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 1fi8_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGHEAKPH SRPYMAYLQI ESXSKKcGGF LIREDFVLTA AHcSGSXXKI DATA SEQUENCE QTLGAHNIKE QEKMQQIIPV VKIIPHPAYN SKTISNDIML LKLKSKAKRS DATA SEQUENCE SAVKPLNLPR RNVKVKPGDV cYVAGWGKLG PMGKXYSDTL QEVELTVQED DATA SEQUENCE QKcESLKNYF DKANEIcADP KIRASFRGDS GGPLVcKKVX XXXAAGIVSY DATA SEQUENCE GQNDGSXXTP RAFTKVSTFL SWIKKTMKK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.153 176.117 0.059 0.000 1.063 16 I CA 0.000 61.347 61.300 0.078 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 I N 3.477 124.073 120.570 0.044 0.000 2.441 17 I HA 0.560 4.734 4.170 0.006 0.000 0.295 17 I C 1.175 177.293 176.117 0.000 0.000 0.994 17 I CA -0.237 61.065 61.300 0.003 0.000 1.144 17 I CB 1.916 39.880 38.000 -0.059 0.000 1.314 17 I HN 0.903 nan 8.210 nan 0.000 0.445 18 G N 3.862 112.663 108.800 0.002 0.000 2.166 18 G HA2 -0.203 3.761 3.960 0.006 0.000 0.260 18 G HA3 -0.203 3.761 3.960 0.006 0.000 0.260 18 G C 0.438 175.361 174.900 0.039 0.000 0.986 18 G CA 0.270 45.379 45.100 0.014 0.000 0.683 18 G HN 0.976 nan 8.290 nan 0.000 0.527 19 G N -0.685 108.132 108.800 0.027 0.000 2.695 19 G HA2 0.740 4.704 3.960 0.006 0.000 0.213 19 G HA3 0.740 4.704 3.960 0.006 0.000 0.213 19 G C -0.127 174.815 174.900 0.069 0.000 1.406 19 G CA 0.014 45.125 45.100 0.018 0.000 1.049 19 G HN 1.333 nan 8.290 nan 0.000 0.573 20 H N -1.507 117.570 119.070 0.011 0.000 3.037 20 H HA 0.419 4.979 4.556 0.006 0.000 0.355 20 H C -1.126 174.203 175.328 0.002 0.000 1.263 20 H CA -0.686 55.367 56.048 0.008 0.000 1.129 20 H CB 1.282 31.050 29.762 0.010 0.000 1.861 20 H HN 0.529 nan 8.280 nan 0.000 0.546 21 E N 1.540 121.794 120.200 0.089 0.000 2.417 21 E HA 0.364 4.717 4.350 0.006 0.000 0.261 21 E C -0.215 176.445 176.600 0.100 0.000 1.000 21 E CA -0.247 56.188 56.400 0.058 0.000 0.919 21 E CB 0.515 30.283 29.700 0.112 0.000 0.955 21 E HN 0.642 nan 8.360 nan 0.000 0.455 22 A N 4.972 127.808 122.820 0.027 0.000 2.366 22 A HA 0.133 4.457 4.320 0.006 0.000 0.249 22 A C 0.045 177.640 177.584 0.018 0.000 1.084 22 A CA -0.358 51.688 52.037 0.015 0.000 0.794 22 A CB 0.469 19.429 19.000 -0.066 0.000 1.034 22 A HN 0.763 nan 8.150 nan 0.000 0.491 23 K N 1.652 122.026 120.400 -0.043 0.000 2.379 23 K HA 0.219 4.543 4.320 0.006 0.000 0.284 23 K C -2.495 173.942 176.600 -0.271 0.000 1.044 23 K CA -1.421 54.786 56.287 -0.133 0.000 0.974 23 K CB 0.128 32.581 32.500 -0.079 0.000 0.962 23 K HN 0.296 nan 8.250 nan 0.000 0.474 24 P HA -0.133 nan 4.420 nan 0.000 0.259 24 P C -1.011 176.014 177.300 -0.459 0.000 1.163 24 P CA 0.742 63.350 63.100 -0.819 0.000 0.760 24 P CB 0.179 31.392 31.700 -0.811 0.000 0.762 25 H N 0.389 119.418 119.070 -0.069 0.000 3.179 25 H HA -0.171 4.389 4.556 0.006 0.000 0.250 25 H C 1.283 176.564 175.328 -0.079 0.000 1.142 25 H CA 1.312 57.335 56.048 -0.042 0.000 1.165 25 H CB -2.175 27.571 29.762 -0.027 0.000 1.253 25 H HN 0.556 nan 8.280 nan 0.000 0.325 26 S N 0.177 115.851 115.700 -0.044 0.000 2.507 26 S HA -0.008 4.466 4.470 0.006 0.000 0.235 26 S C 1.117 175.646 174.600 -0.119 0.000 0.988 26 S CA 0.674 58.837 58.200 -0.063 0.000 0.944 26 S CB 0.202 63.356 63.200 -0.076 0.000 0.762 26 S HN 0.485 nan 8.310 nan 0.000 0.526 27 R N 1.375 121.745 120.500 -0.217 0.000 2.674 27 R HA 0.264 4.608 4.340 0.006 0.000 0.270 27 R C -2.332 173.590 176.300 -0.630 0.000 1.492 27 R CA -1.520 54.230 56.100 -0.584 0.000 1.624 27 R CB 0.963 30.888 30.300 -0.625 0.000 1.307 27 R HN 0.259 nan 8.270 nan 0.000 0.683 28 P HA -0.210 nan 4.420 nan 0.000 0.224 28 P C 0.443 177.730 177.300 -0.021 0.000 1.142 28 P CA 1.273 64.325 63.100 -0.080 0.000 0.778 28 P CB 0.084 31.789 31.700 0.008 0.000 0.764 29 Y N -3.224 117.168 120.300 0.154 0.000 2.523 29 Y HA 0.277 4.831 4.550 0.007 0.000 0.279 29 Y C 1.268 177.319 175.900 0.252 0.000 1.139 29 Y CA -0.948 57.266 58.100 0.191 0.000 1.296 29 Y CB -1.314 37.263 38.460 0.194 0.000 1.045 29 Y HN -0.251 nan 8.280 nan 0.000 0.538 30 M N 2.095 121.796 119.600 0.168 0.000 2.252 30 M HA 0.299 4.783 4.480 0.006 0.000 0.348 30 M C 0.055 176.613 176.300 0.430 0.000 1.334 30 M CA -0.250 55.264 55.300 0.357 0.000 1.071 30 M CB 0.020 32.749 32.600 0.216 0.000 1.763 30 M HN 0.422 nan 8.290 nan 0.000 0.452 31 A N 4.828 127.926 122.820 0.463 0.000 2.365 31 A HA 0.617 4.941 4.320 0.006 0.000 0.318 31 A C -1.627 176.181 177.584 0.374 0.000 1.091 31 A CA -0.613 51.629 52.037 0.342 0.000 0.763 31 A CB 1.142 20.276 19.000 0.222 0.000 1.248 31 A HN 0.750 nan 8.150 nan 0.000 0.442 32 Y N 3.103 123.413 120.300 0.016 0.000 2.356 32 Y HA 0.619 5.172 4.550 0.006 0.000 0.334 32 Y C -0.990 174.848 175.900 -0.104 0.000 0.958 32 Y CA -0.654 57.347 58.100 -0.164 0.000 1.196 32 Y CB 0.886 38.958 38.460 -0.646 0.000 1.137 32 Y HN 0.578 nan 8.280 nan 0.000 0.485 33 L N 6.105 127.082 121.223 -0.410 0.000 2.309 33 L HA 0.538 4.881 4.340 0.006 0.000 0.282 33 L C -0.731 175.867 176.870 -0.453 0.000 1.036 33 L CA -0.892 53.761 54.840 -0.311 0.000 0.806 33 L CB 1.659 43.610 42.059 -0.179 0.000 1.220 33 L HN 0.544 nan 8.230 nan 0.000 0.429 34 Q N 3.297 122.937 119.800 -0.266 0.000 2.333 34 Q HA 0.607 4.950 4.340 0.006 0.000 0.265 34 Q C -1.045 174.876 176.000 -0.133 0.000 0.989 34 Q CA -0.577 55.103 55.803 -0.205 0.000 0.842 34 Q CB 2.613 31.292 28.738 -0.099 0.000 1.262 34 Q HN 0.474 nan 8.270 nan 0.000 0.451 35 I N 0.264 120.759 120.570 -0.125 0.000 3.449 35 I HA 0.123 4.297 4.170 0.006 0.000 0.294 35 I C 1.053 177.132 176.117 -0.064 0.000 1.163 35 I CA -0.567 60.680 61.300 -0.087 0.000 1.010 35 I CB 0.964 38.913 38.000 -0.085 0.000 1.307 35 I HN 0.549 nan 8.210 nan 0.000 0.518 36 E N 0.620 120.816 120.200 -0.007 0.000 2.485 36 E HA 0.179 4.532 4.350 0.006 0.000 0.194 36 E C 0.145 176.743 176.600 -0.003 0.000 1.098 36 E CA 0.283 56.680 56.400 -0.005 0.000 0.878 36 E CB -0.021 29.677 29.700 -0.003 0.000 0.939 36 E HN 0.729 nan 8.360 nan 0.000 0.503 40 K N 1.898 122.262 120.400 -0.061 0.000 2.138 40 K HA 0.676 5.000 4.320 0.006 0.000 0.251 40 K C 0.039 176.560 176.600 -0.131 0.000 1.015 40 K CA -0.368 55.875 56.287 -0.074 0.000 0.917 40 K CB 0.125 32.603 32.500 -0.037 0.000 1.021 40 K HN 0.580 nan 8.250 nan 0.000 0.485 41 K N -0.770 119.537 120.400 -0.155 0.000 2.422 41 K HA 0.803 5.127 4.320 0.006 0.000 0.251 41 K C -1.207 175.284 176.600 -0.182 0.000 0.933 41 K CA -0.834 55.297 56.287 -0.260 0.000 0.798 41 K CB 1.722 34.016 32.500 -0.344 0.000 1.238 41 K HN 0.476 nan 8.250 nan 0.000 0.428 42 c N 0.573 119.024 118.600 -0.249 0.000 3.323 42 c HA 0.791 5.365 4.570 0.006 0.000 0.324 42 c C 0.249 174.298 174.090 -0.068 0.000 1.428 42 c CA -0.426 55.840 56.329 -0.106 0.000 1.368 42 c CB 2.011 44.456 42.510 -0.109 0.000 1.731 42 c HN 1.078 nan 8.230 nan 0.000 0.455 43 G N -0.657 108.198 108.800 0.091 0.000 2.601 43 G HA2 0.826 4.789 3.960 0.006 0.000 0.317 43 G HA3 0.826 4.789 3.960 0.006 0.000 0.317 43 G C -0.430 174.592 174.900 0.203 0.000 1.246 43 G CA 0.142 45.384 45.100 0.236 0.000 1.012 43 G HN 1.456 nan 8.290 nan 0.000 0.494 44 G N -1.908 107.085 108.800 0.321 0.000 2.430 44 G HA2 0.653 4.617 3.960 0.006 0.000 0.300 44 G HA3 0.653 4.617 3.960 0.006 0.000 0.300 44 G C -1.630 173.570 174.900 0.501 0.000 1.330 44 G CA -0.376 44.901 45.100 0.295 0.000 0.813 44 G HN 1.367 nan 8.290 nan 0.000 0.487 45 F N -1.693 118.365 119.950 0.181 0.000 2.641 45 F HA 0.776 5.307 4.527 0.006 0.000 0.308 45 F C -1.174 174.735 175.800 0.182 0.000 1.105 45 F CA -1.660 56.479 58.000 0.231 0.000 0.964 45 F CB 1.575 40.707 39.000 0.219 0.000 1.294 45 F HN 0.500 nan 8.300 nan 0.000 0.442 46 L N 4.295 125.715 121.223 0.327 0.000 2.313 46 L HA 0.459 4.803 4.340 0.006 0.000 0.282 46 L C 0.579 177.577 176.870 0.213 0.000 1.092 46 L CA -0.087 54.874 54.840 0.202 0.000 0.831 46 L CB 0.674 42.858 42.059 0.207 0.000 1.159 46 L HN 0.813 nan 8.230 nan 0.000 0.442 47 I N 1.335 121.982 120.570 0.128 0.000 4.139 47 I HA 0.449 4.623 4.170 0.006 0.000 0.335 47 I C 0.379 176.561 176.117 0.108 0.000 1.327 47 I CA -0.377 60.998 61.300 0.127 0.000 1.112 47 I CB 0.133 38.176 38.000 0.071 0.000 1.058 47 I HN 0.632 nan 8.210 nan 0.000 0.396 48 R N 1.843 122.419 120.500 0.126 0.000 2.644 48 R HA 0.081 4.425 4.340 0.006 0.000 0.257 48 R C 0.635 177.008 176.300 0.121 0.000 1.082 48 R CA -0.044 56.130 56.100 0.122 0.000 0.927 48 R CB 0.992 31.373 30.300 0.134 0.000 1.258 48 R HN 0.273 nan 8.270 nan 0.000 0.459 49 E N 1.614 121.868 120.200 0.089 0.000 2.279 49 E HA -0.301 4.053 4.350 0.006 0.000 0.205 49 E C 0.050 176.670 176.600 0.033 0.000 1.028 49 E CA 2.246 58.682 56.400 0.060 0.000 0.830 49 E CB -0.063 29.663 29.700 0.043 0.000 0.736 49 E HN 0.691 nan 8.360 nan 0.000 0.478 50 D N -1.031 119.393 120.400 0.040 0.000 2.479 50 D HA 0.107 4.750 4.640 0.006 0.000 0.218 50 D C -0.655 175.506 176.300 -0.233 0.000 1.177 50 D CA -0.452 53.498 54.000 -0.083 0.000 0.830 50 D CB -0.234 40.503 40.800 -0.105 0.000 1.014 50 D HN 0.119 nan 8.370 nan 0.000 0.503 51 F N 0.422 120.353 119.950 -0.032 0.000 2.561 51 F HA 0.426 4.957 4.527 0.006 0.000 0.313 51 F C -0.568 175.192 175.800 -0.066 0.000 1.126 51 F CA -0.994 56.972 58.000 -0.056 0.000 0.918 51 F CB 2.489 41.446 39.000 -0.072 0.000 1.199 51 F HN -0.325 nan 8.300 nan 0.000 0.444 52 V N 5.060 125.043 119.914 0.115 0.000 2.459 52 V HA 0.442 4.566 4.120 0.006 0.000 0.295 52 V C -0.807 175.229 176.094 -0.096 0.000 1.029 52 V CA -0.782 61.513 62.300 -0.009 0.000 0.874 52 V CB 1.807 33.617 31.823 -0.022 0.000 0.985 52 V HN 0.506 nan 8.190 nan 0.000 0.438 53 L N 4.777 125.781 121.223 -0.366 0.000 2.289 53 L HA 0.827 5.170 4.340 0.006 0.000 0.285 53 L C 0.091 176.627 176.870 -0.557 0.000 1.049 53 L CA 1.078 55.613 54.840 -0.509 0.000 0.804 53 L CB 1.702 43.281 42.059 -0.800 0.000 1.195 53 L HN 0.878 nan 8.230 nan 0.000 0.428 54 T N 2.835 117.240 114.554 -0.249 0.000 2.618 54 T HA 0.807 5.161 4.350 0.006 0.000 0.293 54 T C -1.328 173.316 174.700 -0.093 0.000 1.093 54 T CA -0.042 61.986 62.100 -0.119 0.000 1.061 54 T CB 1.053 69.861 68.868 -0.100 0.000 1.498 54 T HN 0.818 nan 8.240 nan 0.000 0.494 55 A N 0.489 123.232 122.820 -0.129 0.000 2.327 55 A HA 0.724 5.048 4.320 0.006 0.000 0.283 55 A C 1.456 178.836 177.584 -0.340 0.000 1.127 55 A CA 0.253 52.165 52.037 -0.208 0.000 0.810 55 A CB 0.328 19.158 19.000 -0.282 0.000 1.066 55 A HN 1.186 nan 8.150 nan 0.000 0.492 56 A N 1.215 123.801 122.820 -0.391 0.000 1.972 56 A HA -0.153 4.171 4.320 0.006 0.000 0.219 56 A C 1.709 178.918 177.584 -0.626 0.000 1.169 56 A CA 1.723 53.394 52.037 -0.609 0.000 0.635 56 A CB -0.949 17.413 19.000 -1.063 0.000 0.810 56 A HN 1.075 nan 8.150 nan 0.000 0.446 57 H N -2.273 116.554 119.070 -0.405 0.000 2.563 57 H HA 0.021 4.581 4.556 0.006 0.000 0.272 57 H C 1.100 176.378 175.328 -0.083 0.000 1.005 57 H CA 1.073 57.036 56.048 -0.142 0.000 1.171 57 H CB -0.617 29.176 29.762 0.052 0.000 1.351 57 H HN 0.396 nan 8.280 nan 0.000 0.602 58 c N 1.379 119.733 118.600 -0.410 0.000 2.613 58 c HA 0.178 4.752 4.570 0.006 0.000 0.273 58 c C 1.566 175.566 174.090 -0.149 0.000 1.304 58 c CA -0.059 56.114 56.329 -0.260 0.000 1.702 58 c CB -1.240 41.093 42.510 -0.296 0.000 1.792 58 c HN 0.579 nan 8.230 nan 0.000 0.588 59 S N 0.272 115.892 115.700 -0.134 0.000 2.589 59 S HA 0.552 5.025 4.470 0.006 0.000 0.265 59 S C 0.217 174.790 174.600 -0.046 0.000 1.342 59 S CA 0.758 58.906 58.200 -0.087 0.000 1.005 59 S CB 0.622 63.773 63.200 -0.081 0.000 0.909 59 S HN 0.713 nan 8.310 nan 0.000 0.555 60 G N 0.974 109.752 108.800 -0.037 0.000 2.495 60 G HA2 0.473 4.437 3.960 0.006 0.000 0.294 60 G HA3 0.473 4.437 3.960 0.006 0.000 0.294 60 G C -0.524 174.364 174.900 -0.021 0.000 1.397 60 G CA -0.141 44.944 45.100 -0.024 0.000 0.790 60 G HN 1.184 nan 8.290 nan 0.000 0.486 65 I N 2.677 123.217 120.570 -0.050 0.000 2.730 65 I HA 0.389 4.562 4.170 0.006 0.000 0.298 65 I C -0.246 175.836 176.117 -0.059 0.000 1.089 65 I CA -0.667 60.596 61.300 -0.062 0.000 1.041 65 I CB 2.324 40.284 38.000 -0.068 0.000 1.235 65 I HN 0.629 nan 8.210 nan 0.000 0.423 66 Q N 1.995 121.756 119.800 -0.064 0.000 3.156 66 Q HA 0.684 5.028 4.340 0.006 0.000 0.301 66 Q C -1.545 174.426 176.000 -0.047 0.000 1.026 66 Q CA -0.564 55.209 55.803 -0.050 0.000 0.827 66 Q CB 2.788 31.502 28.738 -0.039 0.000 1.490 66 Q HN 0.661 nan 8.270 nan 0.000 0.492 67 T N 0.875 115.457 114.554 0.046 0.000 4.266 67 T HA 0.331 4.685 4.350 0.006 0.000 0.368 67 T C -1.192 173.539 174.700 0.052 0.000 0.992 67 T CA -0.469 61.649 62.100 0.030 0.000 1.044 67 T CB 0.333 69.199 68.868 -0.004 0.000 1.150 67 T HN 0.389 nan 8.240 nan 0.000 0.470 68 L N 1.282 122.540 121.223 0.058 0.000 2.365 68 L HA 0.769 5.113 4.340 0.006 0.000 0.267 68 L C 1.256 178.185 176.870 0.099 0.000 1.033 68 L CA -0.766 54.134 54.840 0.099 0.000 0.802 68 L CB 0.780 42.891 42.059 0.087 0.000 1.267 68 L HN 0.933 nan 8.230 nan 0.000 0.457 69 G N 1.092 109.975 108.800 0.138 0.000 2.370 69 G HA2 0.009 3.973 3.960 0.006 0.000 0.293 69 G HA3 0.009 3.973 3.960 0.006 0.000 0.293 69 G C -0.206 174.823 174.900 0.216 0.000 0.992 69 G CA 0.365 45.548 45.100 0.140 0.000 1.247 69 G HN 0.943 nan 8.290 nan 0.000 0.505 70 A N -0.637 122.372 122.820 0.314 0.000 2.485 70 A HA 0.946 5.269 4.320 0.006 0.000 0.292 70 A C 0.119 177.971 177.584 0.445 0.000 1.147 70 A CA 0.501 52.727 52.037 0.315 0.000 0.750 70 A CB 1.441 20.493 19.000 0.086 0.000 1.331 70 A HN 1.164 nan 8.150 nan 0.000 0.419 71 H N 0.018 119.226 119.070 0.231 0.000 1.955 71 H HA 0.260 4.820 4.556 0.007 0.000 0.196 71 H C -0.040 175.462 175.328 0.290 0.000 0.891 71 H CA 0.766 56.917 56.048 0.173 0.000 1.001 71 H CB 0.478 30.169 29.762 -0.118 0.000 1.195 71 H HN 0.496 nan 8.280 nan 0.000 0.384 72 N N 1.538 120.275 118.700 0.061 0.000 2.678 72 N HA 0.048 4.792 4.740 0.006 0.000 0.231 72 N C 0.654 176.112 175.510 -0.087 0.000 1.038 72 N CA -0.048 52.995 53.050 -0.012 0.000 0.932 72 N CB 0.481 38.979 38.487 0.019 0.000 1.176 72 N HN 0.416 nan 8.380 nan 0.000 0.511 73 I N 3.365 123.777 120.570 -0.264 0.000 2.530 73 I HA -0.161 4.012 4.170 0.006 0.000 0.257 73 I C 1.554 177.438 176.117 -0.388 0.000 1.179 73 I CA 1.391 62.340 61.300 -0.585 0.000 1.440 73 I CB 0.223 37.402 38.000 -1.369 0.000 1.087 73 I HN 0.318 nan 8.210 nan 0.000 0.440 74 K N 0.625 120.884 120.400 -0.234 0.000 2.305 74 K HA 0.092 4.416 4.320 0.006 0.000 0.199 74 K C 0.478 177.021 176.600 -0.095 0.000 1.047 74 K CA 0.466 56.664 56.287 -0.150 0.000 0.976 74 K CB -0.009 32.438 32.500 -0.089 0.000 0.765 74 K HN 0.457 nan 8.250 nan 0.000 0.474 75 E N 0.201 120.357 120.200 -0.073 0.000 2.250 75 E HA 0.092 4.446 4.350 0.006 0.000 0.265 75 E C -0.510 176.068 176.600 -0.038 0.000 1.033 75 E CA -0.578 55.800 56.400 -0.037 0.000 0.888 75 E CB 0.888 30.586 29.700 -0.005 0.000 1.151 75 E HN -0.015 nan 8.360 nan 0.000 0.412 76 Q N 2.003 121.791 119.800 -0.021 0.000 3.027 76 Q HA 0.033 4.377 4.340 0.006 0.000 0.260 76 Q C -0.903 175.098 176.000 0.001 0.000 1.379 76 Q CA 0.010 55.803 55.803 -0.017 0.000 1.038 76 Q CB -0.085 28.644 28.738 -0.015 0.000 1.578 76 Q HN 0.359 nan 8.270 nan 0.000 0.571 77 E N 1.877 122.085 120.200 0.012 0.000 2.344 77 E HA -0.038 4.316 4.350 0.006 0.000 0.270 77 E C 0.824 177.441 176.600 0.028 0.000 1.021 77 E CA -0.106 56.320 56.400 0.043 0.000 0.887 77 E CB 0.964 30.720 29.700 0.093 0.000 0.997 77 E HN 0.516 nan 8.360 nan 0.000 0.429 78 K N 2.726 123.140 120.400 0.024 0.000 2.103 78 K HA -0.168 4.155 4.320 0.006 0.000 0.207 78 K C 1.367 177.963 176.600 -0.007 0.000 1.048 78 K CA 1.212 57.502 56.287 0.006 0.000 0.930 78 K CB -0.035 32.466 32.500 0.003 0.000 0.716 78 K HN 0.401 nan 8.250 nan 0.000 0.444 79 M N 1.600 121.192 119.600 -0.014 0.000 2.549 79 M HA 0.019 4.502 4.480 0.006 0.000 0.260 79 M C 0.486 176.773 176.300 -0.022 0.000 1.076 79 M CA 0.969 56.234 55.300 -0.058 0.000 1.090 79 M CB -0.833 31.652 32.600 -0.192 0.000 1.418 79 M HN 0.270 nan 8.290 nan 0.000 0.486 80 Q N 1.151 120.957 119.800 0.010 0.000 2.364 80 Q HA 0.117 4.460 4.340 0.006 0.000 0.267 80 Q C -0.317 175.683 176.000 0.000 0.000 0.999 80 Q CA 0.455 56.266 55.803 0.013 0.000 0.886 80 Q CB 0.634 29.373 28.738 0.002 0.000 1.243 80 Q HN 0.323 nan 8.270 nan 0.000 0.415 81 Q N 2.663 122.466 119.800 0.005 0.000 2.320 81 Q HA 0.356 4.700 4.340 0.006 0.000 0.268 81 Q C -1.002 174.998 176.000 -0.000 0.000 1.023 81 Q CA -0.560 55.243 55.803 0.001 0.000 0.744 81 Q CB 1.449 30.191 28.738 0.007 0.000 1.246 81 Q HN 0.475 nan 8.270 nan 0.000 0.462 82 I N 4.660 125.224 120.570 -0.010 0.000 2.301 82 I HA 0.373 4.547 4.170 0.006 0.000 0.292 82 I C -0.071 176.037 176.117 -0.015 0.000 1.046 82 I CA -0.178 61.114 61.300 -0.012 0.000 1.282 82 I CB 0.222 38.211 38.000 -0.018 0.000 1.409 82 I HN 0.558 nan 8.210 nan 0.000 0.484 83 I N 8.352 128.912 120.570 -0.016 0.000 2.466 83 I HA 0.351 4.525 4.170 0.006 0.000 0.289 83 I C -2.455 173.641 176.117 -0.035 0.000 1.026 83 I CA -1.892 59.393 61.300 -0.026 0.000 1.078 83 I CB 2.564 40.547 38.000 -0.027 0.000 1.249 83 I HN 0.224 nan 8.210 nan 0.000 0.429 84 P HA 0.176 nan 4.420 nan 0.000 0.274 84 P C -0.698 176.565 177.300 -0.062 0.000 1.231 84 P CA -0.348 62.724 63.100 -0.047 0.000 0.790 84 P CB 0.867 32.542 31.700 -0.042 0.000 0.951 85 V N 2.884 122.759 119.914 -0.064 0.000 2.465 85 V HA 0.081 4.205 4.120 0.006 0.000 0.279 85 V C 1.230 177.278 176.094 -0.077 0.000 1.045 85 V CA 0.120 62.372 62.300 -0.080 0.000 0.938 85 V CB 1.460 33.240 31.823 -0.073 0.000 0.986 85 V HN 0.398 nan 8.190 nan 0.000 0.467 86 V N 3.641 123.497 119.914 -0.096 0.000 3.263 86 V HA 0.370 4.494 4.120 0.006 0.000 0.248 86 V C 0.878 176.930 176.094 -0.071 0.000 1.145 86 V CA 1.564 63.816 62.300 -0.080 0.000 1.107 86 V CB 0.240 32.010 31.823 -0.090 0.000 0.797 86 V HN 0.901 nan 8.190 nan 0.000 0.467 87 K N 0.585 120.934 120.400 -0.085 0.000 2.541 87 K HA 0.684 5.007 4.320 0.006 0.000 0.250 87 K C -1.023 175.560 176.600 -0.029 0.000 0.950 87 K CA -0.388 55.868 56.287 -0.051 0.000 0.805 87 K CB 1.132 33.603 32.500 -0.048 0.000 1.166 87 K HN 0.323 nan 8.250 nan 0.000 0.430 88 I N 2.972 123.538 120.570 -0.007 0.000 2.304 88 I HA 0.447 4.621 4.170 0.006 0.000 0.291 88 I C -0.331 175.813 176.117 0.046 0.000 1.018 88 I CA -0.844 60.461 61.300 0.008 0.000 1.260 88 I CB 1.121 39.116 38.000 -0.008 0.000 1.390 88 I HN 0.583 nan 8.210 nan 0.000 0.475 89 I N 8.914 129.536 120.570 0.086 0.000 2.595 89 I HA 0.297 4.471 4.170 0.006 0.000 0.275 89 I C -2.320 173.930 176.117 0.221 0.000 1.092 89 I CA -1.693 59.697 61.300 0.150 0.000 1.145 89 I CB 1.031 39.127 38.000 0.160 0.000 1.276 89 I HN 0.303 nan 8.210 nan 0.000 0.497 90 P HA 0.052 nan 4.420 nan 0.000 0.279 90 P C -0.512 176.828 177.300 0.065 0.000 1.252 90 P CA -0.196 62.934 63.100 0.050 0.000 0.811 90 P CB 0.825 32.501 31.700 -0.041 0.000 1.035 91 H N 4.030 122.928 119.070 -0.287 0.000 2.964 91 H HA 0.031 4.590 4.556 0.006 0.000 0.328 91 H C -1.122 174.083 175.328 -0.206 0.000 1.030 91 H CA -1.052 54.620 56.048 -0.627 0.000 1.445 91 H CB 0.632 29.850 29.762 -0.907 0.000 1.449 91 H HN 0.266 nan 8.280 nan 0.000 0.581 92 P HA -0.121 nan 4.420 nan 0.000 0.221 92 P C 0.643 178.035 177.300 0.154 0.000 1.145 92 P CA 1.316 64.425 63.100 0.015 0.000 0.795 92 P CB 0.164 31.843 31.700 -0.036 0.000 0.775 93 A N -1.654 121.399 122.820 0.388 0.000 2.307 93 A HA 0.043 4.367 4.320 0.006 0.000 0.218 93 A C 0.588 178.240 177.584 0.114 0.000 1.228 93 A CA -0.544 51.614 52.037 0.202 0.000 0.857 93 A CB -1.201 17.890 19.000 0.152 0.000 0.897 93 A HN 0.113 nan 8.150 nan 0.000 0.495 94 Y N 1.690 122.005 120.300 0.026 0.000 2.717 94 Y HA 0.070 4.624 4.550 0.006 0.000 0.330 94 Y C 0.279 176.170 175.900 -0.015 0.000 1.217 94 Y CA 0.027 58.108 58.100 -0.031 0.000 1.506 94 Y CB 0.018 38.462 38.460 -0.026 0.000 1.268 94 Y HN 0.365 nan 8.280 nan 0.000 0.561 95 N N 4.115 122.399 118.700 -0.693 0.000 2.682 95 N HA 0.110 4.854 4.740 0.006 0.000 0.252 95 N C 0.484 175.482 175.510 -0.853 0.000 1.081 95 N CA 0.266 52.942 53.050 -0.623 0.000 0.844 95 N CB 0.722 39.044 38.487 -0.275 0.000 1.167 95 N HN 0.812 nan 8.380 nan 0.000 0.523 96 S N 2.111 117.178 115.700 -1.055 0.000 2.402 96 S HA -0.253 4.220 4.470 0.006 0.000 0.233 96 S C 2.194 176.653 174.600 -0.235 0.000 1.030 96 S CA 1.650 59.527 58.200 -0.538 0.000 1.003 96 S CB -0.294 62.801 63.200 -0.176 0.000 0.813 96 S HN 0.622 nan 8.310 nan 0.000 0.477 97 K N 1.337 121.614 120.400 -0.204 0.000 2.057 97 K HA -0.026 4.298 4.320 0.006 0.000 0.206 97 K C 2.381 178.947 176.600 -0.058 0.000 1.050 97 K CA 1.888 58.113 56.287 -0.102 0.000 0.935 97 K CB -1.847 30.605 32.500 -0.081 0.000 0.715 97 K HN 0.863 nan 8.250 nan 0.000 0.439 98 T N -2.262 112.238 114.554 -0.090 0.000 3.060 98 T HA 0.283 4.636 4.350 0.006 0.000 0.249 98 T C 0.851 175.479 174.700 -0.120 0.000 1.079 98 T CA 0.385 62.484 62.100 -0.002 0.000 1.013 98 T CB -0.710 68.137 68.868 -0.036 0.000 0.975 98 T HN 0.729 nan 8.240 nan 0.000 0.518 99 I N 2.035 122.491 120.570 -0.191 0.000 6.100 99 I HA -0.229 3.945 4.170 0.006 0.000 0.126 99 I C 0.261 176.366 176.117 -0.019 0.000 1.820 99 I CA 0.333 61.543 61.300 -0.150 0.000 2.045 99 I CB -2.763 34.951 38.000 -0.477 0.000 3.435 99 I HN 0.592 nan 8.210 nan 0.000 0.171 100 S N 0.633 116.321 115.700 -0.020 0.000 2.617 100 S HA 0.573 5.047 4.470 0.006 0.000 0.283 100 S C 0.878 175.538 174.600 0.099 0.000 1.189 100 S CA -0.352 57.875 58.200 0.045 0.000 1.036 100 S CB 2.010 65.203 63.200 -0.011 0.000 1.014 100 S HN 0.397 nan 8.310 nan 0.000 0.522 101 N N 0.493 119.254 118.700 0.102 0.000 2.738 101 N HA -0.166 4.578 4.740 0.006 0.000 0.249 101 N C -1.057 174.435 175.510 -0.029 0.000 1.047 101 N CA 0.947 53.991 53.050 -0.010 0.000 0.707 101 N CB -1.308 37.100 38.487 -0.131 0.000 0.937 101 N HN 0.854 nan 8.380 nan 0.000 0.545 102 D N 1.169 121.607 120.400 0.064 0.000 2.608 102 D HA 0.388 5.032 4.640 0.006 0.000 0.224 102 D C 0.032 176.248 176.300 -0.140 0.000 1.123 102 D CA 0.004 54.035 54.000 0.053 0.000 1.030 102 D CB -0.215 40.730 40.800 0.241 0.000 1.093 102 D HN 0.509 nan 8.370 nan 0.000 0.497 103 I N 1.508 121.890 120.570 -0.313 0.000 2.722 103 I HA 0.506 4.680 4.170 0.006 0.000 0.295 103 I C -1.720 174.261 176.117 -0.226 0.000 1.161 103 I CA -0.907 60.210 61.300 -0.306 0.000 1.032 103 I CB 1.677 39.335 38.000 -0.570 0.000 1.244 103 I HN 0.124 nan 8.210 nan 0.000 0.421 104 M N 7.408 126.962 119.600 -0.077 0.000 2.465 104 M HA 0.522 5.006 4.480 0.006 0.000 0.284 104 M C -2.321 174.036 176.300 0.095 0.000 1.212 104 M CA -0.562 54.760 55.300 0.037 0.000 0.910 104 M CB 2.212 34.758 32.600 -0.091 0.000 1.725 104 M HN 0.555 nan 8.290 nan 0.000 0.477 105 L N 4.325 125.659 121.223 0.184 0.000 2.334 105 L HA 0.663 5.007 4.340 0.006 0.000 0.276 105 L C -1.380 175.586 176.870 0.160 0.000 1.014 105 L CA -0.798 54.130 54.840 0.146 0.000 0.815 105 L CB 2.030 44.130 42.059 0.068 0.000 1.268 105 L HN 0.663 nan 8.230 nan 0.000 0.428 106 L N 3.123 124.441 121.223 0.159 0.000 2.376 106 L HA 0.437 4.781 4.340 0.006 0.000 0.275 106 L C -0.548 176.226 176.870 -0.159 0.000 0.987 106 L CA -0.770 54.081 54.840 0.018 0.000 0.828 106 L CB 1.893 43.933 42.059 -0.033 0.000 1.249 106 L HN 0.395 nan 8.230 nan 0.000 0.409 107 K N 4.150 124.345 120.400 -0.342 0.000 2.276 107 K HA 0.470 4.793 4.320 0.006 0.000 0.285 107 K C -0.719 175.648 176.600 -0.389 0.000 1.062 107 K CA -0.152 55.698 56.287 -0.729 0.000 0.918 107 K CB 0.548 32.695 32.500 -0.589 0.000 1.055 107 K HN 0.467 nan 8.250 nan 0.000 0.477 108 L N 4.793 125.798 121.223 -0.363 0.000 2.397 108 L HA 0.176 4.520 4.340 0.006 0.000 0.271 108 L C 1.535 178.303 176.870 -0.169 0.000 1.148 108 L CA -0.201 54.519 54.840 -0.199 0.000 0.825 108 L CB 0.747 42.720 42.059 -0.144 0.000 1.117 108 L HN 0.787 nan 8.230 nan 0.000 0.456 109 K N 1.197 121.528 120.400 -0.115 0.000 2.360 109 K HA -0.094 4.230 4.320 0.006 0.000 0.201 109 K C 0.178 176.731 176.600 -0.078 0.000 1.046 109 K CA 0.895 57.128 56.287 -0.090 0.000 0.945 109 K CB 0.244 32.704 32.500 -0.066 0.000 0.750 109 K HN 0.733 nan 8.250 nan 0.000 0.464 110 S N -0.586 115.069 115.700 -0.076 0.000 2.535 110 S HA 0.295 4.769 4.470 0.006 0.000 0.272 110 S C -1.339 173.228 174.600 -0.054 0.000 1.149 110 S CA -1.265 56.901 58.200 -0.058 0.000 0.888 110 S CB 1.368 64.544 63.200 -0.041 0.000 1.110 110 S HN 0.102 nan 8.310 nan 0.000 0.463 111 K N 1.628 122.002 120.400 -0.044 0.000 2.524 111 K HA 0.359 4.683 4.320 0.006 0.000 0.279 111 K C 0.534 177.124 176.600 -0.016 0.000 0.993 111 K CA 0.506 56.775 56.287 -0.029 0.000 1.030 111 K CB 0.263 32.754 32.500 -0.015 0.000 0.891 111 K HN 0.811 nan 8.250 nan 0.000 0.488 112 A N 2.462 125.278 122.820 -0.006 0.000 2.401 112 A HA 0.373 4.697 4.320 0.006 0.000 0.259 112 A C 0.180 177.771 177.584 0.011 0.000 1.103 112 A CA -0.519 51.521 52.037 0.005 0.000 0.789 112 A CB 0.241 19.253 19.000 0.021 0.000 1.035 112 A HN 0.707 nan 8.150 nan 0.000 0.491 113 K N 1.252 121.656 120.400 0.007 0.000 2.339 113 K HA 0.587 4.911 4.320 0.006 0.000 0.286 113 K C 0.513 177.120 176.600 0.011 0.000 1.050 113 K CA 0.243 56.533 56.287 0.006 0.000 0.956 113 K CB -0.274 32.225 32.500 -0.001 0.000 0.990 113 K HN 1.605 nan 8.250 nan 0.000 0.475 114 R N 1.388 121.897 120.500 0.015 0.000 2.537 114 R HA 0.583 4.927 4.340 0.006 0.000 0.280 114 R C 0.733 177.037 176.300 0.007 0.000 1.058 114 R CA 0.316 56.428 56.100 0.020 0.000 1.057 114 R CB -0.507 29.807 30.300 0.025 0.000 0.973 114 R HN 1.817 nan 8.270 nan 0.000 0.438 115 S N -1.147 114.555 115.700 0.003 0.000 2.790 115 S HA 0.398 4.872 4.470 0.006 0.000 0.292 115 S C 1.074 175.662 174.600 -0.021 0.000 1.197 115 S CA 0.167 58.357 58.200 -0.016 0.000 0.851 115 S CB 0.999 64.178 63.200 -0.035 0.000 1.217 115 S HN 1.296 nan 8.310 nan 0.000 0.526 116 S N -0.152 115.522 115.700 -0.044 0.000 2.515 116 S HA 0.202 4.675 4.470 0.006 0.000 0.231 116 S C 1.422 175.983 174.600 -0.066 0.000 0.987 116 S CA 0.559 58.733 58.200 -0.043 0.000 0.936 116 S CB -0.582 62.589 63.200 -0.048 0.000 0.766 116 S HN 1.301 nan 8.310 nan 0.000 0.528 117 A N 0.364 123.112 122.820 -0.119 0.000 2.343 117 A HA 0.626 4.949 4.320 0.006 0.000 0.223 117 A C 0.367 177.946 177.584 -0.008 0.000 1.214 117 A CA -0.089 51.864 52.037 -0.140 0.000 0.900 117 A CB 0.555 19.309 19.000 -0.410 0.000 0.942 117 A HN 0.380 nan 8.150 nan 0.000 0.507 118 V N 0.712 120.630 119.914 0.007 0.000 2.419 118 V HA 0.690 4.814 4.120 0.006 0.000 0.287 118 V C -0.242 175.893 176.094 0.069 0.000 1.017 118 V CA 0.096 62.427 62.300 0.052 0.000 0.844 118 V CB 0.947 32.796 31.823 0.044 0.000 1.011 118 V HN 0.431 nan 8.190 nan 0.000 0.429 119 K N 5.113 125.578 120.400 0.109 0.000 2.543 119 K HA 0.866 5.190 4.320 0.006 0.000 0.255 119 K C -3.346 173.376 176.600 0.204 0.000 0.934 119 K CA -1.705 54.659 56.287 0.128 0.000 0.810 119 K CB 1.968 34.534 32.500 0.110 0.000 1.315 119 K HN 0.409 nan 8.250 nan 0.000 0.433 120 P HA 0.233 nan 4.420 nan 0.000 0.269 120 P C -0.655 176.773 177.300 0.213 0.000 1.217 120 P CA -0.476 62.743 63.100 0.198 0.000 0.783 120 P CB 0.519 32.300 31.700 0.135 0.000 0.898 121 L N 2.618 123.952 121.223 0.186 0.000 2.317 121 L HA 0.368 4.712 4.340 0.006 0.000 0.281 121 L C -0.260 176.636 176.870 0.043 0.000 1.024 121 L CA -0.331 54.523 54.840 0.024 0.000 0.810 121 L CB 0.603 42.472 42.059 -0.316 0.000 1.240 121 L HN 0.281 nan 8.230 nan 0.000 0.427 122 N N 4.267 122.973 118.700 0.010 0.000 2.518 122 N HA 0.352 5.096 4.740 0.006 0.000 0.266 122 N C -0.891 174.635 175.510 0.027 0.000 1.196 122 N CA -0.493 52.573 53.050 0.028 0.000 0.947 122 N CB 0.750 39.249 38.487 0.020 0.000 1.098 122 N HN 0.506 nan 8.380 nan 0.000 0.450 123 L N 2.772 124.028 121.223 0.054 0.000 2.399 123 L HA 0.466 4.810 4.340 0.006 0.000 0.265 123 L C -1.664 175.235 176.870 0.047 0.000 1.089 123 L CA -1.835 53.048 54.840 0.071 0.000 0.802 123 L CB 0.665 42.780 42.059 0.093 0.000 1.180 123 L HN 0.380 nan 8.230 nan 0.000 0.454 124 P HA 0.152 nan 4.420 nan 0.000 0.273 124 P C -0.930 176.394 177.300 0.039 0.000 1.250 124 P CA -0.355 62.767 63.100 0.036 0.000 0.793 124 P CB 0.733 32.456 31.700 0.038 0.000 1.011 125 R N -0.781 119.737 120.500 0.029 0.000 2.553 125 R HA 0.547 4.890 4.340 0.006 0.000 0.263 125 R C 0.748 177.065 176.300 0.027 0.000 1.066 125 R CA -0.633 55.483 56.100 0.026 0.000 1.135 125 R CB 0.122 30.434 30.300 0.020 0.000 1.148 125 R HN 0.500 nan 8.270 nan 0.000 0.558 126 R N 0.661 121.176 120.500 0.024 0.000 2.640 126 R HA 0.144 4.488 4.340 0.006 0.000 0.270 126 R C 0.983 177.292 176.300 0.015 0.000 1.024 126 R CA 0.836 56.949 56.100 0.021 0.000 1.085 126 R CB -1.755 28.556 30.300 0.018 0.000 0.963 126 R HN 1.027 nan 8.270 nan 0.000 0.426 127 N N -0.932 117.775 118.700 0.012 0.000 2.828 127 N HA -0.151 4.592 4.740 0.006 0.000 0.248 127 N C 0.366 175.882 175.510 0.009 0.000 1.044 127 N CA 1.156 54.211 53.050 0.007 0.000 0.851 127 N CB -2.226 36.265 38.487 0.006 0.000 1.136 127 N HN 1.141 nan 8.380 nan 0.000 0.572 128 V N -0.334 119.589 119.914 0.014 0.000 2.614 128 V HA 0.710 4.834 4.120 0.006 0.000 0.291 128 V C 0.734 176.836 176.094 0.014 0.000 1.049 128 V CA 0.427 62.735 62.300 0.014 0.000 1.038 128 V CB 1.017 32.850 31.823 0.017 0.000 0.980 128 V HN 1.046 nan 8.190 nan 0.000 0.481 129 K N 2.931 123.338 120.400 0.010 0.000 2.328 129 K HA 0.808 5.132 4.320 0.006 0.000 0.246 129 K C -0.713 175.891 176.600 0.006 0.000 0.955 129 K CA -0.297 55.996 56.287 0.011 0.000 0.817 129 K CB 2.064 34.570 32.500 0.010 0.000 1.208 129 K HN 1.132 nan 8.250 nan 0.000 0.432 130 V N 0.378 120.297 119.914 0.008 0.000 2.257 130 V HA 0.451 4.575 4.120 0.006 0.000 0.269 130 V C 0.097 176.191 176.094 -0.000 0.000 1.040 130 V CA -1.026 61.271 62.300 -0.005 0.000 0.813 130 V CB -0.368 31.447 31.823 -0.013 0.000 1.065 130 V HN 0.856 nan 8.190 nan 0.000 0.457 131 K N 3.412 123.809 120.400 -0.005 0.000 2.202 131 K HA 0.587 4.911 4.320 0.006 0.000 0.264 131 K C -2.767 173.825 176.600 -0.013 0.000 1.010 131 K CA -1.794 54.492 56.287 -0.002 0.000 0.940 131 K CB 0.290 32.789 32.500 -0.002 0.000 0.983 131 K HN 0.318 nan 8.250 nan 0.000 0.475 132 P HA -0.070 nan 4.420 nan 0.000 0.264 132 P C 0.570 177.853 177.300 -0.028 0.000 1.183 132 P CA 1.353 64.441 63.100 -0.020 0.000 0.763 132 P CB 0.527 32.218 31.700 -0.014 0.000 0.807 133 G N 1.787 110.563 108.800 -0.041 0.000 2.232 133 G HA2 -0.177 3.787 3.960 0.006 0.000 0.226 133 G HA3 -0.177 3.787 3.960 0.006 0.000 0.226 133 G C 0.074 174.942 174.900 -0.054 0.000 0.996 133 G CA -0.340 44.734 45.100 -0.043 0.000 0.626 133 G HN 0.494 nan 8.290 nan 0.000 0.509 134 D N 0.307 120.672 120.400 -0.059 0.000 2.368 134 D HA 0.456 5.099 4.640 0.006 0.000 0.240 134 D C 0.468 176.699 176.300 -0.114 0.000 1.169 134 D CA 0.198 54.156 54.000 -0.071 0.000 0.906 134 D CB 1.714 42.476 40.800 -0.063 0.000 1.187 134 D HN 0.184 nan 8.370 nan 0.000 0.435 135 V N 1.759 121.594 119.914 -0.133 0.000 2.398 135 V HA 0.352 4.475 4.120 0.006 0.000 0.286 135 V C 0.156 176.051 176.094 -0.331 0.000 1.026 135 V CA -0.461 61.698 62.300 -0.235 0.000 0.868 135 V CB 1.327 33.030 31.823 -0.201 0.000 0.982 135 V HN 0.706 nan 8.190 nan 0.000 0.443 136 c N 3.796 122.104 118.600 -0.487 0.000 3.108 136 c HA 0.847 5.420 4.570 0.006 0.000 0.321 136 c C -1.114 172.520 174.090 -0.760 0.000 1.357 136 c CA -1.130 54.918 56.329 -0.469 0.000 1.562 136 c CB 1.998 44.335 42.510 -0.289 0.000 2.003 136 c HN 0.760 nan 8.230 nan 0.000 0.460 137 Y N -0.355 119.890 120.300 -0.092 0.000 2.581 137 Y HA 0.718 5.272 4.550 0.006 0.000 0.345 137 Y C -0.040 175.816 175.900 -0.072 0.000 1.036 137 Y CA -0.942 57.120 58.100 -0.064 0.000 1.042 137 Y CB 1.327 39.771 38.460 -0.026 0.000 1.289 137 Y HN 0.561 nan 8.280 nan 0.000 0.471 138 V N -1.030 118.947 119.914 0.104 0.000 2.962 138 V HA 1.060 5.184 4.120 0.006 0.000 0.313 138 V C -0.785 175.343 176.094 0.056 0.000 1.099 138 V CA -1.200 61.147 62.300 0.079 0.000 0.971 138 V CB 1.462 33.353 31.823 0.114 0.000 1.028 138 V HN 1.068 nan 8.190 nan 0.000 0.430 139 A N 0.919 123.763 122.820 0.039 0.000 2.498 139 A HA 1.106 5.430 4.320 0.006 0.000 0.298 139 A C -0.059 177.480 177.584 -0.076 0.000 1.075 139 A CA -0.198 51.802 52.037 -0.062 0.000 0.714 139 A CB 1.844 20.790 19.000 -0.090 0.000 1.299 139 A HN 2.540 nan 8.150 nan 0.000 0.407 140 G N -1.005 107.657 108.800 -0.229 0.000 2.338 140 G HA2 0.401 4.364 3.960 0.006 0.000 0.295 140 G HA3 0.401 4.364 3.960 0.006 0.000 0.295 140 G C -0.758 174.005 174.900 -0.228 0.000 1.461 140 G CA -0.561 44.447 45.100 -0.152 0.000 0.817 140 G HN 0.738 nan 8.290 nan 0.000 0.556 141 W N 1.207 122.613 121.300 0.177 0.000 3.239 141 W HA 0.337 5.000 4.660 0.005 0.000 0.368 141 W C 1.240 177.915 176.519 0.260 0.000 1.154 141 W CA -0.027 57.433 57.345 0.191 0.000 1.860 141 W CB 0.703 30.320 29.460 0.262 0.000 1.094 141 W HN 0.828 nan 8.180 nan 0.000 0.643 142 G N 1.641 110.662 108.800 0.367 0.000 2.647 142 G HA2 0.030 3.994 3.960 0.006 0.000 0.271 142 G HA3 0.030 3.994 3.960 0.006 0.000 0.271 142 G C 0.253 175.241 174.900 0.147 0.000 1.300 142 G CA -0.460 44.821 45.100 0.302 0.000 0.997 142 G HN -0.052 nan 8.290 nan 0.000 0.533 143 K N -0.815 119.539 120.400 -0.077 0.000 2.380 143 K HA 0.113 4.437 4.320 0.006 0.000 0.267 143 K C 1.113 177.756 176.600 0.072 0.000 0.990 143 K CA -0.162 56.049 56.287 -0.126 0.000 0.946 143 K CB 0.963 33.354 32.500 -0.183 0.000 0.937 143 K HN 0.259 nan 8.250 nan 0.000 0.491 144 L N 0.741 121.989 121.223 0.043 0.000 2.567 144 L HA 0.148 4.492 4.340 0.006 0.000 0.225 144 L C 1.011 177.903 176.870 0.036 0.000 1.119 144 L CA -0.038 54.830 54.840 0.047 0.000 0.871 144 L CB 0.177 42.256 42.059 0.033 0.000 1.036 144 L HN 0.800 nan 8.230 nan 0.000 0.459 145 G N -1.998 106.835 108.800 0.056 0.000 2.559 145 G HA2 0.308 4.271 3.960 0.006 0.000 0.291 145 G HA3 0.308 4.271 3.960 0.006 0.000 0.291 145 G C -2.590 172.326 174.900 0.027 0.000 1.424 145 G CA -0.567 44.530 45.100 -0.006 0.000 0.786 145 G HN -0.364 nan 8.290 nan 0.000 0.485 146 P HA -0.107 nan 4.420 nan 0.000 0.218 146 P C 1.396 178.778 177.300 0.137 0.000 1.154 146 P CA 1.751 64.823 63.100 -0.047 0.000 0.872 146 P CB 0.167 31.807 31.700 -0.101 0.000 0.790 147 M N -2.437 117.203 119.600 0.066 0.000 2.416 147 M HA 0.298 4.782 4.480 0.006 0.000 0.337 147 M C 0.959 177.281 176.300 0.036 0.000 1.074 147 M CA -0.192 55.143 55.300 0.057 0.000 0.968 147 M CB -0.209 32.410 32.600 0.033 0.000 1.472 147 M HN -0.218 nan 8.290 nan 0.000 0.539 148 G N 1.317 110.139 108.800 0.037 0.000 2.653 148 G HA2 0.442 4.406 3.960 0.006 0.000 0.265 148 G HA3 0.442 4.406 3.960 0.006 0.000 0.265 148 G C 0.097 174.978 174.900 -0.032 0.000 1.237 148 G CA -0.021 45.086 45.100 0.012 0.000 0.946 148 G HN 0.420 nan 8.290 nan 0.000 0.522 152 S N 0.572 116.447 115.700 0.292 0.000 2.554 152 S HA 0.293 4.767 4.470 0.006 0.000 0.278 152 S C 0.075 174.834 174.600 0.266 0.000 1.242 152 S CA -0.488 57.836 58.200 0.206 0.000 1.051 152 S CB 0.727 64.004 63.200 0.129 0.000 0.986 152 S HN 0.657 nan 8.310 nan 0.000 0.502 153 D N 1.955 122.453 120.400 0.165 0.000 2.213 153 D HA 0.065 4.709 4.640 0.006 0.000 0.205 153 D C 0.906 177.306 176.300 0.167 0.000 0.961 153 D CA 0.981 55.054 54.000 0.122 0.000 0.853 153 D CB -0.086 40.741 40.800 0.045 0.000 0.967 153 D HN 0.720 nan 8.370 nan 0.000 0.496 154 T N -0.812 113.782 114.554 0.065 0.000 2.902 154 T HA 0.422 4.776 4.350 0.006 0.000 0.283 154 T C 0.119 174.627 174.700 -0.320 0.000 1.009 154 T CA -1.041 60.943 62.100 -0.193 0.000 1.051 154 T CB 1.985 70.690 68.868 -0.271 0.000 0.999 154 T HN -0.146 nan 8.240 nan 0.000 0.474 155 L N 2.620 123.460 121.223 -0.637 0.000 2.540 155 L HA 0.220 4.563 4.340 0.006 0.000 0.276 155 L C -0.026 176.569 176.870 -0.458 0.000 1.212 155 L CA 0.828 55.136 54.840 -0.887 0.000 0.893 155 L CB -0.131 41.533 42.059 -0.658 0.000 1.138 155 L HN 0.641 nan 8.230 nan 0.000 0.491 156 Q N 4.831 124.376 119.800 -0.425 0.000 2.345 156 Q HA 0.482 4.826 4.340 0.006 0.000 0.268 156 Q C -0.976 174.864 176.000 -0.266 0.000 1.054 156 Q CA -0.569 55.077 55.803 -0.262 0.000 0.835 156 Q CB 2.301 30.942 28.738 -0.162 0.000 1.339 156 Q HN 0.784 nan 8.270 nan 0.000 0.447 157 E N -0.453 119.554 120.200 -0.322 0.000 2.367 157 E HA 0.789 5.143 4.350 0.006 0.000 0.273 157 E C -1.316 175.129 176.600 -0.259 0.000 0.903 157 E CA -0.966 55.282 56.400 -0.253 0.000 0.764 157 E CB 2.447 32.008 29.700 -0.232 0.000 1.252 157 E HN 0.209 nan 8.360 nan 0.000 0.446 158 V N 0.597 120.483 119.914 -0.047 0.000 3.120 158 V HA 0.306 4.429 4.120 0.006 0.000 0.303 158 V C -1.509 174.646 176.094 0.101 0.000 1.238 158 V CA -0.647 61.674 62.300 0.036 0.000 1.008 158 V CB 2.094 33.928 31.823 0.018 0.000 1.064 158 V HN 0.893 nan 8.190 nan 0.000 0.434 159 E N 3.938 124.194 120.200 0.093 0.000 2.283 159 E HA 0.636 4.990 4.350 0.006 0.000 0.278 159 E C -1.559 174.958 176.600 -0.140 0.000 1.027 159 E CA -0.464 55.881 56.400 -0.093 0.000 0.843 159 E CB 1.262 30.917 29.700 -0.075 0.000 1.062 159 E HN 0.603 nan 8.360 nan 0.000 0.401 160 L N 2.902 123.980 121.223 -0.241 0.000 2.401 160 L HA 0.408 4.752 4.340 0.006 0.000 0.266 160 L C -0.557 176.179 176.870 -0.224 0.000 0.991 160 L CA -0.903 53.827 54.840 -0.182 0.000 0.818 160 L CB 2.427 44.381 42.059 -0.174 0.000 1.321 160 L HN 0.521 nan 8.230 nan 0.000 0.413 161 T N 1.557 116.017 114.554 -0.156 0.000 2.795 161 T HA 0.383 4.737 4.350 0.006 0.000 0.282 161 T C 0.062 174.690 174.700 -0.121 0.000 0.980 161 T CA -0.461 61.554 62.100 -0.141 0.000 1.012 161 T CB 1.793 70.600 68.868 -0.101 0.000 0.936 161 T HN 0.177 nan 8.240 nan 0.000 0.457 162 V N 4.681 124.522 119.914 -0.122 0.000 2.655 162 V HA 0.128 4.252 4.120 0.006 0.000 0.300 162 V C 0.432 176.488 176.094 -0.063 0.000 1.044 162 V CA -0.171 62.072 62.300 -0.094 0.000 1.095 162 V CB 0.633 32.407 31.823 -0.082 0.000 0.952 162 V HN 0.754 nan 8.190 nan 0.000 0.485 163 Q N 1.865 121.633 119.800 -0.054 0.000 2.252 163 Q HA 0.466 4.809 4.340 0.006 0.000 0.256 163 Q C -0.349 175.623 176.000 -0.047 0.000 1.020 163 Q CA -1.025 54.745 55.803 -0.055 0.000 0.913 163 Q CB 1.228 29.923 28.738 -0.072 0.000 1.286 163 Q HN 0.751 nan 8.270 nan 0.000 0.480 164 E N 0.933 121.104 120.200 -0.048 0.000 2.384 164 E HA -0.033 4.320 4.350 0.006 0.000 0.266 164 E C 0.213 176.778 176.600 -0.058 0.000 1.012 164 E CA 0.187 56.568 56.400 -0.032 0.000 0.901 164 E CB 0.464 30.147 29.700 -0.028 0.000 0.967 164 E HN 0.302 nan 8.360 nan 0.000 0.435 165 D N 2.788 123.188 120.400 0.001 0.000 2.228 165 D HA -0.211 4.432 4.640 0.006 0.000 0.203 165 D C 1.356 177.606 176.300 -0.083 0.000 0.988 165 D CA 0.790 54.803 54.000 0.023 0.000 0.864 165 D CB 0.193 41.144 40.800 0.250 0.000 0.928 165 D HN 0.506 nan 8.370 nan 0.000 0.469 166 Q N 1.106 120.885 119.800 -0.036 0.000 2.084 166 Q HA -0.181 4.163 4.340 0.006 0.000 0.202 166 Q C 1.735 177.680 176.000 -0.092 0.000 0.978 166 Q CA 1.086 56.868 55.803 -0.035 0.000 0.844 166 Q CB 0.109 28.839 28.738 -0.012 0.000 0.898 166 Q HN 0.128 nan 8.270 nan 0.000 0.426 167 K N 0.112 120.438 120.400 -0.124 0.000 2.044 167 K HA -0.155 4.169 4.320 0.006 0.000 0.210 167 K C 2.285 178.767 176.600 -0.198 0.000 1.049 167 K CA 1.501 57.707 56.287 -0.135 0.000 0.927 167 K CB -0.842 31.581 32.500 -0.128 0.000 0.713 167 K HN 0.315 nan 8.250 nan 0.000 0.443 168 c N 1.106 119.470 118.600 -0.394 0.000 2.486 168 c HA -0.002 4.572 4.570 0.006 0.000 0.279 168 c C 2.515 176.433 174.090 -0.287 0.000 1.302 168 c CA 0.194 56.201 56.329 -0.537 0.000 1.720 168 c CB -0.596 41.092 42.510 -1.370 0.000 2.030 168 c HN 0.526 nan 8.230 nan 0.000 0.490 169 E N 1.278 121.360 120.200 -0.196 0.000 2.171 169 E HA -0.193 4.160 4.350 0.006 0.000 0.197 169 E C 1.744 178.390 176.600 0.076 0.000 0.997 169 E CA 1.768 58.228 56.400 0.100 0.000 0.810 169 E CB -0.259 29.523 29.700 0.135 0.000 0.738 169 E HN 0.767 nan 8.360 nan 0.000 0.467 170 S N 0.595 116.304 115.700 0.014 0.000 2.685 170 S HA 0.096 4.570 4.470 0.006 0.000 0.240 170 S C 0.780 175.398 174.600 0.031 0.000 0.967 170 S CA -0.422 57.793 58.200 0.025 0.000 1.009 170 S CB -0.141 63.062 63.200 0.005 0.000 0.776 170 S HN 0.060 nan 8.310 nan 0.000 0.467 171 L N 1.274 122.557 121.223 0.101 0.000 7.011 171 L HA -0.149 4.195 4.340 0.006 0.000 0.603 171 L C 1.357 178.427 176.870 0.334 0.000 1.475 171 L CA 1.009 55.987 54.840 0.231 0.000 0.576 171 L CB -2.698 39.533 42.059 0.287 0.000 1.630 171 L HN 0.645 nan 8.230 nan 0.000 0.489 172 K N 1.304 121.838 120.400 0.223 0.000 2.359 172 K HA -0.171 4.153 4.320 0.006 0.000 0.256 172 K C 1.180 177.859 176.600 0.132 0.000 1.194 172 K CA 1.157 57.543 56.287 0.165 0.000 1.234 172 K CB -1.203 31.365 32.500 0.113 0.000 0.776 172 K HN 0.734 nan 8.250 nan 0.000 0.504 173 N N 0.647 119.366 118.700 0.032 0.000 2.783 173 N HA -0.191 4.553 4.740 0.006 0.000 0.247 173 N C -0.648 174.606 175.510 -0.426 0.000 1.089 173 N CA 1.304 54.248 53.050 -0.176 0.000 0.690 173 N CB -0.653 37.661 38.487 -0.287 0.000 0.991 173 N HN 0.848 nan 8.380 nan 0.000 0.552 174 Y N -1.680 118.693 120.300 0.123 0.000 2.689 174 Y HA 0.218 4.772 4.550 0.007 0.000 0.265 174 Y C 0.332 176.375 175.900 0.239 0.000 1.175 174 Y CA -0.229 57.946 58.100 0.125 0.000 1.120 174 Y CB -0.093 38.451 38.460 0.139 0.000 1.356 174 Y HN 0.149 nan 8.280 nan 0.000 0.505 175 F N 2.945 123.086 119.950 0.318 0.000 2.563 175 F HA 0.272 4.803 4.527 0.006 0.000 0.363 175 F C 0.106 175.999 175.800 0.155 0.000 1.123 175 F CA 0.075 58.223 58.000 0.247 0.000 1.307 175 F CB 0.483 39.580 39.000 0.162 0.000 1.115 175 F HN -0.031 nan 8.300 nan 0.000 0.592 176 D N 4.786 124.755 120.400 -0.719 0.000 2.375 176 D HA 0.169 4.813 4.640 0.006 0.000 0.259 176 D C 0.816 176.709 176.300 -0.679 0.000 1.235 176 D CA 0.081 53.803 54.000 -0.464 0.000 0.924 176 D CB 1.360 42.025 40.800 -0.226 0.000 1.143 176 D HN 0.722 nan 8.370 nan 0.000 0.529 177 K N 1.869 122.008 120.400 -0.435 0.000 2.366 177 K HA -0.141 4.183 4.320 0.006 0.000 0.202 177 K C 1.656 178.189 176.600 -0.112 0.000 1.045 177 K CA 1.899 58.102 56.287 -0.140 0.000 0.934 177 K CB -0.470 32.098 32.500 0.113 0.000 0.746 177 K HN 0.496 nan 8.250 nan 0.000 0.470 178 A N 0.858 123.594 122.820 -0.141 0.000 1.878 178 A HA -0.024 4.300 4.320 0.006 0.000 0.213 178 A C 2.003 179.515 177.584 -0.120 0.000 1.192 178 A CA 1.482 53.456 52.037 -0.106 0.000 0.619 178 A CB 0.052 18.992 19.000 -0.100 0.000 0.837 178 A HN 0.685 nan 8.150 nan 0.000 0.446 179 N N -0.549 118.073 118.700 -0.130 0.000 2.236 179 N HA 0.127 4.870 4.740 0.006 0.000 0.196 179 N C -0.706 174.820 175.510 0.026 0.000 1.114 179 N CA 0.008 53.022 53.050 -0.060 0.000 0.859 179 N CB 0.569 39.052 38.487 -0.008 0.000 0.982 179 N HN 0.531 nan 8.380 nan 0.000 0.493 180 E N 0.630 120.772 120.200 -0.096 0.000 2.343 180 E HA 0.471 4.825 4.350 0.006 0.000 0.270 180 E C -0.950 175.705 176.600 0.091 0.000 0.895 180 E CA -0.619 55.759 56.400 -0.036 0.000 0.767 180 E CB 2.665 32.230 29.700 -0.225 0.000 1.248 180 E HN -0.005 nan 8.360 nan 0.000 0.440 181 I N 0.898 121.647 120.570 0.299 0.000 2.562 181 I HA 0.334 4.507 4.170 0.006 0.000 0.301 181 I C -0.540 175.879 176.117 0.505 0.000 1.003 181 I CA -0.988 60.524 61.300 0.355 0.000 1.127 181 I CB 1.636 39.763 38.000 0.210 0.000 1.304 181 I HN 0.463 nan 8.210 nan 0.000 0.446 182 c N 5.692 124.497 118.600 0.341 0.000 2.281 182 c HA 0.865 5.438 4.570 0.006 0.000 0.323 182 c C 0.037 174.163 174.090 0.060 0.000 1.270 182 c CA -0.114 56.280 56.329 0.107 0.000 1.559 182 c CB -0.430 41.936 42.510 -0.240 0.000 2.239 182 c HN 0.839 nan 8.230 nan 0.000 0.488 183 A N 5.200 128.093 122.820 0.121 0.000 2.408 183 A HA 0.587 4.910 4.320 0.006 0.000 0.295 183 A C -1.120 176.501 177.584 0.061 0.000 1.040 183 A CA -0.312 51.726 52.037 0.002 0.000 0.707 183 A CB 0.993 19.842 19.000 -0.252 0.000 1.235 183 A HN 0.834 nan 8.150 nan 0.000 0.418 184 D N 4.207 124.583 120.400 -0.040 0.000 2.280 184 D HA 0.296 4.940 4.640 0.006 0.000 0.243 184 D C -1.344 174.933 176.300 -0.038 0.000 1.129 184 D CA -1.673 52.302 54.000 -0.041 0.000 0.848 184 D CB 1.708 42.484 40.800 -0.040 0.000 1.107 184 D HN 0.242 nan 8.370 nan 0.000 0.471 185 P HA -0.129 nan 4.420 nan 0.000 0.219 185 P C 0.517 177.794 177.300 -0.037 0.000 1.146 185 P CA 0.972 64.048 63.100 -0.041 0.000 0.808 185 P CB 0.381 32.056 31.700 -0.042 0.000 0.779 186 K N -1.079 119.301 120.400 -0.034 0.000 2.458 186 K HA 0.215 4.538 4.320 0.006 0.000 0.194 186 K C 1.223 177.805 176.600 -0.029 0.000 1.024 186 K CA 0.090 56.359 56.287 -0.030 0.000 1.108 186 K CB 0.140 32.624 32.500 -0.026 0.000 0.846 186 K HN 0.264 nan 8.250 nan 0.000 0.518 187 I N -0.590 119.961 120.570 -0.032 0.000 4.565 187 I HA 0.311 4.484 4.170 0.006 0.000 0.195 187 I C -0.736 175.361 176.117 -0.034 0.000 0.882 187 I CA -1.327 59.955 61.300 -0.029 0.000 1.698 187 I CB 0.866 38.850 38.000 -0.026 0.000 1.208 187 I HN -0.084 nan 8.210 nan 0.000 0.380 188 R N 0.342 120.824 120.500 -0.031 0.000 1.229 188 R HA 0.257 4.601 4.340 0.006 0.000 0.432 188 R C -1.337 174.961 176.300 -0.004 0.000 1.340 188 R CA 0.340 56.431 56.100 -0.014 0.000 0.868 188 R CB -1.120 29.178 30.300 -0.003 0.000 2.836 188 R HN 0.952 nan 8.270 nan 0.000 0.534 189 A N 1.406 124.235 122.820 0.015 0.000 2.489 189 A HA 0.602 4.926 4.320 0.006 0.000 0.293 189 A C -0.783 176.866 177.584 0.108 0.000 1.004 189 A CA -0.229 51.846 52.037 0.064 0.000 0.626 189 A CB 0.984 20.001 19.000 0.029 0.000 1.345 189 A HN 0.995 nan 8.150 nan 0.000 0.447 190 S N -0.097 115.716 115.700 0.189 0.000 2.617 190 S HA 0.866 5.339 4.470 0.006 0.000 0.269 190 S C -0.341 174.423 174.600 0.273 0.000 1.292 190 S CA -0.098 58.232 58.200 0.215 0.000 1.010 190 S CB 1.204 64.565 63.200 0.269 0.000 0.944 190 S HN 1.804 nan 8.310 nan 0.000 0.536 191 F N 0.122 120.096 119.950 0.041 0.000 3.129 191 F HA 0.562 5.093 4.527 0.005 0.000 0.326 191 F C -0.499 175.329 175.800 0.046 0.000 1.202 191 F CA -1.657 56.353 58.000 0.017 0.000 0.929 191 F CB 0.739 39.734 39.000 -0.009 0.000 1.473 191 F HN 0.643 nan 8.300 nan 0.000 0.512 192 R N 1.238 121.234 120.500 -0.840 0.000 2.486 192 R HA 0.368 4.712 4.340 0.006 0.000 0.304 192 R C 0.786 177.038 176.300 -0.080 0.000 0.913 192 R CA 1.757 57.528 56.100 -0.549 0.000 1.124 192 R CB -0.590 29.202 30.300 -0.848 0.000 0.891 192 R HN 1.165 nan 8.270 nan 0.000 0.410 193 G N 3.183 112.048 108.800 0.108 0.000 2.258 193 G HA2 -0.259 3.704 3.960 0.006 0.000 0.233 193 G HA3 -0.259 3.704 3.960 0.006 0.000 0.233 193 G C 0.533 175.566 174.900 0.222 0.000 1.006 193 G CA 0.277 45.533 45.100 0.262 0.000 0.620 193 G HN 0.644 nan 8.290 nan 0.000 0.511 194 D N 1.261 121.770 120.400 0.182 0.000 2.305 194 D HA 0.147 4.790 4.640 0.006 0.000 0.206 194 D C 1.762 178.171 176.300 0.182 0.000 0.974 194 D CA 0.960 55.076 54.000 0.194 0.000 0.871 194 D CB 0.010 40.919 40.800 0.181 0.000 0.947 194 D HN 0.607 nan 8.370 nan 0.000 0.516 195 S N -0.530 115.265 115.700 0.159 0.000 2.559 195 S HA 0.316 4.790 4.470 0.006 0.000 0.282 195 S C 1.599 176.271 174.600 0.120 0.000 1.336 195 S CA 0.202 58.498 58.200 0.160 0.000 1.037 195 S CB 1.252 64.604 63.200 0.253 0.000 0.853 195 S HN 0.403 nan 8.310 nan 0.000 0.523 196 G N 1.193 110.067 108.800 0.122 0.000 2.420 196 G HA2 -0.157 3.807 3.960 0.006 0.000 0.221 196 G HA3 -0.157 3.807 3.960 0.006 0.000 0.221 196 G C 0.564 175.662 174.900 0.329 0.000 1.117 196 G CA 0.153 45.331 45.100 0.130 0.000 0.657 196 G HN 1.411 nan 8.290 nan 0.000 0.512 197 G N 2.073 111.063 108.800 0.316 0.000 2.732 197 G HA2 0.474 4.438 3.960 0.006 0.000 0.244 197 G HA3 0.474 4.438 3.960 0.006 0.000 0.244 197 G C -1.767 173.289 174.900 0.260 0.000 1.226 197 G CA 0.380 45.693 45.100 0.355 0.000 0.860 197 G HN 0.585 nan 8.290 nan 0.000 0.583 198 P HA 0.324 nan 4.420 nan 0.000 0.287 198 P C -1.067 176.142 177.300 -0.151 0.000 1.279 198 P CA -0.787 62.045 63.100 -0.447 0.000 0.867 198 P CB 2.085 33.054 31.700 -1.218 0.000 1.127 199 L N 3.246 124.383 121.223 -0.143 0.000 2.297 199 L HA 0.272 4.616 4.340 0.006 0.000 0.277 199 L C -0.834 175.937 176.870 -0.164 0.000 1.040 199 L CA -0.639 54.109 54.840 -0.153 0.000 0.867 199 L CB 0.370 42.269 42.059 -0.267 0.000 1.244 199 L HN 0.011 nan 8.230 nan 0.000 0.433 200 V N 4.338 124.189 119.914 -0.106 0.000 2.427 200 V HA 0.261 4.385 4.120 0.006 0.000 0.268 200 V C -0.073 176.030 176.094 0.015 0.000 1.046 200 V CA -0.244 62.016 62.300 -0.066 0.000 0.970 200 V CB 0.474 32.295 31.823 -0.003 0.000 1.001 200 V HN 0.848 nan 8.190 nan 0.000 0.476 201 c N 5.186 123.773 118.600 -0.022 0.000 2.364 201 c HA 0.514 5.088 4.570 0.006 0.000 0.324 201 c C 0.569 174.668 174.090 0.015 0.000 1.234 201 c CA -1.440 54.885 56.329 -0.006 0.000 1.417 201 c CB 0.693 43.170 42.510 -0.054 0.000 2.101 201 c HN 1.011 nan 8.230 nan 0.000 0.466 202 K N 1.346 121.777 120.400 0.051 0.000 3.096 202 K HA -0.250 4.073 4.320 0.006 0.000 0.266 202 K C 0.882 177.498 176.600 0.027 0.000 1.043 202 K CA 1.007 57.318 56.287 0.040 0.000 0.758 202 K CB -1.587 30.925 32.500 0.019 0.000 1.260 202 K HN 1.298 nan 8.250 nan 0.000 0.481 203 K N -3.095 117.325 120.400 0.033 0.000 3.472 203 K HA -0.246 4.078 4.320 0.006 0.000 0.315 203 K C 0.179 176.760 176.600 -0.031 0.000 1.320 203 K CA 2.023 58.316 56.287 0.010 0.000 0.962 203 K CB -2.779 29.732 32.500 0.018 0.000 1.251 203 K HN 0.959 nan 8.250 nan 0.000 0.443 210 A N 0.571 123.358 122.820 -0.055 0.000 2.067 210 A HA 0.562 4.886 4.320 0.006 0.000 0.217 210 A C 1.264 178.878 177.584 0.050 0.000 1.156 210 A CA 1.603 53.643 52.037 0.004 0.000 0.683 210 A CB 0.055 19.043 19.000 -0.020 0.000 0.808 210 A HN 2.068 nan 8.150 nan 0.000 0.455 211 G N -1.666 107.153 108.800 0.032 0.000 2.708 211 G HA2 0.568 4.532 3.960 0.006 0.000 0.289 211 G HA3 0.568 4.532 3.960 0.006 0.000 0.289 211 G C -1.315 173.697 174.900 0.185 0.000 1.416 211 G CA -0.616 44.565 45.100 0.136 0.000 0.829 211 G HN 0.102 nan 8.290 nan 0.000 0.480 212 I N 0.452 121.208 120.570 0.310 0.000 2.498 212 I HA 0.263 4.437 4.170 0.006 0.000 0.290 212 I C -0.114 176.224 176.117 0.368 0.000 1.032 212 I CA -1.073 60.431 61.300 0.340 0.000 1.073 212 I CB 2.431 40.618 38.000 0.313 0.000 1.251 212 I HN 0.141 nan 8.210 nan 0.000 0.426 213 V N 5.084 125.210 119.914 0.353 0.000 2.458 213 V HA -0.037 4.087 4.120 0.006 0.000 0.287 213 V C 0.861 177.009 176.094 0.090 0.000 1.009 213 V CA 0.770 63.181 62.300 0.185 0.000 1.091 213 V CB 0.630 32.578 31.823 0.208 0.000 0.960 213 V HN 0.969 nan 8.190 nan 0.000 0.476 214 S N 4.115 119.774 115.700 -0.068 0.000 2.942 214 S HA 0.350 4.824 4.470 0.006 0.000 0.220 214 S C -0.067 174.635 174.600 0.171 0.000 0.945 214 S CA 0.451 58.745 58.200 0.155 0.000 0.851 214 S CB 0.420 63.757 63.200 0.229 0.000 0.820 214 S HN 0.850 nan 8.310 nan 0.000 0.624 215 Y N -1.716 118.497 120.300 -0.144 0.000 2.725 215 Y HA 0.765 5.318 4.550 0.006 0.000 0.333 215 Y C -0.298 175.528 175.900 -0.124 0.000 1.242 215 Y CA -0.604 57.416 58.100 -0.133 0.000 1.059 215 Y CB 0.623 38.997 38.460 -0.143 0.000 1.306 215 Y HN 0.431 nan 8.280 nan 0.000 0.454 216 G N -0.025 108.798 108.800 0.039 0.000 2.427 216 G HA2 0.376 4.340 3.960 0.006 0.000 0.306 216 G HA3 0.376 4.340 3.960 0.006 0.000 0.306 216 G C -2.085 172.862 174.900 0.079 0.000 1.280 216 G CA -1.273 43.815 45.100 -0.020 0.000 0.837 216 G HN 0.719 nan 8.290 nan 0.000 0.482 217 Q N 0.368 120.193 119.800 0.043 0.000 2.327 217 Q HA 0.122 4.465 4.340 0.006 0.000 0.254 217 Q C 0.988 177.046 176.000 0.097 0.000 0.952 217 Q CA -0.695 55.136 55.803 0.046 0.000 0.884 217 Q CB 1.211 29.957 28.738 0.013 0.000 1.224 217 Q HN 0.572 nan 8.270 nan 0.000 0.422 218 N N 2.173 120.931 118.700 0.097 0.000 2.242 218 N HA -0.207 4.536 4.740 0.006 0.000 0.191 218 N C 0.712 176.339 175.510 0.196 0.000 1.005 218 N CA 1.647 54.791 53.050 0.156 0.000 0.877 218 N CB 0.089 38.625 38.487 0.082 0.000 0.983 218 N HN 0.638 nan 8.380 nan 0.000 0.439 219 D N -1.621 118.807 120.400 0.046 0.000 2.328 219 D HA 0.090 4.733 4.640 0.006 0.000 0.221 219 D C 1.138 177.239 176.300 -0.331 0.000 1.072 219 D CA 0.734 54.693 54.000 -0.068 0.000 0.850 219 D CB -0.602 40.164 40.800 -0.057 0.000 0.922 219 D HN 0.217 nan 8.370 nan 0.000 0.516 220 G N 0.702 109.222 108.800 -0.467 0.000 2.153 220 G HA2 -0.319 3.645 3.960 0.006 0.000 0.252 220 G HA3 -0.319 3.645 3.960 0.006 0.000 0.252 220 G C 0.487 175.159 174.900 -0.380 0.000 0.994 220 G CA 0.708 45.303 45.100 -0.842 0.000 0.698 220 G HN 0.751 nan 8.290 nan 0.000 0.521 225 P HA 0.548 nan 4.420 nan 0.000 0.277 225 P C -0.873 176.393 177.300 -0.055 0.000 1.271 225 P CA -0.576 62.497 63.100 -0.045 0.000 0.795 225 P CB 0.936 32.587 31.700 -0.081 0.000 1.101 226 R N -0.723 119.774 120.500 -0.006 0.000 2.912 226 R HA 0.748 5.091 4.340 0.006 0.000 0.262 226 R C -0.704 175.488 176.300 -0.180 0.000 1.057 226 R CA -1.029 54.987 56.100 -0.139 0.000 0.981 226 R CB 1.977 32.173 30.300 -0.173 0.000 1.201 226 R HN 0.510 nan 8.270 nan 0.000 0.484 227 A N 1.467 123.968 122.820 -0.532 0.000 2.305 227 A HA 0.726 5.049 4.320 0.006 0.000 0.322 227 A C -1.199 176.054 177.584 -0.551 0.000 1.187 227 A CA -0.366 51.436 52.037 -0.393 0.000 0.825 227 A CB 0.302 18.852 19.000 -0.750 0.000 1.164 227 A HN 0.473 nan 8.150 nan 0.000 0.498 228 F N 0.581 120.554 119.950 0.039 0.000 2.529 228 F HA 0.386 4.917 4.527 0.006 0.000 0.320 228 F C 0.773 176.647 175.800 0.124 0.000 1.118 228 F CA -0.446 57.603 58.000 0.081 0.000 0.915 228 F CB 2.005 41.047 39.000 0.069 0.000 1.161 228 F HN 0.482 nan 8.300 nan 0.000 0.445 229 T N 2.324 117.050 114.554 0.287 0.000 2.905 229 T HA -0.046 4.308 4.350 0.006 0.000 0.299 229 T C 0.241 175.112 174.700 0.285 0.000 1.024 229 T CA -0.065 62.192 62.100 0.261 0.000 1.151 229 T CB 0.157 69.141 68.868 0.194 0.000 0.987 229 T HN 0.453 nan 8.240 nan 0.000 0.535 230 K N 4.065 124.637 120.400 0.286 0.000 2.171 230 K HA 0.202 4.526 4.320 0.006 0.000 0.274 230 K C 1.161 177.943 176.600 0.303 0.000 1.110 230 K CA -0.395 56.029 56.287 0.229 0.000 0.952 230 K CB -0.037 32.540 32.500 0.128 0.000 1.309 230 K HN 0.406 nan 8.250 nan 0.000 0.414 231 V N 2.570 122.653 119.914 0.281 0.000 2.278 231 V HA -0.374 3.750 4.120 0.006 0.000 0.251 231 V C 2.302 178.560 176.094 0.273 0.000 1.062 231 V CA 2.407 64.898 62.300 0.319 0.000 1.038 231 V CB -0.743 31.224 31.823 0.240 0.000 0.646 231 V HN 0.950 nan 8.190 nan 0.000 0.447 232 S N -0.163 115.629 115.700 0.153 0.000 2.392 232 S HA -0.319 4.155 4.470 0.006 0.000 0.232 232 S C 1.811 176.435 174.600 0.041 0.000 1.041 232 S CA 2.217 60.471 58.200 0.090 0.000 1.026 232 S CB -1.170 62.058 63.200 0.047 0.000 0.845 232 S HN 0.619 nan 8.310 nan 0.000 0.465 233 T N 0.876 115.403 114.554 -0.044 0.000 2.977 233 T HA 0.066 4.420 4.350 0.006 0.000 0.271 233 T C 0.499 174.910 174.700 -0.482 0.000 1.105 233 T CA 1.160 63.060 62.100 -0.334 0.000 1.116 233 T CB -0.454 68.050 68.868 -0.606 0.000 0.878 233 T HN 0.616 nan 8.240 nan 0.000 0.509 234 F N -0.521 119.500 119.950 0.118 0.000 2.724 234 F HA 0.384 4.915 4.527 0.007 0.000 0.310 234 F C 1.242 177.185 175.800 0.238 0.000 1.107 234 F CA -0.548 57.580 58.000 0.213 0.000 1.218 234 F CB -0.060 39.093 39.000 0.255 0.000 1.042 234 F HN -0.058 nan 8.300 nan 0.000 0.540 235 L N 0.108 121.492 121.223 0.268 0.000 2.051 235 L HA -0.267 4.077 4.340 0.006 0.000 0.214 235 L C 2.335 179.295 176.870 0.149 0.000 1.076 235 L CA 1.789 56.736 54.840 0.180 0.000 0.758 235 L CB -1.352 40.771 42.059 0.107 0.000 0.890 235 L HN 0.100 nan 8.230 nan 0.000 0.433 236 S N -2.186 113.608 115.700 0.157 0.000 2.371 236 S HA -0.223 4.251 4.470 0.006 0.000 0.224 236 S C 1.617 176.298 174.600 0.134 0.000 1.029 236 S CA 1.054 59.324 58.200 0.117 0.000 0.978 236 S CB -0.614 62.650 63.200 0.107 0.000 0.833 236 S HN 0.621 nan 8.310 nan 0.000 0.466 237 W N 2.429 123.784 121.300 0.092 0.000 2.342 237 W HA -0.054 4.609 4.660 0.006 0.000 0.297 237 W C 1.586 178.114 176.519 0.015 0.000 1.213 237 W CA 0.912 58.303 57.345 0.076 0.000 1.251 237 W CB -0.397 29.181 29.460 0.197 0.000 1.136 237 W HN 0.192 nan 8.180 nan 0.000 0.526 238 I N 1.100 121.670 120.570 0.000 0.000 2.133 238 I HA -0.298 3.876 4.170 0.006 0.000 0.238 238 I C 2.794 178.695 176.117 -0.360 0.000 1.074 238 I CA 2.228 63.371 61.300 -0.261 0.000 1.342 238 I CB -1.252 36.751 38.000 0.004 0.000 1.053 238 I HN 0.021 nan 8.210 nan 0.000 0.404 239 K N 1.300 121.588 120.400 -0.187 0.000 2.032 239 K HA -0.245 4.079 4.320 0.006 0.000 0.209 239 K C 2.405 178.871 176.600 -0.224 0.000 1.048 239 K CA 2.393 58.574 56.287 -0.178 0.000 0.927 239 K CB -1.596 30.854 32.500 -0.083 0.000 0.712 239 K HN 0.448 nan 8.250 nan 0.000 0.441 240 K N 0.508 120.778 120.400 -0.216 0.000 2.032 240 K HA -0.123 4.201 4.320 0.006 0.000 0.209 240 K C 2.602 179.018 176.600 -0.308 0.000 1.048 240 K CA 2.320 58.482 56.287 -0.209 0.000 0.927 240 K CB -1.617 30.788 32.500 -0.157 0.000 0.712 240 K HN 0.597 nan 8.250 nan 0.000 0.441 241 T N 0.925 115.163 114.554 -0.526 0.000 2.833 241 T HA -0.051 4.303 4.350 0.006 0.000 0.269 241 T C 2.056 176.461 174.700 -0.491 0.000 1.054 241 T CA 1.600 63.348 62.100 -0.587 0.000 1.135 241 T CB -0.211 68.043 68.868 -1.024 0.000 0.869 241 T HN 0.447 nan 8.240 nan 0.000 0.466 242 M N 0.941 120.182 119.600 -0.597 0.000 2.506 242 M HA 0.121 4.605 4.480 0.006 0.000 0.260 242 M C 1.303 177.477 176.300 -0.209 0.000 1.104 242 M CA 0.234 55.166 55.300 -0.614 0.000 1.112 242 M CB -0.354 31.805 32.600 -0.735 0.000 1.401 242 M HN 0.115 nan 8.290 nan 0.000 0.473 243 K N 2.693 122.986 120.400 -0.178 0.000 2.453 243 K HA 0.342 4.666 4.320 0.006 0.000 0.280 243 K C 0.285 176.862 176.600 -0.039 0.000 1.045 243 K CA 0.633 56.867 56.287 -0.089 0.000 1.059 243 K CB -1.054 31.393 32.500 -0.087 0.000 0.901 243 K HN 0.432 nan 8.250 nan 0.000 0.475 244 K N 0.000 120.396 120.400 -0.007 0.000 2.780 244 K HA 0.000 4.324 4.320 0.006 0.000 0.191 244 K CA 0.000 56.294 56.287 0.012 0.000 0.838 244 K CB 0.000 32.509 32.500 0.016 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543