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 3k9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHTNAHV DATA SEQUENCE SVEVSAEDLL TccGSMcGDG cNGGYPAEAW NFWTRKGLVS GGLYESHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK IcEPGYSPTY KQDKHYGYNS DATA SEQUENCE YSVSNSEKDI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VTGEMMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVANS WNTDWGDNGF FKILRGQDHC GIESEVVAGI DATA SEQUENCE PRTD 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.835 176.870 -0.058 0.000 1.165 1 L CA 0.000 54.723 54.840 -0.195 0.000 0.813 1 L CB 0.000 41.910 42.059 -0.249 0.000 0.961 2 P HA 0.486 nan 4.420 nan 0.000 0.278 2 P C 0.532 178.014 177.300 0.302 0.000 1.266 2 P CA 0.209 63.415 63.100 0.177 0.000 0.807 2 P CB 0.886 32.730 31.700 0.241 0.000 1.094 3 A N 0.215 123.144 122.820 0.182 0.000 1.929 3 A HA 0.100 4.119 4.320 -0.502 0.000 0.216 3 A C 0.931 178.642 177.584 0.212 0.000 1.176 3 A CA 1.493 53.623 52.037 0.155 0.000 0.628 3 A CB -0.725 18.311 19.000 0.060 0.000 0.816 3 A HN 0.623 nan 8.150 nan 0.000 0.444 4 S N -1.720 114.039 115.700 0.098 0.000 2.614 4 S HA 0.670 4.839 4.470 -0.502 0.000 0.288 4 S C -1.114 173.314 174.600 -0.287 0.000 1.137 4 S CA -0.607 57.523 58.200 -0.115 0.000 0.992 4 S CB 1.208 64.364 63.200 -0.074 0.000 1.026 4 S HN 0.618 nan 8.310 nan 0.000 0.486 5 F N 2.656 122.027 119.950 -0.965 0.000 2.561 5 F HA 0.667 4.879 4.527 -0.525 0.000 0.313 5 F C -1.553 173.849 175.800 -0.662 0.000 1.126 5 F CA -0.541 56.884 58.000 -0.958 0.000 0.918 5 F CB 1.926 39.937 39.000 -1.647 0.000 1.199 5 F HN 0.744 nan 8.300 nan 0.000 0.444 6 D N 4.260 123.842 120.400 -1.364 0.000 2.686 6 D HA 0.401 4.740 4.640 -0.502 0.000 0.249 6 D C 0.298 175.926 176.300 -1.120 0.000 1.260 6 D CA -0.014 53.434 54.000 -0.920 0.000 0.910 6 D CB 2.277 42.773 40.800 -0.507 0.000 1.323 6 D HN 0.736 nan 8.370 nan 0.000 0.561 7 A N 4.103 126.481 122.820 -0.737 0.000 2.019 7 A HA -0.174 3.845 4.320 -0.502 0.000 0.219 7 A C 1.826 179.332 177.584 -0.131 0.000 1.164 7 A CA 1.161 53.037 52.037 -0.268 0.000 0.644 7 A CB -0.113 19.055 19.000 0.281 0.000 0.805 7 A HN 0.589 nan 8.150 nan 0.000 0.449 8 R N 0.147 120.542 120.500 -0.176 0.000 2.237 8 R HA -0.044 3.995 4.340 -0.502 0.000 0.219 8 R C 1.654 177.855 176.300 -0.165 0.000 1.080 8 R CA 1.395 57.424 56.100 -0.119 0.000 0.995 8 R CB -0.118 30.095 30.300 -0.144 0.000 0.875 8 R HN 0.695 nan 8.270 nan 0.000 0.462 9 E N -0.504 119.526 120.200 -0.284 0.000 2.251 9 E HA -0.092 3.957 4.350 -0.502 0.000 0.194 9 E C 1.647 178.057 176.600 -0.316 0.000 0.964 9 E CA 0.307 56.543 56.400 -0.274 0.000 0.868 9 E CB 0.152 29.672 29.700 -0.300 0.000 0.828 9 E HN 0.122 nan 8.360 nan 0.000 0.481 10 Q N 0.039 119.540 119.800 -0.499 0.000 2.172 10 Q HA -0.092 3.947 4.340 -0.502 0.000 0.200 10 Q C 0.109 175.719 176.000 -0.651 0.000 0.964 10 Q CA 0.997 56.370 55.803 -0.717 0.000 0.855 10 Q CB 0.331 28.357 28.738 -1.186 0.000 0.918 10 Q HN 0.221 nan 8.270 nan 0.000 0.444 11 W N -0.027 121.216 121.300 -0.094 0.000 1.683 11 W HA 0.345 4.842 4.660 -0.272 0.000 0.295 11 W C -2.208 174.268 176.519 -0.070 0.000 0.865 11 W CA -1.845 55.462 57.345 -0.064 0.000 2.079 11 W CB 0.874 30.308 29.460 -0.044 0.000 2.263 11 W HN 0.168 nan 8.180 nan 0.000 0.427 12 P HA -0.173 nan 4.420 nan 0.000 0.228 12 P C 1.122 178.431 177.300 0.014 0.000 1.151 12 P CA 1.681 64.789 63.100 0.014 0.000 0.770 12 P CB 0.356 32.042 31.700 -0.023 0.000 0.786 13 Q N -1.876 117.949 119.800 0.041 0.000 2.444 13 Q HA 0.053 4.092 4.340 -0.502 0.000 0.206 13 Q C 0.117 176.095 176.000 -0.036 0.000 0.948 13 Q CA 0.415 56.222 55.803 0.007 0.000 0.946 13 Q CB -0.739 28.020 28.738 0.035 0.000 1.027 13 Q HN 0.174 nan 8.270 nan 0.000 0.513 14 c N 2.818 121.402 118.600 -0.027 0.000 2.439 14 c HA 0.298 4.567 4.570 -0.502 0.000 0.298 14 c C -1.183 172.832 174.090 -0.126 0.000 1.094 14 c CA -1.721 54.557 56.329 -0.085 0.000 1.609 14 c CB 0.376 42.872 42.510 -0.023 0.000 1.723 14 c HN 0.360 nan 8.230 nan 0.000 0.423 15 P HA -0.282 nan 4.420 nan 0.000 0.219 15 P C 1.735 178.980 177.300 -0.091 0.000 1.161 15 P CA 2.997 65.959 63.100 -0.231 0.000 0.909 15 P CB -0.288 31.062 31.700 -0.583 0.000 0.793 16 T N -2.086 112.413 114.554 -0.092 0.000 2.802 16 T HA -0.173 3.876 4.350 -0.502 0.000 0.269 16 T C 1.891 176.619 174.700 0.046 0.000 1.062 16 T CA 1.370 63.485 62.100 0.025 0.000 1.133 16 T CB -1.387 67.498 68.868 0.028 0.000 0.852 16 T HN 0.142 nan 8.240 nan 0.000 0.485 17 I N 1.407 122.003 120.570 0.043 0.000 2.676 17 I HA -0.043 3.826 4.170 -0.502 0.000 0.259 17 I C 2.333 178.537 176.117 0.146 0.000 1.194 17 I CA 1.137 62.492 61.300 0.092 0.000 1.473 17 I CB -0.396 37.663 38.000 0.100 0.000 1.096 17 I HN 0.472 nan 8.210 nan 0.000 0.443 18 K N 1.057 121.531 120.400 0.123 0.000 2.372 18 K HA 0.272 4.291 4.320 -0.502 0.000 0.200 18 K C 0.038 176.780 176.600 0.237 0.000 1.022 18 K CA -0.044 56.355 56.287 0.187 0.000 1.125 18 K CB 0.216 32.772 32.500 0.093 0.000 0.855 18 K HN 0.263 nan 8.250 nan 0.000 0.524 19 E N 1.499 121.797 120.200 0.163 0.000 2.204 19 E HA 0.311 4.359 4.350 -0.502 0.000 0.276 19 E C -0.595 176.023 176.600 0.030 0.000 0.974 19 E CA -0.832 55.633 56.400 0.109 0.000 0.815 19 E CB 1.649 31.408 29.700 0.098 0.000 1.119 19 E HN 0.036 nan 8.360 nan 0.000 0.393 20 I N 2.727 123.291 120.570 -0.010 0.000 2.406 20 I HA 0.313 4.182 4.170 -0.502 0.000 0.290 20 I C 0.161 176.248 176.117 -0.049 0.000 0.999 20 I CA -0.569 60.668 61.300 -0.105 0.000 1.124 20 I CB 1.414 39.324 38.000 -0.150 0.000 1.289 20 I HN 0.367 nan 8.210 nan 0.000 0.441 21 R N 2.833 123.291 120.500 -0.069 0.000 2.573 21 R HA 0.379 4.418 4.340 -0.502 0.000 0.272 21 R C -0.542 175.668 176.300 -0.150 0.000 1.009 21 R CA -0.697 55.373 56.100 -0.051 0.000 1.059 21 R CB 1.256 31.590 30.300 0.056 0.000 1.112 21 R HN 0.419 nan 8.270 nan 0.000 0.517 22 D N 1.124 121.441 120.400 -0.139 0.000 2.349 22 D HA 0.023 4.362 4.640 -0.502 0.000 0.232 22 D C 0.032 176.143 176.300 -0.314 0.000 1.071 22 D CA -0.057 53.840 54.000 -0.171 0.000 0.832 22 D CB 1.638 42.385 40.800 -0.089 0.000 1.086 22 D HN 0.466 nan 8.370 nan 0.000 0.504 23 Q N 3.098 122.616 119.800 -0.470 0.000 2.331 23 Q HA 0.098 4.137 4.340 -0.502 0.000 0.203 23 Q C 0.875 176.772 176.000 -0.171 0.000 0.944 23 Q CA 0.958 56.324 55.803 -0.728 0.000 0.892 23 Q CB 0.081 28.420 28.738 -0.665 0.000 0.983 23 Q HN 0.803 nan 8.270 nan 0.000 0.482 24 G N 0.155 108.891 108.800 -0.107 0.000 2.525 24 G HA2 -0.279 3.380 3.960 -0.502 0.000 0.248 24 G HA3 -0.279 3.380 3.960 -0.502 0.000 0.248 24 G C 0.231 175.077 174.900 -0.089 0.000 1.238 24 G CA 0.136 45.207 45.100 -0.048 0.000 0.926 24 G HN 0.314 nan 8.290 nan 0.000 0.574 25 S N -0.097 115.572 115.700 -0.052 0.000 2.575 25 S HA 0.358 4.527 4.470 -0.502 0.000 0.215 25 S C 0.794 175.367 174.600 -0.045 0.000 0.966 25 S CA 0.831 58.989 58.200 -0.070 0.000 0.911 25 S CB -0.734 62.433 63.200 -0.055 0.000 0.780 25 S HN 1.628 nan 8.310 nan 0.000 0.514 26 c N -0.189 118.410 118.600 -0.002 0.000 2.707 26 c HA 0.887 5.156 4.570 -0.502 0.000 0.313 26 c C 0.944 175.070 174.090 0.060 0.000 1.209 26 c CA -0.962 55.388 56.329 0.036 0.000 1.635 26 c CB 0.544 43.098 42.510 0.073 0.000 2.206 26 c HN 0.299 nan 8.230 nan 0.000 0.485 27 G N 2.118 110.969 108.800 0.085 0.000 3.102 27 G HA2 0.362 4.021 3.960 -0.502 0.000 0.264 27 G HA3 0.362 4.021 3.960 -0.502 0.000 0.264 27 G C 0.753 175.816 174.900 0.273 0.000 0.788 27 G CA 0.401 45.581 45.100 0.132 0.000 2.029 27 G HN 1.404 nan 8.290 nan 0.000 0.608 28 S N -0.897 114.889 115.700 0.143 0.000 2.568 28 S HA -0.057 4.112 4.470 -0.502 0.000 0.232 28 S C 2.230 176.705 174.600 -0.209 0.000 0.975 28 S CA 0.286 58.407 58.200 -0.132 0.000 0.949 28 S CB -0.817 62.403 63.200 0.033 0.000 0.829 28 S HN 0.787 nan 8.310 nan 0.000 0.479 29 C N 1.542 120.878 119.300 0.060 0.000 2.391 29 C HA -0.130 4.029 4.460 -0.502 0.000 0.276 29 C C 2.729 177.744 174.990 0.041 0.000 1.217 29 C CA 0.804 59.904 59.018 0.137 0.000 1.766 29 C CB -2.191 25.797 27.740 0.412 0.000 2.046 29 C HN 0.882 nan 8.230 nan 0.000 0.475 30 W N 2.671 124.022 121.300 0.085 0.000 2.325 30 W HA -0.061 4.298 4.660 -0.502 0.000 0.299 30 W C 2.149 178.683 176.519 0.024 0.000 1.215 30 W CA 1.621 58.990 57.345 0.041 0.000 1.244 30 W CB -1.443 28.020 29.460 0.005 0.000 1.140 30 W HN 0.515 nan 8.180 nan 0.000 0.523 31 A N 0.589 122.672 122.820 -1.230 0.000 1.898 31 A HA 0.006 4.025 4.320 -0.502 0.000 0.214 31 A C 1.865 179.058 177.584 -0.652 0.000 1.183 31 A CA 1.143 52.489 52.037 -1.151 0.000 0.622 31 A CB -1.299 16.758 19.000 -1.573 0.000 0.824 31 A HN 0.186 nan 8.150 nan 0.000 0.444 32 F N 0.575 120.216 119.950 -0.515 0.000 2.113 32 F HA -0.005 4.220 4.527 -0.503 0.000 0.297 32 F C 2.701 178.342 175.800 -0.266 0.000 1.103 32 F CA 1.206 58.985 58.000 -0.368 0.000 1.248 32 F CB -0.962 37.843 39.000 -0.326 0.000 0.999 32 F HN 0.275 nan 8.300 nan 0.000 0.475 33 G N -0.324 108.468 108.800 -0.014 0.000 2.476 33 G HA2 -0.274 3.384 3.960 -0.502 0.000 0.218 33 G HA3 -0.274 3.384 3.960 -0.502 0.000 0.218 33 G C 1.863 176.749 174.900 -0.025 0.000 1.164 33 G CA 1.135 46.232 45.100 -0.004 0.000 0.768 33 G HN 0.482 nan 8.290 nan 0.000 0.560 34 A N 0.453 123.205 122.820 -0.114 0.000 1.841 34 A HA 0.075 4.093 4.320 -0.502 0.000 0.214 34 A C 2.737 179.928 177.584 -0.654 0.000 1.195 34 A CA 2.727 54.528 52.037 -0.393 0.000 0.611 34 A CB -1.033 17.661 19.000 -0.510 0.000 0.835 34 A HN 0.983 nan 8.150 nan 0.000 0.443 35 V N -0.241 119.344 119.914 -0.547 0.000 2.594 35 V HA -0.244 3.574 4.120 -0.502 0.000 0.253 35 V C 1.959 177.823 176.094 -0.383 0.000 1.069 35 V CA 2.371 64.354 62.300 -0.527 0.000 1.082 35 V CB -1.183 30.349 31.823 -0.484 0.000 0.680 35 V HN 0.774 nan 8.190 nan 0.000 0.469 36 E N 1.762 121.806 120.200 -0.260 0.000 2.158 36 E HA 0.026 4.075 4.350 -0.502 0.000 0.191 36 E C 2.210 178.739 176.600 -0.120 0.000 0.982 36 E CA 1.135 57.444 56.400 -0.151 0.000 0.823 36 E CB -0.458 29.202 29.700 -0.068 0.000 0.766 36 E HN 0.621 nan 8.360 nan 0.000 0.468 37 A N 2.133 124.893 122.820 -0.099 0.000 1.873 37 A HA -0.068 3.951 4.320 -0.502 0.000 0.215 37 A C 2.287 179.815 177.584 -0.092 0.000 1.186 37 A CA 0.936 52.981 52.037 0.012 0.000 0.616 37 A CB -0.645 18.501 19.000 0.243 0.000 0.823 37 A HN 0.206 nan 8.150 nan 0.000 0.442 38 I N 0.176 120.493 120.570 -0.422 0.000 2.118 38 I HA -0.300 3.568 4.170 -0.502 0.000 0.241 38 I C 2.744 178.641 176.117 -0.366 0.000 1.070 38 I CA 1.696 62.583 61.300 -0.689 0.000 1.327 38 I CB -0.430 36.780 38.000 -1.318 0.000 1.034 38 I HN 0.290 nan 8.210 nan 0.000 0.405 39 S N 0.573 116.091 115.700 -0.303 0.000 2.368 39 S HA -0.256 3.913 4.470 -0.502 0.000 0.226 39 S C 1.634 176.171 174.600 -0.106 0.000 1.044 39 S CA 1.788 59.879 58.200 -0.182 0.000 1.062 39 S CB -0.494 62.624 63.200 -0.137 0.000 0.931 39 S HN 0.451 nan 8.310 nan 0.000 0.440 40 D N 0.900 121.252 120.400 -0.081 0.000 2.104 40 D HA -0.089 4.250 4.640 -0.502 0.000 0.194 40 D C 2.175 178.431 176.300 -0.072 0.000 0.994 40 D CA 1.062 55.030 54.000 -0.054 0.000 0.830 40 D CB -0.263 40.532 40.800 -0.009 0.000 0.959 40 D HN 0.335 nan 8.370 nan 0.000 0.452 41 R N 0.090 120.582 120.500 -0.015 0.000 2.148 41 R HA 0.022 4.061 4.340 -0.502 0.000 0.227 41 R C 2.542 178.967 176.300 0.209 0.000 1.103 41 R CA 0.317 56.487 56.100 0.116 0.000 0.983 41 R CB -0.126 30.330 30.300 0.260 0.000 0.874 41 R HN 0.273 nan 8.270 nan 0.000 0.451 42 I N -0.164 120.463 120.570 0.095 0.000 2.252 42 I HA -0.350 3.519 4.170 -0.502 0.000 0.245 42 I C 2.712 178.865 176.117 0.060 0.000 1.102 42 I CA 0.879 62.242 61.300 0.106 0.000 1.385 42 I CB -0.291 37.720 38.000 0.017 0.000 1.064 42 I HN 0.293 nan 8.210 nan 0.000 0.414 43 c N 1.173 119.763 118.600 -0.016 0.000 2.462 43 c HA -0.131 4.138 4.570 -0.502 0.000 0.278 43 c C 2.741 176.765 174.090 -0.110 0.000 1.253 43 c CA 0.764 57.067 56.329 -0.044 0.000 1.713 43 c CB -0.789 41.676 42.510 -0.075 0.000 2.049 43 c HN 0.392 nan 8.230 nan 0.000 0.477 44 I N 0.148 120.557 120.570 -0.267 0.000 2.226 44 I HA -0.215 3.654 4.170 -0.502 0.000 0.245 44 I C 2.405 178.294 176.117 -0.380 0.000 1.100 44 I CA 1.641 62.596 61.300 -0.574 0.000 1.374 44 I CB -0.674 36.679 38.000 -1.079 0.000 1.057 44 I HN 0.481 nan 8.210 nan 0.000 0.413 45 H N -0.321 118.661 119.070 -0.148 0.000 2.546 45 H HA -0.018 4.429 4.556 -0.183 0.000 0.277 45 H C 1.991 177.296 175.328 -0.039 0.000 1.004 45 H CA 1.704 57.717 56.048 -0.060 0.000 1.231 45 H CB -0.041 29.725 29.762 0.008 0.000 1.382 45 H HN 0.453 nan 8.280 nan 0.000 0.580 46 T N -2.809 111.774 114.554 0.048 0.000 3.040 46 T HA 0.045 4.094 4.350 -0.502 0.000 0.266 46 T C 0.362 175.046 174.700 -0.027 0.000 1.005 46 T CA -0.307 61.799 62.100 0.011 0.000 0.906 46 T CB 0.302 69.206 68.868 0.059 0.000 1.082 46 T HN 0.152 nan 8.240 nan 0.000 0.531 47 N N 1.380 120.087 118.700 0.012 0.000 2.818 47 N HA -0.204 4.235 4.740 -0.502 0.000 0.250 47 N C 0.892 176.524 175.510 0.203 0.000 1.108 47 N CA 1.051 54.149 53.050 0.080 0.000 0.745 47 N CB -1.747 36.774 38.487 0.057 0.000 1.104 47 N HN 1.236 nan 8.380 nan 0.000 0.557 48 A N -2.293 120.615 122.820 0.146 0.000 3.410 48 A HA -0.297 3.721 4.320 -0.502 0.000 0.253 48 A C 1.222 178.910 177.584 0.172 0.000 1.178 48 A CA 1.644 53.756 52.037 0.125 0.000 1.334 48 A CB -1.989 17.066 19.000 0.092 0.000 1.097 48 A HN 0.530 nan 8.150 nan 0.000 0.921 49 H N -0.632 118.457 119.070 0.033 0.000 2.423 49 H HA 0.237 4.493 4.556 -0.499 0.000 0.297 49 H C 0.734 176.101 175.328 0.064 0.000 1.075 49 H CA 1.882 57.958 56.048 0.047 0.000 1.342 49 H CB 0.104 29.895 29.762 0.049 0.000 1.395 49 H HN 0.478 nan 8.280 nan 0.000 0.530 50 V N 0.596 120.623 119.914 0.187 0.000 2.407 50 V HA 0.348 4.167 4.120 -0.502 0.000 0.291 50 V C -0.343 175.812 176.094 0.101 0.000 1.018 50 V CA -0.653 61.737 62.300 0.150 0.000 0.842 50 V CB 1.822 33.739 31.823 0.156 0.000 0.996 50 V HN 0.068 nan 8.190 nan 0.000 0.426 51 S N 4.012 119.787 115.700 0.125 0.000 2.640 51 S HA 0.719 4.888 4.470 -0.502 0.000 0.320 51 S C -0.439 174.313 174.600 0.253 0.000 1.097 51 S CA -0.560 57.718 58.200 0.130 0.000 1.092 51 S CB 1.627 64.865 63.200 0.062 0.000 0.988 51 S HN 0.890 nan 8.310 nan 0.000 0.470 52 V N 1.441 121.429 119.914 0.123 0.000 3.007 52 V HA 0.674 4.493 4.120 -0.502 0.000 0.311 52 V C -0.804 175.308 176.094 0.029 0.000 1.120 52 V CA -0.992 61.346 62.300 0.063 0.000 0.980 52 V CB 2.113 33.861 31.823 -0.124 0.000 1.033 52 V HN 0.829 nan 8.190 nan 0.000 0.429 53 E N 3.280 123.478 120.200 -0.004 0.000 2.079 53 E HA 0.448 4.497 4.350 -0.502 0.000 0.252 53 E C -0.511 176.010 176.600 -0.131 0.000 0.992 53 E CA -0.575 55.797 56.400 -0.048 0.000 0.829 53 E CB 1.223 30.907 29.700 -0.027 0.000 1.158 53 E HN 0.785 nan 8.360 nan 0.000 0.435 54 V N 3.127 122.933 119.914 -0.180 0.000 2.872 54 V HA -0.158 3.661 4.120 -0.502 0.000 0.302 54 V C 0.781 176.746 176.094 -0.215 0.000 1.166 54 V CA 0.654 62.830 62.300 -0.207 0.000 1.298 54 V CB 1.117 32.774 31.823 -0.278 0.000 0.894 54 V HN 0.649 nan 8.190 nan 0.000 0.509 55 S N 3.976 119.570 115.700 -0.177 0.000 2.443 55 S HA 0.313 4.482 4.470 -0.502 0.000 0.284 55 S C 1.171 175.623 174.600 -0.247 0.000 1.206 55 S CA -0.177 57.918 58.200 -0.174 0.000 1.074 55 S CB 0.695 63.833 63.200 -0.103 0.000 0.963 55 S HN 0.975 nan 8.310 nan 0.000 0.501 56 A N 4.645 127.248 122.820 -0.363 0.000 1.898 56 A HA -0.008 4.011 4.320 -0.502 0.000 0.216 56 A C 1.946 179.348 177.584 -0.304 0.000 1.181 56 A CA 1.572 53.268 52.037 -0.567 0.000 0.620 56 A CB -0.825 17.458 19.000 -1.195 0.000 0.819 56 A HN 0.864 nan 8.150 nan 0.000 0.442 57 E N 0.198 120.349 120.200 -0.081 0.000 2.070 57 E HA -0.269 3.780 4.350 -0.502 0.000 0.197 57 E C 1.655 178.244 176.600 -0.019 0.000 1.004 57 E CA 1.765 58.172 56.400 0.013 0.000 0.805 57 E CB -0.239 29.478 29.700 0.028 0.000 0.744 57 E HN 0.543 nan 8.360 nan 0.000 0.451 58 D N -0.779 119.613 120.400 -0.014 0.000 2.104 58 D HA -0.165 4.174 4.640 -0.502 0.000 0.194 58 D C 1.854 178.177 176.300 0.038 0.000 0.994 58 D CA 0.954 54.990 54.000 0.060 0.000 0.830 58 D CB -0.233 40.616 40.800 0.081 0.000 0.959 58 D HN 0.240 nan 8.370 nan 0.000 0.452 59 L N -0.006 121.184 121.223 -0.055 0.000 2.017 59 L HA -0.060 3.979 4.340 -0.502 0.000 0.208 59 L C 2.102 178.919 176.870 -0.090 0.000 1.073 59 L CA 1.477 56.267 54.840 -0.083 0.000 0.745 59 L CB -0.943 40.990 42.059 -0.210 0.000 0.894 59 L HN 0.145 nan 8.230 nan 0.000 0.432 60 L N -0.866 120.288 121.223 -0.115 0.000 2.072 60 L HA -0.107 3.932 4.340 -0.502 0.000 0.205 60 L C 2.539 179.437 176.870 0.046 0.000 1.079 60 L CA 2.283 57.119 54.840 -0.006 0.000 0.752 60 L CB -0.814 41.219 42.059 -0.043 0.000 0.906 60 L HN 0.630 nan 8.230 nan 0.000 0.436 61 T N -5.717 108.843 114.554 0.010 0.000 3.044 61 T HA -0.051 3.998 4.350 -0.502 0.000 0.255 61 T C 1.780 176.483 174.700 0.005 0.000 1.073 61 T CA 0.851 62.960 62.100 0.014 0.000 1.125 61 T CB -0.781 68.093 68.868 0.010 0.000 0.908 61 T HN 0.328 nan 8.240 nan 0.000 0.480 62 c N 0.254 118.858 118.600 0.005 0.000 2.609 62 c HA 0.354 4.623 4.570 -0.502 0.000 0.305 62 c C 3.031 177.015 174.090 -0.176 0.000 1.319 62 c CA -0.337 56.012 56.329 0.034 0.000 1.793 62 c CB -1.138 41.500 42.510 0.213 0.000 2.260 62 c HN 0.774 nan 8.230 nan 0.000 0.535 63 c N 0.976 119.200 118.600 -0.627 0.000 2.429 63 c HA 0.254 4.522 4.570 -0.502 0.000 0.277 63 c C 2.274 176.147 174.090 -0.363 0.000 1.262 63 c CA 1.761 57.431 56.329 -1.097 0.000 1.733 63 c CB -1.601 40.202 42.510 -1.178 0.000 2.010 63 c HN 0.781 nan 8.230 nan 0.000 0.483 64 G N 0.302 109.005 108.800 -0.162 0.000 2.602 64 G HA2 -0.464 3.195 3.960 -0.502 0.000 0.310 64 G HA3 -0.464 3.195 3.960 -0.502 0.000 0.310 64 G C 1.351 176.228 174.900 -0.039 0.000 1.183 64 G CA 1.716 46.788 45.100 -0.046 0.000 0.979 64 G HN 1.437 nan 8.290 nan 0.000 0.545 65 S N 0.152 115.829 115.700 -0.037 0.000 2.453 65 S HA 0.121 4.290 4.470 -0.502 0.000 0.231 65 S C 2.401 176.970 174.600 -0.051 0.000 1.005 65 S CA 2.003 60.182 58.200 -0.034 0.000 0.949 65 S CB -0.111 63.078 63.200 -0.018 0.000 0.774 65 S HN 0.705 nan 8.310 nan 0.000 0.510 66 M N 0.085 119.645 119.600 -0.066 0.000 2.419 66 M HA 0.126 4.305 4.480 -0.502 0.000 0.264 66 M C 0.877 177.129 176.300 -0.079 0.000 1.082 66 M CA 0.867 56.133 55.300 -0.057 0.000 1.119 66 M CB -0.171 32.415 32.600 -0.022 0.000 1.398 66 M HN 0.486 nan 8.290 nan 0.000 0.453 67 c N 0.677 119.205 118.600 -0.119 0.000 3.038 67 c HA 0.547 4.816 4.570 -0.502 0.000 0.279 67 c C 1.235 175.153 174.090 -0.286 0.000 1.276 67 c CA 0.116 56.348 56.329 -0.162 0.000 1.697 67 c CB -0.870 41.556 42.510 -0.141 0.000 2.032 67 c HN 0.822 nan 8.230 nan 0.000 0.636 68 G N 0.592 109.282 108.800 -0.184 0.000 2.384 68 G HA2 0.088 3.747 3.960 -0.502 0.000 0.113 68 G HA3 0.088 3.747 3.960 -0.502 0.000 0.113 68 G C -1.501 173.318 174.900 -0.135 0.000 1.224 68 G CA 0.298 45.282 45.100 -0.193 0.000 1.126 68 G HN 0.020 nan 8.290 nan 0.000 0.461 69 D N 0.490 120.796 120.400 -0.156 0.000 2.895 69 D HA 0.522 4.861 4.640 -0.502 0.000 0.350 69 D C 1.270 177.594 176.300 0.041 0.000 1.389 69 D CA 1.489 55.464 54.000 -0.043 0.000 0.812 69 D CB -0.037 40.740 40.800 -0.038 0.000 1.164 69 D HN 1.599 nan 8.370 nan 0.000 0.455 70 G N 0.409 109.287 108.800 0.131 0.000 2.634 70 G HA2 -0.408 3.251 3.960 -0.502 0.000 0.318 70 G HA3 -0.408 3.251 3.960 -0.502 0.000 0.318 70 G C 1.374 176.488 174.900 0.357 0.000 1.207 70 G CA 0.420 45.693 45.100 0.290 0.000 0.987 70 G HN 0.456 nan 8.290 nan 0.000 0.547 71 c N 1.664 120.390 118.600 0.210 0.000 2.546 71 c HA 0.287 4.556 4.570 -0.502 0.000 0.275 71 c C 1.687 175.853 174.090 0.127 0.000 1.393 71 c CA 0.723 57.158 56.329 0.178 0.000 1.703 71 c CB -1.489 41.085 42.510 0.107 0.000 1.710 71 c HN 0.512 nan 8.230 nan 0.000 0.581 72 N N 0.585 119.349 118.700 0.106 0.000 2.235 72 N HA 0.339 4.778 4.740 -0.502 0.000 0.231 72 N C 0.549 176.055 175.510 -0.006 0.000 1.177 72 N CA 0.800 53.871 53.050 0.035 0.000 0.874 72 N CB 0.834 39.322 38.487 0.002 0.000 1.097 72 N HN 0.570 nan 8.380 nan 0.000 0.518 73 G N -1.357 107.470 108.800 0.044 0.000 2.353 73 G HA2 0.399 4.058 3.960 -0.502 0.000 0.615 73 G HA3 0.399 4.058 3.960 -0.502 0.000 0.615 73 G C -0.496 174.075 174.900 -0.548 0.000 1.280 73 G CA -0.345 44.667 45.100 -0.148 0.000 1.000 73 G HN 0.510 nan 8.290 nan 0.000 0.516 74 G N -2.269 105.911 108.800 -1.033 0.000 2.341 74 G HA2 0.624 4.283 3.960 -0.502 0.000 0.293 74 G HA3 0.624 4.283 3.960 -0.502 0.000 0.293 74 G C -2.050 172.082 174.900 -1.280 0.000 1.298 74 G CA -0.206 43.901 45.100 -1.654 0.000 0.868 74 G HN 1.491 nan 8.290 nan 0.000 0.540 75 Y N 0.020 119.901 120.300 -0.700 0.000 2.373 75 Y HA 0.495 4.743 4.550 -0.503 0.000 0.336 75 Y C -1.679 174.262 175.900 0.068 0.000 0.979 75 Y CA -1.735 56.248 58.100 -0.195 0.000 1.080 75 Y CB 2.558 40.926 38.460 -0.153 0.000 1.190 75 Y HN 0.321 nan 8.280 nan 0.000 0.446 76 P HA -0.247 nan 4.420 nan 0.000 0.213 76 P C 1.319 178.878 177.300 0.432 0.000 1.170 76 P CA 2.612 65.955 63.100 0.405 0.000 0.902 76 P CB 0.187 32.062 31.700 0.292 0.000 0.789 77 A N -0.746 122.243 122.820 0.282 0.000 2.234 77 A HA -0.209 3.809 4.320 -0.502 0.000 0.216 77 A C 1.991 179.720 177.584 0.242 0.000 1.167 77 A CA 1.527 53.693 52.037 0.216 0.000 0.698 77 A CB -1.033 18.036 19.000 0.115 0.000 0.779 77 A HN 0.248 nan 8.150 nan 0.000 0.475 78 E N -0.979 119.376 120.200 0.258 0.000 2.201 78 E HA 0.155 4.204 4.350 -0.502 0.000 0.193 78 E C 2.321 179.100 176.600 0.297 0.000 0.957 78 E CA 0.488 57.015 56.400 0.212 0.000 0.858 78 E CB -0.100 29.659 29.700 0.098 0.000 0.816 78 E HN 0.551 nan 8.360 nan 0.000 0.475 79 A N 0.817 123.848 122.820 0.351 0.000 1.917 79 A HA -0.203 3.816 4.320 -0.502 0.000 0.219 79 A C 1.677 179.426 177.584 0.275 0.000 1.182 79 A CA 1.353 53.586 52.037 0.327 0.000 0.633 79 A CB -0.945 18.242 19.000 0.312 0.000 0.819 79 A HN 0.339 nan 8.150 nan 0.000 0.448 80 W N -0.455 120.979 121.300 0.225 0.000 2.407 80 W HA -0.053 4.296 4.660 -0.519 0.000 0.305 80 W C 2.250 178.953 176.519 0.307 0.000 1.196 80 W CA 1.280 58.772 57.345 0.244 0.000 1.311 80 W CB -0.574 28.964 29.460 0.130 0.000 1.135 80 W HN 0.398 nan 8.180 nan 0.000 0.514 81 N N -0.337 118.637 118.700 0.456 0.000 2.094 81 N HA -0.276 4.163 4.740 -0.502 0.000 0.191 81 N C 1.592 177.282 175.510 0.299 0.000 1.023 81 N CA 1.907 55.141 53.050 0.306 0.000 0.857 81 N CB -0.619 37.995 38.487 0.212 0.000 1.013 81 N HN 0.059 nan 8.380 nan 0.000 0.426 82 F N -0.715 119.351 119.950 0.193 0.000 2.234 82 F HA -0.119 4.106 4.527 -0.502 0.000 0.299 82 F C 1.940 177.843 175.800 0.172 0.000 1.087 82 F CA 0.942 59.032 58.000 0.151 0.000 1.340 82 F CB -0.165 38.916 39.000 0.134 0.000 1.031 82 F HN 0.213 nan 8.300 nan 0.000 0.500 83 W N 1.403 122.722 121.300 0.031 0.000 2.363 83 W HA -0.168 4.178 4.660 -0.523 0.000 0.296 83 W C 2.168 178.638 176.519 -0.081 0.000 1.212 83 W CA 2.327 59.612 57.345 -0.101 0.000 1.260 83 W CB -0.933 28.475 29.460 -0.085 0.000 1.131 83 W HN -0.126 nan 8.180 nan 0.000 0.530 84 T N 0.858 115.390 114.554 -0.036 0.000 2.777 84 T HA -0.127 3.922 4.350 -0.502 0.000 0.266 84 T C 1.805 176.456 174.700 -0.083 0.000 1.040 84 T CA 1.874 63.876 62.100 -0.164 0.000 1.141 84 T CB -0.109 68.727 68.868 -0.054 0.000 0.868 84 T HN 0.148 nan 8.240 nan 0.000 0.444 85 R N 0.906 121.351 120.500 -0.091 0.000 2.051 85 R HA 0.158 4.196 4.340 -0.502 0.000 0.225 85 R C 2.170 178.393 176.300 -0.128 0.000 1.155 85 R CA 0.953 56.996 56.100 -0.095 0.000 0.945 85 R CB 0.011 30.261 30.300 -0.084 0.000 0.840 85 R HN 0.182 nan 8.270 nan 0.000 0.432 86 K N -0.196 119.925 120.400 -0.465 0.000 2.374 86 K HA 0.192 4.211 4.320 -0.502 0.000 0.202 86 K C 0.262 176.446 176.600 -0.693 0.000 1.040 86 K CA 0.436 56.427 56.287 -0.493 0.000 1.085 86 K CB 1.664 33.756 32.500 -0.679 0.000 0.873 86 K HN 0.361 nan 8.250 nan 0.000 0.539 87 G N 1.909 110.268 108.800 -0.735 0.000 2.888 87 G HA2 -0.261 3.398 3.960 -0.502 0.000 0.441 87 G HA3 -0.261 3.398 3.960 -0.502 0.000 0.441 87 G C -0.746 173.943 174.900 -0.351 0.000 1.461 87 G CA -0.720 43.951 45.100 -0.715 0.000 0.897 87 G HN 0.125 nan 8.290 nan 0.000 0.547 88 L N -0.149 120.990 121.223 -0.140 0.000 2.381 88 L HA 0.709 4.748 4.340 -0.502 0.000 0.268 88 L C 1.190 177.995 176.870 -0.108 0.000 0.997 88 L CA -1.130 53.666 54.840 -0.073 0.000 0.818 88 L CB 1.714 43.767 42.059 -0.010 0.000 1.310 88 L HN 1.003 nan 8.230 nan 0.000 0.416 89 V N -0.516 119.282 119.914 -0.194 0.000 3.906 89 V HA 0.597 4.416 4.120 -0.502 0.000 0.265 89 V C 0.661 176.724 176.094 -0.051 0.000 0.910 89 V CA 0.116 62.316 62.300 -0.168 0.000 0.858 89 V CB 1.171 32.782 31.823 -0.353 0.000 1.199 89 V HN 0.920 nan 8.190 nan 0.000 0.390 90 S N -1.186 114.454 115.700 -0.099 0.000 2.745 90 S HA 0.821 4.990 4.470 -0.502 0.000 0.292 90 S C 0.345 174.832 174.600 -0.188 0.000 1.127 90 S CA -0.127 57.992 58.200 -0.136 0.000 1.007 90 S CB 1.211 64.330 63.200 -0.136 0.000 1.165 90 S HN 2.197 nan 8.310 nan 0.000 0.544 91 G N -1.484 107.205 108.800 -0.185 0.000 5.580 91 G HA2 0.540 4.199 3.960 -0.502 0.000 0.197 91 G HA3 0.540 4.199 3.960 -0.502 0.000 0.197 91 G C 0.092 174.901 174.900 -0.152 0.000 0.741 91 G CA 0.065 45.068 45.100 -0.161 0.000 0.692 91 G HN 1.527 nan 8.290 nan 0.000 0.300 92 G N -0.019 108.669 108.800 -0.186 0.000 2.146 92 G HA2 0.482 4.141 3.960 -0.502 0.000 0.261 92 G HA3 0.482 4.141 3.960 -0.502 0.000 0.261 92 G C -2.136 172.637 174.900 -0.211 0.000 1.745 92 G CA -0.668 44.305 45.100 -0.213 0.000 0.905 92 G HN 0.673 nan 8.290 nan 0.000 0.746 93 L N 2.195 123.271 121.223 -0.245 0.000 2.464 93 L HA 0.632 4.671 4.340 -0.502 0.000 0.266 93 L C -1.327 175.454 176.870 -0.149 0.000 0.965 93 L CA -1.004 53.791 54.840 -0.074 0.000 0.833 93 L CB 1.859 44.022 42.059 0.175 0.000 1.296 93 L HN 0.620 nan 8.230 nan 0.000 0.405 94 Y N 3.383 123.737 120.300 0.090 0.000 2.327 94 Y HA 0.390 4.642 4.550 -0.496 0.000 0.336 94 Y C 0.847 176.791 175.900 0.072 0.000 1.035 94 Y CA 0.195 58.337 58.100 0.070 0.000 1.165 94 Y CB 1.071 39.558 38.460 0.046 0.000 1.181 94 Y HN 0.720 nan 8.280 nan 0.000 0.494 95 E N 1.140 121.482 120.200 0.236 0.000 4.073 95 E HA -0.151 3.898 4.350 -0.502 0.000 0.374 95 E C 0.305 176.972 176.600 0.110 0.000 0.711 95 E CA 0.612 57.099 56.400 0.146 0.000 1.448 95 E CB -1.312 28.454 29.700 0.110 0.000 1.729 95 E HN 0.659 nan 8.360 nan 0.000 0.352 96 S N -1.727 114.018 115.700 0.075 0.000 4.035 96 S HA -0.440 3.729 4.470 -0.502 0.000 0.251 96 S C 1.092 175.704 174.600 0.020 0.000 1.813 96 S CA 1.153 59.368 58.200 0.024 0.000 4.119 96 S CB -1.564 61.677 63.200 0.068 0.000 0.327 96 S HN 0.649 nan 8.310 nan 0.000 0.457 97 H N 2.325 121.397 119.070 0.004 0.000 1.485 97 H HA -0.234 4.020 4.556 -0.503 0.000 0.093 97 H C 0.399 175.743 175.328 0.025 0.000 1.023 97 H CA 2.378 58.445 56.048 0.032 0.000 1.895 97 H CB -0.661 29.143 29.762 0.069 0.000 2.254 97 H HN 0.630 nan 8.280 nan 0.000 0.962 98 V N -1.910 117.849 119.914 -0.258 0.000 3.002 98 V HA 0.282 4.101 4.120 -0.502 0.000 0.259 98 V C 0.337 176.339 176.094 -0.154 0.000 1.748 98 V CA -0.268 61.856 62.300 -0.293 0.000 0.954 98 V CB 1.337 32.904 31.823 -0.428 0.000 1.323 98 V HN 0.989 nan 8.190 nan 0.000 0.458 99 G N 0.164 108.802 108.800 -0.269 0.000 2.611 99 G HA2 0.327 3.986 3.960 -0.502 0.000 0.273 99 G HA3 0.327 3.986 3.960 -0.502 0.000 0.273 99 G C 1.137 175.565 174.900 -0.786 0.000 1.305 99 G CA 0.599 45.397 45.100 -0.504 0.000 1.010 99 G HN 1.090 nan 8.290 nan 0.000 0.509 100 c N -1.177 116.912 118.600 -0.852 0.000 2.631 100 c HA 0.311 4.580 4.570 -0.502 0.000 0.283 100 c C 1.448 175.436 174.090 -0.170 0.000 1.295 100 c CA 0.151 56.165 56.329 -0.526 0.000 1.697 100 c CB -0.642 41.666 42.510 -0.337 0.000 2.128 100 c HN 0.563 nan 8.230 nan 0.000 0.503 101 R N 1.203 121.631 120.500 -0.120 0.000 2.664 101 R HA 0.334 4.373 4.340 -0.502 0.000 0.281 101 R C -2.604 173.663 176.300 -0.055 0.000 1.383 101 R CA -1.335 54.743 56.100 -0.036 0.000 1.563 101 R CB 0.943 31.271 30.300 0.047 0.000 1.131 101 R HN 0.534 nan 8.270 nan 0.000 0.599 102 P HA -0.102 nan 4.420 nan 0.000 0.273 102 P C -0.826 176.497 177.300 0.038 0.000 1.250 102 P CA -0.307 62.777 63.100 -0.026 0.000 0.793 102 P CB 0.653 32.330 31.700 -0.038 0.000 1.011 103 Y N 0.708 120.968 120.300 -0.067 0.000 2.539 103 Y HA 0.089 4.339 4.550 -0.500 0.000 0.352 103 Y C 1.366 177.258 175.900 -0.012 0.000 1.004 103 Y CA 0.530 58.607 58.100 -0.039 0.000 1.278 103 Y CB -0.063 38.405 38.460 0.013 0.000 1.136 103 Y HN 0.216 nan 8.280 nan 0.000 0.528 104 S N 4.968 120.464 115.700 -0.341 0.000 2.470 104 S HA 0.089 4.258 4.470 -0.502 0.000 0.225 104 S C 0.644 175.029 174.600 -0.358 0.000 1.006 104 S CA 0.077 58.116 58.200 -0.268 0.000 0.934 104 S CB -0.179 62.910 63.200 -0.186 0.000 0.778 104 S HN 0.592 nan 8.310 nan 0.000 0.517 105 I N 4.628 124.770 120.570 -0.713 0.000 2.505 105 I HA 0.119 3.988 4.170 -0.502 0.000 0.287 105 I C -2.102 173.860 176.117 -0.258 0.000 1.104 105 I CA -1.944 59.056 61.300 -0.499 0.000 1.387 105 I CB 0.056 37.721 38.000 -0.558 0.000 1.404 105 I HN 0.003 nan 8.210 nan 0.000 0.528 106 P HA 0.129 nan 4.420 nan 0.000 0.270 106 P C -2.524 174.753 177.300 -0.039 0.000 1.227 106 P CA -0.921 62.148 63.100 -0.052 0.000 0.788 106 P CB -0.237 31.444 31.700 -0.032 0.000 0.926 107 P HA 0.233 nan 4.420 nan 0.000 0.281 107 P C -0.072 177.104 177.300 -0.206 0.000 1.281 107 P CA -0.337 62.658 63.100 -0.175 0.000 0.811 107 P CB 0.979 32.478 31.700 -0.334 0.000 1.154 108 c N -1.618 116.874 118.600 -0.180 0.000 2.964 108 c HA 0.210 4.479 4.570 -0.502 0.000 0.358 108 c C 0.754 174.806 174.090 -0.063 0.000 1.289 108 c CA 0.180 56.441 56.329 -0.114 0.000 1.856 108 c CB -0.209 42.224 42.510 -0.128 0.000 2.488 108 c HN 0.491 nan 8.230 nan 0.000 0.604 109 E N 0.350 120.498 120.200 -0.086 0.000 2.231 109 E HA 0.392 4.441 4.350 -0.502 0.000 0.277 109 E C 0.181 176.828 176.600 0.079 0.000 0.999 109 E CA 0.273 56.691 56.400 0.029 0.000 0.827 109 E CB 0.954 30.687 29.700 0.054 0.000 1.101 109 E HN 0.845 nan 8.360 nan 0.000 0.393 110 H N 0.485 119.602 119.070 0.079 0.000 3.565 110 H HA -0.168 4.087 4.556 -0.501 0.000 0.114 110 H C 1.070 176.504 175.328 0.177 0.000 0.628 110 H CA 0.522 56.628 56.048 0.095 0.000 0.734 110 H CB -0.357 29.448 29.762 0.073 0.000 0.364 110 H HN 0.787 nan 8.280 nan 0.000 0.602 111 H N 0.488 119.647 119.070 0.148 0.000 4.654 111 H HA -0.205 4.050 4.556 -0.502 0.000 0.080 111 H C 0.553 175.683 175.328 -0.331 0.000 0.624 111 H CA 0.966 56.969 56.048 -0.076 0.000 0.923 111 H CB -1.141 28.577 29.762 -0.074 0.000 0.408 111 H HN 0.422 nan 8.280 nan 0.000 0.810 112 V N 2.208 121.731 119.914 -0.652 0.000 2.378 112 V HA -0.480 3.339 4.120 -0.502 0.000 0.121 112 V C 1.437 177.363 176.094 -0.280 0.000 2.693 112 V CA 2.510 64.494 62.300 -0.527 0.000 2.073 112 V CB -0.595 30.814 31.823 -0.690 0.000 1.123 112 V HN 1.009 nan 8.190 nan 0.000 0.471 113 N N -0.191 118.410 118.700 -0.165 0.000 3.788 113 N HA -0.216 4.222 4.740 -0.502 0.000 0.214 113 N C 0.461 175.913 175.510 -0.097 0.000 0.294 113 N CA 2.546 55.533 53.050 -0.105 0.000 2.466 113 N CB -1.281 37.148 38.487 -0.097 0.000 1.407 113 N HN 2.369 nan 8.380 nan 0.000 0.362 114 G N 0.430 109.150 108.800 -0.133 0.000 1.824 114 G HA2 0.544 4.203 3.960 -0.502 0.000 0.294 114 G HA3 0.544 4.203 3.960 -0.502 0.000 0.294 114 G C -0.769 174.041 174.900 -0.150 0.000 1.796 114 G CA 0.785 45.826 45.100 -0.098 0.000 0.919 114 G HN 1.577 nan 8.290 nan 0.000 0.595 115 S N 1.022 116.593 115.700 -0.216 0.000 2.994 115 S HA -0.180 3.989 4.470 -0.502 0.000 0.848 115 S C 0.544 174.882 174.600 -0.437 0.000 0.929 115 S CA 0.294 58.333 58.200 -0.268 0.000 1.388 115 S CB -0.625 62.527 63.200 -0.079 0.000 1.001 115 S HN 2.370 nan 8.310 nan 0.000 0.347 116 R N 2.285 122.374 120.500 -0.685 0.000 3.209 116 R HA 0.089 4.128 4.340 -0.502 0.000 0.307 116 R C -2.366 173.850 176.300 -0.141 0.000 0.723 116 R CA 0.319 56.199 56.100 -0.368 0.000 1.087 116 R CB -0.958 29.350 30.300 0.013 0.000 0.904 116 R HN 0.653 nan 8.270 nan 0.000 0.383 117 P HA 0.223 nan 4.420 nan 0.000 0.428 117 P C -2.256 175.039 177.300 -0.008 0.000 1.401 117 P CA -0.975 62.097 63.100 -0.048 0.000 1.695 117 P CB 1.481 33.148 31.700 -0.056 0.000 2.006 118 P HA -0.236 nan 4.420 nan 0.000 0.214 118 P C 1.131 178.476 177.300 0.074 0.000 1.172 118 P CA 1.252 64.440 63.100 0.147 0.000 0.925 118 P CB -0.288 31.527 31.700 0.192 0.000 0.793 119 c N -0.713 117.892 118.600 0.009 0.000 8.126 119 c HA -0.048 4.221 4.570 -0.502 0.000 0.276 119 c C 1.169 175.247 174.090 -0.021 0.000 1.222 119 c CA 2.395 58.710 56.329 -0.023 0.000 2.019 119 c CB -1.886 40.595 42.510 -0.047 0.000 1.781 119 c HN 0.505 nan 8.230 nan 0.000 0.289 120 T N -0.248 114.288 114.554 -0.030 0.000 3.107 120 T HA 0.079 4.128 4.350 -0.502 0.000 0.431 120 T C 0.076 174.761 174.700 -0.025 0.000 0.773 120 T CA 0.552 62.635 62.100 -0.029 0.000 2.334 120 T CB -1.698 67.153 68.868 -0.027 0.000 1.592 120 T HN 1.067 nan 8.240 nan 0.000 0.542 121 G N 1.561 110.345 108.800 -0.028 0.000 3.481 121 G HA2 0.518 4.177 3.960 -0.502 0.000 0.180 121 G HA3 0.518 4.177 3.960 -0.502 0.000 0.180 121 G C 0.535 175.415 174.900 -0.033 0.000 1.345 121 G CA 0.227 45.310 45.100 -0.028 0.000 1.104 121 G HN 0.524 nan 8.290 nan 0.000 0.749 122 E N 0.266 120.441 120.200 -0.042 0.000 2.001 122 E HA 0.232 4.281 4.350 -0.502 0.000 0.193 122 E C 1.624 178.197 176.600 -0.045 0.000 0.994 122 E CA 0.829 57.200 56.400 -0.047 0.000 0.815 122 E CB -1.039 28.623 29.700 -0.064 0.000 0.770 122 E HN 1.380 nan 8.360 nan 0.000 0.453 123 G N 2.797 111.566 108.800 -0.051 0.000 2.266 123 G HA2 -0.208 3.451 3.960 -0.502 0.000 0.269 123 G HA3 -0.208 3.451 3.960 -0.502 0.000 0.269 123 G C -0.911 173.971 174.900 -0.029 0.000 0.863 123 G CA 0.811 45.888 45.100 -0.038 0.000 1.268 123 G HN 0.695 nan 8.290 nan 0.000 0.426 124 D N -0.540 119.840 120.400 -0.035 0.000 2.333 124 D HA 0.332 4.671 4.640 -0.502 0.000 0.225 124 D C 0.272 176.556 176.300 -0.026 0.000 1.345 124 D CA -0.169 53.817 54.000 -0.023 0.000 0.971 124 D CB -0.578 40.208 40.800 -0.023 0.000 1.451 124 D HN 0.380 nan 8.370 nan 0.000 0.561 125 T N 1.756 116.307 114.554 -0.005 0.000 2.517 125 T HA 0.102 4.151 4.350 -0.502 0.000 0.229 125 T C -1.896 172.795 174.700 -0.016 0.000 1.039 125 T CA -0.392 61.709 62.100 0.002 0.000 1.186 125 T CB -0.360 68.532 68.868 0.039 0.000 1.016 125 T HN 0.240 nan 8.240 nan 0.000 0.475 126 P HA 0.255 nan 4.420 nan 0.000 0.286 126 P C 0.209 177.497 177.300 -0.021 0.000 1.293 126 P CA -0.935 62.144 63.100 -0.036 0.000 0.770 126 P CB 0.573 32.240 31.700 -0.055 0.000 1.206 127 K N -0.768 119.618 120.400 -0.022 0.000 2.098 127 K HA 0.331 4.350 4.320 -0.502 0.000 0.257 127 K C -0.216 176.373 176.600 -0.018 0.000 0.999 127 K CA -0.663 55.613 56.287 -0.017 0.000 0.924 127 K CB 0.214 32.702 32.500 -0.020 0.000 1.028 127 K HN 0.367 nan 8.250 nan 0.000 0.466 128 c N 1.482 120.074 118.600 -0.013 0.000 2.642 128 c HA 0.184 4.453 4.570 -0.502 0.000 0.420 128 c C -0.357 173.701 174.090 -0.054 0.000 1.349 128 c CA 0.284 56.603 56.329 -0.016 0.000 1.821 128 c CB -1.147 41.363 42.510 0.000 0.000 2.637 128 c HN 0.700 nan 8.230 nan 0.000 0.605 129 S N 5.118 120.761 115.700 -0.095 0.000 2.511 129 S HA 0.225 4.394 4.470 -0.502 0.000 0.233 129 S C -0.567 173.829 174.600 -0.339 0.000 1.104 129 S CA -0.648 57.461 58.200 -0.152 0.000 1.129 129 S CB 0.783 63.931 63.200 -0.088 0.000 1.159 129 S HN 0.807 nan 8.310 nan 0.000 0.451 130 K N 2.450 122.516 120.400 -0.558 0.000 3.245 130 K HA 0.208 4.227 4.320 -0.502 0.000 0.285 130 K C -0.577 175.518 176.600 -0.842 0.000 1.156 130 K CA 0.401 55.869 56.287 -1.364 0.000 1.162 130 K CB -0.824 31.116 32.500 -0.933 0.000 1.365 130 K HN 0.471 nan 8.250 nan 0.000 0.316 131 I N -0.938 119.391 120.570 -0.403 0.000 2.582 131 I HA 0.173 4.042 4.170 -0.502 0.000 0.292 131 I C -0.218 175.963 176.117 0.108 0.000 1.066 131 I CA -0.876 60.390 61.300 -0.057 0.000 1.053 131 I CB 1.595 39.571 38.000 -0.040 0.000 1.241 131 I HN 0.014 nan 8.210 nan 0.000 0.421 132 c N 3.773 122.492 118.600 0.197 0.000 2.632 132 c HA 0.175 4.444 4.570 -0.502 0.000 0.415 132 c C 0.594 174.752 174.090 0.113 0.000 1.332 132 c CA -0.540 55.896 56.329 0.179 0.000 1.874 132 c CB -0.821 41.848 42.510 0.265 0.000 2.596 132 c HN 0.578 nan 8.230 nan 0.000 0.590 133 E N 3.975 124.215 120.200 0.068 0.000 2.383 133 E HA 0.096 4.145 4.350 -0.502 0.000 0.257 133 E C -1.775 174.871 176.600 0.075 0.000 1.079 133 E CA -1.323 55.104 56.400 0.046 0.000 0.934 133 E CB -0.345 29.363 29.700 0.012 0.000 0.978 133 E HN 0.487 nan 8.360 nan 0.000 0.462 134 P HA -0.133 nan 4.420 nan 0.000 0.268 134 P C 0.960 178.333 177.300 0.122 0.000 1.171 134 P CA 1.551 64.707 63.100 0.093 0.000 0.761 134 P CB 0.405 32.141 31.700 0.060 0.000 0.786 135 G N 0.656 109.545 108.800 0.148 0.000 2.254 135 G HA2 -0.261 3.398 3.960 -0.502 0.000 0.225 135 G HA3 -0.261 3.398 3.960 -0.502 0.000 0.225 135 G C -0.259 174.845 174.900 0.339 0.000 1.003 135 G CA -0.166 45.051 45.100 0.195 0.000 0.622 135 G HN 0.600 nan 8.290 nan 0.000 0.507 136 Y N 3.198 123.622 120.300 0.206 0.000 2.327 136 Y HA 0.614 4.861 4.550 -0.504 0.000 0.336 136 Y C 0.257 176.233 175.900 0.127 0.000 1.035 136 Y CA -0.101 58.146 58.100 0.246 0.000 1.165 136 Y CB 1.223 39.774 38.460 0.151 0.000 1.181 136 Y HN 0.183 nan 8.280 nan 0.000 0.494 137 S N 8.134 123.542 115.700 -0.487 0.000 2.509 137 S HA 0.543 4.712 4.470 -0.502 0.000 0.297 137 S C -2.274 171.905 174.600 -0.701 0.000 1.118 137 S CA -1.120 56.837 58.200 -0.404 0.000 1.074 137 S CB 1.684 64.737 63.200 -0.244 0.000 1.038 137 S HN 0.607 nan 8.310 nan 0.000 0.498 138 P HA 0.369 nan 4.420 nan 0.000 0.325 138 P C -0.063 177.278 177.300 0.069 0.000 1.382 138 P CA -0.249 62.804 63.100 -0.078 0.000 0.863 138 P CB -0.346 31.332 31.700 -0.037 0.000 2.140 139 T N -4.134 110.475 114.554 0.092 0.000 2.918 139 T HA 0.228 4.277 4.350 -0.502 0.000 0.283 139 T C 0.891 175.706 174.700 0.191 0.000 1.001 139 T CA -0.342 61.845 62.100 0.144 0.000 1.041 139 T CB 0.144 69.076 68.868 0.107 0.000 1.028 139 T HN 0.270 nan 8.240 nan 0.000 0.511 140 Y N 2.044 122.395 120.300 0.085 0.000 2.014 140 Y HA -0.169 4.082 4.550 -0.498 0.000 0.272 140 Y C 2.319 178.248 175.900 0.049 0.000 1.164 140 Y CA 1.886 60.026 58.100 0.067 0.000 1.114 140 Y CB -0.198 38.291 38.460 0.049 0.000 0.961 140 Y HN 0.610 nan 8.280 nan 0.000 0.489 141 K N 0.496 121.039 120.400 0.238 0.000 2.589 141 K HA -0.082 3.937 4.320 -0.502 0.000 0.192 141 K C 1.599 178.225 176.600 0.043 0.000 1.029 141 K CA 0.650 57.007 56.287 0.116 0.000 1.031 141 K CB -0.100 32.518 32.500 0.198 0.000 0.821 141 K HN 0.534 nan 8.250 nan 0.000 0.502 142 Q N -1.032 118.781 119.800 0.021 0.000 2.280 142 Q HA -0.009 4.030 4.340 -0.502 0.000 0.244 142 Q C 0.382 176.354 176.000 -0.048 0.000 0.847 142 Q CA 0.301 56.108 55.803 0.006 0.000 0.945 142 Q CB 0.520 29.273 28.738 0.026 0.000 1.115 142 Q HN 0.173 nan 8.270 nan 0.000 0.513 143 D N 0.384 120.744 120.400 -0.066 0.000 2.355 143 D HA -0.018 4.321 4.640 -0.502 0.000 0.218 143 D C -0.186 175.907 176.300 -0.345 0.000 1.004 143 D CA 0.227 54.165 54.000 -0.103 0.000 0.880 143 D CB 0.272 41.116 40.800 0.072 0.000 0.911 143 D HN -0.173 nan 8.370 nan 0.000 0.528 144 K N 1.138 121.352 120.400 -0.309 0.000 2.466 144 K HA -0.021 3.998 4.320 -0.502 0.000 0.278 144 K C -0.674 175.711 176.600 -0.357 0.000 1.048 144 K CA 0.461 56.528 56.287 -0.366 0.000 1.088 144 K CB -0.192 32.136 32.500 -0.286 0.000 0.884 144 K HN 0.245 nan 8.250 nan 0.000 0.478 145 H N 4.443 123.435 119.070 -0.130 0.000 2.504 145 H HA 0.182 4.438 4.556 -0.499 0.000 0.322 145 H C -0.439 174.895 175.328 0.010 0.000 1.055 145 H CA -0.483 55.599 56.048 0.056 0.000 1.231 145 H CB 0.596 30.433 29.762 0.126 0.000 1.417 145 H HN 0.430 nan 8.280 nan 0.000 0.472 146 Y N 0.501 120.809 120.300 0.012 0.000 2.519 146 Y HA 0.462 4.709 4.550 -0.506 0.000 0.324 146 Y C 1.139 176.555 175.900 -0.808 0.000 1.214 146 Y CA -0.805 57.104 58.100 -0.319 0.000 1.260 146 Y CB 1.180 39.477 38.460 -0.271 0.000 1.311 146 Y HN 0.657 nan 8.280 nan 0.000 0.505 147 G N -0.764 107.225 108.800 -1.353 0.000 2.417 147 G HA2 0.265 3.924 3.960 -0.502 0.000 0.334 147 G HA3 0.265 3.924 3.960 -0.502 0.000 0.334 147 G C -0.538 173.964 174.900 -0.663 0.000 1.150 147 G CA -0.436 43.509 45.100 -1.924 0.000 0.923 147 G HN 0.823 nan 8.290 nan 0.000 0.485 148 Y N 1.962 121.957 120.300 -0.509 0.000 2.177 148 Y HA 0.112 4.361 4.550 -0.501 0.000 0.291 148 Y C 0.893 176.721 175.900 -0.121 0.000 1.117 148 Y CA 1.064 59.029 58.100 -0.224 0.000 1.114 148 Y CB 0.444 38.828 38.460 -0.128 0.000 1.017 148 Y HN 0.617 nan 8.280 nan 0.000 0.505 149 N N 0.034 118.615 118.700 -0.198 0.000 2.697 149 N HA 0.385 4.823 4.740 -0.502 0.000 0.272 149 N C -1.645 173.907 175.510 0.071 0.000 1.381 149 N CA -0.179 52.781 53.050 -0.151 0.000 0.797 149 N CB 1.736 40.105 38.487 -0.196 0.000 1.523 149 N HN 0.179 nan 8.380 nan 0.000 0.518 150 S N -1.515 114.235 115.700 0.083 0.000 2.556 150 S HA 0.820 4.989 4.470 -0.502 0.000 0.271 150 S C -1.652 172.911 174.600 -0.062 0.000 1.135 150 S CA -0.798 57.374 58.200 -0.045 0.000 0.858 150 S CB 0.984 64.313 63.200 0.214 0.000 1.114 150 S HN 0.880 nan 8.310 nan 0.000 0.468 151 Y N -1.704 118.560 120.300 -0.060 0.000 2.677 151 Y HA 0.792 5.034 4.550 -0.512 0.000 0.334 151 Y C -0.362 175.465 175.900 -0.123 0.000 1.196 151 Y CA -1.135 56.924 58.100 -0.068 0.000 1.059 151 Y CB 0.698 39.126 38.460 -0.054 0.000 1.315 151 Y HN 0.714 nan 8.280 nan 0.000 0.455 152 S N 0.549 116.324 115.700 0.124 0.000 2.610 152 S HA 0.726 4.895 4.470 -0.502 0.000 0.273 152 S C -0.532 174.151 174.600 0.138 0.000 1.274 152 S CA -0.443 57.787 58.200 0.050 0.000 1.023 152 S CB 0.669 63.886 63.200 0.028 0.000 0.962 152 S HN 0.590 nan 8.310 nan 0.000 0.523 153 V N 2.790 122.737 119.914 0.055 0.000 2.973 153 V HA 0.461 4.280 4.120 -0.502 0.000 0.314 153 V C 0.475 176.578 176.094 0.016 0.000 1.066 153 V CA -0.735 61.596 62.300 0.052 0.000 1.021 153 V CB 1.757 33.588 31.823 0.013 0.000 1.076 153 V HN 0.887 nan 8.190 nan 0.000 0.462 154 S N 1.453 117.158 115.700 0.008 0.000 2.610 154 S HA 0.198 4.367 4.470 -0.502 0.000 0.273 154 S C 0.446 175.051 174.600 0.009 0.000 1.274 154 S CA -0.426 57.779 58.200 0.007 0.000 1.023 154 S CB 0.426 63.628 63.200 0.003 0.000 0.962 154 S HN 0.751 nan 8.310 nan 0.000 0.523 155 N N 2.531 121.242 118.700 0.018 0.000 2.543 155 N HA 0.063 4.502 4.740 -0.502 0.000 0.289 155 N C -0.986 174.548 175.510 0.041 0.000 1.223 155 N CA 0.336 53.406 53.050 0.033 0.000 1.080 155 N CB -0.356 38.156 38.487 0.041 0.000 1.450 155 N HN 0.455 nan 8.380 nan 0.000 0.501 156 S N 1.378 117.106 115.700 0.047 0.000 2.535 156 S HA 0.147 4.316 4.470 -0.502 0.000 0.272 156 S C 0.702 175.356 174.600 0.090 0.000 1.149 156 S CA -0.701 57.530 58.200 0.051 0.000 0.888 156 S CB 1.295 64.507 63.200 0.021 0.000 1.110 156 S HN 0.516 nan 8.310 nan 0.000 0.463 157 E N 2.695 122.961 120.200 0.110 0.000 2.072 157 E HA -0.135 3.913 4.350 -0.502 0.000 0.191 157 E C 1.775 178.443 176.600 0.113 0.000 0.985 157 E CA 1.354 57.870 56.400 0.195 0.000 0.801 157 E CB -0.034 29.702 29.700 0.060 0.000 0.750 157 E HN 0.690 nan 8.360 nan 0.000 0.452 158 K N 0.298 120.690 120.400 -0.014 0.000 2.025 158 K HA -0.152 3.867 4.320 -0.502 0.000 0.207 158 K C 1.463 178.025 176.600 -0.063 0.000 1.049 158 K CA 1.575 57.808 56.287 -0.091 0.000 0.933 158 K CB -0.343 32.099 32.500 -0.097 0.000 0.714 158 K HN -0.033 nan 8.250 nan 0.000 0.438 159 D N 1.747 122.133 120.400 -0.023 0.000 2.133 159 D HA -0.133 4.206 4.640 -0.502 0.000 0.195 159 D C 2.102 178.400 176.300 -0.004 0.000 0.997 159 D CA 1.378 55.369 54.000 -0.016 0.000 0.840 159 D CB -0.310 40.485 40.800 -0.009 0.000 0.947 159 D HN 0.311 nan 8.370 nan 0.000 0.452 160 I N 0.032 120.606 120.570 0.007 0.000 2.179 160 I HA -0.267 3.602 4.170 -0.502 0.000 0.242 160 I C 2.388 178.532 176.117 0.044 0.000 1.088 160 I CA 0.964 62.248 61.300 -0.027 0.000 1.357 160 I CB -0.335 37.528 38.000 -0.228 0.000 1.051 160 I HN -0.022 nan 8.210 nan 0.000 0.409 161 M N 0.657 120.254 119.600 -0.006 0.000 2.108 161 M HA -0.189 3.990 4.480 -0.502 0.000 0.261 161 M C 2.534 178.748 176.300 -0.143 0.000 1.066 161 M CA 2.090 57.134 55.300 -0.427 0.000 1.107 161 M CB -0.536 31.381 32.600 -1.137 0.000 1.356 161 M HN 0.329 nan 8.290 nan 0.000 0.406 162 A N -0.329 122.441 122.820 -0.084 0.000 1.969 162 A HA -0.162 3.857 4.320 -0.502 0.000 0.218 162 A C 1.959 179.610 177.584 0.111 0.000 1.169 162 A CA 1.820 53.864 52.037 0.011 0.000 0.635 162 A CB -0.533 18.451 19.000 -0.026 0.000 0.810 162 A HN 0.421 nan 8.150 nan 0.000 0.445 163 E N 0.398 120.661 120.200 0.106 0.000 2.106 163 E HA -0.106 3.943 4.350 -0.502 0.000 0.192 163 E C 1.682 178.412 176.600 0.217 0.000 0.984 163 E CA 1.324 57.815 56.400 0.151 0.000 0.806 163 E CB -0.330 29.444 29.700 0.123 0.000 0.750 163 E HN 0.668 nan 8.360 nan 0.000 0.458 164 I N -0.560 120.176 120.570 0.277 0.000 2.233 164 I HA -0.215 3.654 4.170 -0.502 0.000 0.243 164 I C 2.082 178.434 176.117 0.391 0.000 1.093 164 I CA 1.176 62.716 61.300 0.400 0.000 1.380 164 I CB -0.419 37.944 38.000 0.605 0.000 1.067 164 I HN 0.157 nan 8.210 nan 0.000 0.413 165 Y N 1.926 122.301 120.300 0.125 0.000 2.242 165 Y HA -0.173 4.095 4.550 -0.469 0.000 0.291 165 Y C 2.449 178.416 175.900 0.112 0.000 1.137 165 Y CA 1.540 59.531 58.100 -0.182 0.000 1.181 165 Y CB 0.126 38.486 38.460 -0.166 0.000 0.989 165 Y HN -0.086 nan 8.280 nan 0.000 0.527 166 K N 0.011 120.607 120.400 0.326 0.000 2.243 166 K HA 0.020 4.039 4.320 -0.502 0.000 0.201 166 K C 0.607 177.319 176.600 0.186 0.000 1.051 166 K CA 1.387 57.826 56.287 0.253 0.000 0.970 166 K CB -0.118 32.512 32.500 0.217 0.000 0.755 166 K HN 0.527 nan 8.250 nan 0.000 0.465 167 N N -1.282 117.529 118.700 0.185 0.000 2.067 167 N HA 0.120 4.559 4.740 -0.502 0.000 0.227 167 N C -0.156 175.359 175.510 0.009 0.000 1.348 167 N CA 0.250 53.367 53.050 0.111 0.000 0.879 167 N CB 1.924 40.579 38.487 0.279 0.000 1.109 167 N HN 0.138 nan 8.380 nan 0.000 0.501 168 G N 1.221 110.075 108.800 0.091 0.000 2.541 168 G HA2 -0.123 3.536 3.960 -0.502 0.000 0.686 168 G HA3 -0.123 3.536 3.960 -0.502 0.000 0.686 168 G C -2.977 172.047 174.900 0.207 0.000 1.286 168 G CA -1.286 43.842 45.100 0.047 0.000 0.894 168 G HN -0.182 nan 8.290 nan 0.000 0.575 169 P HA 0.313 nan 4.420 nan 0.000 0.269 169 P C 0.588 177.987 177.300 0.165 0.000 1.200 169 P CA 0.821 64.048 63.100 0.212 0.000 0.779 169 P CB 0.677 32.479 31.700 0.171 0.000 0.841 170 V N -1.530 118.461 119.914 0.128 0.000 3.156 170 V HA 0.613 4.432 4.120 -0.502 0.000 0.310 170 V C -0.722 175.426 176.094 0.090 0.000 1.234 170 V CA -0.903 61.439 62.300 0.070 0.000 1.065 170 V CB 1.988 33.790 31.823 -0.035 0.000 1.088 170 V HN 0.451 nan 8.190 nan 0.000 0.451 171 E N -0.357 119.888 120.200 0.075 0.000 2.191 171 E HA 0.738 4.787 4.350 -0.502 0.000 0.274 171 E C -0.301 176.304 176.600 0.008 0.000 0.948 171 E CA -0.120 56.350 56.400 0.117 0.000 0.802 171 E CB 1.833 31.746 29.700 0.356 0.000 1.137 171 E HN 1.275 nan 8.360 nan 0.000 0.397 172 G N 1.010 109.820 108.800 0.017 0.000 2.727 172 G HA2 0.742 4.401 3.960 -0.502 0.000 0.289 172 G HA3 0.742 4.401 3.960 -0.502 0.000 0.289 172 G C -1.691 173.245 174.900 0.061 0.000 1.418 172 G CA -0.295 44.807 45.100 0.003 0.000 0.818 172 G HN 0.629 nan 8.290 nan 0.000 0.486 173 A N -0.800 122.075 122.820 0.092 0.000 2.539 173 A HA 0.939 4.958 4.320 -0.502 0.000 0.296 173 A C -1.111 176.611 177.584 0.231 0.000 1.073 173 A CA -0.628 51.486 52.037 0.128 0.000 0.700 173 A CB 1.472 20.508 19.000 0.060 0.000 1.296 173 A HN 2.012 nan 8.150 nan 0.000 0.405 174 F N -0.640 119.281 119.950 -0.048 0.000 2.754 174 F HA 0.833 5.059 4.527 -0.502 0.000 0.320 174 F C -0.438 175.315 175.800 -0.078 0.000 1.156 174 F CA -1.136 56.839 58.000 -0.042 0.000 0.950 174 F CB 1.116 40.106 39.000 -0.017 0.000 1.388 174 F HN 0.303 nan 8.300 nan 0.000 0.485 175 S N 1.679 117.300 115.700 -0.131 0.000 2.422 175 S HA 0.540 4.709 4.470 -0.502 0.000 0.298 175 S C -0.480 173.872 174.600 -0.413 0.000 1.118 175 S CA -0.615 57.411 58.200 -0.291 0.000 1.083 175 S CB 0.902 64.030 63.200 -0.120 0.000 0.971 175 S HN 0.871 nan 8.310 nan 0.000 0.478 176 V N 4.788 124.340 119.914 -0.604 0.000 2.644 176 V HA 0.640 4.459 4.120 -0.502 0.000 0.295 176 V C -1.516 174.349 176.094 -0.382 0.000 1.053 176 V CA -0.203 61.814 62.300 -0.471 0.000 0.987 176 V CB 0.837 32.343 31.823 -0.528 0.000 1.006 176 V HN 0.789 nan 8.190 nan 0.000 0.472 177 Y N 3.271 123.564 120.300 -0.012 0.000 2.406 177 Y HA 0.357 4.606 4.550 -0.502 0.000 0.340 177 Y C 1.494 177.519 175.900 0.209 0.000 0.975 177 Y CA 0.076 58.215 58.100 0.065 0.000 1.056 177 Y CB 2.618 41.100 38.460 0.038 0.000 1.210 177 Y HN 0.929 nan 8.280 nan 0.000 0.448 178 S N -0.242 115.647 115.700 0.316 0.000 2.409 178 S HA -0.342 3.827 4.470 -0.502 0.000 0.237 178 S C 1.304 176.105 174.600 0.335 0.000 1.060 178 S CA 2.188 60.547 58.200 0.266 0.000 1.052 178 S CB -0.448 62.865 63.200 0.189 0.000 0.871 178 S HN 0.893 nan 8.310 nan 0.000 0.465 179 D N 0.472 121.124 120.400 0.421 0.000 2.351 179 D HA -0.106 4.233 4.640 -0.502 0.000 0.216 179 D C 1.281 177.889 176.300 0.512 0.000 0.968 179 D CA 0.506 54.764 54.000 0.430 0.000 0.899 179 D CB -0.752 40.311 40.800 0.438 0.000 0.907 179 D HN 0.586 nan 8.370 nan 0.000 0.514 180 F N 0.754 120.907 119.950 0.337 0.000 2.416 180 F HA 0.213 4.438 4.527 -0.503 0.000 0.296 180 F C 1.661 177.651 175.800 0.316 0.000 1.099 180 F CA 0.350 58.419 58.000 0.115 0.000 1.427 180 F CB 0.083 39.028 39.000 -0.092 0.000 1.079 180 F HN -0.115 nan 8.300 nan 0.000 0.536 181 L N 0.011 121.452 121.223 0.363 0.000 2.478 181 L HA -0.108 3.931 4.340 -0.502 0.000 0.223 181 L C 2.015 179.069 176.870 0.307 0.000 1.140 181 L CA 0.167 55.254 54.840 0.411 0.000 0.842 181 L CB -0.501 41.714 42.059 0.261 0.000 0.953 181 L HN 0.215 nan 8.230 nan 0.000 0.452 182 L N -0.843 120.486 121.223 0.177 0.000 2.492 182 L HA -0.022 4.017 4.340 -0.502 0.000 0.223 182 L C 0.784 177.622 176.870 -0.053 0.000 1.132 182 L CA 0.295 55.182 54.840 0.078 0.000 0.850 182 L CB -0.373 41.753 42.059 0.111 0.000 0.966 182 L HN 0.215 nan 8.230 nan 0.000 0.454 183 Y N 1.528 121.676 120.300 -0.253 0.000 2.811 183 Y HA -0.179 4.070 4.550 -0.501 0.000 0.334 183 Y C 1.212 176.749 175.900 -0.604 0.000 1.247 183 Y CA 1.063 58.904 58.100 -0.432 0.000 1.526 183 Y CB 0.490 38.543 38.460 -0.678 0.000 1.284 183 Y HN -0.067 nan 8.280 nan 0.000 0.586 184 K N 2.321 121.983 120.400 -1.230 0.000 2.625 184 K HA 0.218 4.237 4.320 -0.502 0.000 0.202 184 K C -0.256 175.750 176.600 -0.991 0.000 1.412 184 K CA 0.780 56.526 56.287 -0.901 0.000 0.989 184 K CB 0.010 32.219 32.500 -0.484 0.000 1.682 184 K HN 0.594 nan 8.250 nan 0.000 0.496 185 S N -0.733 114.394 115.700 -0.954 0.000 2.740 185 S HA 0.761 4.930 4.470 -0.502 0.000 0.300 185 S C 0.440 174.855 174.600 -0.309 0.000 1.147 185 S CA -0.334 57.578 58.200 -0.480 0.000 0.871 185 S CB 1.972 65.022 63.200 -0.251 0.000 1.173 185 S HN 0.538 nan 8.310 nan 0.000 0.510 186 G N -0.413 108.352 108.800 -0.057 0.000 2.645 186 G HA2 -0.123 3.536 3.960 -0.502 0.000 0.246 186 G HA3 -0.123 3.536 3.960 -0.502 0.000 0.246 186 G C -0.713 174.303 174.900 0.194 0.000 1.322 186 G CA -0.352 44.773 45.100 0.042 0.000 0.898 186 G HN 1.596 nan 8.290 nan 0.000 0.573 187 V N 0.964 120.981 119.914 0.173 0.000 2.364 187 V HA 0.456 4.275 4.120 -0.502 0.000 0.272 187 V C 0.402 176.707 176.094 0.353 0.000 1.036 187 V CA -0.349 62.096 62.300 0.242 0.000 0.880 187 V CB 0.859 32.789 31.823 0.178 0.000 0.991 187 V HN 0.865 nan 8.190 nan 0.000 0.460 188 Y N 4.677 125.211 120.300 0.390 0.000 2.578 188 Y HA 0.334 4.582 4.550 -0.502 0.000 0.339 188 Y C 0.242 176.344 175.900 0.338 0.000 1.231 188 Y CA 0.249 58.588 58.100 0.398 0.000 1.461 188 Y CB 0.518 39.192 38.460 0.356 0.000 1.323 188 Y HN 0.745 nan 8.280 nan 0.000 0.590 189 Q N 5.431 124.843 119.800 -0.648 0.000 2.313 189 Q HA 0.148 4.187 4.340 -0.502 0.000 0.255 189 Q C -1.757 173.979 176.000 -0.440 0.000 0.944 189 Q CA -0.753 54.791 55.803 -0.431 0.000 0.881 189 Q CB 0.609 29.183 28.738 -0.273 0.000 1.375 189 Q HN 0.932 nan 8.270 nan 0.000 0.422 190 H N 4.270 123.287 119.070 -0.089 0.000 2.929 190 H HA 0.190 4.444 4.556 -0.502 0.000 0.317 190 H C -0.552 174.777 175.328 0.001 0.000 1.031 190 H CA 0.574 56.596 56.048 -0.043 0.000 1.466 190 H CB 1.038 30.792 29.762 -0.013 0.000 1.482 190 H HN 0.558 nan 8.280 nan 0.000 0.561 191 V N 3.768 123.406 119.914 -0.459 0.000 3.250 191 V HA 0.008 3.827 4.120 -0.502 0.000 0.240 191 V C 1.103 176.973 176.094 -0.374 0.000 1.275 191 V CA 1.154 63.207 62.300 -0.411 0.000 1.206 191 V CB 0.654 32.401 31.823 -0.128 0.000 0.976 191 V HN 0.932 nan 8.190 nan 0.000 0.467 192 T N -2.584 111.902 114.554 -0.113 0.000 2.227 192 T HA 0.607 4.656 4.350 -0.502 0.000 0.178 192 T C 0.798 175.645 174.700 0.244 0.000 0.695 192 T CA 0.098 62.234 62.100 0.060 0.000 1.318 192 T CB 0.360 69.278 68.868 0.083 0.000 2.485 192 T HN 1.336 nan 8.240 nan 0.000 0.424 193 G N 1.502 110.458 108.800 0.260 0.000 2.870 193 G HA2 -0.076 3.583 3.960 -0.502 0.000 0.685 193 G HA3 -0.076 3.583 3.960 -0.502 0.000 0.685 193 G C -0.354 174.789 174.900 0.405 0.000 1.556 193 G CA 0.030 45.338 45.100 0.346 0.000 1.042 193 G HN 1.007 nan 8.290 nan 0.000 0.592 194 E N 1.182 121.543 120.200 0.269 0.000 2.373 194 E HA 0.333 4.382 4.350 -0.502 0.000 0.267 194 E C 0.939 177.593 176.600 0.090 0.000 1.032 194 E CA -0.512 55.995 56.400 0.177 0.000 0.889 194 E CB 0.454 30.207 29.700 0.088 0.000 0.984 194 E HN 0.754 nan 8.360 nan 0.000 0.425 195 M N 6.265 125.818 119.600 -0.078 0.000 2.429 195 M HA 0.041 4.220 4.480 -0.502 0.000 0.334 195 M C -0.009 176.118 176.300 -0.289 0.000 1.560 195 M CA -0.009 55.007 55.300 -0.473 0.000 1.291 195 M CB 0.484 32.883 32.600 -0.335 0.000 1.754 195 M HN 0.702 nan 8.290 nan 0.000 0.456 196 M N 3.149 122.573 119.600 -0.294 0.000 2.098 196 M HA 0.367 4.546 4.480 -0.502 0.000 0.262 196 M C 1.090 177.268 176.300 -0.202 0.000 1.072 196 M CA 1.173 56.362 55.300 -0.186 0.000 1.133 196 M CB -1.547 30.968 32.600 -0.141 0.000 1.344 196 M HN 0.814 nan 8.290 nan 0.000 0.414 197 G N -2.068 106.575 108.800 -0.262 0.000 2.317 197 G HA2 0.426 4.085 3.960 -0.502 0.000 0.293 197 G HA3 0.426 4.085 3.960 -0.502 0.000 0.293 197 G C -0.996 173.748 174.900 -0.260 0.000 1.287 197 G CA -0.519 44.445 45.100 -0.227 0.000 0.850 197 G HN 0.432 nan 8.290 nan 0.000 0.515 198 G N -0.565 108.116 108.800 -0.200 0.000 2.320 198 G HA2 0.528 4.187 3.960 -0.502 0.000 0.300 198 G HA3 0.528 4.187 3.960 -0.502 0.000 0.300 198 G C -0.600 174.225 174.900 -0.125 0.000 1.126 198 G CA -0.047 44.937 45.100 -0.194 0.000 0.896 198 G HN 0.754 nan 8.290 nan 0.000 0.436 199 H N 1.362 120.214 119.070 -0.364 0.000 2.616 199 H HA 0.780 5.036 4.556 -0.500 0.000 0.353 199 H C -0.427 174.801 175.328 -0.168 0.000 1.170 199 H CA -0.409 55.472 56.048 -0.279 0.000 1.212 199 H CB 1.970 31.477 29.762 -0.424 0.000 1.653 199 H HN 0.659 nan 8.280 nan 0.000 0.537 200 A N 3.300 125.950 122.820 -0.284 0.000 2.386 200 A HA 0.690 4.709 4.320 -0.502 0.000 0.311 200 A C -1.218 176.136 177.584 -0.384 0.000 1.068 200 A CA -0.336 51.585 52.037 -0.194 0.000 0.743 200 A CB 0.531 19.562 19.000 0.052 0.000 1.258 200 A HN 0.647 nan 8.150 nan 0.000 0.429 201 I N -1.590 118.880 120.570 -0.167 0.000 3.458 201 I HA 0.728 4.597 4.170 -0.502 0.000 0.316 201 I C -0.447 175.642 176.117 -0.048 0.000 1.202 201 I CA -1.143 60.066 61.300 -0.151 0.000 0.929 201 I CB 1.515 39.478 38.000 -0.062 0.000 1.340 201 I HN 0.615 nan 8.210 nan 0.000 0.481 202 R N 1.424 121.895 120.500 -0.049 0.000 2.388 202 R HA 0.744 4.783 4.340 -0.502 0.000 0.314 202 R C -1.591 174.714 176.300 0.008 0.000 0.959 202 R CA -0.530 55.570 56.100 0.001 0.000 0.851 202 R CB 0.865 31.173 30.300 0.014 0.000 1.168 202 R HN 0.750 nan 8.270 nan 0.000 0.472 203 I N 6.820 127.398 120.570 0.014 0.000 2.365 203 I HA 0.191 4.060 4.170 -0.502 0.000 0.291 203 I C 0.655 176.865 176.117 0.156 0.000 1.004 203 I CA -0.526 60.799 61.300 0.041 0.000 1.311 203 I CB 1.343 39.289 38.000 -0.089 0.000 1.401 203 I HN 0.632 nan 8.210 nan 0.000 0.491 204 L N 3.494 124.858 121.223 0.235 0.000 3.393 204 L HA 0.848 4.887 4.340 -0.502 0.000 0.319 204 L C 0.031 177.105 176.870 0.340 0.000 1.309 204 L CA -0.354 54.661 54.840 0.291 0.000 0.962 204 L CB 0.434 42.624 42.059 0.218 0.000 1.391 204 L HN 0.802 nan 8.230 nan 0.000 0.607 205 G N -0.089 109.022 108.800 0.519 0.000 2.320 205 G HA2 0.282 3.941 3.960 -0.502 0.000 0.274 205 G HA3 0.282 3.941 3.960 -0.502 0.000 0.274 205 G C -2.266 173.043 174.900 0.680 0.000 1.324 205 G CA -0.155 45.260 45.100 0.524 0.000 0.957 205 G HN 0.717 nan 8.290 nan 0.000 0.481 206 W N -1.896 119.548 121.300 0.240 0.000 2.937 206 W HA 0.864 5.218 4.660 -0.511 0.000 0.360 206 W C 0.229 176.550 176.519 -0.329 0.000 1.215 206 W CA -0.297 56.994 57.345 -0.091 0.000 1.183 206 W CB 0.661 30.004 29.460 -0.196 0.000 1.458 206 W HN 2.252 nan 8.180 nan 0.000 0.574 207 G N -0.575 107.865 108.800 -0.600 0.000 2.367 207 G HA2 0.489 4.148 3.960 -0.502 0.000 0.272 207 G HA3 0.489 4.148 3.960 -0.502 0.000 0.272 207 G C -2.391 171.935 174.900 -0.957 0.000 1.271 207 G CA -0.196 44.549 45.100 -0.593 0.000 0.893 207 G HN 1.261 nan 8.290 nan 0.000 0.485 208 V N 0.442 120.187 119.914 -0.282 0.000 2.760 208 V HA 0.665 4.484 4.120 -0.502 0.000 0.309 208 V C -0.780 175.534 176.094 0.367 0.000 1.077 208 V CA -0.675 61.664 62.300 0.064 0.000 0.910 208 V CB 1.872 33.693 31.823 -0.002 0.000 1.008 208 V HN 0.738 nan 8.190 nan 0.000 0.424 209 E N 3.050 123.471 120.200 0.368 0.000 2.199 209 E HA 0.387 4.436 4.350 -0.502 0.000 0.265 209 E C 0.367 177.030 176.600 0.106 0.000 0.882 209 E CA -0.239 56.271 56.400 0.184 0.000 0.759 209 E CB 2.047 31.802 29.700 0.091 0.000 1.148 209 E HN 0.837 nan 8.360 nan 0.000 0.412 210 N N 2.331 121.070 118.700 0.064 0.000 1.691 210 N HA -0.358 4.081 4.740 -0.502 0.000 0.146 210 N C 0.966 176.500 175.510 0.040 0.000 0.436 210 N CA 1.980 55.055 53.050 0.040 0.000 1.237 210 N CB -0.997 37.506 38.487 0.027 0.000 1.356 210 N HN 0.580 nan 8.380 nan 0.000 0.422 211 G N -1.108 107.713 108.800 0.034 0.000 3.062 211 G HA2 0.255 3.914 3.960 -0.502 0.000 0.228 211 G HA3 0.255 3.914 3.960 -0.502 0.000 0.228 211 G C -0.327 174.586 174.900 0.022 0.000 1.094 211 G CA 0.527 45.639 45.100 0.020 0.000 0.782 211 G HN 0.508 nan 8.290 nan 0.000 0.541 212 T N 3.821 118.408 114.554 0.054 0.000 2.780 212 T HA 0.449 4.497 4.350 -0.502 0.000 0.294 212 T C -2.699 172.050 174.700 0.081 0.000 0.949 212 T CA -1.119 61.017 62.100 0.060 0.000 1.074 212 T CB 2.095 71.013 68.868 0.084 0.000 0.910 212 T HN -0.013 nan 8.240 nan 0.000 0.501 213 P HA 0.345 nan 4.420 nan 0.000 0.292 213 P C -1.318 175.907 177.300 -0.126 0.000 1.287 213 P CA -0.583 62.433 63.100 -0.140 0.000 0.800 213 P CB 0.374 31.953 31.700 -0.200 0.000 0.945 214 Y N -0.004 120.217 120.300 -0.133 0.000 2.633 214 Y HA 0.768 5.017 4.550 -0.503 0.000 0.339 214 Y C -1.245 174.549 175.900 -0.175 0.000 1.045 214 Y CA -1.684 56.357 58.100 -0.098 0.000 1.098 214 Y CB 0.963 39.455 38.460 0.053 0.000 1.296 214 Y HN 0.252 nan 8.280 nan 0.000 0.494 215 W N 2.240 123.764 121.300 0.374 0.000 2.478 215 W HA 0.549 4.905 4.660 -0.506 0.000 0.318 215 W C -1.027 175.663 176.519 0.285 0.000 1.062 215 W CA -0.916 56.602 57.345 0.288 0.000 1.210 215 W CB 1.768 31.322 29.460 0.157 0.000 1.325 215 W HN 0.456 nan 8.180 nan 0.000 0.496 216 L N 5.329 126.872 121.223 0.533 0.000 2.433 216 L HA 0.390 4.429 4.340 -0.502 0.000 0.275 216 L C -0.454 176.481 176.870 0.109 0.000 1.128 216 L CA 0.192 55.194 54.840 0.269 0.000 0.875 216 L CB -0.072 42.115 42.059 0.214 0.000 1.171 216 L HN 0.214 nan 8.230 nan 0.000 0.463 217 V N 4.543 124.371 119.914 -0.144 0.000 2.709 217 V HA 0.746 4.565 4.120 -0.502 0.000 0.308 217 V C 0.023 176.034 176.094 -0.137 0.000 1.062 217 V CA -0.748 61.364 62.300 -0.314 0.000 0.901 217 V CB 1.515 32.817 31.823 -0.868 0.000 1.003 217 V HN 0.897 nan 8.190 nan 0.000 0.425 218 A N 3.120 125.915 122.820 -0.041 0.000 2.252 218 A HA 0.596 4.615 4.320 -0.502 0.000 0.309 218 A C 0.010 177.460 177.584 -0.223 0.000 1.285 218 A CA -0.316 51.583 52.037 -0.230 0.000 0.900 218 A CB 0.114 18.972 19.000 -0.237 0.000 1.157 218 A HN 0.759 nan 8.150 nan 0.000 0.536 219 N N 0.992 119.560 118.700 -0.220 0.000 2.445 219 N HA 0.201 4.640 4.740 -0.502 0.000 0.264 219 N C 0.938 176.190 175.510 -0.430 0.000 1.227 219 N CA 0.445 53.263 53.050 -0.386 0.000 0.963 219 N CB 1.234 39.253 38.487 -0.780 0.000 1.188 219 N HN 0.574 nan 8.380 nan 0.000 0.491 220 S N 0.181 115.589 115.700 -0.487 0.000 2.574 220 S HA 0.200 4.369 4.470 -0.502 0.000 0.242 220 S C -0.081 174.423 174.600 -0.159 0.000 0.982 220 S CA -0.601 57.410 58.200 -0.315 0.000 0.977 220 S CB -0.365 62.651 63.200 -0.308 0.000 0.814 220 S HN 0.551 nan 8.310 nan 0.000 0.464 221 W N 2.368 123.511 121.300 -0.260 0.000 3.015 221 W HA 0.528 4.889 4.660 -0.498 0.000 0.429 221 W C 0.691 177.132 176.519 -0.130 0.000 0.976 221 W CA -1.590 55.603 57.345 -0.252 0.000 2.086 221 W CB -1.608 27.640 29.460 -0.354 0.000 1.125 221 W HN 0.338 nan 8.180 nan 0.000 0.721 222 N N -0.130 118.608 118.700 0.063 0.000 6.664 222 N HA -0.209 4.230 4.740 -0.502 0.000 0.415 222 N C 0.927 176.517 175.510 0.133 0.000 0.996 222 N CA 1.770 54.864 53.050 0.073 0.000 1.673 222 N CB -0.740 37.793 38.487 0.076 0.000 0.773 222 N HN 0.068 nan 8.380 nan 0.000 0.409 223 T N -2.766 111.865 114.554 0.129 0.000 3.107 223 T HA 0.062 4.111 4.350 -0.502 0.000 0.249 223 T C 1.144 175.950 174.700 0.177 0.000 1.096 223 T CA 1.159 63.351 62.100 0.152 0.000 1.012 223 T CB 0.152 69.095 68.868 0.125 0.000 0.977 223 T HN 0.488 nan 8.240 nan 0.000 0.527 224 D N 0.517 121.031 120.400 0.189 0.000 2.149 224 D HA -0.064 4.275 4.640 -0.502 0.000 0.206 224 D C 0.403 176.822 176.300 0.199 0.000 0.967 224 D CA -0.040 54.057 54.000 0.162 0.000 0.848 224 D CB -0.209 40.674 40.800 0.138 0.000 0.998 224 D HN 0.547 nan 8.370 nan 0.000 0.474 225 W N 2.286 123.654 121.300 0.115 0.000 2.435 225 W HA 0.236 4.594 4.660 -0.504 0.000 0.337 225 W C 1.270 177.883 176.519 0.156 0.000 1.300 225 W CA 2.249 59.685 57.345 0.151 0.000 1.298 225 W CB 0.041 29.654 29.460 0.256 0.000 1.217 225 W HN 0.440 nan 8.180 nan 0.000 0.565 226 G N 4.272 112.687 108.800 -0.641 0.000 2.561 226 G HA2 -0.360 3.299 3.960 -0.502 0.000 0.289 226 G HA3 -0.360 3.299 3.960 -0.502 0.000 0.289 226 G C -0.119 174.695 174.900 -0.143 0.000 1.169 226 G CA 0.592 45.279 45.100 -0.688 0.000 0.980 226 G HN 0.672 nan 8.290 nan 0.000 0.550 227 D N 2.865 123.328 120.400 0.106 0.000 2.590 227 D HA 0.369 4.708 4.640 -0.502 0.000 0.280 227 D C 0.759 177.231 176.300 0.286 0.000 1.197 227 D CA 0.197 54.296 54.000 0.166 0.000 0.967 227 D CB -1.417 39.515 40.800 0.219 0.000 0.987 227 D HN 0.576 nan 8.370 nan 0.000 0.508 228 N N 0.794 119.626 118.700 0.220 0.000 2.725 228 N HA -0.276 4.163 4.740 -0.502 0.000 0.249 228 N C 0.993 176.688 175.510 0.308 0.000 1.103 228 N CA 0.256 53.453 53.050 0.246 0.000 0.707 228 N CB -0.953 37.668 38.487 0.223 0.000 1.043 228 N HN 0.560 nan 8.380 nan 0.000 0.553 229 G N -1.417 107.559 108.800 0.293 0.000 2.376 229 G HA2 -0.264 3.395 3.960 -0.502 0.000 0.208 229 G HA3 -0.264 3.395 3.960 -0.502 0.000 0.208 229 G C 0.017 174.995 174.900 0.131 0.000 1.032 229 G CA 0.057 45.233 45.100 0.127 0.000 0.641 229 G HN 0.268 nan 8.290 nan 0.000 0.503 230 F N 1.378 121.513 119.950 0.308 0.000 2.408 230 F HA 0.838 5.061 4.527 -0.506 0.000 0.325 230 F C 0.497 176.546 175.800 0.414 0.000 1.082 230 F CA -0.895 57.270 58.000 0.275 0.000 1.032 230 F CB 0.974 40.030 39.000 0.093 0.000 1.259 230 F HN 0.335 nan 8.300 nan 0.000 0.503 231 F N -1.450 118.710 119.950 0.350 0.000 2.726 231 F HA 0.812 5.041 4.527 -0.497 0.000 0.324 231 F C -1.815 174.008 175.800 0.038 0.000 1.140 231 F CA -1.538 56.472 58.000 0.017 0.000 0.964 231 F CB 1.669 40.368 39.000 -0.501 0.000 1.399 231 F HN 0.251 nan 8.300 nan 0.000 0.491 232 K N 1.964 122.454 120.400 0.150 0.000 2.443 232 K HA 0.666 4.685 4.320 -0.502 0.000 0.252 232 K C -1.667 175.201 176.600 0.447 0.000 0.933 232 K CA -0.685 55.679 56.287 0.129 0.000 0.792 232 K CB 2.959 35.383 32.500 -0.125 0.000 1.185 232 K HN 0.807 nan 8.250 nan 0.000 0.425 233 I N 2.508 123.366 120.570 0.480 0.000 2.785 233 I HA 0.297 4.166 4.170 -0.502 0.000 0.302 233 I C -0.957 175.428 176.117 0.447 0.000 1.069 233 I CA -1.496 60.159 61.300 0.591 0.000 1.045 233 I CB 1.602 40.006 38.000 0.673 0.000 1.236 233 I HN 0.557 nan 8.210 nan 0.000 0.429 234 L N 6.529 127.969 121.223 0.363 0.000 2.601 234 L HA 0.125 4.164 4.340 -0.502 0.000 0.277 234 L C -0.060 176.952 176.870 0.236 0.000 1.219 234 L CA 0.860 55.810 54.840 0.183 0.000 0.915 234 L CB -0.022 41.981 42.059 -0.094 0.000 1.160 234 L HN 0.649 nan 8.230 nan 0.000 0.494 235 R N 4.222 124.747 120.500 0.043 0.000 2.445 235 R HA 0.678 4.716 4.340 -0.502 0.000 0.308 235 R C 0.285 176.524 176.300 -0.102 0.000 0.961 235 R CA 0.220 56.225 56.100 -0.158 0.000 0.862 235 R CB 1.196 30.901 30.300 -0.991 0.000 1.144 235 R HN 0.866 nan 8.270 nan 0.000 0.447 236 G N 2.929 111.759 108.800 0.050 0.000 3.514 236 G HA2 -0.208 3.451 3.960 -0.502 0.000 0.197 236 G HA3 -0.208 3.451 3.960 -0.502 0.000 0.197 236 G C 0.515 175.468 174.900 0.089 0.000 1.098 236 G CA -0.093 45.021 45.100 0.024 0.000 0.884 236 G HN 0.560 nan 8.290 nan 0.000 0.433 237 Q N -0.057 119.821 119.800 0.129 0.000 2.281 237 Q HA 0.365 4.404 4.340 -0.502 0.000 0.215 237 Q C 0.529 176.639 176.000 0.183 0.000 0.867 237 Q CA 0.465 56.350 55.803 0.138 0.000 0.940 237 Q CB 0.923 29.736 28.738 0.126 0.000 1.111 237 Q HN 0.392 nan 8.270 nan 0.000 0.513 238 D N 0.524 121.064 120.400 0.234 0.000 2.914 238 D HA -0.202 4.137 4.640 -0.502 0.000 0.226 238 D C -0.731 175.719 176.300 0.250 0.000 1.112 238 D CA 0.278 54.411 54.000 0.221 0.000 0.778 238 D CB -1.377 39.515 40.800 0.154 0.000 1.095 238 D HN 0.502 nan 8.370 nan 0.000 0.436 239 H N 0.307 119.495 119.070 0.195 0.000 3.138 239 H HA 0.255 4.510 4.556 -0.503 0.000 0.275 239 H C 1.060 176.542 175.328 0.257 0.000 0.997 239 H CA 1.331 57.501 56.048 0.204 0.000 1.460 239 H CB -0.074 29.801 29.762 0.189 0.000 1.524 239 H HN 0.503 nan 8.280 nan 0.000 0.532 240 C N 2.816 122.096 119.300 -0.034 0.000 4.741 240 C HA -0.183 3.976 4.460 -0.502 0.000 0.252 240 C C 1.557 176.655 174.990 0.180 0.000 1.314 240 C CA 0.650 59.720 59.018 0.087 0.000 1.567 240 C CB -2.021 25.838 27.740 0.199 0.000 1.662 240 C HN 1.238 nan 8.230 nan 0.000 0.684 241 G N -0.463 108.433 108.800 0.161 0.000 2.132 241 G HA2 -0.283 3.376 3.960 -0.502 0.000 0.228 241 G HA3 -0.283 3.376 3.960 -0.502 0.000 0.228 241 G C 0.329 175.319 174.900 0.150 0.000 1.000 241 G CA 0.318 45.505 45.100 0.144 0.000 0.693 241 G HN 0.957 nan 8.290 nan 0.000 0.515 242 I N -0.033 120.637 120.570 0.167 0.000 3.334 242 I HA 0.047 3.916 4.170 -0.502 0.000 0.282 242 I C 1.819 177.936 176.117 -0.000 0.000 1.313 242 I CA 1.452 62.813 61.300 0.102 0.000 1.396 242 I CB -0.018 38.031 38.000 0.083 0.000 1.054 242 I HN 0.496 nan 8.210 nan 0.000 0.495 243 E N -0.770 119.458 120.200 0.046 0.000 2.485 243 E HA -0.010 4.039 4.350 -0.502 0.000 0.213 243 E C 1.888 178.495 176.600 0.012 0.000 0.923 243 E CA 0.704 57.106 56.400 0.004 0.000 1.054 243 E CB 0.219 29.974 29.700 0.091 0.000 1.077 243 E HN 0.417 nan 8.360 nan 0.000 0.509 244 S N 0.969 116.694 115.700 0.042 0.000 2.489 244 S HA 0.013 4.182 4.470 -0.502 0.000 0.228 244 S C 1.345 175.963 174.600 0.030 0.000 0.995 244 S CA 0.488 58.713 58.200 0.042 0.000 0.934 244 S CB 0.050 63.285 63.200 0.059 0.000 0.771 244 S HN 0.072 nan 8.310 nan 0.000 0.522 245 E N 1.213 121.426 120.200 0.022 0.000 2.734 245 E HA 0.260 4.309 4.350 -0.502 0.000 0.211 245 E C -0.901 175.693 176.600 -0.009 0.000 0.991 245 E CA -0.095 56.319 56.400 0.023 0.000 1.065 245 E CB 1.434 31.163 29.700 0.048 0.000 1.047 245 E HN 0.315 nan 8.360 nan 0.000 0.470 246 V N 2.215 122.101 119.914 -0.046 0.000 2.488 246 V HA 0.166 3.985 4.120 -0.502 0.000 0.277 246 V C 0.457 176.474 176.094 -0.129 0.000 1.046 246 V CA -0.468 61.775 62.300 -0.095 0.000 0.986 246 V CB 0.951 32.697 31.823 -0.129 0.000 0.989 246 V HN 0.064 nan 8.190 nan 0.000 0.475 247 V N 2.108 121.885 119.914 -0.228 0.000 2.841 247 V HA 1.081 4.900 4.120 -0.502 0.000 0.310 247 V C -0.324 175.221 176.094 -0.915 0.000 1.090 247 V CA -0.158 61.863 62.300 -0.465 0.000 0.930 247 V CB 1.523 33.102 31.823 -0.407 0.000 1.014 247 V HN 1.187 nan 8.190 nan 0.000 0.425 248 A N 2.448 124.520 122.820 -1.246 0.000 2.566 248 A HA 1.124 5.143 4.320 -0.502 0.000 0.291 248 A C 0.065 176.617 177.584 -1.720 0.000 1.278 248 A CA -0.457 50.581 52.037 -1.665 0.000 0.711 248 A CB 1.330 19.904 19.000 -0.709 0.000 1.332 248 A HN 2.587 nan 8.150 nan 0.000 0.478 249 G N -1.251 107.017 108.800 -0.888 0.000 2.489 249 G HA2 0.526 4.185 3.960 -0.502 0.000 0.291 249 G HA3 0.526 4.185 3.960 -0.502 0.000 0.291 249 G C -1.933 173.279 174.900 0.519 0.000 1.487 249 G CA -0.497 44.618 45.100 0.024 0.000 0.795 249 G HN 0.713 nan 8.290 nan 0.000 0.513 250 I N 1.750 122.613 120.570 0.489 0.000 2.378 250 I HA 0.340 4.209 4.170 -0.502 0.000 0.291 250 I C -2.203 174.032 176.117 0.196 0.000 0.992 250 I CA -2.409 59.071 61.300 0.299 0.000 1.154 250 I CB 3.024 41.172 38.000 0.247 0.000 1.315 250 I HN 0.133 nan 8.210 nan 0.000 0.448 251 P HA 0.073 nan 4.420 nan 0.000 0.268 251 P C -0.808 176.468 177.300 -0.041 0.000 1.205 251 P CA -0.257 62.939 63.100 0.160 0.000 0.771 251 P CB 0.474 32.315 31.700 0.235 0.000 0.858 252 R N 2.360 122.815 120.500 -0.076 0.000 2.459 252 R HA 0.296 4.335 4.340 -0.502 0.000 0.281 252 R C 0.337 176.624 176.300 -0.021 0.000 1.050 252 R CA 0.433 56.496 56.100 -0.061 0.000 1.055 252 R CB -0.033 30.222 30.300 -0.075 0.000 1.045 252 R HN 0.656 nan 8.270 nan 0.000 0.495 253 T N 0.967 115.484 114.554 -0.061 0.000 12.845 253 T HA -0.175 3.873 4.350 -0.502 0.000 0.408 253 T C -0.582 174.095 174.700 -0.039 0.000 1.522 253 T CA 1.764 63.839 62.100 -0.041 0.000 2.486 253 T CB -1.019 67.850 68.868 0.001 0.000 2.712 253 T HN 0.774 nan 8.240 nan 0.000 0.626 254 D N 0.000 120.392 120.400 -0.013 0.000 6.856 254 D HA 0.000 4.339 4.640 -0.502 0.000 0.175 254 D CA 0.000 54.004 54.000 0.006 0.000 0.868 254 D CB 0.000 40.824 40.800 0.039 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683