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 1znb_1_A DATA FIRST_RESID 20 DATA SEQUENCE KSVKISDDIS ITQLSDKVYT YVSLAEIEXX GMVPSNGMIV INNHQAALLD DATA SEQUENCE TPINDAQTET LVNWVADSLH AKVTTFIPNH WHGDCIGGLG YLQKKGVQSY DATA SEQUENCE ANQMTIDLAK EKGLPVPEHG FTDSLTVSLD GMPLQCYYLG GGHATDNIVV DATA SEQUENCE WLPTENILFG GCMLKDNQAT SIGNISDADV TAWPKTLDKV KAKFPSARYV DATA SEQUENCE VPGHGDYGGT ELIEHTKQIV NQYIESTSKP 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.624 176.600 0.041 0.000 0.988 20 K CA 0.000 56.310 56.287 0.038 0.000 0.838 20 K CB 0.000 32.519 32.500 0.031 0.000 1.064 21 S N 0.878 116.598 115.700 0.034 0.000 2.592 21 S HA 0.465 4.935 4.470 -0.000 0.000 0.271 21 S C -0.110 174.495 174.600 0.007 0.000 1.326 21 S CA -0.563 57.650 58.200 0.021 0.000 1.024 21 S CB 1.239 64.445 63.200 0.010 0.000 0.921 21 S HN 0.433 nan 8.310 nan 0.000 0.527 22 V N 2.467 122.370 119.914 -0.018 0.000 2.357 22 V HA 0.689 4.808 4.120 -0.000 0.000 0.284 22 V C 0.671 176.686 176.094 -0.132 0.000 1.018 22 V CA -0.662 61.617 62.300 -0.035 0.000 0.841 22 V CB 0.732 32.569 31.823 0.024 0.000 0.991 22 V HN 1.181 nan 8.190 nan 0.000 0.437 23 K N 5.455 125.796 120.400 -0.100 0.000 2.218 23 K HA 0.798 5.118 4.320 -0.000 0.000 0.276 23 K C -0.428 176.068 176.600 -0.174 0.000 1.022 23 K CA -0.219 55.992 56.287 -0.127 0.000 0.946 23 K CB 1.140 33.597 32.500 -0.071 0.000 1.000 23 K HN 0.904 nan 8.250 nan 0.000 0.468 24 I N -2.254 118.178 120.570 -0.229 0.000 3.445 24 I HA 0.646 4.816 4.170 -0.000 0.000 0.303 24 I C 0.291 176.322 176.117 -0.143 0.000 1.129 24 I CA -0.911 60.252 61.300 -0.228 0.000 0.989 24 I CB 1.939 39.668 38.000 -0.451 0.000 1.314 24 I HN 0.516 nan 8.210 nan 0.000 0.488 25 S N 0.361 115.998 115.700 -0.105 0.000 2.658 25 S HA -0.020 4.450 4.470 -0.000 0.000 0.249 25 S C 0.038 174.585 174.600 -0.089 0.000 1.363 25 S CA 0.341 58.496 58.200 -0.075 0.000 0.964 25 S CB -0.203 62.965 63.200 -0.054 0.000 0.973 25 S HN 0.888 nan 8.310 nan 0.000 0.588 26 D N 1.617 121.975 120.400 -0.070 0.000 2.701 26 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 26 D C -0.738 175.525 176.300 -0.062 0.000 1.155 26 D CA 0.968 54.927 54.000 -0.068 0.000 0.649 26 D CB -1.464 39.285 40.800 -0.086 0.000 1.050 26 D HN 0.683 nan 8.370 nan 0.000 0.425 27 D N -1.081 119.286 120.400 -0.054 0.000 2.697 27 D HA -0.229 4.411 4.640 -0.000 0.000 0.235 27 D C 0.406 176.680 176.300 -0.045 0.000 1.167 27 D CA 0.819 54.795 54.000 -0.041 0.000 0.656 27 D CB -1.238 39.549 40.800 -0.020 0.000 1.025 27 D HN 0.534 nan 8.370 nan 0.000 0.419 28 I N 0.074 120.594 120.570 -0.083 0.000 2.545 28 I HA 0.301 4.470 4.170 -0.000 0.000 0.292 28 I C 0.365 176.396 176.117 -0.143 0.000 1.040 28 I CA -0.630 60.612 61.300 -0.097 0.000 1.068 28 I CB 2.143 40.042 38.000 -0.168 0.000 1.251 28 I HN 0.072 nan 8.210 nan 0.000 0.424 29 S N 5.881 121.521 115.700 -0.100 0.000 2.599 29 S HA 0.901 5.370 4.470 -0.000 0.000 0.294 29 S C -0.973 173.556 174.600 -0.118 0.000 1.094 29 S CA -0.664 57.456 58.200 -0.133 0.000 0.931 29 S CB 2.227 65.387 63.200 -0.066 0.000 1.093 29 S HN 0.401 nan 8.310 nan 0.000 0.488 30 I N 1.170 121.643 120.570 -0.162 0.000 2.569 30 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 30 I C -0.532 175.605 176.117 0.033 0.000 1.088 30 I CA -0.250 61.000 61.300 -0.083 0.000 1.047 30 I CB 2.600 40.416 38.000 -0.306 0.000 1.237 30 I HN 0.720 nan 8.210 nan 0.000 0.421 31 T N 4.232 118.830 114.554 0.073 0.000 2.829 31 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 31 T C -0.663 174.022 174.700 -0.025 0.000 0.999 31 T CA -0.618 61.506 62.100 0.041 0.000 0.983 31 T CB 1.648 70.524 68.868 0.013 0.000 0.968 31 T HN 0.561 nan 8.240 nan 0.000 0.446 32 Q N 2.634 122.353 119.800 -0.134 0.000 2.274 32 Q HA 0.415 4.755 4.340 -0.000 0.000 0.256 32 Q C 0.106 175.834 176.000 -0.453 0.000 0.927 32 Q CA -0.400 55.087 55.803 -0.527 0.000 0.939 32 Q CB 0.562 28.945 28.738 -0.592 0.000 1.201 32 Q HN 0.681 nan 8.270 nan 0.000 0.426 33 L N 1.905 122.814 121.223 -0.524 0.000 2.470 33 L HA 0.234 4.574 4.340 -0.000 0.000 0.219 33 L C 0.601 177.316 176.870 -0.259 0.000 1.071 33 L CA 0.084 54.614 54.840 -0.517 0.000 0.850 33 L CB 0.447 42.091 42.059 -0.693 0.000 1.040 33 L HN 0.673 nan 8.230 nan 0.000 0.475 34 S N -3.040 112.492 115.700 -0.279 0.000 2.688 34 S HA 0.256 4.726 4.470 -0.000 0.000 0.275 34 S C -0.054 174.412 174.600 -0.224 0.000 1.175 34 S CA -0.762 57.338 58.200 -0.168 0.000 0.818 34 S CB 1.334 64.474 63.200 -0.100 0.000 1.157 34 S HN -0.052 nan 8.310 nan 0.000 0.482 35 D N 0.593 120.915 120.400 -0.130 0.000 2.221 35 D HA -0.024 4.616 4.640 -0.000 0.000 0.204 35 D C 1.028 177.292 176.300 -0.061 0.000 0.982 35 D CA 1.252 55.194 54.000 -0.096 0.000 0.857 35 D CB 0.009 40.781 40.800 -0.047 0.000 0.934 35 D HN 0.531 nan 8.370 nan 0.000 0.475 36 K N -0.260 120.102 120.400 -0.063 0.000 2.374 36 K HA 0.185 4.504 4.320 -0.000 0.000 0.202 36 K C -0.332 176.289 176.600 0.035 0.000 1.040 36 K CA 0.001 56.290 56.287 0.003 0.000 1.085 36 K CB 2.086 34.571 32.500 -0.026 0.000 0.873 36 K HN -0.126 nan 8.250 nan 0.000 0.539 37 V N 1.448 121.319 119.914 -0.071 0.000 2.588 37 V HA 0.392 4.511 4.120 -0.000 0.000 0.304 37 V C -1.263 174.730 176.094 -0.169 0.000 1.042 37 V CA -0.949 61.321 62.300 -0.050 0.000 0.877 37 V CB 1.146 32.901 31.823 -0.114 0.000 0.996 37 V HN 0.010 nan 8.190 nan 0.000 0.425 38 Y N 1.145 121.393 120.300 -0.086 0.000 2.545 38 Y HA 0.703 5.253 4.550 -0.000 0.000 0.348 38 Y C 0.325 176.142 175.900 -0.138 0.000 1.002 38 Y CA -0.729 57.322 58.100 -0.083 0.000 1.039 38 Y CB 2.458 40.944 38.460 0.042 0.000 1.271 38 Y HN 0.559 nan 8.280 nan 0.000 0.467 39 T N 2.525 117.057 114.554 -0.038 0.000 2.841 39 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 39 T C -1.478 173.192 174.700 -0.051 0.000 1.000 39 T CA -0.485 61.516 62.100 -0.165 0.000 0.977 39 T CB 0.274 68.944 68.868 -0.329 0.000 0.979 39 T HN 0.497 nan 8.240 nan 0.000 0.446 40 Y N 2.195 122.433 120.300 -0.103 0.000 2.549 40 Y HA 0.846 5.396 4.550 -0.000 0.000 0.339 40 Y C -1.460 174.400 175.900 -0.066 0.000 1.053 40 Y CA -1.400 56.645 58.100 -0.090 0.000 1.105 40 Y CB 1.100 39.495 38.460 -0.107 0.000 1.258 40 Y HN 0.306 nan 8.280 nan 0.000 0.478 41 V N 2.955 122.940 119.914 0.119 0.000 2.443 41 V HA 0.475 4.595 4.120 -0.000 0.000 0.293 41 V C -0.864 175.335 176.094 0.174 0.000 1.021 41 V CA -0.641 61.704 62.300 0.074 0.000 0.848 41 V CB 1.233 33.076 31.823 0.034 0.000 0.998 41 V HN 0.932 nan 8.190 nan 0.000 0.424 42 S N 5.706 121.536 115.700 0.217 0.000 2.456 42 S HA 0.802 5.272 4.470 -0.000 0.000 0.316 42 S C -0.754 173.902 174.600 0.094 0.000 1.089 42 S CA -0.748 57.537 58.200 0.141 0.000 1.101 42 S CB 1.213 64.501 63.200 0.147 0.000 0.995 42 S HN 0.493 nan 8.310 nan 0.000 0.468 43 L N 2.796 124.050 121.223 0.052 0.000 2.326 43 L HA 0.785 5.125 4.340 -0.000 0.000 0.278 43 L C 0.346 177.235 176.870 0.033 0.000 1.092 43 L CA -0.429 54.437 54.840 0.043 0.000 0.810 43 L CB 1.048 43.121 42.059 0.024 0.000 1.153 43 L HN 0.934 nan 8.230 nan 0.000 0.439 44 A N 2.338 125.181 122.820 0.038 0.000 2.515 44 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 44 A C -1.029 176.568 177.584 0.021 0.000 1.059 44 A CA -0.633 51.420 52.037 0.028 0.000 0.698 44 A CB 1.745 20.768 19.000 0.038 0.000 1.289 44 A HN 0.591 nan 8.150 nan 0.000 0.404 45 E N 1.466 121.673 120.200 0.012 0.000 2.229 45 E HA 0.380 4.730 4.350 -0.000 0.000 0.283 45 E C 0.304 176.909 176.600 0.007 0.000 1.030 45 E CA -0.099 56.305 56.400 0.008 0.000 0.836 45 E CB 0.856 30.558 29.700 0.004 0.000 1.068 45 E HN 0.604 nan 8.360 nan 0.000 0.401 46 I N 0.873 121.445 120.570 0.003 0.000 5.672 46 I HA 0.362 4.532 4.170 -0.000 0.000 0.229 46 I C 0.962 177.078 176.117 -0.001 0.000 0.911 46 I CA -0.348 60.952 61.300 -0.001 0.000 1.682 46 I CB -0.646 37.349 38.000 -0.009 0.000 1.427 46 I HN 0.331 nan 8.210 nan 0.000 0.459 51 M N 3.135 122.737 119.600 0.004 0.000 2.435 51 M HA 0.240 4.720 4.480 -0.000 0.000 0.344 51 M C 0.185 176.494 176.300 0.015 0.000 1.329 51 M CA -0.415 54.891 55.300 0.009 0.000 1.320 51 M CB 0.600 33.205 32.600 0.007 0.000 1.309 51 M HN 0.202 nan 8.290 nan 0.000 0.451 52 V N 7.011 126.936 119.914 0.019 0.000 2.498 52 V HA 0.360 4.480 4.120 -0.000 0.000 0.279 52 V C -1.857 174.281 176.094 0.073 0.000 1.048 52 V CA -1.234 61.084 62.300 0.030 0.000 0.967 52 V CB 1.116 32.944 31.823 0.008 0.000 0.988 52 V HN 0.549 nan 8.190 nan 0.000 0.473 53 P HA 0.361 nan 4.420 nan 0.000 0.285 53 P C -0.718 176.723 177.300 0.235 0.000 1.259 53 P CA -0.325 62.850 63.100 0.125 0.000 0.794 53 P CB 1.535 33.291 31.700 0.094 0.000 0.940 54 S N 2.322 118.115 115.700 0.156 0.000 2.542 54 S HA 0.488 4.958 4.470 -0.000 0.000 0.293 54 S C -0.351 174.207 174.600 -0.071 0.000 1.089 54 S CA -0.589 57.642 58.200 0.052 0.000 0.961 54 S CB 1.029 64.288 63.200 0.099 0.000 1.062 54 S HN 0.419 nan 8.310 nan 0.000 0.483 55 N N 0.473 119.047 118.700 -0.209 0.000 2.404 55 N HA 0.835 5.575 4.740 -0.000 0.000 0.297 55 N C -0.022 175.154 175.510 -0.556 0.000 1.163 55 N CA -0.486 52.337 53.050 -0.378 0.000 0.864 55 N CB 1.886 40.267 38.487 -0.176 0.000 1.247 55 N HN 0.795 nan 8.380 nan 0.000 0.510 56 G N -0.506 107.554 108.800 -1.233 0.000 2.606 56 G HA2 0.642 4.601 3.960 -0.000 0.000 0.300 56 G HA3 0.642 4.601 3.960 -0.000 0.000 0.300 56 G C -1.511 172.779 174.900 -1.016 0.000 1.360 56 G CA -0.465 43.982 45.100 -1.090 0.000 0.783 56 G HN 0.263 nan 8.290 nan 0.000 0.484 57 M N -0.250 119.016 119.600 -0.556 0.000 2.619 57 M HA 0.601 5.081 4.480 -0.000 0.000 0.297 57 M C -1.322 174.996 176.300 0.031 0.000 1.229 57 M CA -0.633 54.485 55.300 -0.304 0.000 0.860 57 M CB 1.871 34.220 32.600 -0.418 0.000 1.741 57 M HN 0.379 nan 8.290 nan 0.000 0.462 58 I N 1.427 122.054 120.570 0.095 0.000 2.447 58 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 58 I C -0.863 175.328 176.117 0.124 0.000 1.023 58 I CA -0.681 60.698 61.300 0.131 0.000 1.083 58 I CB 2.102 40.184 38.000 0.137 0.000 1.245 58 I HN 0.291 nan 8.210 nan 0.000 0.434 59 V N 7.366 127.328 119.914 0.080 0.000 2.448 59 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 59 V C -0.197 175.926 176.094 0.048 0.000 1.025 59 V CA -0.489 61.845 62.300 0.056 0.000 0.859 59 V CB 1.935 33.767 31.823 0.015 0.000 0.988 59 V HN 0.469 nan 8.190 nan 0.000 0.431 60 I N 4.364 124.963 120.570 0.047 0.000 2.465 60 I HA 0.535 4.704 4.170 -0.000 0.000 0.291 60 I C -0.599 175.502 176.117 -0.025 0.000 1.014 60 I CA -0.344 60.962 61.300 0.009 0.000 1.093 60 I CB 2.065 40.070 38.000 0.007 0.000 1.267 60 I HN 0.616 nan 8.210 nan 0.000 0.431 61 N N 5.113 123.787 118.700 -0.044 0.000 2.478 61 N HA 0.324 5.064 4.740 -0.000 0.000 0.291 61 N C -0.853 174.619 175.510 -0.064 0.000 1.090 61 N CA -0.396 52.619 53.050 -0.058 0.000 0.911 61 N CB 0.887 39.353 38.487 -0.035 0.000 1.546 61 N HN 0.461 nan 8.380 nan 0.000 0.500 62 N N 3.519 122.154 118.700 -0.108 0.000 2.740 62 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 62 N C -0.826 174.692 175.510 0.014 0.000 1.062 62 N CA 1.153 54.172 53.050 -0.052 0.000 0.704 62 N CB -1.421 37.082 38.487 0.027 0.000 0.968 62 N HN 0.789 nan 8.380 nan 0.000 0.547 63 H N -3.214 115.863 119.070 0.012 0.000 2.958 63 H HA -0.207 4.349 4.556 -0.000 0.000 0.274 63 H C -0.091 175.241 175.328 0.007 0.000 1.184 63 H CA 1.500 57.554 56.048 0.011 0.000 1.143 63 H CB -1.474 28.296 29.762 0.013 0.000 1.297 63 H HN 0.620 nan 8.280 nan 0.000 0.356 64 Q N -0.418 119.405 119.800 0.039 0.000 2.375 64 Q HA 0.825 5.165 4.340 -0.000 0.000 0.271 64 Q C -0.531 175.483 176.000 0.023 0.000 1.074 64 Q CA -0.225 55.602 55.803 0.041 0.000 0.808 64 Q CB 3.035 31.799 28.738 0.044 0.000 1.327 64 Q HN 0.381 nan 8.270 nan 0.000 0.441 65 A N 0.956 123.798 122.820 0.037 0.000 2.401 65 A HA 0.893 5.213 4.320 -0.000 0.000 0.310 65 A C -1.354 176.275 177.584 0.075 0.000 1.075 65 A CA -0.608 51.454 52.037 0.042 0.000 0.746 65 A CB 1.524 20.541 19.000 0.028 0.000 1.277 65 A HN 0.692 nan 8.150 nan 0.000 0.425 66 A N 1.200 124.068 122.820 0.079 0.000 2.288 66 A HA 0.644 4.964 4.320 -0.000 0.000 0.320 66 A C -0.887 176.781 177.584 0.140 0.000 1.217 66 A CA -0.413 51.691 52.037 0.111 0.000 0.840 66 A CB 0.573 19.616 19.000 0.071 0.000 1.179 66 A HN 1.367 nan 8.150 nan 0.000 0.504 67 L N 3.566 124.923 121.223 0.225 0.000 2.272 67 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 67 L C -0.875 176.166 176.870 0.284 0.000 1.032 67 L CA -0.170 54.846 54.840 0.293 0.000 0.810 67 L CB 0.823 43.105 42.059 0.373 0.000 1.205 67 L HN 0.595 nan 8.230 nan 0.000 0.422 68 L N 5.499 126.835 121.223 0.188 0.000 2.283 68 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 68 L C -0.886 176.149 176.870 0.275 0.000 1.033 68 L CA -0.734 54.188 54.840 0.136 0.000 0.848 68 L CB 0.545 42.677 42.059 0.121 0.000 1.226 68 L HN 0.658 nan 8.230 nan 0.000 0.429 69 D N 0.342 120.943 120.400 0.335 0.000 10.730 69 D HA -0.120 4.520 4.640 -0.000 0.000 0.336 69 D C -0.145 176.539 176.300 0.639 0.000 3.136 69 D CA 1.002 55.299 54.000 0.495 0.000 2.711 69 D CB 0.292 41.339 40.800 0.411 0.000 1.218 69 D HN 0.709 nan 8.370 nan 0.000 0.943 70 T N -1.560 113.310 114.554 0.527 0.000 2.950 70 T HA 0.838 5.187 4.350 -0.000 0.000 0.288 70 T C -2.668 172.189 174.700 0.260 0.000 1.035 70 T CA -1.758 60.524 62.100 0.303 0.000 1.028 70 T CB 2.295 71.208 68.868 0.075 0.000 1.109 70 T HN 0.029 nan 8.240 nan 0.000 0.514 71 P HA 0.251 nan 4.420 nan 0.000 0.275 71 P C 1.260 178.610 177.300 0.083 0.000 1.270 71 P CA -0.633 62.545 63.100 0.130 0.000 0.791 71 P CB 0.256 31.956 31.700 -0.000 0.000 1.089 72 I N -2.362 118.249 120.570 0.068 0.000 2.916 72 I HA -0.029 4.140 4.170 -0.000 0.000 0.267 72 I C 0.186 176.320 176.117 0.028 0.000 1.263 72 I CA 0.859 62.191 61.300 0.053 0.000 1.471 72 I CB -0.861 37.168 38.000 0.049 0.000 1.089 72 I HN 0.237 nan 8.210 nan 0.000 0.468 73 N N -1.218 117.483 118.700 0.001 0.000 2.732 73 N HA 0.207 4.946 4.740 -0.000 0.000 0.259 73 N C -0.219 175.260 175.510 -0.052 0.000 1.402 73 N CA -0.674 52.367 53.050 -0.014 0.000 0.829 73 N CB 0.621 39.099 38.487 -0.015 0.000 1.495 73 N HN -0.218 nan 8.380 nan 0.000 0.511 74 D N 0.031 120.401 120.400 -0.049 0.000 2.123 74 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 74 D C 1.775 177.929 176.300 -0.245 0.000 0.992 74 D CA 2.124 56.069 54.000 -0.091 0.000 0.833 74 D CB -0.600 40.196 40.800 -0.007 0.000 0.954 74 D HN 0.684 nan 8.370 nan 0.000 0.455 75 A N 0.781 123.499 122.820 -0.169 0.000 1.883 75 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 75 A C 2.138 179.595 177.584 -0.211 0.000 1.186 75 A CA 1.695 53.621 52.037 -0.185 0.000 0.624 75 A CB -0.678 18.259 19.000 -0.105 0.000 0.822 75 A HN 0.246 nan 8.150 nan 0.000 0.444 76 Q N -1.226 118.476 119.800 -0.165 0.000 2.123 76 Q HA -0.099 4.240 4.340 -0.000 0.000 0.199 76 Q C 2.193 178.060 176.000 -0.221 0.000 0.966 76 Q CA 1.686 57.393 55.803 -0.161 0.000 0.845 76 Q CB -0.299 28.376 28.738 -0.105 0.000 0.907 76 Q HN 0.698 nan 8.270 nan 0.000 0.439 77 T N 0.996 115.405 114.554 -0.242 0.000 2.746 77 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 77 T C 1.640 176.103 174.700 -0.395 0.000 1.039 77 T CA 1.576 63.521 62.100 -0.258 0.000 1.142 77 T CB -0.176 68.597 68.868 -0.157 0.000 0.866 77 T HN 0.394 nan 8.240 nan 0.000 0.444 78 E N 0.452 120.210 120.200 -0.737 0.000 2.058 78 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 78 E C 2.191 178.613 176.600 -0.296 0.000 0.997 78 E CA 1.551 57.457 56.400 -0.824 0.000 0.801 78 E CB -0.152 29.044 29.700 -0.841 0.000 0.746 78 E HN 0.369 nan 8.360 nan 0.000 0.450 79 T N 1.454 115.870 114.554 -0.230 0.000 2.684 79 T HA -0.195 4.154 4.350 -0.000 0.000 0.267 79 T C 1.771 176.432 174.700 -0.065 0.000 1.036 79 T CA 1.338 63.367 62.100 -0.118 0.000 1.148 79 T CB -0.334 68.459 68.868 -0.126 0.000 0.863 79 T HN 0.144 nan 8.240 nan 0.000 0.436 80 L N 1.260 122.405 121.223 -0.130 0.000 2.017 80 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 80 L C 2.458 179.344 176.870 0.027 0.000 1.073 80 L CA 1.535 56.311 54.840 -0.106 0.000 0.745 80 L CB -0.761 41.119 42.059 -0.298 0.000 0.894 80 L HN 0.076 nan 8.230 nan 0.000 0.432 81 V N 0.423 120.342 119.914 0.008 0.000 2.407 81 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 81 V C 2.305 178.440 176.094 0.069 0.000 1.055 81 V CA 1.899 64.245 62.300 0.076 0.000 1.049 81 V CB -1.005 30.934 31.823 0.193 0.000 0.662 81 V HN 0.516 nan 8.190 nan 0.000 0.455 82 N N -1.189 117.548 118.700 0.062 0.000 2.270 82 N HA -0.167 4.572 4.740 -0.000 0.000 0.181 82 N C 1.337 176.869 175.510 0.037 0.000 1.016 82 N CA 1.264 54.341 53.050 0.044 0.000 0.870 82 N CB -0.420 38.089 38.487 0.037 0.000 0.979 82 N HN 0.715 nan 8.380 nan 0.000 0.431 83 W N 1.293 122.535 121.300 -0.097 0.000 2.381 83 W HA -0.059 4.601 4.660 -0.001 0.000 0.301 83 W C 1.753 178.180 176.519 -0.153 0.000 1.205 83 W CA 0.825 58.098 57.345 -0.120 0.000 1.285 83 W CB -0.314 29.067 29.460 -0.132 0.000 1.133 83 W HN -0.221 nan 8.180 nan 0.000 0.521 84 V N 1.320 121.177 119.914 -0.094 0.000 2.407 84 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 84 V C 2.444 178.321 176.094 -0.361 0.000 1.055 84 V CA 2.158 64.269 62.300 -0.315 0.000 1.049 84 V CB -1.623 30.157 31.823 -0.071 0.000 0.662 84 V HN 0.326 nan 8.190 nan 0.000 0.455 85 A N -0.228 122.468 122.820 -0.205 0.000 1.872 85 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 85 A C 2.002 179.450 177.584 -0.226 0.000 1.187 85 A CA 1.776 53.722 52.037 -0.150 0.000 0.614 85 A CB -0.522 18.446 19.000 -0.054 0.000 0.826 85 A HN 0.526 nan 8.150 nan 0.000 0.442 86 D N -0.173 120.066 120.400 -0.268 0.000 2.097 86 D HA -0.044 4.595 4.640 -0.000 0.000 0.197 86 D C 2.135 178.133 176.300 -0.503 0.000 0.984 86 D CA 1.811 55.650 54.000 -0.268 0.000 0.826 86 D CB -0.192 40.510 40.800 -0.164 0.000 0.973 86 D HN 0.405 nan 8.370 nan 0.000 0.460 87 S N -0.433 114.771 115.700 -0.826 0.000 2.499 87 S HA 0.191 4.661 4.470 -0.000 0.000 0.225 87 S C 1.887 175.856 174.600 -1.052 0.000 1.050 87 S CA -0.077 57.554 58.200 -0.949 0.000 0.928 87 S CB 0.577 63.083 63.200 -1.157 0.000 0.803 87 S HN 0.139 nan 8.310 nan 0.000 0.506 88 L N 0.737 121.333 121.223 -1.045 0.000 2.607 88 L HA 0.299 4.638 4.340 -0.000 0.000 0.228 88 L C -0.347 176.260 176.870 -0.439 0.000 1.123 88 L CA 0.117 54.537 54.840 -0.700 0.000 0.890 88 L CB -0.557 41.088 42.059 -0.690 0.000 1.103 88 L HN 0.392 nan 8.230 nan 0.000 0.468 89 H N -0.351 118.610 119.070 -0.181 0.000 2.655 89 H HA -0.136 4.419 4.556 -0.001 0.000 0.313 89 H C 0.185 175.549 175.328 0.060 0.000 1.141 89 H CA 0.291 56.318 56.048 -0.035 0.000 1.138 89 H CB -1.091 28.703 29.762 0.053 0.000 1.446 89 H HN 0.495 nan 8.280 nan 0.000 0.415 90 A N 0.922 123.733 122.820 -0.016 0.000 2.393 90 A HA 0.555 4.875 4.320 -0.000 0.000 0.306 90 A C -0.321 177.264 177.584 0.001 0.000 1.050 90 A CA -0.926 51.124 52.037 0.020 0.000 0.724 90 A CB 1.559 20.535 19.000 -0.040 0.000 1.248 90 A HN 0.264 nan 8.150 nan 0.000 0.424 91 K N 2.691 123.113 120.400 0.036 0.000 2.248 91 K HA 0.473 4.793 4.320 -0.000 0.000 0.281 91 K C -0.918 175.704 176.600 0.037 0.000 1.054 91 K CA -0.352 55.953 56.287 0.030 0.000 0.903 91 K CB 0.868 33.389 32.500 0.036 0.000 1.077 91 K HN 0.444 nan 8.250 nan 0.000 0.474 92 V N 4.878 124.817 119.914 0.040 0.000 2.479 92 V HA -0.014 4.106 4.120 -0.000 0.000 0.281 92 V C 1.316 177.450 176.094 0.067 0.000 1.031 92 V CA 0.553 62.892 62.300 0.065 0.000 1.038 92 V CB 0.786 32.660 31.823 0.084 0.000 0.981 92 V HN 1.060 nan 8.190 nan 0.000 0.478 93 T N 0.054 114.660 114.554 0.087 0.000 2.959 93 T HA 0.185 4.535 4.350 -0.000 0.000 0.254 93 T C 0.574 175.358 174.700 0.140 0.000 1.003 93 T CA 0.029 62.183 62.100 0.090 0.000 0.950 93 T CB 0.474 69.391 68.868 0.081 0.000 1.090 93 T HN 0.551 nan 8.240 nan 0.000 0.503 94 T N 1.745 116.406 114.554 0.178 0.000 2.900 94 T HA 0.692 5.042 4.350 -0.000 0.000 0.295 94 T C -2.088 172.813 174.700 0.336 0.000 1.044 94 T CA -0.560 61.693 62.100 0.255 0.000 0.995 94 T CB 2.258 71.249 68.868 0.205 0.000 1.072 94 T HN 0.260 nan 8.240 nan 0.000 0.473 95 F N 2.285 122.352 119.950 0.195 0.000 2.608 95 F HA 0.791 5.318 4.527 0.000 0.000 0.309 95 F C -2.162 173.779 175.800 0.234 0.000 1.103 95 F CA -1.252 56.854 58.000 0.178 0.000 0.954 95 F CB 1.185 40.262 39.000 0.128 0.000 1.267 95 F HN 0.497 nan 8.300 nan 0.000 0.444 96 I N 7.049 127.052 120.570 -0.944 0.000 2.586 96 I HA 0.371 4.540 4.170 -0.000 0.000 0.288 96 I C -2.747 172.872 176.117 -0.829 0.000 1.147 96 I CA -1.629 59.296 61.300 -0.624 0.000 1.047 96 I CB 2.749 40.673 38.000 -0.127 0.000 1.244 96 I HN 0.328 nan 8.210 nan 0.000 0.429 97 P HA 0.230 nan 4.420 nan 0.000 0.290 97 P C -0.370 176.906 177.300 -0.039 0.000 1.283 97 P CA -0.524 62.457 63.100 -0.198 0.000 0.869 97 P CB 2.005 33.742 31.700 0.062 0.000 1.100 98 N N 1.119 119.807 118.700 -0.021 0.000 2.171 98 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 98 N C 0.380 175.973 175.510 0.137 0.000 1.021 98 N CA 1.214 54.271 53.050 0.011 0.000 0.854 98 N CB 0.162 38.611 38.487 -0.063 0.000 0.994 98 N HN 0.646 nan 8.380 nan 0.000 0.426 99 H N -3.220 115.830 119.070 -0.033 0.000 2.950 99 H HA 0.045 4.601 4.556 -0.000 0.000 0.272 99 H C 0.438 175.761 175.328 -0.009 0.000 1.495 99 H CA -0.693 55.322 56.048 -0.054 0.000 1.183 99 H CB -0.623 29.029 29.762 -0.182 0.000 1.867 99 H HN 0.157 nan 8.280 nan 0.000 0.597 100 W N 0.716 122.003 121.300 -0.022 0.000 2.937 100 W HA 0.164 4.824 4.660 -0.001 0.000 0.245 100 W C -0.497 176.057 176.519 0.058 0.000 1.306 100 W CA -0.116 57.226 57.345 -0.005 0.000 1.470 100 W CB -1.173 28.289 29.460 0.004 0.000 1.132 100 W HN 0.428 nan 8.180 nan 0.000 0.675 101 H N 0.094 118.744 119.070 -0.700 0.000 2.913 101 H HA 0.086 4.642 4.556 -0.000 0.000 0.365 101 H C 1.930 177.136 175.328 -0.204 0.000 1.155 101 H CA 0.253 55.963 56.048 -0.564 0.000 1.417 101 H CB 1.041 30.548 29.762 -0.425 0.000 1.386 101 H HN 0.039 nan 8.280 nan 0.000 0.614 102 G N 1.217 110.039 108.800 0.037 0.000 2.475 102 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 102 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 102 G C 1.013 175.950 174.900 0.061 0.000 1.125 102 G CA 1.056 46.191 45.100 0.058 0.000 0.755 102 G HN 0.848 nan 8.290 nan 0.000 0.565 103 D N -0.498 119.936 120.400 0.057 0.000 2.338 103 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 103 D C 1.529 177.864 176.300 0.058 0.000 1.095 103 D CA 0.202 54.251 54.000 0.081 0.000 0.888 103 D CB -0.434 40.444 40.800 0.130 0.000 0.899 103 D HN 0.354 nan 8.370 nan 0.000 0.525 104 C N -0.262 119.054 119.300 0.027 0.000 2.854 104 C HA 0.283 4.743 4.460 -0.000 0.000 0.524 104 C C 1.881 177.026 174.990 0.258 0.000 1.332 104 C CA -0.319 58.741 59.018 0.069 0.000 2.553 104 C CB 0.032 27.659 27.740 -0.188 0.000 3.360 104 C HN 0.488 nan 8.230 nan 0.000 0.541 105 I N -0.768 119.912 120.570 0.183 0.000 4.102 105 I HA 0.442 4.612 4.170 -0.000 0.000 0.325 105 I C 1.581 177.756 176.117 0.097 0.000 1.471 105 I CA 0.536 61.955 61.300 0.199 0.000 1.133 105 I CB -0.500 37.637 38.000 0.227 0.000 1.184 105 I HN 0.096 nan 8.210 nan 0.000 0.451 106 G N 1.736 110.588 108.800 0.086 0.000 2.462 106 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 106 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 106 G C 1.282 176.198 174.900 0.028 0.000 1.121 106 G CA 0.952 46.088 45.100 0.059 0.000 0.758 106 G HN 0.582 nan 8.290 nan 0.000 0.559 107 G N -0.306 108.494 108.800 0.000 0.000 3.575 107 G HA2 0.282 4.242 3.960 -0.000 0.000 0.273 107 G HA3 0.282 4.242 3.960 -0.000 0.000 0.273 107 G C 1.237 176.101 174.900 -0.060 0.000 1.053 107 G CA 0.103 45.194 45.100 -0.015 0.000 0.803 107 G HN 0.287 nan 8.290 nan 0.000 0.528 108 L N 1.369 122.514 121.223 -0.129 0.000 2.127 108 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 108 L C 2.524 179.325 176.870 -0.114 0.000 1.089 108 L CA 2.246 56.952 54.840 -0.223 0.000 0.757 108 L CB -0.582 41.387 42.059 -0.150 0.000 0.899 108 L HN 0.145 nan 8.230 nan 0.000 0.434 109 G N -1.167 107.614 108.800 -0.033 0.000 2.491 109 G HA2 -0.416 3.543 3.960 -0.000 0.000 0.218 109 G HA3 -0.416 3.543 3.960 -0.000 0.000 0.218 109 G C 1.584 176.474 174.900 -0.017 0.000 1.180 109 G CA 1.123 46.215 45.100 -0.013 0.000 0.774 109 G HN 0.583 nan 8.290 nan 0.000 0.562 110 Y N 1.268 121.516 120.300 -0.086 0.000 2.181 110 Y HA -0.028 4.521 4.550 -0.001 0.000 0.288 110 Y C 2.539 178.381 175.900 -0.097 0.000 1.146 110 Y CA 1.435 59.487 58.100 -0.080 0.000 1.164 110 Y CB -0.282 38.132 38.460 -0.076 0.000 0.982 110 Y HN 0.115 nan 8.280 nan 0.000 0.515 111 L N 0.228 121.284 121.223 -0.278 0.000 2.083 111 L HA -0.262 4.078 4.340 -0.000 0.000 0.209 111 L C 2.503 179.194 176.870 -0.298 0.000 1.083 111 L CA 1.630 56.252 54.840 -0.363 0.000 0.752 111 L CB -0.652 41.216 42.059 -0.318 0.000 0.899 111 L HN 0.367 nan 8.230 nan 0.000 0.433 112 Q N -0.014 119.655 119.800 -0.219 0.000 2.123 112 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 112 Q C 2.154 178.057 176.000 -0.162 0.000 0.966 112 Q CA 1.123 56.835 55.803 -0.152 0.000 0.845 112 Q CB 0.003 28.679 28.738 -0.104 0.000 0.907 112 Q HN 0.479 nan 8.270 nan 0.000 0.439 113 K N 0.401 120.680 120.400 -0.203 0.000 2.148 113 K HA -0.066 4.253 4.320 -0.000 0.000 0.204 113 K C 1.833 178.299 176.600 -0.223 0.000 1.050 113 K CA 0.639 56.818 56.287 -0.180 0.000 0.942 113 K CB 0.161 32.570 32.500 -0.152 0.000 0.724 113 K HN -0.074 nan 8.250 nan 0.000 0.446 114 K N -0.286 119.899 120.400 -0.359 0.000 2.439 114 K HA -0.012 4.307 4.320 -0.000 0.000 0.197 114 K C 0.997 177.497 176.600 -0.168 0.000 1.041 114 K CA 0.901 57.004 56.287 -0.307 0.000 0.970 114 K CB 0.262 32.493 32.500 -0.449 0.000 0.773 114 K HN 0.419 nan 8.250 nan 0.000 0.479 115 G N 1.120 109.836 108.800 -0.141 0.000 2.137 115 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.237 115 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.237 115 G C 0.091 174.962 174.900 -0.049 0.000 1.002 115 G CA 0.181 45.234 45.100 -0.078 0.000 0.702 115 G HN 0.100 nan 8.290 nan 0.000 0.515 116 V N 1.064 120.939 119.914 -0.065 0.000 2.637 116 V HA 0.218 4.338 4.120 -0.000 0.000 0.296 116 V C 1.072 177.187 176.094 0.036 0.000 1.046 116 V CA 0.068 62.367 62.300 -0.001 0.000 1.066 116 V CB 1.564 33.381 31.823 -0.010 0.000 0.968 116 V HN 0.476 nan 8.190 nan 0.000 0.483 117 Q N 2.674 122.530 119.800 0.092 0.000 2.288 117 Q HA 0.405 4.744 4.340 -0.000 0.000 0.254 117 Q C -0.073 176.005 176.000 0.130 0.000 0.932 117 Q CA -0.084 55.774 55.803 0.092 0.000 0.902 117 Q CB 1.537 30.372 28.738 0.160 0.000 1.203 117 Q HN 0.946 nan 8.270 nan 0.000 0.415 118 S N 1.943 117.630 115.700 -0.022 0.000 2.542 118 S HA 0.699 5.168 4.470 -0.000 0.000 0.293 118 S C -1.324 173.161 174.600 -0.192 0.000 1.089 118 S CA -0.714 57.538 58.200 0.086 0.000 0.961 118 S CB 0.977 64.367 63.200 0.317 0.000 1.062 118 S HN 0.458 nan 8.310 nan 0.000 0.483 119 Y N 0.131 120.548 120.300 0.196 0.000 2.477 119 Y HA 0.833 5.384 4.550 0.000 0.000 0.347 119 Y C 0.240 176.252 175.900 0.187 0.000 0.981 119 Y CA -0.553 57.679 58.100 0.219 0.000 1.033 119 Y CB 2.375 40.947 38.460 0.188 0.000 1.245 119 Y HN 1.229 nan 8.280 nan 0.000 0.455 120 A N 1.797 124.846 122.820 0.381 0.000 2.601 120 A HA 0.443 4.763 4.320 -0.000 0.000 0.291 120 A C -1.516 175.992 177.584 -0.126 0.000 1.075 120 A CA -1.016 51.143 52.037 0.202 0.000 0.671 120 A CB 1.187 20.241 19.000 0.090 0.000 1.277 120 A HN 0.652 nan 8.150 nan 0.000 0.417 121 N N 0.272 118.706 118.700 -0.443 0.000 2.412 121 N HA -0.005 4.735 4.740 -0.000 0.000 0.258 121 N C 0.907 176.155 175.510 -0.437 0.000 1.236 121 N CA 0.450 52.988 53.050 -0.854 0.000 0.882 121 N CB 1.301 39.434 38.487 -0.589 0.000 1.066 121 N HN 0.712 nan 8.380 nan 0.000 0.465 122 Q N 3.958 123.516 119.800 -0.404 0.000 2.152 122 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 122 Q C 1.649 177.528 176.000 -0.201 0.000 0.985 122 Q CA 1.979 57.655 55.803 -0.211 0.000 0.863 122 Q CB -0.102 28.539 28.738 -0.161 0.000 0.904 122 Q HN 0.832 nan 8.270 nan 0.000 0.422 123 M N -1.149 118.285 119.600 -0.276 0.000 2.149 123 M HA -0.175 4.304 4.480 -0.000 0.000 0.261 123 M C 1.952 178.165 176.300 -0.145 0.000 1.064 123 M CA 1.916 57.080 55.300 -0.226 0.000 1.102 123 M CB -0.376 32.038 32.600 -0.310 0.000 1.369 123 M HN 0.164 nan 8.290 nan 0.000 0.408 124 T N 1.066 115.549 114.554 -0.118 0.000 2.701 124 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 124 T C 1.772 176.468 174.700 -0.005 0.000 1.040 124 T CA 1.290 63.395 62.100 0.009 0.000 1.147 124 T CB -0.347 68.546 68.868 0.042 0.000 0.865 124 T HN 0.301 nan 8.240 nan 0.000 0.426 125 I N 1.542 122.087 120.570 -0.040 0.000 2.151 125 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 125 I C 2.349 178.429 176.117 -0.062 0.000 1.080 125 I CA 1.399 62.678 61.300 -0.035 0.000 1.339 125 I CB -0.475 37.498 38.000 -0.046 0.000 1.039 125 I HN 0.178 nan 8.210 nan 0.000 0.409 126 D N 0.844 121.190 120.400 -0.090 0.000 2.104 126 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 126 D C 2.336 178.547 176.300 -0.148 0.000 0.994 126 D CA 1.302 55.238 54.000 -0.107 0.000 0.830 126 D CB -0.400 40.333 40.800 -0.111 0.000 0.959 126 D HN 0.298 nan 8.370 nan 0.000 0.452 127 L N 0.667 121.768 121.223 -0.203 0.000 2.046 127 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 127 L C 2.558 179.245 176.870 -0.304 0.000 1.077 127 L CA 1.185 55.804 54.840 -0.369 0.000 0.747 127 L CB -0.434 41.254 42.059 -0.618 0.000 0.896 127 L HN -0.023 nan 8.230 nan 0.000 0.432 128 A N -0.094 122.648 122.820 -0.129 0.000 1.877 128 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 128 A C 2.380 179.934 177.584 -0.049 0.000 1.186 128 A CA 1.995 54.018 52.037 -0.023 0.000 0.620 128 A CB -0.458 18.577 19.000 0.059 0.000 0.822 128 A HN 0.291 nan 8.150 nan 0.000 0.443 129 K N -0.176 120.187 120.400 -0.061 0.000 2.009 129 K HA -0.238 4.081 4.320 -0.000 0.000 0.210 129 K C 2.182 178.740 176.600 -0.071 0.000 1.049 129 K CA 1.881 58.134 56.287 -0.056 0.000 0.929 129 K CB -0.222 32.242 32.500 -0.059 0.000 0.714 129 K HN 0.765 nan 8.250 nan 0.000 0.440 130 E N 0.662 120.800 120.200 -0.103 0.000 2.160 130 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 130 E C 1.070 177.604 176.600 -0.111 0.000 0.991 130 E CA 1.418 57.752 56.400 -0.110 0.000 0.810 130 E CB 0.009 29.625 29.700 -0.140 0.000 0.742 130 E HN 0.213 nan 8.360 nan 0.000 0.466 131 K N -0.161 120.160 120.400 -0.132 0.000 2.404 131 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 131 K C 0.848 177.426 176.600 -0.037 0.000 1.023 131 K CA 0.380 56.605 56.287 -0.104 0.000 1.094 131 K CB 0.527 32.932 32.500 -0.159 0.000 0.841 131 K HN 0.343 nan 8.250 nan 0.000 0.523 132 G N 1.914 110.695 108.800 -0.032 0.000 2.198 132 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.260 132 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.260 132 G C -0.022 174.886 174.900 0.014 0.000 1.025 132 G CA 0.105 45.200 45.100 -0.009 0.000 0.769 132 G HN 0.169 nan 8.290 nan 0.000 0.507 133 L N -0.118 121.120 121.223 0.026 0.000 2.387 133 L HA 0.501 4.841 4.340 -0.000 0.000 0.266 133 L C -1.618 175.279 176.870 0.046 0.000 1.059 133 L CA -2.520 52.357 54.840 0.061 0.000 0.801 133 L CB 0.853 42.982 42.059 0.118 0.000 1.223 133 L HN -0.134 nan 8.230 nan 0.000 0.456 134 P HA 0.005 nan 4.420 nan 0.000 0.264 134 P C -1.083 176.242 177.300 0.042 0.000 1.183 134 P CA -0.012 63.107 63.100 0.030 0.000 0.763 134 P CB 0.411 32.126 31.700 0.025 0.000 0.807 135 V N 6.075 126.000 119.914 0.017 0.000 2.384 135 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 135 V C -2.021 174.079 176.094 0.010 0.000 1.020 135 V CA -2.040 60.270 62.300 0.016 0.000 0.850 135 V CB 1.261 33.076 31.823 -0.013 0.000 0.987 135 V HN 0.500 nan 8.190 nan 0.000 0.436 136 P HA 0.137 nan 4.420 nan 0.000 0.268 136 P C 0.614 177.864 177.300 -0.082 0.000 1.208 136 P CA 0.039 63.164 63.100 0.042 0.000 0.777 136 P CB 0.998 32.761 31.700 0.106 0.000 0.875 137 E N 0.227 120.297 120.200 -0.217 0.000 2.021 137 E HA -0.081 4.269 4.350 -0.000 0.000 0.189 137 E C 0.236 176.543 176.600 -0.487 0.000 0.980 137 E CA 0.928 57.064 56.400 -0.440 0.000 0.803 137 E CB -0.152 29.083 29.700 -0.775 0.000 0.766 137 E HN 0.576 nan 8.360 nan 0.000 0.449 138 H N -0.303 118.679 119.070 -0.146 0.000 2.489 138 H HA 0.476 5.032 4.556 -0.000 0.000 0.322 138 H C -0.018 175.363 175.328 0.089 0.000 1.091 138 H CA -0.335 55.682 56.048 -0.052 0.000 1.291 138 H CB 1.412 31.088 29.762 -0.143 0.000 1.436 138 H HN 0.116 nan 8.280 nan 0.000 0.480 139 G N 2.823 111.744 108.800 0.200 0.000 2.470 139 G HA2 0.479 4.438 3.960 -0.000 0.000 0.320 139 G HA3 0.479 4.438 3.960 -0.000 0.000 0.320 139 G C -0.976 174.049 174.900 0.209 0.000 1.245 139 G CA -0.650 44.534 45.100 0.140 0.000 0.935 139 G HN 0.489 nan 8.290 nan 0.000 0.476 140 F N 0.362 120.362 119.950 0.084 0.000 2.556 140 F HA 0.749 5.275 4.527 -0.000 0.000 0.327 140 F C 0.901 176.724 175.800 0.038 0.000 1.059 140 F CA -0.679 57.361 58.000 0.068 0.000 0.953 140 F CB 2.094 41.138 39.000 0.073 0.000 1.227 140 F HN 0.426 nan 8.300 nan 0.000 0.478 141 T N -3.256 111.392 114.554 0.158 0.000 2.971 141 T HA 0.191 4.541 4.350 -0.000 0.000 0.252 141 T C 0.260 175.092 174.700 0.220 0.000 1.022 141 T CA 0.946 63.066 62.100 0.033 0.000 0.980 141 T CB -0.011 68.886 68.868 0.048 0.000 1.044 141 T HN 0.723 nan 8.240 nan 0.000 0.501 142 D N 1.917 122.569 120.400 0.419 0.000 3.106 142 D HA 0.252 4.891 4.640 -0.000 0.000 0.216 142 D C 0.172 176.760 176.300 0.480 0.000 1.540 142 D CA 0.667 54.907 54.000 0.400 0.000 1.389 142 D CB 0.925 41.873 40.800 0.247 0.000 1.080 142 D HN 0.420 nan 8.370 nan 0.000 0.270 143 S N -0.125 115.735 115.700 0.267 0.000 2.599 143 S HA 0.720 5.190 4.470 -0.000 0.000 0.287 143 S C -1.373 173.042 174.600 -0.309 0.000 1.105 143 S CA -0.801 57.356 58.200 -0.072 0.000 0.899 143 S CB 2.260 65.427 63.200 -0.054 0.000 1.100 143 S HN 0.353 nan 8.310 nan 0.000 0.482 144 L N 0.985 121.794 121.223 -0.689 0.000 2.493 144 L HA 0.706 5.045 4.340 -0.000 0.000 0.265 144 L C -1.232 175.326 176.870 -0.521 0.000 0.954 144 L CA 0.095 54.574 54.840 -0.602 0.000 0.844 144 L CB 2.275 43.801 42.059 -0.888 0.000 1.302 144 L HN 0.888 nan 8.230 nan 0.000 0.405 145 T N 4.203 118.554 114.554 -0.340 0.000 2.791 145 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 145 T C -0.740 173.792 174.700 -0.280 0.000 0.999 145 T CA -0.319 61.618 62.100 -0.272 0.000 0.952 145 T CB 1.224 69.998 68.868 -0.158 0.000 0.938 145 T HN 0.354 nan 8.240 nan 0.000 0.444 146 V N 3.285 123.006 119.914 -0.321 0.000 2.394 146 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 146 V C 0.505 176.473 176.094 -0.210 0.000 1.031 146 V CA -0.646 61.436 62.300 -0.362 0.000 0.881 146 V CB 1.744 33.249 31.823 -0.531 0.000 0.982 146 V HN 0.870 nan 8.190 nan 0.000 0.451 147 S N 5.117 120.720 115.700 -0.162 0.000 2.411 147 S HA 0.416 4.886 4.470 -0.000 0.000 0.294 147 S C -0.517 174.043 174.600 -0.068 0.000 1.115 147 S CA -0.559 57.584 58.200 -0.095 0.000 1.071 147 S CB 0.290 63.447 63.200 -0.071 0.000 0.967 147 S HN 0.593 nan 8.310 nan 0.000 0.488 148 L N 6.001 127.193 121.223 -0.051 0.000 2.358 148 L HA 0.393 4.733 4.340 -0.000 0.000 0.274 148 L C 0.340 177.201 176.870 -0.014 0.000 1.136 148 L CA 0.444 55.271 54.840 -0.021 0.000 0.970 148 L CB -0.206 41.845 42.059 -0.013 0.000 1.314 148 L HN 0.840 nan 8.230 nan 0.000 0.427 149 D N 3.812 124.208 120.400 -0.007 0.000 2.701 149 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 149 D C 1.089 177.382 176.300 -0.012 0.000 1.155 149 D CA 1.615 55.613 54.000 -0.003 0.000 0.649 149 D CB -0.927 39.878 40.800 0.009 0.000 1.050 149 D HN 1.107 nan 8.370 nan 0.000 0.425 150 G N -0.962 107.825 108.800 -0.021 0.000 2.339 150 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.209 150 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.209 150 G C 0.438 175.318 174.900 -0.033 0.000 1.015 150 G CA 0.170 45.255 45.100 -0.024 0.000 0.635 150 G HN 0.569 nan 8.290 nan 0.000 0.499 151 M N 3.979 123.557 119.600 -0.038 0.000 2.108 151 M HA 0.478 4.957 4.480 -0.000 0.000 0.354 151 M C -2.272 173.992 176.300 -0.060 0.000 1.229 151 M CA -2.134 53.137 55.300 -0.048 0.000 1.081 151 M CB 1.410 33.981 32.600 -0.048 0.000 1.606 151 M HN 0.081 nan 8.290 nan 0.000 0.467 152 P HA 0.199 nan 4.420 nan 0.000 0.276 152 P C -1.588 175.661 177.300 -0.084 0.000 1.230 152 P CA -0.047 63.009 63.100 -0.073 0.000 0.776 152 P CB 0.510 32.179 31.700 -0.050 0.000 0.888 153 L N 3.518 124.682 121.223 -0.098 0.000 2.345 153 L HA 0.379 4.719 4.340 -0.000 0.000 0.274 153 L C 0.486 177.284 176.870 -0.120 0.000 0.999 153 L CA -0.433 54.353 54.840 -0.090 0.000 0.849 153 L CB 1.402 43.404 42.059 -0.096 0.000 1.220 153 L HN 0.230 nan 8.230 nan 0.000 0.422 154 Q N 2.978 122.752 119.800 -0.042 0.000 2.360 154 Q HA 0.381 4.721 4.340 -0.000 0.000 0.254 154 Q C -0.925 174.928 176.000 -0.244 0.000 0.975 154 Q CA -0.505 55.221 55.803 -0.127 0.000 0.912 154 Q CB 1.827 30.682 28.738 0.196 0.000 1.212 154 Q HN 0.630 nan 8.270 nan 0.000 0.452 155 C N 2.957 121.950 119.300 -0.513 0.000 2.358 155 C HA 0.609 5.069 4.460 -0.000 0.000 0.342 155 C C -0.611 174.020 174.990 -0.598 0.000 1.234 155 C CA -0.796 57.991 59.018 -0.385 0.000 1.969 155 C CB -0.366 27.093 27.740 -0.469 0.000 2.346 155 C HN 0.680 nan 8.230 nan 0.000 0.525 156 Y N 0.379 120.793 120.300 0.189 0.000 2.421 156 Y HA 0.425 4.974 4.550 -0.000 0.000 0.339 156 Y C -0.477 175.663 175.900 0.400 0.000 0.996 156 Y CA -0.714 57.559 58.100 0.288 0.000 1.046 156 Y CB 0.980 39.589 38.460 0.248 0.000 1.226 156 Y HN 0.685 nan 8.280 nan 0.000 0.445 157 Y N 4.401 124.981 120.300 0.467 0.000 2.353 157 Y HA 0.520 5.070 4.550 -0.000 0.000 0.340 157 Y C -0.541 175.481 175.900 0.203 0.000 0.972 157 Y CA -1.159 57.100 58.100 0.264 0.000 1.157 157 Y CB 0.626 39.174 38.460 0.147 0.000 1.157 157 Y HN 0.707 nan 8.280 nan 0.000 0.495 158 L N 5.976 126.953 121.223 -0.410 0.000 2.959 158 L HA 0.560 4.900 4.340 -0.000 0.000 0.259 158 L C 0.588 177.168 176.870 -0.482 0.000 1.185 158 L CA 0.221 54.861 54.840 -0.333 0.000 0.998 158 L CB -0.023 41.969 42.059 -0.112 0.000 1.337 158 L HN 0.917 nan 8.230 nan 0.000 0.555 159 G N -0.697 107.506 108.800 -0.995 0.000 2.406 159 G HA2 0.141 4.100 3.960 -0.000 0.000 0.680 159 G HA3 0.141 4.100 3.960 -0.000 0.000 0.680 159 G C -0.301 174.441 174.900 -0.262 0.000 1.338 159 G CA -0.685 44.092 45.100 -0.537 0.000 0.941 159 G HN 0.170 nan 8.290 nan 0.000 0.633 160 G N -0.787 107.990 108.800 -0.037 0.000 2.569 160 G HA2 0.774 4.734 3.960 -0.000 0.000 0.249 160 G HA3 0.774 4.734 3.960 -0.000 0.000 0.249 160 G C 0.822 175.636 174.900 -0.143 0.000 1.216 160 G CA 0.936 46.025 45.100 -0.018 0.000 0.845 160 G HN 1.977 nan 8.290 nan 0.000 0.568 161 G N -0.765 107.826 108.800 -0.348 0.000 3.349 161 G HA2 0.177 4.137 3.960 -0.000 0.000 0.155 161 G HA3 0.177 4.137 3.960 -0.000 0.000 0.155 161 G C 0.877 174.992 174.900 -1.308 0.000 1.219 161 G CA 0.786 45.391 45.100 -0.824 0.000 1.356 161 G HN 0.762 nan 8.290 nan 0.000 0.687 162 H N 1.056 118.950 119.070 -1.960 0.000 2.353 162 H HA 0.351 4.907 4.556 -0.000 0.000 0.298 162 H C 0.926 175.798 175.328 -0.760 0.000 1.103 162 H CA 2.363 57.490 56.048 -1.536 0.000 1.293 162 H CB -0.139 29.036 29.762 -0.977 0.000 1.372 162 H HN 0.612 nan 8.280 nan 0.000 0.501 163 A N -1.149 121.196 122.820 -0.791 0.000 2.454 163 A HA 0.407 4.727 4.320 -0.000 0.000 0.302 163 A C 1.356 178.779 177.584 -0.268 0.000 1.079 163 A CA -0.105 51.592 52.037 -0.566 0.000 0.731 163 A CB 0.735 19.320 19.000 -0.691 0.000 1.299 163 A HN 0.485 nan 8.150 nan 0.000 0.413 164 T N -1.477 113.019 114.554 -0.097 0.000 2.881 164 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 164 T C 0.706 175.441 174.700 0.057 0.000 1.068 164 T CA 1.861 63.956 62.100 -0.008 0.000 1.131 164 T CB -0.334 68.543 68.868 0.014 0.000 0.871 164 T HN 0.709 nan 8.240 nan 0.000 0.479 165 D N 1.705 122.125 120.400 0.033 0.000 2.369 165 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 165 D C 0.308 176.655 176.300 0.079 0.000 1.077 165 D CA -0.534 53.453 54.000 -0.021 0.000 0.842 165 D CB -1.038 39.765 40.800 0.004 0.000 0.947 165 D HN 0.757 nan 8.370 nan 0.000 0.509 166 N N 1.466 120.208 118.700 0.070 0.000 2.412 166 N HA 0.084 4.823 4.740 -0.000 0.000 0.254 166 N C 0.524 176.153 175.510 0.199 0.000 1.232 166 N CA -0.146 52.937 53.050 0.054 0.000 0.880 166 N CB 0.932 39.319 38.487 -0.167 0.000 1.076 166 N HN 0.283 nan 8.380 nan 0.000 0.458 167 I N -1.508 119.166 120.570 0.173 0.000 3.436 167 I HA 0.741 4.911 4.170 -0.000 0.000 0.296 167 I C -0.368 175.821 176.117 0.120 0.000 1.143 167 I CA -1.336 60.110 61.300 0.244 0.000 1.009 167 I CB 1.713 39.913 38.000 0.333 0.000 1.301 167 I HN 0.432 nan 8.210 nan 0.000 0.503 168 V N -0.218 119.798 119.914 0.170 0.000 3.007 168 V HA 0.776 4.895 4.120 -0.000 0.000 0.311 168 V C -0.956 175.223 176.094 0.142 0.000 1.120 168 V CA -0.701 61.639 62.300 0.067 0.000 0.980 168 V CB 1.569 33.418 31.823 0.044 0.000 1.033 168 V HN 0.651 nan 8.190 nan 0.000 0.429 169 V N 3.362 123.340 119.914 0.107 0.000 2.487 169 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 169 V C -0.724 175.496 176.094 0.210 0.000 1.028 169 V CA -0.319 62.083 62.300 0.170 0.000 0.860 169 V CB 1.770 33.700 31.823 0.179 0.000 0.991 169 V HN 1.064 nan 8.190 nan 0.000 0.427 170 W N 6.428 127.719 121.300 -0.016 0.000 2.573 170 W HA 0.668 5.328 4.660 -0.001 0.000 0.326 170 W C -1.730 174.800 176.519 0.017 0.000 1.049 170 W CA -1.061 56.242 57.345 -0.071 0.000 1.220 170 W CB 1.776 31.236 29.460 0.000 0.000 1.373 170 W HN 0.438 nan 8.180 nan 0.000 0.507 171 L N 8.956 129.889 121.223 -0.483 0.000 2.371 171 L HA 0.235 4.574 4.340 -0.000 0.000 0.262 171 L C -1.140 175.127 176.870 -1.006 0.000 1.054 171 L CA -1.748 52.772 54.840 -0.533 0.000 0.924 171 L CB 1.198 43.065 42.059 -0.320 0.000 1.295 171 L HN 0.265 nan 8.230 nan 0.000 0.441 172 P HA -0.207 nan 4.420 nan 0.000 0.216 172 P C 1.318 178.418 177.300 -0.334 0.000 1.150 172 P CA 1.631 64.360 63.100 -0.618 0.000 0.843 172 P CB 0.027 31.683 31.700 -0.074 0.000 0.787 173 T N -3.656 110.748 114.554 -0.250 0.000 3.072 173 T HA 0.005 4.355 4.350 -0.000 0.000 0.266 173 T C 1.323 175.917 174.700 -0.176 0.000 1.127 173 T CA 0.772 62.779 62.100 -0.155 0.000 1.107 173 T CB -0.363 68.439 68.868 -0.109 0.000 0.910 173 T HN 0.106 nan 8.240 nan 0.000 0.513 174 E N 0.489 120.523 120.200 -0.277 0.000 2.572 174 E HA 0.174 4.524 4.350 -0.000 0.000 0.220 174 E C 0.160 176.601 176.600 -0.266 0.000 0.945 174 E CA -0.180 56.086 56.400 -0.224 0.000 1.070 174 E CB 0.084 29.664 29.700 -0.201 0.000 1.090 174 E HN 0.359 nan 8.360 nan 0.000 0.506 175 N N 0.922 119.331 118.700 -0.485 0.000 2.735 175 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 175 N C -0.628 174.698 175.510 -0.307 0.000 1.083 175 N CA 0.778 53.547 53.050 -0.468 0.000 0.703 175 N CB -1.386 37.069 38.487 -0.053 0.000 1.005 175 N HN 0.304 nan 8.380 nan 0.000 0.550 176 I N 0.732 121.037 120.570 -0.441 0.000 2.433 176 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 176 I C -0.028 176.132 176.117 0.071 0.000 1.001 176 I CA -0.883 60.384 61.300 -0.055 0.000 1.119 176 I CB 1.896 39.877 38.000 -0.031 0.000 1.289 176 I HN -0.078 nan 8.210 nan 0.000 0.438 177 L N 7.205 128.608 121.223 0.300 0.000 2.313 177 L HA 0.495 4.834 4.340 -0.000 0.000 0.283 177 L C -1.216 175.806 176.870 0.252 0.000 1.013 177 L CA -0.264 54.750 54.840 0.291 0.000 0.816 177 L CB 1.290 43.436 42.059 0.145 0.000 1.236 177 L HN 0.408 nan 8.230 nan 0.000 0.419 178 F N 4.888 124.857 119.950 0.033 0.000 2.303 178 F HA 0.532 5.058 4.527 -0.001 0.000 0.368 178 F C 1.011 176.824 175.800 0.021 0.000 1.105 178 F CA -1.186 56.824 58.000 0.016 0.000 1.153 178 F CB 0.963 39.961 39.000 -0.003 0.000 1.362 178 F HN 0.582 nan 8.300 nan 0.000 0.511 179 G N 3.191 111.965 108.800 -0.043 0.000 2.511 179 G HA2 0.320 4.280 3.960 -0.000 0.000 0.217 179 G HA3 0.320 4.280 3.960 -0.000 0.000 0.217 179 G C 0.913 175.614 174.900 -0.332 0.000 1.133 179 G CA 0.489 45.507 45.100 -0.136 0.000 0.792 179 G HN 1.292 nan 8.290 nan 0.000 0.539 180 G N -1.074 107.348 108.800 -0.631 0.000 2.645 180 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.239 180 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.239 180 G C 0.985 175.751 174.900 -0.224 0.000 1.331 180 G CA -0.060 44.660 45.100 -0.633 0.000 0.890 180 G HN 0.624 nan 8.290 nan 0.000 0.572 181 C N 0.703 119.886 119.300 -0.194 0.000 2.422 181 C HA 0.005 4.465 4.460 -0.000 0.000 0.286 181 C C 3.036 177.924 174.990 -0.170 0.000 1.412 181 C CA 2.051 60.918 59.018 -0.252 0.000 1.786 181 C CB -1.929 25.469 27.740 -0.570 0.000 1.835 181 C HN 0.707 nan 8.230 nan 0.000 0.533 182 M N -0.731 118.808 119.600 -0.102 0.000 2.460 182 M HA 0.100 4.580 4.480 -0.000 0.000 0.263 182 M C 0.268 176.819 176.300 0.420 0.000 1.071 182 M CA 1.692 57.043 55.300 0.085 0.000 1.096 182 M CB -0.315 32.262 32.600 -0.037 0.000 1.408 182 M HN 0.182 nan 8.290 nan 0.000 0.463 183 L N 2.045 123.391 121.223 0.205 0.000 2.317 183 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 183 L C -0.219 176.756 176.870 0.174 0.000 1.024 183 L CA -0.919 54.034 54.840 0.189 0.000 0.810 183 L CB 1.368 43.505 42.059 0.131 0.000 1.240 183 L HN 0.054 nan 8.230 nan 0.000 0.427 184 K N 2.143 122.636 120.400 0.154 0.000 2.156 184 K HA 0.302 4.622 4.320 -0.000 0.000 0.250 184 K C -0.726 175.991 176.600 0.194 0.000 0.955 184 K CA -0.703 55.671 56.287 0.146 0.000 0.855 184 K CB 2.000 34.531 32.500 0.051 0.000 1.101 184 K HN 0.628 nan 8.250 nan 0.000 0.434 185 D N 0.658 121.166 120.400 0.179 0.000 2.358 185 D HA 0.017 4.657 4.640 -0.000 0.000 0.244 185 D C 0.323 176.734 176.300 0.185 0.000 1.163 185 D CA -0.306 53.784 54.000 0.150 0.000 0.945 185 D CB 0.664 41.519 40.800 0.092 0.000 1.152 185 D HN 0.221 nan 8.370 nan 0.000 0.451 186 N N -0.040 118.661 118.700 0.002 0.000 2.443 186 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 186 N C 1.161 176.541 175.510 -0.217 0.000 1.037 186 N CA 0.839 53.706 53.050 -0.305 0.000 0.896 186 N CB -0.041 38.294 38.487 -0.253 0.000 0.959 186 N HN 0.423 nan 8.380 nan 0.000 0.442 187 Q N -0.123 119.667 119.800 -0.017 0.000 2.356 187 Q HA 0.289 4.629 4.340 -0.000 0.000 0.205 187 Q C 0.253 176.316 176.000 0.106 0.000 0.901 187 Q CA -0.175 55.640 55.803 0.020 0.000 0.938 187 Q CB 0.001 28.740 28.738 0.002 0.000 1.081 187 Q HN 0.220 nan 8.270 nan 0.000 0.517 188 A N 1.066 124.005 122.820 0.199 0.000 2.462 188 A HA 0.312 4.631 4.320 -0.000 0.000 0.243 188 A C 1.054 178.730 177.584 0.154 0.000 1.076 188 A CA 0.593 52.724 52.037 0.158 0.000 0.773 188 A CB 0.287 19.362 19.000 0.124 0.000 1.010 188 A HN 0.318 nan 8.150 nan 0.000 0.493 189 T N -1.970 112.619 114.554 0.059 0.000 2.969 189 T HA 0.281 4.631 4.350 -0.000 0.000 0.258 189 T C 0.590 175.281 174.700 -0.015 0.000 0.962 189 T CA 0.608 62.724 62.100 0.027 0.000 0.903 189 T CB -0.505 68.385 68.868 0.038 0.000 1.177 189 T HN 1.191 nan 8.240 nan 0.000 0.511 190 S N 0.059 115.752 115.700 -0.012 0.000 2.607 190 S HA 0.655 5.124 4.470 -0.000 0.000 0.303 190 S C 0.857 175.433 174.600 -0.040 0.000 1.086 190 S CA -0.983 57.210 58.200 -0.011 0.000 0.995 190 S CB 1.682 64.890 63.200 0.015 0.000 1.084 190 S HN 0.180 nan 8.310 nan 0.000 0.507 191 I N 1.497 122.035 120.570 -0.053 0.000 2.439 191 I HA 0.182 4.352 4.170 -0.000 0.000 0.251 191 I C 1.285 177.416 176.117 0.024 0.000 1.139 191 I CA 1.604 62.834 61.300 -0.117 0.000 1.438 191 I CB -0.698 37.120 38.000 -0.303 0.000 1.085 191 I HN 1.194 nan 8.210 nan 0.000 0.427 192 G N 0.865 109.677 108.800 0.020 0.000 2.593 192 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.237 192 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.237 192 G C -0.210 174.725 174.900 0.058 0.000 1.312 192 G CA 0.043 45.174 45.100 0.052 0.000 0.896 192 G HN 0.550 nan 8.290 nan 0.000 0.574 193 N N 0.983 119.729 118.700 0.077 0.000 2.417 193 N HA 0.276 5.016 4.740 -0.000 0.000 0.272 193 N C 1.285 176.816 175.510 0.035 0.000 1.304 193 N CA 0.730 53.809 53.050 0.048 0.000 0.906 193 N CB -0.211 38.299 38.487 0.039 0.000 1.135 193 N HN 1.080 nan 8.380 nan 0.000 0.483 194 I N 0.072 120.639 120.570 -0.005 0.000 3.936 194 I HA 0.258 4.428 4.170 -0.000 0.000 0.330 194 I C 0.819 176.922 176.117 -0.024 0.000 1.509 194 I CA -0.463 60.816 61.300 -0.035 0.000 1.126 194 I CB 0.176 38.133 38.000 -0.072 0.000 1.115 194 I HN 0.175 nan 8.210 nan 0.000 0.424 195 S N 1.619 117.320 115.700 0.002 0.000 2.400 195 S HA -0.121 4.348 4.470 -0.000 0.000 0.232 195 S C 1.049 175.690 174.600 0.068 0.000 1.025 195 S CA 1.683 59.910 58.200 0.046 0.000 0.993 195 S CB -0.214 63.028 63.200 0.071 0.000 0.808 195 S HN 0.590 nan 8.310 nan 0.000 0.478 196 D N 0.449 120.872 120.400 0.038 0.000 2.479 196 D HA 0.395 5.035 4.640 -0.000 0.000 0.218 196 D C 0.183 176.418 176.300 -0.108 0.000 1.177 196 D CA 0.036 54.071 54.000 0.059 0.000 0.830 196 D CB 0.496 41.433 40.800 0.228 0.000 1.014 196 D HN 0.291 nan 8.370 nan 0.000 0.503 197 A N 0.723 123.445 122.820 -0.164 0.000 2.286 197 A HA 0.310 4.630 4.320 -0.000 0.000 0.286 197 A C -0.070 177.459 177.584 -0.092 0.000 1.097 197 A CA -0.326 51.570 52.037 -0.236 0.000 0.821 197 A CB 0.967 19.836 19.000 -0.219 0.000 1.076 197 A HN -0.100 nan 8.150 nan 0.000 0.490 198 D N 2.164 122.510 120.400 -0.090 0.000 2.479 198 D HA 0.320 4.959 4.640 -0.000 0.000 0.247 198 D C 0.953 177.313 176.300 0.101 0.000 1.119 198 D CA -0.351 53.654 54.000 0.008 0.000 0.922 198 D CB 0.886 41.687 40.800 0.002 0.000 1.014 198 D HN 0.074 nan 8.370 nan 0.000 0.510 199 V N 2.871 122.878 119.914 0.155 0.000 2.287 199 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 199 V C 2.609 178.842 176.094 0.232 0.000 1.053 199 V CA 2.557 65.013 62.300 0.259 0.000 1.027 199 V CB -0.884 31.069 31.823 0.217 0.000 0.646 199 V HN 0.691 nan 8.190 nan 0.000 0.447 200 T N -1.176 113.473 114.554 0.159 0.000 2.915 200 T HA -0.042 4.307 4.350 -0.000 0.000 0.269 200 T C 1.851 176.622 174.700 0.118 0.000 1.071 200 T CA 1.272 63.446 62.100 0.123 0.000 1.132 200 T CB -0.345 68.576 68.868 0.089 0.000 0.878 200 T HN 0.472 nan 8.240 nan 0.000 0.479 201 A N 0.666 123.558 122.820 0.120 0.000 1.968 201 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 201 A C 2.034 179.717 177.584 0.165 0.000 1.169 201 A CA 0.834 52.931 52.037 0.100 0.000 0.638 201 A CB -1.211 17.822 19.000 0.055 0.000 0.812 201 A HN 0.606 nan 8.150 nan 0.000 0.446 202 W N 1.469 122.765 121.300 -0.007 0.000 2.290 202 W HA -0.157 4.502 4.660 -0.001 0.000 0.323 202 W C -1.219 175.293 176.519 -0.012 0.000 1.260 202 W CA 2.439 59.777 57.345 -0.012 0.000 1.266 202 W CB -1.829 27.623 29.460 -0.013 0.000 1.149 202 W HN 0.268 nan 8.180 nan 0.000 0.482 203 P HA -0.160 nan 4.420 nan 0.000 0.217 203 P C 1.480 178.821 177.300 0.068 0.000 1.150 203 P CA 2.596 65.732 63.100 0.060 0.000 0.832 203 P CB -0.174 31.538 31.700 0.019 0.000 0.787 204 K N -1.119 119.325 120.400 0.075 0.000 2.057 204 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 204 K C 2.023 178.642 176.600 0.032 0.000 1.050 204 K CA 1.573 57.883 56.287 0.038 0.000 0.935 204 K CB -0.827 31.689 32.500 0.027 0.000 0.715 204 K HN 0.104 nan 8.250 nan 0.000 0.439 205 T N 2.085 116.675 114.554 0.061 0.000 2.746 205 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 205 T C 1.860 176.598 174.700 0.064 0.000 1.039 205 T CA 1.067 63.188 62.100 0.034 0.000 1.142 205 T CB -0.200 68.684 68.868 0.028 0.000 0.866 205 T HN 0.093 nan 8.240 nan 0.000 0.444 206 L N 0.879 122.177 121.223 0.126 0.000 2.046 206 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 206 L C 2.547 179.443 176.870 0.042 0.000 1.077 206 L CA 1.166 56.068 54.840 0.104 0.000 0.747 206 L CB -0.622 41.498 42.059 0.102 0.000 0.896 206 L HN 0.152 nan 8.230 nan 0.000 0.432 207 D N 0.361 120.773 120.400 0.020 0.000 2.123 207 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 207 D C 2.209 178.485 176.300 -0.040 0.000 0.992 207 D CA 1.232 55.226 54.000 -0.011 0.000 0.833 207 D CB -0.047 40.743 40.800 -0.016 0.000 0.954 207 D HN 0.284 nan 8.370 nan 0.000 0.455 208 K N 0.318 120.690 120.400 -0.047 0.000 2.063 208 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 208 K C 2.224 178.747 176.600 -0.130 0.000 1.048 208 K CA 0.639 56.868 56.287 -0.097 0.000 0.928 208 K CB -0.178 32.265 32.500 -0.095 0.000 0.713 208 K HN -0.013 nan 8.250 nan 0.000 0.442 209 V N 1.824 121.716 119.914 -0.037 0.000 2.295 209 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 209 V C 2.382 178.491 176.094 0.025 0.000 1.049 209 V CA 1.951 64.286 62.300 0.058 0.000 1.024 209 V CB -0.397 31.510 31.823 0.141 0.000 0.648 209 V HN 0.342 nan 8.190 nan 0.000 0.447 210 K N 0.479 120.881 120.400 0.003 0.000 2.063 210 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 210 K C 2.097 178.642 176.600 -0.092 0.000 1.048 210 K CA 1.788 58.068 56.287 -0.012 0.000 0.928 210 K CB -0.457 32.041 32.500 -0.004 0.000 0.713 210 K HN 0.405 nan 8.250 nan 0.000 0.442 211 A N 0.925 123.662 122.820 -0.138 0.000 1.930 211 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 211 A C 2.058 179.454 177.584 -0.312 0.000 1.175 211 A CA 1.769 53.697 52.037 -0.181 0.000 0.627 211 A CB -0.449 18.455 19.000 -0.159 0.000 0.815 211 A HN 0.400 nan 8.150 nan 0.000 0.443 212 K N -1.830 118.266 120.400 -0.506 0.000 2.167 212 K HA 0.001 4.320 4.320 -0.000 0.000 0.203 212 K C -0.579 175.307 176.600 -1.189 0.000 1.052 212 K CA 0.747 56.471 56.287 -0.938 0.000 0.956 212 K CB -0.017 31.664 32.500 -1.365 0.000 0.735 212 K HN 0.408 nan 8.250 nan 0.000 0.451 213 F N 0.892 120.590 119.950 -0.419 0.000 2.627 213 F HA 0.296 4.823 4.527 0.000 0.000 0.329 213 F C -1.871 173.756 175.800 -0.288 0.000 1.378 213 F CA -2.164 55.492 58.000 -0.573 0.000 1.134 213 F CB 1.240 39.757 39.000 -0.805 0.000 1.229 213 F HN -0.020 nan 8.300 nan 0.000 0.537 214 P HA -0.163 nan 4.420 nan 0.000 0.220 214 P C 1.451 178.779 177.300 0.048 0.000 1.148 214 P CA 1.351 64.439 63.100 -0.019 0.000 0.803 214 P CB 0.193 31.865 31.700 -0.046 0.000 0.782 215 S N -1.010 114.748 115.700 0.096 0.000 2.603 215 S HA 0.243 4.713 4.470 -0.000 0.000 0.220 215 S C 1.121 175.892 174.600 0.285 0.000 0.967 215 S CA -0.176 58.136 58.200 0.186 0.000 0.920 215 S CB -1.008 62.335 63.200 0.238 0.000 0.773 215 S HN 0.212 nan 8.310 nan 0.000 0.529 216 A N 2.123 125.133 122.820 0.315 0.000 2.548 216 A HA 0.304 4.624 4.320 -0.000 0.000 0.247 216 A C 1.357 179.037 177.584 0.159 0.000 1.067 216 A CA -0.123 52.144 52.037 0.383 0.000 0.757 216 A CB -0.012 19.195 19.000 0.347 0.000 0.996 216 A HN 0.662 nan 8.150 nan 0.000 0.504 217 R N 2.033 122.570 120.500 0.061 0.000 2.052 217 R HA 0.050 4.390 4.340 -0.000 0.000 0.224 217 R C -0.614 175.499 176.300 -0.311 0.000 1.149 217 R CA 0.861 56.846 56.100 -0.192 0.000 0.962 217 R CB -0.026 30.101 30.300 -0.289 0.000 0.856 217 R HN 0.669 nan 8.270 nan 0.000 0.433 218 Y N 0.103 120.460 120.300 0.095 0.000 2.377 218 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 218 Y C -0.734 175.247 175.900 0.136 0.000 1.011 218 Y CA -1.017 57.145 58.100 0.102 0.000 1.093 218 Y CB 2.382 40.831 38.460 -0.019 0.000 1.201 218 Y HN -0.220 nan 8.280 nan 0.000 0.455 219 V N 4.606 124.722 119.914 0.337 0.000 2.407 219 V HA 0.435 4.554 4.120 -0.000 0.000 0.291 219 V C -0.752 175.514 176.094 0.286 0.000 1.018 219 V CA -0.886 61.572 62.300 0.263 0.000 0.842 219 V CB 1.507 33.454 31.823 0.206 0.000 0.996 219 V HN 0.528 nan 8.190 nan 0.000 0.426 220 V N 8.153 128.237 119.914 0.283 0.000 2.435 220 V HA 0.509 4.629 4.120 -0.000 0.000 0.290 220 V C -1.981 174.306 176.094 0.323 0.000 1.030 220 V CA -1.590 60.896 62.300 0.311 0.000 0.881 220 V CB 1.971 33.934 31.823 0.232 0.000 0.983 220 V HN 0.692 nan 8.190 nan 0.000 0.445 221 P HA 0.273 nan 4.420 nan 0.000 0.281 221 P C 0.817 178.202 177.300 0.141 0.000 1.281 221 P CA -0.297 62.900 63.100 0.162 0.000 0.811 221 P CB 1.602 33.393 31.700 0.152 0.000 1.154 222 G N -0.809 107.996 108.800 0.009 0.000 2.422 222 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 222 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 222 G C 0.484 175.089 174.900 -0.491 0.000 1.140 222 G CA 0.711 45.700 45.100 -0.184 0.000 0.775 222 G HN 0.607 nan 8.290 nan 0.000 0.545 223 H N -1.177 117.933 119.070 0.066 0.000 2.894 223 H HA 0.504 5.060 4.556 -0.000 0.000 0.367 223 H C 0.552 175.915 175.328 0.059 0.000 1.144 223 H CA -0.230 55.850 56.048 0.053 0.000 1.180 223 H CB 1.639 31.423 29.762 0.036 0.000 1.758 223 H HN 0.512 nan 8.280 nan 0.000 0.541 224 G N 2.137 111.029 108.800 0.153 0.000 2.660 224 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.247 224 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.247 224 G C -1.140 173.798 174.900 0.063 0.000 1.328 224 G CA -0.787 44.370 45.100 0.096 0.000 0.884 224 G HN 0.555 nan 8.290 nan 0.000 0.531 225 D N 0.380 120.787 120.400 0.012 0.000 2.341 225 D HA 0.521 5.160 4.640 -0.000 0.000 0.245 225 D C 0.750 177.025 176.300 -0.040 0.000 1.106 225 D CA 0.400 54.355 54.000 -0.075 0.000 0.905 225 D CB 0.402 41.092 40.800 -0.184 0.000 1.202 225 D HN 0.609 nan 8.370 nan 0.000 0.426 226 Y N -0.508 119.811 120.300 0.030 0.000 2.298 226 Y HA 0.624 5.173 4.550 -0.001 0.000 0.329 226 Y C 0.784 176.738 175.900 0.089 0.000 1.293 226 Y CA -0.752 57.385 58.100 0.062 0.000 1.388 226 Y CB 0.673 39.150 38.460 0.028 0.000 1.309 226 Y HN 0.361 nan 8.280 nan 0.000 0.544 227 G N -0.294 108.668 108.800 0.271 0.000 3.000 227 G HA2 0.531 4.491 3.960 -0.000 0.000 0.170 227 G HA3 0.531 4.491 3.960 -0.000 0.000 0.170 227 G C -0.606 174.460 174.900 0.277 0.000 1.160 227 G CA -0.399 44.816 45.100 0.191 0.000 0.945 227 G HN 1.061 nan 8.290 nan 0.000 0.593 228 G N -1.439 107.457 108.800 0.159 0.000 3.119 228 G HA2 0.467 4.427 3.960 -0.000 0.000 0.206 228 G HA3 0.467 4.427 3.960 -0.000 0.000 0.206 228 G C 1.239 176.209 174.900 0.116 0.000 1.313 228 G CA 1.219 46.396 45.100 0.128 0.000 1.010 228 G HN 1.216 nan 8.290 nan 0.000 0.578 229 T N -0.857 113.753 114.554 0.092 0.000 3.051 229 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 229 T C 1.785 176.531 174.700 0.075 0.000 1.127 229 T CA 1.768 63.920 62.100 0.088 0.000 1.107 229 T CB -0.151 68.760 68.868 0.070 0.000 0.898 229 T HN 0.594 nan 8.240 nan 0.000 0.517 230 E N 2.394 122.632 120.200 0.063 0.000 2.204 230 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 230 E C 2.078 178.728 176.600 0.083 0.000 0.990 230 E CA 0.772 57.204 56.400 0.053 0.000 0.821 230 E CB -0.822 28.891 29.700 0.022 0.000 0.750 230 E HN 0.539 nan 8.360 nan 0.000 0.477 231 L N 0.339 121.623 121.223 0.101 0.000 2.127 231 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 231 L C 2.718 179.677 176.870 0.148 0.000 1.089 231 L CA 1.104 56.033 54.840 0.149 0.000 0.757 231 L CB -0.720 41.428 42.059 0.148 0.000 0.899 231 L HN 0.083 nan 8.230 nan 0.000 0.434 232 I N 0.160 120.796 120.570 0.111 0.000 2.142 232 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 232 I C 2.702 178.856 176.117 0.060 0.000 1.078 232 I CA 1.335 62.688 61.300 0.088 0.000 1.343 232 I CB -0.260 37.788 38.000 0.079 0.000 1.046 232 I HN 0.201 nan 8.210 nan 0.000 0.405 233 E N 0.635 120.873 120.200 0.062 0.000 2.051 233 E HA -0.310 4.040 4.350 -0.000 0.000 0.192 233 E C 2.129 178.767 176.600 0.062 0.000 0.991 233 E CA 1.746 58.173 56.400 0.045 0.000 0.799 233 E CB -0.299 29.427 29.700 0.043 0.000 0.748 233 E HN 0.509 nan 8.360 nan 0.000 0.449 234 H N -0.353 118.710 119.070 -0.011 0.000 2.289 234 H HA -0.103 4.453 4.556 -0.001 0.000 0.296 234 H C 1.853 177.153 175.328 -0.047 0.000 1.091 234 H CA 2.713 58.749 56.048 -0.020 0.000 1.274 234 H CB -0.663 29.096 29.762 -0.005 0.000 1.364 234 H HN 0.208 nan 8.280 nan 0.000 0.490 235 T N 0.503 114.984 114.554 -0.121 0.000 2.746 235 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 235 T C 1.971 176.489 174.700 -0.304 0.000 1.039 235 T CA 1.595 63.542 62.100 -0.254 0.000 1.142 235 T CB -0.197 68.618 68.868 -0.089 0.000 0.866 235 T HN 0.352 nan 8.240 nan 0.000 0.444 236 K N 0.727 121.020 120.400 -0.180 0.000 2.103 236 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 236 K C 2.442 178.937 176.600 -0.175 0.000 1.048 236 K CA 1.311 57.493 56.287 -0.175 0.000 0.930 236 K CB -0.049 32.404 32.500 -0.078 0.000 0.716 236 K HN 0.391 nan 8.250 nan 0.000 0.444 237 Q N 0.336 120.048 119.800 -0.146 0.000 2.046 237 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 237 Q C 2.123 178.027 176.000 -0.160 0.000 0.975 237 Q CA 1.720 57.453 55.803 -0.115 0.000 0.836 237 Q CB -0.080 28.622 28.738 -0.059 0.000 0.896 237 Q HN 0.331 nan 8.270 nan 0.000 0.428 238 I N -0.135 120.280 120.570 -0.257 0.000 2.127 238 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 238 I C 2.165 178.149 176.117 -0.223 0.000 1.075 238 I CA 1.055 62.205 61.300 -0.250 0.000 1.334 238 I CB -0.361 37.428 38.000 -0.352 0.000 1.040 238 I HN 0.067 nan 8.210 nan 0.000 0.405 239 V N 0.877 120.573 119.914 -0.363 0.000 2.295 239 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 239 V C 1.972 177.992 176.094 -0.123 0.000 1.049 239 V CA 2.443 64.516 62.300 -0.379 0.000 1.024 239 V CB -0.978 30.417 31.823 -0.714 0.000 0.648 239 V HN 0.467 nan 8.190 nan 0.000 0.447 240 N N -0.485 118.143 118.700 -0.120 0.000 2.223 240 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 240 N C 2.006 177.499 175.510 -0.029 0.000 1.016 240 N CA 0.887 53.906 53.050 -0.051 0.000 0.863 240 N CB -0.118 38.336 38.487 -0.054 0.000 0.983 240 N HN 0.408 nan 8.380 nan 0.000 0.429 241 Q N 0.567 120.344 119.800 -0.038 0.000 2.079 241 Q HA -0.192 4.147 4.340 -0.000 0.000 0.200 241 Q C 1.729 177.721 176.000 -0.013 0.000 0.974 241 Q CA 1.423 57.209 55.803 -0.029 0.000 0.840 241 Q CB -0.345 28.372 28.738 -0.034 0.000 0.898 241 Q HN 0.527 nan 8.270 nan 0.000 0.430 242 Y N 0.864 121.109 120.300 -0.092 0.000 2.097 242 Y HA -0.222 4.327 4.550 -0.001 0.000 0.282 242 Y C 2.191 178.066 175.900 -0.041 0.000 1.152 242 Y CA 2.051 60.112 58.100 -0.066 0.000 1.136 242 Y CB -0.411 38.000 38.460 -0.081 0.000 0.975 242 Y HN 0.065 nan 8.280 nan 0.000 0.498 243 I N 0.327 120.934 120.570 0.061 0.000 2.208 243 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 243 I C 2.574 178.632 176.117 -0.099 0.000 1.097 243 I CA 1.962 63.259 61.300 -0.006 0.000 1.363 243 I CB -0.519 37.519 38.000 0.063 0.000 1.051 243 I HN 0.384 nan 8.210 nan 0.000 0.413 244 E N 0.875 121.028 120.200 -0.078 0.000 2.051 244 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 244 E C 2.224 178.755 176.600 -0.115 0.000 0.991 244 E CA 1.794 58.148 56.400 -0.077 0.000 0.799 244 E CB 0.008 29.675 29.700 -0.055 0.000 0.748 244 E HN 0.516 nan 8.360 nan 0.000 0.449 245 S N -0.599 115.005 115.700 -0.162 0.000 2.507 245 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 245 S C 1.637 176.101 174.600 -0.226 0.000 0.988 245 S CA 1.315 59.408 58.200 -0.179 0.000 0.944 245 S CB -0.247 62.852 63.200 -0.167 0.000 0.762 245 S HN 0.315 nan 8.310 nan 0.000 0.526 246 T N -2.796 111.581 114.554 -0.296 0.000 3.132 246 T HA 0.435 4.785 4.350 -0.000 0.000 0.274 246 T C 1.158 175.773 174.700 -0.141 0.000 1.011 246 T CA -0.042 61.904 62.100 -0.256 0.000 0.899 246 T CB 0.403 69.023 68.868 -0.412 0.000 1.089 246 T HN 0.216 nan 8.240 nan 0.000 0.543 247 S N 1.028 116.660 115.700 -0.114 0.000 2.370 247 S HA 0.190 4.660 4.470 -0.000 0.000 0.214 247 S C 0.715 175.284 174.600 -0.052 0.000 1.033 247 S CA -0.058 58.103 58.200 -0.066 0.000 0.941 247 S CB -0.003 63.164 63.200 -0.054 0.000 0.886 247 S HN 0.351 nan 8.310 nan 0.000 0.521 248 K N 2.367 122.734 120.400 -0.054 0.000 2.576 248 K HA -0.065 4.254 4.320 -0.000 0.000 0.269 248 K C -2.032 174.548 176.600 -0.035 0.000 0.993 248 K CA -0.058 56.203 56.287 -0.042 0.000 1.002 248 K CB -1.146 31.325 32.500 -0.047 0.000 0.831 248 K HN 0.294 nan 8.250 nan 0.000 0.500 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 249 P CB 0.000 31.690 31.700 -0.017 0.000 0.726