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 3ghg_1_E DATA FIRST_RESID 58 DATA SEQUENCE KAPDAGGCLH ADPDLGVLCP TGCQLQEALL QQERPIRNSV DELNNNVEAV DATA SEQUENCE SQTSSSSFQY MYLLKDLWQK RQKQVKDNEN VVNEYSSELE KHQLYIDETV DATA SEQUENCE NSNIPTNLRV LRSILENLRS KIQKLESDVS AQMEYCRTPC TVScNIPVVS DATA SEQUENCE GKEcEEIIRK GGETSEMYLI QPDSSVKPYR VYcDMNTENG GWTVIQNRQD DATA SEQUENCE GSVDFGRKWD PYKQGFGNVA TNTDGKNYcG LPGEYWLGND KISQLTRMGP DATA SEQUENCE TELLIEMEDW KGDKVKAHYG GFTVQNEANK YQISVNKYRG TAGNALMDGA DATA SEQUENCE SQLMGENRTM TIHNGMFFST YDRDNDGWLT SDPRKQcSKE DGGGWWYNRc DATA SEQUENCE HAANPNGRYY WGGQYTWDMA KHGTDDGVVW MNWKGSWYSM RKMSMKIRPF DATA SEQUENCE F 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 58 K HA 0.000 nan 4.320 nan 0.000 0.191 58 K C 0.000 176.600 176.600 0.000 0.000 0.988 58 K CA 0.000 56.287 56.287 0.000 0.000 0.838 58 K CB 0.000 32.500 32.500 0.001 0.000 1.064 59 A N 4.270 127.090 122.820 0.001 0.000 2.444 59 A HA 0.415 4.735 4.320 -0.000 0.000 0.332 59 A C -2.243 175.341 177.584 0.001 0.000 1.430 59 A CA -1.306 50.731 52.037 0.000 0.000 0.975 59 A CB -0.060 18.941 19.000 0.001 0.000 1.147 59 A HN 0.348 nan 8.150 nan 0.000 0.524 60 P HA 0.182 nan 4.420 nan 0.000 0.269 60 P C -1.036 176.264 177.300 0.001 0.000 1.263 60 P CA 0.050 63.150 63.100 0.001 0.000 0.813 60 P CB 0.560 32.260 31.700 0.000 0.000 0.868 61 D N 2.409 122.810 120.400 0.001 0.000 2.348 61 D HA 0.423 5.063 4.640 -0.000 0.000 0.253 61 D C 0.196 176.497 176.300 0.001 0.000 1.161 61 D CA 0.467 54.468 54.000 0.001 0.000 0.876 61 D CB 0.603 41.404 40.800 0.002 0.000 1.160 61 D HN 0.374 nan 8.370 nan 0.000 0.459 62 A N 1.455 124.275 122.820 0.001 0.000 2.414 62 A HA 0.781 5.101 4.320 -0.000 0.000 0.306 62 A C 0.273 177.856 177.584 -0.000 0.000 1.054 62 A CA -0.329 51.709 52.037 0.000 0.000 0.724 62 A CB 1.447 20.447 19.000 -0.000 0.000 1.267 62 A HN 0.834 nan 8.150 nan 0.000 0.418 63 G N 0.349 109.149 108.800 -0.000 0.000 2.694 63 G HA2 0.498 4.458 3.960 -0.000 0.000 0.247 63 G HA3 0.498 4.458 3.960 -0.000 0.000 0.247 63 G C 0.411 175.310 174.900 -0.001 0.000 0.989 63 G CA 0.285 45.384 45.100 -0.001 0.000 1.252 63 G HN 2.608 nan 8.290 nan 0.000 0.483 64 G N -0.318 108.483 108.800 0.001 0.000 2.579 64 G HA2 0.843 4.803 3.960 -0.000 0.000 0.292 64 G HA3 0.843 4.803 3.960 -0.000 0.000 0.292 64 G C -0.151 174.754 174.900 0.008 0.000 1.484 64 G CA 0.361 45.462 45.100 0.002 0.000 0.813 64 G HN 2.166 nan 8.290 nan 0.000 0.515 65 C N -0.290 119.018 119.300 0.012 0.000 2.848 65 C HA 0.860 5.320 4.460 -0.000 0.000 0.317 65 C C 0.081 175.096 174.990 0.042 0.000 1.260 65 C CA -1.166 57.867 59.018 0.024 0.000 1.656 65 C CB 1.019 28.775 27.740 0.026 0.000 2.174 65 C HN 0.921 nan 8.230 nan 0.000 0.479 66 L N 2.295 123.546 121.223 0.048 0.000 2.302 66 L HA 0.319 4.659 4.340 -0.000 0.000 0.285 66 L C 0.209 177.138 176.870 0.098 0.000 1.090 66 L CA 0.097 54.972 54.840 0.058 0.000 0.866 66 L CB -0.490 41.588 42.059 0.032 0.000 1.244 66 L HN 0.887 nan 8.230 nan 0.000 0.435 67 H N 3.365 122.435 119.070 -0.000 0.000 2.928 67 H HA 0.076 4.632 4.556 -0.000 0.000 0.338 67 H C 0.898 176.226 175.328 -0.000 0.000 1.047 67 H CA 0.418 56.465 56.048 -0.000 0.000 1.435 67 H CB 1.625 31.386 29.762 -0.000 0.000 1.428 67 H HN 0.670 nan 8.280 nan 0.000 0.590 68 A N 4.064 126.690 122.820 -0.324 0.000 2.239 68 A HA -0.044 4.276 4.320 -0.000 0.000 0.209 68 A C 0.797 178.201 177.584 -0.300 0.000 1.171 68 A CA 0.519 52.405 52.037 -0.252 0.000 0.768 68 A CB -0.317 18.571 19.000 -0.188 0.000 0.790 68 A HN 0.763 nan 8.150 nan 0.000 0.478 69 D N -0.014 120.098 120.400 -0.479 0.000 2.343 69 D HA 0.190 4.830 4.640 -0.000 0.000 0.255 69 D C -1.576 174.671 176.300 -0.087 0.000 1.187 69 D CA -1.731 52.118 54.000 -0.250 0.000 0.875 69 D CB 1.312 42.010 40.800 -0.171 0.000 1.136 69 D HN 0.019 nan 8.370 nan 0.000 0.469 70 P HA -0.090 nan 4.420 nan 0.000 0.213 70 P C 0.607 177.904 177.300 -0.006 0.000 1.170 70 P CA 1.075 64.159 63.100 -0.027 0.000 0.898 70 P CB 0.376 32.062 31.700 -0.024 0.000 0.787 71 D N -1.236 119.165 120.400 0.001 0.000 2.117 71 D HA -0.027 4.612 4.640 -0.000 0.000 0.198 71 D C 1.022 177.337 176.300 0.024 0.000 0.982 71 D CA 0.590 54.596 54.000 0.011 0.000 0.828 71 D CB -0.427 40.380 40.800 0.011 0.000 0.967 71 D HN 0.039 nan 8.370 nan 0.000 0.464 72 L N -0.606 120.643 121.223 0.043 0.000 2.456 72 L HA 0.381 4.720 4.340 -0.000 0.000 0.246 72 L C 1.265 178.174 176.870 0.065 0.000 1.238 72 L CA 0.191 55.074 54.840 0.072 0.000 0.826 72 L CB 0.553 42.702 42.059 0.151 0.000 1.150 72 L HN 0.153 nan 8.230 nan 0.000 0.514 73 G N -0.964 107.883 108.800 0.078 0.000 3.008 73 G HA2 0.335 4.295 3.960 -0.000 0.000 0.148 73 G HA3 0.335 4.295 3.960 -0.000 0.000 0.148 73 G C -1.178 173.767 174.900 0.075 0.000 1.184 73 G CA -0.487 44.651 45.100 0.064 0.000 1.087 73 G HN 0.288 nan 8.290 nan 0.000 0.602 74 V N 1.612 121.554 119.914 0.046 0.000 2.655 74 V HA 0.349 4.468 4.120 -0.000 0.000 0.300 74 V C 0.152 176.261 176.094 0.025 0.000 1.044 74 V CA 0.324 62.646 62.300 0.037 0.000 1.095 74 V CB 0.601 32.438 31.823 0.023 0.000 0.952 74 V HN 0.406 nan 8.190 nan 0.000 0.485 75 L N 4.112 125.345 121.223 0.016 0.000 2.334 75 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 75 L C -0.541 176.323 176.870 -0.009 0.000 1.013 75 L CA -0.355 54.480 54.840 -0.008 0.000 0.816 75 L CB 1.940 43.976 42.059 -0.039 0.000 1.278 75 L HN 0.592 nan 8.230 nan 0.000 0.431 76 C N 1.484 120.776 119.300 -0.013 0.000 2.563 76 C HA 0.508 4.968 4.460 -0.000 0.000 0.314 76 C C -2.105 172.876 174.990 -0.014 0.000 1.199 76 C CA -1.283 57.729 59.018 -0.010 0.000 1.564 76 C CB 1.629 29.365 27.740 -0.006 0.000 2.173 76 C HN 0.555 nan 8.230 nan 0.000 0.485 77 P HA 0.092 nan 4.420 nan 0.000 0.263 77 P C 0.315 177.607 177.300 -0.013 0.000 1.175 77 P CA 0.529 63.621 63.100 -0.013 0.000 0.761 77 P CB 0.139 31.834 31.700 -0.009 0.000 0.794 78 T N -0.467 114.078 114.554 -0.015 0.000 2.680 78 T HA 0.133 4.483 4.350 -0.000 0.000 0.314 78 T C 1.819 176.513 174.700 -0.009 0.000 1.045 78 T CA 0.101 62.194 62.100 -0.013 0.000 1.025 78 T CB -0.093 68.767 68.868 -0.014 0.000 1.000 78 T HN 0.463 nan 8.240 nan 0.000 0.535 79 G N -0.711 108.084 108.800 -0.008 0.000 2.476 79 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 79 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 79 G C 1.731 176.627 174.900 -0.006 0.000 1.164 79 G CA 1.004 46.100 45.100 -0.006 0.000 0.768 79 G HN 0.892 nan 8.290 nan 0.000 0.560 80 C N -0.077 119.219 119.300 -0.007 0.000 2.435 80 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 80 C C 2.888 177.874 174.990 -0.007 0.000 1.321 80 C CA 0.608 59.622 59.018 -0.007 0.000 1.752 80 C CB -0.598 27.137 27.740 -0.007 0.000 1.959 80 C HN 0.394 nan 8.230 nan 0.000 0.500 81 Q N 0.708 120.504 119.800 -0.008 0.000 2.079 81 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 81 Q C 2.247 178.243 176.000 -0.006 0.000 0.974 81 Q CA 1.306 57.104 55.803 -0.008 0.000 0.840 81 Q CB -0.447 28.285 28.738 -0.010 0.000 0.898 81 Q HN 0.678 nan 8.270 nan 0.000 0.430 82 L N 0.567 121.786 121.223 -0.006 0.000 2.027 82 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 82 L C 2.757 179.625 176.870 -0.004 0.000 1.074 82 L CA 1.546 56.383 54.840 -0.005 0.000 0.745 82 L CB -0.537 41.519 42.059 -0.005 0.000 0.898 82 L HN 0.286 nan 8.230 nan 0.000 0.433 83 Q N 0.297 120.095 119.800 -0.004 0.000 2.061 83 Q HA -0.301 4.039 4.340 -0.000 0.000 0.204 83 Q C 2.096 178.094 176.000 -0.004 0.000 0.984 83 Q CA 2.110 57.911 55.803 -0.004 0.000 0.846 83 Q CB -0.028 28.708 28.738 -0.004 0.000 0.902 83 Q HN 0.371 nan 8.270 nan 0.000 0.421 84 E N -0.130 120.067 120.200 -0.004 0.000 2.150 84 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 84 E C 1.611 178.209 176.600 -0.003 0.000 0.985 84 E CA 1.239 57.637 56.400 -0.004 0.000 0.814 84 E CB -0.176 29.521 29.700 -0.004 0.000 0.752 84 E HN 0.496 nan 8.360 nan 0.000 0.466 85 A N -0.262 122.556 122.820 -0.004 0.000 2.067 85 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 85 A C 1.944 179.526 177.584 -0.003 0.000 1.156 85 A CA 0.737 52.772 52.037 -0.003 0.000 0.683 85 A CB -0.255 18.743 19.000 -0.003 0.000 0.808 85 A HN 0.331 nan 8.150 nan 0.000 0.455 86 L N -0.618 120.603 121.223 -0.003 0.000 2.202 86 L HA 0.198 4.538 4.340 -0.000 0.000 0.205 86 L C 1.872 178.741 176.870 -0.002 0.000 1.083 86 L CA 1.223 56.061 54.840 -0.002 0.000 0.790 86 L CB -0.300 41.758 42.059 -0.002 0.000 0.942 86 L HN 0.347 nan 8.230 nan 0.000 0.452 87 L N -0.976 120.245 121.223 -0.002 0.000 2.622 87 L HA -0.074 4.266 4.340 -0.000 0.000 0.233 87 L C 1.925 178.794 176.870 -0.002 0.000 1.156 87 L CA 0.450 55.289 54.840 -0.002 0.000 0.866 87 L CB -0.399 41.659 42.059 -0.002 0.000 0.980 87 L HN 0.445 nan 8.230 nan 0.000 0.448 88 Q N -0.632 119.167 119.800 -0.002 0.000 2.339 88 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 88 Q C 1.726 177.726 176.000 -0.001 0.000 0.925 88 Q CA 0.530 56.332 55.803 -0.002 0.000 0.898 88 Q CB 0.383 29.120 28.738 -0.002 0.000 1.013 88 Q HN 0.564 nan 8.270 nan 0.000 0.504 89 Q N -0.200 119.599 119.800 -0.001 0.000 2.402 89 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 89 Q C 1.669 177.668 176.000 -0.001 0.000 0.919 89 Q CA 0.381 56.184 55.803 -0.001 0.000 0.923 89 Q CB 0.439 29.176 28.738 -0.001 0.000 1.048 89 Q HN 0.239 nan 8.270 nan 0.000 0.515 90 E N 1.594 121.794 120.200 -0.001 0.000 2.075 90 E HA -0.084 4.265 4.350 -0.000 0.000 0.190 90 E C 1.677 178.277 176.600 -0.001 0.000 0.969 90 E CA 0.443 56.842 56.400 -0.001 0.000 0.815 90 E CB 0.193 29.892 29.700 -0.001 0.000 0.776 90 E HN 0.208 nan 8.360 nan 0.000 0.457 91 R N 0.735 121.235 120.500 -0.001 0.000 2.091 91 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 91 R C -0.404 175.896 176.300 -0.001 0.000 1.136 91 R CA 1.999 58.098 56.100 -0.001 0.000 0.959 91 R CB -1.065 29.234 30.300 -0.001 0.000 0.856 91 R HN 0.348 nan 8.270 nan 0.000 0.437 92 P HA -0.098 nan 4.420 nan 0.000 0.218 92 P C 1.350 178.649 177.300 -0.000 0.000 1.152 92 P CA 1.264 64.364 63.100 -0.000 0.000 0.826 92 P CB -0.041 31.658 31.700 -0.001 0.000 0.790 93 I N -0.572 119.997 120.570 -0.000 0.000 2.614 93 I HA -0.133 4.037 4.170 -0.000 0.000 0.258 93 I C 2.783 178.900 176.117 -0.000 0.000 1.189 93 I CA 0.959 62.259 61.300 -0.000 0.000 1.462 93 I CB -0.312 37.687 38.000 -0.001 0.000 1.092 93 I HN -0.103 nan 8.210 nan 0.000 0.442 94 R N 0.697 121.196 120.500 -0.000 0.000 2.062 94 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 94 R C 1.838 178.137 176.300 -0.000 0.000 1.128 94 R CA 1.393 57.493 56.100 -0.000 0.000 0.960 94 R CB -0.180 30.120 30.300 -0.000 0.000 0.855 94 R HN 0.295 nan 8.270 nan 0.000 0.432 95 N N -0.292 118.408 118.700 -0.000 0.000 2.520 95 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 95 N C 1.315 176.825 175.510 0.000 0.000 1.068 95 N CA 0.820 53.870 53.050 0.000 0.000 0.911 95 N CB 0.097 38.584 38.487 -0.000 0.000 0.961 95 N HN -0.003 nan 8.380 nan 0.000 0.446 96 S N -1.063 114.637 115.700 0.000 0.000 2.528 96 S HA 0.169 4.639 4.470 -0.000 0.000 0.219 96 S C 1.531 176.131 174.600 0.001 0.000 0.985 96 S CA -0.014 58.186 58.200 0.000 0.000 0.914 96 S CB 0.124 63.325 63.200 0.000 0.000 0.776 96 S HN 0.026 nan 8.310 nan 0.000 0.526 97 V N 2.355 122.270 119.914 0.000 0.000 2.521 97 V HA -0.015 4.105 4.120 -0.000 0.000 0.239 97 V C 2.331 178.425 176.094 0.001 0.000 1.053 97 V CA 1.570 63.870 62.300 0.000 0.000 1.073 97 V CB -0.268 31.556 31.823 0.000 0.000 0.746 97 V HN 0.687 nan 8.190 nan 0.000 0.476 98 D N 1.120 121.520 120.400 0.001 0.000 2.263 98 D HA -0.253 4.387 4.640 -0.000 0.000 0.208 98 D C 1.717 178.018 176.300 0.001 0.000 0.971 98 D CA 1.667 55.668 54.000 0.001 0.000 0.867 98 D CB -0.031 40.769 40.800 0.001 0.000 0.929 98 D HN 0.683 nan 8.370 nan 0.000 0.492 99 E N 1.159 121.360 120.200 0.001 0.000 2.158 99 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 99 E C 2.368 178.969 176.600 0.002 0.000 0.982 99 E CA 0.418 56.818 56.400 0.001 0.000 0.823 99 E CB -0.845 28.856 29.700 0.001 0.000 0.766 99 E HN 0.313 nan 8.360 nan 0.000 0.468 100 L N 0.380 121.604 121.223 0.002 0.000 2.275 100 L HA -0.047 4.293 4.340 -0.000 0.000 0.215 100 L C 1.719 178.591 176.870 0.003 0.000 1.119 100 L CA 0.740 55.582 54.840 0.003 0.000 0.790 100 L CB -0.307 41.753 42.059 0.002 0.000 0.919 100 L HN 0.199 nan 8.230 nan 0.000 0.443 101 N N -0.164 118.537 118.700 0.002 0.000 2.207 101 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 101 N C 1.549 177.060 175.510 0.003 0.000 1.020 101 N CA 0.897 53.949 53.050 0.003 0.000 0.858 101 N CB -0.248 38.241 38.487 0.002 0.000 0.991 101 N HN 0.245 nan 8.380 nan 0.000 0.427 102 N N 1.073 119.774 118.700 0.002 0.000 2.309 102 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 102 N C 0.454 175.965 175.510 0.002 0.000 1.018 102 N CA 0.778 53.829 53.050 0.002 0.000 0.876 102 N CB -0.146 38.342 38.487 0.002 0.000 0.972 102 N HN 0.265 nan 8.380 nan 0.000 0.434 103 N N -0.615 118.087 118.700 0.003 0.000 2.205 103 N HA 0.099 4.839 4.740 -0.000 0.000 0.201 103 N C 0.999 176.513 175.510 0.006 0.000 1.128 103 N CA 0.127 53.179 53.050 0.003 0.000 0.867 103 N CB 0.904 39.392 38.487 0.003 0.000 0.996 103 N HN 0.007 nan 8.380 nan 0.000 0.503 104 V N -0.179 119.740 119.914 0.007 0.000 3.604 104 V HA 0.184 4.304 4.120 -0.000 0.000 0.277 104 V C 1.481 177.582 176.094 0.012 0.000 1.399 104 V CA 0.341 62.648 62.300 0.011 0.000 1.034 104 V CB 0.424 32.254 31.823 0.011 0.000 0.824 104 V HN 0.109 nan 8.190 nan 0.000 0.439 105 E N 1.204 121.409 120.200 0.008 0.000 2.166 105 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 105 E C 2.208 178.812 176.600 0.006 0.000 0.967 105 E CA 0.978 57.382 56.400 0.008 0.000 0.840 105 E CB -0.002 29.702 29.700 0.005 0.000 0.795 105 E HN 0.515 nan 8.360 nan 0.000 0.470 106 A N 0.887 123.710 122.820 0.004 0.000 2.067 106 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 106 A C 2.124 179.707 177.584 -0.002 0.000 1.156 106 A CA 0.638 52.675 52.037 0.001 0.000 0.683 106 A CB 0.091 19.091 19.000 0.000 0.000 0.808 106 A HN 0.087 nan 8.150 nan 0.000 0.455 107 V N -1.045 118.869 119.914 0.001 0.000 3.590 107 V HA 0.003 4.123 4.120 -0.000 0.000 0.265 107 V C 2.227 178.329 176.094 0.014 0.000 1.239 107 V CA 1.339 63.638 62.300 -0.002 0.000 1.117 107 V CB 0.184 32.008 31.823 0.002 0.000 0.818 107 V HN 0.451 nan 8.190 nan 0.000 0.451 108 S N -0.008 115.705 115.700 0.022 0.000 2.414 108 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 108 S C 2.001 176.617 174.600 0.027 0.000 1.022 108 S CA 1.137 59.359 58.200 0.037 0.000 0.958 108 S CB -0.048 63.168 63.200 0.027 0.000 0.797 108 S HN 0.643 nan 8.310 nan 0.000 0.493 109 Q N 0.431 120.235 119.800 0.008 0.000 2.079 109 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 109 Q C 2.547 178.530 176.000 -0.027 0.000 0.974 109 Q CA 1.794 57.595 55.803 -0.003 0.000 0.840 109 Q CB -0.455 28.283 28.738 -0.001 0.000 0.898 109 Q HN 0.737 nan 8.270 nan 0.000 0.430 110 T N -1.834 112.697 114.554 -0.037 0.000 2.857 110 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 110 T C 2.002 176.618 174.700 -0.140 0.000 1.048 110 T CA 1.157 63.206 62.100 -0.085 0.000 1.139 110 T CB -0.273 68.550 68.868 -0.075 0.000 0.874 110 T HN 0.187 nan 8.240 nan 0.000 0.455 111 S N 1.731 117.396 115.700 -0.059 0.000 2.426 111 S HA -0.192 4.278 4.470 -0.000 0.000 0.220 111 S C 2.371 177.070 174.600 0.165 0.000 1.040 111 S CA 2.138 60.363 58.200 0.042 0.000 1.094 111 S CB -1.225 62.141 63.200 0.277 0.000 1.072 111 S HN 0.593 nan 8.310 nan 0.000 0.415 112 S N 1.264 117.067 115.700 0.171 0.000 2.402 112 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 112 S C 2.178 176.763 174.600 -0.025 0.000 1.030 112 S CA 1.573 59.844 58.200 0.118 0.000 1.003 112 S CB -0.595 62.633 63.200 0.048 0.000 0.813 112 S HN 0.861 nan 8.310 nan 0.000 0.477 113 S N -0.152 115.470 115.700 -0.130 0.000 2.528 113 S HA 0.185 4.655 4.470 -0.000 0.000 0.219 113 S C 1.580 175.770 174.600 -0.683 0.000 0.985 113 S CA 0.707 58.708 58.200 -0.333 0.000 0.914 113 S CB 0.058 63.147 63.200 -0.186 0.000 0.776 113 S HN 0.309 nan 8.310 nan 0.000 0.526 114 S N -0.444 114.980 115.700 -0.460 0.000 2.497 114 S HA 0.348 4.818 4.470 -0.000 0.000 0.218 114 S C 0.784 175.134 174.600 -0.417 0.000 1.023 114 S CA -0.329 57.578 58.200 -0.489 0.000 0.913 114 S CB -0.380 62.567 63.200 -0.421 0.000 0.800 114 S HN 0.505 nan 8.310 nan 0.000 0.505 115 F N 2.122 121.973 119.950 -0.166 0.000 2.558 115 F HA 0.254 4.781 4.527 -0.000 0.000 0.298 115 F C 2.358 178.110 175.800 -0.081 0.000 1.119 115 F CA 0.555 58.502 58.000 -0.089 0.000 1.451 115 F CB -0.227 38.736 39.000 -0.061 0.000 1.091 115 F HN 0.327 nan 8.300 nan 0.000 0.563 116 Q N -0.397 119.378 119.800 -0.042 0.000 2.163 116 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 116 Q C 1.366 177.426 176.000 0.101 0.000 0.954 116 Q CA 1.071 56.862 55.803 -0.020 0.000 0.851 116 Q CB -0.316 28.364 28.738 -0.095 0.000 0.928 116 Q HN 0.542 nan 8.270 nan 0.000 0.459 117 Y N -0.032 120.316 120.300 0.081 0.000 2.584 117 Y HA -0.095 4.454 4.550 -0.000 0.000 0.317 117 Y C 1.866 177.821 175.900 0.091 0.000 1.208 117 Y CA -0.506 57.637 58.100 0.071 0.000 1.299 117 Y CB 0.005 38.487 38.460 0.036 0.000 1.047 117 Y HN 0.278 nan 8.280 nan 0.000 0.506 118 M N -0.732 119.014 119.600 0.242 0.000 2.074 118 M HA -0.163 4.317 4.480 -0.000 0.000 0.258 118 M C 1.697 178.129 176.300 0.220 0.000 1.083 118 M CA 1.884 57.307 55.300 0.206 0.000 1.128 118 M CB -0.568 32.162 32.600 0.218 0.000 1.301 118 M HN 0.252 nan 8.290 nan 0.000 0.417 119 Y N -0.095 120.263 120.300 0.097 0.000 2.081 119 Y HA -0.331 4.219 4.550 -0.000 0.000 0.280 119 Y C 2.359 178.313 175.900 0.090 0.000 1.163 119 Y CA 2.155 60.306 58.100 0.085 0.000 1.135 119 Y CB -0.393 38.109 38.460 0.070 0.000 0.970 119 Y HN 0.299 nan 8.280 nan 0.000 0.498 120 L N -0.549 120.827 121.223 0.256 0.000 2.072 120 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 120 L C 1.803 178.753 176.870 0.133 0.000 1.079 120 L CA 1.293 56.236 54.840 0.171 0.000 0.752 120 L CB -0.214 41.935 42.059 0.150 0.000 0.906 120 L HN 0.234 nan 8.230 nan 0.000 0.436 121 L N -0.602 120.705 121.223 0.139 0.000 2.341 121 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 121 L C 2.453 179.410 176.870 0.144 0.000 1.115 121 L CA 0.512 55.423 54.840 0.119 0.000 0.820 121 L CB -0.491 41.625 42.059 0.094 0.000 0.944 121 L HN 0.273 nan 8.230 nan 0.000 0.452 122 K N 0.660 121.140 120.400 0.132 0.000 2.057 122 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 122 K C 1.482 178.179 176.600 0.161 0.000 1.050 122 K CA 1.584 57.951 56.287 0.133 0.000 0.935 122 K CB 0.127 32.651 32.500 0.040 0.000 0.715 122 K HN 0.147 nan 8.250 nan 0.000 0.439 123 D N 0.894 121.356 120.400 0.103 0.000 2.144 123 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 123 D C 1.803 178.151 176.300 0.081 0.000 0.978 123 D CA 0.665 54.711 54.000 0.077 0.000 0.833 123 D CB -0.064 40.776 40.800 0.067 0.000 0.961 123 D HN 0.120 nan 8.370 nan 0.000 0.470 124 L N -0.687 120.599 121.223 0.105 0.000 2.275 124 L HA -0.066 4.273 4.340 -0.000 0.000 0.215 124 L C 1.764 178.709 176.870 0.125 0.000 1.119 124 L CA 1.212 56.106 54.840 0.091 0.000 0.790 124 L CB -0.131 41.981 42.059 0.089 0.000 0.919 124 L HN 0.167 nan 8.230 nan 0.000 0.443 125 W N -1.012 120.288 121.300 0.000 0.000 2.633 125 W HA -0.049 4.611 4.660 -0.000 0.000 0.295 125 W C 2.422 178.937 176.519 -0.006 0.000 1.133 125 W CA 0.588 57.931 57.345 -0.003 0.000 1.490 125 W CB -0.130 29.328 29.460 -0.002 0.000 1.127 125 W HN -0.043 nan 8.180 nan 0.000 0.538 126 Q N 0.755 120.637 119.800 0.136 0.000 2.133 126 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 126 Q C 1.914 177.764 176.000 -0.249 0.000 0.991 126 Q CA 1.913 57.650 55.803 -0.110 0.000 0.867 126 Q CB -0.511 28.282 28.738 0.092 0.000 0.911 126 Q HN 0.141 nan 8.270 nan 0.000 0.417 127 K N 0.390 120.708 120.400 -0.136 0.000 2.296 127 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 127 K C 1.851 178.349 176.600 -0.170 0.000 1.048 127 K CA 0.649 56.862 56.287 -0.123 0.000 0.966 127 K CB -0.015 32.453 32.500 -0.053 0.000 0.754 127 K HN -0.075 nan 8.250 nan 0.000 0.466 128 R N 0.089 120.451 120.500 -0.231 0.000 2.115 128 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 128 R C 2.073 178.141 176.300 -0.387 0.000 1.100 128 R CA 1.252 57.198 56.100 -0.256 0.000 0.980 128 R CB -0.112 30.058 30.300 -0.215 0.000 0.875 128 R HN 0.157 nan 8.270 nan 0.000 0.445 129 Q N 0.440 119.852 119.800 -0.646 0.000 2.163 129 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 129 Q C 1.310 177.094 176.000 -0.361 0.000 0.954 129 Q CA 1.314 56.717 55.803 -0.667 0.000 0.851 129 Q CB 0.196 28.174 28.738 -1.265 0.000 0.928 129 Q HN 0.291 nan 8.270 nan 0.000 0.459 130 K N -0.003 120.224 120.400 -0.288 0.000 2.217 130 K HA -0.076 4.243 4.320 -0.000 0.000 0.202 130 K C 2.166 178.693 176.600 -0.121 0.000 1.051 130 K CA 0.818 57.007 56.287 -0.164 0.000 0.952 130 K CB 0.143 32.571 32.500 -0.119 0.000 0.736 130 K HN 0.263 nan 8.250 nan 0.000 0.453 131 Q N 0.222 119.946 119.800 -0.127 0.000 2.123 131 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 131 Q C 2.148 178.098 176.000 -0.083 0.000 0.966 131 Q CA 1.503 57.253 55.803 -0.089 0.000 0.845 131 Q CB 0.159 28.849 28.738 -0.080 0.000 0.907 131 Q HN 0.274 nan 8.270 nan 0.000 0.439 132 V N -0.858 118.990 119.914 -0.110 0.000 3.129 132 V HA -0.130 3.990 4.120 -0.000 0.000 0.259 132 V C 1.998 178.049 176.094 -0.072 0.000 1.116 132 V CA 1.546 63.794 62.300 -0.087 0.000 1.127 132 V CB -0.603 31.159 31.823 -0.101 0.000 0.742 132 V HN 0.280 nan 8.190 nan 0.000 0.474 133 K N 0.068 120.417 120.400 -0.085 0.000 2.228 133 K HA -0.051 4.268 4.320 -0.000 0.000 0.202 133 K C 1.508 178.084 176.600 -0.040 0.000 1.051 133 K CA 1.628 57.879 56.287 -0.059 0.000 0.960 133 K CB -0.281 32.179 32.500 -0.066 0.000 0.743 133 K HN 0.378 nan 8.250 nan 0.000 0.458 134 D N 0.724 121.099 120.400 -0.042 0.000 2.333 134 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 134 D C 1.078 177.368 176.300 -0.017 0.000 0.984 134 D CA 0.534 54.517 54.000 -0.027 0.000 0.873 134 D CB 0.061 40.844 40.800 -0.028 0.000 0.935 134 D HN 0.374 nan 8.370 nan 0.000 0.521 135 N N 1.031 119.718 118.700 -0.021 0.000 2.494 135 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 135 N C 1.727 177.238 175.510 0.002 0.000 1.076 135 N CA 0.272 53.318 53.050 -0.007 0.000 0.908 135 N CB 0.303 38.779 38.487 -0.018 0.000 0.967 135 N HN 0.216 nan 8.380 nan 0.000 0.449 136 E N -0.369 119.826 120.200 -0.008 0.000 2.274 136 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 136 E C 0.586 177.190 176.600 0.007 0.000 0.996 136 E CA 0.894 57.294 56.400 -0.001 0.000 0.840 136 E CB 0.114 29.808 29.700 -0.009 0.000 0.772 136 E HN 0.336 nan 8.360 nan 0.000 0.491 137 N N 0.267 118.969 118.700 0.003 0.000 2.227 137 N HA 0.005 4.745 4.740 -0.000 0.000 0.196 137 N C 1.453 176.967 175.510 0.007 0.000 1.142 137 N CA 0.218 53.269 53.050 0.001 0.000 0.887 137 N CB 1.045 39.526 38.487 -0.009 0.000 1.022 137 N HN 0.034 nan 8.380 nan 0.000 0.500 138 V N 0.194 120.123 119.914 0.024 0.000 2.591 138 V HA 0.080 4.200 4.120 -0.000 0.000 0.249 138 V C 1.286 177.457 176.094 0.127 0.000 1.053 138 V CA 1.026 63.355 62.300 0.049 0.000 1.068 138 V CB 0.316 32.166 31.823 0.046 0.000 0.689 138 V HN 0.035 nan 8.190 nan 0.000 0.462 139 V N 0.249 120.246 119.914 0.139 0.000 3.085 139 V HA 0.299 4.419 4.120 -0.000 0.000 0.345 139 V C 1.252 177.461 176.094 0.192 0.000 1.397 139 V CA 0.645 63.103 62.300 0.264 0.000 1.165 139 V CB 0.188 32.097 31.823 0.142 0.000 1.153 139 V HN 0.681 nan 8.190 nan 0.000 0.495 140 N N 0.498 119.253 118.700 0.092 0.000 2.353 140 N HA -0.008 4.732 4.740 -0.000 0.000 0.185 140 N C 1.250 176.768 175.510 0.013 0.000 1.098 140 N CA 0.723 53.802 53.050 0.049 0.000 0.872 140 N CB 0.324 38.822 38.487 0.019 0.000 0.970 140 N HN 0.490 nan 8.380 nan 0.000 0.467 141 E N -1.375 118.795 120.200 -0.050 0.000 2.496 141 E HA 0.176 4.526 4.350 -0.000 0.000 0.200 141 E C -0.117 176.303 176.600 -0.300 0.000 1.016 141 E CA -0.017 56.278 56.400 -0.175 0.000 0.962 141 E CB 0.052 29.604 29.700 -0.246 0.000 1.071 141 E HN 0.398 nan 8.360 nan 0.000 0.457 142 Y N -1.488 118.805 120.300 -0.011 0.000 2.439 142 Y HA 0.036 4.586 4.550 -0.000 0.000 0.281 142 Y C 2.456 178.358 175.900 0.003 0.000 1.145 142 Y CA 0.924 59.017 58.100 -0.011 0.000 1.252 142 Y CB -0.308 38.145 38.460 -0.011 0.000 1.271 142 Y HN 0.157 nan 8.280 nan 0.000 0.516 143 S N -1.170 114.639 115.700 0.182 0.000 2.453 143 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 143 S C 1.791 176.435 174.600 0.073 0.000 1.005 143 S CA 1.361 59.626 58.200 0.108 0.000 0.949 143 S CB -0.492 62.757 63.200 0.081 0.000 0.774 143 S HN 0.237 nan 8.310 nan 0.000 0.510 144 S N 1.439 117.172 115.700 0.054 0.000 2.406 144 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 144 S C 1.800 176.416 174.600 0.027 0.000 1.030 144 S CA 0.654 58.872 58.200 0.031 0.000 0.958 144 S CB -0.191 63.017 63.200 0.013 0.000 0.811 144 S HN 0.515 nan 8.310 nan 0.000 0.489 145 E N 0.839 121.046 120.200 0.012 0.000 2.318 145 E HA 0.126 4.476 4.350 -0.000 0.000 0.193 145 E C 1.579 178.217 176.600 0.063 0.000 0.998 145 E CA 0.313 56.715 56.400 0.004 0.000 0.859 145 E CB -0.158 29.499 29.700 -0.072 0.000 0.812 145 E HN 0.306 nan 8.360 nan 0.000 0.492 146 L N 0.837 122.116 121.223 0.094 0.000 2.240 146 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 146 L C 2.305 179.272 176.870 0.162 0.000 1.106 146 L CA 1.237 56.181 54.840 0.175 0.000 0.793 146 L CB -0.454 41.705 42.059 0.165 0.000 0.927 146 L HN 0.044 nan 8.230 nan 0.000 0.446 147 E N -0.033 120.228 120.200 0.102 0.000 2.072 147 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 147 E C 1.955 178.598 176.600 0.072 0.000 0.985 147 E CA 1.210 57.654 56.400 0.074 0.000 0.801 147 E CB 0.116 29.848 29.700 0.053 0.000 0.750 147 E HN 0.189 nan 8.360 nan 0.000 0.452 148 K N -0.850 119.597 120.400 0.078 0.000 2.365 148 K HA -0.065 4.255 4.320 -0.000 0.000 0.199 148 K C 1.896 178.563 176.600 0.112 0.000 1.045 148 K CA 1.034 57.367 56.287 0.076 0.000 0.962 148 K CB -0.025 32.508 32.500 0.056 0.000 0.759 148 K HN 0.286 nan 8.250 nan 0.000 0.469 149 H N 0.134 119.227 119.070 0.038 0.000 2.506 149 H HA 0.044 4.600 4.556 -0.000 0.000 0.289 149 H C 1.445 176.829 175.328 0.092 0.000 1.009 149 H CA 0.833 56.906 56.048 0.042 0.000 1.303 149 H CB 0.615 30.382 29.762 0.009 0.000 1.453 149 H HN 0.284 nan 8.280 nan 0.000 0.526 150 Q N 1.001 120.788 119.800 -0.022 0.000 2.403 150 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 150 Q C 2.009 177.997 176.000 -0.019 0.000 0.932 150 Q CA 0.172 55.938 55.803 -0.060 0.000 0.945 150 Q CB -0.055 28.716 28.738 0.055 0.000 1.045 150 Q HN 0.456 nan 8.270 nan 0.000 0.511 151 L N -0.182 121.048 121.223 0.012 0.000 2.201 151 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 151 L C 1.936 178.813 176.870 0.012 0.000 1.105 151 L CA 1.130 55.980 54.840 0.016 0.000 0.775 151 L CB -0.164 41.916 42.059 0.035 0.000 0.913 151 L HN 0.264 nan 8.230 nan 0.000 0.440 152 Y N -0.115 120.110 120.300 -0.125 0.000 2.206 152 Y HA -0.182 4.368 4.550 -0.000 0.000 0.292 152 Y C 2.370 178.186 175.900 -0.140 0.000 1.123 152 Y CA 1.461 59.481 58.100 -0.134 0.000 1.142 152 Y CB 0.154 38.510 38.460 -0.174 0.000 1.006 152 Y HN 0.061 nan 8.280 nan 0.000 0.518 153 I N 0.278 120.836 120.570 -0.020 0.000 2.286 153 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 153 I C 1.759 177.842 176.117 -0.056 0.000 1.115 153 I CA 1.783 63.059 61.300 -0.039 0.000 1.392 153 I CB -1.050 36.921 38.000 -0.049 0.000 1.065 153 I HN 0.333 nan 8.210 nan 0.000 0.418 154 D N 0.449 120.816 120.400 -0.056 0.000 2.202 154 D HA -0.107 4.533 4.640 -0.000 0.000 0.214 154 D C 1.986 178.239 176.300 -0.078 0.000 0.967 154 D CA 0.832 54.802 54.000 -0.050 0.000 0.871 154 D CB 0.215 40.998 40.800 -0.029 0.000 1.020 154 D HN 0.090 nan 8.370 nan 0.000 0.474 155 E N -0.299 119.843 120.200 -0.097 0.000 2.427 155 E HA -0.066 4.283 4.350 -0.000 0.000 0.196 155 E C 1.686 178.171 176.600 -0.191 0.000 1.028 155 E CA 0.462 56.792 56.400 -0.116 0.000 0.864 155 E CB -0.019 29.625 29.700 -0.093 0.000 0.813 155 E HN 0.244 nan 8.360 nan 0.000 0.514 156 T N 0.161 114.544 114.554 -0.285 0.000 2.852 156 T HA -0.028 4.322 4.350 -0.000 0.000 0.256 156 T C 1.848 176.434 174.700 -0.189 0.000 1.038 156 T CA 0.657 62.545 62.100 -0.352 0.000 1.141 156 T CB 0.126 68.625 68.868 -0.616 0.000 0.869 156 T HN -0.051 nan 8.240 nan 0.000 0.439 157 V N 1.980 121.813 119.914 -0.135 0.000 3.141 157 V HA 0.075 4.195 4.120 -0.000 0.000 0.265 157 V C 1.770 177.826 176.094 -0.064 0.000 1.126 157 V CA 1.232 63.484 62.300 -0.080 0.000 1.141 157 V CB -0.574 31.217 31.823 -0.052 0.000 0.743 157 V HN 0.529 nan 8.190 nan 0.000 0.492 158 N N -1.288 117.370 118.700 -0.071 0.000 2.184 158 N HA 0.061 4.801 4.740 -0.000 0.000 0.206 158 N C 1.677 177.153 175.510 -0.058 0.000 1.151 158 N CA 0.478 53.496 53.050 -0.054 0.000 0.878 158 N CB 0.721 39.181 38.487 -0.044 0.000 1.014 158 N HN 0.295 nan 8.380 nan 0.000 0.512 159 S N 0.467 116.121 115.700 -0.077 0.000 2.475 159 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 159 S C 1.525 176.085 174.600 -0.066 0.000 1.042 159 S CA 0.356 58.513 58.200 -0.072 0.000 0.935 159 S CB 0.166 63.312 63.200 -0.089 0.000 0.801 159 S HN 0.230 nan 8.310 nan 0.000 0.509 160 N N 2.583 121.237 118.700 -0.077 0.000 2.022 160 N HA -0.033 4.707 4.740 -0.000 0.000 0.195 160 N C 1.754 177.238 175.510 -0.043 0.000 1.063 160 N CA 1.544 54.558 53.050 -0.061 0.000 0.851 160 N CB -0.710 37.737 38.487 -0.065 0.000 1.050 160 N HN 0.292 nan 8.380 nan 0.000 0.425 161 I N 1.469 122.015 120.570 -0.040 0.000 2.163 161 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 161 I C -0.634 175.468 176.117 -0.026 0.000 1.085 161 I CA 1.402 62.685 61.300 -0.029 0.000 1.347 161 I CB -2.517 35.468 38.000 -0.026 0.000 1.044 161 I HN 0.085 nan 8.210 nan 0.000 0.408 162 P HA -0.081 nan 4.420 nan 0.000 0.217 162 P C 1.754 179.040 177.300 -0.024 0.000 1.150 162 P CA 1.564 64.649 63.100 -0.025 0.000 0.832 162 P CB -0.075 31.609 31.700 -0.026 0.000 0.787 163 T N -1.422 113.115 114.554 -0.029 0.000 2.937 163 T HA -0.084 4.266 4.350 -0.000 0.000 0.260 163 T C 1.718 176.404 174.700 -0.023 0.000 1.051 163 T CA 0.794 62.878 62.100 -0.026 0.000 1.141 163 T CB -0.823 68.026 68.868 -0.031 0.000 0.879 163 T HN 0.217 nan 8.240 nan 0.000 0.459 164 N N 1.551 120.237 118.700 -0.024 0.000 2.025 164 N HA -0.069 4.671 4.740 -0.000 0.000 0.194 164 N C 1.445 176.945 175.510 -0.017 0.000 1.044 164 N CA 1.127 54.165 53.050 -0.020 0.000 0.851 164 N CB -0.240 38.234 38.487 -0.021 0.000 1.036 164 N HN 0.328 nan 8.380 nan 0.000 0.422 165 L N 0.954 122.167 121.223 -0.017 0.000 2.693 165 L HA 0.071 4.411 4.340 -0.000 0.000 0.242 165 L C 2.348 179.210 176.870 -0.014 0.000 1.157 165 L CA -0.104 54.727 54.840 -0.014 0.000 0.929 165 L CB -0.157 41.893 42.059 -0.014 0.000 1.103 165 L HN 0.260 nan 8.230 nan 0.000 0.430 166 R N -0.047 120.444 120.500 -0.015 0.000 2.005 166 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 166 R C 2.071 178.362 176.300 -0.014 0.000 1.308 166 R CA 0.992 57.084 56.100 -0.014 0.000 1.022 166 R CB -0.456 29.835 30.300 -0.015 0.000 0.883 166 R HN 0.134 nan 8.270 nan 0.000 0.470 167 V N 2.029 121.935 119.914 -0.014 0.000 2.515 167 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 167 V C 2.315 178.401 176.094 -0.013 0.000 1.058 167 V CA 1.543 63.835 62.300 -0.014 0.000 1.064 167 V CB -0.342 31.473 31.823 -0.014 0.000 0.675 167 V HN 0.451 nan 8.190 nan 0.000 0.461 168 L N 0.304 121.519 121.223 -0.013 0.000 1.976 168 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 168 L C 2.732 179.595 176.870 -0.012 0.000 1.071 168 L CA 2.418 57.251 54.840 -0.012 0.000 0.746 168 L CB -0.551 41.502 42.059 -0.011 0.000 0.890 168 L HN 0.356 nan 8.230 nan 0.000 0.432 169 R N -0.367 120.126 120.500 -0.012 0.000 2.112 169 R HA -0.273 4.067 4.340 -0.000 0.000 0.242 169 R C 2.481 178.774 176.300 -0.012 0.000 1.137 169 R CA 2.305 58.399 56.100 -0.011 0.000 0.944 169 R CB -0.780 29.514 30.300 -0.011 0.000 0.857 169 R HN 0.503 nan 8.270 nan 0.000 0.435 170 S N -0.400 115.293 115.700 -0.012 0.000 2.387 170 S HA -0.173 4.297 4.470 -0.000 0.000 0.230 170 S C 1.911 176.502 174.600 -0.014 0.000 1.035 170 S CA 1.575 59.768 58.200 -0.013 0.000 1.014 170 S CB -0.247 62.945 63.200 -0.013 0.000 0.836 170 S HN 0.470 nan 8.310 nan 0.000 0.466 171 I N 0.223 120.785 120.570 -0.014 0.000 2.235 171 I HA -0.027 4.143 4.170 -0.000 0.000 0.241 171 I C 2.121 178.228 176.117 -0.015 0.000 1.085 171 I CA 0.728 62.019 61.300 -0.015 0.000 1.378 171 I CB -0.172 37.818 38.000 -0.016 0.000 1.076 171 I HN 0.319 nan 8.210 nan 0.000 0.415 172 L N 0.880 122.095 121.223 -0.014 0.000 2.265 172 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 172 L C 2.099 178.962 176.870 -0.013 0.000 1.117 172 L CA 1.832 56.665 54.840 -0.013 0.000 0.782 172 L CB -0.813 41.240 42.059 -0.011 0.000 0.914 172 L HN 0.276 nan 8.230 nan 0.000 0.441 173 E N -1.143 119.050 120.200 -0.012 0.000 2.158 173 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 173 E C 1.816 178.408 176.600 -0.013 0.000 0.982 173 E CA 0.769 57.162 56.400 -0.012 0.000 0.823 173 E CB -0.177 29.516 29.700 -0.011 0.000 0.766 173 E HN 0.629 nan 8.360 nan 0.000 0.468 174 N N 0.902 119.593 118.700 -0.014 0.000 2.244 174 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 174 N C 1.871 177.371 175.510 -0.017 0.000 1.016 174 N CA 0.495 53.536 53.050 -0.015 0.000 0.866 174 N CB 0.172 38.649 38.487 -0.017 0.000 0.980 174 N HN 0.131 nan 8.380 nan 0.000 0.430 175 L N 0.861 122.074 121.223 -0.017 0.000 2.044 175 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 175 L C 2.782 179.643 176.870 -0.015 0.000 1.075 175 L CA 0.768 55.597 54.840 -0.018 0.000 0.747 175 L CB -0.753 41.295 42.059 -0.018 0.000 0.903 175 L HN 0.230 nan 8.230 nan 0.000 0.435 176 R N 0.778 121.270 120.500 -0.014 0.000 2.140 176 R HA -0.253 4.087 4.340 -0.000 0.000 0.250 176 R C 2.476 178.769 176.300 -0.012 0.000 1.150 176 R CA 2.383 58.476 56.100 -0.012 0.000 0.966 176 R CB -0.181 30.112 30.300 -0.011 0.000 0.869 176 R HN 0.515 nan 8.270 nan 0.000 0.445 177 S N -0.307 115.386 115.700 -0.012 0.000 2.388 177 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 177 S C 1.773 176.365 174.600 -0.013 0.000 1.034 177 S CA 0.278 58.471 58.200 -0.012 0.000 0.963 177 S CB 0.015 63.208 63.200 -0.012 0.000 0.827 177 S HN 0.217 nan 8.310 nan 0.000 0.481 178 K N 1.252 121.643 120.400 -0.015 0.000 2.147 178 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 178 K C 2.037 178.628 176.600 -0.015 0.000 1.049 178 K CA 0.726 57.003 56.287 -0.016 0.000 0.936 178 K CB -0.652 31.836 32.500 -0.019 0.000 0.722 178 K HN 0.395 nan 8.250 nan 0.000 0.446 179 I N 2.082 122.644 120.570 -0.015 0.000 2.252 179 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 179 I C 2.368 178.478 176.117 -0.012 0.000 1.102 179 I CA 1.657 62.949 61.300 -0.014 0.000 1.385 179 I CB -0.375 37.617 38.000 -0.013 0.000 1.064 179 I HN 0.210 nan 8.210 nan 0.000 0.414 180 Q N 2.355 122.148 119.800 -0.011 0.000 2.079 180 Q HA -0.241 4.099 4.340 -0.000 0.000 0.200 180 Q C 1.943 177.938 176.000 -0.009 0.000 0.974 180 Q CA 2.635 58.432 55.803 -0.010 0.000 0.840 180 Q CB -0.617 28.115 28.738 -0.009 0.000 0.898 180 Q HN 0.521 nan 8.270 nan 0.000 0.430 181 K N -0.082 120.312 120.400 -0.009 0.000 2.152 181 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 181 K C 1.585 178.181 176.600 -0.006 0.000 1.048 181 K CA 1.566 57.848 56.287 -0.007 0.000 0.933 181 K CB -0.580 31.915 32.500 -0.009 0.000 0.721 181 K HN 0.207 nan 8.250 nan 0.000 0.447 182 L N 1.686 122.904 121.223 -0.007 0.000 1.961 182 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 182 L C 2.615 179.482 176.870 -0.005 0.000 1.075 182 L CA 2.130 56.966 54.840 -0.006 0.000 0.749 182 L CB -1.186 40.868 42.059 -0.008 0.000 0.890 182 L HN 0.440 nan 8.230 nan 0.000 0.433 183 E N -1.439 118.756 120.200 -0.007 0.000 2.284 183 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 183 E C 2.167 178.760 176.600 -0.010 0.000 1.008 183 E CA 1.305 57.699 56.400 -0.009 0.000 0.829 183 E CB 0.008 29.701 29.700 -0.010 0.000 0.744 183 E HN 0.347 nan 8.360 nan 0.000 0.491 184 S N -0.754 114.942 115.700 -0.008 0.000 2.492 184 S HA -0.053 4.417 4.470 -0.000 0.000 0.218 184 S C 1.435 176.033 174.600 -0.002 0.000 1.016 184 S CA 0.407 58.602 58.200 -0.008 0.000 0.916 184 S CB 0.075 63.271 63.200 -0.007 0.000 0.791 184 S HN 0.294 nan 8.310 nan 0.000 0.513 185 D N 0.865 121.266 120.400 0.003 0.000 2.120 185 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 185 D C 1.942 178.253 176.300 0.018 0.000 0.972 185 D CA 0.871 54.880 54.000 0.015 0.000 0.837 185 D CB -0.203 40.602 40.800 0.010 0.000 0.989 185 D HN 0.235 nan 8.370 nan 0.000 0.469 186 V N 0.199 120.117 119.914 0.007 0.000 2.358 186 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 186 V C 2.593 178.684 176.094 -0.005 0.000 1.047 186 V CA 1.685 63.989 62.300 0.007 0.000 1.035 186 V CB -0.414 31.409 31.823 0.001 0.000 0.658 186 V HN 0.171 nan 8.190 nan 0.000 0.452 187 S N -0.533 115.156 115.700 -0.019 0.000 2.420 187 S HA -0.217 4.253 4.470 -0.000 0.000 0.237 187 S C 2.107 176.662 174.600 -0.075 0.000 1.023 187 S CA 1.421 59.597 58.200 -0.041 0.000 0.991 187 S CB -0.311 62.866 63.200 -0.039 0.000 0.792 187 S HN 0.656 nan 8.310 nan 0.000 0.488 188 A N 0.198 122.984 122.820 -0.056 0.000 1.933 188 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 188 A C 1.985 179.475 177.584 -0.157 0.000 1.175 188 A CA 1.667 53.642 52.037 -0.103 0.000 0.628 188 A CB -0.554 18.484 19.000 0.063 0.000 0.814 188 A HN 0.521 nan 8.150 nan 0.000 0.444 189 Q N -1.148 118.664 119.800 0.020 0.000 2.365 189 Q HA 0.186 4.526 4.340 -0.000 0.000 0.203 189 Q C 1.456 177.458 176.000 0.004 0.000 0.929 189 Q CA 0.296 56.157 55.803 0.097 0.000 0.948 189 Q CB -0.052 28.756 28.738 0.115 0.000 1.043 189 Q HN 0.555 nan 8.270 nan 0.000 0.505 190 M N -0.998 118.560 119.600 -0.071 0.000 2.334 190 M HA 0.051 4.530 4.480 -0.000 0.000 0.266 190 M C 0.917 177.149 176.300 -0.112 0.000 1.082 190 M CA 0.913 56.172 55.300 -0.070 0.000 1.141 190 M CB -0.106 32.455 32.600 -0.066 0.000 1.380 190 M HN 0.080 nan 8.290 nan 0.000 0.440 191 E N -0.625 119.427 120.200 -0.245 0.000 2.400 191 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 191 E C 1.284 177.710 176.600 -0.290 0.000 1.012 191 E CA 0.619 56.840 56.400 -0.299 0.000 0.875 191 E CB -0.115 29.345 29.700 -0.399 0.000 0.859 191 E HN 0.428 nan 8.360 nan 0.000 0.498 192 Y N -1.741 118.557 120.300 -0.003 0.000 2.511 192 Y HA 0.085 4.635 4.550 -0.000 0.000 0.279 192 Y C 1.111 177.011 175.900 -0.001 0.000 1.157 192 Y CA -0.273 57.825 58.100 -0.002 0.000 1.300 192 Y CB 0.021 38.479 38.460 -0.004 0.000 1.052 192 Y HN 0.013 nan 8.280 nan 0.000 0.529 193 C N -0.707 118.643 119.300 0.082 0.000 2.849 193 C HA 0.283 4.743 4.460 -0.000 0.000 0.271 193 C C 2.026 177.025 174.990 0.016 0.000 1.519 193 C CA -0.624 58.425 59.018 0.051 0.000 1.783 193 C CB -0.983 26.784 27.740 0.045 0.000 2.869 193 C HN 0.430 nan 8.230 nan 0.000 0.527 194 R N 1.528 122.029 120.500 0.003 0.000 2.153 194 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 194 R C 0.810 177.115 176.300 0.009 0.000 1.072 194 R CA 1.162 57.259 56.100 -0.005 0.000 0.990 194 R CB 0.122 30.410 30.300 -0.020 0.000 0.889 194 R HN 0.641 nan 8.270 nan 0.000 0.452 195 T N -0.289 114.279 114.554 0.024 0.000 2.879 195 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 195 T C -2.591 172.130 174.700 0.034 0.000 0.993 195 T CA -1.873 60.243 62.100 0.027 0.000 0.975 195 T CB 2.447 71.333 68.868 0.030 0.000 0.981 195 T HN -0.136 nan 8.240 nan 0.000 0.439 196 P HA 0.409 nan 4.420 nan 0.000 0.281 196 P C 0.578 177.892 177.300 0.024 0.000 1.249 196 P CA -0.619 62.496 63.100 0.026 0.000 0.810 196 P CB 0.503 32.215 31.700 0.019 0.000 1.008 197 C N 0.418 119.732 119.300 0.024 0.000 2.767 197 C HA 0.691 5.150 4.460 -0.000 0.000 0.353 197 C C 0.582 175.580 174.990 0.014 0.000 1.376 197 C CA 0.000 59.029 59.018 0.018 0.000 2.284 197 C CB -0.779 26.972 27.740 0.018 0.000 2.535 197 C HN 0.808 nan 8.230 nan 0.000 0.745 198 T N -1.447 113.112 114.554 0.009 0.000 2.868 198 T HA 0.681 5.030 4.350 -0.000 0.000 0.306 198 T C -0.858 173.843 174.700 0.002 0.000 1.224 198 T CA -0.524 61.580 62.100 0.006 0.000 1.012 198 T CB 0.931 69.802 68.868 0.005 0.000 1.221 198 T HN 1.717 nan 8.240 nan 0.000 0.499 199 V N -0.875 119.039 119.914 -0.000 0.000 2.735 199 V HA 0.830 4.950 4.120 -0.000 0.000 0.310 199 V C -0.247 175.844 176.094 -0.006 0.000 1.061 199 V CA -0.927 61.371 62.300 -0.004 0.000 0.913 199 V CB 1.988 33.808 31.823 -0.004 0.000 1.005 199 V HN 0.996 nan 8.190 nan 0.000 0.428 200 S N 2.050 117.744 115.700 -0.009 0.000 2.426 200 S HA 0.364 4.834 4.470 -0.000 0.000 0.236 200 S C -0.340 174.256 174.600 -0.008 0.000 1.368 200 S CA -0.340 57.855 58.200 -0.008 0.000 1.154 200 S CB 0.360 63.555 63.200 -0.009 0.000 1.037 200 S HN 0.857 nan 8.310 nan 0.000 0.481 201 c N 3.892 122.489 118.600 -0.005 0.000 2.206 201 c HA 0.384 4.954 4.570 -0.000 0.000 0.324 201 c C 0.485 174.575 174.090 -0.000 0.000 1.120 201 c CA -1.498 54.830 56.329 -0.001 0.000 1.546 201 c CB -1.454 41.053 42.510 -0.006 0.000 2.023 201 c HN 0.645 nan 8.230 nan 0.000 0.448 202 N N 2.597 121.306 118.700 0.014 0.000 2.431 202 N HA 0.272 5.012 4.740 -0.000 0.000 0.265 202 N C 0.083 175.583 175.510 -0.016 0.000 1.184 202 N CA 0.044 53.098 53.050 0.007 0.000 0.943 202 N CB 0.463 38.964 38.487 0.023 0.000 1.080 202 N HN 0.567 nan 8.380 nan 0.000 0.477 203 I N 3.767 124.320 120.570 -0.030 0.000 2.683 203 I HA 0.044 4.213 4.170 -0.000 0.000 0.286 203 I C -1.509 174.567 176.117 -0.068 0.000 1.175 203 I CA -1.298 59.971 61.300 -0.052 0.000 1.429 203 I CB 0.085 38.066 38.000 -0.032 0.000 1.371 203 I HN 0.279 nan 8.210 nan 0.000 0.569 204 P HA 0.086 nan 4.420 nan 0.000 0.272 204 P C 0.791 178.073 177.300 -0.031 0.000 1.240 204 P CA -0.452 62.587 63.100 -0.102 0.000 0.791 204 P CB 0.759 32.347 31.700 -0.186 0.000 0.978 205 V N 0.818 120.721 119.914 -0.019 0.000 2.239 205 V HA -0.107 4.013 4.120 -0.000 0.000 0.242 205 V C 1.512 177.611 176.094 0.009 0.000 1.038 205 V CA 1.045 63.340 62.300 -0.009 0.000 1.002 205 V CB -0.718 31.095 31.823 -0.016 0.000 0.641 205 V HN 0.476 nan 8.190 nan 0.000 0.449 206 V N 0.763 120.692 119.914 0.026 0.000 2.752 206 V HA 0.218 4.338 4.120 -0.000 0.000 0.306 206 V C 0.189 176.303 176.094 0.033 0.000 1.099 206 V CA 1.362 63.675 62.300 0.022 0.000 1.240 206 V CB 0.845 32.684 31.823 0.026 0.000 0.887 206 V HN 0.545 nan 8.190 nan 0.000 0.499 207 S N 3.014 118.702 115.700 -0.021 0.000 2.757 207 S HA 0.967 5.437 4.470 -0.000 0.000 0.285 207 S C -0.213 174.340 174.600 -0.078 0.000 1.196 207 S CA 0.358 58.535 58.200 -0.039 0.000 0.856 207 S CB 1.361 64.540 63.200 -0.034 0.000 1.212 207 S HN 2.208 nan 8.310 nan 0.000 0.516 208 G N 1.232 109.976 108.800 -0.095 0.000 2.347 208 G HA2 0.108 4.067 3.960 -0.000 0.000 0.224 208 G HA3 0.108 4.067 3.960 -0.000 0.000 0.224 208 G C -0.357 174.469 174.900 -0.122 0.000 1.318 208 G CA 0.204 45.243 45.100 -0.101 0.000 1.016 208 G HN 0.642 nan 8.290 nan 0.000 0.469 209 K N 0.722 121.058 120.400 -0.108 0.000 2.009 209 K HA 0.194 4.514 4.320 -0.000 0.000 0.210 209 K C 0.943 177.473 176.600 -0.117 0.000 1.049 209 K CA 2.453 58.678 56.287 -0.103 0.000 0.929 209 K CB -0.132 32.323 32.500 -0.074 0.000 0.714 209 K HN 0.801 nan 8.250 nan 0.000 0.440 210 E N -3.306 116.824 120.200 -0.117 0.000 2.402 210 E HA 0.167 4.517 4.350 -0.000 0.000 0.270 210 E C 0.005 176.513 176.600 -0.153 0.000 1.131 210 E CA -0.614 55.722 56.400 -0.107 0.000 0.884 210 E CB -0.033 29.627 29.700 -0.067 0.000 1.564 210 E HN -0.069 nan 8.360 nan 0.000 0.456 211 c N -0.290 118.223 118.600 -0.145 0.000 2.446 211 c HA 0.007 4.577 4.570 -0.000 0.000 0.279 211 c C 2.153 176.090 174.090 -0.255 0.000 1.366 211 c CA 1.155 57.352 56.329 -0.220 0.000 1.763 211 c CB -0.920 41.516 42.510 -0.123 0.000 1.929 211 c HN 0.861 nan 8.230 nan 0.000 0.509 212 E N 1.813 121.870 120.200 -0.238 0.000 2.006 212 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 212 E C 2.090 178.537 176.600 -0.255 0.000 0.993 212 E CA 1.432 57.666 56.400 -0.278 0.000 0.808 212 E CB -0.527 28.983 29.700 -0.317 0.000 0.764 212 E HN 0.388 nan 8.360 nan 0.000 0.449 213 E N 0.340 120.408 120.200 -0.220 0.000 2.132 213 E HA -0.267 4.083 4.350 -0.000 0.000 0.218 213 E C 2.219 178.703 176.600 -0.194 0.000 1.058 213 E CA 2.101 58.390 56.400 -0.186 0.000 0.882 213 E CB -0.528 29.084 29.700 -0.146 0.000 0.774 213 E HN 0.450 nan 8.360 nan 0.000 0.467 214 I N 0.116 120.547 120.570 -0.232 0.000 2.394 214 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 214 I C 2.557 178.506 176.117 -0.281 0.000 1.136 214 I CA 0.358 61.491 61.300 -0.277 0.000 1.425 214 I CB -0.145 37.601 38.000 -0.423 0.000 1.079 214 I HN 0.128 nan 8.210 nan 0.000 0.425 215 I N 0.931 121.335 120.570 -0.277 0.000 2.394 215 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 215 I C 2.499 178.513 176.117 -0.172 0.000 1.136 215 I CA 1.631 62.801 61.300 -0.217 0.000 1.425 215 I CB -0.324 37.555 38.000 -0.202 0.000 1.079 215 I HN 0.041 nan 8.210 nan 0.000 0.425 216 R N 0.212 120.602 120.500 -0.183 0.000 2.090 216 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 216 R C 1.420 177.648 176.300 -0.121 0.000 1.110 216 R CA 0.858 56.864 56.100 -0.156 0.000 0.973 216 R CB -0.138 30.055 30.300 -0.179 0.000 0.869 216 R HN 0.250 nan 8.270 nan 0.000 0.440 217 K N 0.390 120.716 120.400 -0.124 0.000 2.706 217 K HA 0.084 4.404 4.320 -0.000 0.000 0.217 217 K C 0.295 176.842 176.600 -0.088 0.000 1.019 217 K CA 0.465 56.694 56.287 -0.097 0.000 1.181 217 K CB 0.294 32.736 32.500 -0.096 0.000 0.940 217 K HN 0.326 nan 8.250 nan 0.000 0.491 218 G N 1.486 110.231 108.800 -0.093 0.000 2.323 218 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.292 218 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.292 218 G C 0.202 175.067 174.900 -0.059 0.000 1.040 218 G CA 0.060 45.117 45.100 -0.072 0.000 0.942 218 G HN 0.479 nan 8.290 nan 0.000 0.506 219 G N -0.562 108.186 108.800 -0.086 0.000 2.571 219 G HA2 0.584 4.544 3.960 -0.000 0.000 0.327 219 G HA3 0.584 4.544 3.960 -0.000 0.000 0.327 219 G C 0.673 175.568 174.900 -0.008 0.000 1.008 219 G CA -0.095 44.988 45.100 -0.029 0.000 1.136 219 G HN 0.284 nan 8.290 nan 0.000 0.444 220 E N 1.189 121.408 120.200 0.032 0.000 2.201 220 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 220 E C 1.655 178.290 176.600 0.059 0.000 0.957 220 E CA 0.487 56.900 56.400 0.021 0.000 0.858 220 E CB -0.419 29.282 29.700 0.002 0.000 0.816 220 E HN 0.560 nan 8.360 nan 0.000 0.475 221 T N 0.641 115.231 114.554 0.062 0.000 2.853 221 T HA 0.203 4.553 4.350 -0.000 0.000 0.298 221 T C 0.427 175.197 174.700 0.116 0.000 0.978 221 T CA -0.296 61.837 62.100 0.056 0.000 1.152 221 T CB 0.634 69.473 68.868 -0.048 0.000 0.914 221 T HN -0.256 nan 8.240 nan 0.000 0.539 222 S N 3.849 119.619 115.700 0.117 0.000 2.465 222 S HA 0.370 4.840 4.470 -0.000 0.000 0.280 222 S C 0.370 174.953 174.600 -0.029 0.000 1.232 222 S CA -0.544 57.716 58.200 0.100 0.000 1.066 222 S CB -0.219 63.088 63.200 0.177 0.000 0.929 222 S HN 0.977 nan 8.310 nan 0.000 0.494 223 E N 2.650 122.665 120.200 -0.309 0.000 2.357 223 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 223 E C -1.041 175.131 176.600 -0.714 0.000 1.164 223 E CA -1.017 55.078 56.400 -0.508 0.000 0.893 223 E CB 0.498 30.076 29.700 -0.203 0.000 1.619 223 E HN 0.367 nan 8.360 nan 0.000 0.464 224 M N 2.464 121.818 119.600 -0.410 0.000 2.194 224 M HA 0.281 4.761 4.480 -0.000 0.000 0.347 224 M C -1.720 174.369 176.300 -0.352 0.000 1.439 224 M CA 0.113 55.277 55.300 -0.227 0.000 1.131 224 M CB -0.644 31.928 32.600 -0.048 0.000 1.733 224 M HN 0.621 nan 8.290 nan 0.000 0.467 225 Y N 4.008 124.240 120.300 -0.113 0.000 2.596 225 Y HA 0.607 5.157 4.550 -0.000 0.000 0.326 225 Y C -0.328 175.533 175.900 -0.065 0.000 1.167 225 Y CA -1.028 57.019 58.100 -0.087 0.000 1.246 225 Y CB 1.151 39.550 38.460 -0.101 0.000 1.347 225 Y HN 0.629 nan 8.280 nan 0.000 0.515 226 L N 3.206 124.490 121.223 0.102 0.000 2.346 226 L HA 0.716 5.056 4.340 -0.000 0.000 0.274 226 L C -0.843 175.994 176.870 -0.056 0.000 1.007 226 L CA -0.830 54.015 54.840 0.008 0.000 0.818 226 L CB 1.234 43.286 42.059 -0.012 0.000 1.284 226 L HN 0.598 nan 8.230 nan 0.000 0.424 227 I N 0.855 121.311 120.570 -0.190 0.000 3.239 227 I HA 0.670 4.840 4.170 -0.000 0.000 0.314 227 I C -1.517 174.321 176.117 -0.465 0.000 1.126 227 I CA -0.725 60.398 61.300 -0.294 0.000 0.973 227 I CB 2.268 40.091 38.000 -0.296 0.000 1.252 227 I HN 0.803 nan 8.210 nan 0.000 0.463 228 Q N 2.923 122.501 119.800 -0.369 0.000 2.418 228 Q HA 0.366 4.706 4.340 -0.000 0.000 0.240 228 Q C -2.705 173.178 176.000 -0.195 0.000 0.859 228 Q CA -1.177 54.430 55.803 -0.328 0.000 0.916 228 Q CB 3.209 31.832 28.738 -0.192 0.000 1.448 228 Q HN 0.605 nan 8.270 nan 0.000 0.439 229 P HA 0.282 nan 4.420 nan 0.000 0.280 229 P C -0.909 176.371 177.300 -0.033 0.000 1.431 229 P CA 0.261 63.317 63.100 -0.074 0.000 1.058 229 P CB 0.511 32.183 31.700 -0.047 0.000 1.521 230 D N -0.621 119.761 120.400 -0.029 0.000 2.861 230 D HA 0.109 4.749 4.640 -0.000 0.000 0.216 230 D C 1.093 177.390 176.300 -0.005 0.000 1.323 230 D CA -0.271 53.726 54.000 -0.004 0.000 0.917 230 D CB 1.310 42.123 40.800 0.021 0.000 1.582 230 D HN -0.218 nan 8.370 nan 0.000 0.576 231 S N 1.686 117.382 115.700 -0.006 0.000 2.400 231 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 231 S C 1.356 175.959 174.600 0.006 0.000 1.025 231 S CA 1.080 59.277 58.200 -0.005 0.000 0.993 231 S CB -0.192 63.005 63.200 -0.005 0.000 0.808 231 S HN 0.261 nan 8.310 nan 0.000 0.478 232 S N 0.900 116.608 115.700 0.013 0.000 2.851 232 S HA 0.428 4.898 4.470 -0.000 0.000 0.227 232 S C -0.084 174.536 174.600 0.033 0.000 0.958 232 S CA 0.246 58.459 58.200 0.021 0.000 0.990 232 S CB -0.493 62.721 63.200 0.022 0.000 0.790 232 S HN 0.563 nan 8.310 nan 0.000 0.509 233 V N 1.488 121.423 119.914 0.035 0.000 3.098 233 V HA 0.376 4.496 4.120 -0.000 0.000 0.294 233 V C -1.278 174.843 176.094 0.044 0.000 1.351 233 V CA -1.443 60.890 62.300 0.055 0.000 0.999 233 V CB 2.146 34.026 31.823 0.096 0.000 1.104 233 V HN 0.387 nan 8.190 nan 0.000 0.438 234 K N 5.596 126.028 120.400 0.052 0.000 2.219 234 K HA 0.558 4.878 4.320 -0.000 0.000 0.258 234 K C -2.564 174.056 176.600 0.034 0.000 1.008 234 K CA -1.128 55.179 56.287 0.034 0.000 0.928 234 K CB -0.122 32.400 32.500 0.038 0.000 0.983 234 K HN 0.433 nan 8.250 nan 0.000 0.484 235 P HA -0.057 nan 4.420 nan 0.000 0.271 235 P C -1.320 175.968 177.300 -0.020 0.000 1.233 235 P CA 0.220 63.239 63.100 -0.135 0.000 0.795 235 P CB 0.048 31.686 31.700 -0.103 0.000 0.936 236 Y N -3.464 116.824 120.300 -0.020 0.000 2.609 236 Y HA 0.613 5.163 4.550 -0.000 0.000 0.336 236 Y C -0.260 175.623 175.900 -0.029 0.000 1.129 236 Y CA -1.583 56.500 58.100 -0.029 0.000 1.040 236 Y CB 1.006 39.443 38.460 -0.038 0.000 1.310 236 Y HN 0.097 nan 8.280 nan 0.000 0.460 237 R N 1.285 121.895 120.500 0.184 0.000 2.582 237 R HA 0.738 5.078 4.340 -0.000 0.000 0.271 237 R C -1.323 175.044 176.300 0.111 0.000 1.078 237 R CA -0.868 55.283 56.100 0.084 0.000 1.127 237 R CB 1.582 31.889 30.300 0.011 0.000 1.038 237 R HN 0.611 nan 8.270 nan 0.000 0.500 238 V N 2.241 122.202 119.914 0.079 0.000 3.036 238 V HA 0.113 4.233 4.120 -0.000 0.000 0.288 238 V C -1.553 174.636 176.094 0.159 0.000 1.407 238 V CA -0.853 61.514 62.300 0.112 0.000 0.983 238 V CB 1.919 33.870 31.823 0.214 0.000 1.128 238 V HN 0.702 nan 8.190 nan 0.000 0.439 239 Y N 3.781 124.157 120.300 0.126 0.000 2.314 239 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 239 Y C 0.180 176.229 175.900 0.248 0.000 1.266 239 Y CA 0.468 58.688 58.100 0.199 0.000 1.391 239 Y CB 1.050 39.672 38.460 0.270 0.000 1.306 239 Y HN 0.694 nan 8.280 nan 0.000 0.558 240 c N 5.330 123.831 118.600 -0.166 0.000 2.660 240 c HA 0.155 4.725 4.570 -0.000 0.000 0.336 240 c C -0.884 173.245 174.090 0.065 0.000 1.058 240 c CA -1.350 55.020 56.329 0.069 0.000 1.368 240 c CB -0.259 42.265 42.510 0.023 0.000 1.884 240 c HN 0.768 nan 8.230 nan 0.000 0.454 241 D N 3.042 123.647 120.400 0.341 0.000 2.455 241 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 241 D C 0.405 176.852 176.300 0.244 0.000 1.138 241 D CA 0.298 54.499 54.000 0.334 0.000 0.877 241 D CB 0.699 41.689 40.800 0.317 0.000 1.187 241 D HN 0.423 nan 8.370 nan 0.000 0.451 242 M N 3.266 122.976 119.600 0.182 0.000 2.705 242 M HA 0.171 4.651 4.480 -0.000 0.000 0.387 242 M C 0.037 176.411 176.300 0.124 0.000 1.204 242 M CA -0.165 55.208 55.300 0.122 0.000 0.905 242 M CB -0.549 32.087 32.600 0.059 0.000 1.394 242 M HN 0.340 nan 8.290 nan 0.000 0.515 243 N N 0.149 118.944 118.700 0.158 0.000 2.663 243 N HA 0.057 4.797 4.740 -0.000 0.000 0.250 243 N C 0.281 175.860 175.510 0.115 0.000 1.043 243 N CA 0.364 53.483 53.050 0.115 0.000 0.929 243 N CB 0.679 39.225 38.487 0.097 0.000 1.665 243 N HN 0.262 nan 8.380 nan 0.000 0.484 244 T N 0.394 115.015 114.554 0.111 0.000 2.901 244 T HA 0.146 4.496 4.350 -0.000 0.000 0.301 244 T C -0.104 174.687 174.700 0.151 0.000 1.012 244 T CA -0.218 61.906 62.100 0.041 0.000 1.135 244 T CB 0.806 69.608 68.868 -0.111 0.000 0.936 244 T HN 0.186 nan 8.240 nan 0.000 0.539 245 E N 2.715 122.988 120.200 0.121 0.000 2.023 245 E HA -0.306 4.044 4.350 -0.000 0.000 0.164 245 E C 0.018 176.816 176.600 0.330 0.000 1.456 245 E CA 0.305 56.844 56.400 0.232 0.000 0.617 245 E CB -1.380 28.491 29.700 0.284 0.000 1.042 245 E HN 0.810 nan 8.360 nan 0.000 0.301 246 N N -1.341 117.469 118.700 0.183 0.000 2.714 246 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 246 N C 0.615 176.175 175.510 0.084 0.000 1.117 246 N CA 1.342 54.456 53.050 0.106 0.000 0.719 246 N CB -1.559 36.962 38.487 0.058 0.000 1.081 246 N HN 0.844 nan 8.380 nan 0.000 0.557 247 G N -0.924 107.999 108.800 0.205 0.000 2.752 247 G HA2 0.169 4.128 3.960 -0.000 0.000 0.234 247 G HA3 0.169 4.128 3.960 -0.000 0.000 0.234 247 G C 0.736 175.557 174.900 -0.133 0.000 1.367 247 G CA 0.869 46.056 45.100 0.146 0.000 0.879 247 G HN 1.449 nan 8.290 nan 0.000 0.563 248 G N -2.446 106.269 108.800 -0.142 0.000 2.147 248 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 248 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 248 G C 0.336 175.029 174.900 -0.345 0.000 1.005 248 G CA 1.050 45.976 45.100 -0.290 0.000 0.713 248 G HN 1.401 nan 8.290 nan 0.000 0.515 249 W N -0.158 121.133 121.300 -0.016 0.000 2.449 249 W HA 0.638 5.298 4.660 -0.000 0.000 0.331 249 W C 0.402 176.950 176.519 0.048 0.000 1.119 249 W CA -0.285 57.074 57.345 0.022 0.000 1.240 249 W CB 1.674 31.156 29.460 0.036 0.000 1.251 249 W HN 0.084 nan 8.180 nan 0.000 0.576 250 T N 2.109 116.891 114.554 0.379 0.000 2.906 250 T HA 0.316 4.666 4.350 -0.000 0.000 0.302 250 T C -0.733 174.138 174.700 0.284 0.000 1.002 250 T CA -0.716 61.545 62.100 0.269 0.000 0.988 250 T CB 0.609 69.580 68.868 0.171 0.000 0.972 250 T HN 0.081 nan 8.240 nan 0.000 0.447 251 V N 5.283 125.379 119.914 0.303 0.000 2.455 251 V HA 0.248 4.368 4.120 -0.000 0.000 0.273 251 V C 1.456 177.628 176.094 0.130 0.000 1.045 251 V CA -0.289 62.136 62.300 0.209 0.000 0.976 251 V CB 0.215 32.176 31.823 0.230 0.000 0.993 251 V HN 0.926 nan 8.190 nan 0.000 0.475 252 I N 0.498 121.063 120.570 -0.008 0.000 3.854 252 I HA 0.336 4.506 4.170 -0.000 0.000 0.312 252 I C 0.687 176.619 176.117 -0.310 0.000 1.273 252 I CA 0.567 61.760 61.300 -0.179 0.000 1.298 252 I CB 0.304 38.188 38.000 -0.194 0.000 1.071 252 I HN 0.590 nan 8.210 nan 0.000 0.428 253 Q N 2.245 121.929 119.800 -0.193 0.000 2.313 253 Q HA 0.379 4.718 4.340 -0.000 0.000 0.260 253 Q C -2.136 173.749 176.000 -0.191 0.000 0.972 253 Q CA -0.306 55.472 55.803 -0.042 0.000 0.886 253 Q CB 2.651 31.623 28.738 0.391 0.000 1.373 253 Q HN 0.373 nan 8.270 nan 0.000 0.416 254 N N 2.146 120.684 118.700 -0.271 0.000 2.336 254 N HA 0.513 5.253 4.740 -0.000 0.000 0.290 254 N C -1.685 173.727 175.510 -0.162 0.000 1.058 254 N CA -0.403 52.516 53.050 -0.219 0.000 0.865 254 N CB 1.238 39.565 38.487 -0.267 0.000 1.581 254 N HN 0.435 nan 8.380 nan 0.000 0.480 255 R N 2.101 122.476 120.500 -0.209 0.000 2.670 255 R HA 0.407 4.747 4.340 -0.000 0.000 0.289 255 R C -0.194 175.956 176.300 -0.251 0.000 0.965 255 R CA -0.455 55.476 56.100 -0.282 0.000 0.899 255 R CB 1.535 31.639 30.300 -0.326 0.000 1.173 255 R HN 0.928 nan 8.270 nan 0.000 0.456 256 Q N -0.948 118.650 119.800 -0.336 0.000 1.897 256 Q HA 0.131 4.471 4.340 -0.000 0.000 0.200 256 Q C -0.659 175.138 176.000 -0.338 0.000 0.677 256 Q CA -0.082 55.557 55.803 -0.272 0.000 0.808 256 Q CB 0.708 29.340 28.738 -0.177 0.000 1.229 256 Q HN 0.581 nan 8.270 nan 0.000 0.421 257 D N -0.347 119.733 120.400 -0.534 0.000 3.236 257 D HA 0.291 4.931 4.640 -0.000 0.000 0.325 257 D C 0.567 176.453 176.300 -0.689 0.000 1.352 257 D CA -0.055 53.711 54.000 -0.390 0.000 0.979 257 D CB -0.271 40.518 40.800 -0.019 0.000 1.410 257 D HN -0.018 nan 8.370 nan 0.000 0.588 258 G N -0.984 107.793 108.800 -0.039 0.000 2.985 258 G HA2 0.036 3.996 3.960 -0.000 0.000 0.209 258 G HA3 0.036 3.996 3.960 -0.000 0.000 0.209 258 G C 1.131 176.052 174.900 0.036 0.000 1.165 258 G CA 0.720 45.859 45.100 0.065 0.000 0.776 258 G HN 0.522 nan 8.290 nan 0.000 0.541 259 S N -0.507 115.196 115.700 0.005 0.000 2.420 259 S HA -0.018 4.452 4.470 -0.000 0.000 0.237 259 S C 0.714 175.375 174.600 0.101 0.000 1.023 259 S CA 0.774 59.006 58.200 0.053 0.000 0.991 259 S CB -0.136 63.088 63.200 0.039 0.000 0.792 259 S HN 0.054 nan 8.310 nan 0.000 0.488 260 V N 1.536 121.549 119.914 0.165 0.000 2.789 260 V HA 0.431 4.551 4.120 -0.000 0.000 0.311 260 V C -0.836 175.459 176.094 0.335 0.000 1.073 260 V CA -1.107 61.337 62.300 0.240 0.000 0.921 260 V CB 1.894 33.905 31.823 0.315 0.000 1.009 260 V HN 0.168 nan 8.190 nan 0.000 0.426 261 D N 2.359 122.875 120.400 0.193 0.000 2.348 261 D HA 0.289 4.929 4.640 -0.000 0.000 0.253 261 D C -1.139 175.277 176.300 0.193 0.000 1.161 261 D CA 0.132 54.241 54.000 0.182 0.000 0.876 261 D CB 0.648 41.468 40.800 0.032 0.000 1.160 261 D HN 0.232 nan 8.370 nan 0.000 0.459 262 F N 1.830 121.849 119.950 0.114 0.000 2.325 262 F HA 0.514 5.041 4.527 -0.000 0.000 0.369 262 F C 1.006 176.924 175.800 0.196 0.000 1.095 262 F CA -0.635 57.491 58.000 0.209 0.000 1.082 262 F CB 1.833 40.967 39.000 0.225 0.000 1.289 262 F HN 0.445 nan 8.300 nan 0.000 0.462 263 G N 3.584 112.538 108.800 0.258 0.000 3.250 263 G HA2 0.186 4.146 3.960 -0.000 0.000 0.235 263 G HA3 0.186 4.146 3.960 -0.000 0.000 0.235 263 G C -0.842 174.217 174.900 0.266 0.000 3.899 263 G CA -0.984 44.311 45.100 0.326 0.000 0.435 263 G HN 0.512 nan 8.290 nan 0.000 0.310 264 R N 0.183 120.805 120.500 0.203 0.000 2.905 264 R HA 0.587 4.927 4.340 -0.000 0.000 0.260 264 R C 0.402 176.647 176.300 -0.091 0.000 1.086 264 R CA -1.078 55.040 56.100 0.030 0.000 0.978 264 R CB 1.762 31.861 30.300 -0.336 0.000 1.215 264 R HN 0.185 nan 8.270 nan 0.000 0.480 265 K N 0.534 120.793 120.400 -0.235 0.000 2.256 265 K HA -0.194 4.126 4.320 -0.000 0.000 0.255 265 K C 0.877 177.533 176.600 0.093 0.000 1.012 265 K CA 0.478 56.614 56.287 -0.252 0.000 0.841 265 K CB 0.316 32.785 32.500 -0.052 0.000 1.025 265 K HN 0.573 nan 8.250 nan 0.000 0.527 266 W N 1.455 122.744 121.300 -0.019 0.000 2.378 266 W HA -0.232 4.428 4.660 -0.000 0.000 0.313 266 W C 1.488 178.123 176.519 0.194 0.000 1.197 266 W CA 1.964 59.391 57.345 0.136 0.000 1.304 266 W CB -0.502 29.023 29.460 0.108 0.000 1.148 266 W HN 0.763 nan 8.180 nan 0.000 0.494 267 D N 0.189 120.733 120.400 0.241 0.000 2.160 267 D HA -0.240 4.400 4.640 -0.000 0.000 0.189 267 D C -0.805 175.504 176.300 0.014 0.000 1.003 267 D CA 2.918 56.984 54.000 0.111 0.000 0.846 267 D CB -1.187 39.707 40.800 0.156 0.000 0.949 267 D HN 0.038 nan 8.370 nan 0.000 0.446 268 P HA -0.082 nan 4.420 nan 0.000 0.223 268 P C 0.657 178.057 177.300 0.167 0.000 1.151 268 P CA 0.918 64.056 63.100 0.064 0.000 0.787 268 P CB -0.093 31.572 31.700 -0.058 0.000 0.788 269 Y N 0.871 121.230 120.300 0.099 0.000 2.293 269 Y HA -0.139 4.410 4.550 -0.000 0.000 0.291 269 Y C 2.453 178.268 175.900 -0.140 0.000 1.137 269 Y CA 1.338 59.483 58.100 0.076 0.000 1.202 269 Y CB -0.450 37.983 38.460 -0.045 0.000 0.990 269 Y HN -0.056 nan 8.280 nan 0.000 0.537 270 K N -0.124 120.144 120.400 -0.221 0.000 2.155 270 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 270 K C 1.484 177.967 176.600 -0.194 0.000 1.052 270 K CA 1.396 57.479 56.287 -0.339 0.000 0.948 270 K CB -0.034 32.292 32.500 -0.290 0.000 0.728 270 K HN 0.280 nan 8.250 nan 0.000 0.448 271 Q N 0.270 120.012 119.800 -0.097 0.000 2.250 271 Q HA 0.147 4.487 4.340 -0.000 0.000 0.200 271 Q C 0.731 176.653 176.000 -0.129 0.000 0.941 271 Q CA 0.913 56.664 55.803 -0.088 0.000 0.872 271 Q CB 0.687 29.411 28.738 -0.024 0.000 0.965 271 Q HN 0.519 nan 8.270 nan 0.000 0.480 272 G N 1.525 110.278 108.800 -0.078 0.000 2.619 272 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.686 272 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.686 272 G C -0.826 174.069 174.900 -0.008 0.000 1.256 272 G CA -0.445 44.550 45.100 -0.174 0.000 0.826 272 G HN 0.275 nan 8.290 nan 0.000 0.619 273 F N -1.967 117.941 119.950 -0.071 0.000 2.769 273 F HA 0.866 5.393 4.527 -0.000 0.000 0.313 273 F C 0.463 176.239 175.800 -0.041 0.000 1.146 273 F CA 0.003 57.945 58.000 -0.097 0.000 0.934 273 F CB 0.967 39.856 39.000 -0.185 0.000 1.283 273 F HN 2.559 nan 8.300 nan 0.000 0.443 274 G N 1.294 110.235 108.800 0.235 0.000 2.384 274 G HA2 0.084 4.044 3.960 -0.000 0.000 0.668 274 G HA3 0.084 4.044 3.960 -0.000 0.000 0.668 274 G C -2.209 172.761 174.900 0.116 0.000 1.280 274 G CA -1.039 44.184 45.100 0.205 0.000 0.992 274 G HN 0.965 nan 8.290 nan 0.000 0.512 275 N N 0.685 119.465 118.700 0.132 0.000 2.414 275 N HA 0.316 5.056 4.740 -0.000 0.000 0.256 275 N C 1.544 177.041 175.510 -0.022 0.000 1.029 275 N CA -0.024 53.055 53.050 0.048 0.000 0.948 275 N CB 1.877 40.403 38.487 0.064 0.000 1.102 275 N HN 0.437 nan 8.380 nan 0.000 0.496 276 V N 0.707 120.468 119.914 -0.255 0.000 2.626 276 V HA 0.023 4.142 4.120 -0.000 0.000 0.252 276 V C 1.008 177.009 176.094 -0.156 0.000 1.067 276 V CA 1.330 63.255 62.300 -0.625 0.000 1.081 276 V CB -0.712 30.794 31.823 -0.529 0.000 0.686 276 V HN 0.827 nan 8.190 nan 0.000 0.468 277 A N -0.555 122.253 122.820 -0.019 0.000 2.594 277 A HA 0.645 4.965 4.320 -0.000 0.000 0.296 277 A C -0.372 177.238 177.584 0.043 0.000 1.056 277 A CA 0.095 52.185 52.037 0.088 0.000 0.693 277 A CB 1.251 20.359 19.000 0.180 0.000 1.278 277 A HN 0.239 nan 8.150 nan 0.000 0.408 278 T N -0.605 113.975 114.554 0.043 0.000 2.893 278 T HA 0.641 4.991 4.350 -0.000 0.000 0.291 278 T C -0.340 174.355 174.700 -0.009 0.000 1.028 278 T CA -0.844 61.263 62.100 0.011 0.000 0.995 278 T CB 1.037 69.909 68.868 0.005 0.000 1.051 278 T HN 0.584 nan 8.240 nan 0.000 0.470 279 N N 1.692 120.374 118.700 -0.030 0.000 2.458 279 N HA 0.279 5.019 4.740 -0.000 0.000 0.258 279 N C 0.358 175.814 175.510 -0.090 0.000 1.219 279 N CA 0.125 53.134 53.050 -0.069 0.000 0.902 279 N CB 0.371 38.823 38.487 -0.058 0.000 1.076 279 N HN 0.688 nan 8.380 nan 0.000 0.455 280 T N 0.258 114.713 114.554 -0.165 0.000 2.766 280 T HA 0.008 4.358 4.350 -0.000 0.000 0.295 280 T C 0.019 174.648 174.700 -0.119 0.000 1.024 280 T CA -0.605 61.397 62.100 -0.163 0.000 1.018 280 T CB 0.209 68.903 68.868 -0.290 0.000 1.002 280 T HN 0.553 nan 8.240 nan 0.000 0.532 281 D N 0.454 120.804 120.400 -0.084 0.000 2.376 281 D HA 0.134 4.774 4.640 -0.000 0.000 0.278 281 D C 1.089 177.351 176.300 -0.062 0.000 1.384 281 D CA 0.201 54.167 54.000 -0.057 0.000 1.033 281 D CB -0.799 39.980 40.800 -0.036 0.000 1.102 281 D HN 0.999 nan 8.370 nan 0.000 0.530 282 G N 2.249 111.014 108.800 -0.058 0.000 2.272 282 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.280 282 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.280 282 G C -0.211 174.654 174.900 -0.058 0.000 1.067 282 G CA -0.051 45.022 45.100 -0.045 0.000 0.902 282 G HN 0.609 nan 8.290 nan 0.000 0.500 283 K N -0.038 120.299 120.400 -0.105 0.000 2.426 283 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 283 K C 1.227 177.760 176.600 -0.112 0.000 0.941 283 K CA -0.447 55.760 56.287 -0.134 0.000 0.808 283 K CB 1.164 33.459 32.500 -0.342 0.000 1.265 283 K HN 0.321 nan 8.250 nan 0.000 0.432 284 N N 0.845 119.540 118.700 -0.008 0.000 2.459 284 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 284 N C -0.001 175.544 175.510 0.058 0.000 1.046 284 N CA 0.662 53.729 53.050 0.029 0.000 0.904 284 N CB -0.089 38.433 38.487 0.059 0.000 0.964 284 N HN 0.556 nan 8.380 nan 0.000 0.444 285 Y N -0.403 119.875 120.300 -0.037 0.000 2.360 285 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 285 Y C -0.408 175.469 175.900 -0.039 0.000 1.039 285 Y CA -1.902 56.164 58.100 -0.057 0.000 1.109 285 Y CB 0.723 39.132 38.460 -0.085 0.000 1.201 285 Y HN -0.113 nan 8.280 nan 0.000 0.458 286 c N 4.644 123.244 118.600 -0.000 0.000 2.485 286 c HA 0.262 4.832 4.570 -0.000 0.000 0.408 286 c C 1.748 175.871 174.090 0.054 0.000 1.034 286 c CA 0.140 56.453 56.329 -0.027 0.000 1.267 286 c CB -1.407 41.118 42.510 0.025 0.000 1.703 286 c HN 1.163 nan 8.230 nan 0.000 0.530 287 G N 2.168 110.918 108.800 -0.083 0.000 3.061 287 G HA2 0.211 4.171 3.960 -0.000 0.000 0.208 287 G HA3 0.211 4.171 3.960 -0.000 0.000 0.208 287 G C 0.283 175.290 174.900 0.178 0.000 1.175 287 G CA 0.283 45.439 45.100 0.093 0.000 0.812 287 G HN 0.666 nan 8.290 nan 0.000 0.523 288 L N 0.297 121.613 121.223 0.155 0.000 2.370 288 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 288 L C -2.610 174.297 176.870 0.062 0.000 1.002 288 L CA -2.469 52.428 54.840 0.096 0.000 0.818 288 L CB 3.173 45.237 42.059 0.009 0.000 1.325 288 L HN -0.205 nan 8.230 nan 0.000 0.418 289 P HA 0.261 nan 4.420 nan 0.000 0.304 289 P C -0.207 177.022 177.300 -0.119 0.000 1.366 289 P CA -0.258 62.570 63.100 -0.454 0.000 0.859 289 P CB 1.614 32.592 31.700 -1.203 0.000 0.961 290 G N 2.907 111.732 108.800 0.042 0.000 2.553 290 G HA2 0.174 4.134 3.960 -0.000 0.000 0.278 290 G HA3 0.174 4.134 3.960 -0.000 0.000 0.278 290 G C -0.489 174.533 174.900 0.203 0.000 1.349 290 G CA -0.535 44.623 45.100 0.096 0.000 1.037 290 G HN 0.439 nan 8.290 nan 0.000 0.508 291 E N -0.699 119.621 120.200 0.200 0.000 2.301 291 E HA 0.498 4.848 4.350 -0.000 0.000 0.275 291 E C -1.098 175.761 176.600 0.431 0.000 1.030 291 E CA 0.043 56.600 56.400 0.262 0.000 0.852 291 E CB 1.309 31.159 29.700 0.249 0.000 1.060 291 E HN 0.531 nan 8.360 nan 0.000 0.401 292 Y N -0.513 119.916 120.300 0.214 0.000 2.765 292 Y HA 0.356 4.906 4.550 -0.000 0.000 0.350 292 Y C -2.158 173.757 175.900 0.025 0.000 1.196 292 Y CA -1.375 56.734 58.100 0.016 0.000 1.119 292 Y CB 0.871 39.302 38.460 -0.048 0.000 1.368 292 Y HN 0.626 nan 8.280 nan 0.000 0.463 293 W N 5.048 126.036 121.300 -0.521 0.000 2.683 293 W HA 0.625 5.285 4.660 -0.000 0.000 0.329 293 W C -2.032 174.247 176.519 -0.399 0.000 1.037 293 W CA -1.079 55.928 57.345 -0.563 0.000 1.232 293 W CB 2.098 30.972 29.460 -0.975 0.000 1.390 293 W HN 0.741 nan 8.180 nan 0.000 0.465 294 L N 5.588 126.290 121.223 -0.868 0.000 2.319 294 L HA 0.427 4.767 4.340 -0.000 0.000 0.280 294 L C 1.046 177.346 176.870 -0.951 0.000 1.099 294 L CA 0.312 54.743 54.840 -0.681 0.000 0.828 294 L CB 0.454 42.227 42.059 -0.476 0.000 1.150 294 L HN 0.610 nan 8.230 nan 0.000 0.442 295 G N 4.414 112.875 108.800 -0.565 0.000 2.109 295 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.249 295 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.249 295 G C 0.958 175.557 174.900 -0.501 0.000 1.126 295 G CA 0.456 45.300 45.100 -0.426 0.000 0.923 295 G HN 0.983 nan 8.290 nan 0.000 0.439 296 N N 2.111 120.496 118.700 -0.525 0.000 2.150 296 N HA -0.325 4.415 4.740 -0.000 0.000 0.196 296 N C 1.846 177.056 175.510 -0.500 0.000 0.982 296 N CA 2.308 54.908 53.050 -0.751 0.000 0.896 296 N CB -0.192 37.231 38.487 -1.773 0.000 1.077 296 N HN 0.768 nan 8.380 nan 0.000 0.621 297 D N 0.573 120.781 120.400 -0.320 0.000 2.221 297 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 297 D C 1.269 177.531 176.300 -0.063 0.000 0.982 297 D CA 1.181 55.197 54.000 0.028 0.000 0.857 297 D CB -0.310 40.592 40.800 0.170 0.000 0.934 297 D HN 0.314 nan 8.370 nan 0.000 0.475 298 K N -0.170 120.117 120.400 -0.189 0.000 2.152 298 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 298 K C 1.946 178.460 176.600 -0.144 0.000 1.048 298 K CA 1.108 57.265 56.287 -0.216 0.000 0.933 298 K CB -0.055 32.163 32.500 -0.470 0.000 0.721 298 K HN 0.330 nan 8.250 nan 0.000 0.447 299 I N -0.183 120.271 120.570 -0.192 0.000 2.731 299 I HA -0.164 4.006 4.170 -0.000 0.000 0.260 299 I C 2.382 178.442 176.117 -0.094 0.000 1.138 299 I CA 0.587 61.802 61.300 -0.142 0.000 1.461 299 I CB -0.215 37.666 38.000 -0.200 0.000 1.128 299 I HN 0.124 nan 8.210 nan 0.000 0.438 300 S N 0.914 116.585 115.700 -0.048 0.000 2.355 300 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 300 S C 2.067 176.647 174.600 -0.034 0.000 1.031 300 S CA 1.034 59.225 58.200 -0.014 0.000 0.993 300 S CB -0.556 62.721 63.200 0.129 0.000 0.859 300 S HN 0.431 nan 8.310 nan 0.000 0.453 301 Q N 1.474 121.272 119.800 -0.002 0.000 2.050 301 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 301 Q C 2.196 178.193 176.000 -0.005 0.000 0.980 301 Q CA 1.604 57.411 55.803 0.007 0.000 0.840 301 Q CB -0.700 28.059 28.738 0.034 0.000 0.898 301 Q HN 0.675 nan 8.270 nan 0.000 0.424 302 L N 0.902 122.123 121.223 -0.004 0.000 2.013 302 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 302 L C 2.541 179.387 176.870 -0.040 0.000 1.073 302 L CA 2.259 57.101 54.840 0.003 0.000 0.753 302 L CB -0.492 41.578 42.059 0.019 0.000 0.890 302 L HN 0.458 nan 8.230 nan 0.000 0.432 303 T N -4.069 110.419 114.554 -0.110 0.000 2.985 303 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 303 T C 1.777 176.390 174.700 -0.145 0.000 1.076 303 T CA 0.336 62.317 62.100 -0.198 0.000 1.135 303 T CB -0.274 68.322 68.868 -0.452 0.000 0.890 303 T HN 0.262 nan 8.240 nan 0.000 0.480 304 R N 0.009 120.450 120.500 -0.098 0.000 2.335 304 R HA 0.375 4.715 4.340 -0.000 0.000 0.223 304 R C 1.580 177.859 176.300 -0.036 0.000 0.940 304 R CA -0.002 56.058 56.100 -0.065 0.000 1.086 304 R CB -0.269 30.003 30.300 -0.046 0.000 1.073 304 R HN 0.443 nan 8.270 nan 0.000 0.504 305 M N -0.891 118.692 119.600 -0.028 0.000 2.514 305 M HA 0.108 4.588 4.480 -0.000 0.000 0.258 305 M C 0.669 176.968 176.300 -0.002 0.000 1.119 305 M CA 0.406 55.701 55.300 -0.010 0.000 1.111 305 M CB 0.945 33.543 32.600 -0.003 0.000 1.390 305 M HN 0.205 nan 8.290 nan 0.000 0.475 306 G N -0.290 108.506 108.800 -0.007 0.000 2.347 306 G HA2 0.207 4.166 3.960 -0.000 0.000 0.303 306 G HA3 0.207 4.166 3.960 -0.000 0.000 0.303 306 G C -3.255 171.655 174.900 0.017 0.000 1.481 306 G CA -1.277 43.832 45.100 0.014 0.000 0.914 306 G HN -0.220 nan 8.290 nan 0.000 0.638 307 P HA 0.281 nan 4.420 nan 0.000 0.260 307 P C -0.139 177.197 177.300 0.059 0.000 1.185 307 P CA 0.538 63.655 63.100 0.028 0.000 0.763 307 P CB 0.583 32.329 31.700 0.078 0.000 0.776 308 T N 3.252 117.812 114.554 0.010 0.000 2.770 308 T HA 0.296 4.646 4.350 -0.000 0.000 0.283 308 T C 0.042 174.840 174.700 0.164 0.000 0.988 308 T CA -0.746 61.401 62.100 0.078 0.000 0.957 308 T CB 0.783 69.644 68.868 -0.012 0.000 0.930 308 T HN 0.426 nan 8.240 nan 0.000 0.443 309 E N 3.012 123.360 120.200 0.248 0.000 2.283 309 E HA 0.631 4.980 4.350 -0.000 0.000 0.267 309 E C -1.126 175.753 176.600 0.465 0.000 1.045 309 E CA -1.029 55.576 56.400 0.341 0.000 0.884 309 E CB 1.209 31.166 29.700 0.428 0.000 1.106 309 E HN 0.338 nan 8.360 nan 0.000 0.408 310 L N 2.801 124.262 121.223 0.397 0.000 2.410 310 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 310 L C -2.043 174.827 176.870 -0.000 0.000 0.983 310 L CA -0.996 53.975 54.840 0.219 0.000 0.822 310 L CB 1.748 43.708 42.059 -0.165 0.000 1.285 310 L HN 0.666 nan 8.230 nan 0.000 0.409 311 L N 6.113 127.180 121.223 -0.259 0.000 2.341 311 L HA 0.675 5.014 4.340 -0.000 0.000 0.278 311 L C -1.262 175.348 176.870 -0.434 0.000 1.005 311 L CA -0.218 54.261 54.840 -0.602 0.000 0.818 311 L CB 1.496 42.885 42.059 -1.117 0.000 1.259 311 L HN 0.620 nan 8.230 nan 0.000 0.418 312 I N 4.618 124.980 120.570 -0.347 0.000 2.411 312 I HA 0.352 4.522 4.170 -0.000 0.000 0.284 312 I C -0.372 175.525 176.117 -0.367 0.000 1.012 312 I CA -0.472 60.660 61.300 -0.280 0.000 1.119 312 I CB 1.533 39.434 38.000 -0.166 0.000 1.261 312 I HN 0.630 nan 8.210 nan 0.000 0.448 313 E N 7.702 127.701 120.200 -0.335 0.000 2.248 313 E HA 0.731 5.081 4.350 -0.000 0.000 0.272 313 E C -0.591 175.838 176.600 -0.286 0.000 1.008 313 E CA -0.762 55.440 56.400 -0.330 0.000 0.856 313 E CB 2.054 31.581 29.700 -0.288 0.000 1.120 313 E HN 0.514 nan 8.360 nan 0.000 0.397 314 M N -0.234 119.188 119.600 -0.296 0.000 2.471 314 M HA 0.516 4.996 4.480 -0.000 0.000 0.284 314 M C -1.546 174.673 176.300 -0.134 0.000 1.203 314 M CA -0.818 54.362 55.300 -0.200 0.000 0.915 314 M CB 2.379 34.858 32.600 -0.203 0.000 1.734 314 M HN 0.394 nan 8.290 nan 0.000 0.485 315 E N 2.268 122.456 120.200 -0.019 0.000 2.234 315 E HA 0.350 4.700 4.350 -0.000 0.000 0.266 315 E C -1.563 175.113 176.600 0.127 0.000 0.877 315 E CA -0.661 55.762 56.400 0.038 0.000 0.758 315 E CB 1.819 31.478 29.700 -0.068 0.000 1.170 315 E HN 0.775 nan 8.360 nan 0.000 0.415 316 D N 2.512 123.057 120.400 0.242 0.000 2.348 316 D HA 0.014 4.654 4.640 -0.000 0.000 0.249 316 D C 0.386 176.783 176.300 0.163 0.000 1.110 316 D CA -0.444 53.688 54.000 0.220 0.000 0.967 316 D CB 0.483 41.276 40.800 -0.012 0.000 1.139 316 D HN 0.557 nan 8.370 nan 0.000 0.466 317 W N 0.232 121.642 121.300 0.183 0.000 2.595 317 W HA 0.058 4.718 4.660 -0.000 0.000 0.257 317 W C 2.076 178.618 176.519 0.039 0.000 1.267 317 W CA 0.270 57.649 57.345 0.057 0.000 1.300 317 W CB -0.230 29.220 29.460 -0.016 0.000 1.120 317 W HN 0.377 nan 8.180 nan 0.000 0.618 318 K N -0.744 119.804 120.400 0.247 0.000 2.116 318 K HA 0.166 4.486 4.320 -0.000 0.000 0.203 318 K C 1.702 178.357 176.600 0.092 0.000 1.052 318 K CA 1.497 57.868 56.287 0.139 0.000 0.952 318 K CB -0.321 32.236 32.500 0.095 0.000 0.729 318 K HN 0.064 nan 8.250 nan 0.000 0.446 319 G N 0.160 109.012 108.800 0.086 0.000 2.321 319 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.174 319 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.174 319 G C -0.814 174.128 174.900 0.071 0.000 1.008 319 G CA -0.490 44.644 45.100 0.056 0.000 0.739 319 G HN 0.125 nan 8.290 nan 0.000 0.502 320 D N 0.896 121.370 120.400 0.125 0.000 2.339 320 D HA 0.538 5.178 4.640 -0.000 0.000 0.245 320 D C 0.305 176.724 176.300 0.199 0.000 1.115 320 D CA 0.460 54.565 54.000 0.174 0.000 0.917 320 D CB 1.244 42.204 40.800 0.267 0.000 1.192 320 D HN 0.153 nan 8.370 nan 0.000 0.428 321 K N -0.197 120.232 120.400 0.049 0.000 2.395 321 K HA 0.692 5.012 4.320 -0.000 0.000 0.247 321 K C -0.974 175.407 176.600 -0.365 0.000 0.973 321 K CA -0.912 55.294 56.287 -0.135 0.000 0.828 321 K CB 2.374 34.794 32.500 -0.133 0.000 1.272 321 K HN 0.250 nan 8.250 nan 0.000 0.439 322 V N -1.943 117.626 119.914 -0.576 0.000 2.852 322 V HA 0.515 4.634 4.120 -0.000 0.000 0.300 322 V C -1.428 174.296 176.094 -0.616 0.000 1.205 322 V CA -1.225 60.646 62.300 -0.716 0.000 0.940 322 V CB 1.556 32.576 31.823 -1.339 0.000 1.047 322 V HN 0.609 nan 8.190 nan 0.000 0.429 323 K N 2.720 122.840 120.400 -0.466 0.000 2.118 323 K HA 0.892 5.212 4.320 -0.000 0.000 0.267 323 K C -0.147 176.207 176.600 -0.410 0.000 0.991 323 K CA -0.004 56.040 56.287 -0.404 0.000 0.916 323 K CB 1.984 34.317 32.500 -0.280 0.000 1.041 323 K HN 1.188 nan 8.250 nan 0.000 0.455 324 A N 2.812 125.391 122.820 -0.403 0.000 2.323 324 A HA 0.305 4.625 4.320 -0.000 0.000 0.305 324 A C -1.420 176.051 177.584 -0.188 0.000 1.275 324 A CA -0.557 51.337 52.037 -0.239 0.000 0.804 324 A CB 0.280 19.065 19.000 -0.359 0.000 1.152 324 A HN 0.668 nan 8.150 nan 0.000 0.487 325 H N 1.424 120.232 119.070 -0.437 0.000 2.538 325 H HA 0.609 5.165 4.556 -0.000 0.000 0.353 325 H C -1.990 173.026 175.328 -0.520 0.000 1.109 325 H CA -0.637 55.183 56.048 -0.381 0.000 1.192 325 H CB 1.279 30.803 29.762 -0.397 0.000 1.555 325 H HN 0.622 nan 8.280 nan 0.000 0.518 326 Y N 2.335 122.852 120.300 0.363 0.000 2.325 326 Y HA 0.151 4.701 4.550 -0.000 0.000 0.336 326 Y C 1.234 177.261 175.900 0.211 0.000 1.130 326 Y CA -0.395 57.849 58.100 0.241 0.000 1.264 326 Y CB 1.653 40.218 38.460 0.174 0.000 1.128 326 Y HN 0.863 nan 8.280 nan 0.000 0.469 327 G N 1.806 110.750 108.800 0.241 0.000 2.475 327 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 327 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 327 G C 0.780 175.539 174.900 -0.235 0.000 1.125 327 G CA 0.838 45.934 45.100 -0.005 0.000 0.755 327 G HN 0.719 nan 8.290 nan 0.000 0.565 328 G N -0.742 108.031 108.800 -0.044 0.000 2.422 328 G HA2 0.512 4.472 3.960 -0.000 0.000 0.317 328 G HA3 0.512 4.472 3.960 -0.000 0.000 0.317 328 G C -1.734 173.253 174.900 0.144 0.000 1.210 328 G CA -0.619 44.455 45.100 -0.043 0.000 0.930 328 G HN 0.171 nan 8.290 nan 0.000 0.468 329 F N 2.561 122.477 119.950 -0.056 0.000 2.596 329 F HA 0.801 5.328 4.527 -0.000 0.000 0.311 329 F C -0.396 175.357 175.800 -0.077 0.000 1.116 329 F CA -0.752 57.209 58.000 -0.064 0.000 0.957 329 F CB 2.273 41.276 39.000 0.004 0.000 1.250 329 F HN 0.754 nan 8.300 nan 0.000 0.444 330 T N 3.008 117.209 114.554 -0.588 0.000 2.731 330 T HA 0.844 5.194 4.350 -0.000 0.000 0.300 330 T C -2.214 172.131 174.700 -0.591 0.000 1.283 330 T CA -0.560 61.148 62.100 -0.653 0.000 1.005 330 T CB 1.399 70.087 68.868 -0.300 0.000 1.420 330 T HN 0.994 nan 8.240 nan 0.000 0.503 331 V N 1.949 121.640 119.914 -0.371 0.000 2.823 331 V HA 0.443 4.563 4.120 -0.000 0.000 0.296 331 V C -0.891 175.176 176.094 -0.045 0.000 1.250 331 V CA -1.116 61.080 62.300 -0.174 0.000 0.939 331 V CB 1.751 33.534 31.823 -0.066 0.000 1.062 331 V HN 0.984 nan 8.190 nan 0.000 0.433 332 Q N 2.719 122.517 119.800 -0.004 0.000 2.308 332 Q HA 0.384 4.724 4.340 -0.000 0.000 0.207 332 Q C 0.422 176.458 176.000 0.059 0.000 1.035 332 Q CA -0.409 55.395 55.803 0.002 0.000 1.008 332 Q CB 0.474 29.192 28.738 -0.033 0.000 1.168 332 Q HN 0.954 nan 8.270 nan 0.000 0.565 333 N N -0.425 118.275 118.700 -0.000 0.000 2.326 333 N HA -0.107 4.633 4.740 -0.000 0.000 0.239 333 N C 0.698 176.014 175.510 -0.324 0.000 1.301 333 N CA 0.016 53.040 53.050 -0.043 0.000 0.909 333 N CB 0.597 39.075 38.487 -0.014 0.000 1.156 333 N HN 0.681 nan 8.380 nan 0.000 0.462 334 E N 0.353 120.291 120.200 -0.438 0.000 2.049 334 E HA -0.272 4.077 4.350 -0.000 0.000 0.198 334 E C 1.742 178.220 176.600 -0.202 0.000 1.007 334 E CA 1.802 57.833 56.400 -0.615 0.000 0.809 334 E CB -0.400 29.268 29.700 -0.053 0.000 0.749 334 E HN 0.715 nan 8.360 nan 0.000 0.450 335 A N 1.270 124.048 122.820 -0.070 0.000 1.940 335 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 335 A C 1.833 179.421 177.584 0.007 0.000 1.190 335 A CA 1.996 54.027 52.037 -0.010 0.000 0.647 335 A CB -0.634 18.369 19.000 0.004 0.000 0.821 335 A HN 0.272 nan 8.150 nan 0.000 0.457 336 N N -0.320 118.370 118.700 -0.016 0.000 2.362 336 N HA 0.083 4.822 4.740 -0.000 0.000 0.204 336 N C -0.371 175.210 175.510 0.118 0.000 1.166 336 N CA 0.367 53.454 53.050 0.061 0.000 0.831 336 N CB -0.148 38.352 38.487 0.022 0.000 1.008 336 N HN 0.519 nan 8.380 nan 0.000 0.472 337 K N -0.508 119.918 120.400 0.043 0.000 3.088 337 K HA -0.255 4.065 4.320 -0.000 0.000 0.273 337 K C -0.787 176.073 176.600 0.434 0.000 1.111 337 K CA 0.413 56.874 56.287 0.290 0.000 0.803 337 K CB -2.113 30.681 32.500 0.490 0.000 1.226 337 K HN 0.239 nan 8.250 nan 0.000 0.485 338 Y N -2.069 118.455 120.300 0.374 0.000 3.825 338 Y HA -0.277 4.273 4.550 -0.000 0.000 0.221 338 Y C 0.823 176.930 175.900 0.344 0.000 1.195 338 Y CA 1.220 59.520 58.100 0.333 0.000 1.699 338 Y CB -2.573 36.073 38.460 0.310 0.000 1.531 338 Y HN 0.553 nan 8.280 nan 0.000 0.640 339 Q N 1.535 121.416 119.800 0.134 0.000 2.851 339 Q HA 0.009 4.349 4.340 -0.000 0.000 0.319 339 Q C 0.562 176.410 176.000 -0.254 0.000 1.225 339 Q CA 0.340 56.010 55.803 -0.222 0.000 1.110 339 Q CB -0.203 28.301 28.738 -0.391 0.000 1.128 339 Q HN 0.599 nan 8.270 nan 0.000 0.440 340 I N 2.904 123.172 120.570 -0.503 0.000 2.993 340 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 340 I C -0.349 175.497 176.117 -0.452 0.000 1.215 340 I CA 0.771 61.602 61.300 -0.782 0.000 1.393 340 I CB 0.637 37.589 38.000 -1.746 0.000 1.371 340 I HN 0.729 nan 8.210 nan 0.000 0.602 341 S N 5.883 121.379 115.700 -0.340 0.000 2.570 341 S HA 0.566 5.036 4.470 -0.000 0.000 0.286 341 S C -1.191 173.340 174.600 -0.115 0.000 1.143 341 S CA -0.162 57.913 58.200 -0.209 0.000 0.921 341 S CB 0.832 63.931 63.200 -0.170 0.000 1.108 341 S HN 1.030 nan 8.310 nan 0.000 0.456 342 V N 1.970 121.821 119.914 -0.105 0.000 3.188 342 V HA 1.024 5.144 4.120 -0.000 0.000 0.305 342 V C -1.348 174.740 176.094 -0.010 0.000 1.232 342 V CA -0.672 61.589 62.300 -0.066 0.000 1.043 342 V CB 1.783 33.423 31.823 -0.305 0.000 1.068 342 V HN 1.259 nan 8.190 nan 0.000 0.439 343 N N 0.191 118.955 118.700 0.107 0.000 3.227 343 N HA 0.505 5.245 4.740 -0.000 0.000 0.241 343 N C -1.151 174.537 175.510 0.297 0.000 1.480 343 N CA -0.660 52.510 53.050 0.199 0.000 0.886 343 N CB 0.886 39.429 38.487 0.094 0.000 1.406 343 N HN 0.941 nan 8.380 nan 0.000 0.514 344 K N -1.244 119.307 120.400 0.251 0.000 3.315 344 K HA -0.212 4.108 4.320 -0.000 0.000 0.270 344 K C -1.514 175.183 176.600 0.161 0.000 1.139 344 K CA 0.038 56.426 56.287 0.170 0.000 0.806 344 K CB -1.417 31.130 32.500 0.077 0.000 1.300 344 K HN 0.571 nan 8.250 nan 0.000 0.475 345 Y N 2.210 122.545 120.300 0.058 0.000 2.379 345 Y HA 0.304 4.854 4.550 -0.000 0.000 0.337 345 Y C 0.671 176.498 175.900 -0.121 0.000 1.238 345 Y CA 0.464 58.481 58.100 -0.139 0.000 1.405 345 Y CB 0.646 39.034 38.460 -0.120 0.000 1.310 345 Y HN 0.376 nan 8.280 nan 0.000 0.569 346 R N 2.657 122.359 120.500 -1.330 0.000 2.826 346 R HA 0.814 5.154 4.340 -0.000 0.000 0.269 346 R C -0.744 174.705 176.300 -1.419 0.000 1.031 346 R CA -0.575 54.815 56.100 -1.184 0.000 0.900 346 R CB 0.986 30.968 30.300 -0.532 0.000 1.318 346 R HN 1.200 nan 8.270 nan 0.000 0.447 347 G N -0.633 107.782 108.800 -0.642 0.000 2.280 347 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.277 347 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.277 347 G C 0.127 174.941 174.900 -0.143 0.000 1.288 347 G CA 0.074 44.965 45.100 -0.349 0.000 1.075 347 G HN 0.929 nan 8.290 nan 0.000 0.480 348 T N -2.341 112.126 114.554 -0.145 0.000 3.058 348 T HA 0.543 4.893 4.350 -0.000 0.000 0.247 348 T C 2.592 177.197 174.700 -0.159 0.000 0.987 348 T CA 1.772 63.790 62.100 -0.137 0.000 1.062 348 T CB -0.170 68.563 68.868 -0.225 0.000 1.048 348 T HN 1.877 nan 8.240 nan 0.000 0.468 349 A N 2.091 124.718 122.820 -0.322 0.000 1.917 349 A HA 0.443 4.763 4.320 -0.000 0.000 0.219 349 A C 1.612 179.369 177.584 0.289 0.000 1.182 349 A CA 1.322 53.113 52.037 -0.410 0.000 0.633 349 A CB -1.354 17.021 19.000 -1.043 0.000 0.819 349 A HN 1.767 nan 8.150 nan 0.000 0.448 350 G N -1.268 107.795 108.800 0.439 0.000 3.069 350 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 350 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 350 G C -0.417 174.606 174.900 0.205 0.000 1.161 350 G CA -0.105 45.198 45.100 0.338 0.000 0.804 350 G HN 0.828 nan 8.290 nan 0.000 0.608 351 N N 1.203 119.504 118.700 -0.665 0.000 2.410 351 N HA 0.333 5.073 4.740 -0.000 0.000 0.281 351 N C 1.398 176.837 175.510 -0.118 0.000 1.241 351 N CA 0.433 53.087 53.050 -0.660 0.000 0.998 351 N CB 0.160 38.016 38.487 -1.051 0.000 1.376 351 N HN 0.961 nan 8.380 nan 0.000 0.490 352 A N 3.940 126.742 122.820 -0.030 0.000 2.275 352 A HA 0.145 4.465 4.320 -0.000 0.000 0.212 352 A C 1.543 179.074 177.584 -0.088 0.000 1.201 352 A CA 0.012 51.839 52.037 -0.350 0.000 0.843 352 A CB 0.195 18.432 19.000 -1.272 0.000 0.873 352 A HN 0.697 nan 8.150 nan 0.000 0.492 353 L N -1.828 119.464 121.223 0.116 0.000 2.445 353 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 353 L C 2.444 179.355 176.870 0.069 0.000 1.053 353 L CA 0.493 55.431 54.840 0.164 0.000 0.841 353 L CB -0.272 41.789 42.059 0.004 0.000 1.074 353 L HN 0.322 nan 8.230 nan 0.000 0.479 354 M N -0.802 118.840 119.600 0.071 0.000 2.466 354 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 354 M C 1.082 177.391 176.300 0.015 0.000 1.122 354 M CA 1.021 56.349 55.300 0.046 0.000 1.157 354 M CB -0.111 32.558 32.600 0.116 0.000 1.352 354 M HN 0.113 nan 8.290 nan 0.000 0.464 355 D N 0.304 120.702 120.400 -0.004 0.000 2.262 355 D HA 0.213 4.853 4.640 -0.000 0.000 0.212 355 D C 1.210 177.475 176.300 -0.058 0.000 0.964 355 D CA 1.228 55.208 54.000 -0.034 0.000 0.875 355 D CB 0.387 41.154 40.800 -0.055 0.000 0.996 355 D HN 0.386 nan 8.370 nan 0.000 0.497 356 G N 0.635 109.388 108.800 -0.079 0.000 2.631 356 G HA2 0.061 4.021 3.960 -0.000 0.000 0.504 356 G HA3 0.061 4.021 3.960 -0.000 0.000 0.504 356 G C -0.278 174.549 174.900 -0.122 0.000 1.306 356 G CA -0.392 44.640 45.100 -0.114 0.000 0.897 356 G HN 0.437 nan 8.290 nan 0.000 0.520 357 A N -0.045 122.696 122.820 -0.131 0.000 2.524 357 A HA 0.601 4.921 4.320 -0.000 0.000 0.250 357 A C 1.754 179.288 177.584 -0.083 0.000 1.078 357 A CA 1.304 53.267 52.037 -0.124 0.000 0.761 357 A CB 0.168 19.087 19.000 -0.135 0.000 1.012 357 A HN 2.358 nan 8.150 nan 0.000 0.500 358 S N 2.077 117.739 115.700 -0.062 0.000 2.387 358 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 358 S C 1.699 176.288 174.600 -0.019 0.000 1.026 358 S CA 1.009 59.191 58.200 -0.030 0.000 0.972 358 S CB -0.349 62.850 63.200 -0.001 0.000 0.814 358 S HN 0.855 nan 8.310 nan 0.000 0.477 359 Q N 1.753 121.542 119.800 -0.018 0.000 2.079 359 Q HA 0.066 4.406 4.340 -0.000 0.000 0.200 359 Q C 1.093 177.079 176.000 -0.024 0.000 0.974 359 Q CA 0.523 56.319 55.803 -0.013 0.000 0.840 359 Q CB -1.022 27.712 28.738 -0.005 0.000 0.898 359 Q HN 0.541 nan 8.270 nan 0.000 0.430 360 L N 1.031 122.229 121.223 -0.041 0.000 2.473 360 L HA 0.202 4.542 4.340 -0.000 0.000 0.268 360 L C 0.751 177.596 176.870 -0.041 0.000 1.215 360 L CA 0.184 54.995 54.840 -0.048 0.000 0.823 360 L CB 0.028 42.044 42.059 -0.072 0.000 1.099 360 L HN 0.145 nan 8.230 nan 0.000 0.483 361 M N -0.152 119.424 119.600 -0.039 0.000 2.690 361 M HA 0.418 4.897 4.480 -0.000 0.000 0.302 361 M C 0.735 177.015 176.300 -0.034 0.000 1.234 361 M CA -0.208 55.073 55.300 -0.032 0.000 0.853 361 M CB 1.927 34.513 32.600 -0.023 0.000 1.748 361 M HN 0.833 nan 8.290 nan 0.000 0.469 362 G N 1.086 109.869 108.800 -0.029 0.000 2.629 362 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.335 362 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.335 362 G C 0.729 175.607 174.900 -0.036 0.000 1.347 362 G CA 1.173 46.256 45.100 -0.027 0.000 0.979 362 G HN 1.020 nan 8.290 nan 0.000 0.534 363 E N -0.219 119.960 120.200 -0.034 0.000 2.240 363 E HA -0.406 3.944 4.350 -0.000 0.000 0.236 363 E C 2.173 178.737 176.600 -0.061 0.000 1.085 363 E CA 2.397 58.772 56.400 -0.042 0.000 0.979 363 E CB -0.503 29.174 29.700 -0.038 0.000 0.845 363 E HN 0.576 nan 8.360 nan 0.000 0.483 364 N N 0.399 119.061 118.700 -0.064 0.000 2.149 364 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 364 N C 2.060 177.513 175.510 -0.095 0.000 1.019 364 N CA 1.416 54.416 53.050 -0.083 0.000 0.857 364 N CB -0.522 37.921 38.487 -0.072 0.000 0.997 364 N HN 0.312 nan 8.380 nan 0.000 0.426 365 R N 0.853 121.306 120.500 -0.078 0.000 2.070 365 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 365 R C 2.226 178.470 176.300 -0.093 0.000 1.138 365 R CA 2.149 58.199 56.100 -0.084 0.000 0.936 365 R CB -0.500 29.762 30.300 -0.063 0.000 0.839 365 R HN 0.330 nan 8.270 nan 0.000 0.429 366 T N -0.555 113.954 114.554 -0.075 0.000 2.995 366 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 366 T C 1.971 176.622 174.700 -0.082 0.000 1.091 366 T CA 1.151 63.209 62.100 -0.070 0.000 1.128 366 T CB -0.313 68.528 68.868 -0.045 0.000 0.891 366 T HN 0.485 nan 8.240 nan 0.000 0.492 367 M N 2.054 121.599 119.600 -0.091 0.000 2.549 367 M HA 0.058 4.538 4.480 -0.000 0.000 0.260 367 M C 1.171 177.389 176.300 -0.136 0.000 1.076 367 M CA 1.376 56.614 55.300 -0.104 0.000 1.090 367 M CB -0.969 31.555 32.600 -0.126 0.000 1.418 367 M HN 0.283 nan 8.290 nan 0.000 0.486 368 T N -0.252 114.204 114.554 -0.164 0.000 3.278 368 T HA 0.620 4.970 4.350 -0.000 0.000 0.246 368 T C -0.363 174.157 174.700 -0.300 0.000 1.281 368 T CA -0.554 61.410 62.100 -0.228 0.000 1.281 368 T CB -0.634 68.109 68.868 -0.208 0.000 1.064 368 T HN 0.348 nan 8.240 nan 0.000 0.628 369 I N 1.903 122.306 120.570 -0.278 0.000 2.466 369 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 369 I C 0.822 176.807 176.117 -0.220 0.000 1.026 369 I CA -1.090 60.066 61.300 -0.240 0.000 1.078 369 I CB 1.832 39.771 38.000 -0.102 0.000 1.249 369 I HN 0.372 nan 8.210 nan 0.000 0.429 370 H N 2.803 121.907 119.070 0.055 0.000 2.486 370 H HA 0.100 4.656 4.556 -0.000 0.000 0.287 370 H C 0.682 175.979 175.328 -0.052 0.000 1.010 370 H CA 0.240 56.325 56.048 0.062 0.000 1.324 370 H CB 0.187 30.013 29.762 0.107 0.000 1.446 370 H HN 0.449 nan 8.280 nan 0.000 0.537 371 N N 1.220 119.933 118.700 0.022 0.000 2.381 371 N HA -0.037 4.702 4.740 -0.000 0.000 0.288 371 N C 1.013 176.476 175.510 -0.078 0.000 1.346 371 N CA 1.156 54.162 53.050 -0.073 0.000 0.970 371 N CB -0.256 38.197 38.487 -0.058 0.000 1.351 371 N HN 0.689 nan 8.380 nan 0.000 0.488 372 G N 2.409 111.122 108.800 -0.144 0.000 2.184 372 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.206 372 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.206 372 G C 0.208 175.018 174.900 -0.150 0.000 0.995 372 G CA -0.355 44.655 45.100 -0.150 0.000 0.651 372 G HN 0.441 nan 8.290 nan 0.000 0.511 373 M N 0.377 119.946 119.600 -0.052 0.000 2.247 373 M HA 0.598 5.078 4.480 -0.000 0.000 0.326 373 M C 0.375 176.798 176.300 0.206 0.000 1.134 373 M CA -0.721 54.679 55.300 0.167 0.000 1.136 373 M CB 0.040 32.832 32.600 0.320 0.000 1.454 373 M HN 0.059 nan 8.290 nan 0.000 0.467 374 F N 0.564 120.733 119.950 0.365 0.000 2.399 374 F HA 0.356 4.883 4.527 -0.000 0.000 0.334 374 F C 0.193 176.320 175.800 0.545 0.000 1.097 374 F CA -0.604 57.678 58.000 0.471 0.000 1.076 374 F CB 0.691 39.867 39.000 0.294 0.000 1.162 374 F HN 0.319 nan 8.300 nan 0.000 0.495 375 F N 1.625 121.939 119.950 0.606 0.000 2.459 375 F HA 0.382 4.909 4.527 -0.000 0.000 0.346 375 F C 0.256 176.256 175.800 0.333 0.000 1.128 375 F CA 0.529 58.583 58.000 0.091 0.000 1.268 375 F CB 0.522 39.529 39.000 0.013 0.000 1.161 375 F HN 0.316 nan 8.300 nan 0.000 0.583 376 S N 1.566 117.101 115.700 -0.276 0.000 2.556 376 S HA 0.686 5.155 4.470 -0.000 0.000 0.271 376 S C -0.935 173.592 174.600 -0.122 0.000 1.135 376 S CA -0.666 57.571 58.200 0.062 0.000 0.858 376 S CB 1.959 65.257 63.200 0.163 0.000 1.114 376 S HN 0.809 nan 8.310 nan 0.000 0.468 377 T N -0.503 114.136 114.554 0.142 0.000 2.900 377 T HA 0.455 4.805 4.350 -0.000 0.000 0.303 377 T C 0.714 175.466 174.700 0.087 0.000 1.142 377 T CA -0.862 61.278 62.100 0.068 0.000 1.007 377 T CB 0.521 69.495 68.868 0.177 0.000 1.156 377 T HN 0.636 nan 8.240 nan 0.000 0.490 378 Y N 1.568 121.949 120.300 0.135 0.000 2.181 378 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 378 Y C 1.618 177.564 175.900 0.076 0.000 1.179 378 Y CA 1.910 60.059 58.100 0.082 0.000 1.179 378 Y CB -1.384 37.115 38.460 0.065 0.000 0.973 378 Y HN 0.748 nan 8.280 nan 0.000 0.519 379 D N -0.448 119.978 120.400 0.042 0.000 2.363 379 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 379 D C 0.367 176.685 176.300 0.029 0.000 0.994 379 D CA 0.281 54.334 54.000 0.089 0.000 0.890 379 D CB -0.012 40.811 40.800 0.039 0.000 0.906 379 D HN 0.214 nan 8.370 nan 0.000 0.530 380 R N 0.396 120.913 120.500 0.027 0.000 2.500 380 R HA 0.272 4.612 4.340 -0.000 0.000 0.299 380 R C -1.897 174.396 176.300 -0.013 0.000 1.038 380 R CA -0.645 55.412 56.100 -0.071 0.000 0.903 380 R CB 1.025 31.172 30.300 -0.256 0.000 1.177 380 R HN -0.090 nan 8.270 nan 0.000 0.455 381 D N 2.551 122.931 120.400 -0.035 0.000 2.411 381 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 381 D C -0.624 175.670 176.300 -0.009 0.000 1.156 381 D CA 0.069 54.070 54.000 0.002 0.000 0.874 381 D CB 0.631 41.421 40.800 -0.015 0.000 1.034 381 D HN 0.440 nan 8.370 nan 0.000 0.502 382 N N 3.147 121.882 118.700 0.058 0.000 2.377 382 N HA 0.064 4.804 4.740 -0.000 0.000 0.259 382 N C -0.797 174.817 175.510 0.173 0.000 1.332 382 N CA -0.380 52.706 53.050 0.060 0.000 0.877 382 N CB 0.516 39.060 38.487 0.095 0.000 1.299 382 N HN 0.529 nan 8.380 nan 0.000 0.501 383 D N -1.129 119.386 120.400 0.193 0.000 2.361 383 D HA 0.174 4.814 4.640 -0.000 0.000 0.239 383 D C 1.324 177.759 176.300 0.225 0.000 1.200 383 D CA -0.354 53.806 54.000 0.267 0.000 0.915 383 D CB 0.646 41.624 40.800 0.298 0.000 1.170 383 D HN 0.013 nan 8.370 nan 0.000 0.444 384 G N -0.144 108.799 108.800 0.238 0.000 3.424 384 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.263 384 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.263 384 G C -0.750 174.279 174.900 0.215 0.000 1.310 384 G CA -0.677 44.532 45.100 0.182 0.000 1.089 384 G HN 0.479 nan 8.290 nan 0.000 0.534 385 W N 1.617 122.939 121.300 0.037 0.000 1.864 385 W HA 0.430 5.090 4.660 -0.000 0.000 0.296 385 W C -0.032 176.490 176.519 0.005 0.000 0.794 385 W CA -1.910 55.446 57.345 0.018 0.000 2.180 385 W CB -0.261 29.205 29.460 0.011 0.000 2.332 385 W HN -0.084 nan 8.180 nan 0.000 0.417 386 L N 3.807 125.175 121.223 0.242 0.000 2.983 386 L HA 0.014 4.353 4.340 -0.000 0.000 0.244 386 L C 0.542 177.446 176.870 0.056 0.000 1.465 386 L CA 0.814 55.715 54.840 0.102 0.000 1.147 386 L CB -1.435 40.665 42.059 0.069 0.000 1.442 386 L HN -0.112 nan 8.230 nan 0.000 0.452 387 T N -1.473 113.063 114.554 -0.030 0.000 2.943 387 T HA 0.091 4.441 4.350 -0.000 0.000 0.284 387 T C 0.839 175.464 174.700 -0.125 0.000 1.015 387 T CA -0.467 61.567 62.100 -0.110 0.000 1.042 387 T CB 2.273 70.969 68.868 -0.286 0.000 1.055 387 T HN 0.184 nan 8.240 nan 0.000 0.500 388 S N 1.480 117.122 115.700 -0.097 0.000 2.667 388 S HA 0.109 4.579 4.470 -0.000 0.000 0.251 388 S C -0.282 174.255 174.600 -0.105 0.000 1.075 388 S CA -0.437 57.714 58.200 -0.083 0.000 1.130 388 S CB -0.726 62.443 63.200 -0.052 0.000 0.795 388 S HN 0.641 nan 8.310 nan 0.000 0.462 389 D N 0.670 120.972 120.400 -0.163 0.000 2.649 389 D HA 0.338 4.978 4.640 -0.000 0.000 0.249 389 D C -1.998 174.188 176.300 -0.191 0.000 1.112 389 D CA -2.004 51.891 54.000 -0.175 0.000 0.850 389 D CB 2.338 43.004 40.800 -0.224 0.000 1.399 389 D HN -0.001 nan 8.370 nan 0.000 0.503 390 P HA -0.085 nan 4.420 nan 0.000 0.212 390 P C 1.116 178.322 177.300 -0.156 0.000 1.178 390 P CA 1.242 64.276 63.100 -0.110 0.000 0.915 390 P CB 0.311 31.974 31.700 -0.063 0.000 0.788 391 R N -0.589 119.820 120.500 -0.152 0.000 2.193 391 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 391 R C 1.058 177.162 176.300 -0.328 0.000 1.110 391 R CA 0.826 56.824 56.100 -0.171 0.000 0.988 391 R CB -0.275 29.988 30.300 -0.061 0.000 0.871 391 R HN 0.097 nan 8.270 nan 0.000 0.458 392 K N 1.465 121.549 120.400 -0.527 0.000 2.745 392 K HA 0.068 4.388 4.320 -0.000 0.000 0.223 392 K C -0.332 175.599 176.600 -1.115 0.000 1.057 392 K CA 0.292 55.838 56.287 -1.235 0.000 1.217 392 K CB 0.157 31.857 32.500 -1.333 0.000 0.993 392 K HN 0.322 nan 8.250 nan 0.000 0.478 393 Q N -0.438 119.086 119.800 -0.460 0.000 2.256 393 Q HA 0.132 4.472 4.340 -0.000 0.000 0.254 393 Q C 0.747 176.763 176.000 0.027 0.000 0.916 393 Q CA -0.497 55.223 55.803 -0.139 0.000 0.932 393 Q CB 1.470 30.165 28.738 -0.072 0.000 1.207 393 Q HN 0.101 nan 8.270 nan 0.000 0.426 394 c N 0.997 119.748 118.600 0.252 0.000 2.393 394 c HA -0.221 4.349 4.570 -0.000 0.000 0.276 394 c C 2.857 176.719 174.090 -0.379 0.000 1.215 394 c CA 1.657 58.016 56.329 0.050 0.000 1.743 394 c CB -0.613 41.855 42.510 -0.071 0.000 2.044 394 c HN 1.046 nan 8.230 nan 0.000 0.464 395 S N 0.175 115.684 115.700 -0.320 0.000 2.372 395 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 395 S C 1.989 176.543 174.600 -0.077 0.000 1.044 395 S CA 1.690 59.783 58.200 -0.178 0.000 1.050 395 S CB -0.261 63.012 63.200 0.121 0.000 0.901 395 S HN 0.552 nan 8.310 nan 0.000 0.447 396 K N 0.803 121.162 120.400 -0.069 0.000 2.074 396 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 396 K C 2.131 178.558 176.600 -0.287 0.000 1.048 396 K CA 1.706 57.908 56.287 -0.141 0.000 0.926 396 K CB -0.402 31.980 32.500 -0.197 0.000 0.713 396 K HN 0.650 nan 8.250 nan 0.000 0.444 397 E N 0.266 120.320 120.200 -0.243 0.000 2.057 397 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 397 E C 1.142 177.734 176.600 -0.014 0.000 0.969 397 E CA 0.485 56.775 56.400 -0.184 0.000 0.812 397 E CB 0.057 29.756 29.700 -0.002 0.000 0.777 397 E HN 0.196 nan 8.360 nan 0.000 0.455 398 D N -0.124 120.232 120.400 -0.074 0.000 2.336 398 D HA 0.064 4.704 4.640 -0.000 0.000 0.229 398 D C 0.426 176.756 176.300 0.051 0.000 1.061 398 D CA 0.477 54.482 54.000 0.009 0.000 0.875 398 D CB 0.576 41.375 40.800 -0.002 0.000 0.904 398 D HN 0.319 nan 8.370 nan 0.000 0.525 399 G N -0.043 108.801 108.800 0.073 0.000 2.291 399 G HA2 0.035 3.995 3.960 -0.000 0.000 0.271 399 G HA3 0.035 3.995 3.960 -0.000 0.000 0.271 399 G C 0.540 175.547 174.900 0.179 0.000 1.099 399 G CA 0.041 45.215 45.100 0.124 0.000 0.919 399 G HN 0.707 nan 8.290 nan 0.000 0.496 400 G N -1.651 107.298 108.800 0.247 0.000 2.356 400 G HA2 0.788 4.748 3.960 -0.000 0.000 0.281 400 G HA3 0.788 4.748 3.960 -0.000 0.000 0.281 400 G C -0.092 174.876 174.900 0.113 0.000 1.246 400 G CA 0.518 45.780 45.100 0.269 0.000 0.889 400 G HN 1.865 nan 8.290 nan 0.000 0.486 401 G N -0.999 107.610 108.800 -0.319 0.000 2.590 401 G HA2 0.645 4.604 3.960 -0.000 0.000 0.310 401 G HA3 0.645 4.604 3.960 -0.000 0.000 0.310 401 G C -1.146 173.057 174.900 -1.162 0.000 1.347 401 G CA -0.302 44.116 45.100 -1.137 0.000 0.963 401 G HN 1.060 nan 8.290 nan 0.000 0.494 402 W N 2.520 122.525 121.300 -2.159 0.000 2.946 402 W HA 0.236 4.896 4.660 -0.000 0.000 0.364 402 W C -1.369 174.177 176.519 -1.622 0.000 1.134 402 W CA -1.164 55.088 57.345 -1.821 0.000 1.140 402 W CB 0.894 29.462 29.460 -1.486 0.000 1.463 402 W HN 0.475 nan 8.180 nan 0.000 0.564 403 W N 4.449 125.032 121.300 -1.196 0.000 1.836 403 W HA 0.168 4.828 4.660 -0.000 0.000 0.449 403 W C -0.723 175.817 176.519 0.035 0.000 0.787 403 W CA -0.258 56.822 57.345 -0.441 0.000 1.729 403 W CB -1.044 28.209 29.460 -0.345 0.000 1.802 403 W HN 0.035 nan 8.180 nan 0.000 0.257 404 Y N 1.901 122.368 120.300 0.277 0.000 2.442 404 Y HA -0.066 4.484 4.550 -0.000 0.000 0.330 404 Y C 1.477 177.553 175.900 0.293 0.000 1.129 404 Y CA 0.516 58.821 58.100 0.341 0.000 1.365 404 Y CB 0.371 38.956 38.460 0.208 0.000 1.233 404 Y HN 0.213 nan 8.280 nan 0.000 0.529 405 N N 1.730 120.673 118.700 0.404 0.000 2.227 405 N HA 0.024 4.764 4.740 -0.000 0.000 0.196 405 N C -0.256 175.319 175.510 0.108 0.000 1.142 405 N CA 0.201 53.380 53.050 0.214 0.000 0.887 405 N CB 0.447 38.981 38.487 0.077 0.000 1.022 405 N HN 0.643 nan 8.380 nan 0.000 0.500 406 R N -0.145 120.400 120.500 0.075 0.000 2.887 406 R HA -0.104 4.236 4.340 -0.000 0.000 0.270 406 R C -0.949 175.191 176.300 -0.266 0.000 1.066 406 R CA 0.467 56.441 56.100 -0.209 0.000 0.682 406 R CB -1.875 28.258 30.300 -0.279 0.000 1.409 406 R HN 0.336 nan 8.270 nan 0.000 0.370 407 c N -0.317 118.191 118.600 -0.155 0.000 2.854 407 c HA 0.341 4.910 4.570 -0.000 0.000 0.524 407 c C 0.383 174.723 174.090 0.417 0.000 1.332 407 c CA 0.673 57.074 56.329 0.120 0.000 2.553 407 c CB 0.313 42.859 42.510 0.061 0.000 3.360 407 c HN 0.778 nan 8.230 nan 0.000 0.541 408 H N -1.493 117.670 119.070 0.155 0.000 3.037 408 H HA 0.565 5.121 4.556 -0.000 0.000 0.336 408 H C -0.109 175.265 175.328 0.076 0.000 1.323 408 H CA 0.216 56.425 56.048 0.268 0.000 1.159 408 H CB 1.169 31.146 29.762 0.359 0.000 1.882 408 H HN -0.005 nan 8.280 nan 0.000 0.535 409 A N 1.960 124.917 122.820 0.229 0.000 1.909 409 A HA 0.589 4.909 4.320 -0.000 0.000 0.210 409 A C 1.042 178.690 177.584 0.107 0.000 1.273 409 A CA 0.853 52.891 52.037 0.001 0.000 0.654 409 A CB -0.468 18.455 19.000 -0.129 0.000 0.945 409 A HN 0.908 nan 8.150 nan 0.000 0.471 410 A N 0.082 122.951 122.820 0.081 0.000 2.305 410 A HA 0.598 4.918 4.320 -0.000 0.000 0.322 410 A C -0.535 176.910 177.584 -0.233 0.000 1.187 410 A CA -0.426 51.584 52.037 -0.045 0.000 0.825 410 A CB 0.175 19.057 19.000 -0.197 0.000 1.164 410 A HN 0.287 nan 8.150 nan 0.000 0.498 411 N N 2.435 120.914 118.700 -0.369 0.000 2.841 411 N HA 0.360 5.100 4.740 -0.000 0.000 0.257 411 N C -2.260 172.904 175.510 -0.577 0.000 1.396 411 N CA -1.744 50.839 53.050 -0.777 0.000 0.823 411 N CB 1.605 39.528 38.487 -0.941 0.000 1.162 411 N HN 0.293 nan 8.380 nan 0.000 0.503 412 P HA 0.150 nan 4.420 nan 0.000 0.251 412 P C 0.075 177.167 177.300 -0.346 0.000 1.223 412 P CA 0.490 63.356 63.100 -0.390 0.000 0.796 412 P CB 0.625 32.147 31.700 -0.296 0.000 1.068 413 N N -0.107 118.359 118.700 -0.390 0.000 2.299 413 N HA 0.089 4.829 4.740 -0.000 0.000 0.187 413 N C 1.280 176.733 175.510 -0.094 0.000 1.099 413 N CA 0.220 53.181 53.050 -0.149 0.000 0.867 413 N CB -0.400 38.133 38.487 0.076 0.000 0.974 413 N HN 0.083 nan 8.380 nan 0.000 0.477 414 G N 0.761 109.451 108.800 -0.183 0.000 2.771 414 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.242 414 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.242 414 G C 0.140 174.970 174.900 -0.116 0.000 1.233 414 G CA -0.387 44.641 45.100 -0.120 0.000 0.858 414 G HN 0.175 nan 8.290 nan 0.000 0.591 415 R N -0.530 119.877 120.500 -0.156 0.000 2.490 415 R HA 0.062 4.402 4.340 -0.000 0.000 0.280 415 R C -0.828 175.240 176.300 -0.386 0.000 1.077 415 R CA -0.442 55.520 56.100 -0.229 0.000 1.065 415 R CB 0.884 31.011 30.300 -0.288 0.000 1.003 415 R HN 0.573 nan 8.270 nan 0.000 0.470 416 Y N 3.127 123.238 120.300 -0.314 0.000 2.616 416 Y HA 0.064 4.614 4.550 -0.000 0.000 0.350 416 Y C -0.736 175.095 175.900 -0.115 0.000 1.119 416 Y CA -0.416 57.587 58.100 -0.162 0.000 1.467 416 Y CB -0.028 38.428 38.460 -0.006 0.000 1.287 416 Y HN 0.394 nan 8.280 nan 0.000 0.504 417 Y N 4.982 125.120 120.300 -0.271 0.000 2.393 417 Y HA -0.008 4.542 4.550 -0.000 0.000 0.338 417 Y C 0.313 175.989 175.900 -0.375 0.000 1.029 417 Y CA -0.836 57.097 58.100 -0.279 0.000 1.239 417 Y CB 0.188 38.392 38.460 -0.425 0.000 1.170 417 Y HN 0.587 nan 8.280 nan 0.000 0.515 418 W N 3.755 124.915 121.300 -0.234 0.000 2.193 418 W HA 0.261 4.921 4.660 -0.000 0.000 0.338 418 W C 0.990 176.927 176.519 -0.971 0.000 1.310 418 W CA 1.445 58.520 57.345 -0.449 0.000 1.243 418 W CB 0.818 30.191 29.460 -0.144 0.000 1.165 418 W HN 0.853 nan 8.180 nan 0.000 0.566 419 G N 2.763 110.097 108.800 -2.444 0.000 2.189 419 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 419 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 419 G C 1.064 174.696 174.900 -2.112 0.000 0.975 419 G CA 0.982 44.916 45.100 -1.944 0.000 0.644 419 G HN 1.795 nan 8.290 nan 0.000 0.537 420 G N -0.776 106.682 108.800 -2.237 0.000 3.639 420 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.224 420 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.224 420 G C 0.546 174.806 174.900 -1.068 0.000 1.339 420 G CA 1.192 45.380 45.100 -1.520 0.000 0.933 420 G HN 1.371 nan 8.290 nan 0.000 0.568 421 Q N 1.274 120.554 119.800 -0.867 0.000 2.274 421 Q HA 0.478 4.818 4.340 -0.000 0.000 0.280 421 Q C 0.033 175.963 176.000 -0.116 0.000 1.047 421 Q CA 0.908 56.514 55.803 -0.327 0.000 0.907 421 Q CB 0.790 29.408 28.738 -0.200 0.000 1.171 421 Q HN 0.940 nan 8.270 nan 0.000 0.381 422 Y N -1.335 118.846 120.300 -0.199 0.000 2.840 422 Y HA 0.720 5.270 4.550 -0.000 0.000 0.324 422 Y C -0.777 175.055 175.900 -0.114 0.000 1.378 422 Y CA -1.004 56.943 58.100 -0.255 0.000 1.077 422 Y CB 1.012 39.135 38.460 -0.562 0.000 1.361 422 Y HN 0.553 nan 8.280 nan 0.000 0.459 423 T N -2.381 111.923 114.554 -0.416 0.000 2.787 423 T HA 0.227 4.577 4.350 -0.000 0.000 0.297 423 T C 0.182 174.532 174.700 -0.584 0.000 1.221 423 T CA -0.346 61.347 62.100 -0.679 0.000 1.006 423 T CB 0.886 69.461 68.868 -0.488 0.000 1.328 423 T HN 1.351 nan 8.240 nan 0.000 0.509 424 W N 1.838 122.576 121.300 -0.937 0.000 2.358 424 W HA -0.071 4.589 4.660 -0.000 0.000 0.303 424 W C 0.819 177.274 176.519 -0.107 0.000 1.208 424 W CA 2.101 59.197 57.345 -0.415 0.000 1.274 424 W CB -1.036 28.181 29.460 -0.406 0.000 1.138 424 W HN 0.850 nan 8.180 nan 0.000 0.515 425 D N 0.440 119.885 120.400 -1.593 0.000 2.349 425 D HA -0.093 4.547 4.640 -0.000 0.000 0.224 425 D C 1.849 177.781 176.300 -0.615 0.000 1.029 425 D CA 0.502 53.623 54.000 -1.465 0.000 0.879 425 D CB -0.476 39.307 40.800 -1.694 0.000 0.906 425 D HN 0.283 nan 8.370 nan 0.000 0.528 426 M N 0.681 120.047 119.600 -0.390 0.000 2.447 426 M HA 0.147 4.627 4.480 -0.000 0.000 0.266 426 M C 1.333 177.640 176.300 0.012 0.000 1.120 426 M CA 0.143 55.339 55.300 -0.174 0.000 1.166 426 M CB 0.175 32.660 32.600 -0.192 0.000 1.349 426 M HN -0.053 nan 8.290 nan 0.000 0.463 427 A N 1.351 124.255 122.820 0.139 0.000 2.540 427 A HA -0.043 4.277 4.320 -0.000 0.000 0.239 427 A C 1.193 178.895 177.584 0.198 0.000 1.061 427 A CA 0.237 52.469 52.037 0.325 0.000 0.758 427 A CB 0.074 19.360 19.000 0.476 0.000 0.991 427 A HN 0.434 nan 8.150 nan 0.000 0.502 428 K N 0.603 121.127 120.400 0.207 0.000 2.209 428 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 428 K C 0.585 177.148 176.600 -0.060 0.000 1.048 428 K CA 1.572 57.896 56.287 0.061 0.000 0.940 428 K CB -0.090 32.452 32.500 0.071 0.000 0.729 428 K HN 0.887 nan 8.250 nan 0.000 0.451 429 H N -1.883 117.280 119.070 0.154 0.000 2.674 429 H HA 0.152 4.708 4.556 -0.000 0.000 0.274 429 H C 0.821 176.277 175.328 0.213 0.000 1.121 429 H CA 0.583 56.723 56.048 0.153 0.000 1.132 429 H CB 1.453 31.297 29.762 0.136 0.000 1.606 429 H HN 0.505 nan 8.280 nan 0.000 0.558 430 G N 1.554 110.554 108.800 0.333 0.000 2.234 430 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 430 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 430 G C 1.051 176.251 174.900 0.500 0.000 0.987 430 G CA 0.873 46.227 45.100 0.424 0.000 0.625 430 G HN 0.545 nan 8.290 nan 0.000 0.532 431 T N -0.968 113.847 114.554 0.435 0.000 2.753 431 T HA 0.448 4.798 4.350 -0.000 0.000 0.309 431 T C 0.509 175.464 174.700 0.426 0.000 1.043 431 T CA 0.619 62.947 62.100 0.380 0.000 0.964 431 T CB 1.047 70.084 68.868 0.281 0.000 1.206 431 T HN 0.610 nan 8.240 nan 0.000 0.528 432 D N 0.338 120.837 120.400 0.165 0.000 3.088 432 D HA 0.153 4.793 4.640 -0.000 0.000 0.310 432 D C -0.447 176.014 176.300 0.269 0.000 1.351 432 D CA -0.619 53.352 54.000 -0.048 0.000 0.921 432 D CB -0.569 39.694 40.800 -0.894 0.000 1.045 432 D HN 0.608 nan 8.370 nan 0.000 0.504 433 D N 0.239 120.844 120.400 0.342 0.000 2.325 433 D HA 0.353 4.993 4.640 -0.000 0.000 0.237 433 D C 1.188 177.583 176.300 0.157 0.000 1.328 433 D CA 0.617 54.742 54.000 0.208 0.000 0.918 433 D CB 0.080 40.990 40.800 0.184 0.000 1.156 433 D HN 0.502 nan 8.370 nan 0.000 0.485 434 G N -2.387 106.388 108.800 -0.042 0.000 2.710 434 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.668 434 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.668 434 G C -0.458 174.401 174.900 -0.068 0.000 1.320 434 G CA -0.363 44.648 45.100 -0.149 0.000 0.860 434 G HN 0.922 nan 8.290 nan 0.000 0.538 435 V N 1.051 120.950 119.914 -0.025 0.000 2.054 435 V HA 0.334 4.454 4.120 -0.000 0.000 0.243 435 V C 0.798 176.998 176.094 0.176 0.000 1.480 435 V CA 0.098 62.424 62.300 0.044 0.000 1.440 435 V CB -0.185 31.694 31.823 0.095 0.000 1.489 435 V HN 0.746 nan 8.190 nan 0.000 0.502 436 V N 2.293 122.299 119.914 0.153 0.000 2.483 436 V HA 0.385 4.504 4.120 -0.000 0.000 0.295 436 V C -0.168 176.122 176.094 0.327 0.000 1.035 436 V CA -0.733 61.728 62.300 0.269 0.000 0.896 436 V CB 2.260 34.230 31.823 0.245 0.000 0.986 436 V HN 0.843 nan 8.190 nan 0.000 0.447 437 W N 6.012 127.433 121.300 0.201 0.000 2.165 437 W HA 0.317 4.977 4.660 -0.000 0.000 0.288 437 W C 0.718 177.364 176.519 0.210 0.000 0.900 437 W CA -0.764 56.705 57.345 0.206 0.000 1.914 437 W CB 1.286 30.893 29.460 0.246 0.000 2.091 437 W HN 0.705 nan 8.180 nan 0.000 0.399 438 M N 1.553 121.204 119.600 0.085 0.000 2.152 438 M HA -0.398 4.082 4.480 -0.000 0.000 0.251 438 M C 1.647 177.991 176.300 0.073 0.000 1.080 438 M CA 2.352 57.671 55.300 0.032 0.000 1.079 438 M CB -0.366 32.189 32.600 -0.076 0.000 1.317 438 M HN 0.248 nan 8.290 nan 0.000 0.404 439 N N -1.647 117.039 118.700 -0.023 0.000 2.609 439 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 439 N C 1.068 176.826 175.510 0.413 0.000 1.157 439 N CA 0.793 53.902 53.050 0.099 0.000 0.918 439 N CB 0.034 38.494 38.487 -0.044 0.000 0.978 439 N HN 0.507 nan 8.380 nan 0.000 0.448 440 W N 1.252 122.750 121.300 0.330 0.000 3.103 440 W HA 0.232 4.892 4.660 -0.000 0.000 0.258 440 W C 1.705 178.295 176.519 0.118 0.000 1.001 440 W CA 0.810 58.308 57.345 0.255 0.000 1.940 440 W CB 0.012 29.643 29.460 0.286 0.000 1.116 440 W HN -0.312 nan 8.180 nan 0.000 0.600 441 K N -0.221 120.242 120.400 0.106 0.000 2.399 441 K HA 0.375 4.694 4.320 -0.000 0.000 0.196 441 K C 0.384 176.991 176.600 0.012 0.000 1.103 441 K CA 0.951 57.139 56.287 -0.164 0.000 0.986 441 K CB 0.975 33.259 32.500 -0.360 0.000 0.952 441 K HN 0.180 nan 8.250 nan 0.000 0.541 442 G N 0.851 109.703 108.800 0.088 0.000 2.663 442 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 442 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 442 G C 0.446 175.346 174.900 0.000 0.000 1.246 442 G CA -0.203 44.925 45.100 0.047 0.000 0.795 442 G HN -0.075 nan 8.290 nan 0.000 0.627 443 S N -0.543 115.026 115.700 -0.217 0.000 2.434 443 S HA -0.195 4.275 4.470 -0.000 0.000 0.243 443 S C 1.164 175.368 174.600 -0.660 0.000 1.045 443 S CA 2.739 60.603 58.200 -0.559 0.000 1.019 443 S CB -0.232 62.306 63.200 -1.103 0.000 0.811 443 S HN 0.516 nan 8.310 nan 0.000 0.485 444 W N -0.153 121.150 121.300 0.006 0.000 2.817 444 W HA 0.509 5.169 4.660 -0.000 0.000 0.433 444 W C -0.238 176.315 176.519 0.057 0.000 0.838 444 W CA -0.813 56.303 57.345 -0.381 0.000 2.356 444 W CB 0.128 29.343 29.460 -0.407 0.000 1.216 444 W HN 0.095 nan 8.180 nan 0.000 0.793 445 Y N 0.378 120.946 120.300 0.447 0.000 2.492 445 Y HA 0.528 5.078 4.550 -0.000 0.000 0.346 445 Y C -0.299 175.861 175.900 0.433 0.000 0.997 445 Y CA -1.213 57.136 58.100 0.414 0.000 1.025 445 Y CB 2.260 40.831 38.460 0.185 0.000 1.263 445 Y HN -0.285 nan 8.280 nan 0.000 0.454 446 S N 7.140 122.933 115.700 0.154 0.000 2.532 446 S HA 0.424 4.894 4.470 -0.000 0.000 0.256 446 S C -0.625 174.176 174.600 0.335 0.000 1.298 446 S CA -0.865 57.436 58.200 0.167 0.000 1.166 446 S CB -0.279 62.898 63.200 -0.038 0.000 1.022 446 S HN 0.613 nan 8.310 nan 0.000 0.480 447 M N 2.682 122.569 119.600 0.478 0.000 2.189 447 M HA -0.051 4.429 4.480 -0.000 0.000 0.319 447 M C 1.638 177.974 176.300 0.060 0.000 0.991 447 M CA 0.584 56.137 55.300 0.422 0.000 1.000 447 M CB -0.351 32.419 32.600 0.284 0.000 1.542 447 M HN 0.703 nan 8.290 nan 0.000 0.442 448 R N 1.335 121.529 120.500 -0.510 0.000 2.073 448 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 448 R C -0.084 176.061 176.300 -0.258 0.000 1.120 448 R CA 1.282 56.796 56.100 -0.977 0.000 0.967 448 R CB 0.454 29.976 30.300 -1.297 0.000 0.862 448 R HN 0.483 nan 8.270 nan 0.000 0.436 449 K N 0.495 120.798 120.400 -0.162 0.000 2.443 449 K HA 0.290 4.609 4.320 -0.000 0.000 0.252 449 K C -1.359 175.194 176.600 -0.079 0.000 0.933 449 K CA -0.733 55.484 56.287 -0.117 0.000 0.792 449 K CB 2.059 34.470 32.500 -0.148 0.000 1.185 449 K HN 0.006 nan 8.250 nan 0.000 0.425 450 M N 1.292 120.832 119.600 -0.099 0.000 2.446 450 M HA 0.376 4.856 4.480 -0.000 0.000 0.294 450 M C -1.370 174.852 176.300 -0.131 0.000 1.158 450 M CA -0.134 55.102 55.300 -0.106 0.000 0.899 450 M CB 2.239 34.793 32.600 -0.076 0.000 1.687 450 M HN 0.691 nan 8.290 nan 0.000 0.455 451 S N 4.229 119.849 115.700 -0.133 0.000 2.546 451 S HA 0.880 5.350 4.470 -0.000 0.000 0.274 451 S C -1.182 173.360 174.600 -0.097 0.000 1.121 451 S CA -0.983 57.140 58.200 -0.129 0.000 0.887 451 S CB 1.450 64.553 63.200 -0.162 0.000 1.094 451 S HN 0.764 nan 8.310 nan 0.000 0.474 452 M N 2.997 122.570 119.600 -0.046 0.000 2.259 452 M HA 0.552 5.032 4.480 -0.000 0.000 0.304 452 M C -0.928 175.367 176.300 -0.009 0.000 1.019 452 M CA -0.500 54.793 55.300 -0.012 0.000 0.922 452 M CB 2.374 35.044 32.600 0.117 0.000 1.600 452 M HN 0.888 nan 8.290 nan 0.000 0.433 453 K N 3.905 124.295 120.400 -0.017 0.000 2.527 453 K HA 0.875 5.195 4.320 -0.000 0.000 0.260 453 K C -1.339 175.457 176.600 0.327 0.000 0.937 453 K CA -0.916 55.449 56.287 0.128 0.000 0.826 453 K CB 2.679 35.224 32.500 0.075 0.000 1.359 453 K HN 0.840 nan 8.250 nan 0.000 0.434 454 I N -2.037 118.833 120.570 0.500 0.000 3.239 454 I HA 0.725 4.895 4.170 -0.000 0.000 0.314 454 I C -1.176 175.143 176.117 0.337 0.000 1.126 454 I CA -1.205 60.415 61.300 0.533 0.000 0.973 454 I CB 2.589 40.844 38.000 0.425 0.000 1.252 454 I HN 0.876 nan 8.210 nan 0.000 0.463 455 R N 2.197 122.767 120.500 0.117 0.000 2.687 455 R HA 0.530 4.870 4.340 -0.000 0.000 0.265 455 R C -3.143 173.141 176.300 -0.028 0.000 1.048 455 R CA -1.062 54.922 56.100 -0.193 0.000 0.884 455 R CB 2.607 32.393 30.300 -0.858 0.000 1.258 455 R HN 0.419 nan 8.270 nan 0.000 0.469 456 P HA 0.140 nan 4.420 nan 0.000 0.274 456 P C -0.343 177.079 177.300 0.204 0.000 1.246 456 P CA -0.375 62.782 63.100 0.095 0.000 0.795 456 P CB 0.330 32.079 31.700 0.081 0.000 1.006 457 F N 2.088 122.104 119.950 0.110 0.000 2.094 457 F HA 0.144 4.671 4.527 -0.000 0.000 0.291 457 F C 0.877 176.798 175.800 0.202 0.000 1.109 457 F CA 0.548 58.622 58.000 0.123 0.000 1.221 457 F CB -0.716 38.341 39.000 0.095 0.000 1.014 457 F HN 0.183 nan 8.300 nan 0.000 0.473 458 F N 0.000 119.871 119.950 -0.131 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.860 58.000 -0.233 0.000 1.383 458 F CB 0.000 38.904 39.000 -0.161 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574