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 1j4j_1_A DATA FIRST_RESID 15 DATA SEQUENCE AQLRRVTAES FAHYRHGLAQ LLFETVHGGA SVGFXADLDX QQAYAWCDGL DATA SEQUENCE KADIAAGSLL LWVVAEDDNV LASAQLSLCQ KPNGLNRAEV QKLXVLPSAR DATA SEQUENCE GRGLGRQLXD EVEQVAVKHK RGLLHLDTEA GSVAEAFYSA LAYTRVGELP DATA SEQUENCE GYCATPDGRL HPTAIYFKTL 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.614 177.584 0.049 0.000 1.274 15 A CA 0.000 52.066 52.037 0.049 0.000 0.836 15 A CB 0.000 19.022 19.000 0.037 0.000 0.831 16 Q N 0.349 120.188 119.800 0.065 0.000 2.413 16 Q HA 0.715 5.055 4.340 -0.000 0.000 0.276 16 Q C -0.677 175.362 176.000 0.064 0.000 1.099 16 Q CA -0.757 55.083 55.803 0.063 0.000 0.814 16 Q CB 2.472 31.254 28.738 0.073 0.000 1.379 16 Q HN 0.960 nan 8.270 nan 0.000 0.436 17 L N 1.798 123.055 121.223 0.057 0.000 2.276 17 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 17 L C -1.256 175.675 176.870 0.101 0.000 1.061 17 L CA 0.066 54.944 54.840 0.063 0.000 0.807 17 L CB 0.463 42.543 42.059 0.035 0.000 1.177 17 L HN 0.469 nan 8.230 nan 0.000 0.429 18 R N 4.057 124.625 120.500 0.113 0.000 2.673 18 R HA 0.415 4.755 4.340 -0.000 0.000 0.281 18 R C -0.924 175.485 176.300 0.182 0.000 0.991 18 R CA -0.820 55.361 56.100 0.133 0.000 0.896 18 R CB 1.683 32.036 30.300 0.088 0.000 1.201 18 R HN 0.748 nan 8.270 nan 0.000 0.457 19 R N 1.673 122.291 120.500 0.198 0.000 2.298 19 R HA 0.301 4.641 4.340 -0.000 0.000 0.310 19 R C -0.571 175.679 176.300 -0.085 0.000 1.068 19 R CA -0.330 55.751 56.100 -0.031 0.000 0.957 19 R CB 0.744 31.009 30.300 -0.058 0.000 1.003 19 R HN 0.300 nan 8.270 nan 0.000 0.454 20 V N 4.913 124.728 119.914 -0.164 0.000 2.498 20 V HA 0.182 4.302 4.120 -0.000 0.000 0.279 20 V C 0.788 176.874 176.094 -0.014 0.000 1.048 20 V CA -0.334 61.952 62.300 -0.024 0.000 0.967 20 V CB 1.216 33.051 31.823 0.020 0.000 0.988 20 V HN 1.022 nan 8.190 nan 0.000 0.473 21 T N 1.961 116.554 114.554 0.067 0.000 2.910 21 T HA 0.632 4.982 4.350 -0.000 0.000 0.279 21 T C 1.223 175.962 174.700 0.065 0.000 0.989 21 T CA -0.037 62.080 62.100 0.028 0.000 0.968 21 T CB 1.714 70.601 68.868 0.031 0.000 1.135 21 T HN 0.654 nan 8.240 nan 0.000 0.562 22 A N -0.013 122.810 122.820 0.005 0.000 1.969 22 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 22 A C 2.049 179.673 177.584 0.067 0.000 1.169 22 A CA 1.277 53.307 52.037 -0.011 0.000 0.635 22 A CB -0.982 17.983 19.000 -0.057 0.000 0.810 22 A HN 0.848 nan 8.150 nan 0.000 0.445 23 E N 0.274 120.512 120.200 0.063 0.000 2.158 23 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 23 E C 2.134 178.797 176.600 0.104 0.000 0.982 23 E CA 1.350 57.791 56.400 0.068 0.000 0.823 23 E CB -0.218 29.506 29.700 0.040 0.000 0.766 23 E HN 0.727 nan 8.360 nan 0.000 0.468 24 S N -0.735 115.055 115.700 0.150 0.000 2.556 24 S HA 0.075 4.544 4.470 -0.000 0.000 0.216 24 S C 1.623 176.398 174.600 0.292 0.000 0.970 24 S CA -0.481 57.830 58.200 0.185 0.000 0.912 24 S CB -0.333 63.004 63.200 0.229 0.000 0.790 24 S HN 0.177 nan 8.310 nan 0.000 0.504 25 F N 3.383 123.411 119.950 0.130 0.000 2.091 25 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 25 F C 2.518 178.394 175.800 0.126 0.000 1.103 25 F CA 1.226 59.309 58.000 0.139 0.000 1.228 25 F CB -0.892 38.138 39.000 0.049 0.000 0.984 25 F HN 0.330 nan 8.300 nan 0.000 0.477 26 A N -0.846 122.077 122.820 0.173 0.000 1.948 26 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 26 A C 2.351 179.902 177.584 -0.055 0.000 1.177 26 A CA 2.022 54.083 52.037 0.039 0.000 0.636 26 A CB -1.476 17.567 19.000 0.072 0.000 0.815 26 A HN 0.701 nan 8.150 nan 0.000 0.449 27 H N -2.241 116.720 119.070 -0.183 0.000 2.423 27 H HA -0.127 4.428 4.556 -0.000 0.000 0.297 27 H C 1.018 176.074 175.328 -0.453 0.000 1.075 27 H CA 1.874 57.707 56.048 -0.359 0.000 1.342 27 H CB 0.090 29.529 29.762 -0.538 0.000 1.395 27 H HN 0.664 nan 8.280 nan 0.000 0.530 28 Y N -0.136 120.078 120.300 -0.142 0.000 2.458 28 Y HA 0.142 4.691 4.550 -0.000 0.000 0.256 28 Y C 2.478 178.194 175.900 -0.308 0.000 1.159 28 Y CA -0.203 57.771 58.100 -0.209 0.000 1.261 28 Y CB 0.158 38.547 38.460 -0.119 0.000 1.119 28 Y HN 0.033 nan 8.280 nan 0.000 0.524 29 R N 0.292 120.592 120.500 -0.334 0.000 2.096 29 R HA -0.278 4.062 4.340 -0.000 0.000 0.240 29 R C 1.993 178.301 176.300 0.013 0.000 1.139 29 R CA 2.346 58.229 56.100 -0.361 0.000 0.952 29 R CB -0.404 29.698 30.300 -0.329 0.000 0.854 29 R HN 0.425 nan 8.270 nan 0.000 0.436 30 H N -0.668 118.400 119.070 -0.004 0.000 2.299 30 H HA 0.025 4.581 4.556 -0.000 0.000 0.302 30 H C 1.884 177.241 175.328 0.048 0.000 1.078 30 H CA 2.228 58.352 56.048 0.127 0.000 1.323 30 H CB -0.772 29.028 29.762 0.063 0.000 1.381 30 H HN 0.368 nan 8.280 nan 0.000 0.498 31 G N 0.517 109.245 108.800 -0.120 0.000 2.475 31 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 31 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 31 G C 1.699 176.557 174.900 -0.070 0.000 1.125 31 G CA 1.020 46.037 45.100 -0.137 0.000 0.755 31 G HN 0.457 nan 8.290 nan 0.000 0.565 32 L N 1.083 122.305 121.223 -0.002 0.000 2.109 32 L HA 0.300 4.639 4.340 -0.000 0.000 0.207 32 L C 2.967 179.923 176.870 0.142 0.000 1.086 32 L CA 1.930 56.824 54.840 0.089 0.000 0.760 32 L CB -0.632 41.478 42.059 0.086 0.000 0.910 32 L HN 0.203 nan 8.230 nan 0.000 0.437 33 A N -1.250 121.608 122.820 0.063 0.000 1.969 33 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 33 A C 2.191 179.718 177.584 -0.095 0.000 1.169 33 A CA 1.523 53.565 52.037 0.008 0.000 0.635 33 A CB -0.458 18.419 19.000 -0.205 0.000 0.810 33 A HN 0.630 nan 8.150 nan 0.000 0.445 34 Q N -1.137 118.546 119.800 -0.195 0.000 2.167 34 Q HA -0.108 4.231 4.340 -0.000 0.000 0.202 34 Q C 2.048 178.051 176.000 0.004 0.000 0.970 34 Q CA 1.238 56.946 55.803 -0.159 0.000 0.855 34 Q CB -0.267 28.297 28.738 -0.290 0.000 0.911 34 Q HN 0.602 nan 8.270 nan 0.000 0.438 35 L N 0.749 121.967 121.223 -0.007 0.000 2.017 35 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 35 L C 2.083 178.950 176.870 -0.006 0.000 1.073 35 L CA 1.516 56.363 54.840 0.010 0.000 0.745 35 L CB -0.751 41.325 42.059 0.028 0.000 0.894 35 L HN 0.222 nan 8.230 nan 0.000 0.432 36 L N -1.161 120.050 121.223 -0.020 0.000 2.042 36 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 36 L C 2.365 179.146 176.870 -0.149 0.000 1.076 36 L CA 2.013 56.754 54.840 -0.164 0.000 0.749 36 L CB -0.818 41.046 42.059 -0.324 0.000 0.893 36 L HN 0.379 nan 8.230 nan 0.000 0.432 37 F N 0.670 120.506 119.950 -0.191 0.000 2.069 37 F HA -0.266 4.260 4.527 -0.000 0.000 0.298 37 F C 2.374 178.150 175.800 -0.040 0.000 1.113 37 F CA 2.286 60.213 58.000 -0.122 0.000 1.214 37 F CB -0.228 38.724 39.000 -0.080 0.000 0.978 37 F HN 0.197 nan 8.300 nan 0.000 0.474 38 E N -0.892 119.417 120.200 0.182 0.000 2.150 38 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 38 E C 2.074 178.636 176.600 -0.063 0.000 0.985 38 E CA 1.557 58.010 56.400 0.088 0.000 0.814 38 E CB -0.207 29.559 29.700 0.111 0.000 0.752 38 E HN 0.415 nan 8.360 nan 0.000 0.466 39 T N 0.546 115.035 114.554 -0.109 0.000 2.812 39 T HA -0.088 4.262 4.350 -0.000 0.000 0.264 39 T C 2.092 176.666 174.700 -0.210 0.000 1.042 39 T CA 0.652 62.667 62.100 -0.140 0.000 1.140 39 T CB -0.110 68.677 68.868 -0.134 0.000 0.870 39 T HN -0.033 nan 8.240 nan 0.000 0.445 40 V N 1.658 121.377 119.914 -0.326 0.000 2.255 40 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 40 V C 2.324 178.115 176.094 -0.504 0.000 1.051 40 V CA 1.654 63.689 62.300 -0.441 0.000 1.018 40 V CB -0.602 30.854 31.823 -0.613 0.000 0.641 40 V HN 0.588 nan 8.190 nan 0.000 0.445 41 H N -0.076 118.812 119.070 -0.303 0.000 2.559 41 H HA 0.041 4.596 4.556 -0.000 0.000 0.273 41 H C 2.155 177.388 175.328 -0.158 0.000 1.000 41 H CA 0.975 56.866 56.048 -0.262 0.000 1.195 41 H CB -0.402 29.125 29.762 -0.392 0.000 1.368 41 H HN 0.498 nan 8.280 nan 0.000 0.592 42 G N -0.376 108.374 108.800 -0.083 0.000 2.920 42 G HA2 0.185 4.144 3.960 -0.000 0.000 0.208 42 G HA3 0.185 4.144 3.960 -0.000 0.000 0.208 42 G C 1.337 176.193 174.900 -0.074 0.000 1.159 42 G CA 0.528 45.592 45.100 -0.060 0.000 0.784 42 G HN 0.572 nan 8.290 nan 0.000 0.535 43 G N -1.310 107.431 108.800 -0.098 0.000 2.201 43 G HA2 0.131 4.090 3.960 -0.000 0.000 0.212 43 G HA3 0.131 4.090 3.960 -0.000 0.000 0.212 43 G C 0.597 175.434 174.900 -0.106 0.000 0.994 43 G CA 0.196 45.242 45.100 -0.090 0.000 0.644 43 G HN 1.263 nan 8.290 nan 0.000 0.508 44 A N 0.289 123.038 122.820 -0.118 0.000 2.386 44 A HA 0.669 4.988 4.320 -0.000 0.000 0.248 44 A C 0.760 178.285 177.584 -0.098 0.000 1.082 44 A CA 0.953 52.922 52.037 -0.114 0.000 0.789 44 A CB 0.502 19.433 19.000 -0.115 0.000 1.025 44 A HN 0.987 nan 8.150 nan 0.000 0.490 45 S N 0.724 116.381 115.700 -0.072 0.000 2.464 45 S HA 0.383 4.853 4.470 -0.000 0.000 0.313 45 S C 0.294 174.888 174.600 -0.011 0.000 1.078 45 S CA -0.206 57.992 58.200 -0.003 0.000 1.096 45 S CB 0.143 63.412 63.200 0.116 0.000 1.032 45 S HN 1.201 nan 8.310 nan 0.000 0.498 46 V N 0.046 119.927 119.914 -0.055 0.000 2.909 46 V HA 0.711 4.831 4.120 -0.000 0.000 0.362 46 V C 1.001 176.999 176.094 -0.160 0.000 1.356 46 V CA -0.049 62.204 62.300 -0.078 0.000 1.195 46 V CB -0.359 31.404 31.823 -0.101 0.000 1.256 46 V HN 0.848 nan 8.190 nan 0.000 0.567 47 G N 0.239 108.894 108.800 -0.242 0.000 2.218 47 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 47 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 47 G C -0.315 173.996 174.900 -0.981 0.000 0.994 47 G CA 0.201 44.929 45.100 -0.621 0.000 0.637 47 G HN 0.528 nan 8.290 nan 0.000 0.505 51 D N 0.392 120.842 120.400 0.083 0.000 2.340 51 D HA 0.159 4.798 4.640 -0.000 0.000 0.220 51 D C 0.718 177.081 176.300 0.104 0.000 1.039 51 D CA -0.088 53.965 54.000 0.087 0.000 0.866 51 D CB -0.519 40.319 40.800 0.064 0.000 0.913 51 D HN 0.482 nan 8.370 nan 0.000 0.523 52 L N 2.231 123.504 121.223 0.084 0.000 2.615 52 L HA 0.070 4.410 4.340 -0.000 0.000 0.284 52 L C -0.308 176.654 176.870 0.153 0.000 1.237 52 L CA 0.518 55.374 54.840 0.028 0.000 0.905 52 L CB 0.284 42.242 42.059 -0.169 0.000 1.149 52 L HN 0.050 nan 8.230 nan 0.000 0.499 56 Q N 0.514 120.358 119.800 0.073 0.000 2.123 56 Q HA 0.007 4.347 4.340 -0.000 0.000 0.199 56 Q C 1.701 177.682 176.000 -0.031 0.000 0.966 56 Q CA 1.484 57.306 55.803 0.031 0.000 0.845 56 Q CB 0.042 28.769 28.738 -0.017 0.000 0.907 56 Q HN 0.434 nan 8.270 nan 0.000 0.439 57 A N 0.107 122.867 122.820 -0.100 0.000 1.877 57 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 57 A C 1.786 179.452 177.584 0.136 0.000 1.186 57 A CA 1.373 53.357 52.037 -0.089 0.000 0.620 57 A CB -1.167 17.747 19.000 -0.143 0.000 0.822 57 A HN 0.619 nan 8.150 nan 0.000 0.443 58 Y N -0.241 120.137 120.300 0.129 0.000 2.165 58 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 58 Y C 2.947 178.929 175.900 0.137 0.000 1.155 58 Y CA 0.706 58.883 58.100 0.128 0.000 1.164 58 Y CB -0.215 38.300 38.460 0.092 0.000 0.978 58 Y HN 0.390 nan 8.280 nan 0.000 0.513 59 A N -0.452 122.547 122.820 0.298 0.000 1.933 59 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 59 A C 1.841 179.577 177.584 0.253 0.000 1.175 59 A CA 1.496 53.669 52.037 0.226 0.000 0.628 59 A CB -1.227 17.888 19.000 0.192 0.000 0.814 59 A HN 0.762 nan 8.150 nan 0.000 0.444 60 W N 0.191 121.552 121.300 0.101 0.000 2.355 60 W HA -0.215 4.445 4.660 -0.000 0.000 0.309 60 W C 2.262 178.889 176.519 0.180 0.000 1.206 60 W CA 1.568 59.001 57.345 0.146 0.000 1.284 60 W CB -0.888 28.616 29.460 0.074 0.000 1.145 60 W HN 0.328 nan 8.180 nan 0.000 0.502 61 C N 1.210 120.551 119.300 0.068 0.000 2.393 61 C HA -0.243 4.217 4.460 -0.000 0.000 0.276 61 C C 2.401 177.430 174.990 0.065 0.000 1.215 61 C CA 1.781 60.767 59.018 -0.054 0.000 1.743 61 C CB -1.308 26.563 27.740 0.218 0.000 2.044 61 C HN 0.385 nan 8.230 nan 0.000 0.464 62 D N 0.202 120.682 120.400 0.132 0.000 2.182 62 D HA -0.084 4.555 4.640 -0.000 0.000 0.201 62 D C 2.153 178.423 176.300 -0.049 0.000 0.986 62 D CA 1.732 55.778 54.000 0.077 0.000 0.847 62 D CB -0.676 40.181 40.800 0.095 0.000 0.942 62 D HN 0.627 nan 8.370 nan 0.000 0.467 63 G N 0.174 108.939 108.800 -0.058 0.000 2.776 63 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.209 63 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.209 63 G C 1.578 176.371 174.900 -0.178 0.000 1.145 63 G CA -0.022 45.031 45.100 -0.078 0.000 0.791 63 G HN 0.247 nan 8.290 nan 0.000 0.530 64 L N -0.792 120.251 121.223 -0.300 0.000 2.416 64 L HA 0.181 4.521 4.340 -0.000 0.000 0.216 64 L C 2.602 179.214 176.870 -0.429 0.000 1.098 64 L CA 0.215 54.838 54.840 -0.363 0.000 0.840 64 L CB -0.078 41.714 42.059 -0.446 0.000 0.981 64 L HN 0.062 nan 8.230 nan 0.000 0.462 65 K N 1.101 121.177 120.400 -0.538 0.000 2.074 65 K HA -0.202 4.117 4.320 -0.000 0.000 0.209 65 K C 2.269 178.668 176.600 -0.334 0.000 1.048 65 K CA 1.732 57.666 56.287 -0.589 0.000 0.926 65 K CB -0.369 31.846 32.500 -0.475 0.000 0.713 65 K HN 0.306 nan 8.250 nan 0.000 0.444 66 A N 1.823 124.510 122.820 -0.220 0.000 1.898 66 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 66 A C 1.664 179.168 177.584 -0.133 0.000 1.181 66 A CA 1.774 53.724 52.037 -0.146 0.000 0.620 66 A CB -0.353 18.588 19.000 -0.097 0.000 0.819 66 A HN 0.195 nan 8.150 nan 0.000 0.442 67 D N -0.153 120.166 120.400 -0.136 0.000 2.219 67 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 67 D C 1.835 178.057 176.300 -0.131 0.000 0.970 67 D CA 0.819 54.754 54.000 -0.108 0.000 0.851 67 D CB -0.182 40.565 40.800 -0.087 0.000 0.943 67 D HN 0.519 nan 8.370 nan 0.000 0.488 68 I N 1.219 121.676 120.570 -0.188 0.000 2.286 68 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 68 I C 2.502 178.526 176.117 -0.155 0.000 1.104 68 I CA 0.763 61.944 61.300 -0.198 0.000 1.397 68 I CB -0.093 37.739 38.000 -0.280 0.000 1.072 68 I HN -0.092 nan 8.210 nan 0.000 0.417 69 A N 0.547 123.274 122.820 -0.154 0.000 1.969 69 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 69 A C 2.381 179.919 177.584 -0.076 0.000 1.169 69 A CA 1.597 53.570 52.037 -0.106 0.000 0.635 69 A CB -0.608 18.331 19.000 -0.101 0.000 0.810 69 A HN 0.425 nan 8.150 nan 0.000 0.445 70 A N -1.927 120.847 122.820 -0.077 0.000 2.206 70 A HA 0.386 4.706 4.320 -0.000 0.000 0.211 70 A C 1.908 179.466 177.584 -0.043 0.000 1.158 70 A CA 1.303 53.309 52.037 -0.052 0.000 0.761 70 A CB -0.851 18.121 19.000 -0.047 0.000 0.801 70 A HN 1.845 nan 8.150 nan 0.000 0.473 71 G N -0.847 107.917 108.800 -0.059 0.000 2.179 71 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 71 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 71 G C 1.149 176.018 174.900 -0.050 0.000 0.977 71 G CA 1.213 46.283 45.100 -0.050 0.000 0.641 71 G HN 1.381 nan 8.290 nan 0.000 0.533 72 S N -1.448 114.221 115.700 -0.051 0.000 2.501 72 S HA 0.528 4.998 4.470 -0.000 0.000 0.220 72 S C 0.659 175.224 174.600 -0.058 0.000 0.997 72 S CA 0.911 59.087 58.200 -0.039 0.000 0.919 72 S CB 0.550 63.736 63.200 -0.023 0.000 0.778 72 S HN 1.135 nan 8.310 nan 0.000 0.523 73 L N 2.023 123.193 121.223 -0.089 0.000 2.319 73 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 73 L C -1.439 175.322 176.870 -0.181 0.000 1.005 73 L CA -1.001 53.777 54.840 -0.103 0.000 0.828 73 L CB 1.336 43.341 42.059 -0.090 0.000 1.227 73 L HN 0.073 nan 8.230 nan 0.000 0.415 74 L N 5.578 126.655 121.223 -0.242 0.000 2.325 74 L HA 0.636 4.976 4.340 -0.000 0.000 0.279 74 L C -0.667 175.866 176.870 -0.562 0.000 1.054 74 L CA -0.231 54.300 54.840 -0.515 0.000 0.804 74 L CB 1.601 43.236 42.059 -0.707 0.000 1.200 74 L HN 0.621 nan 8.230 nan 0.000 0.436 75 L N 3.031 123.858 121.223 -0.659 0.000 2.410 75 L HA 0.669 5.009 4.340 -0.000 0.000 0.270 75 L C -1.706 174.928 176.870 -0.395 0.000 0.983 75 L CA -0.228 54.416 54.840 -0.327 0.000 0.822 75 L CB 1.592 43.590 42.059 -0.102 0.000 1.285 75 L HN 0.422 nan 8.230 nan 0.000 0.409 76 W N 4.812 126.111 121.300 -0.003 0.000 2.902 76 W HA 0.820 5.480 4.660 0.000 0.000 0.346 76 W C -0.830 175.636 176.519 -0.088 0.000 1.139 76 W CA -0.796 56.522 57.345 -0.046 0.000 1.139 76 W CB 2.128 31.577 29.460 -0.018 0.000 1.439 76 W HN 0.550 nan 8.180 nan 0.000 0.558 77 V N -1.125 118.847 119.914 0.097 0.000 3.147 77 V HA 0.710 4.829 4.120 -0.000 0.000 0.306 77 V C -1.419 174.666 176.094 -0.014 0.000 1.209 77 V CA -1.019 61.261 62.300 -0.035 0.000 1.023 77 V CB 1.349 33.001 31.823 -0.284 0.000 1.059 77 V HN 0.213 nan 8.190 nan 0.000 0.435 78 V N 2.393 122.308 119.914 0.001 0.000 2.357 78 V HA 0.937 5.057 4.120 -0.000 0.000 0.284 78 V C 0.443 176.558 176.094 0.034 0.000 1.018 78 V CA 0.562 62.874 62.300 0.019 0.000 0.841 78 V CB 0.952 32.783 31.823 0.013 0.000 0.991 78 V HN 1.557 nan 8.190 nan 0.000 0.437 79 A N 4.215 127.076 122.820 0.070 0.000 2.587 79 A HA 0.828 5.148 4.320 -0.000 0.000 0.293 79 A C -0.784 176.879 177.584 0.132 0.000 1.087 79 A CA -0.694 51.417 52.037 0.124 0.000 0.692 79 A CB 1.682 20.829 19.000 0.244 0.000 1.291 79 A HN 0.713 nan 8.150 nan 0.000 0.407 80 E N 1.221 121.494 120.200 0.121 0.000 2.267 80 E HA 0.374 4.724 4.350 -0.000 0.000 0.241 80 E C -0.514 176.159 176.600 0.121 0.000 0.950 80 E CA -0.240 56.220 56.400 0.100 0.000 0.776 80 E CB 0.695 30.434 29.700 0.065 0.000 1.207 80 E HN 0.757 nan 8.360 nan 0.000 0.436 81 D N 2.208 122.707 120.400 0.164 0.000 4.230 81 D HA -0.288 4.352 4.640 -0.000 0.000 0.138 81 D C 0.715 177.163 176.300 0.247 0.000 0.772 81 D CA 2.189 56.313 54.000 0.207 0.000 1.136 81 D CB -0.684 40.198 40.800 0.137 0.000 0.547 81 D HN 0.580 nan 8.370 nan 0.000 0.537 82 D N 0.684 121.113 120.400 0.048 0.000 2.339 82 D HA -0.018 4.622 4.640 -0.000 0.000 0.217 82 D C 0.394 176.668 176.300 -0.044 0.000 1.050 82 D CA 0.010 53.859 54.000 -0.251 0.000 0.856 82 D CB -0.951 39.579 40.800 -0.450 0.000 0.922 82 D HN 0.492 nan 8.370 nan 0.000 0.518 83 N N 0.671 119.397 118.700 0.043 0.000 2.406 83 N HA 0.201 4.941 4.740 -0.000 0.000 0.251 83 N C -0.961 174.599 175.510 0.083 0.000 1.069 83 N CA -0.452 52.626 53.050 0.046 0.000 0.947 83 N CB 1.142 39.652 38.487 0.039 0.000 1.111 83 N HN -0.203 nan 8.380 nan 0.000 0.497 84 V N 6.114 126.070 119.914 0.070 0.000 2.368 84 V HA 0.093 4.213 4.120 -0.000 0.000 0.266 84 V C 1.266 177.379 176.094 0.032 0.000 1.045 84 V CA -0.271 62.072 62.300 0.072 0.000 0.899 84 V CB 1.099 32.966 31.823 0.074 0.000 1.006 84 V HN 0.731 nan 8.190 nan 0.000 0.470 85 L N 3.728 124.968 121.223 0.028 0.000 2.416 85 L HA 0.511 4.851 4.340 -0.000 0.000 0.216 85 L C 0.904 177.772 176.870 -0.003 0.000 1.098 85 L CA 0.776 55.623 54.840 0.010 0.000 0.840 85 L CB -0.005 42.061 42.059 0.011 0.000 0.981 85 L HN 0.759 nan 8.230 nan 0.000 0.462 86 A N -1.249 121.574 122.820 0.004 0.000 2.566 86 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 86 A C -1.113 176.484 177.584 0.022 0.000 1.071 86 A CA -0.276 51.759 52.037 -0.004 0.000 0.658 86 A CB 1.753 20.736 19.000 -0.028 0.000 1.285 86 A HN -0.135 nan 8.150 nan 0.000 0.427 87 S N -1.304 114.418 115.700 0.037 0.000 2.588 87 S HA 0.905 5.375 4.470 -0.000 0.000 0.269 87 S C -1.238 173.438 174.600 0.127 0.000 1.157 87 S CA 0.316 58.574 58.200 0.098 0.000 0.824 87 S CB 1.622 64.901 63.200 0.131 0.000 1.126 87 S HN 2.548 nan 8.310 nan 0.000 0.464 88 A N 1.913 124.868 122.820 0.224 0.000 2.594 88 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 88 A C -1.627 176.211 177.584 0.424 0.000 1.071 88 A CA -0.640 51.550 52.037 0.254 0.000 0.685 88 A CB 1.686 20.776 19.000 0.151 0.000 1.285 88 A HN 0.724 nan 8.150 nan 0.000 0.405 89 Q N -0.215 119.797 119.800 0.353 0.000 2.423 89 Q HA 0.707 5.047 4.340 -0.000 0.000 0.278 89 Q C -1.800 174.400 176.000 0.334 0.000 1.097 89 Q CA -0.899 55.104 55.803 0.334 0.000 0.809 89 Q CB 2.950 31.814 28.738 0.210 0.000 1.391 89 Q HN 0.636 nan 8.270 nan 0.000 0.428 90 L N 0.700 122.099 121.223 0.294 0.000 2.406 90 L HA 0.477 4.816 4.340 -0.000 0.000 0.272 90 L C -1.214 175.704 176.870 0.080 0.000 0.980 90 L CA -0.073 54.901 54.840 0.223 0.000 0.831 90 L CB 2.258 44.532 42.059 0.358 0.000 1.253 90 L HN 0.576 nan 8.230 nan 0.000 0.406 91 S N 5.944 121.678 115.700 0.057 0.000 2.423 91 S HA 0.538 5.008 4.470 -0.000 0.000 0.317 91 S C -0.388 174.233 174.600 0.035 0.000 1.065 91 S CA -0.624 57.594 58.200 0.030 0.000 1.111 91 S CB -0.139 63.083 63.200 0.036 0.000 0.968 91 S HN 0.597 nan 8.310 nan 0.000 0.474 92 L N 4.923 126.156 121.223 0.016 0.000 2.369 92 L HA 0.260 4.600 4.340 -0.000 0.000 0.279 92 L C 0.933 177.832 176.870 0.048 0.000 1.108 92 L CA -0.656 54.203 54.840 0.031 0.000 0.852 92 L CB 0.214 42.277 42.059 0.007 0.000 1.169 92 L HN 0.666 nan 8.230 nan 0.000 0.452 93 C N 4.374 123.717 119.300 0.072 0.000 2.642 93 C HA 0.014 4.473 4.460 -0.000 0.000 0.420 93 C C 1.471 176.492 174.990 0.052 0.000 1.349 93 C CA -0.179 58.881 59.018 0.070 0.000 1.821 93 C CB 0.012 27.803 27.740 0.086 0.000 2.637 93 C HN 0.864 nan 8.230 nan 0.000 0.605 94 Q N 2.474 122.298 119.800 0.041 0.000 2.217 94 Q HA 0.117 4.457 4.340 -0.000 0.000 0.217 94 Q C 0.230 176.247 176.000 0.027 0.000 0.844 94 Q CA -0.005 55.818 55.803 0.032 0.000 0.957 94 Q CB 0.293 29.045 28.738 0.024 0.000 1.127 94 Q HN 0.731 nan 8.270 nan 0.000 0.503 95 K N 1.856 122.273 120.400 0.028 0.000 2.436 95 K HA 0.027 4.346 4.320 -0.000 0.000 0.275 95 K C -1.799 174.813 176.600 0.019 0.000 0.999 95 K CA -1.197 55.103 56.287 0.021 0.000 0.980 95 K CB 0.468 32.979 32.500 0.019 0.000 0.919 95 K HN -0.197 nan 8.250 nan 0.000 0.484 96 P HA -0.207 nan 4.420 nan 0.000 0.220 96 P C 0.117 177.424 177.300 0.012 0.000 1.144 96 P CA 1.385 64.493 63.100 0.013 0.000 0.800 96 P CB -0.007 31.699 31.700 0.010 0.000 0.772 97 N N -2.540 116.166 118.700 0.010 0.000 2.234 97 N HA 0.144 4.884 4.740 -0.000 0.000 0.227 97 N C 1.005 176.519 175.510 0.006 0.000 1.151 97 N CA -0.141 52.912 53.050 0.006 0.000 0.865 97 N CB 0.137 38.624 38.487 -0.000 0.000 1.066 97 N HN -0.067 nan 8.380 nan 0.000 0.515 98 G N 0.353 109.163 108.800 0.015 0.000 3.969 98 G HA2 0.194 4.154 3.960 -0.000 0.000 0.291 98 G HA3 0.194 4.154 3.960 -0.000 0.000 0.291 98 G C 0.891 175.814 174.900 0.037 0.000 1.016 98 G CA -0.295 44.817 45.100 0.021 0.000 0.819 98 G HN 0.143 nan 8.290 nan 0.000 0.493 99 L N -0.035 121.209 121.223 0.036 0.000 2.265 99 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 99 L C 2.390 179.295 176.870 0.057 0.000 1.117 99 L CA 0.720 55.589 54.840 0.048 0.000 0.782 99 L CB -0.178 41.906 42.059 0.041 0.000 0.914 99 L HN 0.328 nan 8.230 nan 0.000 0.441 100 N N 1.040 119.768 118.700 0.047 0.000 2.515 100 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 100 N C 0.631 176.183 175.510 0.070 0.000 1.109 100 N CA -0.037 53.043 53.050 0.051 0.000 0.903 100 N CB 0.424 38.929 38.487 0.031 0.000 0.969 100 N HN 0.456 nan 8.380 nan 0.000 0.450 101 R N -0.437 120.111 120.500 0.080 0.000 2.892 101 R HA 0.787 5.126 4.340 -0.000 0.000 0.265 101 R C -1.447 174.939 176.300 0.144 0.000 1.025 101 R CA -0.887 55.286 56.100 0.122 0.000 0.982 101 R CB 1.731 32.102 30.300 0.119 0.000 1.185 101 R HN -0.103 nan 8.270 nan 0.000 0.484 102 A N 0.816 123.744 122.820 0.181 0.000 2.574 102 A HA 0.387 4.707 4.320 -0.000 0.000 0.297 102 A C -1.611 176.007 177.584 0.057 0.000 1.062 102 A CA -0.803 51.310 52.037 0.126 0.000 0.686 102 A CB 2.026 21.088 19.000 0.102 0.000 1.285 102 A HN 0.860 nan 8.150 nan 0.000 0.403 103 E N 1.682 121.849 120.200 -0.055 0.000 2.133 103 E HA 0.538 4.888 4.350 -0.000 0.000 0.274 103 E C -1.086 175.443 176.600 -0.119 0.000 0.930 103 E CA -0.520 55.696 56.400 -0.307 0.000 0.770 103 E CB 1.347 30.833 29.700 -0.356 0.000 1.104 103 E HN 0.466 nan 8.360 nan 0.000 0.403 104 V N 5.314 125.154 119.914 -0.122 0.000 2.614 104 V HA 0.132 4.252 4.120 -0.000 0.000 0.291 104 V C 0.151 176.231 176.094 -0.022 0.000 1.049 104 V CA 0.325 62.613 62.300 -0.020 0.000 1.038 104 V CB 0.820 32.617 31.823 -0.043 0.000 0.980 104 V HN 0.778 nan 8.190 nan 0.000 0.481 105 Q N 3.277 123.114 119.800 0.062 0.000 2.575 105 Q HA 0.465 4.805 4.340 -0.000 0.000 0.290 105 Q C -0.848 175.236 176.000 0.140 0.000 0.963 105 Q CA -1.150 54.703 55.803 0.082 0.000 0.783 105 Q CB 1.392 30.184 28.738 0.090 0.000 1.467 105 Q HN 0.298 nan 8.270 nan 0.000 0.402 106 K N 0.170 120.651 120.400 0.134 0.000 3.077 106 K HA -0.198 4.122 4.320 -0.000 0.000 0.264 106 K C -0.224 176.451 176.600 0.125 0.000 1.008 106 K CA 0.607 56.985 56.287 0.152 0.000 0.740 106 K CB -1.763 30.926 32.500 0.315 0.000 1.273 106 K HN 0.684 nan 8.250 nan 0.000 0.477 110 L N 5.824 127.019 121.223 -0.047 0.000 2.593 110 L HA 0.002 4.342 4.340 -0.000 0.000 0.287 110 L C -1.121 175.725 176.870 -0.040 0.000 1.243 110 L CA -0.578 54.242 54.840 -0.032 0.000 0.890 110 L CB 0.472 42.521 42.059 -0.016 0.000 1.134 110 L HN 0.485 nan 8.230 nan 0.000 0.502 111 P HA -0.217 nan 4.420 nan 0.000 0.216 111 P C 1.593 178.876 177.300 -0.029 0.000 1.157 111 P CA 1.669 64.747 63.100 -0.037 0.000 0.880 111 P CB 0.126 31.811 31.700 -0.025 0.000 0.791 112 S N -0.940 114.750 115.700 -0.017 0.000 2.442 112 S HA -0.042 4.428 4.470 -0.000 0.000 0.236 112 S C 1.756 176.346 174.600 -0.016 0.000 1.007 112 S CA 1.059 59.251 58.200 -0.013 0.000 0.965 112 S CB -1.068 62.129 63.200 -0.005 0.000 0.773 112 S HN 0.137 nan 8.310 nan 0.000 0.504 113 A N 0.812 123.619 122.820 -0.022 0.000 2.500 113 A HA 0.427 4.747 4.320 -0.000 0.000 0.267 113 A C 0.733 178.297 177.584 -0.033 0.000 1.290 113 A CA -0.713 51.311 52.037 -0.022 0.000 0.928 113 A CB 0.022 19.011 19.000 -0.018 0.000 1.066 113 A HN 0.413 nan 8.150 nan 0.000 0.516 114 R N -1.286 119.189 120.500 -0.042 0.000 2.560 114 R HA 0.444 4.783 4.340 -0.000 0.000 0.270 114 R C 1.232 177.510 176.300 -0.036 0.000 1.074 114 R CA 0.612 56.679 56.100 -0.055 0.000 1.140 114 R CB 0.364 30.622 30.300 -0.070 0.000 1.073 114 R HN 0.601 nan 8.270 nan 0.000 0.527 115 G N 0.982 109.762 108.800 -0.033 0.000 2.162 115 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 115 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 115 G C 0.613 175.510 174.900 -0.005 0.000 0.976 115 G CA 0.365 45.458 45.100 -0.013 0.000 0.655 115 G HN 0.616 nan 8.290 nan 0.000 0.533 116 R N -0.231 120.265 120.500 -0.008 0.000 2.468 116 R HA 0.427 4.767 4.340 -0.000 0.000 0.280 116 R C 1.859 178.162 176.300 0.005 0.000 0.963 116 R CA 0.555 56.654 56.100 -0.002 0.000 1.083 116 R CB 0.364 30.661 30.300 -0.005 0.000 1.200 116 R HN 1.197 nan 8.270 nan 0.000 0.541 117 G N 1.025 109.835 108.800 0.016 0.000 2.143 117 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 117 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 117 G C 0.721 175.638 174.900 0.029 0.000 0.981 117 G CA 0.021 45.141 45.100 0.033 0.000 0.665 117 G HN 0.260 nan 8.290 nan 0.000 0.528 118 L N 0.238 121.462 121.223 0.002 0.000 2.093 118 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 118 L C 3.091 179.948 176.870 -0.021 0.000 1.085 118 L CA 1.646 56.477 54.840 -0.014 0.000 0.755 118 L CB -0.864 41.176 42.059 -0.031 0.000 0.904 118 L HN 0.342 nan 8.230 nan 0.000 0.435 119 G N -0.042 108.725 108.800 -0.055 0.000 2.440 119 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 119 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 119 G C 1.790 176.813 174.900 0.206 0.000 1.154 119 G CA 0.656 45.678 45.100 -0.130 0.000 0.767 119 G HN 0.251 nan 8.290 nan 0.000 0.552 120 R N 0.226 120.893 120.500 0.279 0.000 2.115 120 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 120 R C 2.562 178.904 176.300 0.071 0.000 1.100 120 R CA 1.488 57.702 56.100 0.190 0.000 0.980 120 R CB -0.283 30.071 30.300 0.090 0.000 0.875 120 R HN 0.560 nan 8.270 nan 0.000 0.445 121 Q N 0.362 120.182 119.800 0.034 0.000 2.167 121 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 121 Q C 0.554 176.521 176.000 -0.054 0.000 0.970 121 Q CA 0.673 56.469 55.803 -0.011 0.000 0.855 121 Q CB 0.066 28.798 28.738 -0.010 0.000 0.911 121 Q HN 0.284 nan 8.270 nan 0.000 0.438 125 E N 1.821 121.893 120.200 -0.213 0.000 2.046 125 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 125 E C 2.025 178.376 176.600 -0.415 0.000 0.982 125 E CA 1.216 57.427 56.400 -0.316 0.000 0.800 125 E CB -0.137 29.261 29.700 -0.503 0.000 0.756 125 E HN 0.002 nan 8.360 nan 0.000 0.449 126 V N 1.411 120.958 119.914 -0.612 0.000 2.282 126 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 126 V C 2.132 178.157 176.094 -0.115 0.000 1.057 126 V CA 2.484 64.467 62.300 -0.529 0.000 1.032 126 V CB -0.595 31.008 31.823 -0.367 0.000 0.645 126 V HN 0.363 nan 8.190 nan 0.000 0.447 127 E N -0.450 119.721 120.200 -0.049 0.000 2.106 127 E HA -0.291 4.059 4.350 -0.000 0.000 0.192 127 E C 2.219 178.840 176.600 0.036 0.000 0.984 127 E CA 1.323 57.741 56.400 0.030 0.000 0.806 127 E CB -0.151 29.570 29.700 0.036 0.000 0.750 127 E HN 0.599 nan 8.360 nan 0.000 0.458 128 Q N 1.008 120.815 119.800 0.011 0.000 2.079 128 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 128 Q C 2.060 178.123 176.000 0.105 0.000 0.974 128 Q CA 1.249 57.078 55.803 0.043 0.000 0.840 128 Q CB -0.055 28.696 28.738 0.022 0.000 0.898 128 Q HN 0.103 nan 8.270 nan 0.000 0.430 129 V N 0.886 120.884 119.914 0.139 0.000 2.427 129 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 129 V C 2.308 178.594 176.094 0.319 0.000 1.051 129 V CA 1.476 63.952 62.300 0.292 0.000 1.048 129 V CB -1.246 30.836 31.823 0.432 0.000 0.666 129 V HN 0.520 nan 8.190 nan 0.000 0.456 130 A N 0.080 123.023 122.820 0.204 0.000 1.883 130 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 130 A C 2.413 180.110 177.584 0.188 0.000 1.186 130 A CA 2.309 54.455 52.037 0.182 0.000 0.624 130 A CB -0.811 18.271 19.000 0.136 0.000 0.822 130 A HN 0.328 nan 8.150 nan 0.000 0.444 131 V N 0.327 120.325 119.914 0.141 0.000 2.343 131 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 131 V C 2.282 178.444 176.094 0.113 0.000 1.051 131 V CA 2.091 64.455 62.300 0.107 0.000 1.036 131 V CB -0.555 31.312 31.823 0.072 0.000 0.654 131 V HN 0.396 nan 8.190 nan 0.000 0.451 132 K N -0.763 119.723 120.400 0.144 0.000 2.504 132 K HA -0.027 4.293 4.320 -0.000 0.000 0.195 132 K C 1.288 177.881 176.600 -0.011 0.000 1.036 132 K CA 0.846 57.181 56.287 0.080 0.000 0.984 132 K CB -0.338 32.218 32.500 0.093 0.000 0.788 132 K HN 0.615 nan 8.250 nan 0.000 0.488 133 H N 0.463 119.577 119.070 0.073 0.000 2.512 133 H HA 0.176 4.731 4.556 -0.000 0.000 0.276 133 H C -0.353 175.010 175.328 0.059 0.000 1.126 133 H CA -0.173 55.915 56.048 0.067 0.000 1.060 133 H CB 0.444 30.256 29.762 0.083 0.000 1.646 133 H HN 0.039 nan 8.280 nan 0.000 0.571 134 K N 1.389 121.862 120.400 0.121 0.000 3.077 134 K HA -0.166 4.154 4.320 -0.000 0.000 0.264 134 K C -0.494 176.165 176.600 0.098 0.000 1.008 134 K CA 0.298 56.637 56.287 0.086 0.000 0.740 134 K CB -0.657 31.877 32.500 0.057 0.000 1.273 134 K HN 0.181 nan 8.250 nan 0.000 0.477 135 R N 0.122 120.694 120.500 0.120 0.000 2.233 135 R HA 0.137 4.477 4.340 -0.000 0.000 0.334 135 R C 1.332 177.689 176.300 0.095 0.000 1.037 135 R CA 0.113 56.279 56.100 0.111 0.000 0.920 135 R CB 1.126 31.504 30.300 0.131 0.000 1.137 135 R HN 0.372 nan 8.270 nan 0.000 0.492 136 G N 1.922 110.767 108.800 0.076 0.000 2.534 136 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 136 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 136 G C 0.252 175.201 174.900 0.081 0.000 1.128 136 G CA 0.371 45.510 45.100 0.066 0.000 0.784 136 G HN 0.366 nan 8.290 nan 0.000 0.542 137 L N 0.478 121.760 121.223 0.098 0.000 2.381 137 L HA 0.631 4.970 4.340 -0.000 0.000 0.274 137 L C -1.143 175.844 176.870 0.196 0.000 0.988 137 L CA -0.768 54.152 54.840 0.134 0.000 0.824 137 L CB 1.858 43.967 42.059 0.083 0.000 1.263 137 L HN -0.127 nan 8.230 nan 0.000 0.410 138 L N 6.031 127.400 121.223 0.243 0.000 2.333 138 L HA 0.586 4.925 4.340 -0.000 0.000 0.280 138 L C -0.695 176.389 176.870 0.357 0.000 1.004 138 L CA -0.730 54.268 54.840 0.263 0.000 0.820 138 L CB 1.341 43.559 42.059 0.265 0.000 1.247 138 L HN 0.742 nan 8.230 nan 0.000 0.416 139 H N 3.461 122.638 119.070 0.179 0.000 2.855 139 H HA 0.888 5.444 4.556 -0.000 0.000 0.363 139 H C -1.195 174.182 175.328 0.082 0.000 1.185 139 H CA -1.081 55.070 56.048 0.172 0.000 1.174 139 H CB 2.438 32.276 29.762 0.126 0.000 1.857 139 H HN 0.474 nan 8.280 nan 0.000 0.565 140 L N -1.351 119.874 121.223 0.002 0.000 3.079 140 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 140 L C -1.981 174.877 176.870 -0.020 0.000 1.026 140 L CA -0.823 53.940 54.840 -0.128 0.000 0.963 140 L CB 2.080 43.959 42.059 -0.300 0.000 1.526 140 L HN 0.936 nan 8.230 nan 0.000 0.397 141 D N -0.726 119.643 120.400 -0.052 0.000 2.756 141 D HA 0.680 5.320 4.640 -0.000 0.000 0.226 141 D C -1.422 174.862 176.300 -0.027 0.000 1.186 141 D CA -0.224 53.752 54.000 -0.041 0.000 0.845 141 D CB 2.758 43.471 40.800 -0.145 0.000 1.610 141 D HN 0.828 nan 8.370 nan 0.000 0.465 142 T N -0.442 114.123 114.554 0.020 0.000 2.885 142 T HA 0.181 4.531 4.350 -0.000 0.000 0.322 142 T C -1.271 173.484 174.700 0.092 0.000 1.387 142 T CA -0.617 61.522 62.100 0.064 0.000 1.041 142 T CB 1.746 70.674 68.868 0.101 0.000 1.287 142 T HN 0.504 nan 8.240 nan 0.000 0.491 143 E N 1.899 122.159 120.200 0.099 0.000 2.765 143 E HA 0.254 4.604 4.350 -0.000 0.000 0.256 143 E C 0.116 176.757 176.600 0.068 0.000 0.935 143 E CA 0.009 56.461 56.400 0.086 0.000 0.954 143 E CB 0.323 29.950 29.700 -0.122 0.000 0.908 143 E HN 0.703 nan 8.360 nan 0.000 0.500 144 A N 3.571 126.458 122.820 0.112 0.000 2.440 144 A HA 0.449 4.769 4.320 -0.000 0.000 0.251 144 A C 1.242 178.854 177.584 0.046 0.000 1.089 144 A CA 0.412 52.507 52.037 0.097 0.000 0.779 144 A CB 0.291 19.354 19.000 0.104 0.000 1.022 144 A HN 1.028 nan 8.150 nan 0.000 0.492 145 G N 1.357 110.188 108.800 0.052 0.000 2.179 145 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 145 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 145 G C 0.624 175.523 174.900 -0.002 0.000 0.977 145 G CA 0.956 46.070 45.100 0.024 0.000 0.641 145 G HN 2.097 nan 8.290 nan 0.000 0.533 146 S N -0.803 114.890 115.700 -0.011 0.000 2.632 146 S HA 0.617 5.087 4.470 -0.000 0.000 0.267 146 S C 1.523 176.108 174.600 -0.025 0.000 1.276 146 S CA 0.031 58.209 58.200 -0.037 0.000 0.998 146 S CB 2.050 65.216 63.200 -0.058 0.000 0.953 146 S HN 0.739 nan 8.310 nan 0.000 0.547 147 V N 1.730 121.617 119.914 -0.045 0.000 2.380 147 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 147 V C 2.942 179.006 176.094 -0.049 0.000 1.063 147 V CA 2.367 64.640 62.300 -0.045 0.000 1.055 147 V CB -1.776 30.007 31.823 -0.067 0.000 0.657 147 V HN 1.020 nan 8.190 nan 0.000 0.455 148 A N -0.859 121.916 122.820 -0.075 0.000 2.024 148 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 148 A C 2.214 179.777 177.584 -0.034 0.000 1.164 148 A CA 1.819 53.798 52.037 -0.097 0.000 0.643 148 A CB -0.368 18.606 19.000 -0.044 0.000 0.806 148 A HN 0.627 nan 8.150 nan 0.000 0.451 149 E N -0.389 119.809 120.200 -0.003 0.000 2.028 149 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 149 E C 2.398 178.976 176.600 -0.036 0.000 0.988 149 E CA 1.064 57.456 56.400 -0.013 0.000 0.799 149 E CB -0.310 29.450 29.700 0.100 0.000 0.755 149 E HN 0.601 nan 8.360 nan 0.000 0.447 150 A N 0.948 123.768 122.820 -0.000 0.000 1.972 150 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 150 A C 1.926 179.477 177.584 -0.055 0.000 1.169 150 A CA 0.945 52.978 52.037 -0.006 0.000 0.635 150 A CB -0.654 18.349 19.000 0.004 0.000 0.810 150 A HN 0.297 nan 8.150 nan 0.000 0.446 151 F N -0.478 119.330 119.950 -0.236 0.000 2.051 151 F HA -0.192 4.335 4.527 -0.001 0.000 0.296 151 F C 2.142 177.721 175.800 -0.369 0.000 1.122 151 F CA 1.860 59.652 58.000 -0.346 0.000 1.201 151 F CB -0.668 38.009 39.000 -0.538 0.000 0.978 151 F HN 0.309 nan 8.300 nan 0.000 0.472 152 Y N -0.494 119.615 120.300 -0.318 0.000 2.207 152 Y HA -0.247 4.302 4.550 -0.000 0.000 0.287 152 Y C 3.035 178.786 175.900 -0.248 0.000 1.156 152 Y CA 1.401 59.212 58.100 -0.483 0.000 1.182 152 Y CB -0.885 37.106 38.460 -0.782 0.000 0.979 152 Y HN 0.195 nan 8.280 nan 0.000 0.521 153 S N -0.163 115.500 115.700 -0.062 0.000 2.382 153 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 153 S C 2.221 176.811 174.600 -0.016 0.000 1.027 153 S CA 1.049 59.294 58.200 0.074 0.000 0.991 153 S CB -0.455 62.808 63.200 0.104 0.000 0.823 153 S HN 0.461 nan 8.310 nan 0.000 0.469 154 A N 0.332 123.077 122.820 -0.126 0.000 2.067 154 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 154 A C 1.654 179.132 177.584 -0.176 0.000 1.158 154 A CA 0.850 52.797 52.037 -0.150 0.000 0.661 154 A CB -0.366 18.520 19.000 -0.190 0.000 0.801 154 A HN 0.500 nan 8.150 nan 0.000 0.452 155 L N -1.141 119.950 121.223 -0.220 0.000 2.627 155 L HA 0.389 4.729 4.340 -0.000 0.000 0.232 155 L C 1.345 178.212 176.870 -0.004 0.000 1.150 155 L CA 0.836 55.600 54.840 -0.126 0.000 0.917 155 L CB -0.535 41.436 42.059 -0.145 0.000 1.104 155 L HN 0.609 nan 8.230 nan 0.000 0.445 156 A N -2.103 120.708 122.820 -0.015 0.000 2.846 156 A HA -0.293 4.027 4.320 -0.000 0.000 0.287 156 A C -0.090 177.415 177.584 -0.130 0.000 1.469 156 A CA 0.490 52.490 52.037 -0.061 0.000 0.757 156 A CB -2.777 16.154 19.000 -0.115 0.000 1.033 156 A HN 0.262 nan 8.150 nan 0.000 0.516 157 Y N -0.279 120.005 120.300 -0.026 0.000 2.320 157 Y HA 0.514 5.064 4.550 -0.001 0.000 0.324 157 Y C 1.328 177.223 175.900 -0.008 0.000 1.190 157 Y CA 0.536 58.627 58.100 -0.014 0.000 1.215 157 Y CB 1.307 39.829 38.460 0.104 0.000 1.221 157 Y HN 0.336 nan 8.280 nan 0.000 0.486 158 T N 4.448 118.842 114.554 -0.267 0.000 2.806 158 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 158 T C -0.143 174.315 174.700 -0.403 0.000 0.966 158 T CA -0.770 61.086 62.100 -0.407 0.000 1.060 158 T CB 0.337 68.704 68.868 -0.835 0.000 0.927 158 T HN 0.432 nan 8.240 nan 0.000 0.485 159 R N 3.327 123.539 120.500 -0.479 0.000 2.248 159 R HA 0.276 4.616 4.340 -0.000 0.000 0.328 159 R C 0.599 176.688 176.300 -0.351 0.000 1.067 159 R CA -0.224 55.358 56.100 -0.863 0.000 0.924 159 R CB 0.218 30.090 30.300 -0.714 0.000 1.013 159 R HN 0.485 nan 8.270 nan 0.000 0.454 160 V N 3.831 123.601 119.914 -0.239 0.000 2.535 160 V HA 0.216 4.336 4.120 -0.000 0.000 0.246 160 V C 1.159 177.207 176.094 -0.077 0.000 1.045 160 V CA 1.443 63.714 62.300 -0.049 0.000 1.058 160 V CB -0.310 31.535 31.823 0.036 0.000 0.689 160 V HN 1.093 nan 8.190 nan 0.000 0.461 161 G N -0.423 108.305 108.800 -0.119 0.000 2.346 161 G HA2 0.096 4.056 3.960 -0.000 0.000 0.294 161 G HA3 0.096 4.056 3.960 -0.000 0.000 0.294 161 G C -1.345 173.520 174.900 -0.058 0.000 1.294 161 G CA -0.771 44.285 45.100 -0.072 0.000 0.962 161 G HN 0.229 nan 8.290 nan 0.000 0.508 162 E N -1.029 119.151 120.200 -0.032 0.000 2.249 162 E HA 0.702 5.052 4.350 -0.000 0.000 0.263 162 E C -0.701 175.885 176.600 -0.023 0.000 0.950 162 E CA -0.826 55.558 56.400 -0.026 0.000 0.827 162 E CB 2.410 32.111 29.700 0.003 0.000 1.220 162 E HN 0.368 nan 8.360 nan 0.000 0.411 163 L N 3.069 124.269 121.223 -0.037 0.000 2.316 163 L HA 0.393 4.733 4.340 -0.000 0.000 0.280 163 L C -2.266 174.641 176.870 0.062 0.000 1.006 163 L CA -2.135 52.715 54.840 0.016 0.000 0.836 163 L CB 1.520 43.589 42.059 0.017 0.000 1.221 163 L HN 0.257 nan 8.230 nan 0.000 0.418 164 P HA 0.082 nan 4.420 nan 0.000 0.275 164 P C 0.579 177.916 177.300 0.062 0.000 1.227 164 P CA 0.289 63.423 63.100 0.057 0.000 0.781 164 P CB 1.272 32.994 31.700 0.038 0.000 0.906 165 G N 2.101 110.921 108.800 0.033 0.000 2.323 165 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.292 165 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.292 165 G C 0.439 175.328 174.900 -0.017 0.000 1.040 165 G CA 0.466 45.559 45.100 -0.011 0.000 0.942 165 G HN 0.614 nan 8.290 nan 0.000 0.506 166 Y N -0.492 119.711 120.300 -0.161 0.000 2.286 166 Y HA 0.237 4.786 4.550 -0.000 0.000 0.293 166 Y C 1.899 177.676 175.900 -0.204 0.000 1.124 166 Y CA 1.642 59.653 58.100 -0.149 0.000 1.178 166 Y CB 0.251 38.645 38.460 -0.108 0.000 1.010 166 Y HN 1.081 nan 8.280 nan 0.000 0.536 167 C N -1.607 117.534 119.300 -0.265 0.000 3.306 167 C HA 0.868 5.328 4.460 -0.000 0.000 0.335 167 C C -0.584 174.181 174.990 -0.376 0.000 1.382 167 C CA -1.107 57.733 59.018 -0.298 0.000 1.254 167 C CB 0.661 28.308 27.740 -0.155 0.000 1.555 167 C HN 0.460 nan 8.230 nan 0.000 0.463 168 A N 1.157 123.899 122.820 -0.129 0.000 2.295 168 A HA 0.862 5.181 4.320 -0.000 0.000 0.318 168 A C 0.510 178.196 177.584 0.170 0.000 1.134 168 A CA 0.446 52.492 52.037 0.015 0.000 0.827 168 A CB 0.461 19.459 19.000 -0.003 0.000 1.136 168 A HN 1.947 nan 8.150 nan 0.000 0.493 169 T N -0.472 114.220 114.554 0.231 0.000 2.766 169 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 169 T C -1.944 172.786 174.700 0.050 0.000 1.024 169 T CA -1.044 61.133 62.100 0.129 0.000 1.018 169 T CB 0.185 69.086 68.868 0.056 0.000 1.002 169 T HN 0.307 nan 8.240 nan 0.000 0.532 170 P HA -0.065 nan 4.420 nan 0.000 0.223 170 P C 0.850 178.153 177.300 0.006 0.000 1.144 170 P CA 1.039 64.133 63.100 -0.011 0.000 0.783 170 P CB -0.083 31.585 31.700 -0.054 0.000 0.771 171 D N -2.746 117.661 120.400 0.011 0.000 2.349 171 D HA 0.139 4.779 4.640 -0.000 0.000 0.214 171 D C 1.403 177.714 176.300 0.018 0.000 1.063 171 D CA 0.439 54.447 54.000 0.014 0.000 0.847 171 D CB -0.409 40.396 40.800 0.009 0.000 0.933 171 D HN 0.202 nan 8.370 nan 0.000 0.513 172 G N 0.349 109.164 108.800 0.025 0.000 2.278 172 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.210 172 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.210 172 G C 0.226 175.143 174.900 0.029 0.000 1.000 172 G CA -0.447 44.666 45.100 0.021 0.000 0.635 172 G HN 0.367 nan 8.290 nan 0.000 0.495 173 R N 0.771 121.299 120.500 0.046 0.000 2.421 173 R HA 0.467 4.807 4.340 -0.000 0.000 0.305 173 R C 0.484 176.840 176.300 0.093 0.000 1.039 173 R CA -0.157 55.979 56.100 0.060 0.000 1.003 173 R CB 0.524 30.861 30.300 0.063 0.000 0.959 173 R HN 0.299 nan 8.270 nan 0.000 0.427 174 L N 5.439 126.692 121.223 0.050 0.000 2.410 174 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 174 L C 0.749 177.660 176.870 0.068 0.000 1.152 174 L CA 0.142 54.989 54.840 0.011 0.000 0.855 174 L CB 0.138 42.186 42.059 -0.017 0.000 1.129 174 L HN 0.707 nan 8.230 nan 0.000 0.463 175 H N 2.180 121.273 119.070 0.039 0.000 2.985 175 H HA 0.597 5.153 4.556 -0.000 0.000 0.360 175 H C -3.064 172.310 175.328 0.076 0.000 1.221 175 H CA -2.693 53.383 56.048 0.046 0.000 1.121 175 H CB 1.874 31.657 29.762 0.036 0.000 1.854 175 H HN 0.217 nan 8.280 nan 0.000 0.551 176 P HA 0.202 nan 4.420 nan 0.000 0.278 176 P C -0.318 177.101 177.300 0.198 0.000 1.258 176 P CA -0.263 62.914 63.100 0.129 0.000 0.811 176 P CB 1.143 32.901 31.700 0.096 0.000 1.063 177 T N -0.150 114.419 114.554 0.025 0.000 2.940 177 T HA 0.728 5.078 4.350 -0.000 0.000 0.288 177 T C -1.186 173.473 174.700 -0.068 0.000 1.033 177 T CA -0.600 61.469 62.100 -0.051 0.000 1.033 177 T CB 0.364 68.978 68.868 -0.422 0.000 1.079 177 T HN 0.343 nan 8.240 nan 0.000 0.496 178 A N 4.153 126.979 122.820 0.009 0.000 2.331 178 A HA 0.704 5.024 4.320 -0.000 0.000 0.320 178 A C -0.473 177.159 177.584 0.080 0.000 1.138 178 A CA -0.722 51.349 52.037 0.057 0.000 0.790 178 A CB 0.488 19.609 19.000 0.202 0.000 1.206 178 A HN 0.721 nan 8.150 nan 0.000 0.470 179 I N 2.393 122.958 120.570 -0.009 0.000 2.395 179 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 179 I C -0.653 175.460 176.117 -0.006 0.000 1.023 179 I CA 0.098 61.415 61.300 0.028 0.000 1.350 179 I CB 0.066 38.066 38.000 0.000 0.000 1.409 179 I HN 0.594 nan 8.210 nan 0.000 0.507 180 Y N 6.212 126.537 120.300 0.043 0.000 2.576 180 Y HA 0.640 5.190 4.550 -0.000 0.000 0.346 180 Y C -0.067 175.980 175.900 0.245 0.000 1.018 180 Y CA -0.801 57.345 58.100 0.076 0.000 1.050 180 Y CB 2.233 40.654 38.460 -0.066 0.000 1.280 180 Y HN 0.481 nan 8.280 nan 0.000 0.474 181 F N -0.509 119.636 119.950 0.325 0.000 2.711 181 F HA 0.794 5.321 4.527 -0.000 0.000 0.313 181 F C -1.873 174.042 175.800 0.192 0.000 1.141 181 F CA -1.356 56.814 58.000 0.284 0.000 0.941 181 F CB 2.078 41.166 39.000 0.146 0.000 1.349 181 F HN 0.314 nan 8.300 nan 0.000 0.464 182 K N 1.111 121.671 120.400 0.266 0.000 2.553 182 K HA 0.476 4.796 4.320 -0.000 0.000 0.250 182 K C -1.753 174.962 176.600 0.192 0.000 0.953 182 K CA -0.504 55.717 56.287 -0.109 0.000 0.800 182 K CB 2.303 34.401 32.500 -0.671 0.000 1.243 182 K HN 0.880 nan 8.250 nan 0.000 0.435 183 T N 4.984 119.655 114.554 0.195 0.000 2.733 183 T HA 0.327 4.677 4.350 -0.000 0.000 0.294 183 T C 0.185 174.919 174.700 0.057 0.000 0.956 183 T CA -0.445 61.754 62.100 0.165 0.000 0.987 183 T CB 0.173 69.153 68.868 0.187 0.000 0.920 183 T HN 0.367 nan 8.240 nan 0.000 0.470 184 L N 0.000 121.254 121.223 0.051 0.000 2.949 184 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 184 L CA 0.000 54.856 54.840 0.026 0.000 0.813 184 L CB 0.000 42.083 42.059 0.040 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502