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 3f2i_1_D DATA FIRST_RESID 2 DATA SEQUENCE ELYLIRHGIA EAQKTGIKDE ERELTQEGKQ KTEKVAYRLV KLGRQFDLIV DATA SEQUENCE TSPLIRARQT AEILLASGLS CQLEESNHLA PNGNIFNWLD YWLKPKNFPE DATA SEQUENCE NAQIAIVGHE PCLSNWTEIL LWGEAKDSLV LKKAGXIGLK LPEIGSPVGR DATA SEQUENCE SQXFWLTPPR YLLLE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.636 176.600 0.060 0.000 1.382 2 E CA 0.000 56.476 56.400 0.127 0.000 0.976 2 E CB 0.000 29.840 29.700 0.233 0.000 0.812 3 L N 2.972 124.152 121.223 -0.073 0.000 2.333 3 L HA 0.543 4.883 4.340 -0.000 0.000 0.280 3 L C -1.912 174.771 176.870 -0.310 0.000 1.004 3 L CA -0.409 54.399 54.840 -0.053 0.000 0.820 3 L CB 0.727 42.833 42.059 0.079 0.000 1.247 3 L HN 0.473 nan 8.230 nan 0.000 0.416 4 Y N 5.459 125.725 120.300 -0.058 0.000 2.328 4 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 4 Y C -0.776 174.987 175.900 -0.228 0.000 0.966 4 Y CA -0.599 57.416 58.100 -0.143 0.000 1.136 4 Y CB 1.636 39.974 38.460 -0.202 0.000 1.170 4 Y HN 0.398 nan 8.280 nan 0.000 0.470 5 L N 5.653 126.811 121.223 -0.109 0.000 2.280 5 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 5 L C -0.668 176.086 176.870 -0.194 0.000 1.023 5 L CA -0.090 54.639 54.840 -0.185 0.000 0.819 5 L CB 0.766 42.706 42.059 -0.199 0.000 1.212 5 L HN 0.493 nan 8.230 nan 0.000 0.420 6 I N 3.127 123.569 120.570 -0.214 0.000 2.389 6 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 6 I C 0.143 176.116 176.117 -0.241 0.000 0.999 6 I CA -0.698 60.479 61.300 -0.205 0.000 1.129 6 I CB 1.627 39.528 38.000 -0.165 0.000 1.288 6 I HN 0.589 nan 8.210 nan 0.000 0.444 7 R N 4.959 125.301 120.500 -0.263 0.000 2.441 7 R HA 0.229 4.569 4.340 -0.000 0.000 0.284 7 R C -0.078 176.015 176.300 -0.345 0.000 1.070 7 R CA -0.535 55.356 56.100 -0.349 0.000 1.047 7 R CB 0.646 30.721 30.300 -0.375 0.000 1.016 7 R HN 0.692 nan 8.270 nan 0.000 0.477 8 H N 1.158 120.067 119.070 -0.269 0.000 2.895 8 H HA 0.202 4.758 4.556 -0.000 0.000 0.371 8 H C 0.475 175.712 175.328 -0.151 0.000 1.219 8 H CA 0.052 55.967 56.048 -0.221 0.000 1.431 8 H CB 0.261 29.853 29.762 -0.283 0.000 1.414 8 H HN 0.716 nan 8.280 nan 0.000 0.617 9 G N 0.485 109.325 108.800 0.066 0.000 2.621 9 G HA2 0.308 4.268 3.960 -0.000 0.000 0.271 9 G HA3 0.308 4.268 3.960 -0.000 0.000 0.271 9 G C -0.105 174.864 174.900 0.115 0.000 1.236 9 G CA -0.925 44.191 45.100 0.027 0.000 0.958 9 G HN 0.775 nan 8.290 nan 0.000 0.512 10 I N 1.176 121.766 120.570 0.034 0.000 2.662 10 I HA 0.221 4.390 4.170 -0.000 0.000 0.285 10 I C 0.993 177.139 176.117 0.048 0.000 1.161 10 I CA 0.115 61.438 61.300 0.038 0.000 1.415 10 I CB 0.303 38.302 38.000 -0.001 0.000 1.385 10 I HN 0.446 nan 8.210 nan 0.000 0.552 11 A N 6.673 129.530 122.820 0.060 0.000 2.288 11 A HA 0.497 4.817 4.320 -0.000 0.000 0.328 11 A C -0.040 177.546 177.584 0.004 0.000 1.123 11 A CA -0.750 51.295 52.037 0.013 0.000 0.861 11 A CB 0.722 19.704 19.000 -0.029 0.000 1.272 11 A HN 0.615 nan 8.150 nan 0.000 0.490 12 E N 0.445 120.639 120.200 -0.010 0.000 2.534 12 E HA 0.195 4.545 4.350 -0.000 0.000 0.264 12 E C 0.635 177.231 176.600 -0.007 0.000 0.981 12 E CA 0.641 57.035 56.400 -0.010 0.000 0.948 12 E CB 0.443 30.134 29.700 -0.015 0.000 0.934 12 E HN 0.727 nan 8.360 nan 0.000 0.459 13 A N 4.068 126.884 122.820 -0.006 0.000 2.425 13 A HA 0.006 4.326 4.320 -0.000 0.000 0.242 13 A C 0.421 178.000 177.584 -0.008 0.000 1.077 13 A CA -0.390 51.644 52.037 -0.005 0.000 0.781 13 A CB 0.295 19.291 19.000 -0.006 0.000 1.020 13 A HN 0.462 nan 8.150 nan 0.000 0.494 14 Q N 0.947 120.743 119.800 -0.007 0.000 2.269 14 Q HA 0.058 4.398 4.340 -0.000 0.000 0.300 14 Q C -0.119 175.875 176.000 -0.010 0.000 1.070 14 Q CA 0.999 56.796 55.803 -0.009 0.000 0.957 14 Q CB 0.480 29.214 28.738 -0.008 0.000 1.131 14 Q HN 0.625 nan 8.270 nan 0.000 0.377 15 K N 1.473 121.866 120.400 -0.011 0.000 2.422 15 K HA 0.312 4.632 4.320 -0.000 0.000 0.251 15 K C -0.876 175.718 176.600 -0.010 0.000 0.933 15 K CA -0.510 55.771 56.287 -0.010 0.000 0.798 15 K CB 1.488 33.982 32.500 -0.010 0.000 1.238 15 K HN 0.427 nan 8.250 nan 0.000 0.428 16 T N 1.908 116.456 114.554 -0.009 0.000 2.871 16 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 16 T C 0.974 175.668 174.700 -0.009 0.000 0.998 16 T CA 1.313 63.407 62.100 -0.009 0.000 1.162 16 T CB 0.539 69.402 68.868 -0.008 0.000 0.947 16 T HN 0.911 nan 8.240 nan 0.000 0.536 17 G N 3.482 112.276 108.800 -0.010 0.000 3.642 17 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.205 17 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.205 17 G C 0.276 175.169 174.900 -0.012 0.000 1.526 17 G CA -0.268 44.826 45.100 -0.010 0.000 1.097 17 G HN 1.044 nan 8.290 nan 0.000 0.596 18 I N 0.946 121.508 120.570 -0.013 0.000 2.648 18 I HA 0.511 4.681 4.170 -0.000 0.000 0.284 18 I C 0.431 176.538 176.117 -0.018 0.000 1.153 18 I CA -0.417 60.873 61.300 -0.015 0.000 1.426 18 I CB 0.508 38.498 38.000 -0.016 0.000 1.381 18 I HN 0.175 nan 8.210 nan 0.000 0.571 19 K N 4.498 124.886 120.400 -0.020 0.000 2.295 19 K HA -0.008 4.312 4.320 -0.000 0.000 0.270 19 K C 0.995 177.577 176.600 -0.030 0.000 1.011 19 K CA -0.237 56.035 56.287 -0.024 0.000 0.953 19 K CB 0.789 33.273 32.500 -0.026 0.000 0.956 19 K HN 0.728 nan 8.250 nan 0.000 0.477 20 D N 2.630 123.011 120.400 -0.032 0.000 2.182 20 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 20 D C 0.585 176.855 176.300 -0.050 0.000 0.986 20 D CA 1.527 55.505 54.000 -0.037 0.000 0.847 20 D CB 0.504 41.282 40.800 -0.037 0.000 0.942 20 D HN 0.507 nan 8.370 nan 0.000 0.467 21 E N 0.592 120.760 120.200 -0.053 0.000 2.204 21 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 21 E C 1.584 178.154 176.600 -0.051 0.000 0.989 21 E CA 0.691 57.054 56.400 -0.060 0.000 0.824 21 E CB -0.109 29.556 29.700 -0.059 0.000 0.756 21 E HN 0.495 nan 8.360 nan 0.000 0.477 22 E N 0.202 120.377 120.200 -0.042 0.000 2.479 22 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 22 E C 0.135 176.711 176.600 -0.040 0.000 1.049 22 E CA -0.289 56.089 56.400 -0.037 0.000 0.870 22 E CB 0.217 29.901 29.700 -0.028 0.000 0.944 22 E HN 0.011 nan 8.360 nan 0.000 0.492 23 R N 2.074 122.545 120.500 -0.049 0.000 2.484 23 R HA 0.004 4.344 4.340 -0.000 0.000 0.293 23 R C -0.129 176.134 176.300 -0.062 0.000 1.023 23 R CA 0.657 56.727 56.100 -0.050 0.000 1.037 23 R CB 0.350 30.618 30.300 -0.054 0.000 0.951 23 R HN 0.095 nan 8.270 nan 0.000 0.418 24 E N 3.203 123.376 120.200 -0.045 0.000 2.232 24 E HA 0.232 4.582 4.350 -0.000 0.000 0.264 24 E C -0.320 176.258 176.600 -0.036 0.000 0.973 24 E CA -0.958 55.416 56.400 -0.044 0.000 0.849 24 E CB 1.298 30.980 29.700 -0.030 0.000 1.198 24 E HN 0.358 nan 8.360 nan 0.000 0.407 25 L N 1.749 122.953 121.223 -0.031 0.000 2.485 25 L HA 0.059 4.399 4.340 -0.000 0.000 0.275 25 L C 0.996 177.859 176.870 -0.011 0.000 1.207 25 L CA 0.002 54.833 54.840 -0.015 0.000 0.855 25 L CB -0.102 41.952 42.059 -0.009 0.000 1.114 25 L HN 0.694 nan 8.230 nan 0.000 0.485 26 T N -1.255 113.295 114.554 -0.006 0.000 2.824 26 T HA 0.101 4.451 4.350 -0.000 0.000 0.277 26 T C 0.960 175.655 174.700 -0.008 0.000 0.975 26 T CA -0.766 61.329 62.100 -0.008 0.000 0.966 26 T CB 1.204 70.068 68.868 -0.007 0.000 1.054 26 T HN 0.644 nan 8.240 nan 0.000 0.533 27 Q N 0.818 120.613 119.800 -0.009 0.000 2.096 27 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 27 Q C 1.839 177.833 176.000 -0.010 0.000 0.982 27 Q CA 2.226 58.024 55.803 -0.009 0.000 0.850 27 Q CB -0.859 27.873 28.738 -0.010 0.000 0.901 27 Q HN 0.977 nan 8.270 nan 0.000 0.422 28 E N 0.722 120.915 120.200 -0.011 0.000 2.077 28 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 28 E C 2.038 178.630 176.600 -0.013 0.000 0.989 28 E CA 1.190 57.582 56.400 -0.014 0.000 0.800 28 E CB -0.433 29.258 29.700 -0.015 0.000 0.746 28 E HN 0.528 nan 8.360 nan 0.000 0.452 29 G N 1.147 109.941 108.800 -0.009 0.000 2.418 29 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 29 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 29 G C 1.559 176.456 174.900 -0.005 0.000 1.158 29 G CA 0.842 45.938 45.100 -0.006 0.000 0.771 29 G HN 0.188 nan 8.290 nan 0.000 0.545 30 K N -0.091 120.306 120.400 -0.004 0.000 2.026 30 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 30 K C 2.564 179.162 176.600 -0.003 0.000 1.048 30 K CA 1.376 57.662 56.287 -0.002 0.000 0.929 30 K CB -0.221 32.278 32.500 -0.003 0.000 0.713 30 K HN 0.413 nan 8.250 nan 0.000 0.439 31 Q N 1.521 121.317 119.800 -0.008 0.000 2.050 31 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 31 Q C 2.113 178.107 176.000 -0.009 0.000 0.980 31 Q CA 1.725 57.522 55.803 -0.011 0.000 0.840 31 Q CB 0.042 28.771 28.738 -0.016 0.000 0.898 31 Q HN 0.141 nan 8.270 nan 0.000 0.424 32 K N -0.721 119.672 120.400 -0.013 0.000 2.026 32 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 32 K C 2.004 178.600 176.600 -0.007 0.000 1.048 32 K CA 1.849 58.128 56.287 -0.015 0.000 0.929 32 K CB -0.064 32.421 32.500 -0.025 0.000 0.713 32 K HN 0.220 nan 8.250 nan 0.000 0.439 33 T N 0.992 115.542 114.554 -0.006 0.000 2.788 33 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 33 T C 1.390 176.103 174.700 0.021 0.000 1.044 33 T CA 1.534 63.634 62.100 0.001 0.000 1.139 33 T CB -0.163 68.705 68.868 -0.001 0.000 0.867 33 T HN 0.382 nan 8.240 nan 0.000 0.454 34 E N 0.609 120.823 120.200 0.023 0.000 2.077 34 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 34 E C 2.329 178.971 176.600 0.069 0.000 0.989 34 E CA 0.938 57.363 56.400 0.042 0.000 0.800 34 E CB -0.052 29.663 29.700 0.025 0.000 0.746 34 E HN 0.182 nan 8.360 nan 0.000 0.452 35 K N 0.414 120.840 120.400 0.044 0.000 2.057 35 K HA -0.108 4.211 4.320 -0.000 0.000 0.207 35 K C 1.982 178.646 176.600 0.107 0.000 1.049 35 K CA 0.676 56.999 56.287 0.060 0.000 0.931 35 K CB -0.484 32.028 32.500 0.019 0.000 0.714 35 K HN -0.043 nan 8.250 nan 0.000 0.440 36 V N 0.706 120.660 119.914 0.067 0.000 2.295 36 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 36 V C 2.202 178.344 176.094 0.081 0.000 1.049 36 V CA 2.051 64.388 62.300 0.062 0.000 1.024 36 V CB -0.803 31.029 31.823 0.016 0.000 0.648 36 V HN 0.391 nan 8.190 nan 0.000 0.447 37 A N -0.939 121.928 122.820 0.078 0.000 1.883 37 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 37 A C 2.168 179.792 177.584 0.068 0.000 1.186 37 A CA 2.234 54.311 52.037 0.067 0.000 0.624 37 A CB -0.860 18.180 19.000 0.066 0.000 0.822 37 A HN 0.654 nan 8.150 nan 0.000 0.444 38 Y N 0.392 120.695 120.300 0.004 0.000 2.128 38 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 38 Y C 2.527 178.432 175.900 0.008 0.000 1.154 38 Y CA 2.508 60.609 58.100 0.002 0.000 1.149 38 Y CB -0.227 38.235 38.460 0.004 0.000 0.976 38 Y HN 0.286 nan 8.280 nan 0.000 0.505 39 R N 0.735 121.334 120.500 0.165 0.000 2.073 39 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 39 R C 2.192 178.498 176.300 0.011 0.000 1.134 39 R CA 2.002 58.163 56.100 0.102 0.000 0.952 39 R CB -1.061 29.338 30.300 0.165 0.000 0.850 39 R HN 0.542 nan 8.270 nan 0.000 0.433 40 L N -0.424 120.816 121.223 0.028 0.000 2.042 40 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 40 L C 2.323 179.126 176.870 -0.111 0.000 1.076 40 L CA 1.396 56.240 54.840 0.007 0.000 0.749 40 L CB -0.590 41.465 42.059 -0.008 0.000 0.893 40 L HN 0.060 nan 8.230 nan 0.000 0.432 41 V N -0.298 119.509 119.914 -0.178 0.000 2.295 41 V HA -0.260 3.859 4.120 -0.000 0.000 0.246 41 V C 2.564 178.520 176.094 -0.230 0.000 1.049 41 V CA 1.558 63.719 62.300 -0.231 0.000 1.024 41 V CB -0.552 31.107 31.823 -0.273 0.000 0.648 41 V HN 0.405 nan 8.190 nan 0.000 0.447 42 K N 0.254 120.484 120.400 -0.283 0.000 2.152 42 K HA -0.068 4.251 4.320 -0.000 0.000 0.206 42 K C 1.869 178.400 176.600 -0.115 0.000 1.048 42 K CA 1.232 57.389 56.287 -0.215 0.000 0.933 42 K CB -0.707 31.673 32.500 -0.200 0.000 0.721 42 K HN 0.407 nan 8.250 nan 0.000 0.447 43 L N 0.196 121.368 121.223 -0.085 0.000 2.622 43 L HA 0.019 4.359 4.340 -0.000 0.000 0.233 43 L C 1.031 177.853 176.870 -0.081 0.000 1.156 43 L CA 0.530 55.335 54.840 -0.059 0.000 0.866 43 L CB -0.616 41.435 42.059 -0.013 0.000 0.980 43 L HN 0.405 nan 8.230 nan 0.000 0.448 44 G N 0.053 108.788 108.800 -0.107 0.000 2.143 44 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 44 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 44 G C 0.299 175.117 174.900 -0.137 0.000 0.991 44 G CA -0.230 44.803 45.100 -0.112 0.000 0.689 44 G HN 0.208 nan 8.290 nan 0.000 0.522 45 R N -0.006 120.390 120.500 -0.174 0.000 2.539 45 R HA 0.566 4.906 4.340 -0.000 0.000 0.275 45 R C 0.601 176.632 176.300 -0.448 0.000 1.077 45 R CA 0.375 56.308 56.100 -0.278 0.000 1.097 45 R CB 1.102 31.230 30.300 -0.286 0.000 1.018 45 R HN 0.808 nan 8.270 nan 0.000 0.483 46 Q N 0.282 119.738 119.800 -0.573 0.000 2.522 46 Q HA 0.579 4.919 4.340 -0.000 0.000 0.285 46 Q C -1.749 173.907 176.000 -0.574 0.000 0.982 46 Q CA -0.651 54.801 55.803 -0.586 0.000 0.805 46 Q CB 1.121 29.715 28.738 -0.241 0.000 1.457 46 Q HN 0.287 nan 8.270 nan 0.000 0.394 47 F N 0.928 120.861 119.950 -0.028 0.000 2.556 47 F HA 0.416 4.943 4.527 -0.000 0.000 0.314 47 F C 0.277 176.090 175.800 0.022 0.000 1.106 47 F CA -1.189 56.813 58.000 0.003 0.000 0.911 47 F CB 1.971 40.973 39.000 0.004 0.000 1.190 47 F HN 0.647 nan 8.300 nan 0.000 0.448 48 D N 1.199 121.727 120.400 0.213 0.000 2.219 48 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 48 D C 0.240 176.635 176.300 0.158 0.000 0.970 48 D CA 1.470 55.553 54.000 0.137 0.000 0.851 48 D CB 0.486 41.339 40.800 0.088 0.000 0.943 48 D HN 0.298 nan 8.370 nan 0.000 0.488 49 L N -0.357 120.972 121.223 0.177 0.000 2.556 49 L HA 0.393 4.732 4.340 -0.000 0.000 0.257 49 L C -1.984 174.983 176.870 0.162 0.000 0.955 49 L CA -0.600 54.353 54.840 0.189 0.000 0.850 49 L CB 2.328 44.532 42.059 0.241 0.000 1.398 49 L HN -0.249 nan 8.230 nan 0.000 0.412 50 I N 4.373 125.031 120.570 0.147 0.000 2.406 50 I HA 0.573 4.743 4.170 -0.000 0.000 0.290 50 I C -0.832 175.333 176.117 0.080 0.000 0.999 50 I CA -0.979 60.360 61.300 0.064 0.000 1.124 50 I CB 1.949 39.991 38.000 0.071 0.000 1.289 50 I HN 0.304 nan 8.210 nan 0.000 0.441 51 V N 4.421 124.350 119.914 0.025 0.000 2.513 51 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 51 V C 0.003 176.053 176.094 -0.074 0.000 1.035 51 V CA -0.439 61.863 62.300 0.004 0.000 0.889 51 V CB 1.815 33.582 31.823 -0.094 0.000 0.988 51 V HN 0.789 nan 8.190 nan 0.000 0.440 52 T N 2.023 116.547 114.554 -0.051 0.000 2.903 52 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 52 T C -0.170 174.496 174.700 -0.057 0.000 1.093 52 T CA -0.250 61.807 62.100 -0.072 0.000 1.002 52 T CB 1.822 70.665 68.868 -0.042 0.000 1.127 52 T HN 0.924 nan 8.240 nan 0.000 0.488 53 S N 3.319 118.983 115.700 -0.061 0.000 2.573 53 S HA 0.255 4.725 4.470 -0.000 0.000 0.277 53 S C -1.264 173.347 174.600 0.018 0.000 1.346 53 S CA -0.911 57.292 58.200 0.006 0.000 1.034 53 S CB 0.615 63.909 63.200 0.156 0.000 0.879 53 S HN 0.661 nan 8.310 nan 0.000 0.528 54 P HA 0.080 nan 4.420 nan 0.000 0.236 54 P C -0.009 177.296 177.300 0.007 0.000 1.177 54 P CA 0.087 63.192 63.100 0.008 0.000 0.773 54 P CB -0.049 31.651 31.700 0.000 0.000 0.878 55 L N 0.572 121.814 121.223 0.031 0.000 2.455 55 L HA 0.006 4.345 4.340 -0.000 0.000 0.272 55 L C 2.188 179.051 176.870 -0.012 0.000 1.174 55 L CA 0.237 55.087 54.840 0.016 0.000 0.869 55 L CB -0.469 41.631 42.059 0.069 0.000 1.130 55 L HN -0.172 nan 8.230 nan 0.000 0.474 56 I N 2.919 123.469 120.570 -0.033 0.000 2.185 56 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 56 I C 2.444 178.517 176.117 -0.074 0.000 1.088 56 I CA 1.688 62.962 61.300 -0.044 0.000 1.347 56 I CB -0.285 37.691 38.000 -0.040 0.000 1.041 56 I HN 0.694 nan 8.210 nan 0.000 0.415 57 R N 0.361 120.783 120.500 -0.129 0.000 2.113 57 R HA -0.235 4.105 4.340 -0.000 0.000 0.244 57 R C 2.269 178.457 176.300 -0.188 0.000 1.142 57 R CA 1.844 57.806 56.100 -0.230 0.000 0.953 57 R CB -0.887 29.075 30.300 -0.564 0.000 0.860 57 R HN 0.560 nan 8.270 nan 0.000 0.438 58 A N 0.975 123.683 122.820 -0.187 0.000 1.872 58 A HA -0.110 4.209 4.320 -0.000 0.000 0.214 58 A C 2.149 179.691 177.584 -0.070 0.000 1.187 58 A CA 0.946 52.903 52.037 -0.134 0.000 0.614 58 A CB -0.327 18.567 19.000 -0.177 0.000 0.826 58 A HN 0.200 nan 8.150 nan 0.000 0.442 59 R N -0.414 120.057 120.500 -0.049 0.000 2.083 59 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 59 R C 2.486 178.775 176.300 -0.018 0.000 1.137 59 R CA 1.933 58.018 56.100 -0.024 0.000 0.951 59 R CB -0.355 29.938 30.300 -0.013 0.000 0.851 59 R HN 0.681 nan 8.270 nan 0.000 0.434 60 Q N -0.717 119.068 119.800 -0.025 0.000 2.124 60 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 60 Q C 1.985 177.980 176.000 -0.008 0.000 0.977 60 Q CA 1.779 57.573 55.803 -0.015 0.000 0.850 60 Q CB -0.007 28.718 28.738 -0.020 0.000 0.901 60 Q HN 0.336 nan 8.270 nan 0.000 0.429 61 T N 0.849 115.394 114.554 -0.015 0.000 2.737 61 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 61 T C 1.935 176.633 174.700 -0.003 0.000 1.038 61 T CA 1.213 63.309 62.100 -0.008 0.000 1.144 61 T CB -0.277 68.584 68.868 -0.012 0.000 0.866 61 T HN 0.398 nan 8.240 nan 0.000 0.434 62 A N 1.695 124.508 122.820 -0.011 0.000 1.902 62 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 62 A C 2.172 179.771 177.584 0.026 0.000 1.181 62 A CA 1.653 53.692 52.037 0.004 0.000 0.623 62 A CB -0.545 18.453 19.000 -0.004 0.000 0.818 62 A HN 0.595 nan 8.150 nan 0.000 0.443 63 E N -0.408 119.804 120.200 0.020 0.000 2.110 63 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 63 E C 1.830 178.448 176.600 0.030 0.000 0.988 63 E CA 1.108 57.524 56.400 0.027 0.000 0.804 63 E CB -0.286 29.425 29.700 0.019 0.000 0.745 63 E HN 0.709 nan 8.360 nan 0.000 0.458 64 I N 0.984 121.570 120.570 0.026 0.000 2.315 64 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 64 I C 2.259 178.402 176.117 0.042 0.000 1.117 64 I CA 0.919 62.237 61.300 0.030 0.000 1.404 64 I CB -0.114 37.900 38.000 0.024 0.000 1.071 64 I HN 0.111 nan 8.210 nan 0.000 0.419 65 L N 0.010 121.264 121.223 0.052 0.000 2.046 65 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 65 L C 2.488 179.402 176.870 0.073 0.000 1.077 65 L CA 1.300 56.186 54.840 0.077 0.000 0.747 65 L CB -0.524 41.606 42.059 0.119 0.000 0.896 65 L HN 0.255 nan 8.230 nan 0.000 0.432 66 L N -0.361 120.903 121.223 0.069 0.000 2.046 66 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 66 L C 2.856 179.752 176.870 0.043 0.000 1.077 66 L CA 1.146 56.024 54.840 0.062 0.000 0.747 66 L CB -0.726 41.369 42.059 0.060 0.000 0.896 66 L HN 0.231 nan 8.230 nan 0.000 0.432 67 A N -0.055 122.789 122.820 0.039 0.000 2.019 67 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 67 A C 2.472 180.077 177.584 0.034 0.000 1.164 67 A CA 1.741 53.799 52.037 0.034 0.000 0.644 67 A CB -0.597 18.423 19.000 0.033 0.000 0.805 67 A HN 0.519 nan 8.150 nan 0.000 0.449 68 S N -1.721 114.001 115.700 0.036 0.000 2.515 68 S HA 0.311 4.781 4.470 -0.000 0.000 0.231 68 S C 1.449 176.048 174.600 -0.002 0.000 0.987 68 S CA 1.232 59.451 58.200 0.032 0.000 0.936 68 S CB -0.401 62.819 63.200 0.035 0.000 0.766 68 S HN 1.948 nan 8.310 nan 0.000 0.528 69 G N 0.307 109.105 108.800 -0.003 0.000 2.141 69 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.231 69 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.231 69 G C 0.422 175.288 174.900 -0.056 0.000 0.984 69 G CA 0.230 45.317 45.100 -0.022 0.000 0.660 69 G HN 0.414 nan 8.290 nan 0.000 0.525 70 L N 0.544 121.730 121.223 -0.062 0.000 2.083 70 L HA 0.394 4.734 4.340 -0.000 0.000 0.209 70 L C 1.585 178.397 176.870 -0.097 0.000 1.083 70 L CA 2.394 57.140 54.840 -0.157 0.000 0.752 70 L CB -0.449 41.536 42.059 -0.123 0.000 0.899 70 L HN 0.564 nan 8.230 nan 0.000 0.433 71 S N -3.851 111.870 115.700 0.035 0.000 2.638 71 S HA 0.334 4.803 4.470 -0.000 0.000 0.274 71 S C -0.041 174.603 174.600 0.073 0.000 1.157 71 S CA -0.452 57.801 58.200 0.089 0.000 0.826 71 S CB 1.234 64.554 63.200 0.201 0.000 1.139 71 S HN 0.055 nan 8.310 nan 0.000 0.474 72 C N 1.325 120.672 119.300 0.078 0.000 3.491 72 C HA 0.509 4.969 4.460 -0.000 0.000 0.298 72 C C -0.036 175.002 174.990 0.080 0.000 1.424 72 C CA -0.322 58.736 59.018 0.066 0.000 1.772 72 C CB -0.571 27.200 27.740 0.052 0.000 2.447 72 C HN 0.639 nan 8.230 nan 0.000 0.670 73 Q N 0.932 120.794 119.800 0.103 0.000 2.356 73 Q HA 0.641 4.981 4.340 -0.000 0.000 0.270 73 Q C -1.519 174.558 176.000 0.127 0.000 1.058 73 Q CA -0.289 55.583 55.803 0.115 0.000 0.802 73 Q CB 2.918 31.736 28.738 0.134 0.000 1.303 73 Q HN 0.267 nan 8.270 nan 0.000 0.444 74 L N 1.696 122.991 121.223 0.119 0.000 2.381 74 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 74 L C -1.265 175.687 176.870 0.137 0.000 0.997 74 L CA -0.146 54.764 54.840 0.116 0.000 0.818 74 L CB 2.124 44.234 42.059 0.085 0.000 1.310 74 L HN 0.714 nan 8.230 nan 0.000 0.416 75 E N 2.665 122.957 120.200 0.153 0.000 2.321 75 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 75 E C -1.764 174.919 176.600 0.140 0.000 0.902 75 E CA -0.601 55.910 56.400 0.185 0.000 0.758 75 E CB 1.707 31.592 29.700 0.308 0.000 1.213 75 E HN 0.734 nan 8.360 nan 0.000 0.426 76 E N 2.073 122.345 120.200 0.120 0.000 2.202 76 E HA 0.592 4.942 4.350 -0.000 0.000 0.272 76 E C -1.131 175.524 176.600 0.093 0.000 0.951 76 E CA -0.911 55.533 56.400 0.074 0.000 0.813 76 E CB 2.070 31.800 29.700 0.050 0.000 1.151 76 E HN 0.209 nan 8.360 nan 0.000 0.398 77 S N 1.488 117.214 115.700 0.043 0.000 2.575 77 S HA 0.234 4.704 4.470 -0.000 0.000 0.278 77 S C -0.186 174.424 174.600 0.018 0.000 1.139 77 S CA -0.717 57.517 58.200 0.056 0.000 0.954 77 S CB 0.969 64.184 63.200 0.024 0.000 1.054 77 S HN 0.707 nan 8.310 nan 0.000 0.483 78 N N 1.932 120.622 118.700 -0.016 0.000 2.453 78 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 78 N C 0.987 176.495 175.510 -0.004 0.000 1.041 78 N CA 0.726 53.753 53.050 -0.038 0.000 0.900 78 N CB -0.144 38.303 38.487 -0.066 0.000 0.961 78 N HN 0.678 nan 8.380 nan 0.000 0.443 79 H N -0.275 118.870 119.070 0.127 0.000 2.457 79 H HA -0.045 4.511 4.556 -0.000 0.000 0.297 79 H C 1.109 176.495 175.328 0.096 0.000 1.092 79 H CA 0.695 56.875 56.048 0.220 0.000 1.309 79 H CB 0.282 30.286 29.762 0.404 0.000 1.382 79 H HN 0.100 nan 8.280 nan 0.000 0.535 80 L N 0.166 121.406 121.223 0.027 0.000 2.558 80 L HA 0.209 4.549 4.340 -0.000 0.000 0.225 80 L C 1.228 178.031 176.870 -0.110 0.000 1.128 80 L CA 0.163 54.885 54.840 -0.198 0.000 0.868 80 L CB -0.707 41.211 42.059 -0.236 0.000 1.006 80 L HN 0.155 nan 8.230 nan 0.000 0.454 81 A N -0.003 122.785 122.820 -0.054 0.000 2.386 81 A HA 0.305 4.625 4.320 -0.000 0.000 0.246 81 A C -1.117 176.372 177.584 -0.159 0.000 1.089 81 A CA -0.657 51.318 52.037 -0.105 0.000 0.790 81 A CB -0.417 18.535 19.000 -0.080 0.000 1.042 81 A HN 0.120 nan 8.150 nan 0.000 0.497 82 P HA -0.173 nan 4.420 nan 0.000 0.218 82 P C 0.655 177.898 177.300 -0.095 0.000 1.146 82 P CA 1.937 64.898 63.100 -0.233 0.000 0.813 82 P CB -0.150 31.375 31.700 -0.292 0.000 0.778 83 N N -1.921 116.747 118.700 -0.053 0.000 2.268 83 N HA 0.123 4.863 4.740 -0.000 0.000 0.204 83 N C 0.899 176.460 175.510 0.086 0.000 1.124 83 N CA -0.375 52.684 53.050 0.015 0.000 0.838 83 N CB 0.062 38.553 38.487 0.007 0.000 0.994 83 N HN -0.061 nan 8.380 nan 0.000 0.489 84 G N 0.831 109.703 108.800 0.120 0.000 2.621 84 G HA2 0.264 4.224 3.960 -0.000 0.000 0.271 84 G HA3 0.264 4.224 3.960 -0.000 0.000 0.271 84 G C -0.682 174.441 174.900 0.371 0.000 1.236 84 G CA -0.720 44.539 45.100 0.265 0.000 0.958 84 G HN 0.596 nan 8.290 nan 0.000 0.512 85 N N -1.830 117.134 118.700 0.441 0.000 2.324 85 N HA 0.207 4.947 4.740 -0.000 0.000 0.285 85 N C 0.623 176.087 175.510 -0.076 0.000 1.076 85 N CA -0.840 52.376 53.050 0.276 0.000 0.864 85 N CB 1.952 40.576 38.487 0.228 0.000 1.632 85 N HN 0.353 nan 8.380 nan 0.000 0.478 86 I N 0.888 120.968 120.570 -0.817 0.000 2.264 86 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 86 I C 0.637 176.294 176.117 -0.767 0.000 1.111 86 I CA 1.425 61.795 61.300 -1.551 0.000 1.382 86 I CB -0.067 36.728 38.000 -2.009 0.000 1.060 86 I HN 0.570 nan 8.210 nan 0.000 0.418 87 F N 1.110 120.913 119.950 -0.246 0.000 2.134 87 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 87 F C 2.324 178.026 175.800 -0.163 0.000 1.097 87 F CA 1.255 59.155 58.000 -0.168 0.000 1.264 87 F CB -1.272 37.669 39.000 -0.099 0.000 1.001 87 F HN 0.157 nan 8.300 nan 0.000 0.479 88 N N -0.967 117.801 118.700 0.114 0.000 2.188 88 N HA -0.193 4.547 4.740 -0.000 0.000 0.184 88 N C 1.640 177.105 175.510 -0.076 0.000 1.018 88 N CA 1.051 54.213 53.050 0.186 0.000 0.858 88 N CB -0.931 37.863 38.487 0.512 0.000 0.989 88 N HN 0.424 nan 8.380 nan 0.000 0.426 89 W N 1.992 123.005 121.300 -0.479 0.000 2.355 89 W HA -0.019 4.641 4.660 -0.000 0.000 0.309 89 W C 1.856 178.205 176.519 -0.285 0.000 1.206 89 W CA 1.080 58.004 57.345 -0.701 0.000 1.284 89 W CB -0.542 28.583 29.460 -0.558 0.000 1.145 89 W HN -0.032 nan 8.180 nan 0.000 0.502 90 L N 0.262 121.276 121.223 -0.348 0.000 1.994 90 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 90 L C 2.354 178.990 176.870 -0.390 0.000 1.071 90 L CA 1.909 56.498 54.840 -0.418 0.000 0.745 90 L CB -1.003 40.927 42.059 -0.214 0.000 0.892 90 L HN -0.076 nan 8.230 nan 0.000 0.431 91 D N -0.901 119.253 120.400 -0.411 0.000 2.117 91 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 91 D C 1.780 177.739 176.300 -0.568 0.000 0.982 91 D CA 1.640 55.294 54.000 -0.576 0.000 0.828 91 D CB -0.067 40.194 40.800 -0.899 0.000 0.967 91 D HN 0.449 nan 8.370 nan 0.000 0.464 92 Y N -2.646 117.618 120.300 -0.059 0.000 2.467 92 Y HA 0.161 4.711 4.550 -0.000 0.000 0.250 92 Y C 1.659 177.581 175.900 0.037 0.000 1.155 92 Y CA -0.792 57.317 58.100 0.015 0.000 1.249 92 Y CB 0.402 38.951 38.460 0.148 0.000 1.146 92 Y HN -0.020 nan 8.280 nan 0.000 0.524 93 W N -1.089 120.081 121.300 -0.217 0.000 4.332 93 W HA 0.120 4.780 4.660 -0.000 0.000 0.205 93 W C 1.565 177.839 176.519 -0.408 0.000 0.907 93 W CA -0.006 57.193 57.345 -0.245 0.000 2.184 93 W CB -0.494 28.791 29.460 -0.292 0.000 0.933 93 W HN -0.128 nan 8.180 nan 0.000 0.867 94 L N 2.336 123.312 121.223 -0.412 0.000 1.994 94 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 94 L C 2.508 179.136 176.870 -0.403 0.000 1.071 94 L CA 2.619 57.198 54.840 -0.434 0.000 0.745 94 L CB -1.178 40.485 42.059 -0.660 0.000 0.892 94 L HN 0.062 nan 8.230 nan 0.000 0.431 95 K N -0.568 119.627 120.400 -0.342 0.000 2.001 95 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 95 K C -0.313 176.115 176.600 -0.286 0.000 1.050 95 K CA 2.130 58.260 56.287 -0.262 0.000 0.934 95 K CB -1.286 31.083 32.500 -0.218 0.000 0.718 95 K HN 0.260 nan 8.250 nan 0.000 0.443 96 P HA -0.181 nan 4.420 nan 0.000 0.216 96 P C 0.735 177.781 177.300 -0.423 0.000 1.150 96 P CA 1.294 64.222 63.100 -0.288 0.000 0.843 96 P CB 0.030 31.589 31.700 -0.235 0.000 0.787 97 K N -1.142 118.858 120.400 -0.666 0.000 2.103 97 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 97 K C 0.714 176.831 176.600 -0.805 0.000 1.048 97 K CA 0.933 56.640 56.287 -0.967 0.000 0.930 97 K CB -1.354 30.124 32.500 -1.703 0.000 0.716 97 K HN 0.105 nan 8.250 nan 0.000 0.444 98 N N 0.172 118.537 118.700 -0.559 0.000 2.696 98 N HA -0.199 4.541 4.740 -0.000 0.000 0.256 98 N C -1.146 174.218 175.510 -0.243 0.000 1.031 98 N CA 0.175 53.038 53.050 -0.311 0.000 0.730 98 N CB -1.582 36.773 38.487 -0.221 0.000 0.894 98 N HN -0.045 nan 8.380 nan 0.000 0.544 99 F N 0.694 120.600 119.950 -0.073 0.000 2.506 99 F HA 0.340 4.866 4.527 -0.000 0.000 0.351 99 F C -0.584 175.215 175.800 -0.002 0.000 1.136 99 F CA -1.334 56.652 58.000 -0.023 0.000 1.298 99 F CB -0.168 38.841 39.000 0.015 0.000 1.145 99 F HN 0.171 nan 8.300 nan 0.000 0.593 100 P HA 0.011 nan 4.420 nan 0.000 0.275 100 P C 0.495 177.868 177.300 0.122 0.000 1.266 100 P CA -0.273 62.906 63.100 0.131 0.000 0.793 100 P CB 0.794 32.560 31.700 0.109 0.000 1.074 101 E N 1.047 121.296 120.200 0.082 0.000 2.110 101 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 101 E C 1.140 177.782 176.600 0.070 0.000 0.988 101 E CA 1.346 57.788 56.400 0.070 0.000 0.804 101 E CB -0.341 29.388 29.700 0.047 0.000 0.745 101 E HN 0.477 nan 8.360 nan 0.000 0.458 102 N N 0.666 119.407 118.700 0.067 0.000 2.383 102 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 102 N C 0.158 175.716 175.510 0.080 0.000 1.141 102 N CA 0.453 53.541 53.050 0.064 0.000 0.851 102 N CB -0.273 38.244 38.487 0.050 0.000 0.976 102 N HN 0.030 nan 8.380 nan 0.000 0.465 103 A N 0.619 123.491 122.820 0.086 0.000 2.483 103 A HA 0.199 4.519 4.320 -0.000 0.000 0.238 103 A C -0.072 177.558 177.584 0.076 0.000 1.070 103 A CA -0.001 52.069 52.037 0.056 0.000 0.770 103 A CB 0.189 19.195 19.000 0.010 0.000 1.008 103 A HN 0.443 nan 8.150 nan 0.000 0.497 104 Q N 1.187 121.046 119.800 0.099 0.000 2.303 104 Q HA 0.496 4.836 4.340 -0.000 0.000 0.267 104 Q C -1.301 174.827 176.000 0.214 0.000 1.011 104 Q CA -0.437 55.525 55.803 0.265 0.000 0.740 104 Q CB 1.903 30.873 28.738 0.387 0.000 1.250 104 Q HN 0.615 nan 8.270 nan 0.000 0.458 105 I N 1.386 122.045 120.570 0.148 0.000 2.569 105 I HA 0.750 4.920 4.170 -0.000 0.000 0.296 105 I C -0.362 175.735 176.117 -0.033 0.000 1.028 105 I CA -0.852 60.462 61.300 0.025 0.000 1.082 105 I CB 1.714 39.675 38.000 -0.066 0.000 1.264 105 I HN 0.601 nan 8.210 nan 0.000 0.429 106 A N 7.006 129.667 122.820 -0.264 0.000 2.355 106 A HA 0.893 5.213 4.320 -0.000 0.000 0.317 106 A C -0.594 176.845 177.584 -0.241 0.000 1.094 106 A CA -0.575 51.188 52.037 -0.457 0.000 0.764 106 A CB 1.488 19.750 19.000 -1.229 0.000 1.230 106 A HN 0.683 nan 8.150 nan 0.000 0.448 107 I N -0.083 120.353 120.570 -0.224 0.000 2.465 107 I HA 0.763 4.932 4.170 -0.000 0.000 0.291 107 I C -1.149 174.813 176.117 -0.259 0.000 1.014 107 I CA -1.053 60.105 61.300 -0.238 0.000 1.093 107 I CB 1.937 39.744 38.000 -0.323 0.000 1.267 107 I HN 0.188 nan 8.210 nan 0.000 0.431 108 V N 5.685 125.461 119.914 -0.230 0.000 2.370 108 V HA 0.863 4.983 4.120 -0.000 0.000 0.283 108 V C 0.605 176.538 176.094 -0.267 0.000 1.023 108 V CA 0.147 62.315 62.300 -0.221 0.000 0.857 108 V CB 0.653 32.386 31.823 -0.151 0.000 0.985 108 V HN 1.108 nan 8.190 nan 0.000 0.443 109 G N 3.645 112.249 108.800 -0.328 0.000 3.003 109 G HA2 0.559 4.519 3.960 -0.000 0.000 0.243 109 G HA3 0.559 4.519 3.960 -0.000 0.000 0.243 109 G C -1.090 173.509 174.900 -0.501 0.000 1.176 109 G CA -0.495 44.376 45.100 -0.383 0.000 0.812 109 G HN 0.600 nan 8.290 nan 0.000 0.584 110 H N -0.250 118.706 119.070 -0.190 0.000 2.834 110 H HA 0.536 5.092 4.556 -0.000 0.000 0.369 110 H C -0.855 174.348 175.328 -0.209 0.000 1.174 110 H CA -0.630 55.346 56.048 -0.121 0.000 1.165 110 H CB 2.425 32.150 29.762 -0.060 0.000 1.820 110 H HN 0.258 nan 8.280 nan 0.000 0.558 111 E N 1.901 122.083 120.200 -0.030 0.000 2.222 111 E HA 0.171 4.521 4.350 -0.000 0.000 0.272 111 E C -1.575 175.000 176.600 -0.042 0.000 0.982 111 E CA -1.828 54.522 56.400 -0.082 0.000 0.842 111 E CB 1.544 31.186 29.700 -0.096 0.000 1.144 111 E HN 0.498 nan 8.360 nan 0.000 0.397 112 P HA 0.078 nan 4.420 nan 0.000 0.253 112 P C 0.795 178.034 177.300 -0.103 0.000 1.260 112 P CA 0.113 63.174 63.100 -0.065 0.000 0.800 112 P CB 0.090 31.772 31.700 -0.030 0.000 1.162 113 C N 0.445 119.646 119.300 -0.165 0.000 2.367 113 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 113 C C 2.836 177.522 174.990 -0.505 0.000 1.195 113 C CA 0.698 59.508 59.018 -0.347 0.000 1.756 113 C CB -1.667 25.782 27.740 -0.484 0.000 2.046 113 C HN 0.219 nan 8.230 nan 0.000 0.453 114 L N 1.836 122.784 121.223 -0.458 0.000 2.012 114 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 114 L C 2.810 179.568 176.870 -0.187 0.000 1.073 114 L CA 2.227 56.828 54.840 -0.398 0.000 0.748 114 L CB -0.944 40.909 42.059 -0.343 0.000 0.891 114 L HN 0.549 nan 8.230 nan 0.000 0.431 115 S N -0.644 114.974 115.700 -0.137 0.000 2.402 115 S HA -0.117 4.352 4.470 -0.000 0.000 0.229 115 S C 1.750 176.351 174.600 0.001 0.000 1.021 115 S CA 1.071 59.231 58.200 -0.067 0.000 0.974 115 S CB -0.447 62.712 63.200 -0.067 0.000 0.800 115 S HN 0.388 nan 8.310 nan 0.000 0.484 116 N N 0.741 119.452 118.700 0.018 0.000 2.188 116 N HA -0.000 4.740 4.740 -0.000 0.000 0.184 116 N C 1.101 176.732 175.510 0.200 0.000 1.018 116 N CA 1.130 54.241 53.050 0.101 0.000 0.858 116 N CB -0.553 38.002 38.487 0.113 0.000 0.989 116 N HN 0.523 nan 8.380 nan 0.000 0.426 117 W N 1.761 122.996 121.300 -0.108 0.000 2.363 117 W HA -0.002 4.658 4.660 -0.000 0.000 0.296 117 W C 2.369 178.833 176.519 -0.092 0.000 1.212 117 W CA 0.825 58.087 57.345 -0.140 0.000 1.260 117 W CB -1.234 28.098 29.460 -0.212 0.000 1.131 117 W HN 0.016 nan 8.180 nan 0.000 0.530 118 T N 0.196 114.840 114.554 0.150 0.000 2.684 118 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 118 T C 1.470 176.221 174.700 0.085 0.000 1.036 118 T CA 1.960 64.104 62.100 0.074 0.000 1.148 118 T CB -0.253 68.620 68.868 0.008 0.000 0.863 118 T HN 0.243 nan 8.240 nan 0.000 0.436 119 E N 0.498 120.756 120.200 0.096 0.000 2.110 119 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 119 E C 2.183 178.887 176.600 0.174 0.000 0.988 119 E CA 0.817 57.298 56.400 0.135 0.000 0.804 119 E CB -0.267 29.508 29.700 0.125 0.000 0.745 119 E HN 0.474 nan 8.360 nan 0.000 0.458 120 I N 0.986 121.629 120.570 0.122 0.000 2.226 120 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 120 I C 2.275 178.435 176.117 0.072 0.000 1.100 120 I CA 1.076 62.426 61.300 0.083 0.000 1.374 120 I CB -0.195 37.778 38.000 -0.045 0.000 1.057 120 I HN 0.118 nan 8.210 nan 0.000 0.413 121 L N -0.047 121.213 121.223 0.061 0.000 2.141 121 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 121 L C 2.340 179.265 176.870 0.092 0.000 1.094 121 L CA 1.181 56.061 54.840 0.066 0.000 0.763 121 L CB -0.335 41.768 42.059 0.074 0.000 0.908 121 L HN 0.279 nan 8.230 nan 0.000 0.437 122 L N -2.312 118.987 121.223 0.125 0.000 2.189 122 L HA -0.108 4.232 4.340 -0.000 0.000 0.199 122 L C 2.266 179.284 176.870 0.246 0.000 1.074 122 L CA 1.006 55.942 54.840 0.159 0.000 0.783 122 L CB -0.448 41.700 42.059 0.149 0.000 0.955 122 L HN 0.419 nan 8.230 nan 0.000 0.460 123 W N -0.072 121.248 121.300 0.034 0.000 2.683 123 W HA 0.134 4.794 4.660 -0.000 0.000 0.267 123 W C 1.134 177.679 176.519 0.043 0.000 1.243 123 W CA 0.910 58.276 57.345 0.035 0.000 1.380 123 W CB 0.845 30.325 29.460 0.032 0.000 1.063 123 W HN 0.330 nan 8.180 nan 0.000 0.599 124 G N 1.369 110.195 108.800 0.043 0.000 2.211 124 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.201 124 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.201 124 G C -0.253 174.667 174.900 0.034 0.000 0.997 124 G CA 0.195 45.263 45.100 -0.054 0.000 0.652 124 G HN 0.346 nan 8.290 nan 0.000 0.500 125 E N -0.437 119.853 120.200 0.149 0.000 2.375 125 E HA 0.634 4.984 4.350 -0.000 0.000 0.280 125 E C 0.061 176.824 176.600 0.272 0.000 0.972 125 E CA -0.281 56.245 56.400 0.211 0.000 0.782 125 E CB 1.405 31.215 29.700 0.183 0.000 1.229 125 E HN 0.966 nan 8.360 nan 0.000 0.439 126 A N 2.727 125.664 122.820 0.195 0.000 2.407 126 A HA 0.321 4.641 4.320 -0.000 0.000 0.248 126 A C 0.299 177.968 177.584 0.141 0.000 1.082 126 A CA 0.170 52.301 52.037 0.156 0.000 0.785 126 A CB 0.473 19.549 19.000 0.127 0.000 1.020 126 A HN 0.678 nan 8.150 nan 0.000 0.489 127 K N -0.434 120.022 120.400 0.092 0.000 2.608 127 K HA 0.071 4.391 4.320 -0.000 0.000 0.214 127 K C -0.889 175.722 176.600 0.019 0.000 1.469 127 K CA 0.051 56.369 56.287 0.051 0.000 1.012 127 K CB 0.694 33.200 32.500 0.010 0.000 1.211 127 K HN 0.797 nan 8.250 nan 0.000 0.627 128 D N 1.467 121.878 120.400 0.019 0.000 2.699 128 D HA -0.108 4.532 4.640 -0.000 0.000 0.239 128 D C 0.404 176.695 176.300 -0.016 0.000 1.136 128 D CA 1.347 55.348 54.000 0.001 0.000 0.668 128 D CB -1.331 39.471 40.800 0.004 0.000 1.060 128 D HN 0.393 nan 8.370 nan 0.000 0.429 129 S N -1.619 114.067 115.700 -0.024 0.000 2.539 129 S HA 0.294 4.763 4.470 -0.000 0.000 0.221 129 S C 0.744 175.322 174.600 -0.037 0.000 0.987 129 S CA -0.423 57.754 58.200 -0.039 0.000 0.929 129 S CB 0.698 63.858 63.200 -0.065 0.000 0.832 129 S HN 0.315 nan 8.310 nan 0.000 0.492 130 L N 1.696 122.899 121.223 -0.033 0.000 2.334 130 L HA 0.661 5.000 4.340 -0.000 0.000 0.276 130 L C -0.931 175.913 176.870 -0.044 0.000 1.014 130 L CA -1.145 53.673 54.840 -0.038 0.000 0.815 130 L CB 2.066 44.100 42.059 -0.041 0.000 1.268 130 L HN -0.099 nan 8.230 nan 0.000 0.428 131 V N 3.965 123.853 119.914 -0.045 0.000 2.333 131 V HA 0.319 4.439 4.120 -0.000 0.000 0.274 131 V C -0.372 175.679 176.094 -0.073 0.000 1.028 131 V CA -0.365 61.903 62.300 -0.053 0.000 0.851 131 V CB 1.557 33.357 31.823 -0.039 0.000 1.000 131 V HN 0.412 nan 8.190 nan 0.000 0.456 132 L N 7.063 128.229 121.223 -0.096 0.000 2.319 132 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 132 L C -0.021 176.763 176.870 -0.144 0.000 1.005 132 L CA -0.158 54.605 54.840 -0.128 0.000 0.828 132 L CB 1.051 43.020 42.059 -0.149 0.000 1.227 132 L HN 0.377 nan 8.230 nan 0.000 0.415 133 K N 3.526 123.838 120.400 -0.147 0.000 2.090 133 K HA 0.332 4.652 4.320 -0.000 0.000 0.250 133 K C -0.326 176.156 176.600 -0.197 0.000 1.004 133 K CA -0.610 55.584 56.287 -0.154 0.000 0.919 133 K CB 0.664 33.081 32.500 -0.138 0.000 1.045 133 K HN 0.495 nan 8.250 nan 0.000 0.471 134 K N 0.622 120.899 120.400 -0.204 0.000 2.412 134 K HA 0.134 4.454 4.320 -0.000 0.000 0.281 134 K C 0.428 176.914 176.600 -0.190 0.000 1.027 134 K CA 0.797 56.929 56.287 -0.258 0.000 0.989 134 K CB 0.256 32.625 32.500 -0.219 0.000 0.935 134 K HN 0.710 nan 8.250 nan 0.000 0.475 135 A N 1.375 124.077 122.820 -0.196 0.000 3.172 135 A HA -0.166 4.154 4.320 -0.000 0.000 0.263 135 A C 0.760 178.253 177.584 -0.150 0.000 1.215 135 A CA 1.028 52.982 52.037 -0.138 0.000 1.065 135 A CB -2.296 16.648 19.000 -0.093 0.000 1.148 135 A HN 0.899 nan 8.150 nan 0.000 0.904 139 G N 6.522 115.075 108.800 -0.412 0.000 2.422 139 G HA2 0.797 4.757 3.960 -0.000 0.000 0.317 139 G HA3 0.797 4.757 3.960 -0.000 0.000 0.317 139 G C -1.130 173.079 174.900 -1.152 0.000 1.210 139 G CA -0.356 44.226 45.100 -0.863 0.000 0.930 139 G HN 0.380 nan 8.290 nan 0.000 0.468 140 L N 1.218 122.045 121.223 -0.660 0.000 2.370 140 L HA 0.605 4.945 4.340 -0.000 0.000 0.266 140 L C -0.100 176.870 176.870 0.166 0.000 1.002 140 L CA -1.083 53.636 54.840 -0.203 0.000 0.818 140 L CB 2.921 44.922 42.059 -0.096 0.000 1.325 140 L HN 0.397 nan 8.230 nan 0.000 0.418 141 K N 2.182 122.748 120.400 0.277 0.000 2.307 141 K HA 0.604 4.924 4.320 -0.000 0.000 0.263 141 K C -1.529 175.155 176.600 0.140 0.000 0.973 141 K CA -0.630 55.797 56.287 0.234 0.000 0.846 141 K CB 1.182 33.813 32.500 0.219 0.000 1.100 141 K HN 0.313 nan 8.250 nan 0.000 0.438 142 L N 5.812 127.106 121.223 0.117 0.000 2.331 142 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 142 L C -1.962 174.957 176.870 0.082 0.000 1.022 142 L CA -2.053 52.847 54.840 0.100 0.000 0.812 142 L CB 1.023 43.151 42.059 0.115 0.000 1.257 142 L HN 0.663 nan 8.230 nan 0.000 0.435 143 P HA 0.084 nan 4.420 nan 0.000 0.271 143 P C -0.084 177.244 177.300 0.046 0.000 1.218 143 P CA -0.315 62.815 63.100 0.049 0.000 0.780 143 P CB 0.683 32.406 31.700 0.038 0.000 0.901 144 E N 1.909 122.133 120.200 0.040 0.000 2.216 144 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 144 E C 0.328 176.941 176.600 0.021 0.000 0.988 144 E CA 0.590 57.012 56.400 0.037 0.000 0.834 144 E CB -0.036 29.685 29.700 0.035 0.000 0.772 144 E HN 0.445 nan 8.360 nan 0.000 0.479 145 I N 1.032 121.610 120.570 0.014 0.000 2.433 145 I HA 0.481 4.650 4.170 -0.000 0.000 0.292 145 I C 0.436 176.552 176.117 -0.001 0.000 1.001 145 I CA -0.244 61.057 61.300 0.002 0.000 1.119 145 I CB 1.914 39.914 38.000 0.001 0.000 1.289 145 I HN 0.270 nan 8.210 nan 0.000 0.438 146 G N 3.755 112.548 108.800 -0.012 0.000 2.796 146 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.571 146 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.571 146 G C -0.303 174.587 174.900 -0.016 0.000 1.370 146 G CA -0.273 44.817 45.100 -0.016 0.000 0.856 146 G HN 0.765 nan 8.290 nan 0.000 0.538 147 S N 0.853 116.542 115.700 -0.018 0.000 2.549 147 S HA 0.537 5.007 4.470 -0.000 0.000 0.279 147 S C -0.130 174.474 174.600 0.005 0.000 1.321 147 S CA -0.163 58.029 58.200 -0.013 0.000 1.054 147 S CB 1.146 64.339 63.200 -0.012 0.000 0.899 147 S HN 0.640 nan 8.310 nan 0.000 0.497 148 P HA 0.074 nan 4.420 nan 0.000 0.249 148 P C -0.003 177.321 177.300 0.039 0.000 1.229 148 P CA 0.035 63.157 63.100 0.036 0.000 0.788 148 P CB -0.082 31.651 31.700 0.056 0.000 1.072 149 V N 1.568 121.502 119.914 0.034 0.000 2.493 149 V HA 0.189 4.308 4.120 -0.000 0.000 0.292 149 V C 1.804 177.912 176.094 0.024 0.000 1.016 149 V CA 1.454 63.780 62.300 0.044 0.000 1.097 149 V CB -0.743 31.131 31.823 0.084 0.000 0.947 149 V HN 0.486 nan 8.190 nan 0.000 0.479 150 G N 5.046 113.863 108.800 0.028 0.000 2.187 150 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 150 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 150 G C 0.770 175.683 174.900 0.021 0.000 1.000 150 G CA 0.814 45.918 45.100 0.006 0.000 0.718 150 G HN 0.735 nan 8.290 nan 0.000 0.519 151 R N -0.720 119.803 120.500 0.039 0.000 2.549 151 R HA 0.248 4.588 4.340 -0.000 0.000 0.361 151 R C 0.598 176.933 176.300 0.060 0.000 0.969 151 R CA 0.298 56.423 56.100 0.042 0.000 1.158 151 R CB 0.667 30.984 30.300 0.028 0.000 1.456 151 R HN 0.303 nan 8.270 nan 0.000 0.540 152 S N 0.618 116.361 115.700 0.072 0.000 2.693 152 S HA 0.370 4.840 4.470 -0.000 0.000 0.276 152 S C -0.030 174.626 174.600 0.093 0.000 1.192 152 S CA -0.476 57.773 58.200 0.083 0.000 0.994 152 S CB 1.630 64.880 63.200 0.083 0.000 1.012 152 S HN 0.078 nan 8.310 nan 0.000 0.550 156 W N 2.970 124.057 121.300 -0.355 0.000 3.573 156 W HA 0.732 5.392 4.660 -0.000 0.000 0.306 156 W C -2.465 173.955 176.519 -0.165 0.000 1.227 156 W CA -2.042 55.203 57.345 -0.168 0.000 1.212 156 W CB 1.819 31.224 29.460 -0.092 0.000 1.331 156 W HN 0.183 nan 8.180 nan 0.000 0.524 157 L N 5.809 127.065 121.223 0.054 0.000 2.580 157 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 157 L C -1.257 175.536 176.870 -0.129 0.000 0.955 157 L CA 0.079 54.835 54.840 -0.141 0.000 0.886 157 L CB 1.984 44.016 42.059 -0.046 0.000 1.263 157 L HN 0.422 nan 8.230 nan 0.000 0.406 158 T N 4.999 119.377 114.554 -0.294 0.000 2.923 158 T HA 0.703 5.053 4.350 -0.000 0.000 0.311 158 T C -2.979 171.648 174.700 -0.121 0.000 1.183 158 T CA -1.001 61.029 62.100 -0.116 0.000 1.020 158 T CB 2.181 70.995 68.868 -0.089 0.000 1.165 158 T HN 0.482 nan 8.240 nan 0.000 0.482 159 P HA 0.472 nan 4.420 nan 0.000 0.283 159 P C -2.412 174.823 177.300 -0.108 0.000 1.278 159 P CA -1.682 61.351 63.100 -0.113 0.000 0.834 159 P CB 1.063 32.666 31.700 -0.161 0.000 1.150 160 P HA -0.178 nan 4.420 nan 0.000 0.215 160 P C 1.653 178.909 177.300 -0.073 0.000 1.157 160 P CA 1.827 64.878 63.100 -0.082 0.000 0.868 160 P CB -0.255 31.394 31.700 -0.085 0.000 0.788 161 R N -1.182 119.220 120.500 -0.164 0.000 2.153 161 R HA -0.212 4.128 4.340 -0.000 0.000 0.252 161 R C 1.262 177.503 176.300 -0.100 0.000 1.158 161 R CA 1.799 57.782 56.100 -0.195 0.000 0.975 161 R CB -1.821 28.267 30.300 -0.353 0.000 0.871 161 R HN 0.203 nan 8.270 nan 0.000 0.450 162 Y N 0.620 120.939 120.300 0.031 0.000 2.477 162 Y HA 0.238 4.788 4.550 -0.000 0.000 0.303 162 Y C 1.288 177.245 175.900 0.094 0.000 1.202 162 Y CA -0.230 57.907 58.100 0.062 0.000 1.282 162 Y CB 0.185 38.690 38.460 0.076 0.000 1.071 162 Y HN 0.047 nan 8.280 nan 0.000 0.510 163 L N -1.046 120.296 121.223 0.198 0.000 2.766 163 L HA 0.178 4.518 4.340 -0.000 0.000 0.242 163 L C -0.090 176.861 176.870 0.135 0.000 1.136 163 L CA 0.001 54.950 54.840 0.181 0.000 0.933 163 L CB 0.379 42.530 42.059 0.153 0.000 1.241 163 L HN 0.038 nan 8.230 nan 0.000 0.522 164 L N -1.111 120.177 121.223 0.109 0.000 2.635 164 L HA 0.254 4.594 4.340 -0.000 0.000 0.250 164 L C 1.203 178.124 176.870 0.084 0.000 1.117 164 L CA 0.192 55.080 54.840 0.079 0.000 0.834 164 L CB 0.430 42.516 42.059 0.045 0.000 1.544 164 L HN -0.112 nan 8.230 nan 0.000 0.511 165 L N -1.243 120.017 121.223 0.061 0.000 2.162 165 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 165 L C 0.407 177.310 176.870 0.055 0.000 1.086 165 L CA 0.859 55.732 54.840 0.056 0.000 0.778 165 L CB 0.026 42.108 42.059 0.039 0.000 0.928 165 L HN 0.584 nan 8.230 nan 0.000 0.446 166 E N 0.000 120.229 120.200 0.048 0.000 2.725 166 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 166 E CA 0.000 56.428 56.400 0.048 0.000 0.976 166 E CB 0.000 29.719 29.700 0.032 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440