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 3l7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQITQSPSY LAASPGETIT LNcRASKSIS KYLAWYQEKP GKTNKLLIYS DATA SEQUENCE GSTLQSGIPS RFSGSGSGTD FTLTISSLEP EDFAMYFcQQ HNEYPYTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.284 176.300 -0.027 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 1 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 2 V N 1.070 120.962 119.914 -0.037 0.000 2.455 2 V HA 0.346 4.468 4.120 0.003 0.000 0.273 2 V C 0.186 176.269 176.094 -0.018 0.000 1.045 2 V CA -0.543 61.743 62.300 -0.022 0.000 0.976 2 V CB 0.454 32.260 31.823 -0.028 0.000 0.993 2 V HN 0.416 nan 8.190 nan 0.000 0.475 3 Q N 4.727 124.526 119.800 -0.001 0.000 2.306 3 Q HA 0.548 4.890 4.340 0.003 0.000 0.241 3 Q C -0.691 175.316 176.000 0.013 0.000 0.948 3 Q CA -0.457 55.351 55.803 0.009 0.000 0.886 3 Q CB 2.005 30.753 28.738 0.018 0.000 1.227 3 Q HN 0.520 nan 8.270 nan 0.000 0.457 4 I N 1.964 122.544 120.570 0.018 0.000 2.478 4 I HA 0.270 4.442 4.170 0.003 0.000 0.287 4 I C -0.643 175.500 176.117 0.042 0.000 1.042 4 I CA -0.378 60.932 61.300 0.016 0.000 1.067 4 I CB 1.933 39.922 38.000 -0.018 0.000 1.233 4 I HN 0.487 nan 8.210 nan 0.000 0.431 5 T N 5.717 120.307 114.554 0.059 0.000 2.829 5 T HA 0.476 4.828 4.350 0.003 0.000 0.280 5 T C -0.244 174.518 174.700 0.104 0.000 0.999 5 T CA -0.699 61.448 62.100 0.079 0.000 0.983 5 T CB 2.053 70.967 68.868 0.076 0.000 0.968 5 T HN 0.407 nan 8.240 nan 0.000 0.446 6 Q N 1.468 121.342 119.800 0.124 0.000 2.333 6 Q HA 0.559 4.900 4.340 0.003 0.000 0.265 6 Q C -0.721 175.377 176.000 0.164 0.000 0.989 6 Q CA -0.522 55.382 55.803 0.168 0.000 0.842 6 Q CB 1.868 30.729 28.738 0.204 0.000 1.262 6 Q HN 0.581 nan 8.270 nan 0.000 0.451 7 S N 3.593 119.394 115.700 0.168 0.000 2.449 7 S HA 0.620 5.092 4.470 0.003 0.000 0.310 7 S C -2.340 172.347 174.600 0.145 0.000 1.096 7 S CA -1.557 56.728 58.200 0.142 0.000 1.095 7 S CB 0.817 64.089 63.200 0.119 0.000 1.007 7 S HN 0.380 nan 8.310 nan 0.000 0.474 8 P HA 0.330 nan 4.420 nan 0.000 0.297 8 P C 0.478 177.883 177.300 0.175 0.000 1.307 8 P CA -0.518 62.669 63.100 0.146 0.000 0.773 8 P CB 0.556 32.342 31.700 0.144 0.000 1.265 9 S N -2.304 113.509 115.700 0.189 0.000 2.496 9 S HA 0.029 4.501 4.470 0.003 0.000 0.224 9 S C 0.270 175.037 174.600 0.279 0.000 0.996 9 S CA 0.399 58.727 58.200 0.214 0.000 0.927 9 S CB -0.730 62.582 63.200 0.186 0.000 0.774 9 S HN 0.513 nan 8.310 nan 0.000 0.524 10 Y N -0.095 120.283 120.300 0.131 0.000 2.457 10 Y HA 0.693 5.244 4.550 0.003 0.000 0.343 10 Y C -1.337 174.640 175.900 0.130 0.000 0.994 10 Y CA -1.360 56.824 58.100 0.140 0.000 1.031 10 Y CB 1.741 40.275 38.460 0.124 0.000 1.246 10 Y HN 0.207 nan 8.280 nan 0.000 0.449 11 L N 4.659 125.773 121.223 -0.181 0.000 2.445 11 L HA 0.936 5.278 4.340 0.003 0.000 0.262 11 L C -1.520 175.252 176.870 -0.164 0.000 0.974 11 L CA -0.529 54.276 54.840 -0.057 0.000 0.822 11 L CB 2.164 44.218 42.059 -0.009 0.000 1.339 11 L HN 0.713 nan 8.230 nan 0.000 0.409 12 A N 3.327 126.157 122.820 0.015 0.000 2.343 12 A HA 1.019 5.341 4.320 0.003 0.000 0.316 12 A C -0.942 176.682 177.584 0.066 0.000 1.104 12 A CA 0.202 52.280 52.037 0.068 0.000 0.768 12 A CB 1.367 20.490 19.000 0.206 0.000 1.213 12 A HN 1.206 nan 8.150 nan 0.000 0.456 13 A N 1.141 123.993 122.820 0.054 0.000 2.593 13 A HA 0.865 5.187 4.320 0.003 0.000 0.290 13 A C -0.255 177.342 177.584 0.022 0.000 1.126 13 A CA -0.449 51.606 52.037 0.030 0.000 0.695 13 A CB 1.066 20.063 19.000 -0.004 0.000 1.290 13 A HN 0.937 nan 8.150 nan 0.000 0.414 14 S N 1.098 116.800 115.700 0.004 0.000 2.565 14 S HA 0.660 5.132 4.470 0.003 0.000 0.290 14 S C -2.643 171.940 174.600 -0.027 0.000 1.150 14 S CA -1.024 57.168 58.200 -0.012 0.000 1.058 14 S CB 1.072 64.267 63.200 -0.009 0.000 1.032 14 S HN 0.481 nan 8.310 nan 0.000 0.510 15 P HA 0.157 nan 4.420 nan 0.000 0.262 15 P C 0.844 178.120 177.300 -0.040 0.000 1.182 15 P CA 1.078 64.155 63.100 -0.038 0.000 0.761 15 P CB 0.217 31.893 31.700 -0.040 0.000 0.795 16 G N 1.647 110.417 108.800 -0.050 0.000 2.234 16 G HA2 -0.212 3.750 3.960 0.003 0.000 0.235 16 G HA3 -0.212 3.750 3.960 0.003 0.000 0.235 16 G C 0.188 175.053 174.900 -0.058 0.000 0.997 16 G CA -0.313 44.756 45.100 -0.052 0.000 0.623 16 G HN 0.537 nan 8.290 nan 0.000 0.514 17 E N 0.506 120.672 120.200 -0.058 0.000 2.369 17 E HA 0.496 4.848 4.350 0.003 0.000 0.255 17 E C -0.341 176.206 176.600 -0.089 0.000 1.172 17 E CA 0.368 56.731 56.400 -0.061 0.000 0.932 17 E CB 0.552 30.224 29.700 -0.047 0.000 1.040 17 E HN 0.115 nan 8.360 nan 0.000 0.454 18 T N 2.207 116.707 114.554 -0.089 0.000 2.842 18 T HA 0.397 4.749 4.350 0.003 0.000 0.308 18 T C -0.124 174.510 174.700 -0.111 0.000 1.041 18 T CA -0.516 61.513 62.100 -0.117 0.000 0.964 18 T CB -0.168 68.637 68.868 -0.105 0.000 0.972 18 T HN 0.309 nan 8.240 nan 0.000 0.460 19 I N 0.230 120.716 120.570 -0.141 0.000 2.607 19 I HA 0.807 4.979 4.170 0.003 0.000 0.305 19 I C -0.165 175.855 176.117 -0.161 0.000 0.995 19 I CA -0.695 60.528 61.300 -0.128 0.000 1.148 19 I CB 1.895 39.819 38.000 -0.126 0.000 1.323 19 I HN 0.253 nan 8.210 nan 0.000 0.461 20 T N 5.803 120.282 114.554 -0.125 0.000 2.841 20 T HA 0.610 4.962 4.350 0.003 0.000 0.283 20 T C -0.382 174.256 174.700 -0.105 0.000 1.000 20 T CA -0.522 61.497 62.100 -0.136 0.000 0.977 20 T CB 1.369 70.182 68.868 -0.091 0.000 0.979 20 T HN 0.379 nan 8.240 nan 0.000 0.446 21 L N 3.346 124.478 121.223 -0.151 0.000 2.334 21 L HA 0.584 4.926 4.340 0.003 0.000 0.276 21 L C 0.071 177.010 176.870 0.114 0.000 1.014 21 L CA -1.085 53.734 54.840 -0.035 0.000 0.815 21 L CB 1.464 43.466 42.059 -0.095 0.000 1.268 21 L HN 0.502 nan 8.230 nan 0.000 0.428 22 N N 1.109 119.958 118.700 0.249 0.000 2.405 22 N HA 0.405 5.147 4.740 0.003 0.000 0.299 22 N C -1.379 174.377 175.510 0.409 0.000 1.075 22 N CA -0.260 52.976 53.050 0.310 0.000 0.884 22 N CB 2.639 41.240 38.487 0.189 0.000 1.194 22 N HN 0.504 nan 8.380 nan 0.000 0.491 23 c N 2.686 121.538 118.600 0.419 0.000 2.505 23 c HA 0.426 4.998 4.570 0.003 0.000 0.342 23 c C -0.298 173.953 174.090 0.268 0.000 1.121 23 c CA -0.714 55.772 56.329 0.261 0.000 1.306 23 c CB 0.167 42.692 42.510 0.025 0.000 1.897 23 c HN 0.785 nan 8.230 nan 0.000 0.446 24 R N 4.134 124.743 120.500 0.182 0.000 2.460 24 R HA 0.769 5.111 4.340 0.003 0.000 0.303 24 R C -0.525 175.854 176.300 0.131 0.000 0.968 24 R CA -0.158 56.048 56.100 0.177 0.000 0.889 24 R CB 1.512 31.889 30.300 0.128 0.000 1.123 24 R HN 0.867 nan 8.270 nan 0.000 0.455 25 A N 2.380 125.293 122.820 0.156 0.000 2.273 25 A HA 0.218 4.540 4.320 0.003 0.000 0.315 25 A C 0.976 178.609 177.584 0.081 0.000 1.256 25 A CA -0.426 51.671 52.037 0.101 0.000 0.851 25 A CB 1.193 20.267 19.000 0.124 0.000 1.172 25 A HN 0.991 nan 8.150 nan 0.000 0.508 26 S N 2.317 118.049 115.700 0.053 0.000 2.441 26 S HA -0.139 4.333 4.470 0.003 0.000 0.242 26 S C 0.697 175.320 174.600 0.039 0.000 1.018 26 S CA 1.736 59.961 58.200 0.042 0.000 0.988 26 S CB -0.292 62.925 63.200 0.028 0.000 0.778 26 S HN 0.694 nan 8.310 nan 0.000 0.498 27 K N 0.259 120.685 120.400 0.044 0.000 2.512 27 K HA 0.461 4.783 4.320 0.003 0.000 0.263 27 K C -0.851 175.787 176.600 0.063 0.000 0.966 27 K CA -0.491 55.821 56.287 0.043 0.000 0.851 27 K CB 2.030 34.546 32.500 0.028 0.000 1.395 27 K HN 0.051 nan 8.250 nan 0.000 0.440 28 S N 1.538 117.277 115.700 0.064 0.000 2.563 28 S HA 0.018 4.490 4.470 0.003 0.000 0.294 28 S C 0.864 175.527 174.600 0.105 0.000 1.279 28 S CA -0.073 58.181 58.200 0.089 0.000 1.069 28 S CB -0.085 63.154 63.200 0.066 0.000 0.828 28 S HN 0.574 nan 8.310 nan 0.000 0.497 29 I N 1.436 122.104 120.570 0.164 0.000 4.240 29 I HA 0.304 4.476 4.170 0.003 0.000 0.331 29 I C 0.570 176.831 176.117 0.240 0.000 1.381 29 I CA -0.410 60.983 61.300 0.156 0.000 1.136 29 I CB -0.278 37.767 38.000 0.074 0.000 1.137 29 I HN 0.673 nan 8.210 nan 0.000 0.411 30 S N 1.947 117.788 115.700 0.235 0.000 3.973 30 S HA -0.323 4.149 4.470 0.003 0.000 0.627 30 S C 1.059 175.760 174.600 0.168 0.000 2.126 30 S CA 1.167 59.473 58.200 0.177 0.000 4.069 30 S CB -1.134 62.181 63.200 0.192 0.000 0.220 30 S HN 0.599 nan 8.310 nan 0.000 0.739 31 K N 0.870 121.187 120.400 -0.138 0.000 2.366 31 K HA 0.024 4.346 4.320 0.003 0.000 0.198 31 K C -0.073 176.355 176.600 -0.286 0.000 1.044 31 K CA 0.837 56.959 56.287 -0.274 0.000 0.973 31 K CB -0.114 32.027 32.500 -0.598 0.000 0.767 31 K HN 0.559 nan 8.250 nan 0.000 0.475 32 Y N 1.169 121.417 120.300 -0.088 0.000 2.812 32 Y HA 0.219 4.771 4.550 0.003 0.000 0.354 32 Y C -0.330 175.135 175.900 -0.724 0.000 1.276 32 Y CA -0.663 57.139 58.100 -0.496 0.000 1.639 32 Y CB 0.188 38.349 38.460 -0.500 0.000 1.741 32 Y HN -0.070 nan 8.280 nan 0.000 0.479 33 L N 1.468 122.428 121.223 -0.438 0.000 2.365 33 L HA 0.939 5.281 4.340 0.003 0.000 0.273 33 L C -0.538 176.258 176.870 -0.123 0.000 1.000 33 L CA -0.629 53.921 54.840 -0.483 0.000 0.819 33 L CB 1.422 42.859 42.059 -1.037 0.000 1.284 33 L HN 0.305 nan 8.230 nan 0.000 0.418 34 A N 3.262 126.040 122.820 -0.069 0.000 2.330 34 A HA 0.810 5.132 4.320 0.003 0.000 0.329 34 A C -1.915 175.454 177.584 -0.358 0.000 1.135 34 A CA -0.453 51.547 52.037 -0.062 0.000 0.817 34 A CB 0.727 19.714 19.000 -0.022 0.000 1.269 34 A HN 0.734 nan 8.150 nan 0.000 0.469 35 W N -0.456 120.632 121.300 -0.354 0.000 2.819 35 W HA 0.671 5.333 4.660 0.003 0.000 0.337 35 W C -1.259 174.865 176.519 -0.658 0.000 1.077 35 W CA 0.113 57.264 57.345 -0.323 0.000 1.226 35 W CB 1.637 31.021 29.460 -0.127 0.000 1.419 35 W HN 0.622 nan 8.180 nan 0.000 0.502 36 Y N 0.761 120.968 120.300 -0.155 0.000 2.576 36 Y HA 0.430 4.982 4.550 0.003 0.000 0.346 36 Y C -0.299 175.324 175.900 -0.462 0.000 1.018 36 Y CA -1.420 56.406 58.100 -0.456 0.000 1.050 36 Y CB 2.310 40.176 38.460 -0.990 0.000 1.280 36 Y HN 0.311 nan 8.280 nan 0.000 0.474 37 Q N 2.185 121.861 119.800 -0.208 0.000 2.330 37 Q HA 0.358 4.700 4.340 0.003 0.000 0.269 37 Q C -1.521 174.338 176.000 -0.236 0.000 1.022 37 Q CA -0.685 54.894 55.803 -0.374 0.000 0.796 37 Q CB 1.928 30.469 28.738 -0.327 0.000 1.271 37 Q HN 0.799 nan 8.270 nan 0.000 0.450 38 E N 4.168 124.220 120.200 -0.248 0.000 2.210 38 E HA 0.416 4.768 4.350 0.003 0.000 0.266 38 E C -1.474 175.000 176.600 -0.210 0.000 0.883 38 E CA -0.506 55.837 56.400 -0.095 0.000 0.761 38 E CB 1.294 31.055 29.700 0.102 0.000 1.156 38 E HN 0.520 nan 8.360 nan 0.000 0.412 39 K N 4.067 124.379 120.400 -0.147 0.000 2.426 39 K HA 0.435 4.757 4.320 0.003 0.000 0.251 39 K C -2.686 173.881 176.600 -0.055 0.000 0.941 39 K CA -2.254 53.941 56.287 -0.153 0.000 0.808 39 K CB 2.015 34.450 32.500 -0.109 0.000 1.265 39 K HN 0.355 nan 8.250 nan 0.000 0.432 40 P HA 0.001 nan 4.420 nan 0.000 0.264 40 P C 0.546 177.861 177.300 0.026 0.000 1.193 40 P CA 0.802 63.924 63.100 0.038 0.000 0.763 40 P CB 0.414 32.176 31.700 0.103 0.000 0.810 41 G N 1.066 109.874 108.800 0.013 0.000 2.179 41 G HA2 -0.244 3.718 3.960 0.003 0.000 0.260 41 G HA3 -0.244 3.718 3.960 0.003 0.000 0.260 41 G C 0.163 175.063 174.900 -0.000 0.000 0.977 41 G CA 0.186 45.290 45.100 0.008 0.000 0.641 41 G HN 0.577 nan 8.290 nan 0.000 0.533 42 K N 0.825 121.221 120.400 -0.006 0.000 2.328 42 K HA 0.698 5.020 4.320 0.003 0.000 0.246 42 K C 0.469 177.060 176.600 -0.014 0.000 0.955 42 K CA 0.109 56.389 56.287 -0.011 0.000 0.817 42 K CB 1.441 33.931 32.500 -0.017 0.000 1.208 42 K HN 0.287 nan 8.250 nan 0.000 0.432 43 T N 0.237 114.785 114.554 -0.011 0.000 2.897 43 T HA 0.329 4.681 4.350 0.003 0.000 0.294 43 T C 0.202 174.904 174.700 0.003 0.000 1.004 43 T CA -0.881 61.215 62.100 -0.007 0.000 1.106 43 T CB 0.303 69.168 68.868 -0.005 0.000 0.949 43 T HN 0.336 nan 8.240 nan 0.000 0.520 44 N N 2.389 121.102 118.700 0.022 0.000 2.357 44 N HA 0.066 4.808 4.740 0.003 0.000 0.257 44 N C -0.237 175.318 175.510 0.074 0.000 1.250 44 N CA 0.268 53.356 53.050 0.063 0.000 0.862 44 N CB 0.366 38.926 38.487 0.122 0.000 1.066 44 N HN 0.673 nan 8.380 nan 0.000 0.468 45 K N 2.194 122.629 120.400 0.059 0.000 2.274 45 K HA 0.296 4.618 4.320 0.003 0.000 0.262 45 K C -0.766 175.889 176.600 0.092 0.000 0.961 45 K CA -0.808 55.504 56.287 0.041 0.000 0.833 45 K CB 0.885 33.356 32.500 -0.050 0.000 1.102 45 K HN 0.353 nan 8.250 nan 0.000 0.436 46 L N 5.959 127.246 121.223 0.107 0.000 2.360 46 L HA 0.181 4.523 4.340 0.003 0.000 0.276 46 L C -0.127 176.669 176.870 -0.123 0.000 1.121 46 L CA 0.437 55.240 54.840 -0.063 0.000 0.845 46 L CB 0.553 42.614 42.059 0.003 0.000 1.143 46 L HN 0.860 nan 8.230 nan 0.000 0.452 47 L N 5.098 126.206 121.223 -0.192 0.000 2.433 47 L HA 0.346 4.688 4.340 0.003 0.000 0.200 47 L C -0.039 176.785 176.870 -0.076 0.000 1.059 47 L CA -0.014 54.730 54.840 -0.160 0.000 0.835 47 L CB 0.133 42.068 42.059 -0.207 0.000 1.076 47 L HN 0.450 nan 8.230 nan 0.000 0.481 48 I N -0.252 120.298 120.570 -0.032 0.000 2.619 48 I HA 0.305 4.477 4.170 0.003 0.000 0.292 48 I C -1.042 175.122 176.117 0.078 0.000 1.100 48 I CA -0.664 60.642 61.300 0.011 0.000 1.043 48 I CB 1.892 39.962 38.000 0.117 0.000 1.239 48 I HN 0.019 nan 8.210 nan 0.000 0.420 49 Y N 1.248 121.558 120.300 0.017 0.000 2.662 49 Y HA 0.605 5.157 4.550 0.003 0.000 0.335 49 Y C 0.803 176.798 175.900 0.159 0.000 1.066 49 Y CA -1.691 56.449 58.100 0.066 0.000 1.116 49 Y CB 0.909 39.335 38.460 -0.057 0.000 1.308 49 Y HN 0.532 nan 8.280 nan 0.000 0.502 50 S N 0.823 116.827 115.700 0.506 0.000 3.549 50 S HA -0.142 4.330 4.470 0.003 0.000 0.366 50 S C 1.363 176.003 174.600 0.067 0.000 1.012 50 S CA 1.521 59.880 58.200 0.265 0.000 1.141 50 S CB -1.730 61.608 63.200 0.230 0.000 0.910 50 S HN 2.143 nan 8.310 nan 0.000 0.471 51 G N -0.545 108.326 108.800 0.119 0.000 2.674 51 G HA2 -0.427 3.535 3.960 0.003 0.000 0.236 51 G HA3 -0.427 3.535 3.960 0.003 0.000 0.236 51 G C 0.909 175.905 174.900 0.160 0.000 1.178 51 G CA 1.120 46.342 45.100 0.204 0.000 0.721 51 G HN 1.094 nan 8.290 nan 0.000 0.515 52 S N -0.637 115.078 115.700 0.026 0.000 2.663 52 S HA 0.250 4.722 4.470 0.003 0.000 0.247 52 S C 0.681 175.207 174.600 -0.123 0.000 1.074 52 S CA 0.783 58.965 58.200 -0.029 0.000 0.955 52 S CB 0.779 63.960 63.200 -0.032 0.000 0.901 52 S HN 0.587 nan 8.310 nan 0.000 0.505 53 T N 3.564 117.959 114.554 -0.264 0.000 2.752 53 T HA 0.298 4.650 4.350 0.003 0.000 0.295 53 T C -0.016 174.432 174.700 -0.420 0.000 0.923 53 T CA 0.021 61.867 62.100 -0.424 0.000 1.112 53 T CB 0.257 68.659 68.868 -0.778 0.000 0.884 53 T HN 0.213 nan 8.240 nan 0.000 0.525 54 L N 3.623 124.716 121.223 -0.217 0.000 2.513 54 L HA 0.074 4.416 4.340 0.003 0.000 0.272 54 L C 0.933 177.741 176.870 -0.102 0.000 1.187 54 L CA -0.354 54.411 54.840 -0.125 0.000 0.895 54 L CB 0.612 42.640 42.059 -0.052 0.000 1.147 54 L HN 0.662 nan 8.230 nan 0.000 0.483 55 Q N 3.528 123.319 119.800 -0.015 0.000 2.300 55 Q HA 0.015 4.356 4.340 0.003 0.000 0.280 55 Q C 0.024 176.058 176.000 0.058 0.000 1.033 55 Q CA 0.012 55.894 55.803 0.131 0.000 0.903 55 Q CB 0.823 29.630 28.738 0.115 0.000 1.195 55 Q HN 0.625 nan 8.270 nan 0.000 0.386 56 S N 3.051 118.799 115.700 0.079 0.000 2.549 56 S HA 0.419 4.891 4.470 0.003 0.000 0.286 56 S C 1.036 175.650 174.600 0.024 0.000 1.314 56 S CA -0.022 58.203 58.200 0.043 0.000 1.062 56 S CB 0.712 63.941 63.200 0.047 0.000 0.865 56 S HN 1.544 nan 8.310 nan 0.000 0.498 57 G N 1.790 110.600 108.800 0.016 0.000 2.176 57 G HA2 -0.191 3.771 3.960 0.003 0.000 0.253 57 G HA3 -0.191 3.771 3.960 0.003 0.000 0.253 57 G C -0.041 174.858 174.900 -0.001 0.000 0.979 57 G CA 0.086 45.191 45.100 0.009 0.000 0.641 57 G HN 0.709 nan 8.290 nan 0.000 0.530 58 I N 1.652 122.218 120.570 -0.007 0.000 2.353 58 I HA 0.363 4.535 4.170 0.003 0.000 0.293 58 I C -1.849 174.299 176.117 0.052 0.000 0.992 58 I CA -3.146 58.137 61.300 -0.029 0.000 1.268 58 I CB 0.807 38.746 38.000 -0.102 0.000 1.387 58 I HN -0.163 nan 8.210 nan 0.000 0.478 59 P HA 0.051 nan 4.420 nan 0.000 0.266 59 P C 0.802 178.209 177.300 0.177 0.000 1.195 59 P CA 0.012 63.211 63.100 0.165 0.000 0.768 59 P CB 0.405 32.243 31.700 0.231 0.000 0.838 60 S N 2.747 118.497 115.700 0.083 0.000 2.537 60 S HA -0.174 4.298 4.470 0.003 0.000 0.240 60 S C 1.391 176.000 174.600 0.016 0.000 0.981 60 S CA 0.397 58.624 58.200 0.045 0.000 0.948 60 S CB -0.704 62.503 63.200 0.013 0.000 0.759 60 S HN 0.577 nan 8.310 nan 0.000 0.531 61 R N 0.058 120.557 120.500 -0.001 0.000 2.276 61 R HA 0.163 4.505 4.340 0.003 0.000 0.203 61 R C -0.493 175.647 176.300 -0.265 0.000 1.017 61 R CA 0.186 56.204 56.100 -0.136 0.000 1.010 61 R CB -0.455 29.731 30.300 -0.190 0.000 0.900 61 R HN 0.401 nan 8.270 nan 0.000 0.469 62 F N 2.431 122.331 119.950 -0.084 0.000 2.411 62 F HA 0.255 4.784 4.527 0.003 0.000 0.355 62 F C 0.439 176.162 175.800 -0.128 0.000 1.117 62 F CA -0.298 57.630 58.000 -0.120 0.000 1.139 62 F CB 1.546 40.489 39.000 -0.094 0.000 1.120 62 F HN 0.064 nan 8.300 nan 0.000 0.493 63 S N 1.715 117.400 115.700 -0.025 0.000 2.564 63 S HA 0.928 5.400 4.470 0.003 0.000 0.274 63 S C -0.627 173.893 174.600 -0.132 0.000 1.124 63 S CA -0.866 57.297 58.200 -0.062 0.000 0.869 63 S CB 1.827 64.986 63.200 -0.069 0.000 1.105 63 S HN 0.863 nan 8.310 nan 0.000 0.472 64 G N -0.101 108.639 108.800 -0.100 0.000 2.482 64 G HA2 0.708 4.670 3.960 0.003 0.000 0.317 64 G HA3 0.708 4.670 3.960 0.003 0.000 0.317 64 G C -1.130 173.776 174.900 0.010 0.000 1.241 64 G CA -0.734 44.312 45.100 -0.089 0.000 0.967 64 G HN 0.997 nan 8.290 nan 0.000 0.482 65 S N -0.757 114.985 115.700 0.070 0.000 2.579 65 S HA 0.924 5.396 4.470 0.003 0.000 0.272 65 S C -0.199 174.465 174.600 0.107 0.000 1.141 65 S CA 0.556 58.794 58.200 0.062 0.000 0.843 65 S CB 1.554 64.749 63.200 -0.008 0.000 1.122 65 S HN 2.498 nan 8.310 nan 0.000 0.468 66 G N 1.083 109.865 108.800 -0.030 0.000 2.340 66 G HA2 0.403 4.365 3.960 0.003 0.000 0.527 66 G HA3 0.403 4.365 3.960 0.003 0.000 0.527 66 G C -0.946 173.642 174.900 -0.519 0.000 1.381 66 G CA 0.038 44.938 45.100 -0.334 0.000 1.001 66 G HN 1.205 nan 8.290 nan 0.000 0.626 67 S N -1.338 113.874 115.700 -0.812 0.000 2.567 67 S HA 0.841 5.313 4.470 0.003 0.000 0.270 67 S C 0.914 175.232 174.600 -0.470 0.000 1.152 67 S CA 1.395 59.268 58.200 -0.545 0.000 0.835 67 S CB 1.038 64.126 63.200 -0.186 0.000 1.115 67 S HN 2.939 nan 8.310 nan 0.000 0.459 68 G N 2.240 110.961 108.800 -0.132 0.000 2.950 68 G HA2 -0.307 3.655 3.960 0.003 0.000 0.299 68 G HA3 -0.307 3.655 3.960 0.003 0.000 0.299 68 G C 0.973 175.914 174.900 0.069 0.000 1.310 68 G CA 1.115 46.204 45.100 -0.018 0.000 0.994 68 G HN 1.019 nan 8.290 nan 0.000 0.575 69 T N 1.089 115.636 114.554 -0.011 0.000 3.034 69 T HA 0.286 4.638 4.350 0.003 0.000 0.248 69 T C 0.268 175.036 174.700 0.113 0.000 1.040 69 T CA 1.138 63.287 62.100 0.082 0.000 1.107 69 T CB 0.051 68.945 68.868 0.044 0.000 0.932 69 T HN 0.492 nan 8.240 nan 0.000 0.474 70 D N 0.023 120.370 120.400 -0.087 0.000 2.481 70 D HA 0.524 5.166 4.640 0.003 0.000 0.244 70 D C -1.379 174.761 176.300 -0.268 0.000 1.057 70 D CA -0.280 53.709 54.000 -0.017 0.000 0.848 70 D CB 1.994 42.793 40.800 -0.001 0.000 1.388 70 D HN 0.133 nan 8.370 nan 0.000 0.475 71 F N 0.011 120.039 119.950 0.131 0.000 2.599 71 F HA 0.359 4.888 4.527 0.003 0.000 0.311 71 F C 0.481 176.450 175.800 0.281 0.000 1.076 71 F CA -0.719 57.403 58.000 0.203 0.000 0.937 71 F CB 2.343 41.496 39.000 0.256 0.000 1.282 71 F HN 0.067 nan 8.300 nan 0.000 0.460 72 T N 0.250 115.041 114.554 0.396 0.000 2.893 72 T HA 0.743 5.095 4.350 0.003 0.000 0.291 72 T C -1.593 173.020 174.700 -0.144 0.000 1.028 72 T CA -0.782 61.414 62.100 0.159 0.000 0.995 72 T CB 1.969 70.849 68.868 0.020 0.000 1.051 72 T HN 0.549 nan 8.240 nan 0.000 0.470 73 L N 2.055 122.917 121.223 -0.602 0.000 2.325 73 L HA 0.668 5.010 4.340 0.003 0.000 0.281 73 L C -0.521 176.050 176.870 -0.499 0.000 1.004 73 L CA -0.008 54.276 54.840 -0.926 0.000 0.823 73 L CB 1.856 42.872 42.059 -1.737 0.000 1.236 73 L HN 0.948 nan 8.230 nan 0.000 0.415 74 T N 6.376 120.719 114.554 -0.352 0.000 2.797 74 T HA 0.631 4.983 4.350 0.003 0.000 0.279 74 T C -0.278 174.243 174.700 -0.299 0.000 0.991 74 T CA -0.091 61.848 62.100 -0.269 0.000 0.979 74 T CB 0.860 69.617 68.868 -0.186 0.000 0.943 74 T HN 0.403 nan 8.240 nan 0.000 0.444 75 I N 3.164 123.525 120.570 -0.349 0.000 2.410 75 I HA 0.360 4.532 4.170 0.003 0.000 0.286 75 I C 0.525 176.423 176.117 -0.365 0.000 1.009 75 I CA -0.696 60.308 61.300 -0.493 0.000 1.111 75 I CB 1.662 39.296 38.000 -0.610 0.000 1.262 75 I HN 0.636 nan 8.210 nan 0.000 0.443 76 S N 2.812 118.311 115.700 -0.335 0.000 2.654 76 S HA 0.487 4.959 4.470 0.003 0.000 0.283 76 S C 0.429 174.894 174.600 -0.224 0.000 1.180 76 S CA -0.529 57.535 58.200 -0.226 0.000 1.021 76 S CB 1.536 64.637 63.200 -0.164 0.000 1.018 76 S HN 0.665 nan 8.310 nan 0.000 0.532 77 S N 0.581 116.188 115.700 -0.153 0.000 3.628 77 S HA -0.123 4.349 4.470 0.003 0.000 0.373 77 S C 0.346 174.866 174.600 -0.133 0.000 0.968 77 S CA 0.052 58.179 58.200 -0.122 0.000 1.215 77 S CB -1.875 61.266 63.200 -0.100 0.000 0.912 77 S HN 0.707 nan 8.310 nan 0.000 0.495 78 L N 1.177 122.316 121.223 -0.139 0.000 2.693 78 L HA -0.111 4.231 4.340 0.003 0.000 0.292 78 L C 1.021 177.855 176.870 -0.060 0.000 1.243 78 L CA 1.441 56.214 54.840 -0.110 0.000 0.903 78 L CB 0.125 42.135 42.059 -0.083 0.000 1.160 78 L HN 0.526 nan 8.230 nan 0.000 0.496 79 E N 5.411 125.594 120.200 -0.028 0.000 2.263 79 E HA 0.267 4.619 4.350 0.003 0.000 0.264 79 E C -1.870 174.750 176.600 0.033 0.000 0.923 79 E CA -1.831 54.570 56.400 0.002 0.000 0.802 79 E CB 1.394 31.105 29.700 0.018 0.000 1.228 79 E HN 0.360 nan 8.360 nan 0.000 0.417 80 P HA -0.161 nan 4.420 nan 0.000 0.219 80 P C 0.461 177.818 177.300 0.096 0.000 1.146 80 P CA 1.178 64.296 63.100 0.029 0.000 0.808 80 P CB 0.273 31.963 31.700 -0.017 0.000 0.779 81 E N -0.814 119.442 120.200 0.094 0.000 2.347 81 E HA -0.110 4.242 4.350 0.003 0.000 0.196 81 E C 1.160 177.864 176.600 0.172 0.000 1.008 81 E CA 0.752 57.226 56.400 0.123 0.000 0.852 81 E CB -0.807 28.948 29.700 0.091 0.000 0.783 81 E HN 0.283 nan 8.360 nan 0.000 0.505 82 D N -0.222 120.294 120.400 0.192 0.000 2.363 82 D HA -0.060 4.582 4.640 0.003 0.000 0.226 82 D C -0.016 176.460 176.300 0.292 0.000 1.020 82 D CA 0.004 54.166 54.000 0.268 0.000 0.892 82 D CB -0.302 40.631 40.800 0.221 0.000 0.900 82 D HN 0.143 nan 8.370 nan 0.000 0.531 83 F N 1.871 121.891 119.950 0.116 0.000 2.612 83 F HA 0.252 4.781 4.527 0.003 0.000 0.389 83 F C 0.150 175.994 175.800 0.073 0.000 1.055 83 F CA -0.406 57.650 58.000 0.094 0.000 1.232 83 F CB 0.196 39.213 39.000 0.029 0.000 1.044 83 F HN -0.014 nan 8.300 nan 0.000 0.560 84 A N 5.884 128.232 122.820 -0.786 0.000 2.490 84 A HA 0.549 4.871 4.320 0.003 0.000 0.292 84 A C -1.723 175.546 177.584 -0.525 0.000 1.047 84 A CA -0.755 50.813 52.037 -0.780 0.000 0.632 84 A CB 0.632 19.214 19.000 -0.696 0.000 1.323 84 A HN 0.911 nan 8.150 nan 0.000 0.448 85 M N 0.988 120.325 119.600 -0.438 0.000 2.149 85 M HA 0.727 5.209 4.480 0.003 0.000 0.342 85 M C -2.043 174.161 176.300 -0.161 0.000 1.068 85 M CA -0.148 55.076 55.300 -0.127 0.000 0.991 85 M CB 0.396 32.999 32.600 0.004 0.000 1.596 85 M HN 0.489 nan 8.290 nan 0.000 0.439 86 Y N 6.204 126.617 120.300 0.187 0.000 2.341 86 Y HA 0.654 5.206 4.550 0.003 0.000 0.337 86 Y C -0.804 175.323 175.900 0.378 0.000 1.014 86 Y CA -0.480 57.756 58.100 0.227 0.000 1.111 86 Y CB 0.931 39.532 38.460 0.235 0.000 1.194 86 Y HN 0.656 nan 8.280 nan 0.000 0.462 87 F N 0.893 121.099 119.950 0.427 0.000 2.599 87 F HA 0.841 5.370 4.527 0.003 0.000 0.311 87 F C -0.764 175.153 175.800 0.196 0.000 1.076 87 F CA -1.879 56.293 58.000 0.287 0.000 0.937 87 F CB 0.379 39.502 39.000 0.205 0.000 1.282 87 F HN 0.530 nan 8.300 nan 0.000 0.460 88 c N 0.991 119.610 118.600 0.032 0.000 2.407 88 c HA 0.875 5.447 4.570 0.003 0.000 0.366 88 c C -0.723 173.373 174.090 0.010 0.000 1.213 88 c CA -0.580 55.505 56.329 -0.406 0.000 2.011 88 c CB 1.539 43.411 42.510 -1.063 0.000 2.306 88 c HN 1.106 nan 8.230 nan 0.000 0.527 89 Q N 0.950 120.649 119.800 -0.167 0.000 2.295 89 Q HA 0.348 4.690 4.340 0.003 0.000 0.268 89 Q C -1.652 174.210 176.000 -0.230 0.000 1.010 89 Q CA -0.025 55.622 55.803 -0.261 0.000 0.856 89 Q CB 2.080 30.583 28.738 -0.392 0.000 1.349 89 Q HN 0.966 nan 8.270 nan 0.000 0.412 90 Q N 3.293 122.953 119.800 -0.233 0.000 2.288 90 Q HA 0.219 4.561 4.340 0.003 0.000 0.258 90 Q C -0.036 175.966 176.000 0.003 0.000 0.957 90 Q CA 0.114 55.812 55.803 -0.176 0.000 0.919 90 Q CB 0.501 29.144 28.738 -0.158 0.000 1.185 90 Q HN 0.669 nan 8.270 nan 0.000 0.408 91 H N 1.366 120.464 119.070 0.048 0.000 2.469 91 H HA 0.252 4.810 4.556 0.004 0.000 0.286 91 H C -0.215 175.192 175.328 0.132 0.000 1.106 91 H CA -0.238 55.895 56.048 0.142 0.000 1.055 91 H CB 0.238 30.024 29.762 0.040 0.000 1.618 91 H HN 0.733 nan 8.280 nan 0.000 0.559 92 N N 1.960 120.654 118.700 -0.010 0.000 2.207 92 N HA -0.103 4.639 4.740 0.003 0.000 0.182 92 N C 0.155 175.628 175.510 -0.062 0.000 1.020 92 N CA 1.020 54.011 53.050 -0.098 0.000 0.858 92 N CB 0.525 39.009 38.487 -0.004 0.000 0.991 92 N HN 0.766 nan 8.380 nan 0.000 0.427 93 E N -1.984 118.173 120.200 -0.072 0.000 2.372 93 E HA 0.049 4.401 4.350 0.003 0.000 0.279 93 E C -1.480 174.792 176.600 -0.547 0.000 0.946 93 E CA -0.931 55.356 56.400 -0.189 0.000 0.769 93 E CB 0.436 30.071 29.700 -0.108 0.000 1.230 93 E HN 0.126 nan 8.360 nan 0.000 0.442 94 Y N 3.545 123.412 120.300 -0.722 0.000 2.526 94 Y HA 0.210 4.762 4.550 0.003 0.000 0.330 94 Y C -1.859 173.806 175.900 -0.392 0.000 1.156 94 Y CA -1.068 56.572 58.100 -0.766 0.000 1.419 94 Y CB 0.745 38.971 38.460 -0.391 0.000 1.250 94 Y HN 0.405 nan 8.280 nan 0.000 0.540 95 P HA 0.095 nan 4.420 nan 0.000 0.275 95 P C -1.713 175.289 177.300 -0.496 0.000 1.228 95 P CA -0.013 62.669 63.100 -0.696 0.000 0.786 95 P CB 0.671 32.102 31.700 -0.448 0.000 0.927 96 Y N 0.484 120.696 120.300 -0.147 0.000 2.319 96 Y HA 0.423 4.976 4.550 0.004 0.000 0.328 96 Y C 1.382 177.197 175.900 -0.142 0.000 1.133 96 Y CA 0.075 58.095 58.100 -0.132 0.000 1.265 96 Y CB 0.776 39.167 38.460 -0.115 0.000 1.218 96 Y HN 0.323 nan 8.280 nan 0.000 0.508 97 T N -0.141 114.363 114.554 -0.083 0.000 2.900 97 T HA 0.729 5.081 4.350 0.003 0.000 0.295 97 T C -1.103 173.475 174.700 -0.203 0.000 1.044 97 T CA -0.963 61.108 62.100 -0.049 0.000 0.995 97 T CB 1.310 70.161 68.868 -0.029 0.000 1.072 97 T HN 0.264 nan 8.240 nan 0.000 0.473 98 F N 0.345 120.297 119.950 0.003 0.000 2.538 98 F HA 0.709 5.238 4.527 0.003 0.000 0.325 98 F C 1.153 176.954 175.800 0.002 0.000 1.066 98 F CA -0.633 57.377 58.000 0.017 0.000 0.946 98 F CB 1.712 40.682 39.000 -0.049 0.000 1.199 98 F HN 0.993 nan 8.300 nan 0.000 0.473 99 G N 0.020 108.948 108.800 0.214 0.000 2.599 99 G HA2 0.398 4.360 3.960 0.003 0.000 0.264 99 G HA3 0.398 4.360 3.960 0.003 0.000 0.264 99 G C 0.845 175.842 174.900 0.160 0.000 1.200 99 G CA -0.267 44.921 45.100 0.146 0.000 0.896 99 G HN 0.936 nan 8.290 nan 0.000 0.536 100 G N -1.396 107.478 108.800 0.123 0.000 2.985 100 G HA2 0.508 4.470 3.960 0.003 0.000 0.209 100 G HA3 0.508 4.470 3.960 0.003 0.000 0.209 100 G C 0.888 175.862 174.900 0.124 0.000 1.165 100 G CA 0.835 45.986 45.100 0.086 0.000 0.776 100 G HN 1.907 nan 8.290 nan 0.000 0.541 101 G N -1.443 107.487 108.800 0.215 0.000 2.712 101 G HA2 0.154 4.116 3.960 0.003 0.000 0.686 101 G HA3 0.154 4.116 3.960 0.003 0.000 0.686 101 G C -0.628 174.435 174.900 0.272 0.000 1.181 101 G CA -0.440 44.833 45.100 0.288 0.000 0.762 101 G HN 0.557 nan 8.290 nan 0.000 0.641 102 T N 1.993 116.742 114.554 0.326 0.000 2.809 102 T HA 0.547 4.899 4.350 0.003 0.000 0.284 102 T C 0.276 175.137 174.700 0.269 0.000 0.992 102 T CA -0.563 61.704 62.100 0.278 0.000 0.957 102 T CB 1.685 70.717 68.868 0.273 0.000 0.942 102 T HN 0.707 nan 8.240 nan 0.000 0.439 103 K N 2.776 123.290 120.400 0.191 0.000 2.174 103 K HA 0.545 4.867 4.320 0.003 0.000 0.275 103 K C -1.041 175.558 176.600 -0.002 0.000 1.015 103 K CA -0.778 55.586 56.287 0.129 0.000 0.933 103 K CB 0.629 33.240 32.500 0.185 0.000 1.025 103 K HN 0.276 nan 8.250 nan 0.000 0.463 104 L N 3.539 124.808 121.223 0.078 0.000 2.305 104 L HA 0.285 4.627 4.340 0.003 0.000 0.284 104 L C -0.643 176.310 176.870 0.139 0.000 1.013 104 L CA -0.012 54.870 54.840 0.071 0.000 0.819 104 L CB 1.453 43.646 42.059 0.223 0.000 1.227 104 L HN 0.676 nan 8.230 nan 0.000 0.417 105 E N 4.126 124.298 120.200 -0.047 0.000 2.174 105 E HA 0.303 4.655 4.350 0.003 0.000 0.282 105 E C -1.002 175.676 176.600 0.130 0.000 0.992 105 E CA -0.823 55.647 56.400 0.117 0.000 0.803 105 E CB 1.079 30.874 29.700 0.158 0.000 1.090 105 E HN 0.441 nan 8.360 nan 0.000 0.396 106 I N 4.913 125.556 120.570 0.122 0.000 2.352 106 I HA 0.100 4.272 4.170 0.003 0.000 0.290 106 I C 0.360 176.473 176.117 -0.006 0.000 1.036 106 I CA 0.013 61.340 61.300 0.045 0.000 1.336 106 I CB 0.975 38.983 38.000 0.013 0.000 1.407 106 I HN 0.381 nan 8.210 nan 0.000 0.497 107 K N 6.693 127.094 120.400 0.001 0.000 2.237 107 K HA 0.579 4.901 4.320 0.003 0.000 0.270 107 K C -0.094 176.335 176.600 -0.286 0.000 1.015 107 K CA -0.465 55.788 56.287 -0.058 0.000 0.949 107 K CB 0.899 33.441 32.500 0.070 0.000 0.976 107 K HN 0.579 nan 8.250 nan 0.000 0.472 108 R N -1.259 118.900 120.500 -0.569 0.000 2.829 108 R HA 0.256 4.598 4.340 0.003 0.000 0.267 108 R C -1.071 175.086 176.300 -0.238 0.000 1.051 108 R CA -0.969 54.889 56.100 -0.403 0.000 0.927 108 R CB -0.228 29.817 30.300 -0.426 0.000 1.292 108 R HN 0.581 nan 8.270 nan 0.000 0.445 109 T N -0.950 113.550 114.554 -0.089 0.000 2.898 109 T HA 0.392 4.744 4.350 0.003 0.000 0.301 109 T C 0.572 175.367 174.700 0.159 0.000 1.049 109 T CA -0.800 61.327 62.100 0.046 0.000 1.095 109 T CB 0.857 69.746 68.868 0.034 0.000 0.976 109 T HN 0.385 nan 8.240 nan 0.000 0.539 110 V N 1.728 121.773 119.914 0.219 0.000 2.928 110 V HA 0.412 4.534 4.120 0.003 0.000 0.307 110 V C 0.750 176.995 176.094 0.253 0.000 1.105 110 V CA 0.462 62.936 62.300 0.290 0.000 1.223 110 V CB -0.042 31.896 31.823 0.192 0.000 0.930 110 V HN 1.302 nan 8.190 nan 0.000 0.499 111 A N 4.026 127.048 122.820 0.336 0.000 2.437 111 A HA 0.811 5.133 4.320 0.003 0.000 0.293 111 A C -0.248 177.486 177.584 0.249 0.000 1.038 111 A CA -0.109 52.074 52.037 0.244 0.000 0.708 111 A CB 1.370 20.491 19.000 0.202 0.000 1.251 111 A HN 1.400 nan 8.150 nan 0.000 0.409 112 A N 3.922 126.834 122.820 0.152 0.000 2.340 112 A HA 0.763 5.085 4.320 0.003 0.000 0.268 112 A C -2.242 175.342 177.584 -0.001 0.000 1.100 112 A CA -1.409 50.663 52.037 0.057 0.000 0.803 112 A CB -0.286 18.748 19.000 0.058 0.000 1.043 112 A HN 0.601 nan 8.150 nan 0.000 0.488 113 P HA 0.134 nan 4.420 nan 0.000 0.269 113 P C -0.449 176.838 177.300 -0.021 0.000 1.209 113 P CA 0.018 63.117 63.100 -0.002 0.000 0.776 113 P CB 0.659 32.263 31.700 -0.161 0.000 0.876 114 S N 0.794 116.513 115.700 0.032 0.000 2.537 114 S HA 0.382 4.854 4.470 0.003 0.000 0.275 114 S C 0.082 174.576 174.600 -0.177 0.000 1.272 114 S CA -0.646 57.494 58.200 -0.100 0.000 1.050 114 S CB 1.005 64.215 63.200 0.016 0.000 0.961 114 S HN 0.486 nan 8.310 nan 0.000 0.496 115 V N 3.892 123.539 119.914 -0.445 0.000 2.604 115 V HA 0.833 4.955 4.120 0.003 0.000 0.305 115 V C -1.827 173.896 176.094 -0.617 0.000 1.043 115 V CA -0.732 61.371 62.300 -0.328 0.000 0.888 115 V CB 1.019 32.731 31.823 -0.184 0.000 0.995 115 V HN 0.729 nan 8.190 nan 0.000 0.429 116 F N 5.684 125.594 119.950 -0.068 0.000 2.565 116 F HA 0.652 5.181 4.527 0.003 0.000 0.313 116 F C -0.210 175.433 175.800 -0.261 0.000 1.091 116 F CA -0.656 57.226 58.000 -0.197 0.000 0.915 116 F CB 2.087 40.938 39.000 -0.249 0.000 1.208 116 F HN 0.572 nan 8.300 nan 0.000 0.453 117 I N 2.339 122.804 120.570 -0.175 0.000 2.530 117 I HA 0.594 4.766 4.170 0.003 0.000 0.297 117 I C -1.695 174.213 176.117 -0.348 0.000 1.011 117 I CA -0.704 60.552 61.300 -0.072 0.000 1.107 117 I CB 1.328 39.431 38.000 0.172 0.000 1.285 117 I HN 0.445 nan 8.210 nan 0.000 0.436 118 F N 7.704 127.766 119.950 0.187 0.000 2.477 118 F HA 0.534 5.063 4.527 0.003 0.000 0.335 118 F C -2.136 173.616 175.800 -0.080 0.000 1.130 118 F CA -2.206 55.806 58.000 0.019 0.000 0.948 118 F CB 1.274 40.289 39.000 0.026 0.000 1.154 118 F HN 0.263 nan 8.300 nan 0.000 0.439 119 P HA 0.219 nan 4.420 nan 0.000 0.272 119 P C -2.687 174.497 177.300 -0.192 0.000 1.240 119 P CA -1.455 61.349 63.100 -0.493 0.000 0.791 119 P CB 0.111 31.234 31.700 -0.963 0.000 0.978 120 P HA 0.104 nan 4.420 nan 0.000 0.275 120 P C 0.010 177.207 177.300 -0.172 0.000 1.228 120 P CA -0.141 62.814 63.100 -0.243 0.000 0.786 120 P CB 0.184 31.619 31.700 -0.441 0.000 0.927 121 S N 0.628 116.252 115.700 -0.126 0.000 2.585 121 S HA 0.091 4.563 4.470 0.003 0.000 0.273 121 S C 0.721 175.278 174.600 -0.073 0.000 1.339 121 S CA -0.318 57.831 58.200 -0.084 0.000 1.028 121 S CB 0.370 63.528 63.200 -0.071 0.000 0.906 121 S HN 0.346 nan 8.310 nan 0.000 0.528 122 D N 0.823 121.200 120.400 -0.038 0.000 2.178 122 D HA -0.106 4.536 4.640 0.003 0.000 0.202 122 D C 1.688 177.974 176.300 -0.024 0.000 0.974 122 D CA 1.161 55.151 54.000 -0.017 0.000 0.841 122 D CB -0.249 40.553 40.800 0.002 0.000 0.953 122 D HN 0.868 nan 8.370 nan 0.000 0.478 123 E N 0.716 120.897 120.200 -0.031 0.000 2.058 123 E HA -0.234 4.118 4.350 0.003 0.000 0.194 123 E C 1.988 178.564 176.600 -0.040 0.000 0.997 123 E CA 0.960 57.341 56.400 -0.031 0.000 0.801 123 E CB 0.053 29.732 29.700 -0.034 0.000 0.746 123 E HN 0.240 nan 8.360 nan 0.000 0.450 124 Q N 0.116 119.881 119.800 -0.058 0.000 2.224 124 Q HA -0.129 4.213 4.340 0.003 0.000 0.203 124 Q C 2.206 178.166 176.000 -0.068 0.000 0.970 124 Q CA 0.777 56.538 55.803 -0.070 0.000 0.865 124 Q CB 0.053 28.732 28.738 -0.099 0.000 0.922 124 Q HN 0.364 nan 8.270 nan 0.000 0.445 125 L N 0.324 121.511 121.223 -0.061 0.000 2.376 125 L HA -0.106 4.236 4.340 0.003 0.000 0.219 125 L C 2.192 179.055 176.870 -0.011 0.000 1.133 125 L CA 0.666 55.483 54.840 -0.039 0.000 0.816 125 L CB -0.165 41.887 42.059 -0.012 0.000 0.933 125 L HN 0.081 nan 8.230 nan 0.000 0.449 126 K N -0.039 120.354 120.400 -0.013 0.000 2.209 126 K HA -0.129 4.193 4.320 0.003 0.000 0.204 126 K C 2.319 178.912 176.600 -0.011 0.000 1.048 126 K CA 1.578 57.861 56.287 -0.007 0.000 0.940 126 K CB -0.118 32.377 32.500 -0.008 0.000 0.729 126 K HN 0.375 nan 8.250 nan 0.000 0.451 127 S N -0.458 115.229 115.700 -0.021 0.000 2.461 127 S HA -0.003 4.469 4.470 0.003 0.000 0.228 127 S C 1.511 176.100 174.600 -0.018 0.000 1.005 127 S CA 0.976 59.162 58.200 -0.022 0.000 0.942 127 S CB 0.042 63.222 63.200 -0.033 0.000 0.776 127 S HN 0.446 nan 8.310 nan 0.000 0.514 128 G N -0.342 108.449 108.800 -0.015 0.000 2.175 128 G HA2 -0.179 3.783 3.960 0.003 0.000 0.244 128 G HA3 -0.179 3.783 3.960 0.003 0.000 0.244 128 G C 0.152 175.042 174.900 -0.017 0.000 0.982 128 G CA 0.263 45.359 45.100 -0.006 0.000 0.641 128 G HN 0.722 nan 8.290 nan 0.000 0.527 129 T N 0.126 114.656 114.554 -0.040 0.000 2.908 129 T HA 0.797 5.149 4.350 0.003 0.000 0.290 129 T C -0.245 174.386 174.700 -0.115 0.000 1.034 129 T CA 0.375 62.438 62.100 -0.062 0.000 1.010 129 T CB 2.009 70.842 68.868 -0.059 0.000 1.068 129 T HN 1.491 nan 8.240 nan 0.000 0.481 130 A N 1.692 124.418 122.820 -0.158 0.000 2.353 130 A HA 0.711 5.033 4.320 0.003 0.000 0.299 130 A C -0.442 176.987 177.584 -0.259 0.000 1.089 130 A CA -0.722 51.138 52.037 -0.296 0.000 0.736 130 A CB 1.062 19.750 19.000 -0.519 0.000 1.195 130 A HN 0.652 nan 8.150 nan 0.000 0.447 131 S N 1.352 116.909 115.700 -0.239 0.000 2.474 131 S HA 0.539 5.011 4.470 0.003 0.000 0.321 131 S C -0.239 174.262 174.600 -0.164 0.000 1.080 131 S CA -0.537 57.553 58.200 -0.184 0.000 1.106 131 S CB 1.300 64.427 63.200 -0.121 0.000 0.984 131 S HN 0.594 nan 8.310 nan 0.000 0.464 132 V N 3.774 123.582 119.914 -0.177 0.000 2.427 132 V HA 0.519 4.641 4.120 0.003 0.000 0.286 132 V C -0.191 175.964 176.094 0.101 0.000 1.034 132 V CA -0.628 61.655 62.300 -0.029 0.000 0.893 132 V CB 1.506 33.295 31.823 -0.056 0.000 0.982 132 V HN 0.671 nan 8.190 nan 0.000 0.452 133 V N 3.671 123.815 119.914 0.383 0.000 2.540 133 V HA 0.401 4.523 4.120 0.003 0.000 0.302 133 V C -0.315 176.188 176.094 0.683 0.000 1.035 133 V CA -0.513 62.087 62.300 0.499 0.000 0.873 133 V CB 1.847 33.860 31.823 0.318 0.000 0.992 133 V HN 1.014 nan 8.190 nan 0.000 0.428 134 c N 6.727 125.705 118.600 0.630 0.000 2.322 134 c HA 0.794 5.366 4.570 0.003 0.000 0.324 134 c C -0.392 173.880 174.090 0.303 0.000 1.284 134 c CA -0.599 55.917 56.329 0.312 0.000 1.606 134 c CB 0.426 42.855 42.510 -0.135 0.000 2.251 134 c HN 0.854 nan 8.230 nan 0.000 0.502 135 L N 6.660 128.085 121.223 0.338 0.000 2.307 135 L HA 0.749 5.091 4.340 0.003 0.000 0.284 135 L C -1.192 175.856 176.870 0.296 0.000 1.023 135 L CA -0.047 55.006 54.840 0.355 0.000 0.810 135 L CB 1.249 43.593 42.059 0.476 0.000 1.231 135 L HN 0.590 nan 8.230 nan 0.000 0.423 136 L N 5.311 126.696 121.223 0.270 0.000 2.324 136 L HA 0.497 4.839 4.340 0.003 0.000 0.274 136 L C -0.403 176.707 176.870 0.401 0.000 1.012 136 L CA -0.022 54.980 54.840 0.271 0.000 0.859 136 L CB 0.831 43.013 42.059 0.205 0.000 1.224 136 L HN 0.649 nan 8.230 nan 0.000 0.429 137 N N 2.144 121.055 118.700 0.351 0.000 2.473 137 N HA 0.319 5.061 4.740 0.003 0.000 0.291 137 N C -0.465 175.183 175.510 0.231 0.000 1.083 137 N CA -0.306 52.911 53.050 0.279 0.000 0.951 137 N CB 0.663 39.338 38.487 0.313 0.000 1.164 137 N HN 0.490 nan 8.380 nan 0.000 0.480 138 N N 1.284 120.036 118.700 0.087 0.000 2.607 138 N HA -0.243 4.499 4.740 0.003 0.000 0.285 138 N C -1.420 174.153 175.510 0.105 0.000 1.151 138 N CA 0.535 53.599 53.050 0.024 0.000 0.749 138 N CB -1.259 37.257 38.487 0.047 0.000 0.923 138 N HN 0.390 nan 8.380 nan 0.000 0.552 139 F N -0.585 119.415 119.950 0.084 0.000 2.620 139 F HA 0.839 5.368 4.527 0.003 0.000 0.320 139 F C -0.745 175.245 175.800 0.317 0.000 1.069 139 F CA -1.465 56.574 58.000 0.065 0.000 0.953 139 F CB 1.285 40.133 39.000 -0.253 0.000 1.322 139 F HN 0.069 nan 8.300 nan 0.000 0.479 140 Y N 2.140 122.745 120.300 0.508 0.000 2.519 140 Y HA 0.568 5.120 4.550 0.003 0.000 0.336 140 Y C -2.873 173.348 175.900 0.535 0.000 1.089 140 Y CA -2.196 56.211 58.100 0.511 0.000 1.025 140 Y CB 2.635 41.265 38.460 0.283 0.000 1.318 140 Y HN 0.536 nan 8.280 nan 0.000 0.452 141 P HA 0.154 nan 4.420 nan 0.000 0.286 141 P C -0.012 177.218 177.300 -0.117 0.000 1.293 141 P CA 0.034 62.701 63.100 -0.723 0.000 0.770 141 P CB 1.103 32.495 31.700 -0.514 0.000 1.206 142 R N 0.205 120.476 120.500 -0.382 0.000 2.073 142 R HA -0.130 4.212 4.340 0.003 0.000 0.234 142 R C 0.259 176.540 176.300 -0.032 0.000 1.134 142 R CA 1.402 57.237 56.100 -0.441 0.000 0.952 142 R CB -1.232 28.637 30.300 -0.719 0.000 0.850 142 R HN 0.452 nan 8.270 nan 0.000 0.433 143 E N 0.072 120.216 120.200 -0.094 0.000 2.481 143 E HA 0.289 4.641 4.350 0.003 0.000 0.263 143 E C -0.797 175.778 176.600 -0.043 0.000 0.992 143 E CA 1.077 57.431 56.400 -0.076 0.000 0.938 143 E CB 0.787 30.416 29.700 -0.118 0.000 0.933 143 E HN 0.479 nan 8.360 nan 0.000 0.453 144 A N 2.664 125.443 122.820 -0.069 0.000 2.594 144 A HA 0.518 4.840 4.320 0.003 0.000 0.296 144 A C -1.313 176.211 177.584 -0.099 0.000 1.056 144 A CA -0.914 51.050 52.037 -0.122 0.000 0.693 144 A CB 1.414 20.205 19.000 -0.348 0.000 1.278 144 A HN 0.433 nan 8.150 nan 0.000 0.408 145 K N 2.289 122.625 120.400 -0.105 0.000 2.521 145 K HA 0.591 4.913 4.320 0.003 0.000 0.248 145 K C -1.319 175.220 176.600 -0.102 0.000 0.978 145 K CA -0.346 55.893 56.287 -0.081 0.000 0.947 145 K CB 1.209 33.669 32.500 -0.068 0.000 1.165 145 K HN 0.527 nan 8.250 nan 0.000 0.445 146 V N 3.790 123.648 119.914 -0.093 0.000 2.509 146 V HA 0.308 4.430 4.120 0.003 0.000 0.284 146 V C -0.267 175.749 176.094 -0.131 0.000 1.047 146 V CA -0.514 61.696 62.300 -0.150 0.000 0.952 146 V CB 1.384 33.126 31.823 -0.136 0.000 0.988 146 V HN 0.778 nan 8.190 nan 0.000 0.469 147 Q N 2.438 122.107 119.800 -0.219 0.000 2.271 147 Q HA 0.407 4.749 4.340 0.003 0.000 0.268 147 Q C -1.947 173.943 176.000 -0.183 0.000 1.021 147 Q CA -0.534 55.201 55.803 -0.113 0.000 0.802 147 Q CB 2.119 30.818 28.738 -0.065 0.000 1.282 147 Q HN 0.749 nan 8.270 nan 0.000 0.431 148 W N 2.955 124.268 121.300 0.021 0.000 2.496 148 W HA 0.516 5.178 4.660 0.003 0.000 0.327 148 W C -0.233 176.291 176.519 0.008 0.000 1.086 148 W CA -0.494 56.871 57.345 0.032 0.000 1.222 148 W CB 1.278 30.772 29.460 0.056 0.000 1.304 148 W HN 0.144 nan 8.180 nan 0.000 0.547 149 K N 2.837 123.390 120.400 0.256 0.000 2.507 149 K HA 0.500 4.822 4.320 0.003 0.000 0.251 149 K C -1.517 175.107 176.600 0.040 0.000 0.943 149 K CA -0.996 55.354 56.287 0.104 0.000 0.794 149 K CB 2.192 34.710 32.500 0.030 0.000 1.188 149 K HN 0.229 nan 8.250 nan 0.000 0.428 150 V N 3.049 122.933 119.914 -0.050 0.000 2.326 150 V HA 0.122 4.244 4.120 0.003 0.000 0.281 150 V C -0.262 175.738 176.094 -0.157 0.000 1.015 150 V CA -0.707 61.443 62.300 -0.250 0.000 0.823 150 V CB 0.776 32.399 31.823 -0.334 0.000 1.009 150 V HN 0.809 nan 8.190 nan 0.000 0.436 151 D N 4.290 124.575 120.400 -0.192 0.000 2.697 151 D HA -0.228 4.414 4.640 0.003 0.000 0.238 151 D C 1.061 177.327 176.300 -0.058 0.000 1.152 151 D CA 1.066 55.002 54.000 -0.107 0.000 0.666 151 D CB -0.882 39.875 40.800 -0.071 0.000 1.037 151 D HN 0.913 nan 8.370 nan 0.000 0.423 152 N N -2.272 116.395 118.700 -0.056 0.000 2.765 152 N HA -0.282 4.460 4.740 0.003 0.000 0.248 152 N C 0.149 175.651 175.510 -0.013 0.000 1.063 152 N CA 1.185 54.217 53.050 -0.031 0.000 0.862 152 N CB -0.579 37.890 38.487 -0.030 0.000 1.145 152 N HN 0.549 nan 8.380 nan 0.000 0.581 153 A N 1.045 123.860 122.820 -0.008 0.000 2.396 153 A HA 0.458 4.780 4.320 0.003 0.000 0.279 153 A C 0.413 178.008 177.584 0.019 0.000 1.165 153 A CA -0.259 51.782 52.037 0.006 0.000 0.824 153 A CB 0.276 19.284 19.000 0.014 0.000 1.100 153 A HN 0.246 nan 8.150 nan 0.000 0.516 154 L N 3.089 124.327 121.223 0.025 0.000 2.462 154 L HA 0.123 4.465 4.340 0.003 0.000 0.272 154 L C 0.758 177.661 176.870 0.056 0.000 1.166 154 L CA 0.443 55.309 54.840 0.043 0.000 0.880 154 L CB -0.042 42.035 42.059 0.030 0.000 1.142 154 L HN 0.586 nan 8.230 nan 0.000 0.473 155 Q N 1.756 121.615 119.800 0.098 0.000 2.260 155 Q HA 0.548 4.890 4.340 0.003 0.000 0.242 155 Q C -0.473 175.578 176.000 0.084 0.000 0.932 155 Q CA -0.248 55.609 55.803 0.091 0.000 0.891 155 Q CB 2.014 30.832 28.738 0.133 0.000 1.222 155 Q HN 0.641 nan 8.270 nan 0.000 0.453 156 S N -1.037 114.694 115.700 0.051 0.000 2.572 156 S HA 0.529 5.001 4.470 0.003 0.000 0.274 156 S C 0.247 174.864 174.600 0.028 0.000 1.150 156 S CA 0.300 58.526 58.200 0.045 0.000 0.944 156 S CB 1.084 64.304 63.200 0.033 0.000 1.071 156 S HN 0.847 nan 8.310 nan 0.000 0.479 157 G N 3.466 112.286 108.800 0.032 0.000 2.168 157 G HA2 -0.269 3.693 3.960 0.003 0.000 0.263 157 G HA3 -0.269 3.693 3.960 0.003 0.000 0.263 157 G C 0.168 175.069 174.900 0.003 0.000 0.977 157 G CA 0.739 45.850 45.100 0.019 0.000 0.659 157 G HN 0.959 nan 8.290 nan 0.000 0.533 158 N N -0.174 118.519 118.700 -0.011 0.000 2.282 158 N HA 0.320 5.062 4.740 0.003 0.000 0.240 158 N C 0.240 175.695 175.510 -0.091 0.000 1.182 158 N CA 0.576 53.596 53.050 -0.050 0.000 0.874 158 N CB 0.240 38.688 38.487 -0.066 0.000 1.126 158 N HN 0.848 nan 8.380 nan 0.000 0.516 159 S N -0.840 114.839 115.700 -0.036 0.000 2.568 159 S HA 0.629 5.101 4.470 0.003 0.000 0.293 159 S C -0.804 173.828 174.600 0.053 0.000 1.089 159 S CA -0.711 57.478 58.200 -0.018 0.000 0.945 159 S CB 2.467 65.716 63.200 0.082 0.000 1.077 159 S HN 0.139 nan 8.310 nan 0.000 0.485 160 Q N 0.293 120.138 119.800 0.074 0.000 2.423 160 Q HA 0.557 4.899 4.340 0.003 0.000 0.278 160 Q C -1.467 174.608 176.000 0.124 0.000 1.097 160 Q CA -0.652 55.200 55.803 0.082 0.000 0.809 160 Q CB 2.830 31.597 28.738 0.047 0.000 1.391 160 Q HN 0.840 nan 8.270 nan 0.000 0.428 161 E N 0.360 120.626 120.200 0.111 0.000 2.288 161 E HA 0.622 4.974 4.350 0.003 0.000 0.268 161 E C -1.689 174.973 176.600 0.104 0.000 0.885 161 E CA -0.366 56.110 56.400 0.126 0.000 0.767 161 E CB 2.213 31.983 29.700 0.118 0.000 1.220 161 E HN 0.376 nan 8.360 nan 0.000 0.427 162 S N 1.801 117.569 115.700 0.115 0.000 2.536 162 S HA 0.556 5.028 4.470 0.003 0.000 0.271 162 S C -1.742 172.929 174.600 0.119 0.000 1.134 162 S CA -0.593 57.668 58.200 0.101 0.000 0.897 162 S CB 1.410 64.661 63.200 0.086 0.000 1.094 162 S HN 0.267 nan 8.310 nan 0.000 0.473 163 V N 3.461 123.443 119.914 0.113 0.000 2.656 163 V HA 0.590 4.712 4.120 0.003 0.000 0.307 163 V C 0.582 176.749 176.094 0.121 0.000 1.051 163 V CA -0.855 61.522 62.300 0.129 0.000 0.893 163 V CB 1.841 33.740 31.823 0.127 0.000 0.999 163 V HN 1.006 nan 8.190 nan 0.000 0.426 164 T N 0.697 115.315 114.554 0.108 0.000 2.788 164 T HA 0.383 4.735 4.350 0.003 0.000 0.287 164 T C 0.045 174.822 174.700 0.128 0.000 1.007 164 T CA -0.639 61.514 62.100 0.088 0.000 1.005 164 T CB 0.861 69.746 68.868 0.028 0.000 1.012 164 T HN 0.596 nan 8.240 nan 0.000 0.530 165 E N 0.792 121.051 120.200 0.098 0.000 2.392 165 E HA 0.083 4.435 4.350 0.003 0.000 0.256 165 E C 0.347 176.786 176.600 -0.267 0.000 1.145 165 E CA -0.220 56.224 56.400 0.072 0.000 0.929 165 E CB 0.416 30.275 29.700 0.264 0.000 0.998 165 E HN 0.625 nan 8.360 nan 0.000 0.442 166 Q N 1.132 120.494 119.800 -0.729 0.000 2.286 166 Q HA -0.079 4.263 4.340 0.003 0.000 0.290 166 Q C -0.421 175.123 176.000 -0.760 0.000 1.049 166 Q CA 0.491 55.650 55.803 -1.075 0.000 0.923 166 Q CB 0.307 28.235 28.738 -1.350 0.000 1.183 166 Q HN 0.342 nan 8.270 nan 0.000 0.383 167 D N 0.307 120.417 120.400 -0.483 0.000 2.443 167 D HA -0.056 4.586 4.640 0.003 0.000 0.239 167 D C 0.967 177.145 176.300 -0.204 0.000 1.136 167 D CA 0.373 54.220 54.000 -0.254 0.000 0.879 167 D CB 0.835 41.526 40.800 -0.181 0.000 1.195 167 D HN 0.495 nan 8.370 nan 0.000 0.443 168 S N 2.847 118.518 115.700 -0.049 0.000 2.481 168 S HA -0.071 4.401 4.470 0.003 0.000 0.231 168 S C 1.286 175.891 174.600 0.009 0.000 0.996 168 S CA 0.619 58.849 58.200 0.050 0.000 0.942 168 S CB 0.027 63.301 63.200 0.123 0.000 0.768 168 S HN 0.466 nan 8.310 nan 0.000 0.520 169 K N 1.108 121.491 120.400 -0.028 0.000 2.161 169 K HA 0.054 4.376 4.320 0.003 0.000 0.205 169 K C 1.394 177.960 176.600 -0.056 0.000 1.035 169 K CA 1.139 57.409 56.287 -0.028 0.000 0.970 169 K CB -0.140 32.348 32.500 -0.019 0.000 0.866 169 K HN 0.518 nan 8.250 nan 0.000 0.461 170 D N -0.434 119.918 120.400 -0.081 0.000 2.349 170 D HA 0.035 4.677 4.640 0.003 0.000 0.214 170 D C -0.005 176.204 176.300 -0.151 0.000 1.063 170 D CA 0.153 54.096 54.000 -0.094 0.000 0.847 170 D CB 0.458 41.218 40.800 -0.067 0.000 0.933 170 D HN -0.082 nan 8.370 nan 0.000 0.513 171 S N -0.829 114.747 115.700 -0.206 0.000 3.476 171 S HA -0.177 4.295 4.470 0.003 0.000 0.309 171 S C 0.526 174.918 174.600 -0.345 0.000 1.222 171 S CA 1.070 59.086 58.200 -0.307 0.000 0.922 171 S CB -2.498 60.530 63.200 -0.287 0.000 1.023 171 S HN 0.856 nan 8.310 nan 0.000 0.591 172 T N -1.209 113.164 114.554 -0.300 0.000 2.912 172 T HA 0.748 5.100 4.350 0.003 0.000 0.280 172 T C -0.257 174.129 174.700 -0.524 0.000 0.989 172 T CA -0.637 61.307 62.100 -0.259 0.000 0.995 172 T CB 1.017 69.820 68.868 -0.109 0.000 1.077 172 T HN 0.172 nan 8.240 nan 0.000 0.531 173 Y N -0.521 119.543 120.300 -0.394 0.000 2.528 173 Y HA 0.646 5.198 4.550 0.003 0.000 0.335 173 Y C 0.573 176.002 175.900 -0.786 0.000 1.093 173 Y CA -0.893 56.866 58.100 -0.568 0.000 1.134 173 Y CB 2.339 40.386 38.460 -0.689 0.000 1.253 173 Y HN 0.747 nan 8.280 nan 0.000 0.478 174 S N 1.830 117.361 115.700 -0.283 0.000 2.568 174 S HA 0.697 5.169 4.470 0.003 0.000 0.293 174 S C -1.644 173.008 174.600 0.086 0.000 1.089 174 S CA -0.824 57.305 58.200 -0.118 0.000 0.945 174 S CB 1.900 65.105 63.200 0.009 0.000 1.077 174 S HN 0.576 nan 8.310 nan 0.000 0.485 175 L N 1.522 122.924 121.223 0.299 0.000 2.410 175 L HA 0.731 5.073 4.340 0.003 0.000 0.270 175 L C -0.794 176.217 176.870 0.234 0.000 0.983 175 L CA -0.155 54.860 54.840 0.291 0.000 0.822 175 L CB 2.020 44.320 42.059 0.401 0.000 1.285 175 L HN 0.661 nan 8.230 nan 0.000 0.409 176 S N 2.522 118.336 115.700 0.189 0.000 2.449 176 S HA 0.617 5.089 4.470 0.003 0.000 0.310 176 S C -0.867 173.854 174.600 0.203 0.000 1.096 176 S CA -0.364 57.950 58.200 0.189 0.000 1.095 176 S CB 1.327 64.612 63.200 0.142 0.000 1.007 176 S HN 0.657 nan 8.310 nan 0.000 0.474 177 S N 3.373 119.231 115.700 0.265 0.000 2.502 177 S HA 0.709 5.181 4.470 0.003 0.000 0.304 177 S C -0.971 173.920 174.600 0.485 0.000 1.097 177 S CA -0.408 58.003 58.200 0.352 0.000 1.045 177 S CB 1.267 64.687 63.200 0.367 0.000 1.019 177 S HN 0.687 nan 8.310 nan 0.000 0.481 178 T N 4.899 119.649 114.554 0.326 0.000 2.812 178 T HA 0.470 4.822 4.350 0.003 0.000 0.282 178 T C -1.017 173.610 174.700 -0.122 0.000 0.990 178 T CA -0.416 61.765 62.100 0.136 0.000 0.960 178 T CB 1.112 70.016 68.868 0.060 0.000 0.948 178 T HN 0.571 nan 8.240 nan 0.000 0.438 179 L N 3.877 124.787 121.223 -0.522 0.000 2.272 179 L HA 0.642 4.984 4.340 0.003 0.000 0.289 179 L C -0.372 176.251 176.870 -0.411 0.000 1.032 179 L CA 0.154 54.526 54.840 -0.780 0.000 0.810 179 L CB 1.173 42.239 42.059 -1.654 0.000 1.205 179 L HN 0.582 nan 8.230 nan 0.000 0.422 180 T N 6.259 120.655 114.554 -0.263 0.000 2.770 180 T HA 0.686 5.038 4.350 0.003 0.000 0.283 180 T C -0.712 173.914 174.700 -0.125 0.000 0.988 180 T CA -0.359 61.641 62.100 -0.167 0.000 0.957 180 T CB 1.016 69.818 68.868 -0.111 0.000 0.930 180 T HN 0.275 nan 8.240 nan 0.000 0.443 181 L N 2.615 123.777 121.223 -0.101 0.000 2.354 181 L HA 0.631 4.973 4.340 0.003 0.000 0.264 181 L C 0.625 177.480 176.870 -0.025 0.000 1.008 181 L CA -0.796 54.020 54.840 -0.039 0.000 0.819 181 L CB 2.033 44.107 42.059 0.025 0.000 1.339 181 L HN 0.787 nan 8.230 nan 0.000 0.420 182 S N 1.012 116.716 115.700 0.006 0.000 2.585 182 S HA 0.171 4.643 4.470 0.003 0.000 0.273 182 S C 1.141 175.780 174.600 0.064 0.000 1.339 182 S CA -0.132 58.079 58.200 0.019 0.000 1.028 182 S CB 0.613 63.826 63.200 0.023 0.000 0.906 182 S HN 0.699 nan 8.310 nan 0.000 0.528 183 K N 1.949 122.382 120.400 0.055 0.000 2.089 183 K HA -0.228 4.094 4.320 0.003 0.000 0.210 183 K C 2.176 178.867 176.600 0.152 0.000 1.048 183 K CA 1.651 58.003 56.287 0.109 0.000 0.926 183 K CB -1.044 31.495 32.500 0.065 0.000 0.714 183 K HN 0.813 nan 8.250 nan 0.000 0.448 184 A N 1.835 124.716 122.820 0.102 0.000 1.859 184 A HA -0.277 4.045 4.320 0.003 0.000 0.218 184 A C 1.718 179.379 177.584 0.128 0.000 1.209 184 A CA 2.493 54.588 52.037 0.096 0.000 0.639 184 A CB -1.057 17.983 19.000 0.067 0.000 0.835 184 A HN 0.551 nan 8.150 nan 0.000 0.450 185 D N -2.077 118.401 120.400 0.129 0.000 2.097 185 D HA -0.159 4.483 4.640 0.003 0.000 0.195 185 D C 1.737 178.172 176.300 0.224 0.000 0.989 185 D CA 1.620 55.710 54.000 0.151 0.000 0.827 185 D CB -0.493 40.352 40.800 0.075 0.000 0.966 185 D HN 0.616 nan 8.370 nan 0.000 0.456 186 Y N 1.250 121.618 120.300 0.113 0.000 2.241 186 Y HA -0.225 4.326 4.550 0.003 0.000 0.286 186 Y C 1.918 177.960 175.900 0.236 0.000 1.166 186 Y CA 1.396 59.597 58.100 0.168 0.000 1.203 186 Y CB 0.049 38.517 38.460 0.012 0.000 0.977 186 Y HN -0.143 nan 8.280 nan 0.000 0.529 187 E N 0.151 120.422 120.200 0.118 0.000 2.435 187 E HA -0.032 4.320 4.350 0.003 0.000 0.195 187 E C 1.514 178.133 176.600 0.032 0.000 1.029 187 E CA 0.790 57.210 56.400 0.034 0.000 0.865 187 E CB 0.013 29.777 29.700 0.108 0.000 0.833 187 E HN 0.463 nan 8.360 nan 0.000 0.510 188 K N -1.155 119.313 120.400 0.113 0.000 2.361 188 K HA 0.117 4.439 4.320 0.003 0.000 0.194 188 K C -0.148 176.418 176.600 -0.056 0.000 1.032 188 K CA 0.128 56.452 56.287 0.061 0.000 1.048 188 K CB 0.334 32.890 32.500 0.093 0.000 0.842 188 K HN 0.119 nan 8.250 nan 0.000 0.526 189 H N -1.208 117.819 119.070 -0.072 0.000 2.676 189 H HA 0.253 4.811 4.556 0.003 0.000 0.352 189 H C 0.630 175.849 175.328 -0.183 0.000 1.193 189 H CA -0.601 55.349 56.048 -0.162 0.000 1.243 189 H CB 1.679 31.285 29.762 -0.261 0.000 1.751 189 H HN -0.285 nan 8.280 nan 0.000 0.567 190 K N -0.102 120.204 120.400 -0.156 0.000 2.354 190 K HA 0.258 4.580 4.320 0.003 0.000 0.210 190 K C -0.699 175.788 176.600 -0.188 0.000 1.184 190 K CA 0.404 56.622 56.287 -0.114 0.000 0.880 190 K CB 0.372 32.820 32.500 -0.087 0.000 1.328 190 K HN 0.308 nan 8.250 nan 0.000 0.466 191 V N 3.190 122.916 119.914 -0.313 0.000 2.364 191 V HA 0.344 4.466 4.120 0.003 0.000 0.272 191 V C -1.030 174.758 176.094 -0.510 0.000 1.036 191 V CA -0.638 61.481 62.300 -0.301 0.000 0.880 191 V CB 0.462 32.179 31.823 -0.176 0.000 0.991 191 V HN 0.121 nan 8.190 nan 0.000 0.460 192 Y N 3.078 123.114 120.300 -0.440 0.000 2.328 192 Y HA 0.725 5.277 4.550 0.003 0.000 0.337 192 Y C 0.394 176.196 175.900 -0.163 0.000 0.966 192 Y CA -0.400 57.500 58.100 -0.333 0.000 1.136 192 Y CB 1.905 40.023 38.460 -0.569 0.000 1.170 192 Y HN 0.729 nan 8.280 nan 0.000 0.470 193 A N 2.335 125.247 122.820 0.153 0.000 2.414 193 A HA 0.684 5.006 4.320 0.003 0.000 0.306 193 A C -1.467 176.147 177.584 0.049 0.000 1.054 193 A CA -0.707 51.376 52.037 0.078 0.000 0.724 193 A CB 1.091 20.090 19.000 -0.001 0.000 1.267 193 A HN 0.832 nan 8.150 nan 0.000 0.418 194 c N 1.929 120.454 118.600 -0.125 0.000 2.369 194 c HA 0.768 5.340 4.570 0.003 0.000 0.322 194 c C -0.492 173.430 174.090 -0.280 0.000 1.258 194 c CA -0.262 55.815 56.329 -0.420 0.000 1.487 194 c CB 0.227 42.406 42.510 -0.552 0.000 2.165 194 c HN 0.908 nan 8.230 nan 0.000 0.483 195 E N 4.278 124.306 120.200 -0.287 0.000 2.224 195 E HA 0.679 5.031 4.350 0.003 0.000 0.265 195 E C -1.656 174.829 176.600 -0.191 0.000 0.878 195 E CA -0.357 55.932 56.400 -0.186 0.000 0.759 195 E CB 1.999 31.625 29.700 -0.124 0.000 1.164 195 E HN 0.609 nan 8.360 nan 0.000 0.414 196 V N 3.322 123.139 119.914 -0.162 0.000 2.638 196 V HA 0.440 4.562 4.120 0.003 0.000 0.306 196 V C -0.541 175.482 176.094 -0.119 0.000 1.052 196 V CA -0.627 61.578 62.300 -0.160 0.000 0.885 196 V CB 2.103 33.815 31.823 -0.185 0.000 0.999 196 V HN 0.790 nan 8.190 nan 0.000 0.424 197 T N 2.025 116.517 114.554 -0.105 0.000 2.841 197 T HA 0.792 5.144 4.350 0.003 0.000 0.283 197 T C -0.979 173.698 174.700 -0.038 0.000 1.000 197 T CA -0.722 61.337 62.100 -0.068 0.000 0.977 197 T CB 1.795 70.624 68.868 -0.066 0.000 0.979 197 T HN 0.881 nan 8.240 nan 0.000 0.446 198 H N 0.146 119.128 119.070 -0.146 0.000 3.112 198 H HA 0.297 4.855 4.556 0.003 0.000 0.347 198 H C 0.807 176.081 175.328 -0.090 0.000 1.188 198 H CA -0.553 55.401 56.048 -0.158 0.000 1.240 198 H CB 1.947 31.568 29.762 -0.235 0.000 1.920 198 H HN 0.639 nan 8.280 nan 0.000 0.535 199 Q N 2.426 121.901 119.800 -0.541 0.000 2.242 199 Q HA -0.166 4.176 4.340 0.003 0.000 0.211 199 Q C 1.515 177.465 176.000 -0.085 0.000 0.992 199 Q CA 2.219 57.839 55.803 -0.305 0.000 0.889 199 Q CB -0.284 28.236 28.738 -0.362 0.000 0.913 199 Q HN 0.878 nan 8.270 nan 0.000 0.422 200 G N -0.490 108.381 108.800 0.118 0.000 2.572 200 G HA2 0.068 4.029 3.960 0.003 0.000 0.216 200 G HA3 0.068 4.029 3.960 0.003 0.000 0.216 200 G C 0.263 175.236 174.900 0.122 0.000 1.133 200 G CA -0.140 45.093 45.100 0.222 0.000 0.791 200 G HN 0.172 nan 8.290 nan 0.000 0.538 201 L N 1.725 123.002 121.223 0.091 0.000 2.272 201 L HA 0.220 4.562 4.340 0.003 0.000 0.289 201 L C 1.700 178.573 176.870 0.006 0.000 1.032 201 L CA -0.561 54.298 54.840 0.031 0.000 0.810 201 L CB 1.931 43.995 42.059 0.009 0.000 1.205 201 L HN 0.161 nan 8.230 nan 0.000 0.422 202 S N 0.818 116.518 115.700 0.000 0.000 2.382 202 S HA -0.083 4.389 4.470 0.003 0.000 0.228 202 S C 0.771 175.362 174.600 -0.016 0.000 1.027 202 S CA 0.713 58.909 58.200 -0.007 0.000 0.991 202 S CB -0.243 62.954 63.200 -0.005 0.000 0.823 202 S HN 0.714 nan 8.310 nan 0.000 0.469 203 S N 0.310 115.998 115.700 -0.020 0.000 2.564 203 S HA 0.692 5.164 4.470 0.003 0.000 0.274 203 S C -3.428 171.151 174.600 -0.036 0.000 1.124 203 S CA -1.823 56.361 58.200 -0.028 0.000 0.869 203 S CB 0.997 64.181 63.200 -0.026 0.000 1.105 203 S HN -0.019 nan 8.310 nan 0.000 0.472 204 P HA 0.109 nan 4.420 nan 0.000 0.266 204 P C -1.030 176.232 177.300 -0.064 0.000 1.180 204 P CA -0.124 62.942 63.100 -0.057 0.000 0.765 204 P CB 0.249 31.915 31.700 -0.057 0.000 0.806 205 V N 3.275 123.139 119.914 -0.082 0.000 2.459 205 V HA 0.377 4.499 4.120 0.003 0.000 0.295 205 V C 0.138 176.169 176.094 -0.106 0.000 1.029 205 V CA -0.131 62.114 62.300 -0.092 0.000 0.874 205 V CB 2.031 33.790 31.823 -0.107 0.000 0.985 205 V HN 0.504 nan 8.190 nan 0.000 0.438 206 T N 5.422 119.920 114.554 -0.093 0.000 2.809 206 T HA 0.491 4.843 4.350 0.003 0.000 0.284 206 T C -0.515 174.136 174.700 -0.083 0.000 0.992 206 T CA -0.786 61.259 62.100 -0.092 0.000 0.957 206 T CB 1.130 69.956 68.868 -0.071 0.000 0.942 206 T HN 0.383 nan 8.240 nan 0.000 0.439 207 K N 2.283 122.630 120.400 -0.088 0.000 2.207 207 K HA 0.802 5.124 4.320 0.003 0.000 0.255 207 K C -0.120 176.486 176.600 0.010 0.000 0.941 207 K CA -0.647 55.608 56.287 -0.053 0.000 0.825 207 K CB 2.099 34.547 32.500 -0.086 0.000 1.119 207 K HN 0.813 nan 8.250 nan 0.000 0.430 208 S N 0.979 116.719 115.700 0.066 0.000 2.688 208 S HA 0.838 5.310 4.470 0.003 0.000 0.275 208 S C -1.078 173.669 174.600 0.246 0.000 1.175 208 S CA -0.872 57.397 58.200 0.114 0.000 0.818 208 S CB 1.283 64.495 63.200 0.019 0.000 1.157 208 S HN 0.533 nan 8.310 nan 0.000 0.482 209 F N -1.044 118.988 119.950 0.137 0.000 2.713 209 F HA 0.694 5.222 4.527 0.003 0.000 0.311 209 F C -1.715 174.188 175.800 0.173 0.000 1.141 209 F CA -1.042 57.038 58.000 0.133 0.000 0.939 209 F CB 0.986 40.069 39.000 0.137 0.000 1.325 209 F HN 0.575 nan 8.300 nan 0.000 0.453 210 N N 1.688 120.550 118.700 0.269 0.000 2.372 210 N HA 0.260 5.002 4.740 0.003 0.000 0.291 210 N C -1.104 174.614 175.510 0.348 0.000 1.024 210 N CA -0.771 52.377 53.050 0.163 0.000 0.873 210 N CB 2.442 40.992 38.487 0.104 0.000 1.206 210 N HN 0.661 nan 8.380 nan 0.000 0.486 211 R N 1.071 121.738 120.500 0.279 0.000 2.507 211 R HA 0.029 4.371 4.340 0.003 0.000 0.341 211 R C 0.912 177.335 176.300 0.205 0.000 0.960 211 R CA 1.012 57.298 56.100 0.309 0.000 1.032 211 R CB -0.571 29.781 30.300 0.087 0.000 0.933 211 R HN 0.928 nan 8.270 nan 0.000 0.418 212 G N 2.611 111.548 108.800 0.227 0.000 2.189 212 G HA2 -0.329 3.633 3.960 0.003 0.000 0.267 212 G HA3 -0.329 3.633 3.960 0.003 0.000 0.267 212 G C 0.092 175.060 174.900 0.114 0.000 0.975 212 G CA 0.702 45.888 45.100 0.144 0.000 0.644 212 G HN 0.650 nan 8.290 nan 0.000 0.537 213 E N 0.000 120.278 120.200 0.131 0.000 2.725 213 E HA 0.000 4.352 4.350 0.003 0.000 0.291 213 E CA 0.000 56.458 56.400 0.096 0.000 0.976 213 E CB 0.000 29.749 29.700 0.082 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440