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 2is3_1_D DATA FIRST_RESID 7 DATA SEQUENCE LTGLCDRFRG FYPVVIDVET AGFNAKTDAL LEIAAITLKX DEQGWLXPDT DATA SEQUENCE TLHFHVEPFV GANLQPEALA FNGIDPNDPD RGAVSEYEAL HEIFKVVRKG DATA SEQUENCE IKASGCNRAI XVAHNANFDH SFXXAAAERA SLKRNPFHPF ATFDTAALAG DATA SEQUENCE LALGQTVLSK ACQTAGXDFD STQAHSALYD TERTAVLFCE IVNRWKRLGG DATA SEQUENCE WPL 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.904 176.870 0.056 0.000 1.165 7 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 7 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 8 T N 0.537 115.102 114.554 0.019 0.000 2.773 8 T HA 0.672 5.022 4.350 -0.000 0.000 0.337 8 T C -0.182 174.531 174.700 0.022 0.000 1.086 8 T CA 0.475 62.576 62.100 0.001 0.000 0.998 8 T CB 0.587 69.439 68.868 -0.028 0.000 1.281 8 T HN 1.302 nan 8.240 nan 0.000 0.525 9 G N -0.411 108.385 108.800 -0.007 0.000 3.067 9 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.686 9 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.686 9 G C 0.064 174.955 174.900 -0.016 0.000 1.119 9 G CA -0.273 44.831 45.100 0.006 0.000 0.790 9 G HN 0.654 nan 8.290 nan 0.000 0.605 10 L N 2.571 123.799 121.223 0.008 0.000 2.056 10 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 10 L C 3.074 179.967 176.870 0.038 0.000 1.078 10 L CA 3.153 58.001 54.840 0.013 0.000 0.749 10 L CB -0.535 41.562 42.059 0.064 0.000 0.901 10 L HN 1.349 nan 8.230 nan 0.000 0.433 11 C N -2.495 116.847 119.300 0.070 0.000 2.539 11 C HA 0.147 4.606 4.460 -0.000 0.000 0.271 11 C C 1.706 176.725 174.990 0.050 0.000 1.412 11 C CA 0.007 59.077 59.018 0.087 0.000 1.729 11 C CB -1.807 25.988 27.740 0.091 0.000 1.739 11 C HN 0.511 nan 8.230 nan 0.000 0.570 12 D N 0.827 121.244 120.400 0.028 0.000 2.305 12 D HA -0.011 4.629 4.640 -0.000 0.000 0.206 12 D C 2.349 178.656 176.300 0.011 0.000 0.974 12 D CA 0.439 54.484 54.000 0.075 0.000 0.871 12 D CB -0.190 40.696 40.800 0.145 0.000 0.947 12 D HN 0.287 nan 8.370 nan 0.000 0.516 13 R N 0.158 120.492 120.500 -0.277 0.000 2.073 13 R HA 0.097 4.437 4.340 -0.000 0.000 0.229 13 R C 0.061 175.761 176.300 -1.000 0.000 1.120 13 R CA 0.969 56.492 56.100 -0.962 0.000 0.967 13 R CB -0.255 29.302 30.300 -1.240 0.000 0.862 13 R HN 0.170 nan 8.270 nan 0.000 0.436 14 F N -0.195 119.705 119.950 -0.084 0.000 2.679 14 F HA 0.437 4.963 4.527 -0.000 0.000 0.354 14 F C 0.377 176.159 175.800 -0.030 0.000 1.423 14 F CA -0.627 57.389 58.000 0.027 0.000 1.141 14 F CB 0.525 39.679 39.000 0.257 0.000 1.168 14 F HN -0.033 nan 8.300 nan 0.000 0.530 15 R N 0.860 121.386 120.500 0.044 0.000 3.953 15 R HA -0.214 4.126 4.340 -0.000 0.000 0.340 15 R C 1.073 177.284 176.300 -0.148 0.000 1.195 15 R CA 0.806 56.852 56.100 -0.090 0.000 0.929 15 R CB -1.423 28.740 30.300 -0.229 0.000 1.402 15 R HN 0.953 nan 8.270 nan 0.000 0.540 16 G N -1.262 107.537 108.800 -0.003 0.000 2.132 16 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.228 16 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.228 16 G C -0.179 174.823 174.900 0.169 0.000 1.000 16 G CA 0.141 45.273 45.100 0.052 0.000 0.693 16 G HN 0.204 nan 8.290 nan 0.000 0.515 17 F N -0.168 119.861 119.950 0.131 0.000 2.375 17 F HA 0.601 5.128 4.527 -0.000 0.000 0.333 17 F C 0.483 176.375 175.800 0.153 0.000 1.104 17 F CA -2.205 55.841 58.000 0.077 0.000 1.149 17 F CB 0.954 39.943 39.000 -0.019 0.000 1.190 17 F HN 0.116 nan 8.300 nan 0.000 0.533 18 Y N 5.785 126.165 120.300 0.134 0.000 2.491 18 Y HA 0.372 4.922 4.550 -0.000 0.000 0.334 18 Y C -2.295 173.571 175.900 -0.058 0.000 0.969 18 Y CA -2.971 55.154 58.100 0.041 0.000 1.241 18 Y CB 0.549 38.979 38.460 -0.050 0.000 1.105 18 Y HN 0.286 nan 8.280 nan 0.000 0.503 19 P HA 0.087 nan 4.420 nan 0.000 0.271 19 P C -1.184 176.014 177.300 -0.170 0.000 1.216 19 P CA 0.240 63.228 63.100 -0.186 0.000 0.771 19 P CB 1.689 33.317 31.700 -0.121 0.000 0.864 20 V N 4.032 123.910 119.914 -0.060 0.000 2.524 20 V HA 0.157 4.277 4.120 -0.000 0.000 0.297 20 V C 0.219 176.340 176.094 0.044 0.000 1.035 20 V CA -0.894 61.449 62.300 0.073 0.000 0.867 20 V CB 2.127 34.136 31.823 0.309 0.000 1.004 20 V HN 0.238 nan 8.190 nan 0.000 0.426 21 V N 6.140 126.049 119.914 -0.007 0.000 2.488 21 V HA 0.457 4.577 4.120 -0.000 0.000 0.277 21 V C -0.154 175.950 176.094 0.016 0.000 1.046 21 V CA 0.010 62.288 62.300 -0.036 0.000 0.986 21 V CB 1.178 32.975 31.823 -0.043 0.000 0.989 21 V HN 0.664 nan 8.190 nan 0.000 0.475 22 I N 4.115 124.684 120.570 -0.003 0.000 2.730 22 I HA 0.570 4.740 4.170 -0.000 0.000 0.298 22 I C -0.800 175.328 176.117 0.019 0.000 1.089 22 I CA -0.108 61.192 61.300 -0.001 0.000 1.041 22 I CB 2.366 40.317 38.000 -0.081 0.000 1.235 22 I HN 0.718 nan 8.210 nan 0.000 0.423 23 D N 3.681 124.100 120.400 0.032 0.000 2.970 23 D HA 0.621 5.261 4.640 -0.000 0.000 0.230 23 D C -1.381 174.953 176.300 0.056 0.000 1.276 23 D CA -0.293 53.741 54.000 0.057 0.000 0.910 23 D CB 1.784 42.612 40.800 0.048 0.000 1.590 23 D HN 0.316 nan 8.370 nan 0.000 0.551 24 V N 0.561 120.520 119.914 0.075 0.000 2.769 24 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 24 V C -0.619 175.517 176.094 0.069 0.000 1.058 24 V CA -0.573 61.752 62.300 0.040 0.000 0.952 24 V CB 2.018 33.821 31.823 -0.033 0.000 1.019 24 V HN 0.422 nan 8.190 nan 0.000 0.445 25 E N 2.212 122.434 120.200 0.037 0.000 2.199 25 E HA 0.609 4.959 4.350 -0.000 0.000 0.269 25 E C -0.291 176.298 176.600 -0.018 0.000 0.899 25 E CA -0.258 56.173 56.400 0.053 0.000 0.772 25 E CB 2.183 31.934 29.700 0.085 0.000 1.155 25 E HN 1.094 nan 8.360 nan 0.000 0.408 26 T N -2.258 112.276 114.554 -0.034 0.000 2.926 26 T HA 0.623 4.973 4.350 -0.000 0.000 0.289 26 T C 0.889 175.611 174.700 0.038 0.000 1.054 26 T CA -0.168 61.861 62.100 -0.119 0.000 1.015 26 T CB 1.757 70.342 68.868 -0.471 0.000 1.167 26 T HN 0.274 nan 8.240 nan 0.000 0.526 27 A N 0.887 123.746 122.820 0.064 0.000 1.930 27 A HA 0.557 4.877 4.320 -0.000 0.000 0.217 27 A C 1.294 178.993 177.584 0.192 0.000 1.175 27 A CA 1.227 53.333 52.037 0.115 0.000 0.627 27 A CB -1.047 18.004 19.000 0.085 0.000 0.815 27 A HN 1.447 nan 8.150 nan 0.000 0.443 28 G N -3.003 105.939 108.800 0.238 0.000 2.721 28 G HA2 0.404 4.364 3.960 -0.000 0.000 0.296 28 G HA3 0.404 4.364 3.960 -0.000 0.000 0.296 28 G C 0.225 175.428 174.900 0.504 0.000 1.383 28 G CA 0.016 45.318 45.100 0.336 0.000 0.788 28 G HN 0.504 nan 8.290 nan 0.000 0.500 29 F N -0.367 119.828 119.950 0.407 0.000 2.456 29 F HA 0.320 4.847 4.527 -0.000 0.000 0.298 29 F C 0.582 176.654 175.800 0.454 0.000 1.104 29 F CA 0.101 58.404 58.000 0.505 0.000 1.435 29 F CB 0.182 39.365 39.000 0.305 0.000 1.078 29 F HN 0.235 nan 8.300 nan 0.000 0.546 30 N N 1.232 119.613 118.700 -0.532 0.000 2.462 30 N HA 0.327 5.067 4.740 -0.000 0.000 0.242 30 N C 0.866 176.054 175.510 -0.537 0.000 1.010 30 N CA 0.344 52.965 53.050 -0.714 0.000 0.939 30 N CB 1.429 39.368 38.487 -0.914 0.000 1.127 30 N HN 0.245 nan 8.380 nan 0.000 0.509 31 A N 4.341 126.571 122.820 -0.983 0.000 1.972 31 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 31 A C 1.940 179.151 177.584 -0.621 0.000 1.169 31 A CA 1.361 52.520 52.037 -1.464 0.000 0.635 31 A CB -0.174 18.006 19.000 -1.367 0.000 0.810 31 A HN 0.740 nan 8.150 nan 0.000 0.446 32 K N -0.919 119.244 120.400 -0.395 0.000 2.031 32 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 32 K C 2.303 178.841 176.600 -0.103 0.000 1.049 32 K CA 1.870 58.018 56.287 -0.231 0.000 0.939 32 K CB -0.244 32.151 32.500 -0.175 0.000 0.717 32 K HN 0.697 nan 8.250 nan 0.000 0.438 33 T N -1.252 113.267 114.554 -0.059 0.000 3.039 33 T HA 0.024 4.374 4.350 -0.000 0.000 0.250 33 T C 0.505 175.335 174.700 0.216 0.000 1.052 33 T CA -0.017 62.137 62.100 0.089 0.000 1.125 33 T CB 0.035 68.900 68.868 -0.005 0.000 0.908 33 T HN -0.133 nan 8.240 nan 0.000 0.473 34 D N 2.176 122.677 120.400 0.168 0.000 2.264 34 D HA 0.626 5.266 4.640 -0.000 0.000 0.249 34 D C 0.075 176.621 176.300 0.409 0.000 1.070 34 D CA -0.269 53.872 54.000 0.235 0.000 0.912 34 D CB 1.469 42.419 40.800 0.250 0.000 1.193 34 D HN 0.529 nan 8.370 nan 0.000 0.427 35 A N 1.678 124.620 122.820 0.202 0.000 2.366 35 A HA 0.332 4.651 4.320 -0.000 0.000 0.249 35 A C -0.127 177.585 177.584 0.214 0.000 1.084 35 A CA -0.405 51.740 52.037 0.181 0.000 0.794 35 A CB 0.352 19.323 19.000 -0.048 0.000 1.034 35 A HN 0.608 nan 8.150 nan 0.000 0.491 36 L N 2.580 123.935 121.223 0.219 0.000 2.296 36 L HA 0.413 4.753 4.340 -0.000 0.000 0.286 36 L C 0.006 176.918 176.870 0.069 0.000 1.023 36 L CA -0.481 54.416 54.840 0.096 0.000 0.812 36 L CB 1.046 43.182 42.059 0.128 0.000 1.223 36 L HN 0.863 nan 8.230 nan 0.000 0.421 37 L N 3.038 124.287 121.223 0.042 0.000 2.445 37 L HA 0.378 4.718 4.340 -0.000 0.000 0.207 37 L C 0.608 177.541 176.870 0.105 0.000 1.053 37 L CA 0.191 55.078 54.840 0.078 0.000 0.841 37 L CB 0.303 42.413 42.059 0.085 0.000 1.074 37 L HN 0.594 nan 8.230 nan 0.000 0.479 38 E N 0.259 120.509 120.200 0.082 0.000 2.393 38 E HA 0.618 4.968 4.350 -0.000 0.000 0.273 38 E C -1.673 174.967 176.600 0.065 0.000 0.918 38 E CA -0.657 55.790 56.400 0.080 0.000 0.773 38 E CB 3.541 33.317 29.700 0.127 0.000 1.275 38 E HN 0.039 nan 8.360 nan 0.000 0.451 39 I N 1.345 121.973 120.570 0.097 0.000 2.731 39 I HA 0.617 4.787 4.170 -0.000 0.000 0.289 39 I C -2.126 174.110 176.117 0.198 0.000 1.399 39 I CA -0.268 61.099 61.300 0.112 0.000 1.048 39 I CB 1.486 39.523 38.000 0.062 0.000 1.345 39 I HN 0.606 nan 8.210 nan 0.000 0.425 40 A N 5.556 128.459 122.820 0.140 0.000 2.401 40 A HA 1.019 5.339 4.320 -0.000 0.000 0.310 40 A C -1.200 176.444 177.584 0.099 0.000 1.075 40 A CA -0.164 51.949 52.037 0.127 0.000 0.746 40 A CB 1.843 20.860 19.000 0.027 0.000 1.277 40 A HN 1.339 nan 8.150 nan 0.000 0.425 41 A N 1.429 124.318 122.820 0.114 0.000 2.459 41 A HA 0.723 5.043 4.320 -0.000 0.000 0.296 41 A C -1.187 176.461 177.584 0.108 0.000 1.039 41 A CA -0.231 51.880 52.037 0.123 0.000 0.698 41 A CB 0.797 19.909 19.000 0.186 0.000 1.261 41 A HN 0.749 nan 8.150 nan 0.000 0.405 42 I N 2.576 123.200 120.570 0.089 0.000 2.436 42 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 42 I C 0.741 176.909 176.117 0.084 0.000 1.010 42 I CA -0.500 60.845 61.300 0.075 0.000 1.098 42 I CB 2.539 40.566 38.000 0.044 0.000 1.266 42 I HN 0.828 nan 8.210 nan 0.000 0.434 43 T N 4.424 119.038 114.554 0.100 0.000 2.824 43 T HA 0.729 5.079 4.350 -0.000 0.000 0.277 43 T C -0.280 174.422 174.700 0.002 0.000 0.975 43 T CA -0.679 61.468 62.100 0.078 0.000 0.966 43 T CB 1.395 70.383 68.868 0.199 0.000 1.054 43 T HN 0.353 nan 8.240 nan 0.000 0.533 44 L N 0.623 121.768 121.223 -0.130 0.000 2.354 44 L HA 0.736 5.076 4.340 -0.000 0.000 0.264 44 L C -0.197 176.619 176.870 -0.091 0.000 1.008 44 L CA -1.189 53.606 54.840 -0.075 0.000 0.819 44 L CB 2.308 44.349 42.059 -0.031 0.000 1.339 44 L HN 0.988 nan 8.230 nan 0.000 0.420 48 E N -0.612 119.628 120.200 0.067 0.000 2.301 48 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 48 E C 1.241 177.861 176.600 0.033 0.000 1.017 48 E CA 1.694 58.123 56.400 0.048 0.000 0.831 48 E CB -0.140 29.592 29.700 0.053 0.000 0.742 48 E HN 0.381 nan 8.360 nan 0.000 0.491 49 Q N -1.724 118.107 119.800 0.051 0.000 2.352 49 Q HA 0.220 4.560 4.340 -0.000 0.000 0.212 49 Q C 1.094 176.938 176.000 -0.260 0.000 0.888 49 Q CA 0.794 56.598 55.803 0.003 0.000 0.934 49 Q CB 1.416 30.281 28.738 0.211 0.000 1.093 49 Q HN 0.383 nan 8.270 nan 0.000 0.523 50 G N 0.344 108.995 108.800 -0.249 0.000 2.154 50 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.186 50 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.186 50 G C -0.649 173.965 174.900 -0.477 0.000 1.000 50 G CA -0.418 44.459 45.100 -0.372 0.000 0.664 50 G HN 0.158 nan 8.290 nan 0.000 0.513 51 W N -0.295 121.007 121.300 0.004 0.000 2.438 51 W HA 0.772 5.432 4.660 0.000 0.000 0.324 51 W C 0.521 177.034 176.519 -0.011 0.000 1.119 51 W CA -1.205 56.136 57.345 -0.006 0.000 1.221 51 W CB 1.018 30.482 29.460 0.006 0.000 1.253 51 W HN 0.171 nan 8.180 nan 0.000 0.555 55 D N -0.771 119.663 120.400 0.056 0.000 3.040 55 D HA 0.212 4.852 4.640 -0.000 0.000 0.221 55 D C -0.309 176.030 176.300 0.066 0.000 1.515 55 D CA 0.679 54.717 54.000 0.064 0.000 1.379 55 D CB 0.256 41.101 40.800 0.076 0.000 0.992 55 D HN 0.374 nan 8.370 nan 0.000 0.234 56 T N 0.069 114.671 114.554 0.081 0.000 2.875 56 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 56 T C -0.455 174.288 174.700 0.072 0.000 0.995 56 T CA -0.559 61.587 62.100 0.077 0.000 1.060 56 T CB 1.610 70.536 68.868 0.096 0.000 0.967 56 T HN 0.052 nan 8.240 nan 0.000 0.476 57 T N 3.126 117.711 114.554 0.052 0.000 2.841 57 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 57 T C -0.576 174.143 174.700 0.032 0.000 1.000 57 T CA -0.677 61.448 62.100 0.042 0.000 0.977 57 T CB 0.670 69.549 68.868 0.018 0.000 0.979 57 T HN 0.388 nan 8.240 nan 0.000 0.446 58 L N 2.643 123.894 121.223 0.047 0.000 2.401 58 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 58 L C -0.525 176.352 176.870 0.012 0.000 0.991 58 L CA -0.943 53.899 54.840 0.003 0.000 0.818 58 L CB 2.382 44.527 42.059 0.143 0.000 1.321 58 L HN 0.691 nan 8.230 nan 0.000 0.413 59 H N 2.312 121.162 119.070 -0.365 0.000 2.865 59 H HA 0.583 5.139 4.556 -0.000 0.000 0.362 59 H C -2.023 172.932 175.328 -0.622 0.000 1.114 59 H CA -0.525 55.329 56.048 -0.324 0.000 1.208 59 H CB 2.134 31.743 29.762 -0.254 0.000 1.727 59 H HN 0.444 nan 8.280 nan 0.000 0.534 60 F N 2.852 122.504 119.950 -0.495 0.000 2.581 60 F HA 0.262 4.789 4.527 -0.000 0.000 0.311 60 F C -0.211 175.221 175.800 -0.614 0.000 1.113 60 F CA -0.819 56.898 58.000 -0.471 0.000 0.935 60 F CB 1.745 40.634 39.000 -0.185 0.000 1.232 60 F HN 0.505 nan 8.300 nan 0.000 0.445 61 H N 2.530 121.520 119.070 -0.133 0.000 2.562 61 H HA 0.478 5.034 4.556 -0.000 0.000 0.314 61 H C -0.639 174.712 175.328 0.038 0.000 1.079 61 H CA -0.374 55.652 56.048 -0.038 0.000 1.349 61 H CB 1.822 31.555 29.762 -0.048 0.000 1.432 61 H HN 0.252 nan 8.280 nan 0.000 0.479 62 V N 4.239 124.233 119.914 0.134 0.000 2.427 62 V HA 0.073 4.193 4.120 -0.000 0.000 0.286 62 V C 0.590 176.732 176.094 0.081 0.000 1.034 62 V CA -0.892 61.458 62.300 0.084 0.000 0.893 62 V CB 1.463 33.319 31.823 0.055 0.000 0.982 62 V HN 0.766 nan 8.190 nan 0.000 0.452 63 E N 6.517 126.755 120.200 0.063 0.000 2.354 63 E HA 0.304 4.654 4.350 -0.000 0.000 0.269 63 E C -2.532 174.093 176.600 0.041 0.000 1.036 63 E CA -1.848 54.578 56.400 0.043 0.000 0.876 63 E CB 0.858 30.578 29.700 0.032 0.000 1.009 63 E HN 0.420 nan 8.360 nan 0.000 0.416 64 P HA -0.070 nan 4.420 nan 0.000 0.264 64 P C -0.195 177.076 177.300 -0.048 0.000 1.193 64 P CA 0.017 63.083 63.100 -0.057 0.000 0.763 64 P CB 0.038 31.654 31.700 -0.140 0.000 0.810 65 F N 2.224 122.183 119.950 0.014 0.000 2.532 65 F HA 0.055 4.582 4.527 -0.000 0.000 0.323 65 F C 1.457 177.259 175.800 0.003 0.000 1.234 65 F CA -0.511 57.492 58.000 0.006 0.000 1.323 65 F CB -0.943 38.060 39.000 0.004 0.000 1.183 65 F HN 0.077 nan 8.300 nan 0.000 0.589 66 V N 1.709 121.769 119.914 0.243 0.000 2.261 66 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 66 V C 2.382 178.477 176.094 0.001 0.000 1.047 66 V CA 2.385 64.733 62.300 0.080 0.000 1.015 66 V CB -1.335 30.548 31.823 0.101 0.000 0.642 66 V HN 1.084 nan 8.190 nan 0.000 0.446 67 G N -0.312 108.608 108.800 0.200 0.000 3.061 67 G HA2 0.260 4.220 3.960 -0.000 0.000 0.208 67 G HA3 0.260 4.220 3.960 -0.000 0.000 0.208 67 G C 0.549 175.366 174.900 -0.138 0.000 1.175 67 G CA 0.468 45.637 45.100 0.116 0.000 0.812 67 G HN 0.609 nan 8.290 nan 0.000 0.523 68 A N 0.518 122.884 122.820 -0.756 0.000 2.477 68 A HA 0.342 4.662 4.320 -0.000 0.000 0.246 68 A C 0.480 177.865 177.584 -0.333 0.000 1.078 68 A CA -0.429 51.033 52.037 -0.959 0.000 0.770 68 A CB 0.096 18.328 19.000 -1.279 0.000 1.011 68 A HN 0.348 nan 8.150 nan 0.000 0.494 69 N N 1.558 120.159 118.700 -0.166 0.000 2.438 69 N HA 0.236 4.976 4.740 -0.000 0.000 0.267 69 N C -0.475 174.996 175.510 -0.064 0.000 1.222 69 N CA 0.376 53.385 53.050 -0.069 0.000 0.930 69 N CB -0.101 38.381 38.487 -0.009 0.000 1.083 69 N HN 0.512 nan 8.380 nan 0.000 0.476 70 L N 2.680 123.872 121.223 -0.052 0.000 2.913 70 L HA 0.248 4.588 4.340 -0.000 0.000 0.283 70 L C 0.215 177.082 176.870 -0.006 0.000 1.336 70 L CA -0.363 54.459 54.840 -0.031 0.000 0.815 70 L CB 0.350 42.378 42.059 -0.051 0.000 1.188 70 L HN 0.575 nan 8.230 nan 0.000 0.551 71 Q N 1.313 121.119 119.800 0.010 0.000 2.313 71 Q HA 0.143 4.483 4.340 -0.000 0.000 0.266 71 Q C -1.489 174.531 176.000 0.032 0.000 0.989 71 Q CA -1.555 54.260 55.803 0.019 0.000 0.890 71 Q CB 1.803 30.556 28.738 0.026 0.000 1.200 71 Q HN 0.065 nan 8.270 nan 0.000 0.396 72 P HA -0.279 nan 4.420 nan 0.000 0.214 72 P C 0.414 177.747 177.300 0.055 0.000 1.164 72 P CA 1.639 64.760 63.100 0.035 0.000 0.942 72 P CB 0.254 31.970 31.700 0.027 0.000 0.791 73 E N -0.675 119.558 120.200 0.055 0.000 2.108 73 E HA -0.245 4.105 4.350 -0.000 0.000 0.203 73 E C 2.085 178.751 176.600 0.112 0.000 1.022 73 E CA 1.984 58.427 56.400 0.073 0.000 0.823 73 E CB -1.300 28.429 29.700 0.047 0.000 0.744 73 E HN 0.222 nan 8.360 nan 0.000 0.456 74 A N 0.516 123.394 122.820 0.097 0.000 1.841 74 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 74 A C 2.307 179.999 177.584 0.180 0.000 1.199 74 A CA 1.720 53.837 52.037 0.134 0.000 0.621 74 A CB -0.963 18.097 19.000 0.100 0.000 0.835 74 A HN 0.230 nan 8.150 nan 0.000 0.445 75 L N -0.822 120.472 121.223 0.119 0.000 2.131 75 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 75 L C 3.085 180.018 176.870 0.106 0.000 1.092 75 L CA 0.906 55.808 54.840 0.103 0.000 0.759 75 L CB -0.536 41.559 42.059 0.059 0.000 0.903 75 L HN 0.491 nan 8.230 nan 0.000 0.435 76 A N 0.137 123.024 122.820 0.111 0.000 1.851 76 A HA -0.303 4.017 4.320 -0.000 0.000 0.216 76 A C 2.159 179.820 177.584 0.128 0.000 1.195 76 A CA 1.746 53.842 52.037 0.098 0.000 0.622 76 A CB -1.043 18.014 19.000 0.095 0.000 0.831 76 A HN 0.379 nan 8.150 nan 0.000 0.444 77 F N 1.413 121.380 119.950 0.028 0.000 2.082 77 F HA -0.330 4.197 4.527 -0.000 0.000 0.298 77 F C 1.928 177.742 175.800 0.023 0.000 1.091 77 F CA 2.482 60.500 58.000 0.030 0.000 1.230 77 F CB -0.552 38.478 39.000 0.050 0.000 0.983 77 F HN 0.369 nan 8.300 nan 0.000 0.485 78 N N -0.183 118.531 118.700 0.022 0.000 2.300 78 N HA 0.050 4.790 4.740 -0.000 0.000 0.179 78 N C 1.025 176.487 175.510 -0.080 0.000 1.016 78 N CA 1.229 54.240 53.050 -0.063 0.000 0.876 78 N CB -0.210 38.324 38.487 0.078 0.000 0.979 78 N HN 0.429 nan 8.380 nan 0.000 0.432 79 G N 0.119 108.897 108.800 -0.037 0.000 2.272 79 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 79 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 79 G C -0.385 174.508 174.900 -0.011 0.000 1.067 79 G CA 0.597 45.676 45.100 -0.036 0.000 0.902 79 G HN 0.331 nan 8.290 nan 0.000 0.500 80 I N -0.476 120.105 120.570 0.018 0.000 2.686 80 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 80 I C -0.996 175.137 176.117 0.027 0.000 1.114 80 I CA -1.030 60.289 61.300 0.032 0.000 1.038 80 I CB 2.261 40.299 38.000 0.064 0.000 1.238 80 I HN 0.075 nan 8.210 nan 0.000 0.420 81 D N 6.967 127.377 120.400 0.016 0.000 2.454 81 D HA 0.354 4.994 4.640 -0.000 0.000 0.225 81 D C -2.061 174.241 176.300 0.003 0.000 1.081 81 D CA -2.294 51.711 54.000 0.007 0.000 0.864 81 D CB 1.838 42.638 40.800 -0.001 0.000 1.040 81 D HN 0.091 nan 8.370 nan 0.000 0.517 82 P HA -0.047 nan 4.420 nan 0.000 0.217 82 P C 0.478 177.776 177.300 -0.004 0.000 1.150 82 P CA 0.738 63.843 63.100 0.008 0.000 0.832 82 P CB 0.317 32.018 31.700 0.003 0.000 0.787 83 N N -0.670 118.025 118.700 -0.010 0.000 2.313 83 N HA -0.018 4.722 4.740 -0.000 0.000 0.207 83 N C 0.131 175.632 175.510 -0.015 0.000 1.141 83 N CA 0.267 53.309 53.050 -0.012 0.000 0.830 83 N CB -0.714 37.764 38.487 -0.015 0.000 1.008 83 N HN 0.202 nan 8.380 nan 0.000 0.481 84 D N 2.066 122.454 120.400 -0.019 0.000 2.493 84 D HA -0.023 4.617 4.640 -0.000 0.000 0.240 84 D C -1.134 175.148 176.300 -0.031 0.000 1.142 84 D CA -1.079 52.905 54.000 -0.027 0.000 0.872 84 D CB 1.781 42.559 40.800 -0.036 0.000 1.173 84 D HN 0.107 nan 8.370 nan 0.000 0.467 85 P HA -0.096 nan 4.420 nan 0.000 0.216 85 P C 0.705 177.985 177.300 -0.033 0.000 1.153 85 P CA 0.659 63.745 63.100 -0.024 0.000 0.844 85 P CB 0.426 32.115 31.700 -0.018 0.000 0.787 86 D N -0.177 120.199 120.400 -0.041 0.000 2.309 86 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 86 D C 2.114 178.359 176.300 -0.090 0.000 0.968 86 D CA 0.577 54.547 54.000 -0.051 0.000 0.882 86 D CB -0.337 40.435 40.800 -0.046 0.000 0.918 86 D HN 0.203 nan 8.370 nan 0.000 0.503 87 R N 0.108 120.538 120.500 -0.117 0.000 2.105 87 R HA -0.064 4.276 4.340 -0.000 0.000 0.239 87 R C 1.296 177.509 176.300 -0.144 0.000 1.135 87 R CA 0.922 56.892 56.100 -0.217 0.000 0.967 87 R CB -0.330 29.865 30.300 -0.174 0.000 0.861 87 R HN 0.134 nan 8.270 nan 0.000 0.442 88 G N 0.769 109.537 108.800 -0.054 0.000 2.372 88 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.297 88 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.297 88 G C 0.119 175.042 174.900 0.040 0.000 1.005 88 G CA 0.268 45.366 45.100 -0.003 0.000 1.173 88 G HN 0.558 nan 8.290 nan 0.000 0.511 89 A N -1.017 121.829 122.820 0.044 0.000 2.262 89 A HA 0.912 5.232 4.320 -0.000 0.000 0.273 89 A C 0.702 178.340 177.584 0.091 0.000 1.202 89 A CA 0.499 52.592 52.037 0.093 0.000 0.811 89 A CB 0.950 19.995 19.000 0.074 0.000 1.159 89 A HN 1.687 nan 8.150 nan 0.000 0.505 90 V N -1.383 118.588 119.914 0.096 0.000 3.188 90 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 90 V C 0.179 176.295 176.094 0.037 0.000 1.232 90 V CA -0.336 62.008 62.300 0.074 0.000 1.043 90 V CB 1.374 33.264 31.823 0.111 0.000 1.068 90 V HN 1.261 nan 8.190 nan 0.000 0.439 91 S N -0.263 115.450 115.700 0.022 0.000 2.603 91 S HA 0.292 4.762 4.470 -0.000 0.000 0.268 91 S C 0.823 175.419 174.600 -0.008 0.000 1.317 91 S CA 0.122 58.338 58.200 0.026 0.000 1.012 91 S CB 1.012 64.236 63.200 0.041 0.000 0.926 91 S HN 0.796 nan 8.310 nan 0.000 0.539 92 E N 0.548 120.757 120.200 0.015 0.000 2.082 92 E HA -0.307 4.043 4.350 -0.000 0.000 0.215 92 E C 1.539 178.082 176.600 -0.095 0.000 1.048 92 E CA 2.399 58.779 56.400 -0.032 0.000 0.869 92 E CB -0.492 29.219 29.700 0.019 0.000 0.773 92 E HN 0.843 nan 8.360 nan 0.000 0.466 93 Y N 1.502 121.718 120.300 -0.140 0.000 2.014 93 Y HA -0.346 4.204 4.550 -0.000 0.000 0.272 93 Y C 2.475 178.254 175.900 -0.202 0.000 1.164 93 Y CA 2.285 60.291 58.100 -0.156 0.000 1.114 93 Y CB -0.217 38.173 38.460 -0.116 0.000 0.961 93 Y HN -0.005 nan 8.280 nan 0.000 0.489 94 E N 0.342 120.558 120.200 0.027 0.000 2.065 94 E HA -0.276 4.074 4.350 -0.000 0.000 0.201 94 E C 2.260 178.632 176.600 -0.380 0.000 1.016 94 E CA 1.738 58.084 56.400 -0.091 0.000 0.818 94 E CB -0.842 28.850 29.700 -0.012 0.000 0.749 94 E HN 0.577 nan 8.360 nan 0.000 0.453 95 A N 0.274 122.742 122.820 -0.587 0.000 1.841 95 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 95 A C 2.456 179.523 177.584 -0.862 0.000 1.195 95 A CA 1.470 52.772 52.037 -1.224 0.000 0.611 95 A CB -0.870 17.505 19.000 -1.041 0.000 0.835 95 A HN 0.305 nan 8.150 nan 0.000 0.443 96 L N -1.080 119.754 121.223 -0.647 0.000 2.042 96 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 96 L C 2.785 179.100 176.870 -0.926 0.000 1.076 96 L CA 1.880 56.243 54.840 -0.794 0.000 0.749 96 L CB -0.780 40.784 42.059 -0.825 0.000 0.893 96 L HN 0.656 nan 8.230 nan 0.000 0.432 97 H N 0.216 118.784 119.070 -0.837 0.000 2.387 97 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 97 H C 2.088 177.220 175.328 -0.326 0.000 1.090 97 H CA 2.130 57.793 56.048 -0.642 0.000 1.332 97 H CB 0.304 29.558 29.762 -0.847 0.000 1.386 97 H HN 0.346 nan 8.280 nan 0.000 0.516 98 E N 0.816 120.931 120.200 -0.142 0.000 2.047 98 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 98 E C 2.635 179.248 176.600 0.021 0.000 0.987 98 E CA 1.342 57.742 56.400 0.000 0.000 0.799 98 E CB -0.478 29.268 29.700 0.077 0.000 0.752 98 E HN 0.557 nan 8.360 nan 0.000 0.449 99 I N 0.125 120.681 120.570 -0.023 0.000 2.091 99 I HA -0.317 3.853 4.170 -0.000 0.000 0.239 99 I C 2.300 178.572 176.117 0.259 0.000 1.061 99 I CA 1.638 63.023 61.300 0.141 0.000 1.317 99 I CB -0.534 37.540 38.000 0.124 0.000 1.031 99 I HN 0.161 nan 8.210 nan 0.000 0.401 100 F N 0.856 120.778 119.950 -0.046 0.000 2.120 100 F HA -0.319 4.208 4.527 -0.000 0.000 0.300 100 F C 2.767 178.460 175.800 -0.178 0.000 1.095 100 F CA 1.147 59.080 58.000 -0.112 0.000 1.249 100 F CB -0.389 38.504 39.000 -0.178 0.000 0.995 100 F HN 0.101 nan 8.300 nan 0.000 0.480 101 K N 0.951 121.342 120.400 -0.015 0.000 2.002 101 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 101 K C 1.946 178.529 176.600 -0.028 0.000 1.048 101 K CA 1.678 57.918 56.287 -0.079 0.000 0.930 101 K CB -0.395 32.053 32.500 -0.087 0.000 0.714 101 K HN 0.031 nan 8.250 nan 0.000 0.438 102 V N 1.028 120.959 119.914 0.027 0.000 2.252 102 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 102 V C 2.438 178.526 176.094 -0.010 0.000 1.056 102 V CA 1.843 64.168 62.300 0.041 0.000 1.022 102 V CB -0.350 31.535 31.823 0.103 0.000 0.641 102 V HN 0.207 nan 8.190 nan 0.000 0.445 103 V N -0.202 119.705 119.914 -0.011 0.000 2.255 103 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 103 V C 2.583 178.467 176.094 -0.351 0.000 1.051 103 V CA 2.420 64.626 62.300 -0.155 0.000 1.018 103 V CB -0.797 30.937 31.823 -0.149 0.000 0.641 103 V HN 0.478 nan 8.190 nan 0.000 0.445 104 R N -0.015 120.329 120.500 -0.262 0.000 2.103 104 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 104 R C 2.435 178.589 176.300 -0.244 0.000 1.142 104 R CA 1.952 57.891 56.100 -0.268 0.000 0.960 104 R CB -0.431 29.755 30.300 -0.190 0.000 0.858 104 R HN 0.457 nan 8.270 nan 0.000 0.439 105 K N 0.026 120.322 120.400 -0.173 0.000 2.057 105 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 105 K C 2.123 178.629 176.600 -0.156 0.000 1.049 105 K CA 1.609 57.822 56.287 -0.123 0.000 0.931 105 K CB -0.280 32.185 32.500 -0.059 0.000 0.714 105 K HN 0.303 nan 8.250 nan 0.000 0.440 106 G N 1.250 109.906 108.800 -0.240 0.000 2.418 106 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 106 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 106 G C 1.481 176.057 174.900 -0.540 0.000 1.158 106 G CA 0.937 45.864 45.100 -0.290 0.000 0.771 106 G HN 0.256 nan 8.290 nan 0.000 0.545 107 I N 0.348 120.418 120.570 -0.833 0.000 2.179 107 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 107 I C 2.703 178.700 176.117 -0.200 0.000 1.088 107 I CA 1.469 62.448 61.300 -0.535 0.000 1.357 107 I CB -0.189 37.535 38.000 -0.460 0.000 1.051 107 I HN 0.128 nan 8.210 nan 0.000 0.409 108 K N 1.243 121.540 120.400 -0.172 0.000 2.026 108 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 108 K C 2.235 178.810 176.600 -0.041 0.000 1.048 108 K CA 1.578 57.813 56.287 -0.086 0.000 0.929 108 K CB -0.133 32.321 32.500 -0.076 0.000 0.713 108 K HN 0.297 nan 8.250 nan 0.000 0.439 109 A N 1.135 123.935 122.820 -0.033 0.000 1.865 109 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 109 A C 2.114 179.725 177.584 0.045 0.000 1.191 109 A CA 2.474 54.519 52.037 0.013 0.000 0.623 109 A CB -0.953 18.065 19.000 0.030 0.000 0.826 109 A HN 0.573 nan 8.150 nan 0.000 0.444 110 S N -1.339 114.412 115.700 0.085 0.000 2.507 110 S HA 0.290 4.760 4.470 -0.000 0.000 0.235 110 S C 1.418 176.075 174.600 0.096 0.000 0.988 110 S CA 1.124 59.404 58.200 0.133 0.000 0.944 110 S CB -0.789 62.576 63.200 0.276 0.000 0.762 110 S HN 2.094 nan 8.310 nan 0.000 0.526 111 G N 0.416 109.250 108.800 0.056 0.000 2.246 111 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 111 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 111 G C 0.223 175.156 174.900 0.055 0.000 1.055 111 G CA 0.017 45.140 45.100 0.040 0.000 0.851 111 G HN 0.640 nan 8.290 nan 0.000 0.500 112 C N -1.011 118.333 119.300 0.073 0.000 2.536 112 C HA 0.749 5.209 4.460 -0.000 0.000 0.385 112 C C 1.646 176.665 174.990 0.048 0.000 2.253 112 C CA 0.344 59.421 59.018 0.099 0.000 1.823 112 C CB 1.219 29.077 27.740 0.197 0.000 2.000 112 C HN 0.823 nan 8.230 nan 0.000 0.444 113 N N -1.341 117.403 118.700 0.074 0.000 2.200 113 N HA 0.145 4.885 4.740 -0.000 0.000 0.233 113 N C -0.133 175.400 175.510 0.039 0.000 1.236 113 N CA -0.234 52.838 53.050 0.036 0.000 0.845 113 N CB 0.353 38.864 38.487 0.039 0.000 1.257 113 N HN 0.483 nan 8.380 nan 0.000 0.472 114 R N 0.123 120.710 120.500 0.144 0.000 2.808 114 R HA 0.775 5.115 4.340 -0.000 0.000 0.272 114 R C -1.341 174.911 176.300 -0.081 0.000 0.995 114 R CA -0.930 55.184 56.100 0.023 0.000 0.917 114 R CB 1.992 32.362 30.300 0.116 0.000 1.217 114 R HN 0.132 nan 8.270 nan 0.000 0.471 115 A N 1.802 124.412 122.820 -0.349 0.000 2.309 115 A HA 0.572 4.892 4.320 -0.000 0.000 0.298 115 A C -0.452 176.817 177.584 -0.525 0.000 1.165 115 A CA -0.402 51.361 52.037 -0.456 0.000 0.821 115 A CB 0.539 18.954 19.000 -0.975 0.000 1.102 115 A HN 0.670 nan 8.150 nan 0.000 0.500 119 A N 1.529 124.314 122.820 -0.059 0.000 2.586 119 A HA 0.673 4.993 4.320 -0.000 0.000 0.298 119 A C -1.487 176.136 177.584 0.065 0.000 1.013 119 A CA -0.668 51.385 52.037 0.027 0.000 0.707 119 A CB 0.734 19.766 19.000 0.053 0.000 1.276 119 A HN 1.269 nan 8.150 nan 0.000 0.414 120 H N 2.197 121.289 119.070 0.037 0.000 2.803 120 H HA 0.365 4.921 4.556 -0.000 0.000 0.330 120 H C 0.604 175.967 175.328 0.059 0.000 1.057 120 H CA 1.361 57.434 56.048 0.042 0.000 1.458 120 H CB 0.366 30.147 29.762 0.032 0.000 1.470 120 H HN 0.652 nan 8.280 nan 0.000 0.560 121 N N 2.936 121.650 118.700 0.023 0.000 2.678 121 N HA -0.242 4.498 4.740 -0.000 0.000 0.268 121 N C 0.754 176.349 175.510 0.143 0.000 1.010 121 N CA 0.691 53.791 53.050 0.083 0.000 0.784 121 N CB -0.922 37.636 38.487 0.118 0.000 0.905 121 N HN 0.769 nan 8.380 nan 0.000 0.552 122 A N 0.861 123.735 122.820 0.091 0.000 1.940 122 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 122 A C 2.093 179.771 177.584 0.156 0.000 1.176 122 A CA 1.674 53.773 52.037 0.104 0.000 0.631 122 A CB -0.297 18.723 19.000 0.034 0.000 0.814 122 A HN 0.667 nan 8.150 nan 0.000 0.446 123 N N -1.372 117.412 118.700 0.139 0.000 2.205 123 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 123 N C 1.601 177.261 175.510 0.249 0.000 1.015 123 N CA 1.623 54.764 53.050 0.151 0.000 0.862 123 N CB -0.222 38.333 38.487 0.112 0.000 0.986 123 N HN 0.544 nan 8.380 nan 0.000 0.429 124 F N 1.898 121.943 119.950 0.159 0.000 2.060 124 F HA -0.134 4.393 4.527 -0.000 0.000 0.295 124 F C 1.659 177.632 175.800 0.288 0.000 1.120 124 F CA 1.765 59.904 58.000 0.231 0.000 1.205 124 F CB -0.492 38.638 39.000 0.217 0.000 0.986 124 F HN -0.023 nan 8.300 nan 0.000 0.470 125 D N -1.216 119.398 120.400 0.357 0.000 2.178 125 D HA -0.227 4.413 4.640 -0.000 0.000 0.201 125 D C 2.199 178.541 176.300 0.069 0.000 0.980 125 D CA 1.465 55.569 54.000 0.173 0.000 0.842 125 D CB -0.434 40.489 40.800 0.205 0.000 0.948 125 D HN 0.424 nan 8.370 nan 0.000 0.472 126 H N 0.424 119.497 119.070 0.005 0.000 2.357 126 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 126 H C 1.961 177.250 175.328 -0.064 0.000 1.082 126 H CA 1.779 57.794 56.048 -0.055 0.000 1.342 126 H CB 0.215 29.958 29.762 -0.032 0.000 1.389 126 H HN 0.205 nan 8.280 nan 0.000 0.511 127 S N 0.004 115.740 115.700 0.062 0.000 2.368 127 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 127 S C 1.234 175.699 174.600 -0.224 0.000 1.029 127 S CA 0.065 58.219 58.200 -0.076 0.000 0.988 127 S CB -0.782 62.346 63.200 -0.120 0.000 0.838 127 S HN 0.142 nan 8.310 nan 0.000 0.462 132 A N 0.611 123.352 122.820 -0.132 0.000 1.872 132 A HA 0.372 4.692 4.320 -0.000 0.000 0.214 132 A C 2.376 179.896 177.584 -0.106 0.000 1.187 132 A CA 2.319 54.284 52.037 -0.120 0.000 0.614 132 A CB -1.010 17.950 19.000 -0.065 0.000 0.826 132 A HN 1.586 nan 8.150 nan 0.000 0.442 133 A N -0.086 122.692 122.820 -0.070 0.000 1.908 133 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 133 A C 1.929 179.513 177.584 -0.000 0.000 1.181 133 A CA 2.246 54.277 52.037 -0.010 0.000 0.627 133 A CB -0.550 18.550 19.000 0.167 0.000 0.818 133 A HN 0.584 nan 8.150 nan 0.000 0.445 134 E N 0.218 120.397 120.200 -0.035 0.000 2.033 134 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 134 E C 2.178 178.738 176.600 -0.066 0.000 1.011 134 E CA 2.039 58.408 56.400 -0.052 0.000 0.815 134 E CB -0.283 29.362 29.700 -0.090 0.000 0.755 134 E HN 0.585 nan 8.360 nan 0.000 0.451 135 R N -0.426 120.000 120.500 -0.123 0.000 2.073 135 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 135 R C 2.326 178.593 176.300 -0.054 0.000 1.134 135 R CA 1.262 57.278 56.100 -0.140 0.000 0.952 135 R CB -0.523 29.611 30.300 -0.275 0.000 0.850 135 R HN 0.278 nan 8.270 nan 0.000 0.433 136 A N 0.519 123.329 122.820 -0.018 0.000 2.259 136 A HA -0.089 4.231 4.320 -0.000 0.000 0.212 136 A C 1.060 178.734 177.584 0.150 0.000 1.178 136 A CA 1.084 53.174 52.037 0.089 0.000 0.734 136 A CB -0.261 18.792 19.000 0.088 0.000 0.774 136 A HN 0.377 nan 8.150 nan 0.000 0.481 137 S N -2.496 113.248 115.700 0.073 0.000 3.635 137 S HA -0.156 4.314 4.470 -0.000 0.000 0.328 137 S C -0.108 174.573 174.600 0.136 0.000 1.135 137 S CA 0.760 59.009 58.200 0.082 0.000 0.942 137 S CB -2.366 60.872 63.200 0.064 0.000 0.930 137 S HN 0.566 nan 8.310 nan 0.000 0.512 138 L N 1.051 122.351 121.223 0.129 0.000 2.334 138 L HA 0.358 4.698 4.340 -0.000 0.000 0.286 138 L C 1.259 178.216 176.870 0.146 0.000 1.108 138 L CA -0.624 54.310 54.840 0.157 0.000 0.875 138 L CB 0.608 42.757 42.059 0.149 0.000 1.246 138 L HN 0.035 nan 8.230 nan 0.000 0.439 139 K N 1.307 121.768 120.400 0.101 0.000 2.243 139 K HA 0.080 4.400 4.320 -0.000 0.000 0.201 139 K C 1.040 177.652 176.600 0.019 0.000 1.051 139 K CA 0.865 57.182 56.287 0.050 0.000 0.970 139 K CB 0.113 32.634 32.500 0.034 0.000 0.755 139 K HN 0.272 nan 8.250 nan 0.000 0.465 140 R N 1.894 122.411 120.500 0.029 0.000 4.394 140 R HA 0.100 4.440 4.340 -0.000 0.000 0.257 140 R C -0.467 175.739 176.300 -0.158 0.000 1.727 140 R CA -0.214 55.859 56.100 -0.045 0.000 1.497 140 R CB -0.456 29.826 30.300 -0.030 0.000 1.406 140 R HN 0.060 nan 8.270 nan 0.000 0.745 141 N N 1.966 120.536 118.700 -0.217 0.000 2.401 141 N HA 0.062 4.801 4.740 -0.000 0.000 0.255 141 N C -1.436 173.763 175.510 -0.518 0.000 1.110 141 N CA -1.896 50.829 53.050 -0.541 0.000 0.949 141 N CB 1.348 39.663 38.487 -0.286 0.000 1.110 141 N HN 0.114 nan 8.380 nan 0.000 0.490 142 P HA -0.055 nan 4.420 nan 0.000 0.221 142 P C 0.104 177.070 177.300 -0.557 0.000 1.150 142 P CA 0.637 63.386 63.100 -0.584 0.000 0.800 142 P CB 0.070 31.346 31.700 -0.706 0.000 0.787 143 F N 0.527 120.214 119.950 -0.438 0.000 2.518 143 F HA 0.064 4.591 4.527 -0.000 0.000 0.359 143 F C 1.761 177.419 175.800 -0.237 0.000 1.118 143 F CA -0.074 57.745 58.000 -0.301 0.000 1.287 143 F CB -0.238 38.603 39.000 -0.266 0.000 1.132 143 F HN 0.014 nan 8.300 nan 0.000 0.587 144 H N 5.029 123.997 119.070 -0.170 0.000 2.848 144 H HA 0.086 4.642 4.556 -0.000 0.000 0.341 144 H C -1.848 173.437 175.328 -0.072 0.000 1.060 144 H CA -1.536 54.364 56.048 -0.248 0.000 1.444 144 H CB 1.551 30.990 29.762 -0.539 0.000 1.446 144 H HN 0.310 nan 8.280 nan 0.000 0.583 145 P HA -0.048 nan 4.420 nan 0.000 0.225 145 P C 0.545 178.007 177.300 0.270 0.000 1.156 145 P CA 0.987 64.090 63.100 0.006 0.000 0.787 145 P CB 0.040 31.707 31.700 -0.055 0.000 0.802 146 F N -2.667 117.388 119.950 0.175 0.000 2.699 146 F HA 0.620 5.146 4.527 -0.000 0.000 0.295 146 F C 0.761 176.526 175.800 -0.057 0.000 1.052 146 F CA -0.760 57.282 58.000 0.069 0.000 1.239 146 F CB -0.746 38.295 39.000 0.068 0.000 1.018 146 F HN -0.270 nan 8.300 nan 0.000 0.627 147 A N 1.339 124.036 122.820 -0.205 0.000 2.332 147 A HA 0.608 4.928 4.320 -0.000 0.000 0.258 147 A C 0.179 177.519 177.584 -0.406 0.000 1.087 147 A CA 0.647 52.440 52.037 -0.406 0.000 0.802 147 A CB -0.001 18.483 19.000 -0.860 0.000 1.042 147 A HN 0.596 nan 8.150 nan 0.000 0.489 148 T N -0.406 113.946 114.554 -0.337 0.000 3.047 148 T HA 0.494 4.844 4.350 -0.000 0.000 0.340 148 T C -1.165 173.439 174.700 -0.160 0.000 1.421 148 T CA -0.522 61.398 62.100 -0.300 0.000 1.090 148 T CB 0.217 68.962 68.868 -0.205 0.000 1.292 148 T HN 0.433 nan 8.240 nan 0.000 0.480 149 F N 3.166 123.006 119.950 -0.184 0.000 2.423 149 F HA 0.276 4.803 4.527 -0.000 0.000 0.356 149 F C 0.842 176.554 175.800 -0.147 0.000 1.170 149 F CA -1.021 56.876 58.000 -0.172 0.000 1.163 149 F CB 0.619 39.457 39.000 -0.270 0.000 1.318 149 F HN 0.574 nan 8.300 nan 0.000 0.569 150 D N 2.690 123.142 120.400 0.086 0.000 2.325 150 D HA -0.006 4.633 4.640 -0.000 0.000 0.251 150 D C 1.288 177.547 176.300 -0.068 0.000 1.196 150 D CA -0.131 53.860 54.000 -0.016 0.000 0.866 150 D CB 1.329 42.107 40.800 -0.037 0.000 1.101 150 D HN 0.552 nan 8.370 nan 0.000 0.476 151 T N 1.126 115.610 114.554 -0.115 0.000 3.118 151 T HA 0.067 4.417 4.350 -0.000 0.000 0.260 151 T C 1.697 176.183 174.700 -0.356 0.000 1.139 151 T CA 0.563 62.608 62.100 -0.093 0.000 1.085 151 T CB 0.011 68.937 68.868 0.097 0.000 0.934 151 T HN 0.295 nan 8.240 nan 0.000 0.518 152 A N 1.772 124.173 122.820 -0.698 0.000 1.877 152 A HA 0.327 4.647 4.320 -0.000 0.000 0.216 152 A C 2.798 180.283 177.584 -0.165 0.000 1.186 152 A CA 1.677 53.373 52.037 -0.568 0.000 0.620 152 A CB -1.431 17.325 19.000 -0.406 0.000 0.822 152 A HN 0.725 nan 8.150 nan 0.000 0.443 153 A N -0.087 122.666 122.820 -0.112 0.000 1.841 153 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 153 A C 2.167 179.738 177.584 -0.023 0.000 1.195 153 A CA 1.483 53.496 52.037 -0.040 0.000 0.611 153 A CB -0.851 18.137 19.000 -0.021 0.000 0.835 153 A HN 0.463 nan 8.150 nan 0.000 0.443 154 L N -0.522 120.686 121.223 -0.025 0.000 2.021 154 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 154 L C 3.092 179.974 176.870 0.019 0.000 1.074 154 L CA 1.417 56.251 54.840 -0.011 0.000 0.760 154 L CB -0.734 41.331 42.059 0.009 0.000 0.889 154 L HN 0.468 nan 8.230 nan 0.000 0.433 155 A N 0.373 123.215 122.820 0.035 0.000 1.877 155 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 155 A C 2.450 180.064 177.584 0.050 0.000 1.186 155 A CA 1.824 53.899 52.037 0.063 0.000 0.620 155 A CB -1.383 17.683 19.000 0.111 0.000 0.822 155 A HN 0.458 nan 8.150 nan 0.000 0.443 156 G N -0.035 108.787 108.800 0.036 0.000 2.476 156 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 156 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 156 G C 1.516 176.440 174.900 0.040 0.000 1.164 156 G CA 1.406 46.526 45.100 0.034 0.000 0.768 156 G HN 0.565 nan 8.290 nan 0.000 0.560 157 L N 1.303 122.550 121.223 0.041 0.000 1.976 157 L HA 0.184 4.524 4.340 -0.000 0.000 0.209 157 L C 2.992 179.912 176.870 0.082 0.000 1.071 157 L CA 2.574 57.450 54.840 0.061 0.000 0.746 157 L CB -0.854 41.239 42.059 0.057 0.000 0.890 157 L HN 0.211 nan 8.230 nan 0.000 0.432 158 A N -1.440 121.430 122.820 0.084 0.000 2.014 158 A HA 0.055 4.374 4.320 -0.000 0.000 0.218 158 A C 1.843 179.473 177.584 0.077 0.000 1.163 158 A CA 1.831 53.931 52.037 0.106 0.000 0.652 158 A CB -0.387 18.674 19.000 0.102 0.000 0.808 158 A HN 0.542 nan 8.150 nan 0.000 0.449 159 L N -2.876 118.383 121.223 0.060 0.000 3.515 159 L HA 0.320 4.660 4.340 -0.000 0.000 0.322 159 L C 1.199 178.092 176.870 0.038 0.000 1.225 159 L CA 0.239 55.107 54.840 0.046 0.000 1.104 159 L CB 0.338 42.424 42.059 0.044 0.000 1.506 159 L HN 0.367 nan 8.230 nan 0.000 0.624 160 G N 0.901 109.725 108.800 0.040 0.000 2.341 160 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.292 160 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.292 160 G C 0.050 174.968 174.900 0.029 0.000 1.021 160 G CA 0.322 45.442 45.100 0.033 0.000 0.905 160 G HN 0.306 nan 8.290 nan 0.000 0.508 161 Q N -1.109 118.712 119.800 0.035 0.000 2.356 161 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 161 Q C 0.955 176.990 176.000 0.058 0.000 1.058 161 Q CA -0.237 55.586 55.803 0.034 0.000 0.802 161 Q CB 1.824 30.575 28.738 0.022 0.000 1.303 161 Q HN 0.185 nan 8.270 nan 0.000 0.444 162 T N -0.077 114.512 114.554 0.059 0.000 2.866 162 T HA 0.030 4.380 4.350 -0.000 0.000 0.250 162 T C 0.974 175.793 174.700 0.199 0.000 1.033 162 T CA 0.696 62.857 62.100 0.102 0.000 1.145 162 T CB 0.112 69.021 68.868 0.068 0.000 0.866 162 T HN 0.566 nan 8.240 nan 0.000 0.434 163 V N 2.246 122.196 119.914 0.060 0.000 2.614 163 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 163 V C 1.585 177.534 176.094 -0.240 0.000 1.049 163 V CA -0.701 61.565 62.300 -0.058 0.000 1.038 163 V CB 0.542 32.308 31.823 -0.096 0.000 0.980 163 V HN 0.189 nan 8.190 nan 0.000 0.481 164 L N 4.882 125.749 121.223 -0.594 0.000 2.042 164 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 164 L C 2.648 179.123 176.870 -0.659 0.000 1.076 164 L CA 2.705 57.109 54.840 -0.726 0.000 0.749 164 L CB -0.884 40.690 42.059 -0.808 0.000 0.893 164 L HN 1.064 nan 8.230 nan 0.000 0.432 165 S N -0.637 114.540 115.700 -0.873 0.000 2.351 165 S HA -0.262 4.208 4.470 -0.000 0.000 0.220 165 S C 1.974 176.252 174.600 -0.537 0.000 1.035 165 S CA 1.497 58.967 58.200 -1.216 0.000 1.031 165 S CB -0.763 61.928 63.200 -0.849 0.000 0.928 165 S HN 0.535 nan 8.310 nan 0.000 0.433 166 K N 1.759 121.976 120.400 -0.304 0.000 2.211 166 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 166 K C 2.518 179.056 176.600 -0.103 0.000 1.050 166 K CA 0.911 57.109 56.287 -0.147 0.000 0.945 166 K CB -0.493 31.952 32.500 -0.091 0.000 0.732 166 K HN 0.481 nan 8.250 nan 0.000 0.451 167 A N 1.205 123.955 122.820 -0.117 0.000 1.877 167 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 167 A C 2.418 179.985 177.584 -0.028 0.000 1.186 167 A CA 1.524 53.537 52.037 -0.040 0.000 0.620 167 A CB -1.015 17.989 19.000 0.008 0.000 0.822 167 A HN 0.406 nan 8.150 nan 0.000 0.443 168 C N -0.934 118.329 119.300 -0.062 0.000 2.429 168 C HA -0.140 4.319 4.460 -0.000 0.000 0.277 168 C C 2.867 177.871 174.990 0.024 0.000 1.262 168 C CA 1.111 60.133 59.018 0.007 0.000 1.733 168 C CB -1.552 26.226 27.740 0.064 0.000 2.010 168 C HN 0.693 nan 8.230 nan 0.000 0.483 169 Q N 0.621 120.421 119.800 -0.000 0.000 1.985 169 Q HA -0.216 4.124 4.340 -0.000 0.000 0.207 169 Q C 2.239 178.248 176.000 0.015 0.000 0.996 169 Q CA 2.579 58.393 55.803 0.018 0.000 0.851 169 Q CB -0.625 28.114 28.738 0.001 0.000 0.921 169 Q HN 0.703 nan 8.270 nan 0.000 0.418 170 T N 0.710 115.266 114.554 0.004 0.000 2.803 170 T HA -0.139 4.210 4.350 -0.000 0.000 0.269 170 T C 1.831 176.542 174.700 0.018 0.000 1.052 170 T CA 1.116 63.223 62.100 0.010 0.000 1.136 170 T CB -0.325 68.549 68.868 0.009 0.000 0.864 170 T HN 0.393 nan 8.240 nan 0.000 0.467 171 A N 1.042 123.875 122.820 0.022 0.000 2.172 171 A HA 0.480 4.800 4.320 -0.000 0.000 0.216 171 A C 1.486 179.085 177.584 0.025 0.000 1.154 171 A CA 0.856 52.910 52.037 0.028 0.000 0.701 171 A CB -1.011 18.010 19.000 0.035 0.000 0.789 171 A HN 1.004 nan 8.150 nan 0.000 0.465 175 F N 1.189 121.193 119.950 0.089 0.000 2.653 175 F HA 0.315 4.842 4.527 -0.000 0.000 0.327 175 F C -1.413 174.479 175.800 0.153 0.000 1.195 175 F CA -0.595 57.491 58.000 0.143 0.000 0.993 175 F CB 1.588 40.632 39.000 0.074 0.000 1.259 175 F HN 0.087 nan 8.300 nan 0.000 0.478 176 D N 3.511 123.826 120.400 -0.141 0.000 2.359 176 D HA 0.228 4.868 4.640 -0.000 0.000 0.230 176 D C 0.669 176.864 176.300 -0.175 0.000 1.118 176 D CA 0.288 54.192 54.000 -0.160 0.000 0.844 176 D CB 1.968 42.563 40.800 -0.342 0.000 1.059 176 D HN 0.536 nan 8.370 nan 0.000 0.493 177 S N 1.295 117.039 115.700 0.072 0.000 2.382 177 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 177 S C 2.144 176.759 174.600 0.025 0.000 1.027 177 S CA 1.672 59.957 58.200 0.141 0.000 0.991 177 S CB -0.086 63.205 63.200 0.151 0.000 0.823 177 S HN 0.792 nan 8.310 nan 0.000 0.469 178 T N 1.964 116.493 114.554 -0.042 0.000 2.685 178 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 178 T C 1.725 176.384 174.700 -0.068 0.000 1.034 178 T CA 1.710 63.775 62.100 -0.059 0.000 1.149 178 T CB -0.579 68.239 68.868 -0.083 0.000 0.860 178 T HN 0.670 nan 8.240 nan 0.000 0.449 179 Q N 1.532 121.222 119.800 -0.183 0.000 1.868 179 Q HA 0.410 4.750 4.340 -0.000 0.000 0.233 179 Q C 2.437 178.423 176.000 -0.022 0.000 0.967 179 Q CA 0.716 56.406 55.803 -0.187 0.000 0.863 179 Q CB -0.903 27.522 28.738 -0.522 0.000 0.907 179 Q HN 0.658 nan 8.270 nan 0.000 0.442 180 A N 1.894 124.682 122.820 -0.053 0.000 4.200 180 A HA -0.307 4.013 4.320 -0.000 0.000 0.265 180 A C 1.648 179.364 177.584 0.220 0.000 0.881 180 A CA 2.322 54.470 52.037 0.185 0.000 1.037 180 A CB -2.497 16.662 19.000 0.265 0.000 1.026 180 A HN 0.907 nan 8.150 nan 0.000 0.752 181 H N -1.502 117.605 119.070 0.062 0.000 3.058 181 H HA 0.393 4.949 4.556 -0.000 0.000 0.258 181 H C 0.804 176.159 175.328 0.045 0.000 1.015 181 H CA 1.046 57.121 56.048 0.045 0.000 1.210 181 H CB -0.537 29.232 29.762 0.011 0.000 1.481 181 H HN 0.675 nan 8.280 nan 0.000 0.492 182 S N 0.957 116.320 115.700 -0.561 0.000 2.481 182 S HA 0.358 4.828 4.470 -0.000 0.000 0.282 182 S C 1.559 176.063 174.600 -0.160 0.000 1.243 182 S CA 0.233 58.181 58.200 -0.421 0.000 1.078 182 S CB 0.513 63.525 63.200 -0.314 0.000 0.916 182 S HN 0.539 nan 8.310 nan 0.000 0.495 183 A N 5.713 128.460 122.820 -0.122 0.000 1.927 183 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 183 A C 2.007 179.523 177.584 -0.113 0.000 1.185 183 A CA 1.884 53.883 52.037 -0.064 0.000 0.639 183 A CB -0.868 18.124 19.000 -0.014 0.000 0.820 183 A HN 0.881 nan 8.150 nan 0.000 0.451 184 L N -1.919 119.157 121.223 -0.245 0.000 2.042 184 L HA -0.153 4.186 4.340 -0.000 0.000 0.210 184 L C 2.251 179.056 176.870 -0.108 0.000 1.076 184 L CA 2.334 56.999 54.840 -0.291 0.000 0.749 184 L CB -0.970 40.772 42.059 -0.528 0.000 0.893 184 L HN 0.532 nan 8.230 nan 0.000 0.432 185 Y N 0.314 120.494 120.300 -0.200 0.000 2.153 185 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 185 Y C 2.336 178.168 175.900 -0.114 0.000 1.127 185 Y CA 1.790 59.788 58.100 -0.170 0.000 1.131 185 Y CB -0.386 37.946 38.460 -0.212 0.000 0.995 185 Y HN 0.292 nan 8.280 nan 0.000 0.505 186 D N -0.611 119.740 120.400 -0.082 0.000 2.103 186 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 186 D C 2.100 178.352 176.300 -0.081 0.000 0.997 186 D CA 2.396 56.355 54.000 -0.068 0.000 0.833 186 D CB -0.791 40.030 40.800 0.035 0.000 0.961 186 D HN 0.338 nan 8.370 nan 0.000 0.447 187 T N 1.210 115.732 114.554 -0.053 0.000 2.624 187 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 187 T C 1.719 176.388 174.700 -0.052 0.000 1.041 187 T CA 1.601 63.681 62.100 -0.034 0.000 1.159 187 T CB -0.234 68.619 68.868 -0.024 0.000 0.863 187 T HN 0.201 nan 8.240 nan 0.000 0.434 188 E N 0.869 121.011 120.200 -0.097 0.000 2.077 188 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 188 E C 2.453 178.988 176.600 -0.108 0.000 0.989 188 E CA 0.934 57.279 56.400 -0.091 0.000 0.800 188 E CB -0.045 29.597 29.700 -0.097 0.000 0.746 188 E HN 0.260 nan 8.360 nan 0.000 0.452 189 R N -0.043 120.328 120.500 -0.215 0.000 2.081 189 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 189 R C 2.457 178.753 176.300 -0.006 0.000 1.131 189 R CA 1.562 57.570 56.100 -0.154 0.000 0.960 189 R CB -1.206 28.946 30.300 -0.247 0.000 0.856 189 R HN 0.228 nan 8.270 nan 0.000 0.436 190 T N 1.493 116.055 114.554 0.013 0.000 2.684 190 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 190 T C 1.935 176.700 174.700 0.108 0.000 1.036 190 T CA 1.758 63.906 62.100 0.080 0.000 1.148 190 T CB -0.314 68.599 68.868 0.074 0.000 0.863 190 T HN 0.389 nan 8.240 nan 0.000 0.436 191 A N 1.072 123.935 122.820 0.071 0.000 1.883 191 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 191 A C 2.610 180.287 177.584 0.154 0.000 1.186 191 A CA 1.797 53.903 52.037 0.115 0.000 0.624 191 A CB -1.124 17.916 19.000 0.066 0.000 0.822 191 A HN 0.366 nan 8.150 nan 0.000 0.444 192 V N -0.069 119.898 119.914 0.088 0.000 2.255 192 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 192 V C 2.477 178.629 176.094 0.097 0.000 1.051 192 V CA 1.985 64.331 62.300 0.077 0.000 1.018 192 V CB -1.133 30.712 31.823 0.037 0.000 0.641 192 V HN 0.598 nan 8.190 nan 0.000 0.445 193 L N -0.174 121.112 121.223 0.105 0.000 1.997 193 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 193 L C 2.222 179.182 176.870 0.150 0.000 1.074 193 L CA 2.414 57.323 54.840 0.116 0.000 0.763 193 L CB -0.858 41.278 42.059 0.128 0.000 0.890 193 L HN 0.318 nan 8.230 nan 0.000 0.434 194 F N -0.162 119.811 119.950 0.038 0.000 2.046 194 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 194 F C 2.591 178.414 175.800 0.038 0.000 1.123 194 F CA 1.946 59.961 58.000 0.025 0.000 1.199 194 F CB -1.100 37.912 39.000 0.019 0.000 0.972 194 F HN 0.248 nan 8.300 nan 0.000 0.474 195 C N 0.485 119.838 119.300 0.089 0.000 2.375 195 C HA -0.279 4.181 4.460 -0.000 0.000 0.274 195 C C 2.768 177.737 174.990 -0.035 0.000 1.190 195 C CA 1.798 60.812 59.018 -0.007 0.000 1.775 195 C CB -1.315 26.479 27.740 0.088 0.000 2.067 195 C HN 0.674 nan 8.230 nan 0.000 0.463 196 E N 0.939 121.144 120.200 0.008 0.000 2.058 196 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 196 E C 1.772 178.377 176.600 0.009 0.000 0.997 196 E CA 1.662 58.073 56.400 0.018 0.000 0.801 196 E CB -0.497 29.221 29.700 0.031 0.000 0.746 196 E HN 0.639 nan 8.360 nan 0.000 0.450 197 I N -0.144 120.407 120.570 -0.032 0.000 2.127 197 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 197 I C 2.307 178.394 176.117 -0.050 0.000 1.075 197 I CA 1.197 62.479 61.300 -0.030 0.000 1.334 197 I CB -0.382 37.584 38.000 -0.058 0.000 1.040 197 I HN 0.063 nan 8.210 nan 0.000 0.405 198 V N 1.133 120.904 119.914 -0.237 0.000 2.332 198 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 198 V C 2.129 178.224 176.094 0.002 0.000 1.055 198 V CA 1.956 64.114 62.300 -0.237 0.000 1.038 198 V CB -0.910 30.657 31.823 -0.427 0.000 0.651 198 V HN 0.456 nan 8.190 nan 0.000 0.450 199 N N 0.089 118.840 118.700 0.086 0.000 2.135 199 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 199 N C 2.001 177.718 175.510 0.346 0.000 1.027 199 N CA 1.278 54.513 53.050 0.308 0.000 0.849 199 N CB -0.398 38.286 38.487 0.328 0.000 1.002 199 N HN 0.414 nan 8.380 nan 0.000 0.425 200 R N 0.175 120.800 120.500 0.209 0.000 2.117 200 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 200 R C 2.219 178.641 176.300 0.202 0.000 1.143 200 R CA 1.266 57.468 56.100 0.170 0.000 0.968 200 R CB -0.333 30.038 30.300 0.118 0.000 0.863 200 R HN 0.396 nan 8.270 nan 0.000 0.444 201 W N 1.759 123.087 121.300 0.047 0.000 2.335 201 W HA -0.268 4.392 4.660 -0.000 0.000 0.311 201 W C 1.789 178.357 176.519 0.081 0.000 1.213 201 W CA 1.928 59.299 57.345 0.044 0.000 1.274 201 W CB -0.309 29.154 29.460 0.005 0.000 1.148 201 W HN 0.143 nan 8.180 nan 0.000 0.498 202 K N 0.541 121.144 120.400 0.338 0.000 2.057 202 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 202 K C 2.281 178.988 176.600 0.177 0.000 1.049 202 K CA 1.504 57.921 56.287 0.217 0.000 0.931 202 K CB -0.277 32.243 32.500 0.035 0.000 0.714 202 K HN 0.009 nan 8.250 nan 0.000 0.440 203 R N 0.374 121.054 120.500 0.299 0.000 2.096 203 R HA -0.092 4.248 4.340 -0.000 0.000 0.240 203 R C 1.835 178.184 176.300 0.081 0.000 1.139 203 R CA 1.548 57.800 56.100 0.253 0.000 0.952 203 R CB -0.270 30.150 30.300 0.200 0.000 0.854 203 R HN 0.206 nan 8.270 nan 0.000 0.436 204 L N 0.263 121.479 121.223 -0.012 0.000 2.682 204 L HA 0.184 4.524 4.340 -0.000 0.000 0.240 204 L C 0.671 177.440 176.870 -0.168 0.000 1.178 204 L CA 0.137 54.914 54.840 -0.105 0.000 0.970 204 L CB 0.044 42.003 42.059 -0.166 0.000 1.179 204 L HN 0.457 nan 8.230 nan 0.000 0.435 205 G N 0.087 108.821 108.800 -0.111 0.000 2.272 205 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 205 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 205 G C 0.824 175.601 174.900 -0.205 0.000 1.067 205 G CA 0.235 45.266 45.100 -0.115 0.000 0.902 205 G HN 0.536 nan 8.290 nan 0.000 0.500 206 G N -1.012 107.588 108.800 -0.334 0.000 2.437 206 G HA2 0.246 4.206 3.960 -0.000 0.000 0.212 206 G HA3 0.246 4.206 3.960 -0.000 0.000 0.212 206 G C 0.729 175.770 174.900 0.236 0.000 1.174 206 G CA 0.706 45.442 45.100 -0.608 0.000 0.811 206 G HN 0.634 nan 8.290 nan 0.000 0.537 207 W N 1.584 122.993 121.300 0.181 0.000 2.666 207 W HA 0.556 5.216 4.660 -0.000 0.000 0.334 207 W C -2.543 173.973 176.519 -0.005 0.000 1.051 207 W CA -2.143 55.297 57.345 0.158 0.000 1.224 207 W CB 1.910 31.467 29.460 0.162 0.000 1.405 207 W HN -0.030 nan 8.180 nan 0.000 0.513 208 P HA 0.306 nan 4.420 nan 0.000 0.302 208 P C -0.662 176.317 177.300 -0.536 0.000 1.301 208 P CA -0.086 62.349 63.100 -1.108 0.000 0.745 208 P CB 0.879 32.086 31.700 -0.822 0.000 1.331 209 L N 0.000 120.903 121.223 -0.534 0.000 2.949 209 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 209 L CA 0.000 54.681 54.840 -0.265 0.000 0.813 209 L CB 0.000 41.934 42.059 -0.209 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502