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 1ghe_1_A DATA FIRST_RESID 4 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.612 177.584 0.046 0.000 1.274 4 A CA 0.000 52.065 52.037 0.046 0.000 0.836 4 A CB 0.000 19.021 19.000 0.036 0.000 0.831 5 Q N 1.313 121.148 119.800 0.057 0.000 2.397 5 Q HA 0.419 4.758 4.340 -0.001 0.000 0.275 5 Q C -1.087 174.946 176.000 0.055 0.000 1.090 5 Q CA -0.814 55.023 55.803 0.057 0.000 0.809 5 Q CB 2.573 31.354 28.738 0.071 0.000 1.362 5 Q HN 0.821 nan 8.270 nan 0.000 0.431 6 L N 2.805 124.061 121.223 0.055 0.000 2.319 6 L HA 0.402 4.742 4.340 -0.001 0.000 0.280 6 L C -0.875 176.059 176.870 0.108 0.000 1.099 6 L CA 0.341 55.222 54.840 0.069 0.000 0.828 6 L CB 0.187 42.276 42.059 0.049 0.000 1.150 6 L HN 0.485 nan 8.230 nan 0.000 0.442 7 R N 4.542 125.113 120.500 0.118 0.000 2.628 7 R HA 0.381 4.721 4.340 -0.001 0.000 0.288 7 R C -0.840 175.549 176.300 0.149 0.000 0.980 7 R CA -0.849 55.322 56.100 0.118 0.000 0.891 7 R CB 2.048 32.371 30.300 0.039 0.000 1.188 7 R HN 0.676 nan 8.270 nan 0.000 0.450 8 R N 1.722 122.301 120.500 0.132 0.000 2.265 8 R HA 0.329 4.668 4.340 -0.001 0.000 0.314 8 R C -0.530 175.702 176.300 -0.113 0.000 1.053 8 R CA -0.370 55.647 56.100 -0.138 0.000 0.931 8 R CB 0.835 31.036 30.300 -0.165 0.000 1.024 8 R HN 0.310 nan 8.270 nan 0.000 0.457 9 V N 4.536 124.346 119.914 -0.174 0.000 2.649 9 V HA 0.277 4.396 4.120 -0.001 0.000 0.292 9 V C 0.563 176.657 176.094 0.000 0.000 1.055 9 V CA -0.097 62.197 62.300 -0.009 0.000 1.023 9 V CB 1.294 33.130 31.823 0.022 0.000 0.992 9 V HN 1.061 nan 8.190 nan 0.000 0.480 10 T N 1.001 115.610 114.554 0.091 0.000 2.888 10 T HA 0.673 5.022 4.350 -0.001 0.000 0.288 10 T C 1.050 175.813 174.700 0.104 0.000 1.063 10 T CA -0.076 62.057 62.100 0.056 0.000 1.010 10 T CB 1.858 70.752 68.868 0.043 0.000 1.214 10 T HN 0.677 nan 8.240 nan 0.000 0.533 11 A N 0.393 123.239 122.820 0.043 0.000 1.940 11 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 11 A C 2.122 179.758 177.584 0.087 0.000 1.176 11 A CA 1.429 53.485 52.037 0.032 0.000 0.631 11 A CB -0.866 18.122 19.000 -0.021 0.000 0.814 11 A HN 0.848 nan 8.150 nan 0.000 0.446 12 E N 0.249 120.492 120.200 0.071 0.000 2.152 12 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 12 E C 2.120 178.770 176.600 0.082 0.000 0.983 12 E CA 1.376 57.813 56.400 0.063 0.000 0.818 12 E CB -0.447 29.272 29.700 0.032 0.000 0.758 12 E HN 0.762 nan 8.360 nan 0.000 0.467 13 S N -0.393 115.380 115.700 0.122 0.000 2.556 13 S HA 0.048 4.518 4.470 -0.001 0.000 0.216 13 S C 1.677 176.399 174.600 0.202 0.000 0.970 13 S CA -0.473 57.798 58.200 0.117 0.000 0.912 13 S CB -0.373 62.940 63.200 0.188 0.000 0.790 13 S HN 0.128 nan 8.310 nan 0.000 0.504 14 F N 3.260 123.273 119.950 0.105 0.000 2.091 14 F HA -0.068 4.459 4.527 -0.001 0.000 0.299 14 F C 2.513 178.372 175.800 0.099 0.000 1.103 14 F CA 1.385 59.455 58.000 0.116 0.000 1.228 14 F CB -0.814 38.211 39.000 0.042 0.000 0.984 14 F HN 0.322 nan 8.300 nan 0.000 0.477 15 A N -0.732 122.192 122.820 0.173 0.000 1.940 15 A HA -0.297 4.022 4.320 -0.001 0.000 0.219 15 A C 2.339 179.891 177.584 -0.055 0.000 1.176 15 A CA 1.939 54.011 52.037 0.059 0.000 0.631 15 A CB -1.484 17.572 19.000 0.093 0.000 0.814 15 A HN 0.694 nan 8.150 nan 0.000 0.446 16 H N -2.083 116.866 119.070 -0.201 0.000 2.387 16 H HA -0.141 4.414 4.556 -0.001 0.000 0.299 16 H C 1.255 176.357 175.328 -0.376 0.000 1.090 16 H CA 2.020 57.859 56.048 -0.349 0.000 1.332 16 H CB 0.028 29.451 29.762 -0.565 0.000 1.386 16 H HN 0.694 nan 8.280 nan 0.000 0.516 17 Y N -0.120 120.127 120.300 -0.089 0.000 2.462 17 Y HA 0.087 4.637 4.550 -0.000 0.000 0.261 17 Y C 2.642 178.400 175.900 -0.237 0.000 1.146 17 Y CA -0.138 57.874 58.100 -0.147 0.000 1.283 17 Y CB 0.237 38.637 38.460 -0.100 0.000 1.090 17 Y HN 0.040 nan 8.280 nan 0.000 0.526 18 R N 0.349 120.708 120.500 -0.234 0.000 2.112 18 R HA -0.274 4.066 4.340 -0.001 0.000 0.242 18 R C 2.266 178.594 176.300 0.047 0.000 1.137 18 R CA 2.156 58.110 56.100 -0.244 0.000 0.944 18 R CB -0.606 29.587 30.300 -0.179 0.000 0.857 18 R HN 0.444 nan 8.270 nan 0.000 0.435 19 H N -0.866 118.233 119.070 0.048 0.000 2.321 19 H HA -0.070 4.486 4.556 -0.001 0.000 0.300 19 H C 1.794 177.142 175.328 0.033 0.000 1.087 19 H CA 1.859 57.989 56.048 0.137 0.000 1.319 19 H CB -0.211 29.602 29.762 0.086 0.000 1.379 19 H HN 0.458 nan 8.280 nan 0.000 0.501 20 G N 1.066 109.885 108.800 0.032 0.000 2.422 20 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 20 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 20 G C 1.811 176.694 174.900 -0.029 0.000 1.146 20 G CA 0.690 45.788 45.100 -0.003 0.000 0.769 20 G HN 0.378 nan 8.290 nan 0.000 0.547 21 L N 1.197 122.422 121.223 0.004 0.000 2.056 21 L HA 0.237 4.576 4.340 -0.001 0.000 0.207 21 L C 3.071 179.998 176.870 0.095 0.000 1.078 21 L CA 1.941 56.822 54.840 0.068 0.000 0.749 21 L CB -0.648 41.446 42.059 0.058 0.000 0.901 21 L HN 0.223 nan 8.230 nan 0.000 0.433 22 A N -1.204 121.606 122.820 -0.017 0.000 1.902 22 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 22 A C 2.199 179.658 177.584 -0.209 0.000 1.181 22 A CA 1.819 53.779 52.037 -0.129 0.000 0.623 22 A CB -0.583 18.128 19.000 -0.482 0.000 0.818 22 A HN 0.628 nan 8.150 nan 0.000 0.443 23 Q N -1.224 118.392 119.800 -0.307 0.000 2.170 23 Q HA -0.152 4.188 4.340 -0.001 0.000 0.203 23 Q C 2.076 178.051 176.000 -0.043 0.000 0.976 23 Q CA 1.371 57.036 55.803 -0.229 0.000 0.858 23 Q CB -0.297 28.263 28.738 -0.296 0.000 0.907 23 Q HN 0.615 nan 8.270 nan 0.000 0.433 24 L N 0.601 121.800 121.223 -0.040 0.000 2.056 24 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 24 L C 2.080 178.922 176.870 -0.048 0.000 1.078 24 L CA 1.368 56.198 54.840 -0.015 0.000 0.749 24 L CB -0.608 41.456 42.059 0.008 0.000 0.901 24 L HN 0.191 nan 8.230 nan 0.000 0.433 25 L N -1.166 120.005 121.223 -0.088 0.000 2.017 25 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 25 L C 2.342 179.086 176.870 -0.209 0.000 1.073 25 L CA 1.954 56.639 54.840 -0.259 0.000 0.745 25 L CB -0.901 40.868 42.059 -0.483 0.000 0.894 25 L HN 0.357 nan 8.230 nan 0.000 0.432 26 F N 0.522 120.319 119.950 -0.254 0.000 2.065 26 F HA -0.255 4.271 4.527 -0.000 0.000 0.298 26 F C 2.444 178.208 175.800 -0.059 0.000 1.112 26 F CA 2.128 60.035 58.000 -0.156 0.000 1.212 26 F CB -0.200 38.728 39.000 -0.121 0.000 0.975 26 F HN 0.159 nan 8.300 nan 0.000 0.476 27 E N -0.388 119.906 120.200 0.156 0.000 2.150 27 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 27 E C 2.245 178.805 176.600 -0.066 0.000 0.985 27 E CA 1.643 58.084 56.400 0.068 0.000 0.814 27 E CB -0.739 29.014 29.700 0.090 0.000 0.752 27 E HN 0.427 nan 8.360 nan 0.000 0.466 28 T N 0.946 115.433 114.554 -0.112 0.000 2.812 28 T HA -0.062 4.288 4.350 -0.001 0.000 0.264 28 T C 2.155 176.737 174.700 -0.197 0.000 1.042 28 T CA 0.918 62.934 62.100 -0.139 0.000 1.140 28 T CB -0.095 68.689 68.868 -0.139 0.000 0.870 28 T HN -0.034 nan 8.240 nan 0.000 0.445 29 V N 1.248 120.979 119.914 -0.305 0.000 2.307 29 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 29 V C 2.298 178.099 176.094 -0.487 0.000 1.045 29 V CA 1.499 63.554 62.300 -0.409 0.000 1.024 29 V CB -0.590 30.889 31.823 -0.572 0.000 0.651 29 V HN 0.561 nan 8.190 nan 0.000 0.449 30 H N 0.084 118.966 119.070 -0.313 0.000 2.555 30 H HA 0.068 4.624 4.556 -0.001 0.000 0.269 30 H C 2.194 177.421 175.328 -0.168 0.000 0.988 30 H CA 1.006 56.885 56.048 -0.282 0.000 1.178 30 H CB -0.195 29.303 29.762 -0.440 0.000 1.373 30 H HN 0.487 nan 8.280 nan 0.000 0.588 31 G N -0.552 108.195 108.800 -0.088 0.000 2.985 31 G HA2 0.193 4.153 3.960 -0.001 0.000 0.209 31 G HA3 0.193 4.153 3.960 -0.001 0.000 0.209 31 G C 1.274 176.128 174.900 -0.075 0.000 1.165 31 G CA 0.479 45.541 45.100 -0.064 0.000 0.776 31 G HN 0.548 nan 8.290 nan 0.000 0.541 32 G N -1.396 107.345 108.800 -0.099 0.000 2.176 32 G HA2 0.131 4.090 3.960 -0.001 0.000 0.232 32 G HA3 0.131 4.090 3.960 -0.001 0.000 0.232 32 G C 0.522 175.364 174.900 -0.098 0.000 0.986 32 G CA 0.176 45.223 45.100 -0.089 0.000 0.643 32 G HN 1.263 nan 8.290 nan 0.000 0.522 33 A N 0.155 122.909 122.820 -0.111 0.000 2.351 33 A HA 0.711 5.030 4.320 -0.001 0.000 0.257 33 A C 0.751 178.289 177.584 -0.076 0.000 1.087 33 A CA 0.757 52.734 52.037 -0.100 0.000 0.798 33 A CB 0.601 19.538 19.000 -0.105 0.000 1.033 33 A HN 1.002 nan 8.150 nan 0.000 0.488 34 S N 0.901 116.574 115.700 -0.046 0.000 2.464 34 S HA 0.374 4.843 4.470 -0.001 0.000 0.313 34 S C 0.367 174.978 174.600 0.019 0.000 1.078 34 S CA -0.157 58.057 58.200 0.024 0.000 1.096 34 S CB 0.249 63.532 63.200 0.139 0.000 1.032 34 S HN 1.279 nan 8.310 nan 0.000 0.498 35 V N -0.077 119.832 119.914 -0.008 0.000 2.909 35 V HA 0.716 4.835 4.120 -0.001 0.000 0.362 35 V C 0.952 177.020 176.094 -0.043 0.000 1.356 35 V CA -0.003 62.288 62.300 -0.016 0.000 1.195 35 V CB -0.372 31.420 31.823 -0.053 0.000 1.256 35 V HN 0.881 nan 8.190 nan 0.000 0.567 36 G N 0.141 108.865 108.800 -0.127 0.000 2.179 36 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.220 36 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.220 36 G C -0.355 174.062 174.900 -0.806 0.000 0.990 36 G CA 0.249 45.088 45.100 -0.436 0.000 0.646 36 G HN 0.553 nan 8.290 nan 0.000 0.517 40 D N 0.249 120.695 120.400 0.077 0.000 2.349 40 D HA 0.061 4.701 4.640 -0.001 0.000 0.224 40 D C 0.697 177.067 176.300 0.117 0.000 1.029 40 D CA -0.051 54.005 54.000 0.094 0.000 0.879 40 D CB -0.210 40.633 40.800 0.072 0.000 0.906 40 D HN 0.424 nan 8.370 nan 0.000 0.528 41 L N 2.745 124.023 121.223 0.091 0.000 2.559 41 L HA 0.079 4.419 4.340 -0.001 0.000 0.274 41 L C -0.319 176.687 176.870 0.227 0.000 1.205 41 L CA 0.305 55.185 54.840 0.068 0.000 0.907 41 L CB 0.269 42.233 42.059 -0.158 0.000 1.153 41 L HN 0.014 nan 8.230 nan 0.000 0.490 45 Q N 0.885 120.756 119.800 0.117 0.000 2.079 45 Q HA 0.045 4.385 4.340 -0.001 0.000 0.200 45 Q C 1.929 177.961 176.000 0.054 0.000 0.974 45 Q CA 1.594 57.460 55.803 0.106 0.000 0.840 45 Q CB -0.080 28.705 28.738 0.079 0.000 0.898 45 Q HN 0.415 nan 8.270 nan 0.000 0.430 46 A N 0.038 122.827 122.820 -0.052 0.000 1.933 46 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 46 A C 1.698 179.334 177.584 0.086 0.000 1.175 46 A CA 1.118 53.101 52.037 -0.090 0.000 0.628 46 A CB -0.821 18.065 19.000 -0.191 0.000 0.814 46 A HN 0.427 nan 8.150 nan 0.000 0.444 47 Y N -0.262 120.110 120.300 0.120 0.000 2.242 47 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 47 Y C 2.905 178.890 175.900 0.142 0.000 1.137 47 Y CA 0.690 58.862 58.100 0.119 0.000 1.181 47 Y CB -0.175 38.336 38.460 0.084 0.000 0.989 47 Y HN 0.367 nan 8.280 nan 0.000 0.527 48 A N -0.336 122.668 122.820 0.306 0.000 1.933 48 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 48 A C 1.871 179.607 177.584 0.254 0.000 1.175 48 A CA 1.551 53.732 52.037 0.240 0.000 0.628 48 A CB -1.279 17.851 19.000 0.216 0.000 0.814 48 A HN 0.757 nan 8.150 nan 0.000 0.444 49 W N 0.190 121.571 121.300 0.136 0.000 2.358 49 W HA -0.216 4.444 4.660 -0.000 0.000 0.303 49 W C 2.224 178.849 176.519 0.177 0.000 1.208 49 W CA 1.508 58.954 57.345 0.169 0.000 1.274 49 W CB -0.834 28.700 29.460 0.123 0.000 1.138 49 W HN 0.335 nan 8.180 nan 0.000 0.515 50 C N 0.985 120.270 119.300 -0.024 0.000 2.413 50 C HA -0.209 4.251 4.460 -0.001 0.000 0.276 50 C C 2.368 177.407 174.990 0.083 0.000 1.236 50 C CA 1.687 60.623 59.018 -0.137 0.000 1.735 50 C CB -1.279 26.552 27.740 0.152 0.000 2.031 50 C HN 0.343 nan 8.230 nan 0.000 0.474 51 D N 0.341 120.826 120.400 0.142 0.000 2.218 51 D HA -0.066 4.574 4.640 -0.001 0.000 0.204 51 D C 2.212 178.461 176.300 -0.085 0.000 0.976 51 D CA 1.602 55.643 54.000 0.068 0.000 0.853 51 D CB -0.707 40.150 40.800 0.094 0.000 0.939 51 D HN 0.614 nan 8.370 nan 0.000 0.481 52 G N 0.309 109.059 108.800 -0.082 0.000 2.559 52 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.216 52 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.216 52 G C 1.608 176.400 174.900 -0.180 0.000 1.126 52 G CA 0.094 45.135 45.100 -0.099 0.000 0.778 52 G HN 0.274 nan 8.290 nan 0.000 0.543 53 L N -0.674 120.383 121.223 -0.276 0.000 2.416 53 L HA 0.205 4.544 4.340 -0.001 0.000 0.216 53 L C 2.570 179.239 176.870 -0.336 0.000 1.098 53 L CA 0.265 54.940 54.840 -0.275 0.000 0.840 53 L CB -0.143 41.747 42.059 -0.281 0.000 0.981 53 L HN 0.120 nan 8.230 nan 0.000 0.462 54 K N 1.142 121.223 120.400 -0.532 0.000 2.044 54 K HA -0.216 4.104 4.320 -0.001 0.000 0.210 54 K C 2.192 178.569 176.600 -0.371 0.000 1.049 54 K CA 1.647 57.515 56.287 -0.697 0.000 0.927 54 K CB -0.074 31.927 32.500 -0.831 0.000 0.713 54 K HN 0.292 nan 8.250 nan 0.000 0.443 55 A N 1.340 124.012 122.820 -0.248 0.000 1.902 55 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 55 A C 1.671 179.176 177.584 -0.132 0.000 1.181 55 A CA 2.000 53.941 52.037 -0.160 0.000 0.623 55 A CB -0.506 18.427 19.000 -0.112 0.000 0.818 55 A HN 0.340 nan 8.150 nan 0.000 0.443 56 D N -0.124 120.198 120.400 -0.128 0.000 2.178 56 D HA -0.069 4.570 4.640 -0.001 0.000 0.202 56 D C 1.835 178.070 176.300 -0.108 0.000 0.974 56 D CA 0.846 54.788 54.000 -0.097 0.000 0.841 56 D CB -0.275 40.478 40.800 -0.079 0.000 0.953 56 D HN 0.518 nan 8.370 nan 0.000 0.478 57 I N 1.037 121.521 120.570 -0.144 0.000 2.252 57 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 57 I C 2.396 178.446 176.117 -0.112 0.000 1.102 57 I CA 0.961 62.180 61.300 -0.135 0.000 1.385 57 I CB -0.113 37.800 38.000 -0.145 0.000 1.064 57 I HN -0.074 nan 8.210 nan 0.000 0.414 58 A N 0.468 123.216 122.820 -0.120 0.000 1.969 58 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 58 A C 2.450 179.997 177.584 -0.061 0.000 1.169 58 A CA 1.605 53.591 52.037 -0.085 0.000 0.635 58 A CB -0.607 18.337 19.000 -0.094 0.000 0.810 58 A HN 0.432 nan 8.150 nan 0.000 0.445 59 A N -1.896 120.886 122.820 -0.064 0.000 2.016 59 A HA 0.368 4.688 4.320 -0.001 0.000 0.217 59 A C 1.977 179.542 177.584 -0.032 0.000 1.162 59 A CA 1.498 53.510 52.037 -0.042 0.000 0.662 59 A CB -0.776 18.199 19.000 -0.043 0.000 0.812 59 A HN 1.866 nan 8.150 nan 0.000 0.450 60 G N -1.057 107.713 108.800 -0.050 0.000 2.141 60 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.231 60 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.231 60 G C 1.024 175.886 174.900 -0.063 0.000 0.984 60 G CA 1.168 46.240 45.100 -0.047 0.000 0.660 60 G HN 1.379 nan 8.290 nan 0.000 0.525 61 S N -1.483 114.182 115.700 -0.059 0.000 2.478 61 S HA 0.537 5.007 4.470 -0.001 0.000 0.222 61 S C 0.672 175.233 174.600 -0.065 0.000 1.008 61 S CA 0.908 59.077 58.200 -0.052 0.000 0.928 61 S CB 0.566 63.749 63.200 -0.028 0.000 0.781 61 S HN 1.236 nan 8.310 nan 0.000 0.518 62 L N 1.594 122.769 121.223 -0.080 0.000 2.356 62 L HA 0.694 5.033 4.340 -0.001 0.000 0.277 62 L C -1.576 175.208 176.870 -0.143 0.000 0.996 62 L CA -0.916 53.877 54.840 -0.079 0.000 0.822 62 L CB 1.556 43.579 42.059 -0.060 0.000 1.256 62 L HN 0.092 nan 8.230 nan 0.000 0.413 63 L N 5.626 126.742 121.223 -0.179 0.000 2.317 63 L HA 0.673 5.012 4.340 -0.001 0.000 0.281 63 L C -0.815 175.771 176.870 -0.473 0.000 1.024 63 L CA -0.303 54.286 54.840 -0.419 0.000 0.810 63 L CB 1.709 43.458 42.059 -0.517 0.000 1.240 63 L HN 0.607 nan 8.230 nan 0.000 0.427 64 L N 2.876 123.728 121.223 -0.618 0.000 2.410 64 L HA 0.681 5.021 4.340 -0.001 0.000 0.270 64 L C -1.766 174.834 176.870 -0.450 0.000 0.983 64 L CA -0.142 54.508 54.840 -0.317 0.000 0.822 64 L CB 1.675 43.672 42.059 -0.103 0.000 1.285 64 L HN 0.424 nan 8.230 nan 0.000 0.409 65 W N 5.094 126.400 121.300 0.010 0.000 2.864 65 W HA 0.765 5.425 4.660 -0.000 0.000 0.343 65 W C -0.812 175.665 176.519 -0.071 0.000 1.109 65 W CA -0.811 56.517 57.345 -0.028 0.000 1.192 65 W CB 2.163 31.622 29.460 -0.002 0.000 1.426 65 W HN 0.533 nan 8.180 nan 0.000 0.529 66 V N -0.706 119.258 119.914 0.084 0.000 3.040 66 V HA 0.758 4.878 4.120 -0.001 0.000 0.312 66 V C -1.233 174.848 176.094 -0.021 0.000 1.115 66 V CA -1.025 61.249 62.300 -0.043 0.000 0.998 66 V CB 1.453 33.098 31.823 -0.295 0.000 1.042 66 V HN 0.203 nan 8.190 nan 0.000 0.433 67 V N 2.321 122.227 119.914 -0.013 0.000 2.357 67 V HA 0.909 5.028 4.120 -0.001 0.000 0.284 67 V C 0.404 176.498 176.094 0.001 0.000 1.018 67 V CA 0.465 62.768 62.300 0.005 0.000 0.841 67 V CB 0.906 32.736 31.823 0.011 0.000 0.991 67 V HN 1.496 nan 8.190 nan 0.000 0.437 68 A N 3.994 126.829 122.820 0.025 0.000 2.539 68 A HA 0.802 5.121 4.320 -0.001 0.000 0.296 68 A C -0.731 176.925 177.584 0.119 0.000 1.073 68 A CA -0.646 51.442 52.037 0.085 0.000 0.700 68 A CB 1.776 20.867 19.000 0.151 0.000 1.296 68 A HN 0.747 nan 8.150 nan 0.000 0.405 69 E N 2.004 122.276 120.200 0.121 0.000 2.101 69 E HA 0.380 4.730 4.350 -0.001 0.000 0.260 69 E C -0.303 176.380 176.600 0.139 0.000 0.897 69 E CA -0.324 56.140 56.400 0.107 0.000 0.744 69 E CB 0.432 30.175 29.700 0.072 0.000 1.140 69 E HN 0.732 nan 8.360 nan 0.000 0.419 70 D N 3.047 123.553 120.400 0.176 0.000 3.955 70 D HA -0.264 4.376 4.640 -0.001 0.000 0.142 70 D C 0.352 176.839 176.300 0.311 0.000 0.877 70 D CA 2.048 56.179 54.000 0.219 0.000 1.100 70 D CB -0.855 40.027 40.800 0.136 0.000 0.533 70 D HN 0.747 nan 8.370 nan 0.000 0.546 71 D N 0.771 121.252 120.400 0.136 0.000 2.339 71 D HA -0.035 4.604 4.640 -0.001 0.000 0.217 71 D C 0.655 176.999 176.300 0.075 0.000 1.050 71 D CA -0.056 53.902 54.000 -0.071 0.000 0.856 71 D CB -0.807 39.748 40.800 -0.408 0.000 0.922 71 D HN 0.408 nan 8.370 nan 0.000 0.518 72 N N 1.167 119.930 118.700 0.104 0.000 2.402 72 N HA 0.143 4.883 4.740 -0.001 0.000 0.252 72 N C -0.790 174.784 175.510 0.106 0.000 1.118 72 N CA -0.369 52.735 53.050 0.090 0.000 0.945 72 N CB 0.946 39.473 38.487 0.067 0.000 1.147 72 N HN -0.189 nan 8.380 nan 0.000 0.495 73 V N 6.163 126.134 119.914 0.096 0.000 2.389 73 V HA 0.061 4.181 4.120 -0.001 0.000 0.264 73 V C 1.350 177.463 176.094 0.032 0.000 1.049 73 V CA -0.162 62.176 62.300 0.064 0.000 0.932 73 V CB 1.069 32.925 31.823 0.056 0.000 1.011 73 V HN 0.726 nan 8.190 nan 0.000 0.475 74 L N 3.939 125.176 121.223 0.023 0.000 2.307 74 L HA 0.475 4.815 4.340 -0.001 0.000 0.211 74 L C 0.922 177.789 176.870 -0.005 0.000 1.099 74 L CA 0.826 55.672 54.840 0.009 0.000 0.816 74 L CB 0.039 42.104 42.059 0.010 0.000 0.952 74 L HN 0.760 nan 8.230 nan 0.000 0.455 75 A N -1.384 121.434 122.820 -0.002 0.000 2.601 75 A HA 0.683 5.002 4.320 -0.001 0.000 0.291 75 A C -1.101 176.494 177.584 0.018 0.000 1.075 75 A CA -0.301 51.731 52.037 -0.007 0.000 0.671 75 A CB 1.799 20.785 19.000 -0.024 0.000 1.277 75 A HN -0.143 nan 8.150 nan 0.000 0.417 76 S N -1.228 114.495 115.700 0.039 0.000 2.565 76 S HA 0.905 5.375 4.470 -0.001 0.000 0.269 76 S C -1.133 173.545 174.600 0.129 0.000 1.153 76 S CA 0.323 58.582 58.200 0.098 0.000 0.835 76 S CB 1.617 64.890 63.200 0.122 0.000 1.122 76 S HN 2.542 nan 8.310 nan 0.000 0.462 77 A N 1.886 124.838 122.820 0.221 0.000 2.606 77 A HA 0.833 5.153 4.320 -0.001 0.000 0.293 77 A C -1.686 176.128 177.584 0.384 0.000 1.082 77 A CA -0.631 51.554 52.037 0.245 0.000 0.685 77 A CB 1.721 20.827 19.000 0.177 0.000 1.284 77 A HN 0.717 nan 8.150 nan 0.000 0.408 78 Q N -0.438 119.560 119.800 0.331 0.000 2.389 78 Q HA 0.655 4.995 4.340 -0.001 0.000 0.277 78 Q C -1.836 174.349 176.000 0.309 0.000 1.082 78 Q CA -0.825 55.168 55.803 0.317 0.000 0.810 78 Q CB 2.951 31.819 28.738 0.216 0.000 1.374 78 Q HN 0.631 nan 8.270 nan 0.000 0.422 79 L N 0.965 122.372 121.223 0.307 0.000 2.372 79 L HA 0.503 4.842 4.340 -0.001 0.000 0.274 79 L C -1.196 175.732 176.870 0.097 0.000 0.988 79 L CA -0.032 54.944 54.840 0.227 0.000 0.833 79 L CB 2.086 44.354 42.059 0.348 0.000 1.236 79 L HN 0.550 nan 8.230 nan 0.000 0.410 80 S N 5.951 121.687 115.700 0.061 0.000 2.410 80 S HA 0.554 5.023 4.470 -0.001 0.000 0.304 80 S C -0.353 174.262 174.600 0.025 0.000 1.095 80 S CA -0.626 57.593 58.200 0.032 0.000 1.089 80 S CB -0.066 63.159 63.200 0.041 0.000 0.968 80 S HN 0.605 nan 8.310 nan 0.000 0.480 81 L N 4.722 125.945 121.223 0.000 0.000 2.360 81 L HA 0.294 4.634 4.340 -0.001 0.000 0.276 81 L C 0.827 177.718 176.870 0.034 0.000 1.121 81 L CA -0.685 54.159 54.840 0.007 0.000 0.845 81 L CB 0.483 42.517 42.059 -0.042 0.000 1.143 81 L HN 0.657 nan 8.230 nan 0.000 0.452 82 C N 4.133 123.470 119.300 0.062 0.000 2.648 82 C HA 0.042 4.502 4.460 -0.001 0.000 0.419 82 C C 1.447 176.466 174.990 0.048 0.000 1.352 82 C CA -0.353 58.704 59.018 0.066 0.000 1.816 82 C CB 0.142 27.934 27.740 0.087 0.000 2.598 82 C HN 0.803 nan 8.230 nan 0.000 0.598 83 Q N 2.608 122.431 119.800 0.039 0.000 2.247 83 Q HA 0.142 4.482 4.340 -0.001 0.000 0.211 83 Q C 0.325 176.342 176.000 0.028 0.000 0.861 83 Q CA 0.230 56.051 55.803 0.030 0.000 0.949 83 Q CB 0.104 28.856 28.738 0.022 0.000 1.115 83 Q HN 0.731 nan 8.270 nan 0.000 0.507 84 K N 1.729 122.147 120.400 0.030 0.000 2.401 84 K HA 0.043 4.362 4.320 -0.001 0.000 0.278 84 K C -1.701 174.912 176.600 0.022 0.000 1.018 84 K CA -1.278 55.024 56.287 0.024 0.000 0.981 84 K CB 0.536 33.050 32.500 0.023 0.000 0.933 84 K HN -0.208 nan 8.250 nan 0.000 0.477 85 P HA -0.235 nan 4.420 nan 0.000 0.217 85 P C 0.373 177.683 177.300 0.016 0.000 1.151 85 P CA 1.554 64.664 63.100 0.016 0.000 0.849 85 P CB 0.021 31.728 31.700 0.012 0.000 0.787 86 N N -2.359 116.349 118.700 0.013 0.000 2.230 86 N HA 0.098 4.838 4.740 -0.001 0.000 0.202 86 N C 1.169 176.687 175.510 0.012 0.000 1.119 86 N CA 0.033 53.089 53.050 0.010 0.000 0.851 86 N CB -0.099 38.389 38.487 0.003 0.000 0.990 86 N HN -0.025 nan 8.380 nan 0.000 0.497 87 G N 0.382 109.195 108.800 0.021 0.000 3.690 87 G HA2 0.188 4.148 3.960 -0.001 0.000 0.283 87 G HA3 0.188 4.148 3.960 -0.001 0.000 0.283 87 G C 0.907 175.834 174.900 0.044 0.000 1.057 87 G CA -0.346 44.772 45.100 0.029 0.000 0.821 87 G HN 0.174 nan 8.290 nan 0.000 0.526 88 L N 0.047 121.295 121.223 0.041 0.000 2.549 88 L HA -0.000 4.339 4.340 -0.001 0.000 0.229 88 L C 2.272 179.179 176.870 0.062 0.000 1.158 88 L CA 0.498 55.370 54.840 0.052 0.000 0.842 88 L CB -0.158 41.929 42.059 0.047 0.000 0.952 88 L HN 0.362 nan 8.230 nan 0.000 0.452 89 N N 1.004 119.737 118.700 0.054 0.000 2.422 89 N HA -0.038 4.702 4.740 -0.001 0.000 0.181 89 N C 0.664 176.223 175.510 0.082 0.000 1.080 89 N CA -0.144 52.942 53.050 0.060 0.000 0.893 89 N CB 0.528 39.039 38.487 0.040 0.000 0.973 89 N HN 0.432 nan 8.380 nan 0.000 0.456 90 R N -0.096 120.460 120.500 0.093 0.000 2.832 90 R HA 0.776 5.116 4.340 -0.001 0.000 0.271 90 R C -1.417 174.976 176.300 0.154 0.000 0.996 90 R CA -0.822 55.363 56.100 0.142 0.000 0.977 90 R CB 1.765 32.159 30.300 0.157 0.000 1.168 90 R HN -0.106 nan 8.270 nan 0.000 0.482 91 A N 1.077 124.001 122.820 0.174 0.000 2.549 91 A HA 0.395 4.714 4.320 -0.001 0.000 0.297 91 A C -1.507 176.053 177.584 -0.039 0.000 1.061 91 A CA -0.811 51.283 52.037 0.096 0.000 0.690 91 A CB 2.025 21.076 19.000 0.085 0.000 1.287 91 A HN 0.862 nan 8.150 nan 0.000 0.402 92 E N 1.196 121.317 120.200 -0.133 0.000 2.166 92 E HA 0.564 4.914 4.350 -0.001 0.000 0.275 92 E C -1.203 175.318 176.600 -0.130 0.000 0.941 92 E CA -0.529 55.651 56.400 -0.368 0.000 0.784 92 E CB 1.517 31.039 29.700 -0.296 0.000 1.115 92 E HN 0.441 nan 8.360 nan 0.000 0.399 93 V N 5.094 124.929 119.914 -0.131 0.000 2.465 93 V HA 0.235 4.355 4.120 -0.001 0.000 0.279 93 V C -0.028 176.065 176.094 -0.002 0.000 1.045 93 V CA -0.087 62.204 62.300 -0.015 0.000 0.938 93 V CB 1.076 32.882 31.823 -0.028 0.000 0.986 93 V HN 0.733 nan 8.190 nan 0.000 0.467 94 Q N 3.361 123.208 119.800 0.078 0.000 2.511 94 Q HA 0.517 4.857 4.340 -0.001 0.000 0.289 94 Q C -0.877 175.214 176.000 0.151 0.000 1.021 94 Q CA -1.147 54.716 55.803 0.100 0.000 0.785 94 Q CB 1.600 30.404 28.738 0.110 0.000 1.472 94 Q HN 0.312 nan 8.270 nan 0.000 0.411 95 K N 0.126 120.611 120.400 0.142 0.000 3.077 95 K HA -0.199 4.121 4.320 -0.001 0.000 0.264 95 K C -0.208 176.466 176.600 0.123 0.000 1.008 95 K CA 0.485 56.861 56.287 0.149 0.000 0.740 95 K CB -1.748 30.930 32.500 0.297 0.000 1.273 95 K HN 0.699 nan 8.250 nan 0.000 0.477 99 L N 5.531 126.724 121.223 -0.049 0.000 2.559 99 L HA 0.014 4.353 4.340 -0.001 0.000 0.282 99 L C -1.114 175.730 176.870 -0.043 0.000 1.232 99 L CA -0.570 54.249 54.840 -0.036 0.000 0.885 99 L CB 0.668 42.718 42.059 -0.016 0.000 1.131 99 L HN 0.511 nan 8.230 nan 0.000 0.498 100 P HA -0.232 nan 4.420 nan 0.000 0.216 100 P C 1.477 178.758 177.300 -0.033 0.000 1.157 100 P CA 1.762 64.837 63.100 -0.041 0.000 0.880 100 P CB 0.136 31.818 31.700 -0.030 0.000 0.791 101 S N -1.680 114.008 115.700 -0.020 0.000 2.555 101 S HA 0.094 4.564 4.470 -0.001 0.000 0.230 101 S C 1.677 176.267 174.600 -0.016 0.000 0.978 101 S CA 0.746 58.937 58.200 -0.015 0.000 0.934 101 S CB -0.803 62.394 63.200 -0.005 0.000 0.766 101 S HN 0.111 nan 8.310 nan 0.000 0.533 102 A N 0.777 123.583 122.820 -0.023 0.000 2.390 102 A HA 0.414 4.734 4.320 -0.001 0.000 0.232 102 A C 0.891 178.454 177.584 -0.034 0.000 1.233 102 A CA -0.641 51.383 52.037 -0.022 0.000 0.907 102 A CB 0.057 19.045 19.000 -0.019 0.000 0.967 102 A HN 0.433 nan 8.150 nan 0.000 0.512 103 R N -1.132 119.341 120.500 -0.045 0.000 2.615 103 R HA 0.426 4.766 4.340 -0.001 0.000 0.270 103 R C 1.150 177.427 176.300 -0.039 0.000 1.081 103 R CA 0.693 56.758 56.100 -0.059 0.000 1.154 103 R CB 0.240 30.494 30.300 -0.076 0.000 1.063 103 R HN 0.589 nan 8.270 nan 0.000 0.519 104 G N 0.986 109.765 108.800 -0.036 0.000 2.147 104 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.244 104 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.244 104 G C 0.496 175.391 174.900 -0.009 0.000 1.005 104 G CA 0.303 45.393 45.100 -0.017 0.000 0.713 104 G HN 0.631 nan 8.290 nan 0.000 0.515 105 R N -0.831 119.664 120.500 -0.009 0.000 2.535 105 R HA 0.424 4.764 4.340 -0.001 0.000 0.323 105 R C 1.806 178.109 176.300 0.004 0.000 0.979 105 R CA 0.558 56.656 56.100 -0.003 0.000 1.120 105 R CB 0.664 30.961 30.300 -0.006 0.000 1.306 105 R HN 1.224 nan 8.270 nan 0.000 0.540 106 G N 1.093 109.901 108.800 0.013 0.000 2.157 106 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.248 106 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.248 106 G C 0.745 175.662 174.900 0.028 0.000 0.979 106 G CA 0.135 45.252 45.100 0.028 0.000 0.650 106 G HN 0.221 nan 8.290 nan 0.000 0.529 107 L N 0.393 121.620 121.223 0.007 0.000 2.093 107 L HA 0.061 4.401 4.340 -0.001 0.000 0.208 107 L C 3.093 179.963 176.870 -0.000 0.000 1.085 107 L CA 1.753 56.590 54.840 -0.004 0.000 0.755 107 L CB -0.803 41.243 42.059 -0.022 0.000 0.904 107 L HN 0.349 nan 8.230 nan 0.000 0.435 108 G N -0.144 108.648 108.800 -0.014 0.000 2.418 108 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.217 108 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.217 108 G C 1.763 176.820 174.900 0.260 0.000 1.158 108 G CA 0.709 45.794 45.100 -0.026 0.000 0.771 108 G HN 0.258 nan 8.290 nan 0.000 0.545 109 R N 0.129 120.794 120.500 0.276 0.000 2.075 109 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 109 R C 2.588 178.921 176.300 0.055 0.000 1.126 109 R CA 1.771 57.956 56.100 0.142 0.000 0.963 109 R CB -0.371 29.959 30.300 0.050 0.000 0.858 109 R HN 0.520 nan 8.270 nan 0.000 0.435 110 Q N 0.419 120.238 119.800 0.032 0.000 2.061 110 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 110 Q C 0.653 176.622 176.000 -0.051 0.000 0.984 110 Q CA 1.203 56.999 55.803 -0.010 0.000 0.846 110 Q CB -0.074 28.660 28.738 -0.007 0.000 0.902 110 Q HN 0.305 nan 8.270 nan 0.000 0.421 114 E N 1.680 121.744 120.200 -0.227 0.000 2.072 114 E HA -0.023 4.327 4.350 -0.001 0.000 0.190 114 E C 1.941 178.252 176.600 -0.481 0.000 0.982 114 E CA 1.145 57.334 56.400 -0.351 0.000 0.803 114 E CB -0.066 29.311 29.700 -0.537 0.000 0.755 114 E HN 0.042 nan 8.360 nan 0.000 0.453 115 V N 1.126 120.676 119.914 -0.605 0.000 2.332 115 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 115 V C 2.109 178.128 176.094 -0.124 0.000 1.055 115 V CA 2.356 64.354 62.300 -0.502 0.000 1.038 115 V CB -0.517 31.142 31.823 -0.274 0.000 0.651 115 V HN 0.334 nan 8.190 nan 0.000 0.450 116 E N -0.571 119.595 120.200 -0.057 0.000 2.072 116 E HA -0.261 4.088 4.350 -0.001 0.000 0.191 116 E C 2.310 178.924 176.600 0.023 0.000 0.985 116 E CA 1.193 57.605 56.400 0.019 0.000 0.801 116 E CB -0.163 29.549 29.700 0.020 0.000 0.750 116 E HN 0.623 nan 8.360 nan 0.000 0.452 117 Q N 0.811 120.607 119.800 -0.007 0.000 2.084 117 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 117 Q C 2.197 178.245 176.000 0.081 0.000 0.978 117 Q CA 1.352 57.170 55.803 0.024 0.000 0.844 117 Q CB 0.194 28.935 28.738 0.006 0.000 0.898 117 Q HN 0.161 nan 8.270 nan 0.000 0.426 118 V N 0.853 120.838 119.914 0.118 0.000 2.667 118 V HA -0.161 3.958 4.120 -0.001 0.000 0.252 118 V C 2.319 178.609 176.094 0.326 0.000 1.065 118 V CA 1.348 63.811 62.300 0.272 0.000 1.083 118 V CB -0.754 31.351 31.823 0.471 0.000 0.692 118 V HN 0.444 nan 8.190 nan 0.000 0.468 119 A N 0.016 122.972 122.820 0.226 0.000 1.933 119 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 119 A C 2.398 180.097 177.584 0.191 0.000 1.175 119 A CA 1.981 54.146 52.037 0.213 0.000 0.628 119 A CB -0.596 18.495 19.000 0.151 0.000 0.814 119 A HN 0.329 nan 8.150 nan 0.000 0.444 120 V N 0.260 120.255 119.914 0.134 0.000 2.343 120 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 120 V C 2.386 178.531 176.094 0.084 0.000 1.051 120 V CA 2.332 64.688 62.300 0.094 0.000 1.036 120 V CB -0.652 31.208 31.823 0.061 0.000 0.654 120 V HN 0.560 nan 8.190 nan 0.000 0.451 121 K N -0.918 119.532 120.400 0.084 0.000 2.211 121 K HA -0.143 4.177 4.320 -0.001 0.000 0.204 121 K C 1.659 178.206 176.600 -0.089 0.000 1.047 121 K CA 1.065 57.350 56.287 -0.002 0.000 0.935 121 K CB -0.201 32.289 32.500 -0.018 0.000 0.728 121 K HN 0.578 nan 8.250 nan 0.000 0.452 122 H N 0.701 119.817 119.070 0.076 0.000 2.538 122 H HA 0.152 4.707 4.556 -0.001 0.000 0.286 122 H C -0.244 175.121 175.328 0.061 0.000 1.035 122 H CA 0.213 56.303 56.048 0.070 0.000 1.169 122 H CB 0.287 30.100 29.762 0.086 0.000 1.417 122 H HN 0.082 nan 8.280 nan 0.000 0.567 123 K N 1.116 121.586 120.400 0.117 0.000 3.035 123 K HA -0.161 4.158 4.320 -0.001 0.000 0.262 123 K C -0.495 176.165 176.600 0.100 0.000 1.024 123 K CA 0.285 56.624 56.287 0.087 0.000 0.748 123 K CB -0.567 31.971 32.500 0.062 0.000 1.247 123 K HN 0.170 nan 8.250 nan 0.000 0.482 124 R N -0.052 120.521 120.500 0.122 0.000 2.215 124 R HA 0.171 4.510 4.340 -0.001 0.000 0.336 124 R C 1.280 177.639 176.300 0.098 0.000 0.996 124 R CA 0.106 56.274 56.100 0.114 0.000 0.847 124 R CB 1.300 31.680 30.300 0.133 0.000 1.127 124 R HN 0.333 nan 8.270 nan 0.000 0.465 125 G N 1.955 110.805 108.800 0.083 0.000 2.777 125 G HA2 0.002 3.962 3.960 -0.001 0.000 0.211 125 G HA3 0.002 3.962 3.960 -0.001 0.000 0.211 125 G C 0.109 175.066 174.900 0.095 0.000 1.149 125 G CA 0.219 45.364 45.100 0.075 0.000 0.785 125 G HN 0.369 nan 8.290 nan 0.000 0.536 126 L N 0.758 122.050 121.223 0.116 0.000 2.381 126 L HA 0.643 4.982 4.340 -0.001 0.000 0.274 126 L C -1.144 175.855 176.870 0.215 0.000 0.988 126 L CA -0.775 54.161 54.840 0.160 0.000 0.824 126 L CB 1.796 43.924 42.059 0.115 0.000 1.263 126 L HN -0.136 nan 8.230 nan 0.000 0.410 127 L N 5.952 127.327 121.223 0.253 0.000 2.322 127 L HA 0.619 4.958 4.340 -0.001 0.000 0.281 127 L C -0.698 176.374 176.870 0.338 0.000 1.014 127 L CA -0.727 54.261 54.840 0.247 0.000 0.815 127 L CB 1.405 43.617 42.059 0.255 0.000 1.247 127 L HN 0.745 nan 8.230 nan 0.000 0.421 128 H N 3.134 122.316 119.070 0.187 0.000 2.946 128 H HA 0.849 5.405 4.556 -0.001 0.000 0.365 128 H C -1.374 174.004 175.328 0.083 0.000 1.197 128 H CA -1.067 55.090 56.048 0.182 0.000 1.131 128 H CB 2.330 32.181 29.762 0.147 0.000 1.849 128 H HN 0.474 nan 8.280 nan 0.000 0.555 129 L N -1.122 120.126 121.223 0.042 0.000 2.892 129 L HA 0.534 4.874 4.340 -0.001 0.000 0.269 129 L C -1.806 175.059 176.870 -0.008 0.000 1.058 129 L CA -0.853 53.931 54.840 -0.093 0.000 0.923 129 L CB 2.259 44.140 42.059 -0.297 0.000 1.518 129 L HN 0.879 nan 8.230 nan 0.000 0.402 130 D N -0.784 119.593 120.400 -0.039 0.000 2.732 130 D HA 0.642 5.282 4.640 -0.001 0.000 0.229 130 D C -1.344 174.952 176.300 -0.007 0.000 1.152 130 D CA -0.257 53.726 54.000 -0.029 0.000 0.854 130 D CB 2.683 43.400 40.800 -0.140 0.000 1.590 130 D HN 0.760 nan 8.370 nan 0.000 0.468 131 T N -0.541 114.042 114.554 0.049 0.000 2.894 131 T HA 0.202 4.552 4.350 -0.001 0.000 0.309 131 T C -1.165 173.606 174.700 0.119 0.000 1.208 131 T CA -0.651 61.507 62.100 0.095 0.000 1.016 131 T CB 1.814 70.768 68.868 0.143 0.000 1.192 131 T HN 0.490 nan 8.240 nan 0.000 0.491 132 E N 2.057 122.324 120.200 0.112 0.000 2.585 132 E HA 0.305 4.654 4.350 -0.001 0.000 0.252 132 E C 0.091 176.729 176.600 0.064 0.000 0.981 132 E CA -0.279 56.167 56.400 0.077 0.000 0.943 132 E CB 0.337 29.933 29.700 -0.174 0.000 0.923 132 E HN 0.706 nan 8.360 nan 0.000 0.486 133 A N 3.755 126.645 122.820 0.117 0.000 2.520 133 A HA 0.406 4.726 4.320 -0.001 0.000 0.245 133 A C 1.284 178.896 177.584 0.047 0.000 1.072 133 A CA 0.517 52.614 52.037 0.100 0.000 0.761 133 A CB 0.025 19.088 19.000 0.106 0.000 1.004 133 A HN 1.070 nan 8.150 nan 0.000 0.499 134 G N 1.494 110.328 108.800 0.057 0.000 2.199 134 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.254 134 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.254 134 G C 0.719 175.621 174.900 0.002 0.000 0.982 134 G CA 0.996 46.113 45.100 0.028 0.000 0.632 134 G HN 2.129 nan 8.290 nan 0.000 0.529 135 S N -0.619 115.076 115.700 -0.009 0.000 2.624 135 S HA 0.566 5.036 4.470 -0.001 0.000 0.263 135 S C 1.588 176.174 174.600 -0.023 0.000 1.287 135 S CA 0.130 58.307 58.200 -0.037 0.000 0.990 135 S CB 1.791 64.956 63.200 -0.059 0.000 0.950 135 S HN 0.776 nan 8.310 nan 0.000 0.561 136 V N 1.543 121.428 119.914 -0.048 0.000 2.392 136 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 136 V C 2.964 179.024 176.094 -0.057 0.000 1.059 136 V CA 2.242 64.512 62.300 -0.050 0.000 1.051 136 V CB -1.818 29.959 31.823 -0.077 0.000 0.658 136 V HN 1.000 nan 8.190 nan 0.000 0.455 137 A N -0.782 121.985 122.820 -0.088 0.000 1.978 137 A HA -0.254 4.066 4.320 -0.001 0.000 0.220 137 A C 2.224 179.797 177.584 -0.018 0.000 1.170 137 A CA 1.835 53.797 52.037 -0.125 0.000 0.636 137 A CB -0.415 18.552 19.000 -0.055 0.000 0.810 137 A HN 0.603 nan 8.150 nan 0.000 0.448 138 E N -0.453 119.767 120.200 0.033 0.000 2.077 138 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 138 E C 2.363 178.972 176.600 0.014 0.000 0.989 138 E CA 1.044 57.470 56.400 0.044 0.000 0.800 138 E CB -0.251 29.532 29.700 0.140 0.000 0.746 138 E HN 0.624 nan 8.360 nan 0.000 0.452 139 A N 0.846 123.681 122.820 0.024 0.000 1.930 139 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 139 A C 1.937 179.515 177.584 -0.011 0.000 1.175 139 A CA 0.957 53.005 52.037 0.018 0.000 0.627 139 A CB -0.671 18.340 19.000 0.018 0.000 0.815 139 A HN 0.335 nan 8.150 nan 0.000 0.443 140 F N -0.508 119.314 119.950 -0.214 0.000 2.075 140 F HA -0.200 4.326 4.527 -0.002 0.000 0.297 140 F C 2.127 177.727 175.800 -0.333 0.000 1.113 140 F CA 1.859 59.673 58.000 -0.311 0.000 1.218 140 F CB -0.492 38.224 39.000 -0.474 0.000 0.984 140 F HN 0.307 nan 8.300 nan 0.000 0.472 141 Y N -0.059 120.096 120.300 -0.242 0.000 2.242 141 Y HA -0.200 4.350 4.550 -0.000 0.000 0.291 141 Y C 2.772 178.518 175.900 -0.257 0.000 1.137 141 Y CA 1.236 59.059 58.100 -0.462 0.000 1.181 141 Y CB -0.703 37.287 38.460 -0.784 0.000 0.989 141 Y HN 0.043 nan 8.280 nan 0.000 0.527 142 S N -0.089 115.580 115.700 -0.050 0.000 2.368 142 S HA -0.219 4.250 4.470 -0.001 0.000 0.225 142 S C 2.307 176.905 174.600 -0.003 0.000 1.030 142 S CA 0.987 59.234 58.200 0.077 0.000 0.999 142 S CB -0.561 62.706 63.200 0.113 0.000 0.844 142 S HN 0.529 nan 8.310 nan 0.000 0.459 143 A N 0.758 123.524 122.820 -0.090 0.000 1.972 143 A HA 0.014 4.334 4.320 -0.001 0.000 0.219 143 A C 1.618 179.113 177.584 -0.148 0.000 1.169 143 A CA 1.122 53.088 52.037 -0.119 0.000 0.635 143 A CB -0.384 18.525 19.000 -0.152 0.000 0.810 143 A HN 0.391 nan 8.150 nan 0.000 0.446 144 L N -1.343 119.763 121.223 -0.195 0.000 2.627 144 L HA 0.387 4.727 4.340 -0.001 0.000 0.232 144 L C 1.435 178.297 176.870 -0.014 0.000 1.150 144 L CA 0.814 55.579 54.840 -0.125 0.000 0.917 144 L CB -0.610 41.337 42.059 -0.187 0.000 1.104 144 L HN 0.666 nan 8.230 nan 0.000 0.445 145 A N -2.697 120.111 122.820 -0.021 0.000 2.905 145 A HA -0.291 4.028 4.320 -0.001 0.000 0.260 145 A C 0.101 177.598 177.584 -0.145 0.000 1.398 145 A CA 0.499 52.490 52.037 -0.076 0.000 0.840 145 A CB -2.796 16.125 19.000 -0.131 0.000 1.059 145 A HN 0.254 nan 8.150 nan 0.000 0.647 146 Y N 0.036 120.307 120.300 -0.047 0.000 2.301 146 Y HA 0.495 5.044 4.550 -0.001 0.000 0.328 146 Y C 1.392 177.294 175.900 0.003 0.000 1.242 146 Y CA 0.713 58.793 58.100 -0.033 0.000 1.323 146 Y CB 0.908 39.397 38.460 0.049 0.000 1.266 146 Y HN 0.293 nan 8.280 nan 0.000 0.527 147 T N 4.256 118.693 114.554 -0.196 0.000 2.767 147 T HA 0.297 4.646 4.350 -0.001 0.000 0.288 147 T C -0.142 174.361 174.700 -0.329 0.000 0.963 147 T CA -0.801 61.094 62.100 -0.343 0.000 1.019 147 T CB 0.359 68.743 68.868 -0.807 0.000 0.923 147 T HN 0.411 nan 8.240 nan 0.000 0.468 148 R N 3.256 123.516 120.500 -0.400 0.000 2.234 148 R HA 0.340 4.679 4.340 -0.001 0.000 0.324 148 R C 0.601 176.720 176.300 -0.301 0.000 1.054 148 R CA -0.253 55.374 56.100 -0.789 0.000 0.912 148 R CB 0.413 30.293 30.300 -0.701 0.000 1.030 148 R HN 0.481 nan 8.270 nan 0.000 0.455 149 V N 3.509 123.300 119.914 -0.205 0.000 2.426 149 V HA 0.249 4.369 4.120 -0.001 0.000 0.242 149 V C 1.133 177.184 176.094 -0.072 0.000 1.036 149 V CA 1.495 63.776 62.300 -0.031 0.000 1.044 149 V CB -0.050 31.797 31.823 0.040 0.000 0.688 149 V HN 1.053 nan 8.190 nan 0.000 0.462 150 G N -0.747 107.984 108.800 -0.115 0.000 2.345 150 G HA2 0.295 4.254 3.960 -0.001 0.000 0.285 150 G HA3 0.295 4.254 3.960 -0.001 0.000 0.285 150 G C -1.742 173.115 174.900 -0.071 0.000 1.297 150 G CA -0.715 44.339 45.100 -0.078 0.000 0.875 150 G HN 0.198 nan 8.290 nan 0.000 0.506 151 E N -1.058 119.118 120.200 -0.040 0.000 2.299 151 E HA 0.662 5.012 4.350 -0.001 0.000 0.265 151 E C -1.384 175.204 176.600 -0.020 0.000 0.911 151 E CA -0.837 55.546 56.400 -0.028 0.000 0.789 151 E CB 2.544 32.246 29.700 0.003 0.000 1.246 151 E HN 0.200 nan 8.360 nan 0.000 0.427 152 L N 3.004 124.212 121.223 -0.024 0.000 2.343 152 L HA 0.363 4.703 4.340 -0.001 0.000 0.278 152 L C -2.354 174.553 176.870 0.061 0.000 0.996 152 L CA -1.927 52.926 54.840 0.021 0.000 0.831 152 L CB 1.238 43.317 42.059 0.034 0.000 1.232 152 L HN 0.307 nan 8.230 nan 0.000 0.413 153 P HA 0.160 nan 4.420 nan 0.000 0.275 153 P C 0.662 177.995 177.300 0.055 0.000 1.228 153 P CA 0.087 63.219 63.100 0.054 0.000 0.786 153 P CB 1.139 32.861 31.700 0.036 0.000 0.927 154 G N 1.780 110.596 108.800 0.026 0.000 2.283 154 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.280 154 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.280 154 G C 0.569 175.453 174.900 -0.025 0.000 1.029 154 G CA 0.529 45.618 45.100 -0.019 0.000 0.840 154 G HN 0.586 nan 8.290 nan 0.000 0.505 155 Y N -0.184 120.030 120.300 -0.144 0.000 2.200 155 Y HA 0.126 4.676 4.550 -0.000 0.000 0.290 155 Y C 2.004 177.797 175.900 -0.178 0.000 1.137 155 Y CA 1.907 59.930 58.100 -0.128 0.000 1.163 155 Y CB 0.047 38.454 38.460 -0.088 0.000 0.988 155 Y HN 1.036 nan 8.280 nan 0.000 0.518 156 C N -2.232 116.935 119.300 -0.222 0.000 3.293 156 C HA 0.900 5.360 4.460 -0.001 0.000 0.362 156 C C -0.572 174.182 174.990 -0.394 0.000 1.539 156 C CA -1.090 57.762 59.018 -0.276 0.000 1.201 156 C CB 0.857 28.522 27.740 -0.124 0.000 1.770 156 C HN 0.447 nan 8.230 nan 0.000 0.440 157 A N 0.639 123.363 122.820 -0.161 0.000 2.356 157 A HA 0.894 5.213 4.320 -0.001 0.000 0.323 157 A C 0.239 177.921 177.584 0.163 0.000 1.119 157 A CA 0.211 52.237 52.037 -0.018 0.000 0.790 157 A CB 0.708 19.695 19.000 -0.020 0.000 1.273 157 A HN 1.623 nan 8.150 nan 0.000 0.452 158 T N 0.026 114.724 114.554 0.240 0.000 2.766 158 T HA 0.344 4.694 4.350 -0.001 0.000 0.295 158 T C -1.981 172.747 174.700 0.047 0.000 1.024 158 T CA -1.080 61.101 62.100 0.135 0.000 1.018 158 T CB 0.101 69.004 68.868 0.058 0.000 1.002 158 T HN 0.322 nan 8.240 nan 0.000 0.532 159 P HA -0.115 nan 4.420 nan 0.000 0.218 159 P C 1.097 178.390 177.300 -0.011 0.000 1.146 159 P CA 1.063 64.144 63.100 -0.031 0.000 0.813 159 P CB -0.109 31.536 31.700 -0.092 0.000 0.778 160 D N -1.908 118.492 120.400 0.000 0.000 2.363 160 D HA 0.024 4.664 4.640 -0.001 0.000 0.220 160 D C 1.480 177.788 176.300 0.013 0.000 0.994 160 D CA 0.936 54.940 54.000 0.007 0.000 0.890 160 D CB -0.912 39.892 40.800 0.007 0.000 0.906 160 D HN 0.238 nan 8.370 nan 0.000 0.530 161 G N 0.409 109.220 108.800 0.018 0.000 2.176 161 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.232 161 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.232 161 G C 0.270 175.183 174.900 0.022 0.000 0.986 161 G CA -0.025 45.083 45.100 0.014 0.000 0.643 161 G HN 0.578 nan 8.290 nan 0.000 0.522 162 R N 0.633 121.160 120.500 0.044 0.000 2.347 162 R HA 0.578 4.918 4.340 -0.001 0.000 0.304 162 R C 0.716 177.068 176.300 0.086 0.000 1.072 162 R CA -0.516 55.618 56.100 0.057 0.000 0.980 162 R CB 0.127 30.465 30.300 0.063 0.000 0.986 162 R HN 0.267 nan 8.270 nan 0.000 0.448 163 L N 5.667 126.911 121.223 0.036 0.000 2.439 163 L HA 0.236 4.576 4.340 -0.001 0.000 0.269 163 L C 0.407 177.305 176.870 0.047 0.000 1.179 163 L CA 0.034 54.862 54.840 -0.019 0.000 0.828 163 L CB 0.606 42.641 42.059 -0.040 0.000 1.106 163 L HN 0.772 nan 8.230 nan 0.000 0.467 164 H N 0.900 119.993 119.070 0.039 0.000 2.990 164 H HA 0.541 5.097 4.556 -0.000 0.000 0.336 164 H C -3.034 172.337 175.328 0.072 0.000 1.306 164 H CA -2.597 53.479 56.048 0.045 0.000 1.118 164 H CB 1.514 31.298 29.762 0.038 0.000 1.856 164 H HN 0.209 nan 8.280 nan 0.000 0.538 165 P HA 0.173 nan 4.420 nan 0.000 0.276 165 P C -0.269 177.160 177.300 0.215 0.000 1.244 165 P CA -0.166 63.019 63.100 0.141 0.000 0.801 165 P CB 0.938 32.700 31.700 0.104 0.000 1.006 166 T N 0.286 114.882 114.554 0.071 0.000 2.855 166 T HA 0.694 5.044 4.350 -0.001 0.000 0.281 166 T C -0.981 173.694 174.700 -0.042 0.000 1.007 166 T CA -0.565 61.532 62.100 -0.004 0.000 1.009 166 T CB 0.270 68.927 68.868 -0.352 0.000 0.983 166 T HN 0.355 nan 8.240 nan 0.000 0.455 167 A N 4.991 127.830 122.820 0.032 0.000 2.292 167 A HA 0.705 5.024 4.320 -0.001 0.000 0.319 167 A C -0.338 177.271 177.584 0.043 0.000 1.206 167 A CA -0.711 51.352 52.037 0.043 0.000 0.835 167 A CB 0.352 19.454 19.000 0.172 0.000 1.164 167 A HN 0.729 nan 8.150 nan 0.000 0.505 168 I N 2.295 122.831 120.570 -0.057 0.000 2.365 168 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 168 I C -0.693 175.378 176.117 -0.077 0.000 1.004 168 I CA -0.094 61.197 61.300 -0.014 0.000 1.311 168 I CB 0.160 38.145 38.000 -0.025 0.000 1.401 168 I HN 0.588 nan 8.210 nan 0.000 0.491 169 Y N 6.386 126.710 120.300 0.041 0.000 2.536 169 Y HA 0.636 5.186 4.550 -0.001 0.000 0.347 169 Y C -0.084 175.950 175.900 0.224 0.000 1.000 169 Y CA -0.735 57.403 58.100 0.064 0.000 1.051 169 Y CB 2.261 40.663 38.460 -0.096 0.000 1.259 169 Y HN 0.481 nan 8.280 nan 0.000 0.468 170 F N -0.255 119.882 119.950 0.312 0.000 2.686 170 F HA 0.786 5.313 4.527 0.000 0.000 0.311 170 F C -1.870 174.057 175.800 0.212 0.000 1.128 170 F CA -1.347 56.818 58.000 0.275 0.000 0.946 170 F CB 2.040 41.132 39.000 0.152 0.000 1.336 170 F HN 0.313 nan 8.300 nan 0.000 0.457 171 K N 1.180 121.691 120.400 0.185 0.000 2.513 171 K HA 0.502 4.822 4.320 -0.001 0.000 0.251 171 K C -1.703 174.993 176.600 0.159 0.000 0.939 171 K CA -0.506 55.682 56.287 -0.164 0.000 0.793 171 K CB 2.354 34.463 32.500 -0.651 0.000 1.241 171 K HN 0.890 nan 8.250 nan 0.000 0.431 172 T N 4.892 119.547 114.554 0.167 0.000 2.743 172 T HA 0.353 4.702 4.350 -0.001 0.000 0.293 172 T C 0.104 174.835 174.700 0.052 0.000 0.945 172 T CA -0.475 61.724 62.100 0.165 0.000 1.030 172 T CB 0.249 69.233 68.868 0.193 0.000 0.912 172 T HN 0.366 nan 8.240 nan 0.000 0.483 173 L N 0.000 121.255 121.223 0.053 0.000 2.949 173 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 173 L CA 0.000 54.856 54.840 0.026 0.000 0.813 173 L CB 0.000 42.083 42.059 0.040 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502