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 3e4d_1_E DATA FIRST_RESID 0 DATA SEQUENCE GXNIISQNTA FGGXQGVFSH QSETLKSEXT FAVYVPPKAI HEPCPVVWYL DATA SEQUENCE SGLTCTHANV XEKGEYRRXA SELGLVVVCP DTSPRGNDVP DELTNWQXGK DATA SEQUENCE GAGFYLDATE EPWSEHYQXY SYVTEELPAL IGQHFRADXS RQSIFGHSXG DATA SEQUENCE GHGAXTIALK NPERFKSCSA FAPIVAPSSA DWSEPALEKY LGADRAAWRR DATA SEQUENCE YDACSLVEDG ARFPEFLIDQ GKADSFLEKG LRPWLFEEAI KGTDIGLTLR DATA SEQUENCE XHDRYDHSYY FISTFXDDHL KWHAERLG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.956 174.900 0.094 0.000 0.946 0 G CA 0.000 45.184 45.100 0.140 0.000 0.502 3 I N 4.678 125.283 120.570 0.059 0.000 2.301 3 I HA 0.305 4.474 4.170 -0.001 0.000 0.292 3 I C 1.111 177.141 176.117 -0.146 0.000 1.046 3 I CA -0.391 60.899 61.300 -0.016 0.000 1.282 3 I CB 0.695 38.716 38.000 0.036 0.000 1.409 3 I HN 0.623 nan 8.210 nan 0.000 0.484 4 I N 3.765 124.171 120.570 -0.274 0.000 2.494 4 I HA -0.039 4.130 4.170 -0.001 0.000 0.250 4 I C 0.801 176.790 176.117 -0.214 0.000 1.112 4 I CA 0.737 61.909 61.300 -0.214 0.000 1.438 4 I CB 0.100 37.969 38.000 -0.218 0.000 1.111 4 I HN 0.705 nan 8.210 nan 0.000 0.431 5 S N -0.363 115.147 115.700 -0.317 0.000 2.547 5 S HA 0.530 4.999 4.470 -0.001 0.000 0.270 5 S C -1.122 173.316 174.600 -0.270 0.000 1.150 5 S CA -0.944 57.118 58.200 -0.230 0.000 0.850 5 S CB 2.562 65.659 63.200 -0.171 0.000 1.118 5 S HN 0.034 nan 8.310 nan 0.000 0.461 6 Q N 1.158 120.871 119.800 -0.146 0.000 2.263 6 Q HA 0.485 4.824 4.340 -0.001 0.000 0.262 6 Q C -1.786 174.191 176.000 -0.037 0.000 0.984 6 Q CA -0.309 55.444 55.803 -0.084 0.000 0.813 6 Q CB 2.148 30.862 28.738 -0.041 0.000 1.299 6 Q HN 0.859 nan 8.270 nan 0.000 0.428 7 N N 0.302 118.999 118.700 -0.005 0.000 2.310 7 N HA 0.351 5.090 4.740 -0.001 0.000 0.292 7 N C -1.244 174.294 175.510 0.047 0.000 1.049 7 N CA -0.439 52.614 53.050 0.006 0.000 0.849 7 N CB 1.811 40.292 38.487 -0.009 0.000 1.532 7 N HN 0.184 nan 8.380 nan 0.000 0.479 8 T N 1.434 116.006 114.554 0.030 0.000 2.834 8 T HA 0.529 4.879 4.350 -0.001 0.000 0.298 8 T C -0.277 174.453 174.700 0.051 0.000 0.966 8 T CA -0.076 62.054 62.100 0.051 0.000 1.141 8 T CB 0.253 69.132 68.868 0.019 0.000 0.905 8 T HN 0.565 nan 8.240 nan 0.000 0.535 9 A N 2.902 125.812 122.820 0.150 0.000 2.408 9 A HA 0.645 4.964 4.320 -0.001 0.000 0.295 9 A C -0.241 177.524 177.584 0.302 0.000 1.040 9 A CA -0.890 51.215 52.037 0.114 0.000 0.707 9 A CB 0.306 19.405 19.000 0.165 0.000 1.235 9 A HN 0.711 nan 8.150 nan 0.000 0.418 10 F N 1.267 121.273 119.950 0.095 0.000 3.067 10 F HA -0.227 4.300 4.527 -0.001 0.000 0.279 10 F C 1.696 177.577 175.800 0.137 0.000 0.945 10 F CA 1.822 59.884 58.000 0.103 0.000 0.948 10 F CB -1.299 37.757 39.000 0.093 0.000 0.898 10 F HN 2.015 nan 8.300 nan 0.000 0.746 11 G N -1.243 107.669 108.800 0.188 0.000 2.189 11 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.267 11 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.267 11 G C 0.734 175.708 174.900 0.123 0.000 0.975 11 G CA 0.297 45.477 45.100 0.134 0.000 0.644 11 G HN 1.387 nan 8.290 nan 0.000 0.537 15 G N 1.151 110.031 108.800 0.132 0.000 2.473 15 G HA2 0.758 4.717 3.960 -0.001 0.000 0.321 15 G HA3 0.758 4.717 3.960 -0.001 0.000 0.321 15 G C -1.289 173.319 174.900 -0.487 0.000 1.200 15 G CA -0.631 44.333 45.100 -0.225 0.000 0.963 15 G HN 0.468 nan 8.290 nan 0.000 0.483 16 V N 0.644 120.005 119.914 -0.923 0.000 2.604 16 V HA 0.710 4.830 4.120 -0.001 0.000 0.305 16 V C -1.025 174.378 176.094 -1.152 0.000 1.043 16 V CA -0.495 61.323 62.300 -0.803 0.000 0.888 16 V CB 1.185 32.731 31.823 -0.462 0.000 0.995 16 V HN 0.610 nan 8.190 nan 0.000 0.429 17 F N 1.387 120.988 119.950 -0.582 0.000 2.613 17 F HA 0.799 5.325 4.527 -0.001 0.000 0.314 17 F C 0.222 175.653 175.800 -0.614 0.000 1.075 17 F CA -0.631 56.990 58.000 -0.632 0.000 0.945 17 F CB 2.397 40.867 39.000 -0.884 0.000 1.310 17 F HN 0.496 nan 8.300 nan 0.000 0.467 18 S N -0.450 115.201 115.700 -0.081 0.000 2.595 18 S HA 0.879 5.349 4.470 -0.001 0.000 0.281 18 S C -1.375 173.421 174.600 0.328 0.000 1.117 18 S CA -0.716 57.551 58.200 0.113 0.000 0.873 18 S CB 2.286 65.528 63.200 0.070 0.000 1.108 18 S HN 0.968 nan 8.310 nan 0.000 0.477 19 H N -0.982 118.223 119.070 0.224 0.000 2.990 19 H HA 0.605 5.160 4.556 -0.001 0.000 0.336 19 H C -1.477 173.953 175.328 0.170 0.000 1.306 19 H CA -1.254 54.923 56.048 0.214 0.000 1.118 19 H CB 0.867 30.815 29.762 0.310 0.000 1.856 19 H HN 0.414 nan 8.280 nan 0.000 0.538 20 Q N 1.536 121.331 119.800 -0.007 0.000 2.337 20 Q HA 0.199 4.538 4.340 -0.001 0.000 0.255 20 Q C -0.406 175.465 176.000 -0.216 0.000 0.997 20 Q CA -0.234 55.507 55.803 -0.103 0.000 0.925 20 Q CB 1.520 30.257 28.738 -0.001 0.000 1.212 20 Q HN 0.595 nan 8.270 nan 0.000 0.436 21 S N 1.748 117.251 115.700 -0.329 0.000 2.499 21 S HA 0.069 4.538 4.470 -0.001 0.000 0.275 21 S C 1.014 175.594 174.600 -0.033 0.000 1.257 21 S CA -0.345 57.739 58.200 -0.192 0.000 1.050 21 S CB 0.795 63.867 63.200 -0.214 0.000 0.937 21 S HN 0.572 nan 8.310 nan 0.000 0.490 22 E N 3.286 123.513 120.200 0.045 0.000 2.122 22 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 22 E C 1.989 178.618 176.600 0.049 0.000 0.977 22 E CA 1.946 58.374 56.400 0.046 0.000 0.820 22 E CB -0.460 29.277 29.700 0.061 0.000 0.770 22 E HN 0.822 nan 8.360 nan 0.000 0.462 23 T N -1.421 113.186 114.554 0.088 0.000 2.915 23 T HA -0.064 4.285 4.350 -0.001 0.000 0.269 23 T C 1.653 176.377 174.700 0.040 0.000 1.071 23 T CA 1.179 63.331 62.100 0.086 0.000 1.132 23 T CB -0.169 68.787 68.868 0.148 0.000 0.878 23 T HN 0.197 nan 8.240 nan 0.000 0.479 24 L N -0.657 120.564 121.223 -0.002 0.000 2.664 24 L HA 0.347 4.686 4.340 -0.001 0.000 0.233 24 L C 0.337 177.222 176.870 0.025 0.000 1.113 24 L CA -0.435 54.372 54.840 -0.056 0.000 0.896 24 L CB -0.004 41.919 42.059 -0.227 0.000 1.163 24 L HN 0.016 nan 8.230 nan 0.000 0.497 25 K N 1.172 121.584 120.400 0.019 0.000 3.156 25 K HA -0.152 4.168 4.320 -0.001 0.000 0.266 25 K C -0.456 176.199 176.600 0.092 0.000 0.966 25 K CA 0.437 56.761 56.287 0.062 0.000 0.719 25 K CB -1.950 30.578 32.500 0.046 0.000 1.333 25 K HN 0.325 nan 8.250 nan 0.000 0.468 26 S N -0.579 115.109 115.700 -0.022 0.000 2.556 26 S HA 0.344 4.813 4.470 -0.001 0.000 0.271 26 S C -0.046 174.489 174.600 -0.109 0.000 1.135 26 S CA -1.039 57.117 58.200 -0.074 0.000 0.858 26 S CB 2.916 66.033 63.200 -0.138 0.000 1.114 26 S HN 0.338 nan 8.310 nan 0.000 0.468 30 F N -0.002 119.986 119.950 0.064 0.000 2.685 30 F HA 0.990 5.517 4.527 -0.001 0.000 0.315 30 F C -1.033 174.735 175.800 -0.053 0.000 1.126 30 F CA -1.595 56.440 58.000 0.058 0.000 0.950 30 F CB 0.904 39.996 39.000 0.154 0.000 1.360 30 F HN 0.769 nan 8.300 nan 0.000 0.469 31 A N 1.127 124.069 122.820 0.204 0.000 2.365 31 A HA 0.847 5.166 4.320 -0.001 0.000 0.318 31 A C -1.726 176.011 177.584 0.255 0.000 1.091 31 A CA -0.883 51.238 52.037 0.140 0.000 0.763 31 A CB 1.643 20.733 19.000 0.150 0.000 1.248 31 A HN 0.912 nan 8.150 nan 0.000 0.442 32 V N 1.963 122.049 119.914 0.287 0.000 2.577 32 V HA 0.328 4.448 4.120 -0.001 0.000 0.303 32 V C -1.305 174.917 176.094 0.214 0.000 1.042 32 V CA -0.486 61.855 62.300 0.069 0.000 0.872 32 V CB 1.491 33.041 31.823 -0.454 0.000 0.998 32 V HN 0.828 nan 8.190 nan 0.000 0.423 33 Y N 4.737 125.069 120.300 0.052 0.000 2.335 33 Y HA 0.689 5.238 4.550 -0.001 0.000 0.339 33 Y C -0.424 175.521 175.900 0.076 0.000 0.987 33 Y CA -0.658 57.521 58.100 0.131 0.000 1.140 33 Y CB 1.620 40.236 38.460 0.260 0.000 1.173 33 Y HN 0.422 nan 8.280 nan 0.000 0.486 34 V N 9.585 129.170 119.914 -0.548 0.000 2.370 34 V HA 0.413 4.532 4.120 -0.001 0.000 0.283 34 V C -2.087 173.594 176.094 -0.689 0.000 1.023 34 V CA -1.859 60.200 62.300 -0.403 0.000 0.857 34 V CB 1.288 33.050 31.823 -0.101 0.000 0.985 34 V HN 0.712 nan 8.190 nan 0.000 0.443 35 P HA 0.318 nan 4.420 nan 0.000 0.276 35 P C -2.341 174.916 177.300 -0.073 0.000 1.252 35 P CA -1.818 61.172 63.100 -0.183 0.000 0.802 35 P CB 0.804 32.522 31.700 0.030 0.000 1.035 36 P HA -0.178 nan 4.420 nan 0.000 0.216 36 P C 1.611 178.914 177.300 0.006 0.000 1.153 36 P CA 1.922 65.034 63.100 0.021 0.000 0.858 36 P CB -0.110 31.638 31.700 0.080 0.000 0.789 37 K N -0.003 120.437 120.400 0.066 0.000 2.152 37 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 37 K C 1.895 178.529 176.600 0.057 0.000 1.048 37 K CA 1.361 57.725 56.287 0.129 0.000 0.933 37 K CB -0.603 31.973 32.500 0.125 0.000 0.721 37 K HN -0.017 nan 8.250 nan 0.000 0.447 38 A N 0.841 123.662 122.820 0.001 0.000 2.131 38 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 38 A C 1.814 179.364 177.584 -0.057 0.000 1.158 38 A CA 1.091 53.118 52.037 -0.016 0.000 0.665 38 A CB -0.422 18.564 19.000 -0.024 0.000 0.795 38 A HN 0.306 nan 8.150 nan 0.000 0.460 39 I N -0.665 119.821 120.570 -0.141 0.000 2.286 39 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 39 I C 2.133 178.087 176.117 -0.271 0.000 1.115 39 I CA 1.715 62.867 61.300 -0.247 0.000 1.392 39 I CB -0.492 37.293 38.000 -0.360 0.000 1.065 39 I HN 0.508 nan 8.210 nan 0.000 0.418 40 H N -0.421 118.651 119.070 0.005 0.000 2.344 40 H HA 0.168 4.724 4.556 -0.001 0.000 0.307 40 H C 0.500 175.829 175.328 0.002 0.000 1.057 40 H CA 0.714 56.764 56.048 0.004 0.000 1.373 40 H CB 0.161 29.927 29.762 0.006 0.000 1.421 40 H HN 0.335 nan 8.280 nan 0.000 0.532 41 E N 0.069 120.340 120.200 0.117 0.000 2.413 41 E HA 0.368 4.718 4.350 -0.001 0.000 0.277 41 E C -3.092 173.532 176.600 0.039 0.000 0.958 41 E CA -2.580 53.858 56.400 0.065 0.000 0.779 41 E CB 2.307 32.046 29.700 0.064 0.000 1.278 41 E HN -0.156 nan 8.360 nan 0.000 0.456 42 P HA 0.028 nan 4.420 nan 0.000 0.266 42 P C -0.719 176.594 177.300 0.022 0.000 1.195 42 P CA -0.148 62.963 63.100 0.019 0.000 0.768 42 P CB 0.456 32.164 31.700 0.013 0.000 0.838 43 C N 4.802 124.112 119.300 0.017 0.000 2.454 43 C HA 0.554 5.013 4.460 -0.001 0.000 0.336 43 C C -2.025 172.973 174.990 0.012 0.000 1.189 43 C CA -1.653 57.376 59.018 0.018 0.000 1.877 43 C CB 1.366 29.117 27.740 0.018 0.000 2.348 43 C HN 0.527 nan 8.230 nan 0.000 0.508 44 P HA 0.231 nan 4.420 nan 0.000 0.270 44 P C -1.202 176.102 177.300 0.008 0.000 1.223 44 P CA 0.195 63.309 63.100 0.024 0.000 0.785 44 P CB 0.484 32.205 31.700 0.035 0.000 0.923 45 V N 1.862 121.786 119.914 0.016 0.000 2.495 45 V HA 0.305 4.424 4.120 -0.001 0.000 0.298 45 V C 0.358 176.454 176.094 0.003 0.000 1.031 45 V CA -0.834 61.431 62.300 -0.057 0.000 0.871 45 V CB 1.783 33.533 31.823 -0.121 0.000 0.988 45 V HN 0.420 nan 8.190 nan 0.000 0.432 46 V N 0.757 120.635 119.914 -0.059 0.000 2.398 46 V HA 0.627 4.747 4.120 -0.001 0.000 0.286 46 V C -1.165 174.949 176.094 0.032 0.000 1.026 46 V CA -0.847 61.471 62.300 0.030 0.000 0.868 46 V CB 1.187 32.981 31.823 -0.048 0.000 0.982 46 V HN 0.818 nan 8.190 nan 0.000 0.443 47 W N 4.082 125.455 121.300 0.122 0.000 2.316 47 W HA 0.535 5.194 4.660 -0.001 0.000 0.308 47 W C -0.442 176.136 176.519 0.099 0.000 1.106 47 W CA -0.514 56.876 57.345 0.074 0.000 1.262 47 W CB 0.898 30.355 29.460 -0.005 0.000 1.233 47 W HN 0.754 nan 8.180 nan 0.000 0.447 48 Y N 4.774 125.104 120.300 0.050 0.000 2.353 48 Y HA 0.533 5.082 4.550 -0.001 0.000 0.340 48 Y C -0.488 175.336 175.900 -0.126 0.000 0.972 48 Y CA -0.749 57.188 58.100 -0.271 0.000 1.157 48 Y CB 0.540 38.727 38.460 -0.455 0.000 1.157 48 Y HN 0.188 nan 8.280 nan 0.000 0.495 49 L N 6.047 126.958 121.223 -0.521 0.000 2.282 49 L HA 0.460 4.799 4.340 -0.001 0.000 0.288 49 L C 0.094 176.772 176.870 -0.319 0.000 1.033 49 L CA -0.560 54.071 54.840 -0.348 0.000 0.807 49 L CB 1.470 43.114 42.059 -0.691 0.000 1.209 49 L HN 0.608 nan 8.230 nan 0.000 0.423 50 S N 0.927 116.690 115.700 0.105 0.000 2.672 50 S HA 0.600 5.069 4.470 -0.001 0.000 0.276 50 S C 0.441 175.148 174.600 0.178 0.000 1.207 50 S CA -0.473 57.863 58.200 0.226 0.000 1.002 50 S CB 1.796 65.201 63.200 0.341 0.000 0.998 50 S HN 0.760 nan 8.310 nan 0.000 0.542 51 G N 0.015 108.902 108.800 0.146 0.000 2.532 51 G HA2 0.524 4.483 3.960 -0.001 0.000 0.291 51 G HA3 0.524 4.483 3.960 -0.001 0.000 0.291 51 G C -0.443 174.432 174.900 -0.042 0.000 1.349 51 G CA -0.961 44.119 45.100 -0.034 0.000 1.038 51 G HN 0.629 nan 8.290 nan 0.000 0.518 52 L N 0.725 121.856 121.223 -0.153 0.000 2.593 52 L HA 0.039 4.378 4.340 -0.001 0.000 0.287 52 L C 1.834 178.759 176.870 0.092 0.000 1.243 52 L CA 1.637 56.439 54.840 -0.064 0.000 0.890 52 L CB 0.374 42.444 42.059 0.017 0.000 1.134 52 L HN 1.149 nan 8.230 nan 0.000 0.502 53 T N -0.953 113.658 114.554 0.095 0.000 7.013 53 T HA -0.227 4.122 4.350 -0.001 0.000 0.288 53 T C 0.309 175.045 174.700 0.059 0.000 2.146 53 T CA 0.668 62.826 62.100 0.096 0.000 3.498 53 T CB -2.124 66.796 68.868 0.087 0.000 1.517 53 T HN 0.565 nan 8.240 nan 0.000 1.113 54 C N 2.514 121.853 119.300 0.066 0.000 2.403 54 C HA 0.874 5.333 4.460 -0.001 0.000 0.361 54 C C 1.575 176.591 174.990 0.044 0.000 1.274 54 C CA 0.215 59.269 59.018 0.061 0.000 2.433 54 C CB 1.293 29.111 27.740 0.129 0.000 2.323 54 C HN 0.966 nan 8.230 nan 0.000 0.614 55 T N -2.098 112.458 114.554 0.004 0.000 2.676 55 T HA 0.326 4.675 4.350 -0.001 0.000 0.269 55 T C 1.157 175.864 174.700 0.010 0.000 0.952 55 T CA -0.101 62.008 62.100 0.016 0.000 1.040 55 T CB 0.315 69.147 68.868 -0.059 0.000 1.352 55 T HN 0.843 nan 8.240 nan 0.000 0.554 56 H N -0.183 118.953 119.070 0.110 0.000 2.489 56 H HA 0.044 4.599 4.556 -0.001 0.000 0.293 56 H C 1.931 177.281 175.328 0.036 0.000 1.066 56 H CA 1.410 57.527 56.048 0.114 0.000 1.305 56 H CB -0.820 29.024 29.762 0.137 0.000 1.386 56 H HN 0.683 nan 8.280 nan 0.000 0.551 57 A N 1.635 123.992 122.820 -0.773 0.000 1.930 57 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 57 A C 2.152 179.539 177.584 -0.329 0.000 1.175 57 A CA 1.296 53.002 52.037 -0.551 0.000 0.627 57 A CB -0.491 18.184 19.000 -0.543 0.000 0.815 57 A HN 0.513 nan 8.150 nan 0.000 0.443 58 N N -0.274 118.230 118.700 -0.326 0.000 2.084 58 N HA -0.043 4.696 4.740 -0.001 0.000 0.190 58 N C 0.952 176.011 175.510 -0.752 0.000 1.030 58 N CA 1.075 53.836 53.050 -0.481 0.000 0.849 58 N CB -0.583 37.664 38.487 -0.401 0.000 1.012 58 N HN 0.338 nan 8.380 nan 0.000 0.423 62 K N 0.478 120.641 120.400 -0.395 0.000 2.402 62 K HA 0.224 4.544 4.320 -0.001 0.000 0.203 62 K C 1.585 178.008 176.600 -0.294 0.000 1.077 62 K CA 0.534 56.595 56.287 -0.376 0.000 1.051 62 K CB 1.232 33.452 32.500 -0.467 0.000 0.907 62 K HN 0.083 nan 8.250 nan 0.000 0.554 63 G N 1.614 110.229 108.800 -0.309 0.000 2.484 63 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 63 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 63 G C 0.015 174.798 174.900 -0.194 0.000 1.130 63 G CA 0.130 45.134 45.100 -0.161 0.000 0.784 63 G HN 0.371 nan 8.290 nan 0.000 0.543 64 E N -1.392 118.627 120.200 -0.302 0.000 2.297 64 E HA -0.298 4.051 4.350 -0.001 0.000 0.228 64 E C 0.547 177.016 176.600 -0.218 0.000 1.213 64 E CA 0.654 56.895 56.400 -0.265 0.000 0.712 64 E CB -1.999 27.603 29.700 -0.164 0.000 1.202 64 E HN 0.985 nan 8.360 nan 0.000 0.376 65 Y N -2.566 117.625 120.300 -0.181 0.000 2.478 65 Y HA 0.296 4.845 4.550 -0.001 0.000 0.261 65 Y C 2.061 177.804 175.900 -0.262 0.000 1.127 65 Y CA -0.403 57.606 58.100 -0.151 0.000 1.288 65 Y CB 0.066 38.478 38.460 -0.079 0.000 1.084 65 Y HN -0.091 nan 8.280 nan 0.000 0.530 66 R N 1.149 121.354 120.500 -0.493 0.000 2.073 66 R HA -0.002 4.337 4.340 -0.001 0.000 0.229 66 R C 1.455 177.350 176.300 -0.674 0.000 1.120 66 R CA 0.531 56.255 56.100 -0.626 0.000 0.967 66 R CB -0.131 29.762 30.300 -0.678 0.000 0.862 66 R HN 0.280 nan 8.270 nan 0.000 0.436 70 S N 0.375 116.203 115.700 0.213 0.000 2.348 70 S HA -0.229 4.240 4.470 -0.001 0.000 0.221 70 S C 1.854 176.530 174.600 0.126 0.000 1.033 70 S CA 2.185 60.530 58.200 0.241 0.000 1.010 70 S CB -0.282 63.064 63.200 0.244 0.000 0.891 70 S HN 0.591 nan 8.310 nan 0.000 0.442 71 E N 0.158 120.391 120.200 0.055 0.000 2.058 71 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 71 E C 1.920 178.554 176.600 0.057 0.000 0.997 71 E CA 1.419 57.847 56.400 0.046 0.000 0.801 71 E CB -0.227 29.479 29.700 0.010 0.000 0.746 71 E HN 0.588 nan 8.360 nan 0.000 0.450 72 L N -0.457 120.802 121.223 0.060 0.000 2.492 72 L HA 0.171 4.511 4.340 -0.001 0.000 0.223 72 L C 1.187 178.097 176.870 0.067 0.000 1.132 72 L CA 0.349 55.225 54.840 0.059 0.000 0.850 72 L CB 0.019 42.113 42.059 0.059 0.000 0.966 72 L HN 0.410 nan 8.230 nan 0.000 0.454 73 G N 1.346 110.198 108.800 0.087 0.000 2.341 73 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.278 73 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.278 73 G C -0.363 174.582 174.900 0.075 0.000 1.111 73 G CA -0.288 44.862 45.100 0.083 0.000 0.982 73 G HN 0.184 nan 8.290 nan 0.000 0.502 74 L N -0.168 121.116 121.223 0.102 0.000 2.346 74 L HA 0.600 4.940 4.340 -0.001 0.000 0.276 74 L C 0.655 177.578 176.870 0.089 0.000 1.006 74 L CA -1.380 53.510 54.840 0.084 0.000 0.817 74 L CB 2.118 44.231 42.059 0.090 0.000 1.272 74 L HN -0.010 nan 8.230 nan 0.000 0.421 75 V N 3.867 123.788 119.914 0.011 0.000 2.530 75 V HA 0.208 4.327 4.120 -0.001 0.000 0.282 75 V C 0.055 176.098 176.094 -0.085 0.000 1.048 75 V CA -0.377 61.894 62.300 -0.049 0.000 0.997 75 V CB 1.648 33.398 31.823 -0.123 0.000 0.987 75 V HN 0.413 nan 8.190 nan 0.000 0.477 76 V N 6.187 126.063 119.914 -0.064 0.000 2.350 76 V HA 0.379 4.498 4.120 -0.001 0.000 0.285 76 V C -0.150 175.789 176.094 -0.257 0.000 1.014 76 V CA -0.578 61.612 62.300 -0.183 0.000 0.831 76 V CB 1.634 33.238 31.823 -0.366 0.000 1.000 76 V HN 0.581 nan 8.190 nan 0.000 0.433 77 V N 3.957 123.638 119.914 -0.387 0.000 2.394 77 V HA 0.329 4.448 4.120 -0.001 0.000 0.282 77 V C -0.038 175.976 176.094 -0.134 0.000 1.031 77 V CA -0.317 61.734 62.300 -0.415 0.000 0.881 77 V CB 1.475 32.688 31.823 -1.017 0.000 0.982 77 V HN 0.987 nan 8.190 nan 0.000 0.451 78 C N 7.483 126.809 119.300 0.044 0.000 2.362 78 C HA 0.478 4.937 4.460 -0.001 0.000 0.309 78 C C -2.270 172.913 174.990 0.321 0.000 1.110 78 C CA -1.419 57.717 59.018 0.197 0.000 1.485 78 C CB 0.264 28.118 27.740 0.190 0.000 1.949 78 C HN 0.627 nan 8.230 nan 0.000 0.419 79 P HA 0.211 nan 4.420 nan 0.000 0.276 79 P C 0.055 177.605 177.300 0.416 0.000 1.252 79 P CA -0.082 63.277 63.100 0.432 0.000 0.802 79 P CB 0.696 32.662 31.700 0.444 0.000 1.035 80 D N -0.650 119.998 120.400 0.414 0.000 2.346 80 D HA 0.036 4.675 4.640 -0.001 0.000 0.249 80 D C 1.006 177.443 176.300 0.228 0.000 1.308 80 D CA 0.563 54.734 54.000 0.285 0.000 0.987 80 D CB 0.451 41.377 40.800 0.211 0.000 1.114 80 D HN 0.381 nan 8.370 nan 0.000 0.529 81 T N -3.237 111.371 114.554 0.090 0.000 3.010 81 T HA 0.277 4.626 4.350 -0.001 0.000 0.257 81 T C 0.426 175.003 174.700 -0.205 0.000 1.020 81 T CA 0.207 62.271 62.100 -0.060 0.000 0.938 81 T CB -0.123 68.711 68.868 -0.055 0.000 1.049 81 T HN 0.356 nan 8.240 nan 0.000 0.522 82 S N 0.323 115.942 115.700 -0.134 0.000 2.615 82 S HA 0.621 5.090 4.470 -0.001 0.000 0.268 82 S C -3.420 171.019 174.600 -0.268 0.000 1.146 82 S CA -1.311 56.768 58.200 -0.202 0.000 0.818 82 S CB 1.056 64.202 63.200 -0.089 0.000 1.111 82 S HN 0.027 nan 8.310 nan 0.000 0.465 83 P HA 0.330 nan 4.420 nan 0.000 0.270 83 P C -0.978 176.156 177.300 -0.278 0.000 1.227 83 P CA -0.225 62.636 63.100 -0.399 0.000 0.788 83 P CB 0.204 31.593 31.700 -0.518 0.000 0.926 84 R N -0.047 120.327 120.500 -0.210 0.000 2.771 84 R HA 0.788 5.127 4.340 -0.001 0.000 0.274 84 R C 0.013 176.230 176.300 -0.139 0.000 0.987 84 R CA -0.446 55.575 56.100 -0.131 0.000 0.908 84 R CB 2.002 32.262 30.300 -0.068 0.000 1.213 84 R HN 0.931 nan 8.270 nan 0.000 0.468 85 G N 1.120 109.858 108.800 -0.104 0.000 2.335 85 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.592 85 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.592 85 G C -0.122 174.725 174.900 -0.087 0.000 1.442 85 G CA -0.806 44.239 45.100 -0.092 0.000 0.976 85 G HN 0.410 nan 8.290 nan 0.000 0.652 86 N N 0.014 118.681 118.700 -0.055 0.000 2.272 86 N HA -0.051 4.688 4.740 -0.001 0.000 0.185 86 N C 1.310 176.791 175.510 -0.047 0.000 1.014 86 N CA 1.571 54.598 53.050 -0.037 0.000 0.870 86 N CB 0.073 38.548 38.487 -0.020 0.000 0.975 86 N HN 0.574 nan 8.380 nan 0.000 0.433 87 D N -0.180 120.176 120.400 -0.074 0.000 2.339 87 D HA 0.049 4.688 4.640 -0.001 0.000 0.217 87 D C 0.011 176.216 176.300 -0.159 0.000 1.050 87 D CA 0.074 54.035 54.000 -0.064 0.000 0.856 87 D CB 0.550 41.347 40.800 -0.004 0.000 0.922 87 D HN -0.031 nan 8.370 nan 0.000 0.518 88 V N 2.951 122.693 119.914 -0.287 0.000 2.530 88 V HA 0.137 4.257 4.120 -0.001 0.000 0.282 88 V C -1.923 174.165 176.094 -0.010 0.000 1.048 88 V CA -1.378 60.693 62.300 -0.381 0.000 0.997 88 V CB 1.049 32.624 31.823 -0.413 0.000 0.987 88 V HN -0.085 nan 8.190 nan 0.000 0.477 89 P HA 0.289 nan 4.420 nan 0.000 0.269 89 P C -0.807 176.723 177.300 0.383 0.000 1.209 89 P CA 0.065 63.228 63.100 0.106 0.000 0.776 89 P CB 0.567 32.157 31.700 -0.184 0.000 0.876 90 D N 0.029 120.609 120.400 0.299 0.000 2.615 90 D HA 0.225 4.864 4.640 -0.001 0.000 0.267 90 D C -1.356 175.143 176.300 0.331 0.000 1.236 90 D CA -0.500 53.734 54.000 0.389 0.000 0.839 90 D CB 1.415 42.353 40.800 0.231 0.000 1.380 90 D HN 0.221 nan 8.370 nan 0.000 0.433 91 E N 1.800 122.146 120.200 0.242 0.000 2.255 91 E HA 0.181 4.531 4.350 -0.001 0.000 0.245 91 E C 0.436 177.100 176.600 0.106 0.000 0.909 91 E CA -0.469 56.017 56.400 0.144 0.000 0.747 91 E CB 1.744 31.491 29.700 0.079 0.000 1.215 91 E HN 0.258 nan 8.360 nan 0.000 0.424 92 L N 2.555 123.836 121.223 0.097 0.000 2.129 92 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 92 L C 2.153 179.078 176.870 0.091 0.000 1.087 92 L CA 2.229 57.122 54.840 0.088 0.000 0.757 92 L CB -0.187 41.914 42.059 0.070 0.000 0.896 92 L HN 0.538 nan 8.230 nan 0.000 0.434 93 T N -4.655 109.949 114.554 0.083 0.000 3.092 93 T HA 0.166 4.516 4.350 -0.001 0.000 0.258 93 T C 0.541 175.305 174.700 0.106 0.000 1.031 93 T CA -0.351 61.805 62.100 0.094 0.000 0.925 93 T CB -0.417 68.495 68.868 0.074 0.000 1.036 93 T HN 0.125 nan 8.240 nan 0.000 0.544 94 N N 1.732 120.480 118.700 0.080 0.000 2.518 94 N HA 0.208 4.947 4.740 -0.001 0.000 0.254 94 N C 0.640 176.176 175.510 0.042 0.000 0.979 94 N CA -1.254 51.805 53.050 0.016 0.000 0.930 94 N CB 0.761 39.211 38.487 -0.062 0.000 1.152 94 N HN 0.491 nan 8.380 nan 0.000 0.505 95 W N 2.744 124.067 121.300 0.039 0.000 2.611 95 W HA 0.067 4.727 4.660 -0.001 0.000 0.251 95 W C -0.357 176.174 176.519 0.019 0.000 1.265 95 W CA -0.236 57.130 57.345 0.035 0.000 1.295 95 W CB -0.276 29.215 29.460 0.052 0.000 1.129 95 W HN 0.386 nan 8.180 nan 0.000 0.630 99 K N 0.869 121.450 120.400 0.302 0.000 2.448 99 K HA 0.409 4.728 4.320 -0.001 0.000 0.278 99 K C 1.110 177.782 176.600 0.119 0.000 1.009 99 K CA 1.135 57.544 56.287 0.203 0.000 0.995 99 K CB 0.763 33.348 32.500 0.142 0.000 0.917 99 K HN 1.645 nan 8.250 nan 0.000 0.481 100 G N 1.376 110.212 108.800 0.061 0.000 2.168 100 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.263 100 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.263 100 G C 0.249 175.117 174.900 -0.053 0.000 0.977 100 G CA 0.291 45.400 45.100 0.016 0.000 0.659 100 G HN 0.756 nan 8.290 nan 0.000 0.533 101 A N -0.542 122.253 122.820 -0.042 0.000 3.106 101 A HA 0.732 5.051 4.320 -0.001 0.000 0.227 101 A C 1.455 179.033 177.584 -0.010 0.000 0.920 101 A CA 1.004 52.949 52.037 -0.153 0.000 1.088 101 A CB -0.033 18.941 19.000 -0.043 0.000 1.233 101 A HN 1.453 nan 8.150 nan 0.000 0.503 102 G N -1.117 107.598 108.800 -0.142 0.000 2.534 102 G HA2 0.161 4.120 3.960 -0.001 0.000 0.217 102 G HA3 0.161 4.120 3.960 -0.001 0.000 0.217 102 G C 0.674 175.419 174.900 -0.258 0.000 1.128 102 G CA 0.653 45.668 45.100 -0.142 0.000 0.784 102 G HN 0.756 nan 8.290 nan 0.000 0.542 103 F N -2.051 117.672 119.950 -0.378 0.000 3.069 103 F HA -0.294 4.233 4.527 -0.001 0.000 0.285 103 F C 0.489 176.281 175.800 -0.013 0.000 0.827 103 F CA 0.690 58.575 58.000 -0.192 0.000 1.108 103 F CB -2.422 36.475 39.000 -0.172 0.000 1.252 103 F HN 0.325 nan 8.300 nan 0.000 0.483 104 Y N -2.565 117.781 120.300 0.077 0.000 3.108 104 Y HA -0.123 4.426 4.550 -0.001 0.000 0.208 104 Y C 0.404 176.378 175.900 0.123 0.000 1.245 104 Y CA 0.360 58.508 58.100 0.080 0.000 1.171 104 Y CB -1.707 36.756 38.460 0.005 0.000 1.331 104 Y HN 0.229 nan 8.280 nan 0.000 0.534 105 L N -3.135 118.083 121.223 -0.008 0.000 2.327 105 L HA 0.888 5.227 4.340 -0.001 0.000 0.258 105 L C -0.661 176.093 176.870 -0.193 0.000 1.024 105 L CA -1.524 53.108 54.840 -0.345 0.000 0.825 105 L CB 1.448 42.936 42.059 -0.952 0.000 1.386 105 L HN -0.222 nan 8.230 nan 0.000 0.417 106 D N 1.841 122.145 120.400 -0.160 0.000 2.443 106 D HA 0.583 5.222 4.640 -0.001 0.000 0.221 106 D C -0.033 176.231 176.300 -0.061 0.000 1.097 106 D CA 0.174 54.185 54.000 0.017 0.000 0.865 106 D CB 1.533 42.455 40.800 0.202 0.000 1.034 106 D HN 0.987 nan 8.370 nan 0.000 0.511 107 A N 1.774 124.552 122.820 -0.070 0.000 2.498 107 A HA 0.333 4.652 4.320 -0.001 0.000 0.239 107 A C 1.331 178.976 177.584 0.101 0.000 1.068 107 A CA 0.071 52.111 52.037 0.006 0.000 0.766 107 A CB 0.257 19.315 19.000 0.096 0.000 1.003 107 A HN 0.552 nan 8.150 nan 0.000 0.497 108 T N -1.182 113.444 114.554 0.120 0.000 2.971 108 T HA 0.195 4.544 4.350 -0.001 0.000 0.252 108 T C 0.149 174.929 174.700 0.133 0.000 1.022 108 T CA -0.035 62.138 62.100 0.121 0.000 0.980 108 T CB 0.125 69.063 68.868 0.116 0.000 1.044 108 T HN 0.571 nan 8.240 nan 0.000 0.501 109 E N 2.403 122.711 120.200 0.180 0.000 2.197 109 E HA 0.378 4.728 4.350 -0.001 0.000 0.281 109 E C -0.468 176.241 176.600 0.182 0.000 0.995 109 E CA -0.335 56.173 56.400 0.180 0.000 0.808 109 E CB 1.504 31.331 29.700 0.211 0.000 1.093 109 E HN 0.569 nan 8.360 nan 0.000 0.394 110 E N 3.360 123.603 120.200 0.071 0.000 2.373 110 E HA 0.047 4.397 4.350 -0.001 0.000 0.267 110 E C -1.366 175.132 176.600 -0.171 0.000 1.032 110 E CA -1.373 55.008 56.400 -0.031 0.000 0.889 110 E CB 0.587 30.266 29.700 -0.034 0.000 0.984 110 E HN 0.264 nan 8.360 nan 0.000 0.425 111 P HA -0.055 nan 4.420 nan 0.000 0.245 111 P C 0.242 177.388 177.300 -0.257 0.000 1.206 111 P CA 0.517 63.377 63.100 -0.400 0.000 0.781 111 P CB 0.125 31.494 31.700 -0.552 0.000 0.994 112 W N 0.585 121.946 121.300 0.100 0.000 2.465 112 W HA -0.015 4.645 4.660 -0.001 0.000 0.268 112 W C 2.685 179.340 176.519 0.226 0.000 1.242 112 W CA 0.702 58.149 57.345 0.170 0.000 1.248 112 W CB -1.208 28.323 29.460 0.117 0.000 1.118 112 W HN -0.043 nan 8.180 nan 0.000 0.587 113 S N 0.626 116.500 115.700 0.290 0.000 2.419 113 S HA -0.267 4.203 4.470 -0.001 0.000 0.235 113 S C 1.796 176.460 174.600 0.107 0.000 1.019 113 S CA 1.867 60.175 58.200 0.181 0.000 0.982 113 S CB -0.243 63.024 63.200 0.112 0.000 0.789 113 S HN 0.440 nan 8.310 nan 0.000 0.490 114 E N -1.059 119.170 120.200 0.049 0.000 2.072 114 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 114 E C 1.386 177.808 176.600 -0.298 0.000 0.982 114 E CA 1.260 57.555 56.400 -0.175 0.000 0.803 114 E CB -0.030 29.473 29.700 -0.329 0.000 0.755 114 E HN 0.804 nan 8.360 nan 0.000 0.453 115 H N -2.505 116.636 119.070 0.119 0.000 2.788 115 H HA 0.127 4.683 4.556 -0.001 0.000 0.262 115 H C -0.176 175.089 175.328 -0.106 0.000 0.968 115 H CA -0.032 56.000 56.048 -0.028 0.000 1.218 115 H CB 0.365 30.051 29.762 -0.127 0.000 1.443 115 H HN 0.040 nan 8.280 nan 0.000 0.478 116 Y N 2.932 123.311 120.300 0.133 0.000 2.724 116 Y HA 0.149 4.698 4.550 -0.001 0.000 0.354 116 Y C 0.328 176.186 175.900 -0.071 0.000 1.270 116 Y CA -0.381 57.712 58.100 -0.012 0.000 1.902 116 Y CB -0.251 38.158 38.460 -0.084 0.000 1.981 116 Y HN 0.176 nan 8.280 nan 0.000 0.428 120 S N 0.680 116.449 115.700 0.115 0.000 2.382 120 S HA -0.174 4.296 4.470 -0.001 0.000 0.228 120 S C 1.486 176.082 174.600 -0.007 0.000 1.027 120 S CA 1.713 59.917 58.200 0.008 0.000 0.991 120 S CB -0.621 62.652 63.200 0.122 0.000 0.823 120 S HN 0.559 nan 8.310 nan 0.000 0.469 121 Y N 2.353 122.636 120.300 -0.029 0.000 2.128 121 Y HA -0.172 4.377 4.550 -0.001 0.000 0.284 121 Y C 2.173 178.033 175.900 -0.066 0.000 1.154 121 Y CA 1.270 59.365 58.100 -0.007 0.000 1.149 121 Y CB -0.574 37.909 38.460 0.039 0.000 0.976 121 Y HN 0.046 nan 8.280 nan 0.000 0.505 122 V N -0.324 119.504 119.914 -0.143 0.000 2.591 122 V HA -0.201 3.918 4.120 -0.001 0.000 0.249 122 V C 2.272 178.043 176.094 -0.539 0.000 1.053 122 V CA 2.176 64.277 62.300 -0.331 0.000 1.068 122 V CB -0.964 30.786 31.823 -0.121 0.000 0.689 122 V HN 0.688 nan 8.190 nan 0.000 0.462 123 T N -3.759 110.507 114.554 -0.480 0.000 3.037 123 T HA 0.091 4.440 4.350 -0.001 0.000 0.252 123 T C 1.426 175.915 174.700 -0.352 0.000 1.073 123 T CA 0.479 62.297 62.100 -0.471 0.000 1.091 123 T CB 0.323 68.824 68.868 -0.611 0.000 0.935 123 T HN 0.392 nan 8.240 nan 0.000 0.488 124 E N 0.906 120.935 120.200 -0.285 0.000 2.629 124 E HA 0.191 4.540 4.350 -0.001 0.000 0.197 124 E C 1.975 178.488 176.600 -0.145 0.000 0.955 124 E CA 0.311 56.605 56.400 -0.176 0.000 1.191 124 E CB -0.159 29.479 29.700 -0.102 0.000 1.175 124 E HN 0.546 nan 8.360 nan 0.000 0.501 125 E N 0.867 120.988 120.200 -0.130 0.000 2.051 125 E HA -0.109 4.241 4.350 -0.001 0.000 0.189 125 E C 2.109 178.617 176.600 -0.153 0.000 0.979 125 E CA 0.470 56.831 56.400 -0.065 0.000 0.803 125 E CB 0.128 29.877 29.700 0.081 0.000 0.761 125 E HN -0.036 nan 8.360 nan 0.000 0.451 126 L N 1.304 122.284 121.223 -0.404 0.000 2.017 126 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 126 L C -1.062 175.739 176.870 -0.115 0.000 1.073 126 L CA 1.808 56.386 54.840 -0.436 0.000 0.745 126 L CB -1.165 40.479 42.059 -0.692 0.000 0.894 126 L HN 0.090 nan 8.230 nan 0.000 0.432 127 P HA -0.178 nan 4.420 nan 0.000 0.216 127 P C 1.522 178.850 177.300 0.046 0.000 1.150 127 P CA 1.993 65.155 63.100 0.103 0.000 0.843 127 P CB -0.167 31.457 31.700 -0.125 0.000 0.787 128 A N -1.046 121.763 122.820 -0.020 0.000 1.898 128 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 128 A C 2.122 179.719 177.584 0.021 0.000 1.181 128 A CA 1.310 53.345 52.037 -0.004 0.000 0.620 128 A CB -1.554 17.442 19.000 -0.006 0.000 0.819 128 A HN 0.151 nan 8.150 nan 0.000 0.442 129 L N -0.221 121.015 121.223 0.022 0.000 2.072 129 L HA -0.077 4.262 4.340 -0.001 0.000 0.205 129 L C 2.104 179.081 176.870 0.178 0.000 1.079 129 L CA 1.352 56.254 54.840 0.104 0.000 0.752 129 L CB -0.318 41.733 42.059 -0.013 0.000 0.906 129 L HN 0.301 nan 8.230 nan 0.000 0.436 130 I N -0.142 120.473 120.570 0.075 0.000 2.163 130 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 130 I C 2.555 178.789 176.117 0.195 0.000 1.085 130 I CA 1.577 62.956 61.300 0.132 0.000 1.347 130 I CB -2.224 35.715 38.000 -0.101 0.000 1.044 130 I HN 0.377 nan 8.210 nan 0.000 0.408 131 G N -0.355 108.501 108.800 0.094 0.000 2.432 131 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 131 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 131 G C 1.654 176.551 174.900 -0.004 0.000 1.135 131 G CA 0.613 45.741 45.100 0.047 0.000 0.767 131 G HN 0.443 nan 8.290 nan 0.000 0.550 132 Q N -1.036 118.734 119.800 -0.050 0.000 2.137 132 Q HA -0.021 4.318 4.340 -0.001 0.000 0.198 132 Q C 1.844 177.615 176.000 -0.382 0.000 0.960 132 Q CA 0.788 56.447 55.803 -0.239 0.000 0.847 132 Q CB 0.085 28.619 28.738 -0.340 0.000 0.915 132 Q HN 0.599 nan 8.270 nan 0.000 0.448 133 H N -2.173 116.825 119.070 -0.119 0.000 2.755 133 H HA 0.196 4.751 4.556 -0.001 0.000 0.273 133 H C -0.604 174.264 175.328 -0.767 0.000 1.055 133 H CA 0.135 55.923 56.048 -0.433 0.000 1.191 133 H CB 0.682 30.087 29.762 -0.594 0.000 1.536 133 H HN 0.054 nan 8.280 nan 0.000 0.529 134 F N 0.120 120.051 119.950 -0.032 0.000 2.588 134 F HA 0.392 4.918 4.527 -0.001 0.000 0.314 134 F C 0.850 176.613 175.800 -0.061 0.000 1.069 134 F CA -1.195 56.766 58.000 -0.065 0.000 0.931 134 F CB 1.345 40.281 39.000 -0.108 0.000 1.260 134 F HN -0.361 nan 8.300 nan 0.000 0.465 135 R N 1.772 122.346 120.500 0.125 0.000 4.886 135 R HA 0.321 4.660 4.340 -0.001 0.000 0.181 135 R C -0.635 175.693 176.300 0.047 0.000 1.989 135 R CA -0.155 55.976 56.100 0.052 0.000 1.623 135 R CB -0.910 29.406 30.300 0.026 0.000 1.383 135 R HN 0.544 nan 8.270 nan 0.000 0.847 136 A N 0.873 123.725 122.820 0.053 0.000 2.303 136 A HA 0.276 4.595 4.320 -0.001 0.000 0.320 136 A C -0.186 177.409 177.584 0.019 0.000 1.192 136 A CA -0.792 51.259 52.037 0.023 0.000 0.821 136 A CB 1.232 20.235 19.000 0.006 0.000 1.188 136 A HN 0.239 nan 8.150 nan 0.000 0.492 140 R N 1.652 122.156 120.500 0.007 0.000 2.363 140 R HA 0.573 4.912 4.340 -0.001 0.000 0.297 140 R C -1.220 175.121 176.300 0.069 0.000 1.208 140 R CA -0.083 56.033 56.100 0.028 0.000 1.121 140 R CB 1.316 31.631 30.300 0.025 0.000 1.124 140 R HN 0.426 nan 8.270 nan 0.000 0.561 141 Q N 0.913 120.770 119.800 0.095 0.000 2.347 141 Q HA 0.515 4.854 4.340 -0.001 0.000 0.271 141 Q C -0.934 175.287 176.000 0.368 0.000 1.064 141 Q CA -0.690 55.247 55.803 0.224 0.000 0.800 141 Q CB 3.053 31.911 28.738 0.200 0.000 1.304 141 Q HN 0.346 nan 8.270 nan 0.000 0.438 142 S N 1.296 117.259 115.700 0.439 0.000 2.627 142 S HA 0.724 5.194 4.470 -0.001 0.000 0.283 142 S C -1.362 173.393 174.600 0.258 0.000 1.127 142 S CA -0.647 57.773 58.200 0.367 0.000 0.863 142 S CB 1.615 64.910 63.200 0.159 0.000 1.121 142 S HN 0.585 nan 8.310 nan 0.000 0.479 143 I N 2.734 123.291 120.570 -0.022 0.000 2.607 143 I HA 0.715 4.885 4.170 -0.001 0.000 0.290 143 I C -1.895 174.235 176.117 0.021 0.000 1.129 143 I CA -0.780 60.459 61.300 -0.102 0.000 1.042 143 I CB 1.170 38.758 38.000 -0.687 0.000 1.242 143 I HN 0.699 nan 8.210 nan 0.000 0.421 144 F N 5.564 125.388 119.950 -0.210 0.000 2.745 144 F HA 1.021 5.547 4.527 -0.001 0.000 0.316 144 F C -0.568 175.054 175.800 -0.297 0.000 1.155 144 F CA -1.004 56.905 58.000 -0.153 0.000 0.937 144 F CB 1.044 40.075 39.000 0.051 0.000 1.361 144 F HN 0.628 nan 8.300 nan 0.000 0.472 145 G N -0.547 107.970 108.800 -0.472 0.000 2.349 145 G HA2 0.352 4.311 3.960 -0.001 0.000 0.294 145 G HA3 0.352 4.311 3.960 -0.001 0.000 0.294 145 G C -2.599 172.108 174.900 -0.322 0.000 1.380 145 G CA -0.880 43.726 45.100 -0.824 0.000 0.811 145 G HN 1.218 nan 8.290 nan 0.000 0.519 146 H N 0.416 119.234 119.070 -0.420 0.000 2.511 146 H HA 0.615 5.170 4.556 -0.001 0.000 0.328 146 H C 0.407 175.700 175.328 -0.059 0.000 1.044 146 H CA 0.482 56.461 56.048 -0.116 0.000 1.212 146 H CB 1.273 30.956 29.762 -0.132 0.000 1.428 146 H HN 1.063 nan 8.280 nan 0.000 0.483 150 G N 0.793 109.497 108.800 -0.161 0.000 2.414 150 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.215 150 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.215 150 G C 1.387 176.215 174.900 -0.120 0.000 1.188 150 G CA 1.857 46.885 45.100 -0.120 0.000 0.783 150 G HN 0.622 nan 8.290 nan 0.000 0.537 151 H N 0.888 119.883 119.070 -0.126 0.000 2.289 151 H HA -0.083 4.472 4.556 -0.001 0.000 0.294 151 H C 2.585 177.866 175.328 -0.078 0.000 1.095 151 H CA 2.557 58.559 56.048 -0.076 0.000 1.256 151 H CB -0.803 28.968 29.762 0.016 0.000 1.359 151 H HN 0.231 nan 8.280 nan 0.000 0.487 152 G N 1.014 109.551 108.800 -0.439 0.000 2.480 152 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 152 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 152 G C 1.074 175.678 174.900 -0.493 0.000 1.200 152 G CA 1.178 45.922 45.100 -0.593 0.000 0.782 152 G HN 0.813 nan 8.290 nan 0.000 0.554 156 I N 2.845 123.353 120.570 -0.103 0.000 2.226 156 I HA 0.003 4.173 4.170 -0.001 0.000 0.245 156 I C 3.132 179.179 176.117 -0.116 0.000 1.100 156 I CA 1.756 63.027 61.300 -0.049 0.000 1.374 156 I CB -0.380 37.480 38.000 -0.234 0.000 1.057 156 I HN 0.552 nan 8.210 nan 0.000 0.413 157 A N 0.713 123.341 122.820 -0.321 0.000 1.902 157 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 157 A C 2.276 179.795 177.584 -0.108 0.000 1.181 157 A CA 1.418 53.193 52.037 -0.436 0.000 0.623 157 A CB -0.860 17.526 19.000 -1.024 0.000 0.818 157 A HN 0.378 nan 8.150 nan 0.000 0.443 158 L N -0.941 120.298 121.223 0.027 0.000 2.083 158 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 158 L C 2.426 179.392 176.870 0.160 0.000 1.083 158 L CA 1.549 56.505 54.840 0.194 0.000 0.752 158 L CB -0.262 41.910 42.059 0.189 0.000 0.899 158 L HN 0.328 nan 8.230 nan 0.000 0.433 159 K N -0.455 120.012 120.400 0.111 0.000 2.365 159 K HA 0.056 4.376 4.320 -0.001 0.000 0.197 159 K C 0.247 176.944 176.600 0.161 0.000 1.042 159 K CA 0.443 56.795 56.287 0.109 0.000 0.987 159 K CB 0.219 32.763 32.500 0.073 0.000 0.779 159 K HN 0.291 nan 8.250 nan 0.000 0.484 160 N N 0.921 119.746 118.700 0.210 0.000 2.679 160 N HA 0.099 4.838 4.740 -0.001 0.000 0.302 160 N C -2.391 173.309 175.510 0.315 0.000 1.941 160 N CA -0.852 52.340 53.050 0.236 0.000 0.875 160 N CB 1.320 39.981 38.487 0.291 0.000 1.278 160 N HN -0.018 nan 8.380 nan 0.000 0.490 161 P HA -0.134 nan 4.420 nan 0.000 0.216 161 P C 0.948 178.413 177.300 0.276 0.000 1.150 161 P CA 1.385 64.749 63.100 0.438 0.000 0.837 161 P CB 0.528 32.406 31.700 0.296 0.000 0.786 162 E N -0.443 119.837 120.200 0.134 0.000 2.418 162 E HA -0.053 4.296 4.350 -0.001 0.000 0.197 162 E C 2.011 178.597 176.600 -0.023 0.000 1.026 162 E CA 0.493 56.917 56.400 0.040 0.000 0.862 162 E CB -0.357 29.349 29.700 0.009 0.000 0.799 162 E HN 0.393 nan 8.360 nan 0.000 0.518 163 R N -0.732 119.726 120.500 -0.070 0.000 2.254 163 R HA 0.156 4.495 4.340 -0.001 0.000 0.195 163 R C -0.013 175.893 176.300 -0.657 0.000 0.957 163 R CA 0.228 56.080 56.100 -0.414 0.000 1.024 163 R CB 0.409 30.328 30.300 -0.634 0.000 0.952 163 R HN 0.009 nan 8.270 nan 0.000 0.484 164 F N -0.046 119.986 119.950 0.138 0.000 2.547 164 F HA 0.328 4.854 4.527 -0.001 0.000 0.316 164 F C 0.918 176.877 175.800 0.266 0.000 1.121 164 F CA -1.050 57.062 58.000 0.187 0.000 0.911 164 F CB 1.766 40.850 39.000 0.140 0.000 1.179 164 F HN -0.441 nan 8.300 nan 0.000 0.443 165 K N 0.693 121.296 120.400 0.339 0.000 2.167 165 K HA 0.101 4.420 4.320 -0.001 0.000 0.203 165 K C 0.223 176.954 176.600 0.217 0.000 1.052 165 K CA 0.582 56.977 56.287 0.178 0.000 0.956 165 K CB -0.059 32.502 32.500 0.102 0.000 0.735 165 K HN 0.671 nan 8.250 nan 0.000 0.451 166 S N -1.347 114.623 115.700 0.450 0.000 2.596 166 S HA 0.469 4.938 4.470 -0.001 0.000 0.270 166 S C -1.113 173.833 174.600 0.576 0.000 1.155 166 S CA -1.174 57.339 58.200 0.522 0.000 0.827 166 S CB 1.933 65.365 63.200 0.386 0.000 1.130 166 S HN 0.170 nan 8.310 nan 0.000 0.467 167 C N 2.101 121.706 119.300 0.509 0.000 2.686 167 C HA 0.935 5.394 4.460 -0.001 0.000 0.318 167 C C -0.365 174.813 174.990 0.314 0.000 1.160 167 C CA 0.497 59.656 59.018 0.234 0.000 1.396 167 C CB 0.734 28.267 27.740 -0.345 0.000 1.924 167 C HN 1.467 nan 8.230 nan 0.000 0.471 168 S N 3.745 119.643 115.700 0.330 0.000 2.651 168 S HA 0.980 5.450 4.470 -0.001 0.000 0.279 168 S C -0.864 173.823 174.600 0.145 0.000 1.148 168 S CA -0.075 58.182 58.200 0.096 0.000 0.837 168 S CB 1.786 64.868 63.200 -0.196 0.000 1.138 168 S HN 2.244 nan 8.310 nan 0.000 0.478 169 A N 0.505 123.328 122.820 0.005 0.000 2.589 169 A HA 0.729 5.048 4.320 -0.001 0.000 0.296 169 A C -1.806 175.709 177.584 -0.116 0.000 1.062 169 A CA -0.782 51.228 52.037 -0.045 0.000 0.686 169 A CB 0.759 19.737 19.000 -0.037 0.000 1.282 169 A HN 0.729 nan 8.150 nan 0.000 0.404 170 F N 1.604 121.615 119.950 0.103 0.000 2.361 170 F HA 0.550 5.076 4.527 -0.001 0.000 0.364 170 F C 1.141 177.122 175.800 0.303 0.000 1.120 170 F CA 0.558 58.658 58.000 0.168 0.000 1.102 170 F CB 1.692 40.656 39.000 -0.060 0.000 1.183 170 F HN 1.320 nan 8.300 nan 0.000 0.476 171 A N 3.168 126.278 122.820 0.483 0.000 2.610 171 A HA -0.161 4.158 4.320 -0.001 0.000 0.299 171 A C -2.596 175.142 177.584 0.256 0.000 1.487 171 A CA -0.467 51.800 52.037 0.383 0.000 0.743 171 A CB -2.044 17.262 19.000 0.511 0.000 1.070 171 A HN 0.360 nan 8.150 nan 0.000 0.439 172 P HA 0.418 nan 4.420 nan 0.000 0.274 172 P C 0.043 177.387 177.300 0.073 0.000 1.231 172 P CA -0.224 62.908 63.100 0.054 0.000 0.790 172 P CB 0.609 32.276 31.700 -0.055 0.000 0.951 173 I N 2.587 123.205 120.570 0.081 0.000 2.293 173 I HA -0.014 4.155 4.170 -0.001 0.000 0.299 173 I C 1.880 178.020 176.117 0.038 0.000 1.153 173 I CA -0.299 61.061 61.300 0.101 0.000 1.302 173 I CB 0.335 38.373 38.000 0.063 0.000 1.460 173 I HN 0.167 nan 8.210 nan 0.000 0.552 174 V N 2.935 122.837 119.914 -0.021 0.000 2.667 174 V HA 0.097 4.216 4.120 -0.001 0.000 0.252 174 V C 1.216 177.321 176.094 0.017 0.000 1.065 174 V CA 1.171 63.431 62.300 -0.068 0.000 1.083 174 V CB -0.239 31.518 31.823 -0.109 0.000 0.692 174 V HN 0.701 nan 8.190 nan 0.000 0.468 175 A N 1.053 123.888 122.820 0.025 0.000 3.258 175 A HA 0.659 4.979 4.320 -0.001 0.000 0.318 175 A C -1.274 176.337 177.584 0.046 0.000 0.990 175 A CA -0.811 51.257 52.037 0.050 0.000 0.885 175 A CB 0.343 19.367 19.000 0.041 0.000 1.090 175 A HN 0.385 nan 8.150 nan 0.000 0.479 176 P HA -0.104 nan 4.420 nan 0.000 0.225 176 P C 1.242 178.518 177.300 -0.040 0.000 1.148 176 P CA 1.223 64.276 63.100 -0.078 0.000 0.779 176 P CB 0.187 31.711 31.700 -0.295 0.000 0.780 177 S N -0.048 115.701 115.700 0.081 0.000 2.474 177 S HA -0.041 4.428 4.470 -0.001 0.000 0.235 177 S C 1.624 176.352 174.600 0.213 0.000 0.997 177 S CA 1.443 59.794 58.200 0.252 0.000 0.949 177 S CB -0.507 62.885 63.200 0.320 0.000 0.766 177 S HN 0.407 nan 8.310 nan 0.000 0.517 178 S N -0.432 115.339 115.700 0.118 0.000 2.900 178 S HA 0.613 5.082 4.470 -0.001 0.000 0.253 178 S C 0.148 174.794 174.600 0.076 0.000 1.029 178 S CA -0.334 57.923 58.200 0.095 0.000 1.096 178 S CB 0.312 63.560 63.200 0.081 0.000 1.067 178 S HN 0.350 nan 8.310 nan 0.000 0.610 179 A N 2.422 125.292 122.820 0.084 0.000 2.327 179 A HA 0.533 4.852 4.320 -0.001 0.000 0.283 179 A C 1.226 178.882 177.584 0.120 0.000 1.127 179 A CA -0.101 52.008 52.037 0.119 0.000 0.810 179 A CB 0.366 19.513 19.000 0.246 0.000 1.066 179 A HN 0.353 nan 8.150 nan 0.000 0.492 180 D N 1.811 122.244 120.400 0.054 0.000 2.104 180 D HA -0.238 4.401 4.640 -0.001 0.000 0.194 180 D C 1.228 177.583 176.300 0.092 0.000 0.994 180 D CA 1.987 55.999 54.000 0.019 0.000 0.830 180 D CB -0.522 40.241 40.800 -0.062 0.000 0.959 180 D HN 0.776 nan 8.370 nan 0.000 0.452 181 W N 1.321 122.541 121.300 -0.133 0.000 3.047 181 W HA 0.390 5.049 4.660 -0.001 0.000 0.250 181 W C 1.317 177.691 176.519 -0.242 0.000 1.314 181 W CA 0.317 57.539 57.345 -0.205 0.000 1.540 181 W CB -1.510 27.818 29.460 -0.219 0.000 1.127 181 W HN 0.204 nan 8.180 nan 0.000 0.679 182 S N -1.274 114.403 115.700 -0.037 0.000 2.619 182 S HA 0.037 4.506 4.470 -0.001 0.000 0.238 182 S C 1.550 175.791 174.600 -0.598 0.000 1.068 182 S CA 0.400 58.251 58.200 -0.581 0.000 0.926 182 S CB -0.107 62.769 63.200 -0.540 0.000 0.864 182 S HN 0.207 nan 8.310 nan 0.000 0.493 183 E N 2.743 122.766 120.200 -0.294 0.000 2.058 183 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 183 E C -0.699 175.686 176.600 -0.359 0.000 0.997 183 E CA 1.800 58.051 56.400 -0.249 0.000 0.801 183 E CB -0.630 29.069 29.700 -0.001 0.000 0.746 183 E HN 0.495 nan 8.360 nan 0.000 0.450 184 P HA -0.098 nan 4.420 nan 0.000 0.221 184 P C 0.932 177.930 177.300 -0.503 0.000 1.150 184 P CA 1.568 64.486 63.100 -0.304 0.000 0.800 184 P CB 0.032 31.593 31.700 -0.231 0.000 0.787 185 A N 0.340 122.758 122.820 -0.670 0.000 1.898 185 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 185 A C 2.390 179.441 177.584 -0.888 0.000 1.181 185 A CA 1.150 52.654 52.037 -0.888 0.000 0.620 185 A CB -1.566 16.819 19.000 -1.025 0.000 0.819 185 A HN 0.109 nan 8.150 nan 0.000 0.442 186 L N -0.791 119.857 121.223 -0.959 0.000 2.083 186 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 186 L C 2.625 178.830 176.870 -1.109 0.000 1.083 186 L CA 1.876 56.020 54.840 -1.161 0.000 0.752 186 L CB -0.427 40.639 42.059 -1.655 0.000 0.899 186 L HN 0.620 nan 8.230 nan 0.000 0.433 187 E N 0.502 120.214 120.200 -0.813 0.000 2.047 187 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 187 E C 2.153 178.647 176.600 -0.176 0.000 0.987 187 E CA 1.240 57.534 56.400 -0.177 0.000 0.799 187 E CB 0.155 29.889 29.700 0.056 0.000 0.752 187 E HN 0.335 nan 8.360 nan 0.000 0.449 188 K N -0.544 119.633 120.400 -0.371 0.000 2.025 188 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 188 K C 2.174 178.589 176.600 -0.309 0.000 1.049 188 K CA 1.579 57.651 56.287 -0.357 0.000 0.933 188 K CB -0.294 31.823 32.500 -0.639 0.000 0.714 188 K HN 0.321 nan 8.250 nan 0.000 0.438 189 Y N 0.517 120.551 120.300 -0.445 0.000 2.263 189 Y HA -0.074 4.475 4.550 -0.001 0.000 0.292 189 Y C 1.977 177.782 175.900 -0.158 0.000 1.130 189 Y CA 0.471 58.362 58.100 -0.347 0.000 1.179 189 Y CB 0.198 38.375 38.460 -0.472 0.000 0.998 189 Y HN -0.055 nan 8.280 nan 0.000 0.532 190 L N -1.485 119.719 121.223 -0.031 0.000 2.781 190 L HA 0.420 4.759 4.340 -0.001 0.000 0.245 190 L C 0.678 177.671 176.870 0.205 0.000 1.118 190 L CA 0.199 55.076 54.840 0.062 0.000 0.918 190 L CB 0.635 42.689 42.059 -0.008 0.000 1.246 190 L HN 0.254 nan 8.230 nan 0.000 0.526 191 G N -0.078 108.841 108.800 0.200 0.000 2.603 191 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.686 191 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.686 191 G C 0.365 175.471 174.900 0.343 0.000 1.286 191 G CA -0.290 44.946 45.100 0.228 0.000 0.871 191 G HN 0.027 nan 8.290 nan 0.000 0.568 192 A N -0.718 122.218 122.820 0.193 0.000 2.066 192 A HA 0.316 4.636 4.320 -0.001 0.000 0.218 192 A C 1.204 178.780 177.584 -0.014 0.000 1.157 192 A CA 2.019 54.132 52.037 0.126 0.000 0.670 192 A CB -0.178 18.856 19.000 0.057 0.000 0.804 192 A HN 1.025 nan 8.150 nan 0.000 0.453 193 D N -0.143 120.254 120.400 -0.004 0.000 2.352 193 D HA 0.217 4.857 4.640 -0.001 0.000 0.245 193 D C 1.099 177.202 176.300 -0.328 0.000 1.224 193 D CA -0.124 53.802 54.000 -0.124 0.000 0.879 193 D CB 0.325 41.103 40.800 -0.036 0.000 1.057 193 D HN 0.227 nan 8.370 nan 0.000 0.491 194 R N 2.855 122.950 120.500 -0.675 0.000 2.285 194 R HA -0.066 4.274 4.340 -0.001 0.000 0.213 194 R C 1.838 177.829 176.300 -0.515 0.000 1.068 194 R CA 0.814 56.194 56.100 -1.199 0.000 1.004 194 R CB 0.041 29.702 30.300 -1.065 0.000 0.873 194 R HN 0.459 nan 8.270 nan 0.000 0.467 195 A N 1.285 123.960 122.820 -0.242 0.000 1.940 195 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 195 A C 2.304 179.906 177.584 0.030 0.000 1.176 195 A CA 1.728 53.716 52.037 -0.081 0.000 0.631 195 A CB -0.419 18.550 19.000 -0.052 0.000 0.814 195 A HN 0.380 nan 8.150 nan 0.000 0.446 196 A N -1.741 121.145 122.820 0.109 0.000 2.066 196 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 196 A C 1.694 179.534 177.584 0.427 0.000 1.157 196 A CA 1.037 53.223 52.037 0.248 0.000 0.670 196 A CB -0.682 18.487 19.000 0.281 0.000 0.804 196 A HN 0.723 nan 8.150 nan 0.000 0.453 197 W N 0.371 121.727 121.300 0.093 0.000 2.519 197 W HA 0.077 4.737 4.660 -0.001 0.000 0.266 197 W C 2.056 178.636 176.519 0.101 0.000 1.253 197 W CA 0.155 57.576 57.345 0.126 0.000 1.274 197 W CB -0.604 28.885 29.460 0.050 0.000 1.114 197 W HN 0.334 nan 8.180 nan 0.000 0.596 198 R N 0.298 120.944 120.500 0.244 0.000 2.193 198 R HA -0.070 4.270 4.340 -0.001 0.000 0.229 198 R C 1.871 178.186 176.300 0.026 0.000 1.110 198 R CA 0.748 56.917 56.100 0.115 0.000 0.988 198 R CB -0.209 30.123 30.300 0.054 0.000 0.871 198 R HN 0.032 nan 8.270 nan 0.000 0.458 199 R N -0.274 120.178 120.500 -0.081 0.000 2.299 199 R HA -0.008 4.331 4.340 -0.001 0.000 0.197 199 R C 0.295 176.260 176.300 -0.558 0.000 0.971 199 R CA 0.783 56.664 56.100 -0.366 0.000 1.030 199 R CB 0.249 30.196 30.300 -0.589 0.000 0.932 199 R HN 0.366 nan 8.270 nan 0.000 0.477 200 Y N -0.289 120.040 120.300 0.050 0.000 2.699 200 Y HA 0.291 4.840 4.550 -0.001 0.000 0.282 200 Y C -0.198 175.820 175.900 0.196 0.000 1.058 200 Y CA -0.717 57.442 58.100 0.098 0.000 1.194 200 Y CB 0.866 39.371 38.460 0.075 0.000 1.193 200 Y HN -0.185 nan 8.280 nan 0.000 0.562 201 D N 0.220 120.751 120.400 0.218 0.000 2.763 201 D HA 0.343 4.982 4.640 -0.001 0.000 0.235 201 D C 0.569 176.949 176.300 0.133 0.000 1.334 201 D CA 0.034 54.149 54.000 0.192 0.000 0.950 201 D CB 2.029 42.932 40.800 0.171 0.000 1.433 201 D HN 0.225 nan 8.370 nan 0.000 0.580 202 A N 2.743 125.633 122.820 0.116 0.000 1.917 202 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 202 A C 2.209 179.919 177.584 0.210 0.000 1.182 202 A CA 1.600 53.681 52.037 0.073 0.000 0.633 202 A CB -0.530 18.379 19.000 -0.151 0.000 0.819 202 A HN 0.754 nan 8.150 nan 0.000 0.448 203 C N -1.101 118.324 119.300 0.208 0.000 2.476 203 C HA -0.015 4.444 4.460 -0.001 0.000 0.278 203 C C 3.246 178.298 174.990 0.102 0.000 1.274 203 C CA 1.080 60.207 59.018 0.180 0.000 1.713 203 C CB -1.209 26.613 27.740 0.138 0.000 2.039 203 C HN 0.622 nan 8.230 nan 0.000 0.484 204 S N 1.312 117.069 115.700 0.095 0.000 2.370 204 S HA -0.149 4.320 4.470 -0.001 0.000 0.226 204 S C 1.735 176.370 174.600 0.058 0.000 1.033 204 S CA 1.358 59.599 58.200 0.069 0.000 1.011 204 S CB -0.479 62.769 63.200 0.080 0.000 0.852 204 S HN 0.534 nan 8.310 nan 0.000 0.457 205 L N 1.001 122.265 121.223 0.069 0.000 1.989 205 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 205 L C 2.398 179.313 176.870 0.075 0.000 1.071 205 L CA 1.108 55.984 54.840 0.060 0.000 0.749 205 L CB -0.696 41.401 42.059 0.063 0.000 0.890 205 L HN 0.194 nan 8.230 nan 0.000 0.431 206 V N -0.306 119.666 119.914 0.096 0.000 2.332 206 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 206 V C 2.360 178.471 176.094 0.029 0.000 1.055 206 V CA 1.980 64.320 62.300 0.067 0.000 1.038 206 V CB -0.569 31.260 31.823 0.009 0.000 0.651 206 V HN 0.476 nan 8.190 nan 0.000 0.450 207 E N 0.009 120.222 120.200 0.021 0.000 2.085 207 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 207 E C 1.570 178.181 176.600 0.017 0.000 0.994 207 E CA 1.462 57.869 56.400 0.012 0.000 0.801 207 E CB -0.196 29.513 29.700 0.015 0.000 0.743 207 E HN 0.599 nan 8.360 nan 0.000 0.453 208 D N -1.044 119.370 120.400 0.024 0.000 2.336 208 D HA 0.044 4.683 4.640 -0.001 0.000 0.229 208 D C 0.979 177.295 176.300 0.026 0.000 1.061 208 D CA 0.836 54.848 54.000 0.020 0.000 0.875 208 D CB 0.650 41.460 40.800 0.016 0.000 0.904 208 D HN 0.344 nan 8.370 nan 0.000 0.525 209 G N 0.075 108.895 108.800 0.034 0.000 2.159 209 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.227 209 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.227 209 G C 0.527 175.464 174.900 0.061 0.000 0.986 209 G CA -0.001 45.123 45.100 0.041 0.000 0.651 209 G HN 0.588 nan 8.290 nan 0.000 0.523 210 A N 0.172 123.038 122.820 0.077 0.000 2.407 210 A HA 0.764 5.084 4.320 -0.001 0.000 0.248 210 A C 0.659 178.340 177.584 0.160 0.000 1.082 210 A CA 0.321 52.426 52.037 0.114 0.000 0.785 210 A CB 0.458 19.529 19.000 0.118 0.000 1.020 210 A HN 0.421 nan 8.150 nan 0.000 0.489 211 R N -0.061 120.557 120.500 0.197 0.000 2.808 211 R HA 0.697 5.036 4.340 -0.001 0.000 0.272 211 R C -1.839 174.678 176.300 0.361 0.000 0.995 211 R CA -0.517 55.730 56.100 0.245 0.000 0.917 211 R CB 1.684 32.073 30.300 0.147 0.000 1.217 211 R HN 0.713 nan 8.270 nan 0.000 0.471 212 F N 1.263 121.338 119.950 0.209 0.000 2.641 212 F HA 0.399 4.926 4.527 -0.001 0.000 0.308 212 F C -1.886 173.938 175.800 0.040 0.000 1.105 212 F CA -2.052 56.009 58.000 0.102 0.000 0.964 212 F CB 2.088 41.131 39.000 0.073 0.000 1.294 212 F HN 0.250 nan 8.300 nan 0.000 0.442 213 P HA -0.090 nan 4.420 nan 0.000 0.214 213 P C -1.137 176.095 177.300 -0.112 0.000 1.163 213 P CA 1.566 64.464 63.100 -0.335 0.000 0.889 213 P CB 0.124 31.542 31.700 -0.471 0.000 0.790 214 E N -3.160 116.963 120.200 -0.128 0.000 2.416 214 E HA 0.493 4.843 4.350 -0.001 0.000 0.280 214 E C -1.516 175.137 176.600 0.089 0.000 1.055 214 E CA -0.848 55.638 56.400 0.144 0.000 0.825 214 E CB 0.560 30.372 29.700 0.186 0.000 1.312 214 E HN -0.145 nan 8.360 nan 0.000 0.452 215 F N 0.750 120.954 119.950 0.424 0.000 2.556 215 F HA 0.446 4.973 4.527 -0.001 0.000 0.314 215 F C -0.862 174.940 175.800 0.004 0.000 1.106 215 F CA -1.153 57.005 58.000 0.264 0.000 0.911 215 F CB 2.064 41.172 39.000 0.180 0.000 1.190 215 F HN 0.414 nan 8.300 nan 0.000 0.448 216 L N 4.984 126.042 121.223 -0.276 0.000 2.272 216 L HA 0.656 4.995 4.340 -0.001 0.000 0.289 216 L C -1.075 175.552 176.870 -0.404 0.000 1.032 216 L CA -0.276 54.089 54.840 -0.792 0.000 0.810 216 L CB 0.499 41.366 42.059 -1.988 0.000 1.205 216 L HN 0.483 nan 8.230 nan 0.000 0.422 217 I N 4.701 125.129 120.570 -0.236 0.000 2.418 217 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 217 I C -0.858 175.225 176.117 -0.057 0.000 1.008 217 I CA -0.602 60.633 61.300 -0.108 0.000 1.104 217 I CB 1.641 39.617 38.000 -0.041 0.000 1.264 217 I HN 0.500 nan 8.210 nan 0.000 0.438 218 D N 5.401 125.832 120.400 0.051 0.000 2.193 218 D HA 0.398 5.038 4.640 -0.001 0.000 0.244 218 D C -0.633 175.933 176.300 0.444 0.000 1.064 218 D CA -0.218 53.921 54.000 0.231 0.000 0.845 218 D CB 2.202 43.156 40.800 0.257 0.000 1.148 218 D HN 0.327 nan 8.370 nan 0.000 0.464 219 Q N 0.699 120.702 119.800 0.337 0.000 2.271 219 Q HA 0.528 4.868 4.340 -0.001 0.000 0.268 219 Q C -0.739 175.237 176.000 -0.039 0.000 1.021 219 Q CA -0.803 55.093 55.803 0.156 0.000 0.802 219 Q CB 1.788 30.586 28.738 0.100 0.000 1.282 219 Q HN 0.452 nan 8.270 nan 0.000 0.431 220 G N 2.891 111.422 108.800 -0.448 0.000 2.403 220 G HA2 0.196 4.156 3.960 -0.001 0.000 0.259 220 G HA3 0.196 4.156 3.960 -0.001 0.000 0.259 220 G C 0.032 174.914 174.900 -0.031 0.000 1.244 220 G CA -0.422 44.510 45.100 -0.282 0.000 0.849 220 G HN 0.792 nan 8.290 nan 0.000 0.532 221 K N 1.760 122.198 120.400 0.064 0.000 2.288 221 K HA -0.001 4.318 4.320 -0.001 0.000 0.201 221 K C 2.149 178.778 176.600 0.048 0.000 1.048 221 K CA 1.027 57.355 56.287 0.068 0.000 0.956 221 K CB 0.264 32.811 32.500 0.079 0.000 0.746 221 K HN 0.466 nan 8.250 nan 0.000 0.461 222 A N 1.417 124.261 122.820 0.040 0.000 2.337 222 A HA -0.015 4.304 4.320 -0.001 0.000 0.227 222 A C 0.055 177.640 177.584 0.001 0.000 1.259 222 A CA -0.202 51.844 52.037 0.015 0.000 0.870 222 A CB -0.032 18.974 19.000 0.012 0.000 0.927 222 A HN 0.087 nan 8.150 nan 0.000 0.497 223 D N 0.870 121.279 120.400 0.014 0.000 2.401 223 D HA 0.064 4.704 4.640 -0.001 0.000 0.254 223 D C 1.466 177.717 176.300 -0.082 0.000 1.192 223 D CA 0.816 54.837 54.000 0.036 0.000 0.885 223 D CB 1.049 41.925 40.800 0.127 0.000 1.147 223 D HN 0.290 nan 8.370 nan 0.000 0.478 224 S N 3.145 118.676 115.700 -0.282 0.000 2.474 224 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 224 S C 1.543 175.789 174.600 -0.591 0.000 0.997 224 S CA 0.463 58.373 58.200 -0.484 0.000 0.949 224 S CB -0.389 62.425 63.200 -0.645 0.000 0.766 224 S HN 0.510 nan 8.310 nan 0.000 0.517 225 F N 0.593 120.422 119.950 -0.202 0.000 2.765 225 F HA 0.395 4.922 4.527 -0.001 0.000 0.302 225 F C 1.716 177.379 175.800 -0.229 0.000 1.111 225 F CA -0.543 57.228 58.000 -0.382 0.000 1.359 225 F CB -0.213 38.364 39.000 -0.707 0.000 1.097 225 F HN 0.178 nan 8.300 nan 0.000 0.577 226 L N 0.703 121.945 121.223 0.032 0.000 1.971 226 L HA -0.209 4.130 4.340 -0.001 0.000 0.215 226 L C 2.347 179.287 176.870 0.117 0.000 1.072 226 L CA 2.046 56.940 54.840 0.091 0.000 0.758 226 L CB -0.551 41.585 42.059 0.128 0.000 0.889 226 L HN -0.016 nan 8.230 nan 0.000 0.433 227 E N -0.162 120.124 120.200 0.143 0.000 2.106 227 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 227 E C 2.124 178.814 176.600 0.151 0.000 0.984 227 E CA 1.349 57.892 56.400 0.239 0.000 0.806 227 E CB -0.034 29.752 29.700 0.143 0.000 0.750 227 E HN 0.597 nan 8.360 nan 0.000 0.458 228 K N -1.284 119.125 120.400 0.015 0.000 2.399 228 K HA 0.171 4.490 4.320 -0.001 0.000 0.196 228 K C 1.772 178.299 176.600 -0.120 0.000 1.103 228 K CA 0.547 56.812 56.287 -0.035 0.000 0.986 228 K CB 0.962 33.421 32.500 -0.068 0.000 0.952 228 K HN 0.048 nan 8.250 nan 0.000 0.541 229 G N 0.166 108.837 108.800 -0.215 0.000 2.784 229 G HA2 0.098 4.057 3.960 -0.001 0.000 0.208 229 G HA3 0.098 4.057 3.960 -0.001 0.000 0.208 229 G C 1.203 176.208 174.900 0.175 0.000 1.120 229 G CA -0.010 44.917 45.100 -0.288 0.000 0.774 229 G HN -0.042 nan 8.290 nan 0.000 0.528 230 L N -1.417 119.838 121.223 0.053 0.000 2.590 230 L HA 0.368 4.708 4.340 -0.001 0.000 0.181 230 L C 0.854 177.593 176.870 -0.218 0.000 1.134 230 L CA -0.389 54.480 54.840 0.047 0.000 0.850 230 L CB 0.073 42.198 42.059 0.111 0.000 1.172 230 L HN -0.033 nan 8.230 nan 0.000 0.498 231 R N 0.413 120.588 120.500 -0.542 0.000 3.127 231 R HA -0.143 4.196 4.340 -0.001 0.000 0.247 231 R C -2.017 173.579 176.300 -1.173 0.000 0.896 231 R CA 0.189 55.432 56.100 -1.428 0.000 0.624 231 R CB -1.418 28.332 30.300 -0.917 0.000 1.154 231 R HN 0.319 nan 8.270 nan 0.000 0.474 232 P HA -0.191 nan 4.420 nan 0.000 0.222 232 P C 1.079 178.299 177.300 -0.132 0.000 1.147 232 P CA 1.400 64.337 63.100 -0.273 0.000 0.790 232 P CB -0.138 31.521 31.700 -0.069 0.000 0.780 233 W N 0.176 121.526 121.300 0.083 0.000 2.392 233 W HA -0.012 4.647 4.660 -0.001 0.000 0.279 233 W C 1.858 178.418 176.519 0.067 0.000 1.225 233 W CA 0.205 57.589 57.345 0.064 0.000 1.233 233 W CB -2.003 27.482 29.460 0.041 0.000 1.122 233 W HN -0.210 nan 8.180 nan 0.000 0.561 234 L N -0.469 120.698 121.223 -0.093 0.000 2.131 234 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 234 L C 2.498 179.410 176.870 0.071 0.000 1.092 234 L CA 1.397 56.255 54.840 0.030 0.000 0.759 234 L CB -0.863 41.161 42.059 -0.057 0.000 0.903 234 L HN 0.028 nan 8.230 nan 0.000 0.435 235 F N 0.767 120.667 119.950 -0.084 0.000 2.293 235 F HA -0.130 4.397 4.527 -0.001 0.000 0.297 235 F C 2.450 178.232 175.800 -0.029 0.000 1.089 235 F CA 1.235 59.188 58.000 -0.079 0.000 1.377 235 F CB -0.020 38.895 39.000 -0.141 0.000 1.051 235 F HN 0.028 nan 8.300 nan 0.000 0.511 236 E N 0.190 120.422 120.200 0.053 0.000 2.085 236 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 236 E C 2.045 178.621 176.600 -0.039 0.000 0.994 236 E CA 1.825 58.234 56.400 0.015 0.000 0.801 236 E CB -0.087 29.686 29.700 0.121 0.000 0.743 236 E HN 0.549 nan 8.360 nan 0.000 0.453 237 E N -0.158 120.049 120.200 0.011 0.000 2.072 237 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 237 E C 2.021 178.581 176.600 -0.066 0.000 0.985 237 E CA 0.828 57.231 56.400 0.004 0.000 0.801 237 E CB -0.120 29.620 29.700 0.067 0.000 0.750 237 E HN 0.301 nan 8.360 nan 0.000 0.452 238 A N 1.717 124.459 122.820 -0.131 0.000 1.940 238 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 238 A C 2.256 179.699 177.584 -0.234 0.000 1.176 238 A CA 1.448 53.379 52.037 -0.177 0.000 0.631 238 A CB -0.834 18.043 19.000 -0.204 0.000 0.814 238 A HN 0.430 nan 8.150 nan 0.000 0.446 239 I N -3.474 116.884 120.570 -0.353 0.000 3.578 239 I HA 0.117 4.287 4.170 -0.001 0.000 0.295 239 I C 0.099 176.143 176.117 -0.122 0.000 1.280 239 I CA -0.085 61.048 61.300 -0.278 0.000 1.347 239 I CB -0.127 37.646 38.000 -0.378 0.000 1.051 239 I HN -0.057 nan 8.210 nan 0.000 0.460 240 K N 2.719 123.064 120.400 -0.091 0.000 2.484 240 K HA 0.211 4.530 4.320 -0.001 0.000 0.280 240 K C 1.113 177.695 176.600 -0.030 0.000 1.013 240 K CA 0.896 57.158 56.287 -0.042 0.000 1.029 240 K CB 0.366 32.851 32.500 -0.024 0.000 0.902 240 K HN 0.536 nan 8.250 nan 0.000 0.481 241 G N 1.824 110.615 108.800 -0.015 0.000 2.176 241 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.253 241 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.253 241 G C 0.245 175.142 174.900 -0.005 0.000 0.979 241 G CA 0.602 45.697 45.100 -0.008 0.000 0.641 241 G HN 0.736 nan 8.290 nan 0.000 0.530 242 T N -3.239 111.310 114.554 -0.008 0.000 2.949 242 T HA 0.645 4.994 4.350 -0.001 0.000 0.287 242 T C 0.313 175.025 174.700 0.019 0.000 1.034 242 T CA 0.113 62.217 62.100 0.006 0.000 1.018 242 T CB 2.096 70.966 68.868 0.003 0.000 1.135 242 T HN -0.172 nan 8.240 nan 0.000 0.532 243 D N 0.346 120.765 120.400 0.032 0.000 2.340 243 D HA 0.211 4.850 4.640 -0.001 0.000 0.220 243 D C 0.519 176.858 176.300 0.064 0.000 1.039 243 D CA 0.068 54.090 54.000 0.036 0.000 0.866 243 D CB -0.162 40.652 40.800 0.023 0.000 0.913 243 D HN 0.576 nan 8.370 nan 0.000 0.523 244 I N 1.432 122.060 120.570 0.096 0.000 2.662 244 I HA 0.029 4.198 4.170 -0.001 0.000 0.285 244 I C 1.376 177.604 176.117 0.185 0.000 1.161 244 I CA -0.005 61.406 61.300 0.185 0.000 1.415 244 I CB 0.591 38.747 38.000 0.260 0.000 1.385 244 I HN -0.148 nan 8.210 nan 0.000 0.552 245 G N 6.939 115.864 108.800 0.209 0.000 2.403 245 G HA2 0.469 4.428 3.960 -0.001 0.000 0.259 245 G HA3 0.469 4.428 3.960 -0.001 0.000 0.259 245 G C -1.007 174.090 174.900 0.328 0.000 1.244 245 G CA -0.338 44.888 45.100 0.210 0.000 0.849 245 G HN 0.442 nan 8.290 nan 0.000 0.532 246 L N 1.449 122.828 121.223 0.261 0.000 2.409 246 L HA 0.632 4.972 4.340 -0.001 0.000 0.272 246 L C -0.147 176.837 176.870 0.190 0.000 0.980 246 L CA -0.402 54.608 54.840 0.282 0.000 0.826 246 L CB 2.466 44.679 42.059 0.257 0.000 1.268 246 L HN 0.371 nan 8.230 nan 0.000 0.407 247 T N 6.315 120.956 114.554 0.146 0.000 2.947 247 T HA 0.450 4.799 4.350 -0.001 0.000 0.337 247 T C -0.745 173.937 174.700 -0.031 0.000 1.139 247 T CA -0.109 62.018 62.100 0.046 0.000 0.992 247 T CB 0.279 69.154 68.868 0.012 0.000 1.043 247 T HN 0.456 nan 8.240 nan 0.000 0.498 248 L N 5.004 126.234 121.223 0.012 0.000 2.272 248 L HA 0.612 4.951 4.340 -0.001 0.000 0.289 248 L C -0.078 176.762 176.870 -0.050 0.000 1.032 248 L CA -0.123 54.715 54.840 -0.003 0.000 0.810 248 L CB 0.419 42.512 42.059 0.056 0.000 1.205 248 L HN 0.442 nan 8.230 nan 0.000 0.422 252 D N 2.664 123.256 120.400 0.320 0.000 2.525 252 D HA 0.002 4.641 4.640 -0.001 0.000 0.235 252 D C 1.029 177.456 176.300 0.211 0.000 1.137 252 D CA 0.795 54.924 54.000 0.216 0.000 0.868 252 D CB 0.874 41.771 40.800 0.161 0.000 1.180 252 D HN 0.629 nan 8.370 nan 0.000 0.465 253 R N -0.001 120.550 120.500 0.085 0.000 3.870 253 R HA -0.263 4.077 4.340 -0.001 0.000 0.463 253 R C -0.173 176.068 176.300 -0.099 0.000 0.790 253 R CA 1.084 57.159 56.100 -0.041 0.000 1.576 253 R CB -1.642 28.581 30.300 -0.128 0.000 2.233 253 R HN 0.457 nan 8.270 nan 0.000 0.463 254 Y N 2.422 122.793 120.300 0.119 0.000 2.319 254 Y HA 0.120 4.669 4.550 -0.001 0.000 0.328 254 Y C 1.269 177.150 175.900 -0.032 0.000 1.133 254 Y CA -0.060 58.107 58.100 0.111 0.000 1.265 254 Y CB 0.637 39.246 38.460 0.248 0.000 1.218 254 Y HN 0.131 nan 8.280 nan 0.000 0.508 255 D N -0.629 119.872 120.400 0.168 0.000 2.541 255 D HA 0.092 4.732 4.640 -0.001 0.000 0.276 255 D C 0.529 176.918 176.300 0.148 0.000 1.190 255 D CA -0.226 53.847 54.000 0.122 0.000 1.095 255 D CB 0.033 40.927 40.800 0.156 0.000 1.173 255 D HN 0.606 nan 8.370 nan 0.000 0.604 256 H N -1.490 117.698 119.070 0.195 0.000 2.551 256 H HA 0.214 4.770 4.556 -0.001 0.000 0.266 256 H C 0.417 175.992 175.328 0.412 0.000 0.964 256 H CA 0.565 56.839 56.048 0.377 0.000 1.180 256 H CB 0.005 30.074 29.762 0.511 0.000 1.408 256 H HN 0.356 nan 8.280 nan 0.000 0.563 257 S N -1.415 114.498 115.700 0.356 0.000 2.641 257 S HA -0.053 4.416 4.470 -0.001 0.000 0.261 257 S C 0.900 175.474 174.600 -0.043 0.000 1.257 257 S CA -0.543 57.794 58.200 0.228 0.000 0.983 257 S CB 0.156 63.573 63.200 0.362 0.000 0.990 257 S HN 0.306 nan 8.310 nan 0.000 0.572 258 Y N -0.250 119.967 120.300 -0.139 0.000 2.616 258 Y HA 0.041 4.590 4.550 -0.001 0.000 0.296 258 Y C 1.680 177.401 175.900 -0.298 0.000 1.154 258 Y CA 0.805 58.714 58.100 -0.318 0.000 1.325 258 Y CB -0.716 37.518 38.460 -0.376 0.000 1.007 258 Y HN 0.687 nan 8.280 nan 0.000 0.542 259 Y N -2.042 118.325 120.300 0.111 0.000 2.200 259 Y HA -0.285 4.264 4.550 -0.001 0.000 0.290 259 Y C 2.324 178.338 175.900 0.190 0.000 1.137 259 Y CA 1.624 59.800 58.100 0.127 0.000 1.163 259 Y CB -0.627 37.922 38.460 0.148 0.000 0.988 259 Y HN 0.220 nan 8.280 nan 0.000 0.518 260 F N 0.213 120.309 119.950 0.243 0.000 2.128 260 F HA -0.148 4.379 4.527 -0.001 0.000 0.295 260 F C 1.925 177.723 175.800 -0.003 0.000 1.100 260 F CA 1.369 59.509 58.000 0.233 0.000 1.260 260 F CB -0.414 38.763 39.000 0.295 0.000 1.009 260 F HN -0.108 nan 8.300 nan 0.000 0.476 261 I N 0.867 121.045 120.570 -0.654 0.000 2.179 261 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 261 I C 2.748 178.450 176.117 -0.693 0.000 1.088 261 I CA 1.621 62.239 61.300 -1.138 0.000 1.357 261 I CB -0.826 36.296 38.000 -1.464 0.000 1.051 261 I HN 0.340 nan 8.210 nan 0.000 0.409 262 S N -0.223 115.246 115.700 -0.385 0.000 2.399 262 S HA -0.188 4.281 4.470 -0.001 0.000 0.231 262 S C 1.980 176.452 174.600 -0.214 0.000 1.022 262 S CA 1.804 59.867 58.200 -0.230 0.000 0.983 262 S CB -1.051 62.059 63.200 -0.150 0.000 0.803 262 S HN 0.389 nan 8.310 nan 0.000 0.480 263 T N 1.492 115.880 114.554 -0.275 0.000 2.746 263 T HA 0.145 4.495 4.350 -0.001 0.000 0.267 263 T C 0.420 174.731 174.700 -0.647 0.000 1.039 263 T CA 1.049 62.861 62.100 -0.480 0.000 1.142 263 T CB -0.356 68.109 68.868 -0.672 0.000 0.866 263 T HN 0.423 nan 8.240 nan 0.000 0.444 267 D N 0.518 121.059 120.400 0.235 0.000 2.104 267 D HA -0.127 4.512 4.640 -0.001 0.000 0.194 267 D C 1.775 178.185 176.300 0.183 0.000 0.994 267 D CA 1.185 55.316 54.000 0.219 0.000 0.830 267 D CB -0.242 40.715 40.800 0.262 0.000 0.959 267 D HN 0.495 nan 8.370 nan 0.000 0.452 268 H N 0.054 119.190 119.070 0.110 0.000 2.357 268 H HA 0.017 4.572 4.556 -0.001 0.000 0.301 268 H C 2.447 177.818 175.328 0.072 0.000 1.082 268 H CA 0.531 56.587 56.048 0.013 0.000 1.342 268 H CB 0.056 29.886 29.762 0.113 0.000 1.389 268 H HN 0.127 nan 8.280 nan 0.000 0.511 269 L N 0.791 122.171 121.223 0.262 0.000 2.046 269 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 269 L C 2.504 179.457 176.870 0.138 0.000 1.077 269 L CA 1.361 56.305 54.840 0.173 0.000 0.747 269 L CB -0.288 41.872 42.059 0.169 0.000 0.896 269 L HN 0.193 nan 8.230 nan 0.000 0.432 270 K N -0.799 119.679 120.400 0.130 0.000 2.057 270 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 270 K C 2.001 178.649 176.600 0.081 0.000 1.050 270 K CA 1.520 57.863 56.287 0.093 0.000 0.935 270 K CB -0.366 32.188 32.500 0.090 0.000 0.715 270 K HN 0.412 nan 8.250 nan 0.000 0.439 271 W N 2.346 123.558 121.300 -0.146 0.000 2.318 271 W HA -0.271 4.388 4.660 -0.001 0.000 0.313 271 W C 1.615 177.960 176.519 -0.290 0.000 1.221 271 W CA 1.737 58.922 57.345 -0.266 0.000 1.266 271 W CB -0.413 28.783 29.460 -0.440 0.000 1.150 271 W HN 0.269 nan 8.180 nan 0.000 0.496 272 H N 0.045 119.210 119.070 0.159 0.000 2.357 272 H HA -0.058 4.497 4.556 -0.001 0.000 0.301 272 H C 2.441 177.755 175.328 -0.024 0.000 1.082 272 H CA 1.914 57.984 56.048 0.036 0.000 1.342 272 H CB -1.068 28.671 29.762 -0.039 0.000 1.389 272 H HN 0.203 nan 8.280 nan 0.000 0.511 273 A N 1.175 124.050 122.820 0.092 0.000 1.972 273 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 273 A C 2.379 179.957 177.584 -0.010 0.000 1.169 273 A CA 1.781 53.846 52.037 0.045 0.000 0.635 273 A CB -0.432 18.596 19.000 0.048 0.000 0.810 273 A HN 0.562 nan 8.150 nan 0.000 0.446 274 E N -0.334 119.830 120.200 -0.059 0.000 2.072 274 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 274 E C 2.046 178.557 176.600 -0.147 0.000 0.985 274 E CA 1.183 57.514 56.400 -0.114 0.000 0.801 274 E CB -0.070 29.530 29.700 -0.167 0.000 0.750 274 E HN 0.592 nan 8.360 nan 0.000 0.452 275 R N -0.279 120.112 120.500 -0.183 0.000 2.246 275 R HA 0.141 4.481 4.340 -0.001 0.000 0.199 275 R C 2.328 178.590 176.300 -0.063 0.000 0.984 275 R CA 0.168 56.164 56.100 -0.172 0.000 1.015 275 R CB 0.092 30.234 30.300 -0.264 0.000 0.930 275 R HN 0.213 nan 8.270 nan 0.000 0.475 276 L N -0.007 121.209 121.223 -0.012 0.000 2.093 276 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 276 L C 1.130 177.998 176.870 -0.004 0.000 1.085 276 L CA 0.944 55.796 54.840 0.021 0.000 0.755 276 L CB -0.538 41.550 42.059 0.048 0.000 0.904 276 L HN 0.402 nan 8.230 nan 0.000 0.435 277 G N 0.000 108.788 108.800 -0.020 0.000 5.446 277 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 277 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 277 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 277 G HN 0.000 nan 8.290 nan 0.000 0.925