.012 0.000 0.681 163 G C -1.006 174.009 174.900 0.192 0.000 1.340 163 G CA -0.113 45.096 45.100 0.182 0.000 0.915 163 G HN -0.000 nan 8.290 nan 0.000 0.645 164 D N -0.246 120.250 120.400 0.161 0.000 2.535 164 D HA 0.355 4.988 4.640 -0.012 0.000 0.229 164 D C 1.133 177.399 176.300 -0.057 0.000 1.238 164 D CA 0.468 54.555 54.000 0.145 0.000 0.824 164 D CB 0.861 41.852 40.800 0.319 0.000 1.045 164 D HN 0.282 nan 8.370 nan 0.000 0.500 165 S N 0.133 115.817 115.700 -0.026 0.000 2.711 165 S HA 0.509 4.972 4.470 -0.012 0.000 0.247 165 S C 0.865 175.446 174.600 -0.031 0.000 1.079 165 S CA -0.153 58.025 58.200 -0.037 0.000 1.050 165 S CB 1.017 64.235 63.200 0.030 0.000 0.885 165 S HN 0.444 nan 8.310 nan 0.000 0.498 166 G N 2.665 111.410 108.800 -0.092 0.000 2.641 166 G HA2 -0.329 3.623 3.960 -0.012 0.000 0.254 166 G HA3 -0.329 3.623 3.960 -0.012 0.000 0.254 166 G C 0.915 175.874 174.900 0.099 0.000 1.315 166 G CA 0.109 45.190 45.100 -0.032 0.000 0.907 166 G HN 0.927 nan 8.290 nan 0.000 0.572 167 S N -1.499 114.297 115.700 0.160 0.000 2.515 167 S HA 0.003 4.466 4.470 -0.012 0.000 0.231 167 S C 2.040 176.859 174.600 0.365 0.000 0.987 167 S CA 2.152 60.533 58.200 0.302 0.000 0.936 167 S CB -0.404 62.979 63.200 0.304 0.000 0.766 167 S HN 1.896 nan 8.310 nan 0.000 0.528 168 T N -2.212 112.490 114.554 0.245 0.000 3.044 168 T HA 0.184 4.527 4.350 -0.012 0.000 0.250 168 T C 0.391 175.238 174.700 0.246 0.000 1.081 168 T CA 0.329 62.553 62.100 0.207 0.000 1.040 168 T CB -0.515 68.392 68.868 0.066 0.000 0.962 168 T HN 0.275 nan 8.240 nan 0.000 0.506 169 D N 1.599 122.115 120.400 0.193 0.000 2.737 169 D HA -0.154 4.479 4.640 -0.012 0.000 0.233 169 D C 1.280 177.644 176.300 0.107 0.000 1.155 169 D CA 1.434 55.533 54.000 0.165 0.000 0.667 169 D CB -1.609 39.328 40.800 0.228 0.000 1.060 169 D HN 0.853 nan 8.370 nan 0.000 0.427 170 G N -0.811 108.034 108.800 0.075 0.000 2.184 170 G HA2 -0.342 3.610 3.960 -0.012 0.000 0.264 170 G HA3 -0.342 3.610 3.960 -0.012 0.000 0.264 170 G C 0.163 175.073 174.900 0.016 0.000 0.975 170 G CA 0.591 45.715 45.100 0.040 0.000 0.642 170 G HN 0.563 nan 8.290 nan 0.000 0.536 171 E N 0.053 120.263 120.200 0.017 0.000 2.283 171 E HA 0.459 4.802 4.350 -0.012 0.000 0.271 171 E C 0.682 177.293 176.600 0.018 0.000 1.031 171 E CA -0.237 56.143 56.400 -0.033 0.000 0.868 171 E CB 0.554 30.119 29.700 -0.226 0.000 1.094 171 E HN 0.596 nan 8.360 nan 0.000 0.401 172 Q N 1.043 120.844 119.800 0.002 0.000 2.233 172 Q HA 0.106 4.439 4.340 -0.012 0.000 0.340 172 Q C -0.539 175.464 176.000 0.005 0.000 0.899 172 Q CA -0.256 55.548 55.803 0.001 0.000 1.139 172 Q CB 0.079 28.813 28.738 -0.007 0.000 1.273 172 Q HN 0.407 nan 8.270 nan 0.000 0.431 173 D N -0.209 120.214 120.400 0.038 0.000 2.340 173 D HA 0.121 4.754 4.640 -0.012 0.000 0.217 173 D C 1.171 177.474 176.300 0.005 0.000 1.081 173 D CA 0.359 54.383 54.000 0.040 0.000 0.842 173 D CB 0.237 41.092 40.800 0.091 0.000 0.934 173 D HN 0.485 nan 8.370 nan 0.000 0.511 174 G N 0.245 109.019 108.800 -0.044 0.000 2.184 174 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.264 174 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.264 174 G C 0.054 174.803 174.900 -0.251 0.000 0.975 174 G CA 0.601 45.624 45.100 -0.129 0.000 0.642 174 G HN 0.420 nan 8.290 nan 0.000 0.536 175 L N -0.971 120.116 121.223 -0.226 0.000 2.332 175 L HA 0.690 5.023 4.340 -0.012 0.000 0.269 175 L C 0.426 176.898 176.870 -0.663 0.000 1.016 175 L CA -1.559 53.044 54.840 -0.395 0.000 0.809 175 L CB 1.035 42.936 42.059 -0.264 0.000 1.280 175 L HN 0.064 nan 8.230 nan 0.000 0.447 176 Y N -0.349 119.754 120.300 -0.329 0.000 2.320 176 Y HA 0.414 4.957 4.550 -0.012 0.000 0.324 176 Y C 0.098 175.728 175.900 -0.449 0.000 1.190 176 Y CA -0.300 57.665 58.100 -0.224 0.000 1.215 176 Y CB 0.924 39.340 38.460 -0.073 0.000 1.221 176 Y HN 0.326 nan 8.280 nan 0.000 0.486 177 H N 0.915 120.153 119.070 0.281 0.000 2.894 177 H HA 0.471 5.020 4.556 -0.012 0.000 0.367 177 H C -1.042 174.437 175.328 0.251 0.000 1.144 177 H CA -0.917 55.270 56.048 0.232 0.000 1.180 177 H CB 1.746 31.611 29.762 0.172 0.000 1.758 177 H HN 0.543 nan 8.280 nan 0.000 0.541 178 V N -0.265 119.862 119.914 0.355 0.000 2.834 178 V HA 0.433 4.546 4.120 -0.012 0.000 0.313 178 V C 0.072 176.367 176.094 0.335 0.000 1.060 178 V CA -0.794 61.688 62.300 0.304 0.000 0.989 178 V CB 1.949 33.925 31.823 0.255 0.000 1.041 178 V HN 0.695 nan 8.190 nan 0.000 0.459 179 D N 0.780 121.367 120.400 0.311 0.000 2.253 179 D HA 0.545 5.178 4.640 -0.012 0.000 0.249 179 D C -1.227 175.302 176.300 0.381 0.000 1.049 179 D CA -0.305 53.912 54.000 0.361 0.000 0.929 179 D CB 1.485 42.470 40.800 0.308 0.000 1.176 179 D HN 0.614 nan 8.370 nan 0.000 0.437 180 F N 2.972 123.098 119.950 0.295 0.000 2.522 180 F HA 0.445 4.965 4.527 -0.012 0.000 0.324 180 F C -1.739 174.171 175.800 0.183 0.000 1.077 180 F CA -2.331 55.736 58.000 0.111 0.000 0.944 180 F CB 2.179 41.066 39.000 -0.188 0.000 1.175 180 F HN 0.245 nan 8.300 nan 0.000 0.468 181 P HA -0.057 nan 4.420 nan 0.000 0.234 181 P C 0.865 177.745 177.300 -0.699 0.000 1.167 181 P CA 1.204 63.505 63.100 -1.331 0.000 0.763 181 P CB -0.082 31.120 31.700 -0.830 0.000 0.835 182 A N 1.201 123.873 122.820 -0.246 0.000 1.986 182 A HA -0.117 4.195 4.320 -0.012 0.000 0.220 182 A C 2.429 179.969 177.584 -0.073 0.000 1.171 182 A CA 1.965 53.934 52.037 -0.114 0.000 0.640 182 A CB -1.413 17.612 19.000 0.040 0.000 0.811 182 A HN 0.271 nan 8.150 nan 0.000 0.451 183 A N -0.580 122.259 122.820 0.031 0.000 2.067 183 A HA 0.132 4.445 4.320 -0.012 0.000 0.219 183 A C 1.626 179.124 177.584 -0.144 0.000 1.158 183 A CA 1.009 53.138 52.037 0.154 0.000 0.661 183 A CB -0.739 18.551 19.000 0.482 0.000 0.801 183 A HN 0.580 nan 8.150 nan 0.000 0.452 184 S N 0.749 116.259 115.700 -0.317 0.000 2.546 184 S HA 0.154 4.617 4.470 -0.012 0.000 0.290 184 S C -0.952 173.377 174.600 -0.452 0.000 1.290 184 S CA -0.646 57.191 58.200 -0.604 0.000 1.069 184 S CB 0.703 63.768 63.200 -0.226 0.000 0.846 184 S HN 0.332 nan 8.310 nan 0.000 0.495 185 P HA -0.043 nan 4.420 nan 0.000 0.230 185 P C 0.202 177.387 177.300 -0.191 0.000 1.158 185 P CA 0.966 63.913 63.100 -0.256 0.000 0.769 185 P CB -0.114 31.373 31.700 -0.356 0.000 0.807 186 Y N -0.807 119.454 120.300 -0.064 0.000 2.466 186 Y HA 0.136 4.679 4.550 -0.012 0.000 0.272 186 Y C 1.216 176.999 175.900 -0.196 0.000 1.169 186 Y CA -0.256 57.714 58.100 -0.216 0.000 1.285 186 Y CB 0.295 38.586 38.460 -0.282 0.000 1.078 186 Y HN -0.276 nan 8.280 nan 0.000 0.523 187 V N 1.274 121.113 119.914 -0.125 0.000 2.547 187 V HA 0.185 4.298 4.120 -0.012 0.000 0.299 187 V C -0.512 175.542 176.094 -0.067 0.000 1.040 187 V CA -1.177 60.975 62.300 -0.247 0.000 0.913 187 V CB 2.047 33.542 31.823 -0.547 0.000 0.992 187 V HN -0.066 nan 8.190 nan 0.000 0.449 188 L N 5.148 126.346 121.223 -0.041 0.000 2.385 188 L HA 0.571 4.904 4.340 -0.012 0.000 0.285 188 L C 0.621 177.513 176.870 0.037 0.000 1.125 188 L CA -0.000 54.856 54.840 0.026 0.000 0.890 188 L CB 0.086 42.164 42.059 0.033 0.000 1.251 188 L HN 0.752 nan 8.230 nan 0.000 0.445 189 A N 4.916 127.777 122.820 0.070 0.000 2.454 189 A HA 0.393 4.706 4.320 -0.012 0.000 0.260 189 A C -0.111 177.553 177.584 0.134 0.000 1.106 189 A CA -0.317 51.769 52.037 0.083 0.000 0.780 189 A CB -0.261 18.804 19.000 0.109 0.000 1.044 189 A HN 0.802 nan 8.150 nan 0.000 0.498 190 C N 3.542 122.922 119.300 0.133 0.000 2.271 190 C HA 0.660 5.113 4.460 -0.012 0.000 0.323 190 C C 1.249 176.332 174.990 0.155 0.000 1.245 190 C CA -0.430 58.693 59.018 0.176 0.000 1.548 190 C CB 0.054 27.895 27.740 0.167 0.000 2.214 190 C HN 1.056 nan 8.230 nan 0.000 0.477 191 G N 1.994 110.892 108.800 0.163 0.000 2.537 191 G HA2 0.696 4.648 3.960 -0.012 0.000 0.297 191 G HA3 0.696 4.648 3.960 -0.012 0.000 0.297 191 G C -0.185 174.832 174.900 0.195 0.000 1.310 191 G CA -0.330 44.867 45.100 0.163 0.000 1.027 191 G HN 0.994 nan 8.290 nan 0.000 0.505 192 G N -1.257 107.697 108.800 0.257 0.000 2.542 192 G HA2 0.648 4.601 3.960 -0.012 0.000 0.311 192 G HA3 0.648 4.601 3.960 -0.012 0.000 0.311 192 G C -0.367 174.731 174.900 0.331 0.000 1.298 192 G CA 0.129 45.414 45.100 0.307 0.000 0.973 192 G HN 0.968 nan 8.290 nan 0.000 0.487 193 T N -1.605 113.104 114.554 0.257 0.000 2.907 193 T HA 0.690 5.033 4.350 -0.012 0.000 0.290 193 T C -0.340 174.477 174.700 0.195 0.000 1.066 193 T CA -0.956 61.293 62.100 0.248 0.000 1.012 193 T CB 2.230 71.231 68.868 0.222 0.000 1.184 193 T HN 0.599 nan 8.240 nan 0.000 0.522 194 R N 0.941 121.558 120.500 0.194 0.000 2.229 194 R HA 0.605 4.938 4.340 -0.012 0.000 0.332 194 R C -1.406 174.969 176.300 0.126 0.000 0.989 194 R CA -0.848 55.334 56.100 0.136 0.000 0.842 194 R CB 0.499 30.894 30.300 0.158 0.000 1.119 194 R HN 0.626 nan 8.270 nan 0.000 0.456 195 L N 5.453 126.737 121.223 0.102 0.000 2.313 195 L HA 0.431 4.764 4.340 -0.012 0.000 0.283 195 L C -1.410 175.530 176.870 0.116 0.000 1.013 195 L CA -0.490 54.397 54.840 0.078 0.000 0.816 195 L CB 1.996 44.035 42.059 -0.034 0.000 1.236 195 L HN 0.393 nan 8.230 nan 0.000 0.419 196 V N 5.524 125.488 119.914 0.084 0.000 2.350 196 V HA 0.918 5.031 4.120 -0.012 0.000 0.285 196 V C 0.020 176.138 176.094 0.039 0.000 1.014 196 V CA 0.044 62.409 62.300 0.108 0.000 0.831 196 V CB 0.657 32.521 31.823 0.068 0.000 1.000 196 V HN 1.001 nan 8.190 nan 0.000 0.433 197 A N 4.048 126.895 122.820 0.045 0.000 2.606 197 A HA 0.991 5.303 4.320 -0.012 0.000 0.293 197 A C -0.360 177.211 177.584 -0.022 0.000 1.082 197 A CA -0.275 51.718 52.037 -0.075 0.000 0.685 197 A CB 2.229 21.070 19.000 -0.265 0.000 1.284 197 A HN 0.922 nan 8.150 nan 0.000 0.408 198 S N -0.334 115.333 115.700 -0.055 0.000 2.745 198 S HA 0.734 5.197 4.470 -0.012 0.000 0.306 198 S C 1.105 175.661 174.600 -0.073 0.000 1.137 198 S CA -0.003 58.177 58.200 -0.033 0.000 0.900 198 S CB 1.252 64.443 63.200 -0.015 0.000 1.176 198 S HN 2.105 nan 8.310 nan 0.000 0.520 199 A N 0.494 123.280 122.820 -0.057 0.000 1.948 199 A HA 0.125 4.438 4.320 -0.012 0.000 0.220 199 A C 1.902 179.451 177.584 -0.059 0.000 1.177 199 A CA 1.927 53.924 52.037 -0.066 0.000 0.636 199 A CB -1.565 17.407 19.000 -0.047 0.000 0.815 199 A HN 1.235 nan 8.150 nan 0.000 0.449 200 G N -1.248 107.525 108.800 -0.045 0.000 2.838 200 G HA2 0.356 4.309 3.960 -0.012 0.000 0.210 200 G HA3 0.356 4.309 3.960 -0.012 0.000 0.210 200 G C 0.577 175.454 174.900 -0.038 0.000 1.153 200 G CA 0.451 45.529 45.100 -0.036 0.000 0.778 200 G HN 0.845 nan 8.290 nan 0.000 0.539 201 R N -1.387 119.082 120.500 -0.051 0.000 2.741 201 R HA 0.489 4.822 4.340 -0.012 0.000 0.276 201 R C -1.868 174.383 176.300 -0.081 0.000 1.028 201 R CA -0.987 55.080 56.100 -0.055 0.000 0.865 201 R CB 0.417 30.698 30.300 -0.032 0.000 1.268 201 R HN -0.071 nan 8.270 nan 0.000 0.475 202 I N 2.185 122.694 120.570 -0.102 0.000 2.312 202 I HA 0.171 4.334 4.170 -0.012 0.000 0.290 202 I C 0.316 176.398 176.117 -0.059 0.000 1.008 202 I CA -0.475 60.749 61.300 -0.126 0.000 1.226 202 I CB 1.835 39.681 38.000 -0.255 0.000 1.371 202 I HN 0.751 nan 8.210 nan 0.000 0.468 203 E N 4.350 124.536 120.200 -0.023 0.000 2.112 203 E HA 0.060 4.402 4.350 -0.012 0.000 0.190 203 E C 0.437 177.061 176.600 0.039 0.000 0.979 203 E CA 0.812 57.218 56.400 0.011 0.000 0.814 203 E CB 0.294 30.002 29.700 0.014 0.000 0.762 203 E HN 0.429 nan 8.360 nan 0.000 0.460 204 R N -0.248 120.281 120.500 0.048 0.000 2.579 204 R HA 0.258 4.591 4.340 -0.012 0.000 0.260 204 R C -1.829 174.540 176.300 0.115 0.000 1.103 204 R CA -0.328 55.825 56.100 0.089 0.000 0.942 204 R CB 1.257 31.601 30.300 0.073 0.000 1.251 204 R HN -0.022 nan 8.270 nan 0.000 0.450 205 E N 2.520 122.829 120.200 0.182 0.000 2.281 205 E HA 0.323 4.666 4.350 -0.012 0.000 0.266 205 E C -1.526 175.181 176.600 0.177 0.000 0.893 205 E CA -0.497 56.027 56.400 0.207 0.000 0.798 205 E CB 1.772 31.660 29.700 0.314 0.000 1.245 205 E HN 0.699 nan 8.360 nan 0.000 0.410 206 T N -0.810 113.833 114.554 0.148 0.000 2.888 206 T HA 0.494 4.837 4.350 -0.012 0.000 0.288 206 T C -0.077 174.706 174.700 0.138 0.000 1.063 206 T CA -0.785 61.386 62.100 0.119 0.000 1.010 206 T CB 1.128 70.057 68.868 0.102 0.000 1.214 206 T HN 0.134 nan 8.240 nan 0.000 0.533 207 V N 1.529 121.510 119.914 0.111 0.000 2.673 207 V HA 0.112 4.224 4.120 -0.012 0.000 0.303 207 V C 0.145 176.366 176.094 0.211 0.000 1.046 207 V CA -0.445 61.933 62.300 0.131 0.000 1.126 207 V CB -0.139 31.724 31.823 0.066 0.000 0.934 207 V HN 0.860 nan 8.190 nan 0.000 0.487 208 W N 7.385 128.719 121.300 0.056 0.000 2.446 208 W HA 0.352 5.005 4.660 -0.011 0.000 0.316 208 W C 0.024 176.575 176.519 0.052 0.000 1.376 208 W CA -0.631 56.750 57.345 0.059 0.000 1.300 208 W CB -0.128 29.373 29.460 0.069 0.000 1.351 208 W HN 0.634 nan 8.180 nan 0.000 0.530 209 N N 5.346 124.044 118.700 -0.004 0.000 2.629 209 N HA 0.076 4.808 4.740 -0.012 0.000 0.277 209 N C -1.203 174.274 175.510 -0.056 0.000 1.188 209 N CA -0.181 52.738 53.050 -0.218 0.000 0.835 209 N CB 0.909 39.339 38.487 -0.095 0.000 1.420 209 N HN 0.379 nan 8.380 nan 0.000 0.542 210 D N 2.025 122.368 120.400 -0.094 0.000 2.501 210 D HA 0.318 4.950 4.640 -0.012 0.000 0.226 210 D C 1.028 177.331 176.300 0.006 0.000 1.198 210 D CA 0.439 54.477 54.000 0.063 0.000 0.830 210 D CB 0.210 41.151 40.800 0.234 0.000 1.014 210 D HN 0.891 nan 8.370 nan 0.000 0.496 211 G N 1.659 110.427 108.800 -0.053 0.000 2.782 211 G HA2 -0.246 3.706 3.960 -0.012 0.000 0.228 211 G HA3 -0.246 3.706 3.960 -0.012 0.000 0.228 211 G C -1.903 172.968 174.900 -0.047 0.000 1.372 211 G CA -0.709 44.367 45.100 -0.039 0.000 0.862 211 G HN 0.001 nan 8.290 nan 0.000 0.547 212 P HA -0.017 nan 4.420 nan 0.000 0.216 212 P C 1.191 178.489 177.300 -0.004 0.000 1.153 212 P CA 1.879 64.967 63.100 -0.020 0.000 0.858 212 P CB -0.009 31.686 31.700 -0.008 0.000 0.789 213 D N -1.615 118.791 120.400 0.010 0.000 2.234 213 D HA -0.004 4.629 4.640 -0.012 0.000 0.205 213 D C 2.033 178.365 176.300 0.053 0.000 0.962 213 D CA 1.354 55.371 54.000 0.028 0.000 0.855 213 D CB -0.830 39.987 40.800 0.028 0.000 0.951 213 D HN 0.205 nan 8.370 nan 0.000 0.500 214 G N -1.008 107.831 108.800 0.064 0.000 3.044 214 G HA2 0.440 4.393 3.960 -0.012 0.000 0.223 214 G HA3 0.440 4.393 3.960 -0.012 0.000 0.223 214 G C 0.745 175.767 174.900 0.203 0.000 1.123 214 G CA 0.299 45.484 45.100 0.142 0.000 0.765 214 G HN 0.530 nan 8.290 nan 0.000 0.546 215 G N -1.090 107.715 108.800 0.009 0.000 2.730 215 G HA2 0.310 4.262 3.960 -0.012 0.000 0.686 215 G HA3 0.310 4.262 3.960 -0.012 0.000 0.686 215 G C -0.467 173.888 174.900 -0.908 0.000 1.343 215 G CA 0.083 45.055 45.100 -0.213 0.000 0.826 215 G HN 1.311 nan 8.290 nan 0.000 0.582 216 S N -1.484 113.430 115.700 -1.310 0.000 2.547 216 S HA 0.728 5.190 4.470 -0.012 0.000 0.270 216 S C 0.064 174.066 174.600 -0.996 0.000 1.150 216 S CA 0.875 58.198 58.200 -1.462 0.000 0.850 216 S CB 1.749 64.585 63.200 -0.608 0.000 1.118 216 S HN 2.061 nan 8.310 nan 0.000 0.461 217 T N 2.114 116.377 114.554 -0.485 0.000 2.940 217 T HA 0.460 4.803 4.350 -0.012 0.000 0.309 217 T C 0.856 175.565 174.700 0.016 0.000 1.056 217 T CA 0.576 62.691 62.100 0.026 0.000 1.137 217 T CB -0.249 68.752 68.868 0.222 0.000 0.976 217 T HN 0.906 nan 8.240 nan 0.000 0.547 218 G N 1.501 110.360 108.800 0.099 0.000 2.569 218 G HA2 0.570 4.523 3.960 -0.012 0.000 0.249 218 G HA3 0.570 4.523 3.960 -0.012 0.000 0.249 218 G C 0.154 175.126 174.900 0.119 0.000 1.216 218 G CA -0.086 45.087 45.100 0.121 0.000 0.845 218 G HN 1.176 nan 8.290 nan 0.000 0.568 219 G N -1.608 107.274 108.800 0.136 0.000 2.384 219 G HA2 0.707 4.660 3.960 -0.012 0.000 0.300 219 G HA3 0.707 4.660 3.960 -0.012 0.000 0.300 219 G C -0.274 174.673 174.900 0.079 0.000 1.582 219 G CA 0.415 45.568 45.100 0.088 0.000 0.875 219 G HN 2.073 nan 8.290 nan 0.000 0.628 220 G N -1.719 107.034 108.800 -0.078 0.000 2.441 220 G HA2 0.568 4.521 3.960 -0.012 0.000 0.222 220 G HA3 0.568 4.521 3.960 -0.012 0.000 0.222 220 G C -1.746 173.005 174.900 -0.248 0.000 1.254 220 G CA 0.474 45.334 45.100 -0.400 0.000 0.959 220 G HN 1.701 nan 8.290 nan 0.000 0.474 221 V N 0.939 120.779 119.914 -0.123 0.000 2.525 221 V HA 0.652 4.764 4.120 -0.012 0.000 0.299 221 V C 0.597 176.743 176.094 0.087 0.000 1.034 221 V CA -0.295 61.996 62.300 -0.016 0.000 0.863 221 V CB 1.246 33.054 31.823 -0.024 0.000 0.999 221 V HN 1.053 nan 8.190 nan 0.000 0.423 222 S N 3.597 119.361 115.700 0.107 0.000 2.560 222 S HA 0.157 4.619 4.470 -0.012 0.000 0.284 222 S C 1.056 175.720 174.600 0.105 0.000 1.327 222 S CA -0.028 58.270 58.200 0.163 0.000 1.055 222 S CB 0.412 63.767 63.200 0.258 0.000 0.868 222 S HN 0.798 nan 8.310 nan 0.000 0.506 223 R N 3.378 123.936 120.500 0.097 0.000 2.312 223 R HA 0.290 4.623 4.340 -0.012 0.000 0.205 223 R C 1.173 177.462 176.300 -0.019 0.000 0.904 223 R CA 0.430 56.558 56.100 0.047 0.000 1.052 223 R CB -0.005 30.334 30.300 0.065 0.000 1.014 223 R HN 0.780 nan 8.270 nan 0.000 0.503 224 I N -0.652 119.878 120.570 -0.067 0.000 2.947 224 I HA 0.109 4.271 4.170 -0.012 0.000 0.263 224 I C -0.136 175.738 176.117 -0.404 0.000 1.130 224 I CA 0.107 61.231 61.300 -0.292 0.000 1.448 224 I CB 0.312 38.015 38.000 -0.494 0.000 1.222 224 I HN -0.097 nan 8.210 nan 0.000 0.453 225 F N 2.443 122.401 119.950 0.013 0.000 2.405 225 F HA 0.358 4.878 4.527 -0.012 0.000 0.355 225 F C -2.160 173.603 175.800 -0.062 0.000 1.121 225 F CA -2.459 55.534 58.000 -0.012 0.000 1.112 225 F CB 0.177 39.182 39.000 0.008 0.000 1.126 225 F HN -0.260 nan 8.300 nan 0.000 0.481 226 P HA -0.041 nan 4.420 nan 0.000 0.271 226 P C -0.613 176.626 177.300 -0.103 0.000 1.233 226 P CA -0.418 62.668 63.100 -0.024 0.000 0.789 226 P CB 0.579 32.257 31.700 -0.036 0.000 0.951 227 L N 4.002 125.121 121.223 -0.172 0.000 2.534 227 L HA 0.210 4.542 4.340 -0.012 0.000 0.271 227 L C -2.237 174.381 176.870 -0.420 0.000 1.178 227 L CA -1.247 53.410 54.840 -0.306 0.000 0.907 227 L CB -0.686 41.207 42.059 -0.277 0.000 1.164 227 L HN 0.276 nan 8.230 nan 0.000 0.482 228 P HA 0.152 nan 4.420 nan 0.000 0.271 228 P C 0.496 177.296 177.300 -0.832 0.000 1.218 228 P CA -0.032 62.526 63.100 -0.904 0.000 0.780 228 P CB 0.791 31.422 31.700 -1.781 0.000 0.901 229 S N 2.253 117.624 115.700 -0.549 0.000 2.374 229 S HA -0.186 4.277 4.470 -0.012 0.000 0.227 229 S C 1.585 176.005 174.600 -0.300 0.000 1.037 229 S CA 1.045 59.054 58.200 -0.318 0.000 1.024 229 S CB -1.300 61.824 63.200 -0.127 0.000 0.861 229 S HN 0.705 nan 8.310 nan 0.000 0.456 230 W N 1.121 122.305 121.300 -0.193 0.000 2.825 230 W HA 0.237 4.890 4.660 -0.012 0.000 0.243 230 W C 1.554 177.862 176.519 -0.353 0.000 1.293 230 W CA 0.488 57.701 57.345 -0.219 0.000 1.403 230 W CB -0.610 28.718 29.460 -0.220 0.000 1.134 230 W HN 0.434 nan 8.180 nan 0.000 0.666 231 Q N 0.920 120.284 119.800 -0.726 0.000 2.247 231 Q HA 0.010 4.343 4.340 -0.012 0.000 0.211 231 Q C 1.424 177.122 176.000 -0.503 0.000 0.861 231 Q CA -0.003 55.330 55.803 -0.785 0.000 0.949 231 Q CB 0.210 28.163 28.738 -1.309 0.000 1.115 231 Q HN 0.317 nan 8.270 nan 0.000 0.507 232 E N -0.015 119.969 120.200 -0.360 0.000 2.409 232 E HA -0.113 4.230 4.350 -0.012 0.000 0.198 232 E C 1.136 177.640 176.600 -0.160 0.000 1.024 232 E CA 0.494 56.743 56.400 -0.252 0.000 0.861 232 E CB 0.248 29.831 29.700 -0.196 0.000 0.788 232 E HN 0.205 nan 8.360 nan 0.000 0.521 233 R N -0.126 120.309 120.500 -0.108 0.000 2.334 233 R HA 0.184 4.517 4.340 -0.012 0.000 0.216 233 R C 1.643 177.930 176.300 -0.022 0.000 0.905 233 R CA 0.265 56.340 56.100 -0.041 0.000 1.064 233 R CB 0.450 30.754 30.300 0.006 0.000 1.046 233 R HN -0.004 nan 8.270 nan 0.000 0.508 234 A N 0.946 123.718 122.820 -0.081 0.000 2.208 234 A HA -0.018 4.294 4.320 -0.012 0.000 0.209 234 A C 0.206 177.767 177.584 -0.038 0.000 1.161 234 A CA 0.233 52.234 52.037 -0.059 0.000 0.782 234 A CB -0.346 18.465 19.000 -0.314 0.000 0.816 234 A HN 0.522 nan 8.150 nan 0.000 0.477 235 N N -1.232 117.419 118.700 -0.081 0.000 2.740 235 N HA -0.130 4.603 4.740 -0.012 0.000 0.248 235 N C -0.506 174.994 175.510 -0.016 0.000 1.062 235 N CA 0.327 53.361 53.050 -0.026 0.000 0.704 235 N CB -1.515 37.000 38.487 0.047 0.000 0.968 235 N HN 0.222 nan 8.380 nan 0.000 0.547 236 V N 0.999 120.783 119.914 -0.218 0.000 2.673 236 V HA 0.161 4.274 4.120 -0.012 0.000 0.303 236 V C -0.691 175.369 176.094 -0.057 0.000 1.046 236 V CA -0.500 61.651 62.300 -0.249 0.000 1.126 236 V CB 0.293 31.784 31.823 -0.554 0.000 0.934 236 V HN 0.194 nan 8.190 nan 0.000 0.487 237 P HA 0.436 nan 4.420 nan 0.000 0.279 237 P C -2.729 174.586 177.300 0.025 0.000 1.276 237 P CA -1.742 61.388 63.100 0.051 0.000 0.801 237 P CB 0.525 32.294 31.700 0.116 0.000 1.127 238 P HA 0.047 nan 4.420 nan 0.000 0.274 238 P C 0.191 177.546 177.300 0.091 0.000 1.256 238 P CA -0.159 62.962 63.100 0.034 0.000 0.795 238 P CB 0.319 32.035 31.700 0.026 0.000 1.038 239 S N -0.234 115.522 115.700 0.093 0.000 2.563 239 S HA 0.169 4.631 4.470 -0.012 0.000 0.284 239 S C 1.461 176.161 174.600 0.166 0.000 1.331 239 S CA 0.119 58.420 58.200 0.169 0.000 1.047 239 S CB -0.250 63.028 63.200 0.130 0.000 0.859 239 S HN 0.494 nan 8.310 nan 0.000 0.514 240 A N 4.266 127.197 122.820 0.184 0.000 2.208 240 A HA 0.163 4.476 4.320 -0.012 0.000 0.209 240 A C 0.791 178.426 177.584 0.084 0.000 1.161 240 A CA 0.129 52.150 52.037 -0.027 0.000 0.782 240 A CB -0.704 17.954 19.000 -0.569 0.000 0.816 240 A HN 0.895 nan 8.150 nan 0.000 0.477 241 N N 0.916 119.706 118.700 0.151 0.000 2.508 241 N HA 0.290 5.023 4.740 -0.012 0.000 0.264 241 N C -2.790 172.764 175.510 0.072 0.000 1.216 241 N CA -1.316 51.810 53.050 0.127 0.000 0.943 241 N CB 0.342 38.884 38.487 0.091 0.000 1.113 241 N HN -0.002 nan 8.380 nan 0.000 0.447 242 P HA -0.011 nan 4.420 nan 0.000 0.261 242 P C 0.633 177.951 177.300 0.030 0.000 1.183 242 P CA 0.913 64.033 63.100 0.034 0.000 0.761 242 P CB 0.439 32.154 31.700 0.024 0.000 0.785 243 G N 3.539 112.354 108.800 0.026 0.000 2.316 243 G HA2 -0.102 3.850 3.960 -0.012 0.000 0.203 243 G HA3 -0.102 3.850 3.960 -0.012 0.000 0.203 243 G C 0.597 175.510 174.900 0.023 0.000 0.999 243 G CA 0.310 45.422 45.100 0.021 0.000 0.649 243 G HN 0.794 nan 8.290 nan 0.000 0.489 244 A N 0.032 122.872 122.820 0.033 0.000 2.500 244 A HA 0.248 4.561 4.320 -0.012 0.000 0.296 244 A C 1.860 179.460 177.584 0.027 0.000 1.469 244 A CA 1.878 53.938 52.037 0.038 0.000 0.793 244 A CB -1.488 17.530 19.000 0.030 0.000 1.042 244 A HN 2.377 nan 8.150 nan 0.000 0.409 245 G N -0.306 108.510 108.800 0.025 0.000 2.664 245 G HA2 0.455 4.408 3.960 -0.012 0.000 0.242 245 G HA3 0.455 4.408 3.960 -0.012 0.000 0.242 245 G C 0.348 175.249 174.900 0.003 0.000 1.225 245 G CA 0.576 45.682 45.100 0.010 0.000 0.849 245 G HN 1.445 nan 8.290 nan 0.000 0.581 246 S N -0.645 115.043 115.700 -0.019 0.000 2.586 246 S HA 0.767 5.230 4.470 -0.012 0.000 0.274 246 S C 0.397 174.969 174.600 -0.047 0.000 1.281 246 S CA 0.294 58.469 58.200 -0.042 0.000 1.035 246 S CB 0.910 64.073 63.200 -0.062 0.000 0.962 246 S HN 1.489 nan 8.310 nan 0.000 0.512 247 G N 2.745 111.504 108.800 -0.070 0.000 2.559 247 G HA2 0.370 4.323 3.960 -0.012 0.000 0.291 247 G HA3 0.370 4.323 3.960 -0.012 0.000 0.291 247 G C -1.405 173.428 174.900 -0.112 0.000 1.424 247 G CA -0.950 44.115 45.100 -0.057 0.000 0.786 247 G HN 0.716 nan 8.290 nan 0.000 0.485 248 R N 0.364 120.819 120.500 -0.075 0.000 2.484 248 R HA 0.293 4.626 4.340 -0.012 0.000 0.293 248 R C 0.520 176.762 176.300 -0.097 0.000 1.023 248 R CA 0.378 56.387 56.100 -0.152 0.000 1.037 248 R CB 0.072 30.333 30.300 -0.065 0.000 0.951 248 R HN 0.720 nan 8.270 nan 0.000 0.418 249 G N 2.858 111.533 108.800 -0.208 0.000 2.372 249 G HA2 0.424 4.377 3.960 -0.012 0.000 0.283 249 G HA3 0.424 4.377 3.960 -0.012 0.000 0.283 249 G C -0.824 174.258 174.900 0.303 0.000 1.177 249 G CA -0.525 44.562 45.100 -0.023 0.000 0.842 249 G HN 0.439 nan 8.290 nan 0.000 0.503 250 V N 5.013 125.148 119.914 0.369 0.000 2.604 250 V HA 0.538 4.650 4.120 -0.012 0.000 0.305 250 V C -1.816 174.408 176.094 0.217 0.000 1.043 250 V CA -1.370 61.108 62.300 0.298 0.000 0.888 250 V CB 2.425 34.358 31.823 0.184 0.000 0.995 250 V HN 0.714 nan 8.190 nan 0.000 0.429 251 P HA 0.420 nan 4.420 nan 0.000 0.310 251 P C -0.450 177.056 177.300 0.343 0.000 1.309 251 P CA -0.239 62.980 63.100 0.198 0.000 0.769 251 P CB 1.930 33.697 31.700 0.111 0.000 1.327 252 D N -1.575 119.006 120.400 0.302 0.000 2.338 252 D HA 0.097 4.730 4.640 -0.012 0.000 0.224 252 D C 0.747 177.107 176.300 0.101 0.000 0.967 252 D CA 1.112 55.340 54.000 0.381 0.000 0.896 252 D CB 0.509 41.508 40.800 0.331 0.000 1.028 252 D HN 0.259 nan 8.370 nan 0.000 0.493 253 V N -2.656 117.303 119.914 0.074 0.000 3.165 253 V HA 0.931 5.044 4.120 -0.012 0.000 0.309 253 V C -1.393 174.781 176.094 0.134 0.000 1.267 253 V CA -1.027 61.285 62.300 0.021 0.000 1.067 253 V CB 1.859 33.685 31.823 0.004 0.000 1.082 253 V HN 0.066 nan 8.190 nan 0.000 0.451 254 A N -0.658 122.274 122.820 0.187 0.000 2.606 254 A HA 1.062 5.375 4.320 -0.012 0.000 0.293 254 A C -0.246 177.549 177.584 0.352 0.000 1.082 254 A CA -0.126 52.064 52.037 0.254 0.000 0.685 254 A CB 1.508 20.585 19.000 0.130 0.000 1.284 254 A HN 2.446 nan 8.150 nan 0.000 0.408 255 G N -0.239 108.730 108.800 0.282 0.000 2.682 255 G HA2 0.478 4.431 3.960 -0.012 0.000 0.290 255 G HA3 0.478 4.431 3.960 -0.012 0.000 0.290 255 G C -0.956 174.098 174.900 0.256 0.000 1.425 255 G CA -0.753 44.522 45.100 0.293 0.000 0.807 255 G HN 0.971 nan 8.290 nan 0.000 0.482 256 N N -0.248 118.657 118.700 0.341 0.000 2.301 256 N HA 0.317 5.050 4.740 -0.012 0.000 0.267 256 N C 0.778 176.369 175.510 0.135 0.000 1.304 256 N CA 1.155 54.302 53.050 0.161 0.000 0.851 256 N CB 1.050 39.531 38.487 -0.009 0.000 1.070 256 N HN 0.791 nan 8.380 nan 0.000 0.483 257 A N 2.827 125.619 122.820 -0.048 0.000 2.425 257 A HA 0.097 4.409 4.320 -0.012 0.000 0.201 257 A C 0.153 177.228 177.584 -0.849 0.000 1.431 257 A CA -0.316 51.542 52.037 -0.298 0.000 1.066 257 A CB -0.060 18.787 19.000 -0.255 0.000 1.318 257 A HN 0.649 nan 8.150 nan 0.000 0.534 258 D N 1.276 121.218 120.400 -0.764 0.000 2.434 258 D HA 0.182 4.815 4.640 -0.012 0.000 0.252 258 D C -1.704 174.322 176.300 -0.455 0.000 1.185 258 D CA -1.400 52.058 54.000 -0.903 0.000 0.886 258 D CB 1.306 41.938 40.800 -0.280 0.000 1.148 258 D HN 0.021 nan 8.370 nan 0.000 0.483 259 P HA -0.086 nan 4.420 nan 0.000 0.219 259 P C 0.743 177.983 177.300 -0.100 0.000 1.146 259 P CA 1.153 64.159 63.100 -0.158 0.000 0.808 259 P CB 0.198 31.863 31.700 -0.058 0.000 0.779 260 A N -0.836 121.945 122.820 -0.066 0.000 2.172 260 A HA -0.036 4.277 4.320 -0.012 0.000 0.216 260 A C 1.312 178.839 177.584 -0.096 0.000 1.154 260 A CA 1.733 53.743 52.037 -0.046 0.000 0.701 260 A CB -1.162 17.846 19.000 0.014 0.000 0.789 260 A HN 0.315 nan 8.150 nan 0.000 0.465 261 T N -3.775 110.702 114.554 -0.127 0.000 3.748 261 T HA 0.505 4.847 4.350 -0.012 0.000 0.281 261 T C 0.583 175.174 174.700 -0.182 0.000 0.977 261 T CA 0.171 62.168 62.100 -0.171 0.000 1.056 261 T CB -0.008 68.845 68.868 -0.026 0.000 1.138 261 T HN 0.383 nan 8.240 nan 0.000 0.498 262 G N 0.627 109.308 108.800 -0.200 0.000 2.516 262 G HA2 0.505 4.458 3.960 -0.012 0.000 0.276 262 G HA3 0.505 4.458 3.960 -0.012 0.000 0.276 262 G C -1.026 173.719 174.900 -0.258 0.000 1.390 262 G CA -0.822 44.167 45.100 -0.185 0.000 1.050 262 G HN 0.494 nan 8.290 nan 0.000 0.519 263 Y N -0.255 120.026 120.300 -0.032 0.000 2.328 263 Y HA 0.299 4.843 4.550 -0.010 0.000 0.337 263 Y C 0.708 176.603 175.900 -0.008 0.000 1.008 263 Y CA -0.572 57.530 58.100 0.002 0.000 1.129 263 Y CB 1.449 39.894 38.460 -0.025 0.000 1.185 263 Y HN 0.366 nan 8.280 nan 0.000 0.476 264 E N 4.445 124.729 120.200 0.140 0.000 2.259 264 E HA 0.404 4.746 4.350 -0.012 0.000 0.281 264 E C -1.217 175.497 176.600 0.189 0.000 1.037 264 E CA -0.147 56.322 56.400 0.115 0.000 0.854 264 E CB 0.713 30.467 29.700 0.090 0.000 1.051 264 E HN 0.580 nan 8.360 nan 0.000 0.409 265 V N 0.936 120.888 119.914 0.063 0.000 3.181 265 V HA 0.568 4.681 4.120 -0.012 0.000 0.308 265 V C -0.671 175.333 176.094 -0.149 0.000 1.214 265 V CA -1.069 61.124 62.300 -0.178 0.000 1.053 265 V CB 1.931 33.582 31.823 -0.287 0.000 1.069 265 V HN 0.296 nan 8.190 nan 0.000 0.441 266 V N 2.519 122.242 119.914 -0.317 0.000 2.350 266 V HA 0.563 4.676 4.120 -0.012 0.000 0.285 266 V C -0.762 175.236 176.094 -0.160 0.000 1.014 266 V CA -0.104 62.121 62.300 -0.126 0.000 0.831 266 V CB 1.052 32.869 31.823 -0.009 0.000 1.000 266 V HN 0.701 nan 8.190 nan 0.000 0.433 267 I N 4.265 124.779 120.570 -0.093 0.000 2.355 267 I HA 0.498 4.660 4.170 -0.012 0.000 0.288 267 I C 0.186 176.284 176.117 -0.032 0.000 0.999 267 I CA -0.187 61.072 61.300 -0.069 0.000 1.163 267 I CB 1.283 39.247 38.000 -0.059 0.000 1.316 267 I HN 0.534 nan 8.210 nan 0.000 0.454 268 D N 5.576 125.966 120.400 -0.017 0.000 2.701 268 D HA -0.199 4.434 4.640 -0.012 0.000 0.235 268 D C 1.298 177.595 176.300 -0.005 0.000 1.155 268 D CA 1.709 55.707 54.000 -0.003 0.000 0.649 268 D CB -1.051 39.749 40.800 -0.000 0.000 1.050 268 D HN 1.136 nan 8.370 nan 0.000 0.425 269 G N -0.340 108.457 108.800 -0.006 0.000 2.205 269 G HA2 -0.368 3.585 3.960 -0.012 0.000 0.261 269 G HA3 -0.368 3.585 3.960 -0.012 0.000 0.261 269 G C 0.125 175.024 174.900 -0.002 0.000 0.980 269 G CA 0.491 45.591 45.100 -0.001 0.000 0.632 269 G HN 0.640 nan 8.290 nan 0.000 0.533 270 E N 1.116 121.311 120.200 -0.008 0.000 2.156 270 E HA 0.526 4.869 4.350 -0.012 0.000 0.279 270 E C -0.392 176.203 176.600 -0.009 0.000 0.965 270 E CA -0.350 56.046 56.400 -0.007 0.000 0.789 270 E CB 0.662 30.356 29.700 -0.010 0.000 1.098 270 E HN 0.068 nan 8.360 nan 0.000 0.397 271 T N 3.551 118.106 114.554 0.002 0.000 2.761 271 T HA 0.272 4.615 4.350 -0.012 0.000 0.296 271 T C -0.199 174.501 174.700 0.001 0.000 0.934 271 T CA 0.081 62.188 62.100 0.011 0.000 1.091 271 T CB 1.176 70.058 68.868 0.022 0.000 0.896 271 T HN 0.520 nan 8.240 nan 0.000 0.515 272 T N 1.962 116.514 114.554 -0.003 0.000 2.648 272 T HA 0.592 4.934 4.350 -0.012 0.000 0.304 272 T C -1.639 173.056 174.700 -0.008 0.000 1.312 272 T CA -0.484 61.610 62.100 -0.010 0.000 1.023 272 T CB 1.178 70.036 68.868 -0.018 0.000 1.612 272 T HN 0.274 nan 8.240 nan 0.000 0.487 273 V N 2.079 121.985 119.914 -0.013 0.000 2.604 273 V HA 0.685 4.798 4.120 -0.012 0.000 0.305 273 V C -0.537 175.552 176.094 -0.008 0.000 1.043 273 V CA -0.617 61.678 62.300 -0.009 0.000 0.888 273 V CB 1.449 33.253 31.823 -0.032 0.000 0.995 273 V HN 0.704 nan 8.190 nan 0.000 0.429 274 I N 2.585 123.165 120.570 0.015 0.000 2.730 274 I HA 0.806 4.969 4.170 -0.012 0.000 0.298 274 I C 0.519 176.661 176.117 0.042 0.000 1.089 274 I CA -0.331 60.968 61.300 -0.001 0.000 1.041 274 I CB 2.523 40.501 38.000 -0.036 0.000 1.235 274 I HN 0.771 nan 8.210 nan 0.000 0.423 275 G N 2.055 110.833 108.800 -0.036 0.000 3.183 275 G HA2 0.819 4.772 3.960 -0.012 0.000 0.247 275 G HA3 0.819 4.772 3.960 -0.012 0.000 0.247 275 G C -0.452 174.333 174.900 -0.192 0.000 1.211 275 G CA -0.569 44.473 45.100 -0.096 0.000 0.835 275 G HN 1.123 nan 8.290 nan 0.000 0.604 276 G N -2.336 106.208 108.800 -0.426 0.000 2.663 276 G HA2 0.287 4.239 3.960 -0.012 0.000 0.686 276 G HA3 0.287 4.239 3.960 -0.012 0.000 0.686 276 G C 0.839 175.654 174.900 -0.140 0.000 1.246 276 G CA 0.556 45.490 45.100 -0.277 0.000 0.795 276 G HN 1.814 nan 8.290 nan 0.000 0.627 277 T N -1.544 113.065 114.554 0.093 0.000 2.977 277 T HA -0.027 4.315 4.350 -0.012 0.000 0.271 277 T C 2.436 177.129 174.700 -0.012 0.000 1.105 277 T CA 2.184 64.336 62.100 0.088 0.000 1.116 277 T CB -0.177 68.808 68.868 0.194 0.000 0.878 277 T HN 0.971 nan 8.240 nan 0.000 0.509 278 S N 1.734 117.408 115.700 -0.043 0.000 2.407 278 S HA -0.066 4.396 4.470 -0.012 0.000 0.235 278 S C 2.433 176.934 174.600 -0.165 0.000 1.036 278 S CA 1.160 59.295 58.200 -0.108 0.000 1.013 278 S CB -0.673 62.433 63.200 -0.158 0.000 0.820 278 S HN 0.832 nan 8.310 nan 0.000 0.476 279 A N 0.370 123.050 122.820 -0.233 0.000 2.072 279 A HA 0.115 4.427 4.320 -0.012 0.000 0.216 279 A C 2.168 179.526 177.584 -0.376 0.000 1.156 279 A CA 0.694 52.482 52.037 -0.414 0.000 0.701 279 A CB -0.334 18.230 19.000 -0.728 0.000 0.816 279 A HN 0.364 nan 8.150 nan 0.000 0.458 280 V N -0.143 119.615 119.914 -0.260 0.000 2.453 280 V HA -0.172 3.941 4.120 -0.012 0.000 0.247 280 V C 2.974 178.874 176.094 -0.322 0.000 1.048 280 V CA 1.635 63.726 62.300 -0.348 0.000 1.049 280 V CB -1.162 30.529 31.823 -0.219 0.000 0.672 280 V HN 0.562 nan 8.190 nan 0.000 0.457 281 A N 0.783 123.524 122.820 -0.131 0.000 1.858 281 A HA -0.094 4.219 4.320 -0.012 0.000 0.216 281 A C 0.569 178.138 177.584 -0.025 0.000 1.190 281 A CA 1.958 53.977 52.037 -0.029 0.000 0.617 281 A CB -1.854 17.155 19.000 0.014 0.000 0.827 281 A HN 0.523 nan 8.150 nan 0.000 0.443 282 P HA -0.130 nan 4.420 nan 0.000 0.216 282 P C 1.712 179.011 177.300 -0.002 0.000 1.153 282 P CA 0.909 63.991 63.100 -0.029 0.000 0.848 282 P CB -0.102 31.553 31.700 -0.075 0.000 0.787 283 L N -1.432 119.735 121.223 -0.093 0.000 1.989 283 L HA -0.153 4.180 4.340 -0.012 0.000 0.211 283 L C 1.966 178.993 176.870 0.261 0.000 1.071 283 L CA 2.161 57.006 54.840 0.008 0.000 0.749 283 L CB -1.293 40.645 42.059 -0.202 0.000 0.890 283 L HN -0.152 nan 8.230 nan 0.000 0.431 284 F N -0.142 119.900 119.950 0.153 0.000 2.558 284 F HA 0.184 4.704 4.527 -0.012 0.000 0.298 284 F C 2.463 178.267 175.800 0.007 0.000 1.119 284 F CA 0.279 58.316 58.000 0.061 0.000 1.451 284 F CB -1.654 37.361 39.000 0.024 0.000 1.091 284 F HN 0.206 nan 8.300 nan 0.000 0.563 285 A N 0.265 123.199 122.820 0.189 0.000 1.933 285 A HA -0.017 4.296 4.320 -0.012 0.000 0.218 285 A C 2.497 180.138 177.584 0.096 0.000 1.175 285 A CA 1.673 53.775 52.037 0.108 0.000 0.628 285 A CB -1.085 17.961 19.000 0.077 0.000 0.814 285 A HN 0.254 nan 8.150 nan 0.000 0.444 286 A N -0.493 122.415 122.820 0.146 0.000 1.930 286 A HA 0.001 4.313 4.320 -0.012 0.000 0.217 286 A C 2.113 179.752 177.584 0.092 0.000 1.175 286 A CA 1.662 53.795 52.037 0.160 0.000 0.627 286 A CB -0.567 18.596 19.000 0.272 0.000 0.815 286 A HN 0.703 nan 8.150 nan 0.000 0.443 287 L N -0.002 121.216 121.223 -0.007 0.000 2.017 287 L HA -0.102 4.231 4.340 -0.012 0.000 0.208 287 L C 2.333 179.077 176.870 -0.210 0.000 1.073 287 L CA 1.995 56.601 54.840 -0.389 0.000 0.745 287 L CB -0.604 41.032 42.059 -0.704 0.000 0.894 287 L HN 0.136 nan 8.230 nan 0.000 0.432 288 V N 0.267 120.117 119.914 -0.107 0.000 2.407 288 V HA -0.285 3.827 4.120 -0.012 0.000 0.248 288 V C 2.838 178.902 176.094 -0.050 0.000 1.055 288 V CA 1.533 63.785 62.300 -0.080 0.000 1.049 288 V CB -1.437 30.364 31.823 -0.037 0.000 0.662 288 V HN 0.630 nan 8.190 nan 0.000 0.455 289 A N 0.127 122.936 122.820 -0.019 0.000 1.883 289 A HA -0.252 4.061 4.320 -0.012 0.000 0.217 289 A C 2.391 179.966 177.584 -0.015 0.000 1.186 289 A CA 1.975 54.010 52.037 -0.004 0.000 0.624 289 A CB -0.507 18.505 19.000 0.020 0.000 0.822 289 A HN 0.515 nan 8.150 nan 0.000 0.444 290 R N -0.682 119.804 120.500 -0.023 0.000 2.081 290 R HA -0.048 4.284 4.340 -0.012 0.000 0.235 290 R C 2.039 178.312 176.300 -0.045 0.000 1.131 290 R CA 1.565 57.651 56.100 -0.024 0.000 0.960 290 R CB -0.504 29.784 30.300 -0.020 0.000 0.856 290 R HN 0.583 nan 8.270 nan 0.000 0.436 291 I N 1.254 121.778 120.570 -0.076 0.000 2.179 291 I HA -0.274 3.889 4.170 -0.012 0.000 0.242 291 I C 1.696 177.780 176.117 -0.054 0.000 1.088 291 I CA 1.102 62.354 61.300 -0.079 0.000 1.357 291 I CB -0.365 37.568 38.000 -0.112 0.000 1.051 291 I HN 0.152 nan 8.210 nan 0.000 0.409 292 N N 0.625 119.299 118.700 -0.044 0.000 2.104 292 N HA -0.253 4.480 4.740 -0.012 0.000 0.190 292 N C 1.753 177.250 175.510 -0.022 0.000 1.024 292 N CA 1.163 54.196 53.050 -0.029 0.000 0.853 292 N CB -0.423 38.053 38.487 -0.019 0.000 1.008 292 N HN 0.447 nan 8.380 nan 0.000 0.424 293 Q N 0.711 120.499 119.800 -0.019 0.000 2.061 293 Q HA -0.199 4.134 4.340 -0.012 0.000 0.204 293 Q C 1.809 177.799 176.000 -0.016 0.000 0.984 293 Q CA 1.685 57.480 55.803 -0.013 0.000 0.846 293 Q CB -0.002 28.731 28.738 -0.009 0.000 0.902 293 Q HN 0.056 nan 8.270 nan 0.000 0.421 294 K N 0.517 120.904 120.400 -0.022 0.000 2.057 294 K HA -0.097 4.216 4.320 -0.012 0.000 0.207 294 K C 1.943 178.529 176.600 -0.023 0.000 1.049 294 K CA 1.366 57.639 56.287 -0.023 0.000 0.931 294 K CB -0.347 32.135 32.500 -0.030 0.000 0.714 294 K HN 0.315 nan 8.250 nan 0.000 0.440 295 L N -1.149 120.057 121.223 -0.027 0.000 2.291 295 L HA 0.093 4.426 4.340 -0.012 0.000 0.214 295 L C 1.478 178.337 176.870 -0.019 0.000 1.120 295 L CA 0.747 55.571 54.840 -0.026 0.000 0.799 295 L CB -0.484 41.556 42.059 -0.032 0.000 0.925 295 L HN 0.600 nan 8.230 nan 0.000 0.446 296 G N 1.141 109.932 108.800 -0.016 0.000 2.162 296 G HA2 -0.305 3.648 3.960 -0.012 0.000 0.260 296 G HA3 -0.305 3.648 3.960 -0.012 0.000 0.260 296 G C 0.201 175.095 174.900 -0.010 0.000 0.976 296 G CA 0.737 45.831 45.100 -0.011 0.000 0.655 296 G HN 0.541 nan 8.290 nan 0.000 0.533 297 K N -0.741 119.651 120.400 -0.012 0.000 2.546 297 K HA 0.645 4.958 4.320 -0.012 0.000 0.264 297 K C -3.329 173.263 176.600 -0.013 0.000 0.937 297 K CA -2.055 54.226 56.287 -0.010 0.000 0.833 297 K CB 2.830 35.324 32.500 -0.010 0.000 1.378 297 K HN 0.012 nan 8.250 nan 0.000 0.432 298 P HA -0.032 nan 4.420 nan 0.000 0.271 298 P C 1.125 178.416 177.300 -0.014 0.000 1.216 298 P CA -0.522 62.571 63.100 -0.011 0.000 0.771 298 P CB 1.312 33.009 31.700 -0.005 0.000 0.864 299 V N 0.614 120.515 119.914 -0.022 0.000 2.809 299 V HA 0.078 4.191 4.120 -0.012 0.000 0.256 299 V C 1.453 177.541 176.094 -0.010 0.000 1.080 299 V CA 1.317 63.600 62.300 -0.029 0.000 1.102 299 V CB -1.996 29.797 31.823 -0.050 0.000 0.705 299 V HN 0.891 nan 8.190 nan 0.000 0.475 300 G N 0.008 108.811 108.800 0.006 0.000 2.611 300 G HA2 -0.405 3.548 3.960 -0.012 0.000 0.301 300 G HA3 -0.405 3.548 3.960 -0.012 0.000 0.301 300 G C 0.026 174.978 174.900 0.087 0.000 1.233 300 G CA 0.613 45.736 45.100 0.038 0.000 0.993 300 G HN 1.015 nan 8.290 nan 0.000 0.553 301 Y N 1.281 121.550 120.300 -0.052 0.000 2.605 301 Y HA 0.422 4.965 4.550 -0.012 0.000 0.336 301 Y C 1.658 177.487 175.900 -0.118 0.000 1.111 301 Y CA -0.217 57.840 58.100 -0.071 0.000 1.422 301 Y CB 0.152 38.590 38.460 -0.036 0.000 1.193 301 Y HN 0.393 nan 8.280 nan 0.000 0.526 302 L N 5.300 126.406 121.223 -0.195 0.000 2.515 302 L HA -0.027 4.305 4.340 -0.012 0.000 0.223 302 L C 1.752 178.297 176.870 -0.542 0.000 1.079 302 L CA 0.180 54.833 54.840 -0.311 0.000 0.857 302 L CB -0.215 41.746 42.059 -0.164 0.000 1.050 302 L HN 0.745 nan 8.230 nan 0.000 0.476 303 N N 1.033 119.223 118.700 -0.849 0.000 2.036 303 N HA -0.229 4.504 4.740 -0.012 0.000 0.199 303 N C -1.022 173.845 175.510 -1.071 0.000 1.036 303 N CA 1.590 54.035 53.050 -1.009 0.000 0.870 303 N CB -1.112 36.446 38.487 -1.548 0.000 1.055 303 N HN 0.216 nan 8.380 nan 0.000 0.436 304 P HA -0.116 nan 4.420 nan 0.000 0.216 304 P C 1.273 178.399 177.300 -0.289 0.000 1.153 304 P CA 1.555 64.190 63.100 -0.774 0.000 0.858 304 P CB -0.087 31.237 31.700 -0.627 0.000 0.789 305 T N -0.360 114.017 114.554 -0.295 0.000 2.737 305 T HA -0.078 4.265 4.350 -0.012 0.000 0.265 305 T C 1.758 176.416 174.700 -0.070 0.000 1.038 305 T CA 1.027 63.041 62.100 -0.142 0.000 1.144 305 T CB -0.976 67.804 68.868 -0.147 0.000 0.866 305 T HN 0.051 nan 8.240 nan 0.000 0.434 306 L N -0.350 120.822 121.223 -0.086 0.000 2.079 306 L HA -0.139 4.194 4.340 -0.012 0.000 0.210 306 L C 2.189 179.024 176.870 -0.058 0.000 1.081 306 L CA 1.545 56.374 54.840 -0.018 0.000 0.752 306 L CB -0.639 41.391 42.059 -0.049 0.000 0.896 306 L HN 0.304 nan 8.230 nan 0.000 0.433 307 Y N 0.339 120.600 120.300 -0.064 0.000 2.578 307 Y HA -0.153 4.390 4.550 -0.012 0.000 0.297 307 Y C 2.066 177.973 175.900 0.011 0.000 1.176 307 Y CA 0.543 58.640 58.100 -0.005 0.000 1.315 307 Y CB -0.200 38.314 38.460 0.090 0.000 1.031 307 Y HN 0.424 nan 8.280 nan 0.000 0.524 308 Q N -1.090 118.770 119.800 0.100 0.000 2.194 308 Q HA 0.267 4.600 4.340 -0.012 0.000 0.214 308 Q C -0.303 175.722 176.000 0.042 0.000 0.838 308 Q CA 0.100 55.944 55.803 0.067 0.000 0.972 308 Q CB -0.104 28.666 28.738 0.052 0.000 1.131 308 Q HN 0.258 nan 8.270 nan 0.000 0.498 309 L N 2.606 123.859 121.223 0.050 0.000 2.439 309 L HA 0.451 4.784 4.340 -0.012 0.000 0.261 309 L C -1.706 175.203 176.870 0.065 0.000 1.153 309 L CA -2.226 52.646 54.840 0.053 0.000 0.808 309 L CB 0.190 42.296 42.059 0.080 0.000 1.126 309 L HN 0.148 nan 8.230 nan 0.000 0.460 310 P HA 0.155 nan 4.420 nan 0.000 0.274 310 P C -2.248 175.098 177.300 0.076 0.000 1.246 310 P CA -1.356 61.770 63.100 0.043 0.000 0.795 310 P CB 0.101 31.812 31.700 0.018 0.000 1.006 311 P HA -0.173 nan 4.420 nan 0.000 0.219 311 P C 1.031 178.381 177.300 0.083 0.000 1.146 311 P CA 1.444 64.595 63.100 0.084 0.000 0.808 311 P CB 0.001 31.729 31.700 0.047 0.000 0.779 312 E N 0.143 120.367 120.200 0.039 0.000 2.333 312 E HA -0.087 4.256 4.350 -0.012 0.000 0.198 312 E C 1.667 178.244 176.600 -0.037 0.000 1.007 312 E CA 0.805 57.211 56.400 0.011 0.000 0.845 312 E CB -1.601 28.096 29.700 -0.005 0.000 0.766 312 E HN 0.086 nan 8.360 nan 0.000 0.507 313 V N -0.335 119.531 119.914 -0.080 0.000 3.041 313 V HA 0.056 4.169 4.120 -0.012 0.000 0.260 313 V C 0.170 175.910 176.094 -0.591 0.000 1.105 313 V CA 0.840 62.941 62.300 -0.332 0.000 1.125 313 V CB -0.715 30.854 31.823 -0.424 0.000 0.730 313 V HN 0.141 nan 8.190 nan 0.000 0.479 314 F N -1.511 118.400 119.950 -0.065 0.000 2.593 314 F HA 0.502 5.021 4.527 -0.012 0.000 0.320 314 F C 0.158 175.961 175.800 0.004 0.000 1.060 314 F CA -1.061 56.901 58.000 -0.064 0.000 0.940 314 F CB 1.159 40.094 39.000 -0.110 0.000 1.268 314 F HN -0.125 nan 8.300 nan 0.000 0.475 315 H N 1.996 121.149 119.070 0.138 0.000 2.556 315 H HA 0.144 4.694 4.556 -0.011 0.000 0.310 315 H C -1.205 174.174 175.328 0.085 0.000 1.057 315 H CA -0.660 55.443 56.048 0.092 0.000 1.264 315 H CB 1.021 30.837 29.762 0.090 0.000 1.404 315 H HN 0.553 nan 8.280 nan 0.000 0.462 316 D N 5.170 125.369 120.400 -0.335 0.000 2.343 316 D HA 0.088 4.721 4.640 -0.012 0.000 0.255 316 D C -0.273 175.822 176.300 -0.341 0.000 1.187 316 D CA -0.271 53.573 54.000 -0.260 0.000 0.875 316 D CB 0.380 41.080 40.800 -0.168 0.000 1.136 316 D HN 0.409 nan 8.370 nan 0.000 0.469 317 I N 2.905 123.365 120.570 -0.183 0.000 2.342 317 I HA 0.145 4.308 4.170 -0.012 0.000 0.291 317 I C 1.591 177.654 176.117 -0.090 0.000 1.010 317 I CA 0.052 61.292 61.300 -0.100 0.000 1.308 317 I CB 1.650 39.640 38.000 -0.016 0.000 1.400 317 I HN 0.464 nan 8.210 nan 0.000 0.488 318 T N 0.758 115.276 114.554 -0.060 0.000 3.004 318 T HA 0.371 4.714 4.350 -0.012 0.000 0.266 318 T C 0.386 175.075 174.700 -0.019 0.000 0.986 318 T CA -0.237 61.836 62.100 -0.045 0.000 0.902 318 T CB -0.064 68.779 68.868 -0.041 0.000 1.118 318 T HN 0.469 nan 8.240 nan 0.000 0.522 319 E N 0.813 121.013 120.200 -0.001 0.000 2.199 319 E HA 0.609 4.952 4.350 -0.012 0.000 0.269 319 E C 0.016 176.630 176.600 0.023 0.000 0.899 319 E CA -0.791 55.618 56.400 0.014 0.000 0.772 319 E CB 1.867 31.583 29.700 0.027 0.000 1.155 319 E HN 0.544 nan 8.360 nan 0.000 0.408 320 G N 2.348 111.160 108.800 0.019 0.000 2.479 320 G HA2 -0.059 3.893 3.960 -0.012 0.000 0.686 320 G HA3 -0.059 3.893 3.960 -0.012 0.000 0.686 320 G C -1.270 173.637 174.900 0.011 0.000 1.295 320 G CA -0.579 44.535 45.100 0.023 0.000 0.922 320 G HN 0.750 nan 8.290 nan 0.000 0.582 321 N N -1.490 117.215 118.700 0.009 0.000 2.610 321 N HA 0.625 5.358 4.740 -0.012 0.000 0.264 321 N C -0.057 175.450 175.510 -0.005 0.000 1.348 321 N CA -0.348 52.704 53.050 0.003 0.000 0.819 321 N CB 1.307 39.791 38.487 -0.005 0.000 1.521 321 N HN 0.797 nan 8.380 nan 0.000 0.497 322 N N -0.848 117.854 118.700 0.004 0.000 2.389 322 N HA 0.102 4.834 4.740 -0.012 0.000 0.260 322 N C -1.203 174.304 175.510 -0.005 0.000 1.191 322 N CA -0.247 52.792 53.050 -0.019 0.000 0.885 322 N CB -0.008 38.483 38.487 0.007 0.000 1.162 322 N HN 0.621 nan 8.380 nan 0.000 0.512 323 D N 1.337 121.735 120.400 -0.003 0.000 2.313 323 D HA 0.161 4.794 4.640 -0.012 0.000 0.239 323 D C 1.005 177.305 176.300 -0.001 0.000 1.142 323 D CA -0.491 53.525 54.000 0.025 0.000 0.847 323 D CB 0.968 41.781 40.800 0.021 0.000 1.082 323 D HN 0.449 nan 8.370 nan 0.000 0.480 324 I N 0.698 121.268 120.570 -0.000 0.000 4.050 324 I HA 0.423 4.586 4.170 -0.012 0.000 0.327 324 I C 0.880 176.994 176.117 -0.006 0.000 1.473 324 I CA -0.477 60.809 61.300 -0.024 0.000 1.124 324 I CB 0.865 38.828 38.000 -0.061 0.000 1.129 324 I HN 0.211 nan 8.210 nan 0.000 0.428 325 A N 1.779 124.606 122.820 0.013 0.000 2.055 325 A HA 0.327 4.639 4.320 -0.012 0.000 0.205 325 A C 0.800 178.382 177.584 -0.002 0.000 1.235 325 A CA 0.566 52.602 52.037 -0.002 0.000 0.822 325 A CB 0.000 18.985 19.000 -0.025 0.000 0.903 325 A HN 0.670 nan 8.150 nan 0.000 0.473 326 N N -2.412 116.298 118.700 0.017 0.000 3.364 326 N HA 0.240 4.973 4.740 -0.012 0.000 0.294 326 N C -0.877 174.645 175.510 0.021 0.000 1.562 326 N CA -0.847 52.213 53.050 0.016 0.000 0.862 326 N CB 0.389 38.887 38.487 0.018 0.000 1.691 326 N HN -0.132 nan 8.380 nan 0.000 0.572 327 R N -0.512 119.997 120.500 0.016 0.000 2.388 327 R HA 0.265 4.598 4.340 -0.012 0.000 0.247 327 R C 1.032 177.337 176.300 0.008 0.000 0.931 327 R CA 0.104 56.210 56.100 0.010 0.000 1.082 327 R CB -0.513 29.791 30.300 0.006 0.000 1.135 327 R HN 0.674 nan 8.270 nan 0.000 0.525 328 A N 1.167 123.997 122.820 0.017 0.000 2.206 328 A HA -0.022 4.291 4.320 -0.012 0.000 0.211 328 A C 0.631 178.192 177.584 -0.038 0.000 1.158 328 A CA 0.038 52.074 52.037 -0.002 0.000 0.761 328 A CB -0.185 18.827 19.000 0.020 0.000 0.801 328 A HN 0.354 nan 8.150 nan 0.000 0.473 329 R N -1.432 119.050 120.500 -0.031 0.000 3.525 329 R HA -0.147 4.185 4.340 -0.012 0.000 0.276 329 R C -0.897 175.334 176.300 -0.114 0.000 1.116 329 R CA 0.857 56.928 56.100 -0.048 0.000 0.745 329 R CB -2.165 28.116 30.300 -0.031 0.000 1.185 329 R HN 0.552 nan 8.270 nan 0.000 0.454 330 I N 1.369 121.806 120.570 -0.222 0.000 2.312 330 I HA 0.252 4.415 4.170 -0.012 0.000 0.290 330 I C 0.417 176.265 176.117 -0.448 0.000 1.008 330 I CA -0.576 60.386 61.300 -0.564 0.000 1.226 330 I CB 0.624 37.947 38.000 -1.128 0.000 1.371 330 I HN -0.049 nan 8.210 nan 0.000 0.468 331 Y N 4.330 124.534 120.300 -0.160 0.000 2.519 331 Y HA 0.433 4.975 4.550 -0.013 0.000 0.324 331 Y C 0.344 176.188 175.900 -0.093 0.000 1.214 331 Y CA -0.497 57.516 58.100 -0.146 0.000 1.260 331 Y CB 0.972 39.363 38.460 -0.115 0.000 1.311 331 Y HN 0.464 nan 8.280 nan 0.000 0.505 332 Q N 0.687 120.539 119.800 0.086 0.000 2.306 332 Q HA 0.736 5.068 4.340 -0.012 0.000 0.265 332 Q C -1.055 174.945 176.000 -0.000 0.000 1.022 332 Q CA -1.001 54.817 55.803 0.025 0.000 0.853 332 Q CB 1.769 30.512 28.738 0.009 0.000 1.327 332 Q HN 0.830 nan 8.270 nan 0.000 0.449 333 A N 1.266 124.072 122.820 -0.023 0.000 2.332 333 A HA 0.816 5.129 4.320 -0.012 0.000 0.258 333 A C 0.083 177.643 177.584 -0.039 0.000 1.087 333 A CA 0.574 52.577 52.037 -0.057 0.000 0.802 333 A CB 0.671 19.641 19.000 -0.049 0.000 1.042 333 A HN 0.825 nan 8.150 nan 0.000 0.489 334 G N -0.470 108.297 108.800 -0.055 0.000 2.554 334 G HA2 0.617 4.570 3.960 -0.012 0.000 0.306 334 G HA3 0.617 4.570 3.960 -0.012 0.000 0.306 334 G C -3.375 171.502 174.900 -0.038 0.000 1.320 334 G CA -0.696 44.386 45.100 -0.030 0.000 0.800 334 G HN 0.577 nan 8.290 nan 0.000 0.481 335 P HA 0.437 nan 4.420 nan 0.000 0.271 335 P C 0.827 178.123 177.300 -0.007 0.000 1.216 335 P CA 1.560 64.648 63.100 -0.021 0.000 0.776 335 P CB 1.036 32.732 31.700 -0.007 0.000 0.881 336 G N 2.328 111.117 108.800 -0.019 0.000 2.642 336 G HA2 -0.232 3.720 3.960 -0.012 0.000 0.231 336 G HA3 -0.232 3.720 3.960 -0.012 0.000 0.231 336 G C -1.021 173.888 174.900 0.015 0.000 1.338 336 G CA -0.362 44.746 45.100 0.013 0.000 0.883 336 G HN 0.632 nan 8.290 nan 0.000 0.570 337 W N 2.205 123.453 121.300 -0.087 0.000 2.193 337 W HA 0.453 5.107 4.660 -0.011 0.000 0.338 337 W C 0.616 177.106 176.519 -0.048 0.000 1.310 337 W CA 1.201 58.497 57.345 -0.082 0.000 1.243 337 W CB 0.367 29.811 29.460 -0.027 0.000 1.165 337 W HN 0.970 nan 8.180 nan 0.000 0.566 338 D N 3.378 123.194 120.400 -0.972 0.000 2.583 338 D HA 0.356 4.989 4.640 -0.012 0.000 0.248 338 D C -2.631 172.780 176.300 -1.482 0.000 1.209 338 D CA -1.872 51.658 54.000 -0.783 0.000 0.848 338 D CB 1.690 42.289 40.800 -0.335 0.000 1.431 338 D HN 0.039 nan 8.370 nan 0.000 0.436 339 P HA 0.226 nan 4.420 nan 0.000 0.258 339 P C -0.055 177.064 177.300 -0.302 0.000 1.403 339 P CA 0.069 62.847 63.100 -0.536 0.000 0.826 339 P CB -0.096 31.339 31.700 -0.442 0.000 1.414 340 C N -2.598 116.512 119.300 -0.317 0.000 2.878 340 C HA 0.139 4.592 4.460 -0.012 0.000 0.490 340 C C 1.851 176.758 174.990 -0.139 0.000 1.339 340 C CA 1.045 59.981 59.018 -0.136 0.000 2.353 340 C CB -0.494 27.203 27.740 -0.072 0.000 3.174 340 C HN 0.294 nan 8.230 nan 0.000 0.569 341 T N -2.498 111.895 114.554 -0.269 0.000 3.087 341 T HA 0.484 4.827 4.350 -0.012 0.000 0.283 341 T C 1.061 175.558 174.700 -0.338 0.000 0.956 341 T CA 1.122 63.102 62.100 -0.200 0.000 0.894 341 T CB 0.223 69.022 68.868 -0.116 0.000 1.160 341 T HN 0.911 nan 8.240 nan 0.000 0.532 342 G N 2.765 111.139 108.800 -0.710 0.000 2.596 342 G HA2 -0.306 3.646 3.960 -0.012 0.000 0.295 342 G HA3 -0.306 3.646 3.960 -0.012 0.000 0.295 342 G C 0.625 175.124 174.900 -0.668 0.000 1.240 342 G CA 0.241 44.806 45.100 -0.892 0.000 0.985 342 G HN 0.539 nan 8.290 nan 0.000 0.555 343 L N 2.465 123.423 121.223 -0.442 0.000 2.465 343 L HA 0.373 4.705 4.340 -0.012 0.000 0.224 343 L C 1.915 178.486 176.870 -0.498 0.000 1.145 343 L CA 1.121 55.570 54.840 -0.651 0.000 0.834 343 L CB -1.280 39.932 42.059 -1.410 0.000 0.944 343 L HN 1.944 nan 8.230 nan 0.000 0.451 344 G N -0.281 108.353 108.800 -0.277 0.000 2.472 344 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.205 344 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.205 344 G C -0.372 174.569 174.900 0.068 0.000 1.270 344 G CA -0.293 44.765 45.100 -0.070 0.000 0.974 344 G HN 0.265 nan 8.290 nan 0.000 0.542 345 S N 1.602 117.370 115.700 0.114 0.000 2.525 345 S HA 0.739 5.202 4.470 -0.012 0.000 0.278 345 S C -2.120 172.440 174.600 -0.065 0.000 1.234 345 S CA -0.655 57.519 58.200 -0.043 0.000 1.058 345 S CB 2.175 65.248 63.200 -0.211 0.000 0.983 345 S HN 0.758 nan 8.310 nan 0.000 0.495 346 P HA 0.309 nan 4.420 nan 0.000 0.275 346 P C -0.803 176.305 177.300 -0.319 0.000 1.228 346 P CA -0.457 62.347 63.100 -0.492 0.000 0.786 346 P CB 0.498 31.790 31.700 -0.681 0.000 0.927 347 I N 2.201 122.584 120.570 -0.312 0.000 2.347 347 I HA 0.168 4.331 4.170 -0.012 0.000 0.283 347 I C 1.894 177.910 176.117 -0.168 0.000 1.058 347 I CA -0.344 60.884 61.300 -0.120 0.000 1.202 347 I CB 0.825 38.768 38.000 -0.094 0.000 1.386 347 I HN 0.460 nan 8.210 nan 0.000 0.475 348 G N 6.460 115.210 108.800 -0.083 0.000 2.599 348 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.219 348 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.219 348 G C 1.436 176.252 174.900 -0.140 0.000 1.193 348 G CA 0.615 45.620 45.100 -0.159 0.000 0.778 348 G HN 0.620 nan 8.290 nan 0.000 0.589 349 I N 0.786 121.320 120.570 -0.061 0.000 2.361 349 I HA -0.081 4.082 4.170 -0.012 0.000 0.251 349 I C 2.678 178.742 176.117 -0.088 0.000 1.133 349 I CA 1.345 62.611 61.300 -0.057 0.000 1.413 349 I CB -0.429 37.560 38.000 -0.018 0.000 1.073 349 I HN 0.191 nan 8.210 nan 0.000 0.424 350 R N -0.132 120.302 120.500 -0.111 0.000 2.090 350 R HA -0.139 4.194 4.340 -0.012 0.000 0.228 350 R C 2.119 178.313 176.300 -0.178 0.000 1.110 350 R CA 1.036 57.059 56.100 -0.129 0.000 0.973 350 R CB -0.366 29.854 30.300 -0.134 0.000 0.869 350 R HN 0.280 nan 8.270 nan 0.000 0.440 351 L N 1.107 122.182 121.223 -0.247 0.000 2.056 351 L HA -0.120 4.212 4.340 -0.012 0.000 0.207 351 L C 1.996 178.753 176.870 -0.189 0.000 1.078 351 L CA 1.484 56.157 54.840 -0.278 0.000 0.749 351 L CB -0.585 41.253 42.059 -0.368 0.000 0.901 351 L HN 0.109 nan 8.230 nan 0.000 0.433 352 L N -0.409 120.716 121.223 -0.164 0.000 2.017 352 L HA -0.225 4.108 4.340 -0.012 0.000 0.208 352 L C 2.489 179.303 176.870 -0.094 0.000 1.073 352 L CA 1.839 56.607 54.840 -0.121 0.000 0.745 352 L CB -0.952 41.046 42.059 -0.102 0.000 0.894 352 L HN 0.423 nan 8.230 nan 0.000 0.432 353 Q N -0.486 119.262 119.800 -0.086 0.000 2.096 353 Q HA -0.214 4.118 4.340 -0.012 0.000 0.204 353 Q C 2.169 178.128 176.000 -0.067 0.000 0.982 353 Q CA 1.829 57.592 55.803 -0.067 0.000 0.850 353 Q CB -0.401 28.301 28.738 -0.060 0.000 0.901 353 Q HN 0.722 nan 8.270 nan 0.000 0.422 354 A N 0.462 123.231 122.820 -0.085 0.000 2.067 354 A HA -0.090 4.223 4.320 -0.012 0.000 0.219 354 A C 1.889 179.431 177.584 -0.070 0.000 1.158 354 A CA 0.905 52.895 52.037 -0.077 0.000 0.661 354 A CB -0.285 18.657 19.000 -0.096 0.000 0.801 354 A HN 0.285 nan 8.150 nan 0.000 0.452 355 L N -0.757 120.418 121.223 -0.079 0.000 2.554 355 L HA 0.231 4.564 4.340 -0.012 0.000 0.225 355 L C 0.120 176.957 176.870 -0.055 0.000 1.104 355 L CA -0.341 54.457 54.840 -0.070 0.000 0.866 355 L CB -0.169 41.840 42.059 -0.084 0.000 1.047 355 L HN 0.211 nan 8.230 nan 0.000 0.468 356 L N 2.618 123.810 121.223 -0.051 0.000 2.455 356 L HA 0.115 4.447 4.340 -0.012 0.000 0.272 356 L C -1.082 175.768 176.870 -0.033 0.000 1.174 356 L CA -1.385 53.431 54.840 -0.040 0.000 0.869 356 L CB -0.072 41.964 42.059 -0.038 0.000 1.130 356 L HN 0.034 nan 8.230 nan 0.000 0.474 357 P HA 0.000 nan 4.420 nan 0.000 0.216 357 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 357 P CB 0.000 31.689 31.700 -0.019 0.000 0.726