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 3b6z_1_A DATA FIRST_RESID 5 DATA SEQUENCE PFIPPPQQTA LTVNDHDEVT VWNAAPCPML PRDQVYVRVE AVAINPSDTK DATA SEQUENCE MRGQFATPWA FLGTDYAGTV VAVGSDVTHI QVGDRVYGAQ NEMCPRTPDQ DATA SEQUENCE GAFSQYTVTR GRVWAKIPKG LSFEQAAALP AGISTAGLAM KLLGLPLPSP DATA SEQUENCE SADQPPTHSK PVYVLVYGGS TATATVTMQM LRLSGYIPIA TCSPHNFDLA DATA SEQUENCE KSRGAEEVFD YRAPNLAQTI RTYTKNNLRY ALDCITNVES TTFCFAAIGR DATA SEQUENCE AGGHYVSLNP FPXXXXXRKM VTTDWTLGPT IFGEGSTWPA PYGRPGSEEE DATA SEQUENCE RQFGEDLWRI AGQLVEDGRL VHHPLRVVQG GFDHIKQGME LVRKGELSGE DATA SEQUENCE KLVVRLE 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.321 177.300 0.035 0.000 1.155 5 P CA 0.000 63.118 63.100 0.030 0.000 0.800 5 P CB 0.000 31.706 31.700 0.009 0.000 0.726 6 F N 2.071 121.960 119.950 -0.101 0.000 2.484 6 F HA 0.488 5.015 4.527 0.001 0.000 0.360 6 F C -0.063 175.627 175.800 -0.184 0.000 1.101 6 F CA -0.354 57.554 58.000 -0.152 0.000 1.251 6 F CB 0.516 39.402 39.000 -0.191 0.000 1.132 6 F HN 0.298 nan 8.300 nan 0.000 0.570 7 I N 8.771 128.750 120.570 -0.986 0.000 2.382 7 I HA 0.464 4.635 4.170 0.001 0.000 0.285 7 I C -2.464 172.899 176.117 -1.257 0.000 1.007 7 I CA -2.683 58.111 61.300 -0.843 0.000 1.142 7 I CB 0.880 38.616 38.000 -0.439 0.000 1.289 7 I HN 0.454 nan 8.210 nan 0.000 0.453 8 P HA 0.241 nan 4.420 nan 0.000 0.270 8 P C -2.550 174.443 177.300 -0.512 0.000 1.223 8 P CA -0.690 61.916 63.100 -0.823 0.000 0.785 8 P CB -0.341 31.152 31.700 -0.345 0.000 0.923 9 P HA 0.016 nan 4.420 nan 0.000 0.267 9 P C -1.635 175.547 177.300 -0.197 0.000 1.200 9 P CA -0.788 62.135 63.100 -0.294 0.000 0.772 9 P CB -0.474 31.046 31.700 -0.300 0.000 0.855 10 P HA -0.108 nan 4.420 nan 0.000 0.223 10 P C 0.048 177.285 177.300 -0.105 0.000 1.151 10 P CA 1.338 64.368 63.100 -0.118 0.000 0.787 10 P CB 0.405 32.044 31.700 -0.102 0.000 0.788 11 Q N -0.786 118.950 119.800 -0.107 0.000 2.534 11 Q HA 0.527 4.868 4.340 0.001 0.000 0.290 11 Q C -1.290 174.648 176.000 -0.104 0.000 0.991 11 Q CA -0.938 54.788 55.803 -0.128 0.000 0.783 11 Q CB 1.690 30.344 28.738 -0.140 0.000 1.470 11 Q HN 0.066 nan 8.270 nan 0.000 0.406 12 Q N -0.538 119.164 119.800 -0.163 0.000 2.737 12 Q HA 0.598 4.938 4.340 0.001 0.000 0.307 12 Q C -1.388 174.418 176.000 -0.323 0.000 0.905 12 Q CA -1.010 54.714 55.803 -0.133 0.000 0.753 12 Q CB 1.784 30.536 28.738 0.022 0.000 1.463 12 Q HN 0.583 nan 8.270 nan 0.000 0.455 13 T N 0.594 114.906 114.554 -0.403 0.000 2.837 13 T HA 0.807 5.157 4.350 0.001 0.000 0.285 13 T C -0.836 173.281 174.700 -0.972 0.000 0.984 13 T CA 0.075 61.774 62.100 -0.668 0.000 1.049 13 T CB 1.202 69.613 68.868 -0.761 0.000 0.947 13 T HN 0.678 nan 8.240 nan 0.000 0.472 14 A N 2.481 124.810 122.820 -0.820 0.000 2.566 14 A HA 0.809 5.129 4.320 0.001 0.000 0.292 14 A C -1.648 175.797 177.584 -0.231 0.000 1.112 14 A CA -0.735 50.870 52.037 -0.720 0.000 0.707 14 A CB 1.285 19.483 19.000 -1.337 0.000 1.302 14 A HN 0.676 nan 8.150 nan 0.000 0.409 15 L N 0.612 121.879 121.223 0.073 0.000 2.309 15 L HA 0.794 5.135 4.340 0.001 0.000 0.282 15 L C 0.422 177.434 176.870 0.238 0.000 1.036 15 L CA 0.641 55.619 54.840 0.231 0.000 0.806 15 L CB 1.693 43.963 42.059 0.351 0.000 1.220 15 L HN 0.969 nan 8.230 nan 0.000 0.429 16 T N 2.615 117.273 114.554 0.173 0.000 2.647 16 T HA 0.683 5.033 4.350 0.001 0.000 0.295 16 T C -1.572 173.083 174.700 -0.074 0.000 1.126 16 T CA -0.422 61.743 62.100 0.109 0.000 1.040 16 T CB 1.215 70.179 68.868 0.159 0.000 1.472 16 T HN 0.232 nan 8.240 nan 0.000 0.500 17 V N 3.750 123.532 119.914 -0.220 0.000 2.495 17 V HA 0.472 4.592 4.120 0.001 0.000 0.298 17 V C 0.288 175.965 176.094 -0.696 0.000 1.031 17 V CA -0.957 61.156 62.300 -0.311 0.000 0.871 17 V CB 1.563 33.283 31.823 -0.171 0.000 0.988 17 V HN 0.987 nan 8.190 nan 0.000 0.432 18 N N 2.726 121.014 118.700 -0.688 0.000 2.332 18 N HA 0.102 4.842 4.740 0.001 0.000 0.282 18 N C 0.366 175.536 175.510 -0.565 0.000 1.288 18 N CA -0.389 52.095 53.050 -0.943 0.000 0.949 18 N CB 0.207 38.392 38.487 -0.503 0.000 1.108 18 N HN 0.536 nan 8.380 nan 0.000 0.542 19 D N -1.750 118.428 120.400 -0.371 0.000 2.336 19 D HA -0.035 4.605 4.640 0.001 0.000 0.229 19 D C -0.044 175.952 176.300 -0.507 0.000 1.061 19 D CA 0.666 54.449 54.000 -0.362 0.000 0.875 19 D CB -0.181 40.426 40.800 -0.321 0.000 0.904 19 D HN 0.488 nan 8.370 nan 0.000 0.525 20 H N 0.181 119.216 119.070 -0.058 0.000 2.492 20 H HA 0.080 4.636 4.556 0.001 0.000 0.264 20 H C -0.184 175.109 175.328 -0.058 0.000 1.150 20 H CA -0.494 55.530 56.048 -0.041 0.000 0.962 20 H CB 0.199 29.948 29.762 -0.021 0.000 1.766 20 H HN -0.042 nan 8.280 nan 0.000 0.589 21 D N 1.874 122.260 120.400 -0.024 0.000 2.692 21 D HA -0.203 4.437 4.640 0.001 0.000 0.233 21 D C -0.603 175.680 176.300 -0.028 0.000 1.172 21 D CA 0.866 54.842 54.000 -0.040 0.000 0.636 21 D CB -0.669 40.118 40.800 -0.021 0.000 1.028 21 D HN 0.592 nan 8.370 nan 0.000 0.419 22 E N -0.748 119.422 120.200 -0.050 0.000 2.222 22 E HA 0.468 4.818 4.350 0.001 0.000 0.267 22 E C -0.231 176.325 176.600 -0.073 0.000 0.884 22 E CA -1.250 55.128 56.400 -0.038 0.000 0.764 22 E CB 1.929 31.624 29.700 -0.008 0.000 1.169 22 E HN -0.031 nan 8.360 nan 0.000 0.413 23 V N 2.912 122.805 119.914 -0.035 0.000 2.529 23 V HA 0.111 4.231 4.120 0.001 0.000 0.292 23 V C -0.024 176.061 176.094 -0.015 0.000 1.028 23 V CA 0.491 62.780 62.300 -0.018 0.000 1.074 23 V CB 0.673 32.509 31.823 0.022 0.000 0.958 23 V HN 0.707 nan 8.190 nan 0.000 0.481 24 T N 4.140 118.681 114.554 -0.021 0.000 2.921 24 T HA 0.367 4.717 4.350 0.001 0.000 0.297 24 T C -0.389 174.360 174.700 0.081 0.000 1.013 24 T CA -0.493 61.608 62.100 0.002 0.000 0.990 24 T CB 1.729 70.540 68.868 -0.094 0.000 1.023 24 T HN 0.305 nan 8.240 nan 0.000 0.447 25 V N 3.758 123.740 119.914 0.112 0.000 2.446 25 V HA 0.151 4.272 4.120 0.001 0.000 0.276 25 V C -0.461 175.763 176.094 0.217 0.000 1.030 25 V CA -0.423 61.962 62.300 0.142 0.000 1.033 25 V CB -0.060 31.841 31.823 0.129 0.000 0.993 25 V HN 0.797 nan 8.190 nan 0.000 0.477 26 W N 5.914 127.201 121.300 -0.021 0.000 2.278 26 W HA 0.446 5.106 4.660 0.001 0.000 0.317 26 W C 0.523 177.004 176.519 -0.063 0.000 1.030 26 W CA -1.839 55.534 57.345 0.046 0.000 1.334 26 W CB 0.607 30.167 29.460 0.168 0.000 1.215 26 W HN 0.650 nan 8.180 nan 0.000 0.405 27 N N 3.192 121.973 118.700 0.135 0.000 2.336 27 N HA 0.171 4.911 4.740 0.001 0.000 0.189 27 N C 0.750 176.151 175.510 -0.182 0.000 1.113 27 N CA 0.395 53.399 53.050 -0.076 0.000 0.858 27 N CB 0.649 39.137 38.487 0.003 0.000 0.970 27 N HN 0.338 nan 8.380 nan 0.000 0.471 28 A N 0.145 122.759 122.820 -0.342 0.000 2.643 28 A HA 0.646 4.966 4.320 0.001 0.000 0.295 28 A C 0.394 177.448 177.584 -0.883 0.000 1.065 28 A CA -0.525 51.284 52.037 -0.379 0.000 0.986 28 A CB -0.018 18.960 19.000 -0.037 0.000 1.212 28 A HN 0.206 nan 8.150 nan 0.000 0.516 29 A N 1.728 123.732 122.820 -1.360 0.000 2.425 29 A HA 0.580 4.900 4.320 0.001 0.000 0.242 29 A C -2.155 175.084 177.584 -0.574 0.000 1.077 29 A CA -0.907 50.198 52.037 -1.553 0.000 0.781 29 A CB -0.164 18.222 19.000 -1.023 0.000 1.020 29 A HN 0.356 nan 8.150 nan 0.000 0.494 30 P HA 0.293 nan 4.420 nan 0.000 0.274 30 P C -0.764 176.593 177.300 0.096 0.000 1.246 30 P CA -0.364 62.703 63.100 -0.055 0.000 0.795 30 P CB 0.591 32.287 31.700 -0.008 0.000 1.006 31 C N 1.884 121.227 119.300 0.070 0.000 2.358 31 C HA 0.477 4.937 4.460 0.001 0.000 0.342 31 C C -1.775 173.304 174.990 0.148 0.000 1.234 31 C CA -1.345 57.769 59.018 0.161 0.000 1.969 31 C CB 0.725 28.551 27.740 0.144 0.000 2.346 31 C HN 0.536 nan 8.230 nan 0.000 0.525 32 P HA 0.111 nan 4.420 nan 0.000 0.272 32 P C -0.533 176.918 177.300 0.252 0.000 1.230 32 P CA -0.006 63.164 63.100 0.116 0.000 0.788 32 P CB 0.418 32.123 31.700 0.009 0.000 0.949 33 M N 1.245 120.929 119.600 0.140 0.000 2.226 33 M HA 0.175 4.656 4.480 0.001 0.000 0.324 33 M C 0.492 176.930 176.300 0.231 0.000 1.112 33 M CA -0.471 54.917 55.300 0.147 0.000 1.176 33 M CB -0.508 32.127 32.600 0.058 0.000 1.430 33 M HN 0.331 nan 8.290 nan 0.000 0.462 34 L N 4.695 126.057 121.223 0.231 0.000 2.261 34 L HA 0.325 4.666 4.340 0.001 0.000 0.289 34 L C -1.983 174.952 176.870 0.108 0.000 1.059 34 L CA -1.581 53.399 54.840 0.232 0.000 0.816 34 L CB 1.023 43.211 42.059 0.215 0.000 1.191 34 L HN 0.435 nan 8.230 nan 0.000 0.431 35 P HA 0.225 nan 4.420 nan 0.000 0.271 35 P C 0.184 177.510 177.300 0.043 0.000 1.218 35 P CA -0.346 62.778 63.100 0.041 0.000 0.780 35 P CB 0.708 32.421 31.700 0.022 0.000 0.901 36 R N 1.266 121.790 120.500 0.040 0.000 2.189 36 R HA -0.094 4.246 4.340 0.001 0.000 0.223 36 R C 0.860 177.191 176.300 0.052 0.000 1.092 36 R CA 1.465 57.590 56.100 0.040 0.000 0.989 36 R CB -0.212 30.108 30.300 0.034 0.000 0.876 36 R HN 0.623 nan 8.270 nan 0.000 0.457 37 D N -0.682 119.755 120.400 0.062 0.000 2.368 37 D HA 0.015 4.656 4.640 0.001 0.000 0.218 37 D C 0.141 176.522 176.300 0.134 0.000 1.112 37 D CA 0.040 54.097 54.000 0.095 0.000 0.834 37 D CB 0.341 41.196 40.800 0.092 0.000 0.953 37 D HN -0.066 nan 8.370 nan 0.000 0.505 38 Q N 0.039 119.884 119.800 0.074 0.000 2.873 38 Q HA 0.587 4.927 4.340 0.001 0.000 0.297 38 Q C -0.030 175.931 176.000 -0.064 0.000 1.064 38 Q CA -1.084 54.724 55.803 0.007 0.000 0.816 38 Q CB 2.344 31.038 28.738 -0.073 0.000 1.481 38 Q HN 0.100 nan 8.270 nan 0.000 0.488 39 V N -2.413 117.355 119.914 -0.242 0.000 3.046 39 V HA 0.599 4.720 4.120 0.001 0.000 0.316 39 V C -1.366 174.608 176.094 -0.200 0.000 1.104 39 V CA -0.870 61.312 62.300 -0.196 0.000 1.006 39 V CB 1.870 33.567 31.823 -0.209 0.000 1.058 39 V HN 0.669 nan 8.190 nan 0.000 0.440 40 Y N 1.244 121.382 120.300 -0.269 0.000 2.330 40 Y HA 0.736 5.286 4.550 0.001 0.000 0.336 40 Y C -0.213 175.589 175.900 -0.164 0.000 1.036 40 Y CA -0.329 57.630 58.100 -0.236 0.000 1.125 40 Y CB 1.818 40.038 38.460 -0.400 0.000 1.194 40 Y HN 0.628 nan 8.280 nan 0.000 0.469 41 V N 6.810 126.567 119.914 -0.262 0.000 2.409 41 V HA 0.406 4.527 4.120 0.001 0.000 0.291 41 V C -0.334 175.714 176.094 -0.078 0.000 1.020 41 V CA -1.116 61.096 62.300 -0.147 0.000 0.848 41 V CB 1.492 33.160 31.823 -0.258 0.000 0.990 41 V HN 0.659 nan 8.190 nan 0.000 0.430 42 R N 4.055 124.552 120.500 -0.004 0.000 2.242 42 R HA 0.429 4.770 4.340 0.001 0.000 0.334 42 R C -0.763 175.387 176.300 -0.249 0.000 1.071 42 R CA -0.365 55.612 56.100 -0.205 0.000 0.922 42 R CB 0.847 31.088 30.300 -0.098 0.000 1.023 42 R HN 0.579 nan 8.270 nan 0.000 0.458 43 V N 5.655 125.396 119.914 -0.287 0.000 2.529 43 V HA -0.024 4.097 4.120 0.001 0.000 0.292 43 V C 0.943 176.877 176.094 -0.268 0.000 1.028 43 V CA 0.495 62.678 62.300 -0.195 0.000 1.074 43 V CB 1.237 32.997 31.823 -0.104 0.000 0.958 43 V HN 0.883 nan 8.190 nan 0.000 0.481 44 E N 3.128 123.106 120.200 -0.370 0.000 2.290 44 E HA 0.354 4.705 4.350 0.001 0.000 0.199 44 E C 0.503 176.931 176.600 -0.287 0.000 0.912 44 E CA 0.709 56.804 56.400 -0.509 0.000 0.924 44 E CB 1.061 29.982 29.700 -1.298 0.000 0.901 44 E HN 0.738 nan 8.360 nan 0.000 0.487 45 A N 1.071 123.798 122.820 -0.154 0.000 2.515 45 A HA 0.612 4.933 4.320 0.001 0.000 0.298 45 A C -0.637 176.979 177.584 0.053 0.000 1.059 45 A CA -0.641 51.376 52.037 -0.033 0.000 0.698 45 A CB 1.698 20.730 19.000 0.053 0.000 1.289 45 A HN -0.009 nan 8.150 nan 0.000 0.404 46 V N -1.803 118.145 119.914 0.056 0.000 3.040 46 V HA 1.002 5.123 4.120 0.001 0.000 0.312 46 V C -0.023 176.167 176.094 0.160 0.000 1.115 46 V CA -0.405 62.000 62.300 0.174 0.000 0.998 46 V CB 1.292 33.286 31.823 0.286 0.000 1.042 46 V HN 2.106 nan 8.190 nan 0.000 0.433 47 A N 3.387 126.347 122.820 0.233 0.000 2.340 47 A HA 0.903 5.224 4.320 0.001 0.000 0.331 47 A C -0.553 177.205 177.584 0.290 0.000 1.140 47 A CA -0.833 51.322 52.037 0.196 0.000 0.801 47 A CB 1.108 20.204 19.000 0.161 0.000 1.234 47 A HN 0.828 nan 8.150 nan 0.000 0.469 48 I N 2.238 122.937 120.570 0.216 0.000 2.365 48 I HA 0.305 4.476 4.170 0.001 0.000 0.291 48 I C -0.214 176.016 176.117 0.187 0.000 1.004 48 I CA -0.385 61.067 61.300 0.253 0.000 1.311 48 I CB 0.625 38.709 38.000 0.140 0.000 1.401 48 I HN 0.555 nan 8.210 nan 0.000 0.491 49 N N 7.234 126.047 118.700 0.189 0.000 2.272 49 N HA 0.364 5.105 4.740 0.001 0.000 0.305 49 N C -2.005 173.561 175.510 0.094 0.000 1.103 49 N CA -1.368 51.752 53.050 0.118 0.000 0.791 49 N CB 2.614 41.163 38.487 0.103 0.000 1.356 49 N HN 0.177 nan 8.380 nan 0.000 0.486 50 P HA -0.165 nan 4.420 nan 0.000 0.217 50 P C 1.328 178.640 177.300 0.021 0.000 1.148 50 P CA 1.490 64.612 63.100 0.037 0.000 0.828 50 P CB 0.213 31.924 31.700 0.018 0.000 0.783 51 S N -0.933 114.779 115.700 0.020 0.000 2.400 51 S HA -0.207 4.264 4.470 0.001 0.000 0.232 51 S C 1.629 176.226 174.600 -0.005 0.000 1.025 51 S CA 1.494 59.686 58.200 -0.013 0.000 0.993 51 S CB -1.292 61.918 63.200 0.016 0.000 0.808 51 S HN 0.134 nan 8.310 nan 0.000 0.478 52 D N 2.276 122.707 120.400 0.051 0.000 2.097 52 D HA -0.099 4.541 4.640 0.001 0.000 0.195 52 D C 2.386 178.738 176.300 0.087 0.000 0.989 52 D CA 2.045 56.100 54.000 0.092 0.000 0.827 52 D CB -1.028 39.908 40.800 0.227 0.000 0.966 52 D HN 0.742 nan 8.370 nan 0.000 0.456 53 T N -1.201 113.396 114.554 0.072 0.000 3.007 53 T HA -0.061 4.290 4.350 0.001 0.000 0.270 53 T C 1.525 176.234 174.700 0.015 0.000 1.107 53 T CA 0.767 62.897 62.100 0.050 0.000 1.118 53 T CB -0.067 68.826 68.868 0.042 0.000 0.889 53 T HN 0.084 nan 8.240 nan 0.000 0.506 54 K N 0.230 120.615 120.400 -0.025 0.000 2.374 54 K HA 0.277 4.597 4.320 0.001 0.000 0.196 54 K C 0.204 176.763 176.600 -0.069 0.000 1.023 54 K CA -0.152 56.091 56.287 -0.072 0.000 1.103 54 K CB 0.202 32.595 32.500 -0.178 0.000 0.848 54 K HN 0.306 nan 8.250 nan 0.000 0.528 55 M N 2.572 122.151 119.600 -0.034 0.000 3.042 55 M HA 0.138 4.619 4.480 0.001 0.000 0.283 55 M C -0.402 175.921 176.300 0.039 0.000 1.473 55 M CA 0.750 56.049 55.300 -0.001 0.000 1.583 55 M CB -0.821 31.792 32.600 0.021 0.000 1.221 55 M HN -0.025 nan 8.290 nan 0.000 0.518 56 R N -0.354 120.192 120.500 0.077 0.000 2.752 56 R HA 0.708 5.049 4.340 0.001 0.000 0.271 56 R C 0.503 176.807 176.300 0.007 0.000 1.026 56 R CA 0.010 56.132 56.100 0.037 0.000 0.901 56 R CB 0.487 30.807 30.300 0.033 0.000 1.243 56 R HN 0.659 nan 8.270 nan 0.000 0.463 57 G N 1.042 109.811 108.800 -0.051 0.000 2.634 57 G HA2 -0.406 3.555 3.960 0.001 0.000 0.309 57 G HA3 -0.406 3.555 3.960 0.001 0.000 0.309 57 G C 0.743 175.525 174.900 -0.196 0.000 1.265 57 G CA 0.875 45.902 45.100 -0.122 0.000 0.998 57 G HN 0.592 nan 8.290 nan 0.000 0.551 58 Q N -0.489 119.087 119.800 -0.373 0.000 2.364 58 Q HA -0.021 4.320 4.340 0.001 0.000 0.209 58 Q C 2.459 178.206 176.000 -0.422 0.000 0.977 58 Q CA 1.654 57.205 55.803 -0.418 0.000 0.885 58 Q CB -0.167 28.244 28.738 -0.544 0.000 0.941 58 Q HN 0.559 nan 8.270 nan 0.000 0.464 59 F N -0.363 119.467 119.950 -0.200 0.000 2.615 59 F HA 0.144 4.671 4.527 0.001 0.000 0.297 59 F C 1.060 176.755 175.800 -0.174 0.000 1.124 59 F CA 0.042 57.832 58.000 -0.350 0.000 1.451 59 F CB -0.240 38.474 39.000 -0.476 0.000 1.103 59 F HN -0.115 nan 8.300 nan 0.000 0.569 60 A N -0.035 122.806 122.820 0.035 0.000 2.327 60 A HA 0.546 4.867 4.320 0.001 0.000 0.283 60 A C 0.116 177.731 177.584 0.053 0.000 1.127 60 A CA -0.211 51.850 52.037 0.041 0.000 0.810 60 A CB 0.032 19.025 19.000 -0.012 0.000 1.066 60 A HN 0.087 nan 8.150 nan 0.000 0.492 61 T N 4.897 119.497 114.554 0.076 0.000 2.770 61 T HA 0.467 4.817 4.350 0.001 0.000 0.297 61 T C -2.669 172.029 174.700 -0.003 0.000 0.997 61 T CA -0.894 61.243 62.100 0.062 0.000 0.949 61 T CB 0.917 69.847 68.868 0.103 0.000 0.941 61 T HN 0.418 nan 8.240 nan 0.000 0.457 62 P HA 0.028 nan 4.420 nan 0.000 0.264 62 P C -0.286 176.928 177.300 -0.143 0.000 1.183 62 P CA 0.251 63.192 63.100 -0.264 0.000 0.763 62 P CB 0.087 31.682 31.700 -0.175 0.000 0.807 63 W N -0.142 121.122 121.300 -0.059 0.000 1.828 63 W HA -0.229 4.431 4.660 0.001 0.000 0.253 63 W C 0.388 177.029 176.519 0.203 0.000 1.019 63 W CA 0.380 57.686 57.345 -0.065 0.000 0.447 63 W CB -2.234 27.077 29.460 -0.249 0.000 2.033 63 W HN 0.429 nan 8.180 nan 0.000 1.268 64 A N 0.344 123.309 122.820 0.242 0.000 2.293 64 A HA 0.700 5.021 4.320 0.001 0.000 0.302 64 A C -0.197 177.617 177.584 0.383 0.000 1.119 64 A CA -0.354 51.811 52.037 0.213 0.000 0.823 64 A CB 0.280 19.349 19.000 0.114 0.000 1.097 64 A HN 0.101 nan 8.150 nan 0.000 0.491 65 F N 0.691 120.733 119.950 0.153 0.000 2.399 65 F HA 0.440 4.967 4.527 0.001 0.000 0.342 65 F C 0.540 176.393 175.800 0.088 0.000 1.106 65 F CA -0.899 57.192 58.000 0.152 0.000 1.196 65 F CB 0.328 39.404 39.000 0.127 0.000 1.163 65 F HN 0.337 nan 8.300 nan 0.000 0.547 66 L N 1.098 122.498 121.223 0.296 0.000 2.454 66 L HA 0.760 5.100 4.340 0.001 0.000 0.256 66 L C 0.470 177.154 176.870 -0.310 0.000 1.136 66 L CA -0.467 54.432 54.840 0.098 0.000 0.804 66 L CB 0.971 43.191 42.059 0.268 0.000 1.181 66 L HN 0.810 nan 8.230 nan 0.000 0.469 67 G N 0.156 108.525 108.800 -0.718 0.000 2.911 67 G HA2 -0.111 3.850 3.960 0.001 0.000 0.686 67 G HA3 -0.111 3.850 3.960 0.001 0.000 0.686 67 G C -0.144 174.486 174.900 -0.450 0.000 1.136 67 G CA -0.254 44.024 45.100 -1.369 0.000 0.764 67 G HN 0.595 nan 8.290 nan 0.000 0.626 68 T N 0.688 115.088 114.554 -0.257 0.000 3.087 68 T HA 0.192 4.543 4.350 0.001 0.000 0.237 68 T C 0.551 175.329 174.700 0.129 0.000 0.990 68 T CA 1.029 63.145 62.100 0.026 0.000 1.160 68 T CB 0.073 68.992 68.868 0.085 0.000 0.923 68 T HN 0.525 nan 8.240 nan 0.000 0.442 69 D N 1.849 122.322 120.400 0.121 0.000 2.313 69 D HA 0.403 5.043 4.640 0.001 0.000 0.239 69 D C -0.854 175.568 176.300 0.204 0.000 1.142 69 D CA -0.237 53.851 54.000 0.148 0.000 0.847 69 D CB 0.576 41.477 40.800 0.167 0.000 1.082 69 D HN 0.475 nan 8.370 nan 0.000 0.480 70 Y N 0.169 120.565 120.300 0.160 0.000 2.605 70 Y HA 0.814 5.365 4.550 0.001 0.000 0.343 70 Y C -1.366 174.648 175.900 0.189 0.000 1.036 70 Y CA -1.521 56.662 58.100 0.138 0.000 1.065 70 Y CB 1.356 39.861 38.460 0.074 0.000 1.288 70 Y HN 0.276 nan 8.280 nan 0.000 0.481 71 A N 1.096 124.093 122.820 0.296 0.000 2.455 71 A HA 0.923 5.243 4.320 0.001 0.000 0.300 71 A C -0.526 177.195 177.584 0.227 0.000 1.040 71 A CA -0.097 52.139 52.037 0.332 0.000 0.697 71 A CB 1.214 20.427 19.000 0.354 0.000 1.265 71 A HN 1.742 nan 8.150 nan 0.000 0.407 72 G N -0.366 108.588 108.800 0.257 0.000 2.650 72 G HA2 0.626 4.587 3.960 0.001 0.000 0.310 72 G HA3 0.626 4.587 3.960 0.001 0.000 0.310 72 G C -1.034 173.958 174.900 0.154 0.000 1.270 72 G CA -0.218 44.855 45.100 -0.044 0.000 0.810 72 G HN 0.811 nan 8.290 nan 0.000 0.493 73 T N 0.593 115.171 114.554 0.039 0.000 2.794 73 T HA 0.509 4.859 4.350 0.001 0.000 0.280 73 T C 0.058 174.818 174.700 0.100 0.000 0.987 73 T CA -0.242 61.947 62.100 0.147 0.000 0.993 73 T CB 1.693 70.632 68.868 0.120 0.000 0.939 73 T HN 0.426 nan 8.240 nan 0.000 0.449 74 V N 4.499 124.479 119.914 0.110 0.000 2.479 74 V HA 0.080 4.201 4.120 0.001 0.000 0.281 74 V C 1.422 177.544 176.094 0.046 0.000 1.031 74 V CA 0.141 62.475 62.300 0.057 0.000 1.038 74 V CB 0.779 32.637 31.823 0.057 0.000 0.981 74 V HN 0.884 nan 8.190 nan 0.000 0.478 75 V N 1.895 121.822 119.914 0.022 0.000 3.661 75 V HA 0.796 4.916 4.120 0.001 0.000 0.271 75 V C 0.523 176.491 176.094 -0.210 0.000 1.315 75 V CA 0.646 62.941 62.300 -0.008 0.000 1.072 75 V CB 0.123 32.024 31.823 0.130 0.000 0.830 75 V HN 0.993 nan 8.190 nan 0.000 0.443 76 A N -0.460 122.181 122.820 -0.298 0.000 2.594 76 A HA 0.759 5.080 4.320 0.001 0.000 0.296 76 A C -1.355 176.089 177.584 -0.234 0.000 1.056 76 A CA -0.304 51.460 52.037 -0.454 0.000 0.693 76 A CB 1.869 20.078 19.000 -1.318 0.000 1.278 76 A HN 0.532 nan 8.150 nan 0.000 0.408 77 V N 1.457 121.286 119.914 -0.142 0.000 2.531 77 V HA 0.649 4.769 4.120 0.001 0.000 0.301 77 V C 1.018 177.095 176.094 -0.028 0.000 1.034 77 V CA -0.131 62.137 62.300 -0.052 0.000 0.865 77 V CB 1.593 33.415 31.823 -0.002 0.000 0.995 77 V HN 1.527 nan 8.190 nan 0.000 0.424 78 G N 2.107 110.905 108.800 -0.003 0.000 2.484 78 G HA2 0.209 4.169 3.960 0.001 0.000 0.235 78 G HA3 0.209 4.169 3.960 0.001 0.000 0.235 78 G C 1.225 176.141 174.900 0.028 0.000 1.282 78 G CA 0.533 45.645 45.100 0.021 0.000 0.857 78 G HN 1.023 nan 8.290 nan 0.000 0.571 79 S N 0.414 116.130 115.700 0.026 0.000 2.442 79 S HA -0.113 4.358 4.470 0.001 0.000 0.236 79 S C 1.214 175.829 174.600 0.024 0.000 1.007 79 S CA 1.703 59.916 58.200 0.022 0.000 0.965 79 S CB -0.042 63.170 63.200 0.020 0.000 0.773 79 S HN 0.495 nan 8.310 nan 0.000 0.504 80 D N 0.993 121.413 120.400 0.034 0.000 2.342 80 D HA 0.266 4.906 4.640 0.001 0.000 0.221 80 D C -0.358 175.973 176.300 0.050 0.000 1.101 80 D CA 0.051 54.072 54.000 0.037 0.000 0.837 80 D CB 0.694 41.518 40.800 0.041 0.000 0.938 80 D HN 0.253 nan 8.370 nan 0.000 0.508 81 V N 1.270 121.221 119.914 0.061 0.000 2.427 81 V HA 0.366 4.487 4.120 0.001 0.000 0.286 81 V C 0.684 176.811 176.094 0.055 0.000 1.034 81 V CA -0.532 61.825 62.300 0.096 0.000 0.893 81 V CB 1.699 33.610 31.823 0.146 0.000 0.982 81 V HN 0.146 nan 8.190 nan 0.000 0.452 82 T N 0.180 114.762 114.554 0.046 0.000 2.940 82 T HA 0.585 4.936 4.350 0.001 0.000 0.288 82 T C 0.201 174.915 174.700 0.024 0.000 1.033 82 T CA -0.287 61.768 62.100 -0.075 0.000 1.033 82 T CB 1.042 69.779 68.868 -0.218 0.000 1.079 82 T HN 0.886 nan 8.240 nan 0.000 0.496 83 H N -1.508 117.598 119.070 0.061 0.000 3.237 83 H HA -0.121 4.435 4.556 0.001 0.000 0.231 83 H C -0.743 174.640 175.328 0.092 0.000 1.148 83 H CA 0.799 56.883 56.048 0.060 0.000 1.155 83 H CB -1.600 28.184 29.762 0.038 0.000 1.210 83 H HN 0.550 nan 8.280 nan 0.000 0.317 84 I N 1.400 122.085 120.570 0.191 0.000 2.498 84 I HA 0.251 4.421 4.170 0.001 0.000 0.290 84 I C -0.335 175.855 176.117 0.122 0.000 1.032 84 I CA -0.466 60.947 61.300 0.189 0.000 1.073 84 I CB 1.635 39.797 38.000 0.270 0.000 1.251 84 I HN 0.059 nan 8.210 nan 0.000 0.426 85 Q N 4.243 124.108 119.800 0.109 0.000 2.301 85 Q HA 0.551 4.892 4.340 0.001 0.000 0.267 85 Q C -0.662 175.378 176.000 0.068 0.000 1.035 85 Q CA -1.023 54.825 55.803 0.075 0.000 0.856 85 Q CB 2.582 31.363 28.738 0.072 0.000 1.337 85 Q HN 0.345 nan 8.270 nan 0.000 0.450 86 V N 1.058 120.998 119.914 0.044 0.000 2.788 86 V HA 0.145 4.266 4.120 0.001 0.000 0.307 86 V C 1.433 177.562 176.094 0.058 0.000 1.069 86 V CA 1.900 64.221 62.300 0.036 0.000 1.173 86 V CB 0.273 32.106 31.823 0.017 0.000 0.925 86 V HN 1.121 nan 8.190 nan 0.000 0.492 87 G N 3.203 112.046 108.800 0.071 0.000 2.199 87 G HA2 -0.201 3.759 3.960 0.001 0.000 0.254 87 G HA3 -0.201 3.759 3.960 0.001 0.000 0.254 87 G C 0.011 174.978 174.900 0.112 0.000 0.982 87 G CA 0.139 45.294 45.100 0.091 0.000 0.632 87 G HN 0.695 nan 8.290 nan 0.000 0.529 88 D N 0.496 120.966 120.400 0.117 0.000 2.362 88 D HA 0.450 5.090 4.640 0.001 0.000 0.238 88 D C 1.115 177.526 176.300 0.185 0.000 1.212 88 D CA 0.205 54.290 54.000 0.141 0.000 0.902 88 D CB 0.347 41.240 40.800 0.156 0.000 1.180 88 D HN 0.446 nan 8.370 nan 0.000 0.445 89 R N 0.044 120.667 120.500 0.204 0.000 2.460 89 R HA 0.585 4.925 4.340 0.001 0.000 0.303 89 R C -0.528 175.968 176.300 0.326 0.000 0.968 89 R CA -0.946 55.328 56.100 0.290 0.000 0.889 89 R CB 1.619 32.045 30.300 0.210 0.000 1.123 89 R HN 0.263 nan 8.270 nan 0.000 0.455 90 V N -0.095 120.052 119.914 0.388 0.000 3.040 90 V HA 0.738 4.859 4.120 0.001 0.000 0.312 90 V C -1.303 175.099 176.094 0.514 0.000 1.115 90 V CA -1.052 61.515 62.300 0.446 0.000 0.998 90 V CB 1.767 33.816 31.823 0.377 0.000 1.042 90 V HN 0.804 nan 8.190 nan 0.000 0.433 91 Y N 0.163 120.605 120.300 0.236 0.000 2.553 91 Y HA 1.069 5.619 4.550 0.001 0.000 0.347 91 Y C -0.158 175.682 175.900 -0.100 0.000 1.019 91 Y CA -0.781 57.343 58.100 0.040 0.000 1.032 91 Y CB 1.671 40.201 38.460 0.116 0.000 1.284 91 Y HN 1.435 nan 8.280 nan 0.000 0.466 92 G N 0.022 108.418 108.800 -0.673 0.000 2.342 92 G HA2 0.652 4.612 3.960 0.001 0.000 0.297 92 G HA3 0.652 4.612 3.960 0.001 0.000 0.297 92 G C -2.128 172.382 174.900 -0.650 0.000 1.313 92 G CA -0.487 44.196 45.100 -0.696 0.000 0.830 92 G HN 1.213 nan 8.290 nan 0.000 0.506 93 A N -0.492 122.189 122.820 -0.231 0.000 2.337 93 A HA 0.843 5.163 4.320 0.001 0.000 0.329 93 A C -0.243 177.612 177.584 0.450 0.000 1.146 93 A CA -0.465 51.660 52.037 0.147 0.000 0.800 93 A CB 1.758 20.862 19.000 0.174 0.000 1.220 93 A HN 0.487 nan 8.150 nan 0.000 0.472 94 Q N 0.462 120.496 119.800 0.390 0.000 2.240 94 Q HA 0.311 4.652 4.340 0.001 0.000 0.260 94 Q C -1.034 175.012 176.000 0.077 0.000 1.018 94 Q CA -0.706 55.193 55.803 0.161 0.000 0.898 94 Q CB 1.704 30.493 28.738 0.084 0.000 1.301 94 Q HN 0.743 nan 8.270 nan 0.000 0.469 95 N N 1.627 120.184 118.700 -0.240 0.000 2.707 95 N HA 0.042 4.782 4.740 0.001 0.000 0.235 95 N C -1.094 174.390 175.510 -0.044 0.000 1.028 95 N CA -0.206 52.735 53.050 -0.182 0.000 0.906 95 N CB 0.469 38.609 38.487 -0.578 0.000 1.131 95 N HN 0.455 nan 8.380 nan 0.000 0.509 96 E N 3.041 123.280 120.200 0.065 0.000 2.376 96 E HA 0.078 4.429 4.350 0.001 0.000 0.266 96 E C 0.034 176.722 176.600 0.147 0.000 1.009 96 E CA -0.225 56.219 56.400 0.073 0.000 0.902 96 E CB 0.414 30.135 29.700 0.036 0.000 0.972 96 E HN 0.429 nan 8.360 nan 0.000 0.439 97 M N 1.269 120.942 119.600 0.121 0.000 2.417 97 M HA -0.180 4.300 4.480 0.001 0.000 0.205 97 M C -0.614 175.775 176.300 0.147 0.000 0.452 97 M CA 0.195 55.590 55.300 0.158 0.000 0.512 97 M CB -2.152 30.574 32.600 0.211 0.000 1.774 97 M HN 0.791 nan 8.290 nan 0.000 0.874 98 C N 1.284 120.602 119.300 0.030 0.000 2.246 98 C HA 0.443 4.903 4.460 0.001 0.000 0.329 98 C C -0.746 174.217 174.990 -0.045 0.000 1.221 98 C CA -1.351 57.636 59.018 -0.052 0.000 1.697 98 C CB 0.398 28.062 27.740 -0.126 0.000 2.312 98 C HN 0.412 nan 8.230 nan 0.000 0.509 99 P HA -0.110 nan 4.420 nan 0.000 0.225 99 P C 1.499 178.780 177.300 -0.032 0.000 1.148 99 P CA 1.022 64.117 63.100 -0.008 0.000 0.779 99 P CB -0.167 31.537 31.700 0.007 0.000 0.780 100 R N 0.571 121.036 120.500 -0.058 0.000 2.193 100 R HA 0.001 4.342 4.340 0.001 0.000 0.213 100 R C 0.122 176.378 176.300 -0.073 0.000 1.055 100 R CA 1.490 57.554 56.100 -0.060 0.000 0.995 100 R CB -0.280 29.979 30.300 -0.068 0.000 0.893 100 R HN 0.148 nan 8.270 nan 0.000 0.459 101 T N -1.814 112.684 114.554 -0.094 0.000 3.658 101 T HA 0.345 4.695 4.350 0.001 0.000 0.245 101 T C -2.103 172.499 174.700 -0.164 0.000 1.292 101 T CA -1.472 60.553 62.100 -0.125 0.000 1.598 101 T CB 1.559 70.341 68.868 -0.143 0.000 0.861 101 T HN 0.030 nan 8.240 nan 0.000 0.663 102 P HA 0.008 nan 4.420 nan 0.000 0.233 102 P C 0.498 177.471 177.300 -0.546 0.000 1.167 102 P CA 0.774 63.761 63.100 -0.188 0.000 0.770 102 P CB 0.089 31.754 31.700 -0.058 0.000 0.837 103 D N -1.316 118.737 120.400 -0.577 0.000 2.325 103 D HA -0.002 4.638 4.640 0.001 0.000 0.225 103 D C 0.314 176.228 176.300 -0.644 0.000 1.096 103 D CA 0.042 53.463 54.000 -0.964 0.000 0.844 103 D CB -0.396 40.152 40.800 -0.420 0.000 0.925 103 D HN 0.203 nan 8.370 nan 0.000 0.513 104 Q N 0.067 119.626 119.800 -0.401 0.000 2.341 104 Q HA 0.647 4.987 4.340 0.001 0.000 0.268 104 Q C -0.506 175.488 176.000 -0.011 0.000 1.013 104 Q CA -0.751 54.962 55.803 -0.150 0.000 0.798 104 Q CB 2.349 30.980 28.738 -0.178 0.000 1.253 104 Q HN 0.285 nan 8.270 nan 0.000 0.457 105 G N 0.038 108.935 108.800 0.161 0.000 2.702 105 G HA2 0.444 4.405 3.960 0.001 0.000 0.296 105 G HA3 0.444 4.405 3.960 0.001 0.000 0.296 105 G C -0.040 174.923 174.900 0.105 0.000 1.463 105 G CA -0.169 45.025 45.100 0.157 0.000 0.890 105 G HN 0.519 nan 8.290 nan 0.000 0.534 106 A N 0.719 123.550 122.820 0.018 0.000 1.972 106 A HA 0.182 4.502 4.320 0.001 0.000 0.219 106 A C 0.841 178.584 177.584 0.265 0.000 1.169 106 A CA 1.051 53.152 52.037 0.106 0.000 0.635 106 A CB -0.364 18.719 19.000 0.138 0.000 0.810 106 A HN 0.567 nan 8.150 nan 0.000 0.446 107 F N 1.528 121.569 119.950 0.153 0.000 2.640 107 F HA 0.379 4.906 4.527 0.001 0.000 0.354 107 F C 0.849 176.794 175.800 0.242 0.000 1.213 107 F CA -0.536 57.572 58.000 0.180 0.000 1.314 107 F CB -1.012 38.093 39.000 0.176 0.000 1.679 107 F HN 0.193 nan 8.300 nan 0.000 0.622 108 S N -1.155 114.774 115.700 0.382 0.000 2.596 108 S HA 0.375 4.846 4.470 0.001 0.000 0.270 108 S C 0.385 175.093 174.600 0.181 0.000 1.155 108 S CA -0.895 57.375 58.200 0.117 0.000 0.827 108 S CB 2.121 65.254 63.200 -0.112 0.000 1.130 108 S HN 0.295 nan 8.310 nan 0.000 0.467 109 Q N -0.614 119.201 119.800 0.026 0.000 2.172 109 Q HA 0.102 4.442 4.340 0.001 0.000 0.200 109 Q C -0.777 174.901 176.000 -0.536 0.000 0.964 109 Q CA 1.225 56.936 55.803 -0.153 0.000 0.855 109 Q CB -0.033 28.592 28.738 -0.188 0.000 0.918 109 Q HN 0.692 nan 8.270 nan 0.000 0.444 110 Y N -0.937 119.359 120.300 -0.007 0.000 2.346 110 Y HA 0.389 4.939 4.550 0.001 0.000 0.332 110 Y C -0.006 175.764 175.900 -0.216 0.000 0.985 110 Y CA -0.591 57.461 58.100 -0.080 0.000 1.112 110 Y CB 2.238 40.758 38.460 0.100 0.000 1.170 110 Y HN -0.263 nan 8.280 nan 0.000 0.447 111 T N 2.099 116.469 114.554 -0.307 0.000 2.742 111 T HA 0.815 5.165 4.350 0.001 0.000 0.282 111 T C -1.320 172.980 174.700 -0.666 0.000 1.025 111 T CA -0.591 61.261 62.100 -0.413 0.000 1.020 111 T CB 1.118 69.725 68.868 -0.435 0.000 1.317 111 T HN 0.502 nan 8.240 nan 0.000 0.538 112 V N 0.353 119.943 119.914 -0.540 0.000 2.960 112 V HA 0.841 4.961 4.120 0.001 0.000 0.315 112 V C 0.438 176.248 176.094 -0.473 0.000 1.087 112 V CA -0.799 61.206 62.300 -0.491 0.000 0.982 112 V CB 0.968 32.606 31.823 -0.309 0.000 1.039 112 V HN 1.107 nan 8.190 nan 0.000 0.437 113 T N 0.684 114.923 114.554 -0.526 0.000 2.856 113 T HA 0.472 4.823 4.350 0.001 0.000 0.306 113 T C -0.106 174.408 174.700 -0.311 0.000 1.062 113 T CA -0.371 61.353 62.100 -0.626 0.000 1.083 113 T CB 0.824 68.723 68.868 -1.615 0.000 0.984 113 T HN 0.978 nan 8.240 nan 0.000 0.542 114 R N 0.376 120.833 120.500 -0.072 0.000 2.561 114 R HA 0.524 4.864 4.340 0.001 0.000 0.297 114 R C 1.059 177.556 176.300 0.328 0.000 0.969 114 R CA 0.318 56.464 56.100 0.076 0.000 0.879 114 R CB 1.119 31.372 30.300 -0.078 0.000 1.178 114 R HN 1.162 nan 8.270 nan 0.000 0.445 115 G N 3.011 111.971 108.800 0.267 0.000 2.634 115 G HA2 -0.338 3.623 3.960 0.001 0.000 0.309 115 G HA3 -0.338 3.623 3.960 0.001 0.000 0.309 115 G C 0.065 175.140 174.900 0.291 0.000 1.265 115 G CA 0.154 45.411 45.100 0.261 0.000 0.998 115 G HN 0.546 nan 8.290 nan 0.000 0.551 116 R N -0.222 120.327 120.500 0.081 0.000 2.690 116 R HA 0.355 4.695 4.340 0.001 0.000 0.419 116 R C 0.415 176.464 176.300 -0.418 0.000 1.090 116 R CA 0.039 55.997 56.100 -0.236 0.000 1.064 116 R CB 0.636 30.799 30.300 -0.228 0.000 1.391 116 R HN 0.320 nan 8.270 nan 0.000 0.586 117 V N 3.174 122.912 119.914 -0.294 0.000 2.346 117 V HA 0.188 4.309 4.120 0.001 0.000 0.320 117 V C -0.143 175.324 176.094 -1.045 0.000 1.663 117 V CA -0.074 61.649 62.300 -0.961 0.000 1.667 117 V CB -0.865 30.542 31.823 -0.693 0.000 1.465 117 V HN 0.272 nan 8.190 nan 0.000 0.524 118 W N 0.087 120.776 121.300 -1.017 0.000 2.982 118 W HA 0.823 5.484 4.660 0.001 0.000 0.344 118 W C -1.053 175.314 176.519 -0.253 0.000 1.215 118 W CA -0.806 56.098 57.345 -0.735 0.000 1.182 118 W CB 1.258 30.524 29.460 -0.324 0.000 1.437 118 W HN 0.159 nan 8.180 nan 0.000 0.570 119 A N 0.948 123.788 122.820 0.034 0.000 2.610 119 A HA 0.624 4.945 4.320 0.001 0.000 0.291 119 A C -1.361 176.403 177.584 0.300 0.000 1.086 119 A CA -1.134 50.936 52.037 0.054 0.000 0.677 119 A CB 1.747 20.778 19.000 0.052 0.000 1.278 119 A HN 0.476 nan 8.150 nan 0.000 0.414 120 K N 0.905 121.489 120.400 0.307 0.000 2.350 120 K HA 0.376 4.697 4.320 0.001 0.000 0.279 120 K C -0.517 176.344 176.600 0.434 0.000 1.027 120 K CA 0.128 56.625 56.287 0.350 0.000 0.969 120 K CB 0.478 33.114 32.500 0.227 0.000 0.954 120 K HN 0.524 nan 8.250 nan 0.000 0.474 121 I N 5.666 126.468 120.570 0.387 0.000 2.598 121 I HA 0.026 4.196 4.170 0.001 0.000 0.284 121 I C -1.871 174.290 176.117 0.073 0.000 1.140 121 I CA -1.935 59.470 61.300 0.176 0.000 1.420 121 I CB 0.301 38.321 38.000 0.033 0.000 1.387 121 I HN 0.318 nan 8.210 nan 0.000 0.553 122 P HA -0.030 nan 4.420 nan 0.000 0.267 122 P C 0.586 177.863 177.300 -0.037 0.000 1.200 122 P CA -0.214 62.886 63.100 0.000 0.000 0.772 122 P CB 0.585 32.274 31.700 -0.019 0.000 0.855 123 K N 2.250 122.636 120.400 -0.024 0.000 2.127 123 K HA -0.167 4.154 4.320 0.001 0.000 0.208 123 K C 1.767 178.330 176.600 -0.062 0.000 1.047 123 K CA 2.068 58.331 56.287 -0.040 0.000 0.927 123 K CB -0.823 31.665 32.500 -0.022 0.000 0.716 123 K HN 0.672 nan 8.250 nan 0.000 0.450 124 G N 0.345 109.113 108.800 -0.053 0.000 2.813 124 G HA2 0.072 4.033 3.960 0.001 0.000 0.209 124 G HA3 0.072 4.033 3.960 0.001 0.000 0.209 124 G C 0.038 174.896 174.900 -0.071 0.000 1.150 124 G CA -0.132 44.936 45.100 -0.054 0.000 0.785 124 G HN 0.056 nan 8.290 nan 0.000 0.535 125 L N 1.550 122.712 121.223 -0.101 0.000 2.322 125 L HA 0.442 4.782 4.340 0.001 0.000 0.279 125 L C 0.832 177.588 176.870 -0.190 0.000 1.036 125 L CA -0.512 54.251 54.840 -0.129 0.000 0.807 125 L CB 1.914 43.880 42.059 -0.156 0.000 1.226 125 L HN 0.107 nan 8.230 nan 0.000 0.433 126 S N 1.193 116.786 115.700 -0.178 0.000 2.645 126 S HA 0.297 4.768 4.470 0.001 0.000 0.266 126 S C 1.194 175.679 174.600 -0.192 0.000 1.258 126 S CA -0.380 57.692 58.200 -0.213 0.000 0.990 126 S CB 0.298 63.428 63.200 -0.116 0.000 0.967 126 S HN 0.360 nan 8.310 nan 0.000 0.556 127 F N 1.173 121.092 119.950 -0.051 0.000 2.120 127 F HA -0.054 4.473 4.527 0.001 0.000 0.300 127 F C 2.443 178.209 175.800 -0.057 0.000 1.095 127 F CA 1.870 59.849 58.000 -0.034 0.000 1.249 127 F CB -1.131 37.865 39.000 -0.007 0.000 0.995 127 F HN 0.623 nan 8.300 nan 0.000 0.480 128 E N -0.173 120.093 120.200 0.110 0.000 2.047 128 E HA -0.210 4.141 4.350 0.001 0.000 0.191 128 E C 2.153 178.687 176.600 -0.110 0.000 0.987 128 E CA 1.357 57.760 56.400 0.005 0.000 0.799 128 E CB -0.443 29.243 29.700 -0.023 0.000 0.752 128 E HN 0.452 nan 8.360 nan 0.000 0.449 129 Q N 0.034 119.704 119.800 -0.216 0.000 2.096 129 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 129 Q C 2.199 178.045 176.000 -0.257 0.000 0.982 129 Q CA 1.552 57.094 55.803 -0.434 0.000 0.850 129 Q CB -0.222 28.280 28.738 -0.393 0.000 0.901 129 Q HN 0.326 nan 8.270 nan 0.000 0.422 130 A N 0.732 123.433 122.820 -0.199 0.000 1.930 130 A HA -0.033 4.288 4.320 0.001 0.000 0.217 130 A C 2.229 179.794 177.584 -0.032 0.000 1.175 130 A CA 1.366 53.230 52.037 -0.290 0.000 0.627 130 A CB -0.656 18.119 19.000 -0.376 0.000 0.815 130 A HN 0.386 nan 8.150 nan 0.000 0.443 131 A N -0.341 122.512 122.820 0.055 0.000 2.067 131 A HA 0.281 4.601 4.320 0.001 0.000 0.219 131 A C 2.248 179.907 177.584 0.126 0.000 1.158 131 A CA 1.534 53.646 52.037 0.124 0.000 0.661 131 A CB -0.648 18.424 19.000 0.120 0.000 0.801 131 A HN 0.976 nan 8.150 nan 0.000 0.452 132 A N -0.902 121.967 122.820 0.081 0.000 2.167 132 A HA 0.256 4.577 4.320 0.001 0.000 0.214 132 A C 1.927 179.603 177.584 0.153 0.000 1.151 132 A CA 0.897 52.999 52.037 0.108 0.000 0.735 132 A CB -0.306 18.735 19.000 0.070 0.000 0.802 132 A HN 0.463 nan 8.150 nan 0.000 0.467 133 L N -1.175 120.156 121.223 0.181 0.000 2.316 133 L HA 0.051 4.391 4.340 0.001 0.000 0.207 133 L C -0.755 176.264 176.870 0.248 0.000 1.070 133 L CA 0.355 55.319 54.840 0.208 0.000 0.820 133 L CB -0.691 41.499 42.059 0.219 0.000 0.992 133 L HN 0.148 nan 8.230 nan 0.000 0.466 134 P HA -0.188 nan 4.420 nan 0.000 0.215 134 P C 1.458 178.977 177.300 0.364 0.000 1.157 134 P CA 1.812 65.217 63.100 0.508 0.000 0.868 134 P CB 0.043 31.961 31.700 0.363 0.000 0.788 135 A N -0.400 122.557 122.820 0.228 0.000 1.930 135 A HA -0.043 4.277 4.320 0.001 0.000 0.217 135 A C 2.451 180.112 177.584 0.127 0.000 1.175 135 A CA 1.940 54.081 52.037 0.174 0.000 0.627 135 A CB -1.850 17.233 19.000 0.138 0.000 0.815 135 A HN 0.270 nan 8.150 nan 0.000 0.443 136 G N 0.325 109.186 108.800 0.101 0.000 2.459 136 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 136 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 136 G C 1.534 176.443 174.900 0.015 0.000 1.183 136 G CA 1.163 46.289 45.100 0.044 0.000 0.776 136 G HN 0.459 nan 8.290 nan 0.000 0.552 137 I N 0.963 121.523 120.570 -0.015 0.000 2.151 137 I HA -0.219 3.951 4.170 0.001 0.000 0.243 137 I C 3.070 179.138 176.117 -0.082 0.000 1.080 137 I CA 1.434 62.636 61.300 -0.162 0.000 1.339 137 I CB -0.273 37.430 38.000 -0.495 0.000 1.039 137 I HN 0.127 nan 8.210 nan 0.000 0.409 138 S N 0.008 115.764 115.700 0.094 0.000 2.368 138 S HA -0.157 4.314 4.470 0.001 0.000 0.224 138 S C 2.031 176.698 174.600 0.111 0.000 1.029 138 S CA 1.923 60.227 58.200 0.174 0.000 0.988 138 S CB -0.358 62.983 63.200 0.235 0.000 0.838 138 S HN 0.469 nan 8.310 nan 0.000 0.462 139 T N 2.384 116.991 114.554 0.088 0.000 2.777 139 T HA 0.023 4.374 4.350 0.001 0.000 0.266 139 T C 2.173 176.901 174.700 0.047 0.000 1.040 139 T CA 1.129 63.273 62.100 0.073 0.000 1.141 139 T CB -0.495 68.410 68.868 0.063 0.000 0.868 139 T HN 0.441 nan 8.240 nan 0.000 0.444 140 A N 1.517 124.350 122.820 0.021 0.000 1.908 140 A HA 0.073 4.393 4.320 0.001 0.000 0.218 140 A C 2.625 180.222 177.584 0.021 0.000 1.181 140 A CA 1.934 53.971 52.037 -0.001 0.000 0.627 140 A CB -1.404 17.580 19.000 -0.028 0.000 0.818 140 A HN 0.509 nan 8.150 nan 0.000 0.445 141 G N -0.276 108.555 108.800 0.051 0.000 2.418 141 G HA2 -0.149 3.811 3.960 0.001 0.000 0.217 141 G HA3 -0.149 3.811 3.960 0.001 0.000 0.217 141 G C 1.551 176.620 174.900 0.281 0.000 1.158 141 G CA 1.004 46.204 45.100 0.168 0.000 0.771 141 G HN 0.434 nan 8.290 nan 0.000 0.545 142 L N 0.608 121.954 121.223 0.204 0.000 2.083 142 L HA -0.059 4.282 4.340 0.001 0.000 0.209 142 L C 3.388 180.240 176.870 -0.029 0.000 1.083 142 L CA 0.983 55.867 54.840 0.072 0.000 0.752 142 L CB -0.384 41.712 42.059 0.063 0.000 0.899 142 L HN 0.319 nan 8.230 nan 0.000 0.433 143 A N -0.233 122.580 122.820 -0.012 0.000 1.898 143 A HA -0.195 4.126 4.320 0.001 0.000 0.216 143 A C 2.313 179.831 177.584 -0.109 0.000 1.181 143 A CA 1.484 53.483 52.037 -0.064 0.000 0.620 143 A CB -0.411 18.558 19.000 -0.051 0.000 0.819 143 A HN 0.298 nan 8.150 nan 0.000 0.442 144 M N -0.757 118.797 119.600 -0.077 0.000 2.117 144 M HA -0.169 4.311 4.480 0.001 0.000 0.262 144 M C 2.303 178.529 176.300 -0.123 0.000 1.065 144 M CA 2.015 57.246 55.300 -0.116 0.000 1.114 144 M CB -0.332 32.232 32.600 -0.060 0.000 1.361 144 M HN 0.471 nan 8.290 nan 0.000 0.408 145 K N 0.571 120.910 120.400 -0.101 0.000 2.044 145 K HA -0.215 4.106 4.320 0.001 0.000 0.210 145 K C 1.791 178.267 176.600 -0.207 0.000 1.049 145 K CA 1.478 57.628 56.287 -0.229 0.000 0.927 145 K CB -0.059 32.076 32.500 -0.607 0.000 0.713 145 K HN 0.130 nan 8.250 nan 0.000 0.443 146 L N 0.902 122.005 121.223 -0.200 0.000 2.093 146 L HA -0.131 4.209 4.340 0.001 0.000 0.208 146 L C 2.093 178.800 176.870 -0.271 0.000 1.085 146 L CA 1.125 55.855 54.840 -0.183 0.000 0.755 146 L CB -0.682 41.278 42.059 -0.166 0.000 0.904 146 L HN 0.231 nan 8.230 nan 0.000 0.435 147 L N -0.008 121.027 121.223 -0.314 0.000 2.362 147 L HA 0.098 4.438 4.340 0.001 0.000 0.219 147 L C 1.532 178.337 176.870 -0.108 0.000 1.134 147 L CA 1.262 55.889 54.840 -0.355 0.000 0.807 147 L CB -1.441 40.444 42.059 -0.291 0.000 0.927 147 L HN 0.514 nan 8.230 nan 0.000 0.447 148 G N -0.298 108.452 108.800 -0.085 0.000 2.182 148 G HA2 -0.256 3.704 3.960 0.001 0.000 0.248 148 G HA3 -0.256 3.704 3.960 0.001 0.000 0.248 148 G C 0.095 174.955 174.900 -0.067 0.000 1.042 148 G CA 0.212 45.311 45.100 -0.002 0.000 0.775 148 G HN 0.295 nan 8.290 nan 0.000 0.501 149 L N 1.132 122.244 121.223 -0.186 0.000 2.307 149 L HA 0.515 4.855 4.340 0.001 0.000 0.284 149 L C -1.599 175.241 176.870 -0.050 0.000 1.023 149 L CA -2.383 52.308 54.840 -0.248 0.000 0.810 149 L CB 1.782 43.475 42.059 -0.611 0.000 1.231 149 L HN -0.040 nan 8.230 nan 0.000 0.423 150 P HA 0.149 nan 4.420 nan 0.000 0.271 150 P C -0.403 176.958 177.300 0.101 0.000 1.216 150 P CA -0.350 62.811 63.100 0.101 0.000 0.776 150 P CB 0.791 32.565 31.700 0.123 0.000 0.881 151 L N 3.837 125.113 121.223 0.088 0.000 2.483 151 L HA 0.117 4.458 4.340 0.001 0.000 0.275 151 L C -1.646 175.246 176.870 0.037 0.000 1.220 151 L CA -1.561 53.309 54.840 0.051 0.000 0.833 151 L CB -0.788 41.283 42.059 0.020 0.000 1.102 151 L HN 0.271 nan 8.230 nan 0.000 0.490 152 P HA -0.004 nan 4.420 nan 0.000 0.270 152 P C -0.572 176.718 177.300 -0.016 0.000 1.223 152 P CA -0.236 62.866 63.100 0.003 0.000 0.785 152 P CB 0.621 32.313 31.700 -0.014 0.000 0.923 153 S N 2.109 117.798 115.700 -0.018 0.000 2.523 153 S HA 0.242 4.713 4.470 0.001 0.000 0.275 153 S C -1.278 173.301 174.600 -0.036 0.000 1.281 153 S CA -1.354 56.830 58.200 -0.027 0.000 1.050 153 S CB -0.144 63.041 63.200 -0.026 0.000 0.937 153 S HN 0.304 nan 8.310 nan 0.000 0.492 154 P HA 0.014 nan 4.420 nan 0.000 0.233 154 P C 1.329 178.606 177.300 -0.038 0.000 1.167 154 P CA 0.334 63.407 63.100 -0.045 0.000 0.770 154 P CB 0.100 31.769 31.700 -0.053 0.000 0.837 155 S N 1.021 116.700 115.700 -0.034 0.000 2.406 155 S HA -0.016 4.454 4.470 0.001 0.000 0.211 155 S C 1.736 176.318 174.600 -0.030 0.000 1.045 155 S CA 1.666 59.848 58.200 -0.030 0.000 1.058 155 S CB -0.760 62.423 63.200 -0.028 0.000 1.044 155 S HN 0.177 nan 8.310 nan 0.000 0.413 156 A N -0.911 121.891 122.820 -0.030 0.000 2.545 156 A HA 0.438 4.759 4.320 0.001 0.000 0.263 156 A C 0.547 178.113 177.584 -0.031 0.000 1.202 156 A CA 0.999 53.018 52.037 -0.030 0.000 0.959 156 A CB -0.129 18.851 19.000 -0.033 0.000 1.124 156 A HN 0.701 nan 8.150 nan 0.000 0.543 157 D N -0.503 119.879 120.400 -0.029 0.000 3.077 157 D HA -0.207 4.434 4.640 0.001 0.000 0.217 157 D C 0.118 176.400 176.300 -0.030 0.000 1.162 157 D CA 2.085 56.069 54.000 -0.028 0.000 0.943 157 D CB -1.314 39.471 40.800 -0.025 0.000 1.122 157 D HN 1.095 nan 8.370 nan 0.000 0.413 158 Q N -4.476 115.304 119.800 -0.034 0.000 2.998 158 Q HA 0.125 4.465 4.340 0.001 0.000 0.223 158 Q C -2.978 172.995 176.000 -0.046 0.000 0.978 158 Q CA -1.159 54.622 55.803 -0.036 0.000 0.920 158 Q CB -0.799 27.920 28.738 -0.031 0.000 2.162 158 Q HN 0.016 nan 8.270 nan 0.000 0.593 159 P HA 0.223 nan 4.420 nan 0.000 0.266 159 P C -2.382 174.861 177.300 -0.095 0.000 1.193 159 P CA -0.374 62.690 63.100 -0.060 0.000 0.770 159 P CB -0.372 31.299 31.700 -0.048 0.000 0.836 160 P HA 0.001 nan 4.420 nan 0.000 0.267 160 P C -0.145 176.986 177.300 -0.282 0.000 1.201 160 P CA 0.178 63.144 63.100 -0.223 0.000 0.775 160 P CB 0.235 31.758 31.700 -0.294 0.000 0.854 161 T N 1.277 115.650 114.554 -0.302 0.000 2.875 161 T HA 0.385 4.736 4.350 0.001 0.000 0.284 161 T C -0.738 173.712 174.700 -0.416 0.000 0.995 161 T CA -0.414 61.538 62.100 -0.247 0.000 1.060 161 T CB 0.108 68.893 68.868 -0.138 0.000 0.967 161 T HN 0.322 nan 8.240 nan 0.000 0.476 162 H N 1.998 120.998 119.070 -0.115 0.000 2.569 162 H HA 0.466 5.023 4.556 0.001 0.000 0.357 162 H C 1.467 176.756 175.328 -0.065 0.000 1.153 162 H CA -0.455 55.533 56.048 -0.099 0.000 1.193 162 H CB 1.781 31.463 29.762 -0.133 0.000 1.602 162 H HN 0.693 nan 8.280 nan 0.000 0.523 163 S N 1.344 117.093 115.700 0.082 0.000 2.433 163 S HA -0.264 4.207 4.470 0.001 0.000 0.276 163 S C 0.592 175.210 174.600 0.031 0.000 1.122 163 S CA 1.783 60.011 58.200 0.047 0.000 1.277 163 S CB -0.100 63.136 63.200 0.059 0.000 1.198 163 S HN 0.503 nan 8.310 nan 0.000 0.440 164 K N 0.042 120.461 120.400 0.031 0.000 2.433 164 K HA 0.435 4.756 4.320 0.001 0.000 0.252 164 K C -3.060 173.507 176.600 -0.056 0.000 1.015 164 K CA -2.249 54.034 56.287 -0.006 0.000 0.860 164 K CB 1.292 33.792 32.500 0.001 0.000 1.359 164 K HN -0.040 nan 8.250 nan 0.000 0.452 165 P HA 0.023 nan 4.420 nan 0.000 0.265 165 P C -1.006 176.050 177.300 -0.407 0.000 1.193 165 P CA -0.203 62.701 63.100 -0.326 0.000 0.765 165 P CB 0.395 31.796 31.700 -0.498 0.000 0.823 166 V N 5.140 124.836 119.914 -0.364 0.000 2.313 166 V HA 0.213 4.334 4.120 0.001 0.000 0.278 166 V C -0.317 175.740 176.094 -0.063 0.000 1.017 166 V CA -0.566 61.645 62.300 -0.149 0.000 0.823 166 V CB -0.383 31.387 31.823 -0.088 0.000 1.010 166 V HN 0.382 nan 8.190 nan 0.000 0.443 167 Y N 3.192 123.623 120.300 0.219 0.000 2.304 167 Y HA 0.557 5.108 4.550 0.001 0.000 0.327 167 Y C 0.352 176.403 175.900 0.250 0.000 1.209 167 Y CA -0.587 57.647 58.100 0.223 0.000 1.299 167 Y CB 1.416 40.011 38.460 0.225 0.000 1.249 167 Y HN 0.348 nan 8.280 nan 0.000 0.519 168 V N 4.670 124.803 119.914 0.365 0.000 2.483 168 V HA 0.231 4.351 4.120 0.001 0.000 0.297 168 V C -0.744 175.482 176.094 0.221 0.000 1.027 168 V CA -0.964 61.487 62.300 0.251 0.000 0.855 168 V CB 1.619 33.484 31.823 0.070 0.000 0.995 168 V HN 0.536 nan 8.190 nan 0.000 0.424 169 L N 6.669 128.025 121.223 0.223 0.000 2.367 169 L HA 0.533 4.874 4.340 0.001 0.000 0.275 169 L C -0.275 176.695 176.870 0.168 0.000 1.129 169 L CA 0.576 55.539 54.840 0.205 0.000 0.839 169 L CB 1.272 43.480 42.059 0.248 0.000 1.133 169 L HN 0.463 nan 8.230 nan 0.000 0.453 170 V N 6.512 126.509 119.914 0.138 0.000 2.325 170 V HA 0.191 4.311 4.120 0.001 0.000 0.280 170 V C -0.768 175.384 176.094 0.097 0.000 1.016 170 V CA -0.581 61.777 62.300 0.098 0.000 0.818 170 V CB 0.590 32.440 31.823 0.046 0.000 1.019 170 V HN 0.654 nan 8.190 nan 0.000 0.434 171 Y N 3.631 123.941 120.300 0.017 0.000 2.436 171 Y HA 0.521 5.072 4.550 0.001 0.000 0.343 171 Y C 1.023 176.879 175.900 -0.074 0.000 1.008 171 Y CA 1.084 59.163 58.100 -0.036 0.000 1.241 171 Y CB 0.882 39.332 38.460 -0.016 0.000 1.153 171 Y HN 0.901 nan 8.280 nan 0.000 0.521 172 G N 3.806 112.404 108.800 -0.336 0.000 2.600 172 G HA2 -0.198 3.763 3.960 0.001 0.000 0.251 172 G HA3 -0.198 3.763 3.960 0.001 0.000 0.251 172 G C 0.770 175.610 174.900 -0.099 0.000 1.142 172 G CA 0.004 44.980 45.100 -0.208 0.000 0.994 172 G HN 1.201 nan 8.290 nan 0.000 0.511 173 G N -0.122 108.623 108.800 -0.091 0.000 2.848 173 G HA2 0.279 4.239 3.960 0.001 0.000 0.208 173 G HA3 0.279 4.239 3.960 0.001 0.000 0.208 173 G C 1.639 176.539 174.900 0.000 0.000 1.152 173 G CA 1.511 46.591 45.100 -0.033 0.000 0.789 173 G HN 1.688 nan 8.290 nan 0.000 0.531 174 S N 0.015 115.716 115.700 0.001 0.000 2.556 174 S HA 0.087 4.557 4.470 0.001 0.000 0.216 174 S C 1.230 175.893 174.600 0.105 0.000 0.970 174 S CA 0.477 58.711 58.200 0.057 0.000 0.912 174 S CB -0.353 62.851 63.200 0.007 0.000 0.790 174 S HN 0.335 nan 8.310 nan 0.000 0.504 175 T N -0.427 114.127 114.554 -0.000 0.000 2.903 175 T HA 0.593 4.944 4.350 0.001 0.000 0.314 175 T C 1.569 176.100 174.700 -0.281 0.000 1.078 175 T CA -0.078 61.975 62.100 -0.078 0.000 1.114 175 T CB 0.975 69.800 68.868 -0.070 0.000 0.987 175 T HN 0.327 nan 8.240 nan 0.000 0.548 176 A N 2.662 125.149 122.820 -0.556 0.000 1.927 176 A HA -0.129 4.191 4.320 0.001 0.000 0.220 176 A C 2.529 179.916 177.584 -0.328 0.000 1.185 176 A CA 2.454 53.995 52.037 -0.826 0.000 0.639 176 A CB -1.829 16.903 19.000 -0.447 0.000 0.820 176 A HN 0.954 nan 8.150 nan 0.000 0.451 177 T N 0.102 114.555 114.554 -0.168 0.000 2.708 177 T HA 0.016 4.367 4.350 0.001 0.000 0.266 177 T C 2.235 176.900 174.700 -0.059 0.000 1.037 177 T CA 1.636 63.690 62.100 -0.076 0.000 1.146 177 T CB -0.494 68.352 68.868 -0.037 0.000 0.865 177 T HN 0.639 nan 8.240 nan 0.000 0.435 178 A N 1.918 124.703 122.820 -0.058 0.000 1.902 178 A HA -0.133 4.187 4.320 0.001 0.000 0.217 178 A C 2.649 180.229 177.584 -0.007 0.000 1.181 178 A CA 2.288 54.310 52.037 -0.026 0.000 0.623 178 A CB -1.332 17.657 19.000 -0.018 0.000 0.818 178 A HN 0.639 nan 8.150 nan 0.000 0.443 179 T N -2.652 111.908 114.554 0.009 0.000 2.833 179 T HA -0.092 4.258 4.350 0.001 0.000 0.269 179 T C 1.662 176.383 174.700 0.034 0.000 1.054 179 T CA 1.576 63.715 62.100 0.065 0.000 1.135 179 T CB -0.655 68.346 68.868 0.221 0.000 0.869 179 T HN 0.071 nan 8.240 nan 0.000 0.466 180 V N 1.829 121.750 119.914 0.012 0.000 2.407 180 V HA -0.110 4.011 4.120 0.001 0.000 0.245 180 V C 3.050 179.133 176.094 -0.019 0.000 1.041 180 V CA 2.082 64.378 62.300 -0.006 0.000 1.040 180 V CB -1.162 30.653 31.823 -0.012 0.000 0.671 180 V HN 0.563 nan 8.190 nan 0.000 0.455 181 T N 0.032 114.575 114.554 -0.019 0.000 2.746 181 T HA -0.198 4.153 4.350 0.001 0.000 0.267 181 T C 1.895 176.589 174.700 -0.011 0.000 1.039 181 T CA 1.711 63.798 62.100 -0.021 0.000 1.142 181 T CB -0.283 68.570 68.868 -0.024 0.000 0.866 181 T HN 0.296 nan 8.240 nan 0.000 0.444 182 M N 0.841 120.441 119.600 -0.001 0.000 2.175 182 M HA -0.108 4.372 4.480 0.001 0.000 0.264 182 M C 2.545 178.853 176.300 0.013 0.000 1.063 182 M CA 1.465 56.772 55.300 0.011 0.000 1.119 182 M CB -0.457 32.151 32.600 0.013 0.000 1.377 182 M HN 0.314 nan 8.290 nan 0.000 0.415 183 Q N -0.079 119.722 119.800 0.001 0.000 2.050 183 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 183 Q C 2.046 178.045 176.000 -0.002 0.000 0.980 183 Q CA 1.426 57.226 55.803 -0.005 0.000 0.840 183 Q CB -0.188 28.539 28.738 -0.018 0.000 0.898 183 Q HN 0.549 nan 8.270 nan 0.000 0.424 184 M N 0.228 119.823 119.600 -0.009 0.000 2.132 184 M HA -0.158 4.322 4.480 0.001 0.000 0.263 184 M C 2.112 178.431 176.300 0.031 0.000 1.065 184 M CA 1.281 56.577 55.300 -0.007 0.000 1.122 184 M CB -0.154 32.430 32.600 -0.028 0.000 1.365 184 M HN 0.227 nan 8.290 nan 0.000 0.411 185 L N -0.634 120.613 121.223 0.039 0.000 2.012 185 L HA -0.246 4.095 4.340 0.001 0.000 0.210 185 L C 2.751 179.712 176.870 0.152 0.000 1.073 185 L CA 1.178 56.078 54.840 0.101 0.000 0.748 185 L CB -0.673 41.420 42.059 0.057 0.000 0.891 185 L HN 0.263 nan 8.230 nan 0.000 0.431 186 R N 0.155 120.704 120.500 0.082 0.000 2.081 186 R HA -0.121 4.220 4.340 0.001 0.000 0.235 186 R C 2.220 178.539 176.300 0.032 0.000 1.131 186 R CA 1.320 57.452 56.100 0.055 0.000 0.960 186 R CB -0.810 29.509 30.300 0.031 0.000 0.856 186 R HN 0.387 nan 8.270 nan 0.000 0.436 187 L N 0.342 121.581 121.223 0.026 0.000 2.265 187 L HA -0.095 4.245 4.340 0.001 0.000 0.215 187 L C 1.912 178.791 176.870 0.015 0.000 1.117 187 L CA 0.942 55.786 54.840 0.008 0.000 0.782 187 L CB -0.165 41.892 42.059 -0.004 0.000 0.914 187 L HN 0.039 nan 8.230 nan 0.000 0.441 188 S N -0.801 114.937 115.700 0.063 0.000 2.593 188 S HA 0.185 4.656 4.470 0.001 0.000 0.217 188 S C 1.414 175.978 174.600 -0.059 0.000 0.966 188 S CA 0.669 58.923 58.200 0.090 0.000 0.914 188 S CB 0.474 63.838 63.200 0.273 0.000 0.776 188 S HN 0.647 nan 8.310 nan 0.000 0.523 189 G N 0.379 109.130 108.800 -0.081 0.000 2.175 189 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 189 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 189 G C -0.095 174.630 174.900 -0.293 0.000 0.982 189 G CA -0.251 44.758 45.100 -0.152 0.000 0.641 189 G HN 0.505 nan 8.290 nan 0.000 0.527 190 Y N -0.529 119.774 120.300 0.006 0.000 2.316 190 Y HA 0.674 5.225 4.550 0.001 0.000 0.324 190 Y C 0.724 176.607 175.900 -0.028 0.000 1.267 190 Y CA -1.010 57.043 58.100 -0.078 0.000 1.311 190 Y CB 0.791 39.178 38.460 -0.123 0.000 1.267 190 Y HN 0.013 nan 8.280 nan 0.000 0.516 191 I N 3.853 124.503 120.570 0.134 0.000 2.371 191 I HA 0.325 4.495 4.170 0.001 0.000 0.282 191 I C -2.596 173.679 176.117 0.264 0.000 1.031 191 I CA -2.797 58.599 61.300 0.160 0.000 1.180 191 I CB 0.786 38.860 38.000 0.122 0.000 1.336 191 I HN 0.288 nan 8.210 nan 0.000 0.467 192 P HA 0.330 nan 4.420 nan 0.000 0.276 192 P C -0.631 176.756 177.300 0.144 0.000 1.230 192 P CA -0.223 62.969 63.100 0.154 0.000 0.776 192 P CB 0.516 32.267 31.700 0.084 0.000 0.888 193 I N -0.317 120.333 120.570 0.133 0.000 2.433 193 I HA 0.878 5.049 4.170 0.001 0.000 0.292 193 I C -0.709 175.445 176.117 0.060 0.000 1.001 193 I CA -1.266 60.063 61.300 0.047 0.000 1.119 193 I CB 2.360 40.354 38.000 -0.011 0.000 1.289 193 I HN 0.204 nan 8.210 nan 0.000 0.438 194 A N 3.889 126.709 122.820 -0.000 0.000 2.384 194 A HA 0.902 5.222 4.320 0.001 0.000 0.312 194 A C -0.198 177.389 177.584 0.004 0.000 1.113 194 A CA -0.566 51.469 52.037 -0.004 0.000 0.779 194 A CB 1.754 20.728 19.000 -0.044 0.000 1.307 194 A HN 0.858 nan 8.150 nan 0.000 0.436 195 T N -1.658 112.854 114.554 -0.069 0.000 2.841 195 T HA 0.716 5.066 4.350 0.001 0.000 0.283 195 T C -0.157 174.465 174.700 -0.130 0.000 1.000 195 T CA -0.059 61.969 62.100 -0.120 0.000 0.977 195 T CB 0.304 68.926 68.868 -0.410 0.000 0.979 195 T HN 2.241 nan 8.240 nan 0.000 0.446 196 C N 0.191 119.551 119.300 0.100 0.000 3.253 196 C HA 0.784 5.244 4.460 0.001 0.000 0.361 196 C C -0.292 174.855 174.990 0.262 0.000 1.498 196 C CA -0.961 58.147 59.018 0.150 0.000 1.163 196 C CB 0.779 28.552 27.740 0.055 0.000 1.687 196 C HN 0.928 nan 8.230 nan 0.000 0.430 197 S N 1.945 117.707 115.700 0.104 0.000 2.586 197 S HA 0.457 4.928 4.470 0.001 0.000 0.274 197 S C -1.812 172.518 174.600 -0.450 0.000 1.281 197 S CA -0.332 57.821 58.200 -0.078 0.000 1.035 197 S CB 1.386 64.604 63.200 0.030 0.000 0.962 197 S HN 0.720 nan 8.310 nan 0.000 0.512 198 P HA -0.204 nan 4.420 nan 0.000 0.217 198 P C 1.069 177.832 177.300 -0.895 0.000 1.151 198 P CA 1.446 63.583 63.100 -1.605 0.000 0.849 198 P CB -0.107 31.105 31.700 -0.813 0.000 0.787 199 H N -2.600 116.210 119.070 -0.433 0.000 2.521 199 H HA 0.073 4.630 4.556 0.001 0.000 0.286 199 H C 1.153 176.400 175.328 -0.135 0.000 1.034 199 H CA 1.040 56.953 56.048 -0.225 0.000 1.278 199 H CB -0.896 28.780 29.762 -0.143 0.000 1.386 199 H HN 0.049 nan 8.280 nan 0.000 0.567 200 N N -0.083 118.234 118.700 -0.638 0.000 2.230 200 N HA 0.005 4.745 4.740 0.001 0.000 0.202 200 N C 0.363 175.867 175.510 -0.010 0.000 1.119 200 N CA -0.060 52.794 53.050 -0.328 0.000 0.851 200 N CB -0.055 38.224 38.487 -0.348 0.000 0.990 200 N HN 0.237 nan 8.380 nan 0.000 0.497 201 F N 1.926 121.788 119.950 -0.146 0.000 2.091 201 F HA -0.160 4.367 4.527 0.001 0.000 0.299 201 F C 1.986 177.728 175.800 -0.098 0.000 1.103 201 F CA 0.922 58.852 58.000 -0.116 0.000 1.228 201 F CB -0.701 38.237 39.000 -0.103 0.000 0.984 201 F HN 0.037 nan 8.300 nan 0.000 0.477 202 D N -0.149 120.325 120.400 0.122 0.000 2.144 202 D HA -0.135 4.505 4.640 0.001 0.000 0.200 202 D C 2.640 178.945 176.300 0.008 0.000 0.978 202 D CA 0.462 54.489 54.000 0.044 0.000 0.833 202 D CB -0.537 40.279 40.800 0.027 0.000 0.961 202 D HN 0.167 nan 8.370 nan 0.000 0.470 203 L N 0.663 121.884 121.223 -0.003 0.000 2.012 203 L HA -0.215 4.126 4.340 0.001 0.000 0.210 203 L C 2.205 179.070 176.870 -0.009 0.000 1.073 203 L CA 1.618 56.444 54.840 -0.023 0.000 0.748 203 L CB -0.397 41.636 42.059 -0.044 0.000 0.891 203 L HN -0.024 nan 8.230 nan 0.000 0.431 204 A N -0.073 122.751 122.820 0.006 0.000 1.883 204 A HA -0.261 4.060 4.320 0.001 0.000 0.217 204 A C 2.246 179.813 177.584 -0.029 0.000 1.186 204 A CA 1.935 53.968 52.037 -0.006 0.000 0.624 204 A CB -0.435 18.559 19.000 -0.011 0.000 0.822 204 A HN 0.424 nan 8.150 nan 0.000 0.444 205 K N 0.213 120.588 120.400 -0.041 0.000 2.097 205 K HA -0.127 4.194 4.320 0.001 0.000 0.206 205 K C 2.367 178.948 176.600 -0.031 0.000 1.049 205 K CA 1.570 57.827 56.287 -0.050 0.000 0.933 205 K CB -0.224 32.239 32.500 -0.061 0.000 0.717 205 K HN 0.667 nan 8.250 nan 0.000 0.442 206 S N 0.631 116.316 115.700 -0.026 0.000 2.447 206 S HA -0.056 4.414 4.470 0.001 0.000 0.233 206 S C 1.615 176.199 174.600 -0.027 0.000 1.006 206 S CA 0.655 58.838 58.200 -0.028 0.000 0.957 206 S CB 0.028 63.208 63.200 -0.034 0.000 0.773 206 S HN 0.138 nan 8.310 nan 0.000 0.507 207 R N 0.578 121.066 120.500 -0.020 0.000 2.393 207 R HA 0.348 4.688 4.340 0.001 0.000 0.244 207 R C 1.457 177.754 176.300 -0.006 0.000 0.920 207 R CA 0.600 56.692 56.100 -0.012 0.000 1.076 207 R CB -0.010 30.292 30.300 0.005 0.000 1.119 207 R HN 0.640 nan 8.270 nan 0.000 0.524 208 G N -0.238 108.558 108.800 -0.007 0.000 2.260 208 G HA2 -0.207 3.753 3.960 0.001 0.000 0.179 208 G HA3 -0.207 3.753 3.960 0.001 0.000 0.179 208 G C 0.206 175.113 174.900 0.011 0.000 1.002 208 G CA -0.185 44.918 45.100 0.004 0.000 0.677 208 G HN 0.442 nan 8.290 nan 0.000 0.486 209 A N 0.527 123.341 122.820 -0.009 0.000 2.492 209 A HA 0.598 4.918 4.320 0.001 0.000 0.254 209 A C 1.168 178.732 177.584 -0.032 0.000 1.091 209 A CA 1.384 53.407 52.037 -0.023 0.000 0.768 209 A CB 0.536 19.493 19.000 -0.071 0.000 1.028 209 A HN 0.595 nan 8.150 nan 0.000 0.498 210 E N 1.427 121.633 120.200 0.011 0.000 2.072 210 E HA -0.049 4.301 4.350 0.001 0.000 0.190 210 E C 0.434 176.994 176.600 -0.067 0.000 0.982 210 E CA 1.685 58.108 56.400 0.038 0.000 0.803 210 E CB 0.171 29.984 29.700 0.188 0.000 0.755 210 E HN 0.722 nan 8.360 nan 0.000 0.453 211 E N -1.083 118.993 120.200 -0.207 0.000 2.383 211 E HA 0.488 4.838 4.350 0.001 0.000 0.275 211 E C -1.978 174.231 176.600 -0.652 0.000 0.918 211 E CA -0.937 55.168 56.400 -0.492 0.000 0.764 211 E CB 2.053 31.350 29.700 -0.672 0.000 1.252 211 E HN -0.033 nan 8.360 nan 0.000 0.449 212 V N 4.219 123.572 119.914 -0.935 0.000 2.789 212 V HA 0.757 4.877 4.120 0.001 0.000 0.311 212 V C -1.592 173.719 176.094 -1.306 0.000 1.073 212 V CA -0.473 61.294 62.300 -0.889 0.000 0.921 212 V CB 1.000 32.436 31.823 -0.646 0.000 1.009 212 V HN 0.627 nan 8.190 nan 0.000 0.426 213 F N 3.038 122.716 119.950 -0.454 0.000 2.563 213 F HA 0.487 5.015 4.527 0.001 0.000 0.316 213 F C -0.009 175.807 175.800 0.026 0.000 1.076 213 F CA -0.833 57.009 58.000 -0.264 0.000 0.921 213 F CB 1.498 40.415 39.000 -0.139 0.000 1.209 213 F HN 0.477 nan 8.300 nan 0.000 0.462 214 D N 1.441 122.094 120.400 0.422 0.000 2.371 214 D HA -0.034 4.606 4.640 0.001 0.000 0.256 214 D C 0.747 177.075 176.300 0.047 0.000 1.193 214 D CA 0.007 54.163 54.000 0.260 0.000 0.881 214 D CB 0.554 41.452 40.800 0.163 0.000 1.143 214 D HN 0.556 nan 8.370 nan 0.000 0.473 215 Y N 3.282 123.541 120.300 -0.068 0.000 2.497 215 Y HA -0.001 4.550 4.550 0.001 0.000 0.292 215 Y C 1.664 177.518 175.900 -0.076 0.000 1.137 215 Y CA 0.700 58.664 58.100 -0.227 0.000 1.285 215 Y CB -0.262 37.931 38.460 -0.444 0.000 0.991 215 Y HN 0.278 nan 8.280 nan 0.000 0.556 216 R N 1.313 121.489 120.500 -0.540 0.000 2.276 216 R HA 0.243 4.584 4.340 0.001 0.000 0.203 216 R C 0.967 177.219 176.300 -0.080 0.000 1.017 216 R CA 0.374 56.292 56.100 -0.304 0.000 1.010 216 R CB -0.166 29.895 30.300 -0.399 0.000 0.900 216 R HN 0.346 nan 8.270 nan 0.000 0.469 217 A N 3.492 126.295 122.820 -0.028 0.000 2.520 217 A HA 0.152 4.472 4.320 0.001 0.000 0.245 217 A C -1.964 175.658 177.584 0.063 0.000 1.072 217 A CA -1.148 50.909 52.037 0.033 0.000 0.761 217 A CB -0.216 18.828 19.000 0.074 0.000 1.004 217 A HN 0.020 nan 8.150 nan 0.000 0.499 218 P HA 0.060 nan 4.420 nan 0.000 0.267 218 P C -0.459 176.876 177.300 0.059 0.000 1.205 218 P CA 0.010 63.142 63.100 0.054 0.000 0.765 218 P CB 0.295 32.016 31.700 0.036 0.000 0.828 219 N N 0.264 119.006 118.700 0.069 0.000 2.725 219 N HA -0.188 4.552 4.740 0.001 0.000 0.249 219 N C 0.817 176.353 175.510 0.044 0.000 1.103 219 N CA 0.439 53.516 53.050 0.045 0.000 0.707 219 N CB -1.747 36.750 38.487 0.017 0.000 1.043 219 N HN 0.362 nan 8.380 nan 0.000 0.553 220 L N 0.056 121.354 121.223 0.124 0.000 2.079 220 L HA -0.080 4.260 4.340 0.001 0.000 0.210 220 L C 2.229 179.135 176.870 0.060 0.000 1.081 220 L CA 2.530 57.446 54.840 0.128 0.000 0.752 220 L CB -0.683 41.543 42.059 0.279 0.000 0.896 220 L HN 0.379 nan 8.230 nan 0.000 0.433 221 A N -1.108 121.686 122.820 -0.042 0.000 1.940 221 A HA -0.302 4.018 4.320 0.001 0.000 0.219 221 A C 2.252 179.702 177.584 -0.223 0.000 1.176 221 A CA 1.825 53.604 52.037 -0.430 0.000 0.631 221 A CB -0.671 17.950 19.000 -0.632 0.000 0.814 221 A HN 0.588 nan 8.150 nan 0.000 0.446 222 Q N -0.216 119.507 119.800 -0.128 0.000 2.050 222 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 222 Q C 2.023 177.971 176.000 -0.086 0.000 0.980 222 Q CA 2.647 58.397 55.803 -0.088 0.000 0.840 222 Q CB -1.033 27.674 28.738 -0.052 0.000 0.898 222 Q HN 0.583 nan 8.270 nan 0.000 0.424 223 T N 1.362 115.855 114.554 -0.103 0.000 2.653 223 T HA -0.170 4.181 4.350 0.001 0.000 0.268 223 T C 1.625 176.214 174.700 -0.184 0.000 1.035 223 T CA 1.642 63.657 62.100 -0.142 0.000 1.154 223 T CB -0.267 68.463 68.868 -0.230 0.000 0.862 223 T HN 0.218 nan 8.240 nan 0.000 0.441 224 I N 1.242 121.660 120.570 -0.255 0.000 2.252 224 I HA -0.071 4.100 4.170 0.001 0.000 0.245 224 I C 2.523 178.596 176.117 -0.073 0.000 1.102 224 I CA 1.273 62.450 61.300 -0.204 0.000 1.385 224 I CB -1.197 36.717 38.000 -0.143 0.000 1.064 224 I HN 0.244 nan 8.210 nan 0.000 0.414 225 R N 0.270 120.719 120.500 -0.085 0.000 2.083 225 R HA -0.152 4.188 4.340 0.001 0.000 0.237 225 R C 2.308 178.602 176.300 -0.010 0.000 1.137 225 R CA 2.067 58.139 56.100 -0.046 0.000 0.951 225 R CB -0.697 29.566 30.300 -0.063 0.000 0.851 225 R HN 0.355 nan 8.270 nan 0.000 0.434 226 T N 0.263 114.812 114.554 -0.009 0.000 2.708 226 T HA -0.216 4.135 4.350 0.001 0.000 0.266 226 T C 1.508 176.228 174.700 0.034 0.000 1.037 226 T CA 1.441 63.547 62.100 0.011 0.000 1.146 226 T CB -0.423 68.452 68.868 0.011 0.000 0.865 226 T HN 0.332 nan 8.240 nan 0.000 0.435 227 Y N 2.143 122.391 120.300 -0.087 0.000 2.224 227 Y HA -0.176 4.375 4.550 0.001 0.000 0.289 227 Y C 2.433 178.229 175.900 -0.173 0.000 1.146 227 Y CA 1.571 59.606 58.100 -0.110 0.000 1.182 227 Y CB -0.155 38.231 38.460 -0.122 0.000 0.983 227 Y HN 0.279 nan 8.280 nan 0.000 0.524 228 T N -2.693 111.888 114.554 0.045 0.000 3.206 228 T HA 0.155 4.505 4.350 0.001 0.000 0.253 228 T C 0.380 175.151 174.700 0.118 0.000 1.042 228 T CA -0.000 62.129 62.100 0.049 0.000 0.931 228 T CB -0.340 68.576 68.868 0.080 0.000 1.029 228 T HN 0.315 nan 8.240 nan 0.000 0.564 229 K N 1.333 121.768 120.400 0.060 0.000 3.069 229 K HA -0.232 4.088 4.320 0.001 0.000 0.267 229 K C -0.047 176.578 176.600 0.041 0.000 1.082 229 K CA 0.606 56.922 56.287 0.049 0.000 0.782 229 K CB -2.425 30.116 32.500 0.069 0.000 1.230 229 K HN 0.652 nan 8.250 nan 0.000 0.488 230 N N -0.345 118.373 118.700 0.030 0.000 2.693 230 N HA -0.226 4.515 4.740 0.001 0.000 0.249 230 N C -0.161 175.362 175.510 0.022 0.000 1.119 230 N CA 1.199 54.257 53.050 0.014 0.000 0.717 230 N CB -0.806 37.681 38.487 0.000 0.000 1.071 230 N HN 0.604 nan 8.380 nan 0.000 0.555 231 N N 0.064 118.794 118.700 0.051 0.000 2.517 231 N HA 0.117 4.858 4.740 0.001 0.000 0.285 231 N C -0.873 174.681 175.510 0.072 0.000 1.528 231 N CA -0.404 52.675 53.050 0.049 0.000 0.892 231 N CB 0.301 38.820 38.487 0.053 0.000 1.356 231 N HN 0.117 nan 8.380 nan 0.000 0.495 232 L N 1.955 123.225 121.223 0.079 0.000 2.433 232 L HA 0.212 4.553 4.340 0.001 0.000 0.275 232 L C 1.017 177.897 176.870 0.017 0.000 1.128 232 L CA 0.456 55.359 54.840 0.105 0.000 0.875 232 L CB 0.354 42.480 42.059 0.111 0.000 1.171 232 L HN 0.099 nan 8.230 nan 0.000 0.463 233 R N 4.159 124.611 120.500 -0.080 0.000 2.397 233 R HA 0.196 4.537 4.340 0.001 0.000 0.241 233 R C -0.871 175.153 176.300 -0.460 0.000 0.914 233 R CA 0.020 55.922 56.100 -0.329 0.000 1.071 233 R CB 0.338 30.316 30.300 -0.538 0.000 1.116 233 R HN 0.539 nan 8.270 nan 0.000 0.524 234 Y N 0.201 120.565 120.300 0.108 0.000 2.346 234 Y HA 0.557 5.108 4.550 0.001 0.000 0.332 234 Y C -0.379 175.580 175.900 0.097 0.000 0.985 234 Y CA -1.140 57.006 58.100 0.076 0.000 1.112 234 Y CB 2.168 40.624 38.460 -0.006 0.000 1.170 234 Y HN -0.102 nan 8.280 nan 0.000 0.447 235 A N 3.868 126.835 122.820 0.245 0.000 2.357 235 A HA 0.677 4.998 4.320 0.001 0.000 0.295 235 A C -1.970 175.653 177.584 0.064 0.000 1.121 235 A CA -0.590 51.568 52.037 0.201 0.000 0.742 235 A CB 0.990 20.162 19.000 0.287 0.000 1.181 235 A HN 0.648 nan 8.150 nan 0.000 0.454 236 L N 2.530 123.777 121.223 0.040 0.000 2.276 236 L HA 0.548 4.888 4.340 0.001 0.000 0.286 236 L C -0.812 176.044 176.870 -0.023 0.000 1.024 236 L CA -0.171 54.637 54.840 -0.053 0.000 0.826 236 L CB 1.253 43.291 42.059 -0.035 0.000 1.211 236 L HN 0.618 nan 8.230 nan 0.000 0.422 237 D N 4.039 124.355 120.400 -0.140 0.000 2.396 237 D HA 0.185 4.825 4.640 0.001 0.000 0.225 237 D C 0.103 176.392 176.300 -0.018 0.000 1.121 237 D CA -0.225 53.747 54.000 -0.046 0.000 0.853 237 D CB 0.953 41.661 40.800 -0.152 0.000 1.043 237 D HN 0.699 nan 8.370 nan 0.000 0.500 238 C N 4.484 123.814 119.300 0.050 0.000 2.754 238 C HA 0.232 4.692 4.460 0.001 0.000 0.276 238 C C 1.932 176.939 174.990 0.028 0.000 1.264 238 C CA -0.459 58.572 59.018 0.022 0.000 1.700 238 C CB -0.839 26.904 27.740 0.004 0.000 1.885 238 C HN 0.645 nan 8.230 nan 0.000 0.607 239 I N 0.558 121.167 120.570 0.066 0.000 3.136 239 I HA 0.043 4.213 4.170 0.001 0.000 0.262 239 I C 1.762 177.886 176.117 0.011 0.000 1.132 239 I CA 1.919 63.247 61.300 0.046 0.000 1.450 239 I CB -1.468 36.608 38.000 0.127 0.000 1.315 239 I HN 0.391 nan 8.210 nan 0.000 0.460 240 T N 1.800 116.353 114.554 -0.002 0.000 4.308 240 T HA -0.141 4.210 4.350 0.001 0.000 0.338 240 T C -0.192 174.498 174.700 -0.017 0.000 0.756 240 T CA 0.824 62.921 62.100 -0.005 0.000 1.963 240 T CB -2.693 66.184 68.868 0.014 0.000 1.887 240 T HN 0.547 nan 8.240 nan 0.000 0.916 241 N N -1.314 117.355 118.700 -0.052 0.000 3.091 241 N HA 0.716 5.457 4.740 0.001 0.000 0.329 241 N C 1.162 176.623 175.510 -0.082 0.000 1.430 241 N CA -0.526 52.497 53.050 -0.045 0.000 0.755 241 N CB 0.587 39.056 38.487 -0.029 0.000 1.626 241 N HN 0.092 nan 8.380 nan 0.000 0.614 242 V N 0.188 120.068 119.914 -0.057 0.000 2.324 242 V HA -0.241 3.879 4.120 0.001 0.000 0.250 242 V C 1.822 177.850 176.094 -0.110 0.000 1.060 242 V CA 2.244 64.501 62.300 -0.072 0.000 1.042 242 V CB -1.005 30.801 31.823 -0.029 0.000 0.650 242 V HN 0.653 nan 8.190 nan 0.000 0.450 243 E N 0.705 120.855 120.200 -0.084 0.000 2.107 243 E HA -0.124 4.226 4.350 0.001 0.000 0.191 243 E C 2.396 178.872 176.600 -0.207 0.000 0.982 243 E CA 1.370 57.725 56.400 -0.074 0.000 0.809 243 E CB -0.412 29.298 29.700 0.017 0.000 0.756 243 E HN 0.776 nan 8.360 nan 0.000 0.459 244 S N -0.422 115.068 115.700 -0.349 0.000 2.387 244 S HA -0.108 4.362 4.470 0.001 0.000 0.226 244 S C 2.049 176.320 174.600 -0.548 0.000 1.026 244 S CA 1.351 59.082 58.200 -0.781 0.000 0.972 244 S CB -0.650 62.143 63.200 -0.679 0.000 0.814 244 S HN 0.139 nan 8.310 nan 0.000 0.477 245 T N 2.355 116.634 114.554 -0.457 0.000 2.746 245 T HA -0.071 4.280 4.350 0.001 0.000 0.267 245 T C 1.991 176.195 174.700 -0.828 0.000 1.039 245 T CA 1.934 63.557 62.100 -0.794 0.000 1.142 245 T CB -1.053 67.323 68.868 -0.820 0.000 0.866 245 T HN 0.558 nan 8.240 nan 0.000 0.444 246 T N 1.806 116.098 114.554 -0.435 0.000 2.684 246 T HA -0.088 4.263 4.350 0.001 0.000 0.267 246 T C 1.544 176.152 174.700 -0.155 0.000 1.036 246 T CA 1.208 63.172 62.100 -0.228 0.000 1.148 246 T CB -0.567 68.243 68.868 -0.097 0.000 0.863 246 T HN 0.367 nan 8.240 nan 0.000 0.436 247 F N 1.176 120.967 119.950 -0.265 0.000 2.102 247 F HA -0.172 4.355 4.527 0.001 0.000 0.298 247 F C 2.523 178.250 175.800 -0.121 0.000 1.105 247 F CA 0.954 58.859 58.000 -0.158 0.000 1.239 247 F CB -0.608 38.296 39.000 -0.160 0.000 0.991 247 F HN 0.169 nan 8.300 nan 0.000 0.474 248 C N 0.327 119.607 119.300 -0.034 0.000 2.432 248 C HA -0.176 4.285 4.460 0.001 0.000 0.277 248 C C 2.745 177.760 174.990 0.042 0.000 1.249 248 C CA 0.982 60.026 59.018 0.045 0.000 1.725 248 C CB -1.659 26.182 27.740 0.169 0.000 2.028 248 C HN 0.534 nan 8.230 nan 0.000 0.477 249 F N 1.296 121.116 119.950 -0.217 0.000 2.154 249 F HA -0.252 4.275 4.527 0.001 0.000 0.301 249 F C 2.612 178.302 175.800 -0.184 0.000 1.087 249 F CA 0.921 58.795 58.000 -0.210 0.000 1.274 249 F CB -0.406 38.444 39.000 -0.250 0.000 1.009 249 F HN 0.240 nan 8.300 nan 0.000 0.485 250 A N -0.122 122.669 122.820 -0.049 0.000 1.968 250 A HA 0.012 4.333 4.320 0.001 0.000 0.217 250 A C 2.241 179.696 177.584 -0.214 0.000 1.169 250 A CA 1.346 53.290 52.037 -0.155 0.000 0.638 250 A CB -0.800 18.062 19.000 -0.230 0.000 0.812 250 A HN 0.314 nan 8.150 nan 0.000 0.446 251 A N -0.371 122.278 122.820 -0.284 0.000 1.970 251 A HA 0.272 4.593 4.320 0.001 0.000 0.216 251 A C 1.037 178.576 177.584 -0.075 0.000 1.170 251 A CA 0.024 51.915 52.037 -0.243 0.000 0.645 251 A CB -0.388 18.447 19.000 -0.275 0.000 0.816 251 A HN 0.446 nan 8.150 nan 0.000 0.447 252 I N 1.001 121.562 120.570 -0.015 0.000 2.815 252 I HA 0.100 4.270 4.170 0.001 0.000 0.291 252 I C 1.421 177.528 176.117 -0.016 0.000 1.209 252 I CA -0.088 61.223 61.300 0.019 0.000 1.431 252 I CB 0.470 38.505 38.000 0.059 0.000 1.351 252 I HN 0.299 nan 8.210 nan 0.000 0.585 253 G N 4.683 113.477 108.800 -0.010 0.000 2.667 253 G HA2 0.052 4.013 3.960 0.001 0.000 0.250 253 G HA3 0.052 4.013 3.960 0.001 0.000 0.250 253 G C 1.001 175.882 174.900 -0.032 0.000 1.212 253 G CA -0.549 44.541 45.100 -0.016 0.000 0.874 253 G HN 0.881 nan 8.290 nan 0.000 0.561 254 R N -0.700 119.783 120.500 -0.029 0.000 2.237 254 R HA 0.139 4.479 4.340 0.001 0.000 0.219 254 R C 1.795 178.072 176.300 -0.038 0.000 1.080 254 R CA 1.331 57.410 56.100 -0.035 0.000 0.995 254 R CB -0.069 30.215 30.300 -0.028 0.000 0.875 254 R HN 0.339 nan 8.270 nan 0.000 0.462 255 A N 0.829 123.628 122.820 -0.035 0.000 2.308 255 A HA 0.455 4.775 4.320 0.001 0.000 0.217 255 A C 0.862 178.415 177.584 -0.052 0.000 1.216 255 A CA 0.332 52.346 52.037 -0.038 0.000 0.864 255 A CB 0.054 19.037 19.000 -0.030 0.000 0.902 255 A HN 0.651 nan 8.150 nan 0.000 0.499 256 G N -2.697 106.067 108.800 -0.059 0.000 2.498 256 G HA2 0.490 4.451 3.960 0.001 0.000 0.651 256 G HA3 0.490 4.451 3.960 0.001 0.000 0.651 256 G C -0.021 174.837 174.900 -0.070 0.000 1.284 256 G CA -0.443 44.614 45.100 -0.071 0.000 0.950 256 G HN 1.982 nan 8.290 nan 0.000 0.511 257 G N -1.912 106.850 108.800 -0.064 0.000 2.349 257 G HA2 0.677 4.638 3.960 0.001 0.000 0.294 257 G HA3 0.677 4.638 3.960 0.001 0.000 0.294 257 G C -1.531 173.396 174.900 0.046 0.000 1.380 257 G CA 0.187 45.258 45.100 -0.048 0.000 0.811 257 G HN 1.456 nan 8.290 nan 0.000 0.519 258 H N -0.898 118.175 119.070 0.005 0.000 2.547 258 H HA 0.590 5.146 4.556 0.001 0.000 0.342 258 H C -1.621 173.837 175.328 0.217 0.000 1.048 258 H CA -0.811 55.303 56.048 0.111 0.000 1.204 258 H CB 1.789 31.615 29.762 0.107 0.000 1.493 258 H HN 0.575 nan 8.280 nan 0.000 0.511 259 Y N 5.784 126.353 120.300 0.449 0.000 2.331 259 Y HA 0.444 4.994 4.550 0.001 0.000 0.338 259 Y C -1.591 174.471 175.900 0.270 0.000 0.976 259 Y CA -0.694 57.581 58.100 0.293 0.000 1.137 259 Y CB 1.103 39.765 38.460 0.337 0.000 1.172 259 Y HN 0.413 nan 8.280 nan 0.000 0.478 260 V N 6.463 126.149 119.914 -0.381 0.000 2.588 260 V HA 0.658 4.779 4.120 0.001 0.000 0.304 260 V C -1.148 174.644 176.094 -0.504 0.000 1.042 260 V CA -0.177 61.940 62.300 -0.306 0.000 0.877 260 V CB 1.790 33.495 31.823 -0.197 0.000 0.996 260 V HN 0.853 nan 8.190 nan 0.000 0.425 261 S N 4.672 120.219 115.700 -0.255 0.000 2.664 261 S HA 0.616 5.086 4.470 0.001 0.000 0.304 261 S C 0.453 175.111 174.600 0.098 0.000 1.099 261 S CA -0.792 57.324 58.200 -0.139 0.000 1.003 261 S CB 1.809 65.045 63.200 0.060 0.000 1.092 261 S HN 0.768 nan 8.310 nan 0.000 0.525 262 L N 2.151 123.419 121.223 0.075 0.000 2.592 262 L HA 0.371 4.712 4.340 0.001 0.000 0.227 262 L C 0.474 177.433 176.870 0.147 0.000 1.127 262 L CA 0.092 55.003 54.840 0.118 0.000 0.884 262 L CB -0.287 41.808 42.059 0.061 0.000 1.065 262 L HN 0.479 nan 8.230 nan 0.000 0.457 263 N N -1.056 117.704 118.700 0.099 0.000 2.571 263 N HA 0.425 5.166 4.740 0.001 0.000 0.273 263 N C -2.716 172.544 175.510 -0.417 0.000 1.340 263 N CA -1.363 51.628 53.050 -0.098 0.000 0.789 263 N CB 2.244 40.676 38.487 -0.093 0.000 1.514 263 N HN -0.349 nan 8.380 nan 0.000 0.499 264 P HA 0.216 nan 4.420 nan 0.000 0.270 264 P C -1.059 175.959 177.300 -0.471 0.000 1.223 264 P CA 0.218 62.430 63.100 -1.480 0.000 0.785 264 P CB 0.177 31.047 31.700 -1.384 0.000 0.923 265 F N -0.830 118.930 119.950 -0.316 0.000 2.574 265 F HA 0.780 5.308 4.527 0.001 0.000 0.313 265 F C -2.643 173.127 175.800 -0.049 0.000 1.130 265 F CA -2.312 55.620 58.000 -0.113 0.000 0.936 265 F CB -0.290 38.704 39.000 -0.011 0.000 1.219 265 F HN 0.140 nan 8.300 nan 0.000 0.445 273 K N 0.709 121.012 120.400 -0.161 0.000 2.288 273 K HA 0.494 4.815 4.320 0.001 0.000 0.234 273 K C 0.252 176.758 176.600 -0.158 0.000 1.037 273 K CA -0.599 55.600 56.287 -0.147 0.000 0.914 273 K CB 0.709 33.151 32.500 -0.097 0.000 1.197 273 K HN 0.877 nan 8.250 nan 0.000 0.471 274 M N -1.377 118.145 119.600 -0.131 0.000 2.976 274 M HA -0.188 4.292 4.480 0.001 0.000 0.209 274 M C -0.805 175.418 176.300 -0.128 0.000 0.579 274 M CA 0.340 55.572 55.300 -0.112 0.000 0.783 274 M CB -1.746 30.799 32.600 -0.091 0.000 2.807 274 M HN 0.082 nan 8.290 nan 0.000 0.362 275 V N 0.993 120.805 119.914 -0.171 0.000 2.409 275 V HA 0.484 4.604 4.120 0.001 0.000 0.291 275 V C 0.753 176.783 176.094 -0.106 0.000 1.020 275 V CA -0.166 62.043 62.300 -0.150 0.000 0.848 275 V CB 1.862 33.524 31.823 -0.268 0.000 0.990 275 V HN 0.372 nan 8.190 nan 0.000 0.430 276 T N 1.230 115.719 114.554 -0.108 0.000 2.913 276 T HA 0.701 5.051 4.350 0.001 0.000 0.287 276 T C 0.050 174.789 174.700 0.065 0.000 1.008 276 T CA -0.393 61.622 62.100 -0.141 0.000 1.067 276 T CB 1.581 70.200 68.868 -0.416 0.000 0.996 276 T HN 0.863 nan 8.240 nan 0.000 0.513 277 T N -0.847 113.838 114.554 0.218 0.000 2.916 277 T HA 0.675 5.025 4.350 0.001 0.000 0.305 277 T C -1.782 173.205 174.700 0.479 0.000 1.119 277 T CA -0.867 61.564 62.100 0.551 0.000 1.008 277 T CB 2.199 71.562 68.868 0.825 0.000 1.129 277 T HN 0.696 nan 8.240 nan 0.000 0.480 278 D N 0.910 121.620 120.400 0.517 0.000 2.599 278 D HA 0.452 5.092 4.640 0.001 0.000 0.252 278 D C -1.071 175.439 176.300 0.351 0.000 1.232 278 D CA -0.418 53.744 54.000 0.271 0.000 0.819 278 D CB 2.209 43.107 40.800 0.163 0.000 1.401 278 D HN 0.791 nan 8.370 nan 0.000 0.429 279 W N -0.459 120.915 121.300 0.123 0.000 3.127 279 W HA 0.417 5.078 4.660 0.001 0.000 0.330 279 W C -0.637 175.894 176.519 0.020 0.000 1.187 279 W CA -1.025 56.367 57.345 0.079 0.000 1.198 279 W CB 0.228 29.758 29.460 0.116 0.000 1.408 279 W HN 0.279 nan 8.180 nan 0.000 0.529 280 T N 0.781 115.495 114.554 0.267 0.000 2.779 280 T HA 0.368 4.719 4.350 0.001 0.000 0.296 280 T C -0.643 174.219 174.700 0.269 0.000 0.938 280 T CA -0.464 61.718 62.100 0.138 0.000 1.119 280 T CB 1.200 70.144 68.868 0.127 0.000 0.891 280 T HN 0.410 nan 8.240 nan 0.000 0.526 281 L N 4.995 126.272 121.223 0.089 0.000 2.259 281 L HA 0.582 4.923 4.340 0.001 0.000 0.288 281 L C 1.261 178.266 176.870 0.224 0.000 1.051 281 L CA 0.150 55.129 54.840 0.232 0.000 0.824 281 L CB 0.303 42.402 42.059 0.067 0.000 1.206 281 L HN 0.875 nan 8.230 nan 0.000 0.429 282 G N 5.321 114.299 108.800 0.297 0.000 2.529 282 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 282 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 282 G C -0.902 174.143 174.900 0.243 0.000 1.177 282 G CA 1.057 46.308 45.100 0.252 0.000 0.773 282 G HN 0.674 nan 8.290 nan 0.000 0.573 283 P HA 0.024 nan 4.420 nan 0.000 0.225 283 P C 1.785 179.252 177.300 0.278 0.000 1.148 283 P CA 1.124 64.449 63.100 0.374 0.000 0.779 283 P CB -0.148 31.679 31.700 0.212 0.000 0.780 284 T N -0.471 114.181 114.554 0.164 0.000 2.822 284 T HA -0.184 4.166 4.350 0.001 0.000 0.270 284 T C 1.546 176.293 174.700 0.078 0.000 1.064 284 T CA 0.914 63.072 62.100 0.098 0.000 1.131 284 T CB -0.768 68.128 68.868 0.048 0.000 0.858 284 T HN 0.047 nan 8.240 nan 0.000 0.483 285 I N 0.267 120.839 120.570 0.003 0.000 2.614 285 I HA 0.010 4.180 4.170 0.001 0.000 0.258 285 I C 1.138 177.105 176.117 -0.249 0.000 1.189 285 I CA 1.126 62.353 61.300 -0.121 0.000 1.462 285 I CB -0.278 37.567 38.000 -0.260 0.000 1.092 285 I HN 0.238 nan 8.210 nan 0.000 0.442 286 F N 0.388 120.382 119.950 0.074 0.000 2.743 286 F HA 0.286 4.813 4.527 0.001 0.000 0.297 286 F C 2.018 177.842 175.800 0.040 0.000 1.131 286 F CA 0.575 58.599 58.000 0.040 0.000 1.426 286 F CB -0.387 38.626 39.000 0.022 0.000 1.116 286 F HN 0.138 nan 8.300 nan 0.000 0.583 287 G N 0.680 109.587 108.800 0.177 0.000 2.148 287 G HA2 -0.281 3.679 3.960 0.001 0.000 0.254 287 G HA3 -0.281 3.679 3.960 0.001 0.000 0.254 287 G C 0.082 175.047 174.900 0.108 0.000 0.981 287 G CA -0.026 45.147 45.100 0.120 0.000 0.670 287 G HN 0.392 nan 8.290 nan 0.000 0.528 288 E N -0.405 119.884 120.200 0.148 0.000 2.280 288 E HA 0.580 4.930 4.350 0.001 0.000 0.264 288 E C 1.231 177.866 176.600 0.058 0.000 1.064 288 E CA -0.072 56.380 56.400 0.087 0.000 0.900 288 E CB 1.020 30.770 29.700 0.085 0.000 1.123 288 E HN 0.293 nan 8.360 nan 0.000 0.418 289 G N -0.008 108.793 108.800 0.002 0.000 3.134 289 G HA2 0.395 4.356 3.960 0.001 0.000 0.158 289 G HA3 0.395 4.356 3.960 0.001 0.000 0.158 289 G C -0.752 174.099 174.900 -0.082 0.000 1.334 289 G CA -0.243 44.850 45.100 -0.011 0.000 1.001 289 G HN 0.389 nan 8.290 nan 0.000 0.600 290 S N -2.421 113.211 115.700 -0.114 0.000 2.546 290 S HA 0.521 4.991 4.470 0.001 0.000 0.274 290 S C 0.425 174.880 174.600 -0.242 0.000 1.121 290 S CA 0.194 58.206 58.200 -0.313 0.000 0.887 290 S CB 1.629 64.752 63.200 -0.129 0.000 1.094 290 S HN 0.548 nan 8.310 nan 0.000 0.474 291 T N 1.282 115.574 114.554 -0.436 0.000 3.014 291 T HA 0.196 4.547 4.350 0.001 0.000 0.250 291 T C 0.571 175.253 174.700 -0.029 0.000 1.060 291 T CA -0.331 61.648 62.100 -0.201 0.000 1.040 291 T CB -0.185 68.567 68.868 -0.194 0.000 0.971 291 T HN 0.601 nan 8.240 nan 0.000 0.497 292 W N 3.406 124.777 121.300 0.118 0.000 2.345 292 W HA 0.145 4.805 4.660 0.001 0.000 0.346 292 W C -1.850 174.776 176.519 0.178 0.000 1.243 292 W CA -1.904 55.523 57.345 0.136 0.000 1.327 292 W CB -0.435 29.098 29.460 0.122 0.000 1.187 292 W HN 0.111 nan 8.180 nan 0.000 0.588 293 P HA 0.223 nan 4.420 nan 0.000 0.322 293 P C 0.470 177.968 177.300 0.330 0.000 1.414 293 P CA 1.211 64.473 63.100 0.270 0.000 0.876 293 P CB -0.069 31.737 31.700 0.177 0.000 2.176 294 A N 0.105 123.076 122.820 0.252 0.000 5.476 294 A HA -0.204 4.117 4.320 0.001 0.000 0.327 294 A C -1.213 176.516 177.584 0.242 0.000 1.778 294 A CA 2.397 54.585 52.037 0.250 0.000 0.721 294 A CB -3.295 15.896 19.000 0.318 0.000 1.388 294 A HN 0.524 nan 8.150 nan 0.000 0.397 295 P HA 0.285 nan 4.420 nan 0.000 0.255 295 P C 0.763 178.226 177.300 0.272 0.000 1.248 295 P CA 1.076 64.297 63.100 0.201 0.000 0.807 295 P CB -0.083 31.707 31.700 0.150 0.000 1.150 296 Y N 1.076 121.623 120.300 0.412 0.000 2.153 296 Y HA 0.164 4.715 4.550 0.001 0.000 0.289 296 Y C 2.034 178.122 175.900 0.313 0.000 1.119 296 Y CA 0.905 59.296 58.100 0.484 0.000 1.116 296 Y CB -1.342 37.493 38.460 0.626 0.000 1.004 296 Y HN -0.115 nan 8.280 nan 0.000 0.501 297 G N 1.630 110.677 108.800 0.412 0.000 2.138 297 G HA2 0.215 4.176 3.960 0.001 0.000 0.244 297 G HA3 0.215 4.176 3.960 0.001 0.000 0.244 297 G C -0.173 174.805 174.900 0.130 0.000 1.166 297 G CA -0.090 45.137 45.100 0.212 0.000 0.902 297 G HN 0.421 nan 8.290 nan 0.000 0.460 298 R N 2.065 122.608 120.500 0.072 0.000 2.680 298 R HA 0.569 4.910 4.340 0.001 0.000 0.269 298 R C -3.170 173.136 176.300 0.010 0.000 1.026 298 R CA -1.718 54.401 56.100 0.032 0.000 0.889 298 R CB 1.096 31.403 30.300 0.012 0.000 1.241 298 R HN 0.281 nan 8.270 nan 0.000 0.463 299 P HA 0.155 nan 4.420 nan 0.000 0.270 299 P C -0.133 177.167 177.300 0.001 0.000 1.223 299 P CA -0.078 63.022 63.100 -0.001 0.000 0.785 299 P CB 0.648 32.348 31.700 0.001 0.000 0.923 300 G N 0.166 108.968 108.800 0.004 0.000 2.580 300 G HA2 0.518 4.479 3.960 0.001 0.000 0.278 300 G HA3 0.518 4.479 3.960 0.001 0.000 0.278 300 G C -0.742 174.169 174.900 0.019 0.000 1.212 300 G CA -0.248 44.862 45.100 0.017 0.000 0.939 300 G HN 0.656 nan 8.290 nan 0.000 0.513 301 S N -1.351 114.367 115.700 0.030 0.000 2.537 301 S HA 0.315 4.785 4.470 0.001 0.000 0.270 301 S C 0.356 174.979 174.600 0.039 0.000 1.142 301 S CA -0.373 57.843 58.200 0.027 0.000 0.870 301 S CB 2.103 65.313 63.200 0.016 0.000 1.112 301 S HN 0.541 nan 8.310 nan 0.000 0.466 302 E N 1.746 121.968 120.200 0.035 0.000 2.150 302 E HA -0.139 4.212 4.350 0.001 0.000 0.193 302 E C 1.839 178.470 176.600 0.052 0.000 0.985 302 E CA 2.038 58.463 56.400 0.042 0.000 0.814 302 E CB -0.126 29.594 29.700 0.033 0.000 0.752 302 E HN 0.743 nan 8.360 nan 0.000 0.466 303 E N 0.819 121.047 120.200 0.046 0.000 2.077 303 E HA -0.248 4.102 4.350 0.001 0.000 0.193 303 E C 1.820 178.475 176.600 0.091 0.000 0.989 303 E CA 1.429 57.864 56.400 0.057 0.000 0.800 303 E CB -0.522 29.198 29.700 0.034 0.000 0.746 303 E HN 0.459 nan 8.360 nan 0.000 0.452 304 E N 0.745 120.989 120.200 0.073 0.000 2.077 304 E HA -0.130 4.221 4.350 0.001 0.000 0.193 304 E C 2.344 179.029 176.600 0.142 0.000 0.989 304 E CA 0.782 57.242 56.400 0.101 0.000 0.800 304 E CB -0.122 29.612 29.700 0.057 0.000 0.746 304 E HN 0.171 nan 8.360 nan 0.000 0.452 305 R N 0.782 121.345 120.500 0.105 0.000 2.083 305 R HA -0.226 4.114 4.340 0.001 0.000 0.237 305 R C 2.359 178.710 176.300 0.084 0.000 1.137 305 R CA 1.772 57.929 56.100 0.095 0.000 0.951 305 R CB -0.071 30.277 30.300 0.081 0.000 0.851 305 R HN 0.050 nan 8.270 nan 0.000 0.434 306 Q N -0.064 119.789 119.800 0.087 0.000 2.119 306 Q HA -0.149 4.192 4.340 0.001 0.000 0.201 306 Q C 1.748 177.794 176.000 0.076 0.000 0.972 306 Q CA 1.671 57.514 55.803 0.066 0.000 0.847 306 Q CB -0.509 28.267 28.738 0.063 0.000 0.903 306 Q HN 0.392 nan 8.270 nan 0.000 0.433 307 F N -0.236 119.718 119.950 0.007 0.000 2.091 307 F HA -0.151 4.376 4.527 0.001 0.000 0.299 307 F C 1.866 177.678 175.800 0.019 0.000 1.103 307 F CA 2.124 60.127 58.000 0.006 0.000 1.228 307 F CB -0.643 38.356 39.000 -0.002 0.000 0.984 307 F HN 0.194 nan 8.300 nan 0.000 0.477 308 G N -0.598 108.200 108.800 -0.002 0.000 2.440 308 G HA2 -0.331 3.629 3.960 0.001 0.000 0.218 308 G HA3 -0.331 3.629 3.960 0.001 0.000 0.218 308 G C 1.512 176.374 174.900 -0.063 0.000 1.154 308 G CA 0.881 45.947 45.100 -0.057 0.000 0.767 308 G HN 0.514 nan 8.290 nan 0.000 0.552 309 E N 0.325 120.488 120.200 -0.062 0.000 2.051 309 E HA -0.164 4.186 4.350 0.001 0.000 0.192 309 E C 1.920 178.469 176.600 -0.086 0.000 0.991 309 E CA 1.336 57.698 56.400 -0.063 0.000 0.799 309 E CB -0.055 29.613 29.700 -0.053 0.000 0.748 309 E HN 0.291 nan 8.360 nan 0.000 0.449 310 D N 0.967 121.279 120.400 -0.146 0.000 2.097 310 D HA -0.185 4.456 4.640 0.001 0.000 0.195 310 D C 2.090 178.241 176.300 -0.248 0.000 0.989 310 D CA 0.644 54.539 54.000 -0.176 0.000 0.827 310 D CB -0.480 40.212 40.800 -0.178 0.000 0.966 310 D HN 0.225 nan 8.370 nan 0.000 0.456 311 L N -0.533 120.430 121.223 -0.433 0.000 2.013 311 L HA -0.226 4.115 4.340 0.001 0.000 0.212 311 L C 2.244 178.927 176.870 -0.311 0.000 1.073 311 L CA 1.641 56.217 54.840 -0.441 0.000 0.753 311 L CB -0.299 41.422 42.059 -0.564 0.000 0.890 311 L HN 0.165 nan 8.230 nan 0.000 0.432 312 W N 0.055 121.189 121.300 -0.277 0.000 2.388 312 W HA -0.139 4.521 4.660 0.001 0.000 0.294 312 W C 2.866 179.261 176.519 -0.207 0.000 1.212 312 W CA 1.460 58.666 57.345 -0.231 0.000 1.271 312 W CB -0.276 29.030 29.460 -0.256 0.000 1.126 312 W HN 0.135 nan 8.180 nan 0.000 0.535 313 R N 0.398 120.877 120.500 -0.035 0.000 2.091 313 R HA -0.191 4.149 4.340 0.001 0.000 0.238 313 R C 1.812 178.051 176.300 -0.103 0.000 1.136 313 R CA 1.857 57.911 56.100 -0.078 0.000 0.959 313 R CB -0.524 29.725 30.300 -0.085 0.000 0.856 313 R HN 0.098 nan 8.270 nan 0.000 0.437 314 I N 0.818 121.305 120.570 -0.137 0.000 2.133 314 I HA -0.178 3.993 4.170 0.001 0.000 0.238 314 I C 2.600 178.621 176.117 -0.160 0.000 1.074 314 I CA 1.540 62.757 61.300 -0.137 0.000 1.342 314 I CB -1.573 36.339 38.000 -0.147 0.000 1.053 314 I HN 0.252 nan 8.210 nan 0.000 0.404 315 A N 1.108 123.776 122.820 -0.252 0.000 1.933 315 A HA -0.067 4.253 4.320 0.001 0.000 0.218 315 A C 2.485 179.939 177.584 -0.216 0.000 1.175 315 A CA 1.734 53.594 52.037 -0.296 0.000 0.628 315 A CB -1.323 17.363 19.000 -0.524 0.000 0.814 315 A HN 0.460 nan 8.150 nan 0.000 0.444 316 G N -0.653 108.039 108.800 -0.181 0.000 2.446 316 G HA2 -0.303 3.658 3.960 0.001 0.000 0.217 316 G HA3 -0.303 3.658 3.960 0.001 0.000 0.217 316 G C 1.621 176.518 174.900 -0.005 0.000 1.168 316 G CA 1.397 46.479 45.100 -0.031 0.000 0.771 316 G HN 0.577 nan 8.290 nan 0.000 0.551 317 Q N -0.299 119.475 119.800 -0.043 0.000 2.079 317 Q HA 0.009 4.349 4.340 0.001 0.000 0.200 317 Q C 2.385 178.364 176.000 -0.036 0.000 0.974 317 Q CA 0.861 56.644 55.803 -0.034 0.000 0.840 317 Q CB -0.467 28.243 28.738 -0.047 0.000 0.898 317 Q HN 0.299 nan 8.270 nan 0.000 0.430 318 L N -0.456 120.733 121.223 -0.057 0.000 2.042 318 L HA -0.128 4.212 4.340 0.001 0.000 0.210 318 L C 2.332 179.178 176.870 -0.039 0.000 1.076 318 L CA 1.231 56.038 54.840 -0.054 0.000 0.749 318 L CB -1.184 40.830 42.059 -0.075 0.000 0.893 318 L HN 0.163 nan 8.230 nan 0.000 0.432 319 V N -0.785 119.111 119.914 -0.029 0.000 2.427 319 V HA -0.221 3.900 4.120 0.001 0.000 0.248 319 V C 2.555 178.646 176.094 -0.005 0.000 1.051 319 V CA 1.421 63.716 62.300 -0.010 0.000 1.048 319 V CB -0.371 31.472 31.823 0.033 0.000 0.666 319 V HN 0.401 nan 8.190 nan 0.000 0.456 320 E N 1.795 122.001 120.200 0.009 0.000 2.110 320 E HA -0.236 4.114 4.350 0.001 0.000 0.193 320 E C 1.453 178.048 176.600 -0.009 0.000 0.988 320 E CA 1.757 58.162 56.400 0.007 0.000 0.804 320 E CB -0.281 29.429 29.700 0.016 0.000 0.745 320 E HN 0.836 nan 8.360 nan 0.000 0.458 321 D N -1.882 118.509 120.400 -0.016 0.000 2.340 321 D HA 0.159 4.799 4.640 0.001 0.000 0.217 321 D C 1.126 177.412 176.300 -0.023 0.000 1.081 321 D CA 0.577 54.565 54.000 -0.020 0.000 0.842 321 D CB 0.102 40.889 40.800 -0.022 0.000 0.934 321 D HN 0.259 nan 8.370 nan 0.000 0.511 322 G N 0.740 109.525 108.800 -0.025 0.000 2.148 322 G HA2 -0.389 3.571 3.960 0.001 0.000 0.254 322 G HA3 -0.389 3.571 3.960 0.001 0.000 0.254 322 G C 1.133 176.012 174.900 -0.035 0.000 0.981 322 G CA 0.245 45.328 45.100 -0.029 0.000 0.670 322 G HN 0.427 nan 8.290 nan 0.000 0.528 323 R N -1.351 119.128 120.500 -0.034 0.000 2.280 323 R HA 0.344 4.685 4.340 0.001 0.000 0.195 323 R C 0.360 176.635 176.300 -0.041 0.000 0.935 323 R CA 0.342 56.421 56.100 -0.036 0.000 1.033 323 R CB 0.255 30.535 30.300 -0.034 0.000 0.964 323 R HN 0.356 nan 8.270 nan 0.000 0.489 324 L N 0.990 122.186 121.223 -0.044 0.000 2.406 324 L HA 0.346 4.686 4.340 0.001 0.000 0.272 324 L C -0.768 176.075 176.870 -0.044 0.000 0.980 324 L CA -1.007 53.804 54.840 -0.048 0.000 0.831 324 L CB 1.952 43.975 42.059 -0.061 0.000 1.253 324 L HN -0.180 nan 8.230 nan 0.000 0.406 325 V N 1.243 121.123 119.914 -0.057 0.000 2.864 325 V HA 0.677 4.797 4.120 0.001 0.000 0.314 325 V C -0.317 175.727 176.094 -0.083 0.000 1.073 325 V CA -0.681 61.560 62.300 -0.098 0.000 0.956 325 V CB 1.446 33.159 31.823 -0.183 0.000 1.023 325 V HN 0.982 nan 8.190 nan 0.000 0.435 326 H N 1.054 120.125 119.070 0.002 0.000 2.771 326 H HA 0.376 4.933 4.556 0.001 0.000 0.364 326 H C 0.320 175.694 175.328 0.076 0.000 1.133 326 H CA 0.094 56.165 56.048 0.039 0.000 1.423 326 H CB 0.124 29.898 29.762 0.020 0.000 1.425 326 H HN 0.968 nan 8.280 nan 0.000 0.606 327 H N 2.583 121.724 119.070 0.118 0.000 2.871 327 H HA 0.038 4.594 4.556 0.001 0.000 0.355 327 H C -2.059 173.375 175.328 0.176 0.000 1.092 327 H CA -1.615 54.484 56.048 0.084 0.000 1.420 327 H CB 0.560 30.372 29.762 0.082 0.000 1.400 327 H HN 0.578 nan 8.280 nan 0.000 0.604 328 P HA -0.039 nan 4.420 nan 0.000 0.266 328 P C -0.521 176.786 177.300 0.012 0.000 1.193 328 P CA 0.531 63.576 63.100 -0.090 0.000 0.770 328 P CB 0.506 32.084 31.700 -0.203 0.000 0.836 329 L N 2.760 124.026 121.223 0.071 0.000 2.331 329 L HA 0.582 4.922 4.340 0.001 0.000 0.275 329 L C 0.738 177.627 176.870 0.032 0.000 1.022 329 L CA -0.773 54.099 54.840 0.054 0.000 0.812 329 L CB 1.667 43.730 42.059 0.007 0.000 1.257 329 L HN 0.274 nan 8.230 nan 0.000 0.435 330 R N 1.945 122.466 120.500 0.035 0.000 2.358 330 R HA 0.509 4.849 4.340 0.001 0.000 0.309 330 R C -1.627 174.684 176.300 0.018 0.000 1.026 330 R CA -0.415 55.700 56.100 0.025 0.000 0.909 330 R CB 1.221 31.540 30.300 0.032 0.000 1.153 330 R HN 0.431 nan 8.270 nan 0.000 0.515 331 V N 5.361 125.280 119.914 0.007 0.000 2.407 331 V HA 0.331 4.451 4.120 0.001 0.000 0.278 331 V C -0.136 175.956 176.094 -0.003 0.000 1.037 331 V CA -0.630 61.668 62.300 -0.002 0.000 0.900 331 V CB 1.536 33.352 31.823 -0.011 0.000 0.983 331 V HN 0.471 nan 8.190 nan 0.000 0.459 332 V N 5.269 125.178 119.914 -0.008 0.000 2.483 332 V HA 0.411 4.532 4.120 0.001 0.000 0.295 332 V C -0.195 175.861 176.094 -0.062 0.000 1.035 332 V CA -0.750 61.547 62.300 -0.004 0.000 0.896 332 V CB 1.926 33.773 31.823 0.040 0.000 0.986 332 V HN 0.812 nan 8.190 nan 0.000 0.447 333 Q N 3.030 122.775 119.800 -0.092 0.000 2.278 333 Q HA 0.740 5.081 4.340 0.001 0.000 0.257 333 Q C 0.300 176.087 176.000 -0.355 0.000 0.928 333 Q CA -0.043 55.663 55.803 -0.161 0.000 0.932 333 Q CB 2.010 30.682 28.738 -0.110 0.000 1.221 333 Q HN 1.043 nan 8.270 nan 0.000 0.434 334 G N 0.547 109.092 108.800 -0.425 0.000 2.335 334 G HA2 0.471 4.431 3.960 0.001 0.000 0.291 334 G HA3 0.471 4.431 3.960 0.001 0.000 0.291 334 G C -0.845 173.804 174.900 -0.418 0.000 1.261 334 G CA -0.147 44.514 45.100 -0.731 0.000 0.871 334 G HN 0.662 nan 8.290 nan 0.000 0.491 335 G N -1.522 107.102 108.800 -0.294 0.000 3.008 335 G HA2 0.532 4.493 3.960 0.001 0.000 0.181 335 G HA3 0.532 4.493 3.960 0.001 0.000 0.181 335 G C 0.393 175.221 174.900 -0.119 0.000 1.309 335 G CA -0.295 44.742 45.100 -0.105 0.000 1.009 335 G HN 0.384 nan 8.290 nan 0.000 0.584 336 F N -0.464 119.476 119.950 -0.016 0.000 2.325 336 F HA 0.055 4.583 4.527 0.001 0.000 0.299 336 F C 2.275 178.064 175.800 -0.018 0.000 1.090 336 F CA 1.398 59.374 58.000 -0.040 0.000 1.392 336 F CB 0.174 39.150 39.000 -0.039 0.000 1.053 336 F HN 0.400 nan 8.300 nan 0.000 0.521 337 D N -0.904 119.603 120.400 0.178 0.000 2.178 337 D HA -0.174 4.466 4.640 0.001 0.000 0.202 337 D C 2.068 178.370 176.300 0.004 0.000 0.974 337 D CA 1.226 55.276 54.000 0.085 0.000 0.841 337 D CB -0.170 40.673 40.800 0.072 0.000 0.953 337 D HN 0.338 nan 8.370 nan 0.000 0.478 338 H N -0.438 118.587 119.070 -0.075 0.000 2.423 338 H HA -0.043 4.514 4.556 0.001 0.000 0.297 338 H C 2.157 177.386 175.328 -0.165 0.000 1.075 338 H CA 0.874 56.858 56.048 -0.107 0.000 1.342 338 H CB 0.240 29.934 29.762 -0.114 0.000 1.395 338 H HN 0.306 nan 8.280 nan 0.000 0.530 339 I N 0.891 121.377 120.570 -0.140 0.000 2.252 339 I HA -0.234 3.936 4.170 0.001 0.000 0.245 339 I C 2.692 178.678 176.117 -0.218 0.000 1.102 339 I CA 1.047 62.151 61.300 -0.326 0.000 1.385 339 I CB -0.149 37.458 38.000 -0.655 0.000 1.064 339 I HN 0.100 nan 8.210 nan 0.000 0.414 340 K N 0.985 121.314 120.400 -0.118 0.000 2.057 340 K HA -0.242 4.078 4.320 0.001 0.000 0.207 340 K C 2.138 178.708 176.600 -0.050 0.000 1.049 340 K CA 1.651 57.907 56.287 -0.052 0.000 0.931 340 K CB 0.000 32.496 32.500 -0.006 0.000 0.714 340 K HN 0.359 nan 8.250 nan 0.000 0.440 341 Q N -0.696 119.061 119.800 -0.072 0.000 2.119 341 Q HA -0.058 4.283 4.340 0.001 0.000 0.201 341 Q C 2.157 178.125 176.000 -0.053 0.000 0.972 341 Q CA 1.329 57.087 55.803 -0.074 0.000 0.847 341 Q CB -0.154 28.508 28.738 -0.127 0.000 0.903 341 Q HN 0.502 nan 8.270 nan 0.000 0.433 342 G N 0.886 109.652 108.800 -0.057 0.000 2.440 342 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 342 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 342 G C 1.400 176.293 174.900 -0.010 0.000 1.154 342 G CA 0.849 45.928 45.100 -0.034 0.000 0.767 342 G HN 0.184 nan 8.290 nan 0.000 0.552 343 M N 0.106 119.698 119.600 -0.013 0.000 2.106 343 M HA -0.081 4.399 4.480 0.001 0.000 0.259 343 M C 2.545 178.859 176.300 0.024 0.000 1.068 343 M CA 1.324 56.642 55.300 0.030 0.000 1.100 343 M CB -0.225 32.405 32.600 0.050 0.000 1.351 343 M HN 0.126 nan 8.290 nan 0.000 0.404 344 E N 0.202 120.406 120.200 0.007 0.000 2.072 344 E HA -0.154 4.196 4.350 0.001 0.000 0.191 344 E C 2.011 178.614 176.600 0.006 0.000 0.985 344 E CA 1.124 57.527 56.400 0.005 0.000 0.801 344 E CB -0.395 29.302 29.700 -0.006 0.000 0.750 344 E HN 0.338 nan 8.360 nan 0.000 0.452 345 L N 0.468 121.692 121.223 0.003 0.000 1.989 345 L HA -0.176 4.165 4.340 0.001 0.000 0.211 345 L C 2.484 179.366 176.870 0.019 0.000 1.071 345 L CA 1.219 56.064 54.840 0.008 0.000 0.749 345 L CB -0.785 41.278 42.059 0.005 0.000 0.890 345 L HN -0.054 nan 8.230 nan 0.000 0.431 346 V N -0.524 119.406 119.914 0.027 0.000 2.287 346 V HA -0.331 3.789 4.120 0.001 0.000 0.248 346 V C 2.708 178.820 176.094 0.031 0.000 1.053 346 V CA 2.072 64.395 62.300 0.037 0.000 1.027 346 V CB -0.677 31.178 31.823 0.053 0.000 0.646 346 V HN 0.472 nan 8.190 nan 0.000 0.447 347 R N 0.131 120.647 120.500 0.027 0.000 2.127 347 R HA -0.168 4.173 4.340 0.001 0.000 0.238 347 R C 1.992 178.302 176.300 0.017 0.000 1.134 347 R CA 1.455 57.568 56.100 0.021 0.000 0.975 347 R CB -0.083 30.228 30.300 0.020 0.000 0.865 347 R HN 0.445 nan 8.270 nan 0.000 0.447 348 K N -0.971 119.439 120.400 0.016 0.000 2.458 348 K HA 0.092 4.413 4.320 0.001 0.000 0.194 348 K C 0.620 177.230 176.600 0.018 0.000 1.024 348 K CA 0.510 56.805 56.287 0.014 0.000 1.108 348 K CB 0.573 33.079 32.500 0.010 0.000 0.846 348 K HN 0.415 nan 8.250 nan 0.000 0.518 349 G N 1.913 110.726 108.800 0.022 0.000 2.203 349 G HA2 -0.277 3.684 3.960 0.001 0.000 0.263 349 G HA3 -0.277 3.684 3.960 0.001 0.000 0.263 349 G C 0.348 175.266 174.900 0.031 0.000 1.012 349 G CA 0.352 45.468 45.100 0.028 0.000 0.749 349 G HN 0.369 nan 8.290 nan 0.000 0.512 350 E N -0.646 119.570 120.200 0.027 0.000 2.512 350 E HA 0.146 4.496 4.350 0.001 0.000 0.195 350 E C 1.145 177.764 176.600 0.033 0.000 1.083 350 E CA 0.362 56.776 56.400 0.023 0.000 0.873 350 E CB 0.293 30.002 29.700 0.014 0.000 0.897 350 E HN 0.612 nan 8.360 nan 0.000 0.514 351 L N 0.618 121.870 121.223 0.047 0.000 2.341 351 L HA 0.332 4.673 4.340 0.001 0.000 0.278 351 L C -0.146 176.777 176.870 0.087 0.000 1.005 351 L CA -0.636 54.242 54.840 0.065 0.000 0.818 351 L CB 1.937 44.039 42.059 0.072 0.000 1.259 351 L HN -0.175 nan 8.230 nan 0.000 0.418 352 S N 1.493 117.258 115.700 0.109 0.000 2.672 352 S HA 0.614 5.084 4.470 0.001 0.000 0.291 352 S C 0.477 175.169 174.600 0.154 0.000 1.145 352 S CA 0.303 58.594 58.200 0.152 0.000 1.013 352 S CB 1.449 64.785 63.200 0.228 0.000 1.017 352 S HN 0.991 nan 8.310 nan 0.000 0.487 353 G N 3.212 112.094 108.800 0.136 0.000 2.153 353 G HA2 -0.182 3.778 3.960 0.001 0.000 0.252 353 G HA3 -0.182 3.778 3.960 0.001 0.000 0.252 353 G C -0.220 174.641 174.900 -0.064 0.000 0.994 353 G CA 0.712 45.848 45.100 0.060 0.000 0.698 353 G HN 0.711 nan 8.290 nan 0.000 0.521 354 E N -1.221 119.034 120.200 0.093 0.000 2.383 354 E HA 0.563 4.913 4.350 0.001 0.000 0.275 354 E C -0.676 176.062 176.600 0.230 0.000 0.918 354 E CA -1.032 55.398 56.400 0.051 0.000 0.764 354 E CB 1.824 31.553 29.700 0.048 0.000 1.252 354 E HN 0.122 nan 8.360 nan 0.000 0.449 355 K N 1.908 122.449 120.400 0.235 0.000 2.244 355 K HA 0.355 4.675 4.320 0.001 0.000 0.260 355 K C -1.358 175.316 176.600 0.122 0.000 0.951 355 K CA -0.724 55.694 56.287 0.218 0.000 0.826 355 K CB 0.902 33.562 32.500 0.268 0.000 1.108 355 K HN 0.219 nan 8.250 nan 0.000 0.433 356 L N 5.559 126.841 121.223 0.098 0.000 2.313 356 L HA 0.374 4.715 4.340 0.001 0.000 0.282 356 L C -1.292 175.614 176.870 0.060 0.000 1.092 356 L CA -0.114 54.765 54.840 0.064 0.000 0.831 356 L CB 1.150 43.239 42.059 0.050 0.000 1.159 356 L HN 0.460 nan 8.230 nan 0.000 0.442 357 V N 5.930 125.866 119.914 0.037 0.000 2.540 357 V HA 0.490 4.611 4.120 0.001 0.000 0.302 357 V C -0.433 175.653 176.094 -0.013 0.000 1.035 357 V CA -0.787 61.528 62.300 0.024 0.000 0.873 357 V CB 2.126 33.961 31.823 0.019 0.000 0.992 357 V HN 0.452 nan 8.190 nan 0.000 0.428 358 V N 4.832 124.719 119.914 -0.045 0.000 2.370 358 V HA 0.496 4.616 4.120 0.001 0.000 0.283 358 V C 0.085 176.114 176.094 -0.107 0.000 1.023 358 V CA -0.765 61.475 62.300 -0.100 0.000 0.857 358 V CB 1.610 33.324 31.823 -0.180 0.000 0.985 358 V HN 0.822 nan 8.190 nan 0.000 0.443 359 R N 5.095 125.535 120.500 -0.100 0.000 2.202 359 R HA 0.451 4.791 4.340 0.001 0.000 0.334 359 R C -0.835 175.374 176.300 -0.152 0.000 1.036 359 R CA -0.220 55.824 56.100 -0.093 0.000 0.878 359 R CB 0.308 30.580 30.300 -0.046 0.000 1.067 359 R HN 0.711 nan 8.270 nan 0.000 0.457 360 L N 4.733 125.847 121.223 -0.181 0.000 2.361 360 L HA 0.237 4.577 4.340 0.001 0.000 0.278 360 L C 0.605 177.387 176.870 -0.147 0.000 1.113 360 L CA -0.018 54.694 54.840 -0.214 0.000 0.849 360 L CB 0.679 42.593 42.059 -0.242 0.000 1.155 360 L HN 0.564 nan 8.230 nan 0.000 0.452 361 E N 0.000 120.118 120.200 -0.137 0.000 2.725 361 E HA 0.000 4.350 4.350 0.001 0.000 0.291 361 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 361 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 361 E HN 0.000 nan 8.360 nan 0.000 0.440