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 3fv7_1_A DATA FIRST_RESID 32 DATA SEQUENCE HISSQQHEKA IKSYFDEAQT QGVIIIKEGK NLSTYGNALA RANKEYVPAS DATA SEQUENCE TFXMLNALIG LENHKATTNE IFKWDGKKRT YPMWEKDMTL GEAMALSAVP DATA SEQUENCE VYQELARRTG LELMQKEVKR VNFGNTNIGT QVDNFWLVGP LKITPVQEVN DATA SEQUENCE FADDLAHNRL PFKLETQEEV KKMLLIKEVN GSKIYAKSGW GMGVTPQVGW DATA SEQUENCE LTGWVEQANG KKIPFSLNLE MKEGMSGSIR NEITYKSLEN LGII 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 32 H HA 0.000 nan 4.556 nan 0.000 0.296 32 H C 0.000 175.324 175.328 -0.006 0.000 0.993 32 H CA 0.000 56.058 56.048 0.016 0.000 1.023 32 H CB 0.000 29.787 29.762 0.041 0.000 1.292 33 I N 2.279 122.681 120.570 -0.280 0.000 2.648 33 I HA 0.145 4.315 4.170 0.000 0.000 0.284 33 I C 0.618 176.636 176.117 -0.164 0.000 1.153 33 I CA 0.214 61.317 61.300 -0.328 0.000 1.426 33 I CB 0.752 38.397 38.000 -0.591 0.000 1.381 33 I HN 0.514 nan 8.210 nan 0.000 0.571 34 S N 3.569 119.172 115.700 -0.162 0.000 2.603 34 S HA 0.073 4.543 4.470 0.000 0.000 0.268 34 S C 1.119 175.708 174.600 -0.019 0.000 1.317 34 S CA -0.409 57.760 58.200 -0.052 0.000 1.012 34 S CB 1.677 64.851 63.200 -0.043 0.000 0.926 34 S HN 0.689 nan 8.310 nan 0.000 0.539 35 S N 0.354 116.112 115.700 0.097 0.000 2.368 35 S HA -0.211 4.259 4.470 0.000 0.000 0.225 35 S C 1.935 176.614 174.600 0.131 0.000 1.030 35 S CA 1.705 60.019 58.200 0.190 0.000 0.999 35 S CB -0.778 62.512 63.200 0.151 0.000 0.844 35 S HN 0.841 nan 8.310 nan 0.000 0.459 36 Q N 0.397 120.229 119.800 0.053 0.000 2.077 36 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 36 Q C 2.324 178.324 176.000 -0.001 0.000 0.989 36 Q CA 2.067 57.887 55.803 0.027 0.000 0.853 36 Q CB -0.346 28.393 28.738 0.002 0.000 0.907 36 Q HN 0.734 nan 8.270 nan 0.000 0.418 37 Q N -0.923 118.838 119.800 -0.065 0.000 2.084 37 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 37 Q C 1.716 177.649 176.000 -0.111 0.000 0.978 37 Q CA 1.900 57.629 55.803 -0.124 0.000 0.844 37 Q CB -0.075 28.536 28.738 -0.212 0.000 0.898 37 Q HN 0.631 nan 8.270 nan 0.000 0.426 38 H N -0.171 118.885 119.070 -0.023 0.000 2.321 38 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 38 H C 2.006 177.304 175.328 -0.051 0.000 1.087 38 H CA 1.655 57.668 56.048 -0.059 0.000 1.319 38 H CB 0.188 29.925 29.762 -0.042 0.000 1.379 38 H HN 0.379 nan 8.280 nan 0.000 0.501 39 E N 0.622 120.946 120.200 0.206 0.000 2.085 39 E HA -0.209 4.141 4.350 0.000 0.000 0.194 39 E C 2.132 178.765 176.600 0.055 0.000 0.994 39 E CA 1.036 57.561 56.400 0.207 0.000 0.801 39 E CB 0.021 29.830 29.700 0.182 0.000 0.743 39 E HN 0.364 nan 8.360 nan 0.000 0.453 40 K N 0.862 121.263 120.400 0.001 0.000 2.057 40 K HA -0.138 4.182 4.320 0.000 0.000 0.207 40 K C 2.160 178.681 176.600 -0.132 0.000 1.049 40 K CA 1.180 57.438 56.287 -0.049 0.000 0.931 40 K CB -0.105 32.367 32.500 -0.047 0.000 0.714 40 K HN 0.093 nan 8.250 nan 0.000 0.440 41 A N 1.372 124.082 122.820 -0.184 0.000 1.858 41 A HA -0.135 4.185 4.320 0.000 0.000 0.216 41 A C 2.107 179.174 177.584 -0.862 0.000 1.190 41 A CA 1.651 53.453 52.037 -0.393 0.000 0.617 41 A CB -0.620 18.228 19.000 -0.252 0.000 0.827 41 A HN 0.361 nan 8.150 nan 0.000 0.443 42 I N -0.463 119.778 120.570 -0.549 0.000 2.315 42 I HA -0.239 3.931 4.170 0.000 0.000 0.248 42 I C 2.497 178.568 176.117 -0.077 0.000 1.117 42 I CA 1.743 62.788 61.300 -0.425 0.000 1.404 42 I CB -0.249 37.725 38.000 -0.045 0.000 1.071 42 I HN 0.414 nan 8.210 nan 0.000 0.419 43 K N 1.343 121.720 120.400 -0.038 0.000 2.057 43 K HA -0.217 4.103 4.320 0.000 0.000 0.207 43 K C 2.316 178.956 176.600 0.067 0.000 1.049 43 K CA 1.971 58.287 56.287 0.049 0.000 0.931 43 K CB -0.123 32.373 32.500 -0.006 0.000 0.714 43 K HN 0.362 nan 8.250 nan 0.000 0.440 44 S N -0.361 115.291 115.700 -0.080 0.000 2.419 44 S HA -0.171 4.299 4.470 0.000 0.000 0.233 44 S C 1.898 176.553 174.600 0.092 0.000 1.016 44 S CA 0.761 58.945 58.200 -0.026 0.000 0.974 44 S CB -0.760 62.394 63.200 -0.076 0.000 0.786 44 S HN 0.513 nan 8.310 nan 0.000 0.492 45 Y N 0.131 120.470 120.300 0.065 0.000 2.224 45 Y HA -0.053 4.497 4.550 0.000 0.000 0.289 45 Y C 2.085 177.919 175.900 -0.109 0.000 1.146 45 Y CA 0.896 58.960 58.100 -0.061 0.000 1.182 45 Y CB -0.397 37.973 38.460 -0.150 0.000 0.983 45 Y HN 0.266 nan 8.280 nan 0.000 0.524 46 F N 0.180 120.188 119.950 0.098 0.000 2.234 46 F HA -0.164 4.363 4.527 0.000 0.000 0.296 46 F C 1.986 177.790 175.800 0.007 0.000 1.089 46 F CA 0.972 58.988 58.000 0.027 0.000 1.343 46 F CB -0.470 38.532 39.000 0.002 0.000 1.040 46 F HN 0.014 nan 8.300 nan 0.000 0.498 47 D N 0.465 120.984 120.400 0.198 0.000 2.097 47 D HA -0.169 4.471 4.640 0.000 0.000 0.195 47 D C 2.039 178.379 176.300 0.067 0.000 0.989 47 D CA 1.369 55.429 54.000 0.101 0.000 0.827 47 D CB -0.442 40.398 40.800 0.066 0.000 0.966 47 D HN 0.369 nan 8.370 nan 0.000 0.456 48 E N 0.512 120.753 120.200 0.068 0.000 2.118 48 E HA -0.120 4.230 4.350 0.000 0.000 0.195 48 E C 1.830 178.436 176.600 0.010 0.000 0.992 48 E CA 1.026 57.449 56.400 0.039 0.000 0.804 48 E CB -0.050 29.680 29.700 0.050 0.000 0.741 48 E HN 0.178 nan 8.360 nan 0.000 0.458 49 A N 0.495 123.313 122.820 -0.003 0.000 2.235 49 A HA -0.100 4.220 4.320 0.000 0.000 0.208 49 A C 0.414 177.989 177.584 -0.015 0.000 1.172 49 A CA 0.220 52.234 52.037 -0.038 0.000 0.786 49 A CB -0.197 18.747 19.000 -0.094 0.000 0.804 49 A HN 0.238 nan 8.150 nan 0.000 0.479 50 Q N -0.570 119.237 119.800 0.012 0.000 2.451 50 Q HA -0.177 4.163 4.340 0.000 0.000 0.305 50 Q C 0.138 176.145 176.000 0.013 0.000 1.345 50 Q CA 0.989 56.800 55.803 0.015 0.000 0.854 50 Q CB -2.337 26.403 28.738 0.004 0.000 1.162 50 Q HN 0.628 nan 8.270 nan 0.000 0.440 51 T N -1.293 113.282 114.554 0.035 0.000 2.716 51 T HA 0.531 4.881 4.350 0.000 0.000 0.286 51 T C -1.529 173.210 174.700 0.065 0.000 1.052 51 T CA -0.653 61.464 62.100 0.028 0.000 1.024 51 T CB 1.737 70.603 68.868 -0.003 0.000 1.349 51 T HN 0.140 nan 8.240 nan 0.000 0.525 52 Q N 0.135 119.954 119.800 0.031 0.000 2.331 52 Q HA 0.737 5.077 4.340 0.000 0.000 0.267 52 Q C -0.133 175.852 176.000 -0.026 0.000 1.006 52 Q CA -0.519 55.282 55.803 -0.004 0.000 0.818 52 Q CB 1.925 30.644 28.738 -0.032 0.000 1.276 52 Q HN 0.980 nan 8.270 nan 0.000 0.450 53 G N -0.138 108.578 108.800 -0.139 0.000 2.608 53 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 53 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 53 G C -1.850 172.551 174.900 -0.831 0.000 1.425 53 G CA -0.582 44.368 45.100 -0.250 0.000 0.787 53 G HN 0.490 nan 8.290 nan 0.000 0.484 54 V N -0.087 119.534 119.914 -0.490 0.000 3.114 54 V HA 0.853 4.973 4.120 0.000 0.000 0.308 54 V C -1.427 174.669 176.094 0.005 0.000 1.168 54 V CA -0.975 61.091 62.300 -0.389 0.000 1.015 54 V CB 2.030 33.744 31.823 -0.181 0.000 1.050 54 V HN 0.964 nan 8.190 nan 0.000 0.433 55 I N 5.626 126.280 120.570 0.140 0.000 2.500 55 I HA 0.512 4.682 4.170 0.000 0.000 0.286 55 I C -1.365 174.926 176.117 0.290 0.000 1.063 55 I CA -0.636 60.849 61.300 0.309 0.000 1.062 55 I CB 1.388 39.637 38.000 0.415 0.000 1.223 55 I HN 0.493 nan 8.210 nan 0.000 0.435 56 I N 8.025 128.761 120.570 0.277 0.000 2.353 56 I HA 0.398 4.568 4.170 0.000 0.000 0.293 56 I C -0.061 176.243 176.117 0.311 0.000 0.992 56 I CA -0.547 60.898 61.300 0.242 0.000 1.268 56 I CB 1.163 39.281 38.000 0.197 0.000 1.387 56 I HN 0.367 nan 8.210 nan 0.000 0.478 57 I N 5.461 126.208 120.570 0.294 0.000 2.441 57 I HA 0.403 4.573 4.170 0.000 0.000 0.295 57 I C 0.035 176.287 176.117 0.227 0.000 0.994 57 I CA -0.788 60.698 61.300 0.310 0.000 1.144 57 I CB 1.897 40.095 38.000 0.330 0.000 1.314 57 I HN 0.551 nan 8.210 nan 0.000 0.445 58 K N 5.046 125.577 120.400 0.220 0.000 2.376 58 K HA 0.500 4.820 4.320 0.000 0.000 0.257 58 K C -0.946 175.743 176.600 0.149 0.000 0.939 58 K CA -0.414 55.967 56.287 0.157 0.000 0.809 58 K CB 1.571 34.154 32.500 0.138 0.000 1.121 58 K HN 0.574 nan 8.250 nan 0.000 0.425 59 E N 2.951 123.217 120.200 0.110 0.000 2.182 59 E HA 0.288 4.638 4.350 0.000 0.000 0.258 59 E C 0.151 176.783 176.600 0.055 0.000 0.879 59 E CA -0.324 56.133 56.400 0.094 0.000 0.754 59 E CB 1.619 31.375 29.700 0.093 0.000 1.162 59 E HN 0.947 nan 8.360 nan 0.000 0.419 60 G N 3.882 112.703 108.800 0.034 0.000 2.574 60 G HA2 -0.414 3.546 3.960 0.000 0.000 0.301 60 G HA3 -0.414 3.546 3.960 0.000 0.000 0.301 60 G C 0.687 175.574 174.900 -0.023 0.000 1.166 60 G CA 0.565 45.656 45.100 -0.015 0.000 0.971 60 G HN 0.530 nan 8.290 nan 0.000 0.542 61 K N 1.126 121.518 120.400 -0.015 0.000 2.358 61 K HA 0.165 4.485 4.320 0.000 0.000 0.197 61 K C 0.751 177.357 176.600 0.010 0.000 1.025 61 K CA -0.004 56.276 56.287 -0.011 0.000 1.104 61 K CB 0.214 32.702 32.500 -0.019 0.000 0.855 61 K HN 0.393 nan 8.250 nan 0.000 0.531 62 N N 1.423 120.136 118.700 0.023 0.000 2.434 62 N HA 0.186 4.926 4.740 0.000 0.000 0.272 62 N C -0.973 174.564 175.510 0.046 0.000 1.040 62 N CA -0.220 52.848 53.050 0.029 0.000 0.956 62 N CB 0.693 39.198 38.487 0.030 0.000 1.108 62 N HN -0.039 nan 8.380 nan 0.000 0.481 63 L N 2.078 123.323 121.223 0.036 0.000 2.312 63 L HA 0.338 4.678 4.340 0.000 0.000 0.281 63 L C -0.049 176.829 176.870 0.014 0.000 1.070 63 L CA -0.386 54.481 54.840 0.045 0.000 0.805 63 L CB 1.651 43.734 42.059 0.040 0.000 1.174 63 L HN 0.448 nan 8.230 nan 0.000 0.434 64 S N 0.666 116.377 115.700 0.018 0.000 2.605 64 S HA 0.426 4.896 4.470 0.000 0.000 0.308 64 S C -0.472 174.016 174.600 -0.187 0.000 1.113 64 S CA -0.639 57.494 58.200 -0.113 0.000 1.049 64 S CB 1.791 64.977 63.200 -0.024 0.000 1.001 64 S HN 0.531 nan 8.310 nan 0.000 0.480 65 T N 3.947 118.305 114.554 -0.326 0.000 2.749 65 T HA 0.561 4.911 4.350 0.000 0.000 0.287 65 T C -1.025 173.422 174.700 -0.421 0.000 0.970 65 T CA -0.119 61.839 62.100 -0.237 0.000 0.980 65 T CB 0.126 68.912 68.868 -0.136 0.000 0.924 65 T HN 0.436 nan 8.240 nan 0.000 0.456 66 Y N 0.896 121.201 120.300 0.007 0.000 2.633 66 Y HA 0.797 5.348 4.550 0.000 0.000 0.339 66 Y C 0.885 176.709 175.900 -0.126 0.000 1.045 66 Y CA -0.358 57.735 58.100 -0.013 0.000 1.098 66 Y CB 2.187 40.681 38.460 0.057 0.000 1.296 66 Y HN 1.010 nan 8.280 nan 0.000 0.494 67 G N 1.091 109.893 108.800 0.003 0.000 2.316 67 G HA2 -0.080 3.880 3.960 0.000 0.000 0.349 67 G HA3 -0.080 3.880 3.960 0.000 0.000 0.349 67 G C -0.854 173.845 174.900 -0.336 0.000 1.274 67 G CA -0.337 44.478 45.100 -0.474 0.000 1.018 67 G HN 0.946 nan 8.290 nan 0.000 0.486 68 N N -0.305 118.108 118.700 -0.478 0.000 2.204 68 N HA 0.558 5.298 4.740 0.000 0.000 0.219 68 N C 0.405 175.806 175.510 -0.181 0.000 1.151 68 N CA 1.014 53.942 53.050 -0.204 0.000 0.867 68 N CB 1.230 39.675 38.487 -0.071 0.000 1.043 68 N HN 1.809 nan 8.380 nan 0.000 0.516 69 A N 0.559 123.235 122.820 -0.240 0.000 3.422 69 A HA 0.352 4.672 4.320 0.000 0.000 0.271 69 A C 0.763 178.262 177.584 -0.140 0.000 1.104 69 A CA -0.520 51.426 52.037 -0.152 0.000 0.899 69 A CB -0.604 18.317 19.000 -0.132 0.000 1.309 69 A HN 0.126 nan 8.150 nan 0.000 0.580 70 L N -0.004 121.146 121.223 -0.121 0.000 2.129 70 L HA -0.259 4.081 4.340 0.000 0.000 0.212 70 L C 2.786 179.623 176.870 -0.054 0.000 1.087 70 L CA 1.806 56.590 54.840 -0.094 0.000 0.757 70 L CB -0.479 41.530 42.059 -0.084 0.000 0.896 70 L HN 0.684 nan 8.230 nan 0.000 0.434 71 A N 0.116 122.912 122.820 -0.039 0.000 2.121 71 A HA -0.147 4.173 4.320 0.000 0.000 0.218 71 A C 2.293 179.885 177.584 0.014 0.000 1.154 71 A CA 0.936 52.964 52.037 -0.014 0.000 0.679 71 A CB -0.449 18.543 19.000 -0.014 0.000 0.795 71 A HN 0.379 nan 8.150 nan 0.000 0.458 72 R N -0.405 120.107 120.500 0.019 0.000 2.237 72 R HA -0.007 4.333 4.340 0.000 0.000 0.219 72 R C 2.290 178.663 176.300 0.122 0.000 1.080 72 R CA 0.749 56.910 56.100 0.102 0.000 0.995 72 R CB -0.422 29.902 30.300 0.039 0.000 0.875 72 R HN 0.508 nan 8.270 nan 0.000 0.462 73 A N 1.769 124.623 122.820 0.057 0.000 1.927 73 A HA -0.182 4.138 4.320 0.000 0.000 0.220 73 A C 1.492 179.136 177.584 0.101 0.000 1.185 73 A CA 1.538 53.619 52.037 0.074 0.000 0.639 73 A CB -0.196 18.824 19.000 0.033 0.000 0.820 73 A HN 0.282 nan 8.150 nan 0.000 0.451 74 N N -0.479 118.263 118.700 0.071 0.000 2.275 74 N HA 0.129 4.869 4.740 0.000 0.000 0.236 74 N C -0.707 174.822 175.510 0.032 0.000 1.154 74 N CA 0.056 53.140 53.050 0.057 0.000 0.866 74 N CB 0.583 39.087 38.487 0.028 0.000 1.093 74 N HN 0.483 nan 8.380 nan 0.000 0.515 75 K N 1.060 121.484 120.400 0.040 0.000 2.110 75 K HA 0.286 4.606 4.320 0.000 0.000 0.263 75 K C -0.034 176.445 176.600 -0.202 0.000 0.975 75 K CA -0.367 55.850 56.287 -0.117 0.000 0.895 75 K CB 1.731 34.112 32.500 -0.198 0.000 1.060 75 K HN 0.045 nan 8.250 nan 0.000 0.448 76 E N 1.706 121.727 120.200 -0.298 0.000 2.283 76 E HA 0.222 4.572 4.350 0.000 0.000 0.278 76 E C -1.079 175.274 176.600 -0.413 0.000 1.027 76 E CA -0.213 56.078 56.400 -0.181 0.000 0.843 76 E CB 0.741 30.394 29.700 -0.077 0.000 1.062 76 E HN 0.324 nan 8.360 nan 0.000 0.401 77 Y N -0.606 119.821 120.300 0.211 0.000 2.644 77 Y HA 0.265 4.815 4.550 0.000 0.000 0.338 77 Y C -0.155 175.942 175.900 0.330 0.000 1.119 77 Y CA -1.406 56.835 58.100 0.235 0.000 1.060 77 Y CB 0.902 39.481 38.460 0.198 0.000 1.294 77 Y HN 0.291 nan 8.280 nan 0.000 0.472 78 V N 0.438 120.637 119.914 0.474 0.000 2.715 78 V HA 0.211 4.331 4.120 0.000 0.000 0.299 78 V C -2.037 174.382 176.094 0.541 0.000 1.054 78 V CA -1.252 61.281 62.300 0.388 0.000 1.077 78 V CB 1.000 32.992 31.823 0.282 0.000 0.972 78 V HN 0.751 nan 8.190 nan 0.000 0.484 79 P HA 0.079 nan 4.420 nan 0.000 0.229 79 P C 0.901 178.310 177.300 0.181 0.000 1.160 79 P CA 1.471 64.646 63.100 0.126 0.000 0.777 79 P CB 0.165 31.981 31.700 0.194 0.000 0.814 80 A N 0.543 123.584 122.820 0.369 0.000 5.695 80 A HA -0.275 4.045 4.320 0.000 0.000 0.297 80 A C 1.834 179.651 177.584 0.389 0.000 1.947 80 A CA 1.739 54.021 52.037 0.409 0.000 0.717 80 A CB -2.411 16.856 19.000 0.446 0.000 1.252 80 A HN 0.204 nan 8.150 nan 0.000 0.378 81 S N 0.241 116.117 115.700 0.292 0.000 2.493 81 S HA -0.089 4.381 4.470 0.000 0.000 0.243 81 S C 1.896 176.467 174.600 -0.049 0.000 0.991 81 S CA 2.155 60.425 58.200 0.117 0.000 0.957 81 S CB -0.882 62.384 63.200 0.110 0.000 0.756 81 S HN 1.610 nan 8.310 nan 0.000 0.521 82 T N -0.350 114.179 114.554 -0.042 0.000 2.881 82 T HA -0.020 4.330 4.350 0.000 0.000 0.270 82 T C 0.713 175.285 174.700 -0.213 0.000 1.068 82 T CA 0.255 62.264 62.100 -0.152 0.000 1.131 82 T CB -0.578 68.108 68.868 -0.305 0.000 0.871 82 T HN 0.261 nan 8.240 nan 0.000 0.479 86 L N 1.807 122.648 121.223 -0.637 0.000 2.179 86 L HA 0.138 4.478 4.340 0.000 0.000 0.208 86 L C 1.781 178.171 176.870 -0.799 0.000 1.096 86 L CA 1.994 56.424 54.840 -0.683 0.000 0.779 86 L CB -0.735 40.713 42.059 -1.017 0.000 0.922 86 L HN 0.334 nan 8.230 nan 0.000 0.443 87 N N 0.406 118.436 118.700 -1.117 0.000 2.069 87 N HA -0.191 4.549 4.740 0.000 0.000 0.191 87 N C 1.811 177.122 175.510 -0.331 0.000 1.031 87 N CA 1.745 54.363 53.050 -0.720 0.000 0.852 87 N CB -0.153 37.946 38.487 -0.647 0.000 1.018 87 N HN 0.483 nan 8.380 nan 0.000 0.423 88 A N 0.966 123.637 122.820 -0.248 0.000 1.883 88 A HA -0.108 4.212 4.320 0.000 0.000 0.217 88 A C 2.215 179.643 177.584 -0.259 0.000 1.186 88 A CA 1.052 53.011 52.037 -0.130 0.000 0.624 88 A CB -0.816 18.154 19.000 -0.050 0.000 0.822 88 A HN 0.288 nan 8.150 nan 0.000 0.444 89 L N -0.080 120.899 121.223 -0.408 0.000 1.990 89 L HA -0.196 4.144 4.340 0.000 0.000 0.213 89 L C 2.493 178.983 176.870 -0.633 0.000 1.072 89 L CA 1.733 56.157 54.840 -0.693 0.000 0.755 89 L CB -1.018 40.376 42.059 -1.108 0.000 0.889 89 L HN 0.440 nan 8.230 nan 0.000 0.432 90 I N -1.153 119.167 120.570 -0.416 0.000 2.179 90 I HA -0.250 3.920 4.170 0.000 0.000 0.242 90 I C 2.499 178.569 176.117 -0.079 0.000 1.088 90 I CA 1.432 62.666 61.300 -0.111 0.000 1.357 90 I CB -0.945 37.044 38.000 -0.018 0.000 1.051 90 I HN 0.351 nan 8.210 nan 0.000 0.409 91 G N 1.063 109.801 108.800 -0.103 0.000 2.446 91 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 91 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 91 G C 1.717 176.571 174.900 -0.076 0.000 1.168 91 G CA 0.593 45.660 45.100 -0.055 0.000 0.771 91 G HN 0.257 nan 8.290 nan 0.000 0.551 92 L N -0.073 121.075 121.223 -0.126 0.000 2.027 92 L HA -0.025 4.315 4.340 0.000 0.000 0.206 92 L C 2.967 179.705 176.870 -0.220 0.000 1.074 92 L CA 0.986 55.741 54.840 -0.141 0.000 0.745 92 L CB -0.354 41.620 42.059 -0.141 0.000 0.898 92 L HN 0.142 nan 8.230 nan 0.000 0.433 93 E N 0.335 120.424 120.200 -0.185 0.000 2.077 93 E HA -0.162 4.188 4.350 0.000 0.000 0.193 93 E C 1.329 177.778 176.600 -0.252 0.000 0.989 93 E CA 0.974 57.287 56.400 -0.145 0.000 0.800 93 E CB -0.199 29.572 29.700 0.118 0.000 0.746 93 E HN 0.515 nan 8.360 nan 0.000 0.452 94 N N 0.482 119.104 118.700 -0.130 0.000 2.313 94 N HA -0.023 4.717 4.740 0.000 0.000 0.207 94 N C -0.643 174.884 175.510 0.029 0.000 1.141 94 N CA 0.093 53.130 53.050 -0.022 0.000 0.830 94 N CB 0.083 38.604 38.487 0.056 0.000 1.008 94 N HN 0.260 nan 8.380 nan 0.000 0.481 95 H N -0.759 118.330 119.070 0.031 0.000 2.820 95 H HA -0.114 4.442 4.556 0.000 0.000 0.295 95 H C 0.625 175.965 175.328 0.019 0.000 1.187 95 H CA 0.547 56.608 56.048 0.021 0.000 1.144 95 H CB -0.885 28.888 29.762 0.018 0.000 1.354 95 H HN 0.077 nan 8.280 nan 0.000 0.395 96 K N -0.623 119.819 120.400 0.070 0.000 2.444 96 K HA 0.595 4.915 4.320 0.000 0.000 0.193 96 K C 0.868 177.508 176.600 0.067 0.000 1.024 96 K CA 0.897 57.226 56.287 0.069 0.000 1.077 96 K CB 0.821 33.360 32.500 0.065 0.000 0.833 96 K HN 0.490 nan 8.250 nan 0.000 0.517 97 A N 0.062 122.919 122.820 0.061 0.000 2.490 97 A HA 0.500 4.820 4.320 0.000 0.000 0.292 97 A C -0.870 176.745 177.584 0.053 0.000 1.047 97 A CA -0.560 51.521 52.037 0.073 0.000 0.632 97 A CB 0.695 19.817 19.000 0.204 0.000 1.323 97 A HN 0.102 nan 8.150 nan 0.000 0.448 98 T N -2.805 111.785 114.554 0.060 0.000 2.907 98 T HA 0.601 4.951 4.350 0.000 0.000 0.290 98 T C 0.893 175.625 174.700 0.053 0.000 1.066 98 T CA 0.348 62.473 62.100 0.043 0.000 1.012 98 T CB 1.143 70.031 68.868 0.034 0.000 1.184 98 T HN 1.771 nan 8.240 nan 0.000 0.522 99 T N -1.584 112.990 114.554 0.032 0.000 3.113 99 T HA 0.045 4.395 4.350 0.000 0.000 0.263 99 T C 1.025 175.751 174.700 0.043 0.000 1.143 99 T CA 0.800 62.919 62.100 0.032 0.000 1.090 99 T CB -0.729 68.149 68.868 0.016 0.000 0.922 99 T HN 0.704 nan 8.240 nan 0.000 0.521 100 N N 0.512 119.238 118.700 0.043 0.000 2.294 100 N HA 0.101 4.841 4.740 0.000 0.000 0.186 100 N C 0.366 175.904 175.510 0.046 0.000 1.107 100 N CA -0.253 52.821 53.050 0.040 0.000 0.884 100 N CB 0.440 38.942 38.487 0.026 0.000 1.030 100 N HN 0.575 nan 8.380 nan 0.000 0.482 101 E N 2.002 122.232 120.200 0.050 0.000 2.465 101 E HA -0.012 4.338 4.350 0.000 0.000 0.260 101 E C -0.697 175.951 176.600 0.082 0.000 0.980 101 E CA 0.220 56.629 56.400 0.015 0.000 0.927 101 E CB 0.523 30.193 29.700 -0.050 0.000 0.934 101 E HN 0.142 nan 8.360 nan 0.000 0.459 102 I N 5.226 125.811 120.570 0.024 0.000 2.312 102 I HA 0.149 4.319 4.170 0.000 0.000 0.290 102 I C -0.588 175.560 176.117 0.053 0.000 1.008 102 I CA -0.681 60.676 61.300 0.095 0.000 1.226 102 I CB 0.554 38.590 38.000 0.060 0.000 1.371 102 I HN 0.471 nan 8.210 nan 0.000 0.468 103 F N 6.297 126.239 119.950 -0.014 0.000 2.421 103 F HA 0.279 4.806 4.527 0.000 0.000 0.358 103 F C 0.761 176.585 175.800 0.039 0.000 1.115 103 F CA -0.505 57.489 58.000 -0.010 0.000 1.160 103 F CB 0.361 39.331 39.000 -0.050 0.000 1.123 103 F HN 0.279 nan 8.300 nan 0.000 0.508 104 K N 3.091 123.574 120.400 0.138 0.000 2.298 104 K HA 0.031 4.351 4.320 0.000 0.000 0.280 104 K C -0.472 176.266 176.600 0.230 0.000 1.032 104 K CA -0.657 55.725 56.287 0.158 0.000 0.958 104 K CB 0.807 33.351 32.500 0.074 0.000 0.978 104 K HN 0.597 nan 8.250 nan 0.000 0.472 105 W N 5.136 126.481 121.300 0.074 0.000 2.251 105 W HA -0.025 4.635 4.660 0.000 0.000 0.327 105 W C 0.459 177.013 176.519 0.059 0.000 1.361 105 W CA -0.456 56.935 57.345 0.077 0.000 1.234 105 W CB 0.313 29.823 29.460 0.082 0.000 1.212 105 W HN 0.688 nan 8.180 nan 0.000 0.557 106 D N 3.030 123.286 120.400 -0.240 0.000 2.363 106 D HA 0.065 4.705 4.640 0.000 0.000 0.226 106 D C 1.710 177.567 176.300 -0.738 0.000 1.020 106 D CA 0.681 54.466 54.000 -0.358 0.000 0.892 106 D CB -0.413 40.297 40.800 -0.150 0.000 0.900 106 D HN 0.795 nan 8.370 nan 0.000 0.531 107 G N -0.080 107.640 108.800 -1.800 0.000 2.205 107 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 107 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 107 G C 0.197 174.550 174.900 -0.911 0.000 0.980 107 G CA 0.245 44.161 45.100 -1.972 0.000 0.632 107 G HN 0.485 nan 8.290 nan 0.000 0.533 108 K N 0.496 120.655 120.400 -0.401 0.000 2.174 108 K HA 0.445 4.765 4.320 0.000 0.000 0.275 108 K C 0.509 177.339 176.600 0.383 0.000 1.015 108 K CA -0.747 55.564 56.287 0.041 0.000 0.933 108 K CB 1.003 33.524 32.500 0.035 0.000 1.025 108 K HN 0.088 nan 8.250 nan 0.000 0.463 109 K N 2.731 123.299 120.400 0.280 0.000 2.511 109 K HA -0.072 4.248 4.320 0.000 0.000 0.280 109 K C -0.490 176.253 176.600 0.238 0.000 1.008 109 K CA 1.054 57.498 56.287 0.261 0.000 1.050 109 K CB 0.408 32.988 32.500 0.133 0.000 0.889 109 K HN 0.433 nan 8.250 nan 0.000 0.484 110 R N 2.437 123.060 120.500 0.205 0.000 2.892 110 R HA 0.264 4.604 4.340 0.000 0.000 0.265 110 R C 0.981 177.280 176.300 -0.001 0.000 1.025 110 R CA -0.671 55.544 56.100 0.192 0.000 0.982 110 R CB 1.282 31.779 30.300 0.329 0.000 1.185 110 R HN 0.738 nan 8.270 nan 0.000 0.484 111 T N 0.483 114.998 114.554 -0.066 0.000 2.685 111 T HA -0.177 4.173 4.350 0.000 0.000 0.268 111 T C 0.012 174.172 174.700 -0.901 0.000 1.034 111 T CA 1.712 63.507 62.100 -0.510 0.000 1.149 111 T CB -0.195 68.284 68.868 -0.647 0.000 0.860 111 T HN 0.359 nan 8.240 nan 0.000 0.449 112 Y N -0.906 119.087 120.300 -0.512 0.000 2.462 112 Y HA 0.388 4.938 4.550 0.000 0.000 0.346 112 Y C -2.134 173.543 175.900 -0.373 0.000 0.976 112 Y CA -2.849 54.907 58.100 -0.573 0.000 1.044 112 Y CB 1.563 39.403 38.460 -1.033 0.000 1.230 112 Y HN -0.173 nan 8.280 nan 0.000 0.455 113 P HA -0.178 nan 4.420 nan 0.000 0.220 113 P C 1.511 178.728 177.300 -0.138 0.000 1.148 113 P CA 1.777 64.795 63.100 -0.136 0.000 0.803 113 P CB 0.085 31.724 31.700 -0.102 0.000 0.782 114 M N -4.369 115.162 119.600 -0.115 0.000 2.460 114 M HA -0.043 4.437 4.480 0.000 0.000 0.263 114 M C 0.925 177.299 176.300 0.123 0.000 1.071 114 M CA 1.594 56.867 55.300 -0.045 0.000 1.096 114 M CB -0.741 31.818 32.600 -0.069 0.000 1.408 114 M HN -0.106 nan 8.290 nan 0.000 0.463 115 W N 2.223 123.478 121.300 -0.074 0.000 3.197 115 W HA 0.219 4.879 4.660 -0.000 0.000 0.274 115 W C 0.320 176.663 176.519 -0.292 0.000 1.297 115 W CA -0.126 57.167 57.345 -0.087 0.000 1.662 115 W CB -0.526 28.951 29.460 0.028 0.000 1.106 115 W HN 0.361 nan 8.180 nan 0.000 0.663 116 E N 1.730 121.718 120.200 -0.353 0.000 2.392 116 E HA 0.100 4.450 4.350 0.000 0.000 0.307 116 E C 0.373 176.338 176.600 -1.058 0.000 1.505 116 E CA 0.145 55.763 56.400 -1.303 0.000 1.716 116 E CB -0.472 28.402 29.700 -1.377 0.000 1.450 116 E HN 0.185 nan 8.360 nan 0.000 0.484 117 K N -0.656 119.505 120.400 -0.398 0.000 2.578 117 K HA 0.328 4.648 4.320 0.000 0.000 0.287 117 K C -1.503 175.180 176.600 0.138 0.000 1.010 117 K CA -1.028 55.232 56.287 -0.045 0.000 0.889 117 K CB 1.286 33.761 32.500 -0.042 0.000 1.514 117 K HN -0.231 nan 8.250 nan 0.000 0.424 118 D N 2.346 122.848 120.400 0.169 0.000 2.264 118 D HA 0.344 4.984 4.640 0.000 0.000 0.250 118 D C 0.062 176.438 176.300 0.126 0.000 1.113 118 D CA 0.050 54.156 54.000 0.175 0.000 0.871 118 D CB 1.066 41.959 40.800 0.155 0.000 1.167 118 D HN 0.591 nan 8.370 nan 0.000 0.447 119 M N -1.218 118.465 119.600 0.138 0.000 2.644 119 M HA 0.455 4.935 4.480 0.000 0.000 0.273 119 M C -0.486 175.888 176.300 0.123 0.000 1.253 119 M CA -0.935 54.423 55.300 0.096 0.000 0.852 119 M CB 2.044 34.673 32.600 0.047 0.000 1.708 119 M HN 0.183 nan 8.290 nan 0.000 0.471 120 T N -0.946 113.655 114.554 0.079 0.000 2.824 120 T HA 0.403 4.753 4.350 0.000 0.000 0.277 120 T C 0.882 175.547 174.700 -0.058 0.000 0.975 120 T CA -0.796 61.354 62.100 0.084 0.000 0.966 120 T CB 0.981 69.885 68.868 0.061 0.000 1.054 120 T HN 0.584 nan 8.240 nan 0.000 0.533 121 L N 1.472 122.630 121.223 -0.110 0.000 2.042 121 L HA 0.120 4.460 4.340 0.000 0.000 0.210 121 L C 2.820 179.672 176.870 -0.031 0.000 1.076 121 L CA 2.358 57.057 54.840 -0.236 0.000 0.749 121 L CB -1.662 40.293 42.059 -0.174 0.000 0.893 121 L HN 1.038 nan 8.230 nan 0.000 0.432 122 G N -1.477 107.324 108.800 0.002 0.000 2.418 122 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 122 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 122 G C 1.502 176.417 174.900 0.025 0.000 1.158 122 G CA 0.660 45.775 45.100 0.024 0.000 0.771 122 G HN 0.467 nan 8.290 nan 0.000 0.545 123 E N 0.500 120.710 120.200 0.017 0.000 2.106 123 E HA 0.023 4.373 4.350 0.000 0.000 0.192 123 E C 2.878 179.494 176.600 0.026 0.000 0.984 123 E CA 0.699 57.113 56.400 0.022 0.000 0.806 123 E CB -0.152 29.563 29.700 0.026 0.000 0.750 123 E HN 0.409 nan 8.360 nan 0.000 0.458 124 A N 0.914 123.740 122.820 0.010 0.000 1.969 124 A HA -0.170 4.150 4.320 0.000 0.000 0.218 124 A C 2.086 179.734 177.584 0.107 0.000 1.169 124 A CA 1.218 53.271 52.037 0.026 0.000 0.635 124 A CB -0.338 18.618 19.000 -0.074 0.000 0.810 124 A HN 0.184 nan 8.150 nan 0.000 0.445 125 M N 0.241 119.911 119.600 0.116 0.000 2.099 125 M HA -0.003 4.477 4.480 0.000 0.000 0.262 125 M C 2.143 178.429 176.300 -0.023 0.000 1.067 125 M CA 1.907 57.197 55.300 -0.017 0.000 1.124 125 M CB -0.527 32.063 32.600 -0.015 0.000 1.353 125 M HN 0.335 nan 8.290 nan 0.000 0.410 126 A N -0.526 122.299 122.820 0.009 0.000 1.969 126 A HA -0.032 4.288 4.320 0.000 0.000 0.218 126 A C 2.040 179.650 177.584 0.043 0.000 1.169 126 A CA 1.393 53.439 52.037 0.015 0.000 0.635 126 A CB -0.928 18.080 19.000 0.013 0.000 0.810 126 A HN 0.565 nan 8.150 nan 0.000 0.445 127 L N -0.880 120.385 121.223 0.070 0.000 2.592 127 L HA 0.080 4.420 4.340 0.000 0.000 0.227 127 L C 0.678 177.689 176.870 0.236 0.000 1.127 127 L CA 0.322 55.256 54.840 0.156 0.000 0.884 127 L CB 0.071 42.250 42.059 0.201 0.000 1.065 127 L HN 0.307 nan 8.230 nan 0.000 0.457 128 S N 0.460 116.214 115.700 0.089 0.000 3.587 128 S HA -0.214 4.256 4.470 0.000 0.000 0.337 128 S C 0.811 175.318 174.600 -0.155 0.000 1.119 128 S CA 0.454 58.686 58.200 0.053 0.000 0.976 128 S CB -1.150 62.169 63.200 0.200 0.000 0.922 128 S HN 0.516 nan 8.310 nan 0.000 0.503 129 A N 0.799 123.390 122.820 -0.382 0.000 2.770 129 A HA 0.441 4.761 4.320 0.000 0.000 0.292 129 A C 1.427 178.609 177.584 -0.671 0.000 1.604 129 A CA 0.184 51.602 52.037 -1.032 0.000 1.271 129 A CB -0.291 18.373 19.000 -0.560 0.000 1.075 129 A HN 0.558 nan 8.150 nan 0.000 0.573 130 V N 3.546 122.956 119.914 -0.840 0.000 2.380 130 V HA -0.204 3.916 4.120 0.000 0.000 0.251 130 V C -0.196 175.822 176.094 -0.127 0.000 1.063 130 V CA 2.551 64.690 62.300 -0.267 0.000 1.055 130 V CB -1.422 30.304 31.823 -0.161 0.000 0.657 130 V HN 0.614 nan 8.190 nan 0.000 0.455 131 P HA -0.102 nan 4.420 nan 0.000 0.216 131 P C 1.928 179.203 177.300 -0.042 0.000 1.150 131 P CA 1.202 64.275 63.100 -0.046 0.000 0.837 131 P CB -0.066 31.646 31.700 0.019 0.000 0.786 132 V N -1.818 117.999 119.914 -0.163 0.000 2.358 132 V HA -0.236 3.884 4.120 0.000 0.000 0.246 132 V C 2.050 177.869 176.094 -0.459 0.000 1.047 132 V CA 1.761 63.856 62.300 -0.341 0.000 1.035 132 V CB -1.398 30.089 31.823 -0.560 0.000 0.658 132 V HN 0.064 nan 8.190 nan 0.000 0.452 133 Y N 0.127 120.279 120.300 -0.246 0.000 2.509 133 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 133 Y C 2.610 178.502 175.900 -0.012 0.000 1.133 133 Y CA 1.041 59.016 58.100 -0.208 0.000 1.283 133 Y CB -0.190 38.103 38.460 -0.278 0.000 1.001 133 Y HN 0.310 nan 8.280 nan 0.000 0.555 134 Q N -0.404 119.518 119.800 0.204 0.000 2.187 134 Q HA -0.193 4.147 4.340 0.000 0.000 0.199 134 Q C 2.003 178.113 176.000 0.184 0.000 0.957 134 Q CA 1.359 57.336 55.803 0.289 0.000 0.857 134 Q CB 0.041 28.903 28.738 0.206 0.000 0.929 134 Q HN 0.383 nan 8.270 nan 0.000 0.453 135 E N 1.088 121.358 120.200 0.116 0.000 2.072 135 E HA -0.189 4.161 4.350 0.000 0.000 0.191 135 E C 1.746 178.440 176.600 0.157 0.000 0.985 135 E CA 0.744 57.233 56.400 0.147 0.000 0.801 135 E CB -0.264 29.564 29.700 0.213 0.000 0.750 135 E HN 0.219 nan 8.360 nan 0.000 0.452 136 L N 0.407 121.677 121.223 0.078 0.000 2.046 136 L HA -0.020 4.320 4.340 0.000 0.000 0.208 136 L C 2.283 179.213 176.870 0.099 0.000 1.077 136 L CA 2.247 57.124 54.840 0.061 0.000 0.747 136 L CB -1.027 40.929 42.059 -0.171 0.000 0.896 136 L HN 0.233 nan 8.230 nan 0.000 0.432 137 A N -0.464 122.439 122.820 0.138 0.000 1.902 137 A HA -0.234 4.086 4.320 0.000 0.000 0.217 137 A C 2.411 180.129 177.584 0.224 0.000 1.181 137 A CA 1.870 54.049 52.037 0.236 0.000 0.623 137 A CB -0.570 18.666 19.000 0.394 0.000 0.818 137 A HN 0.501 nan 8.150 nan 0.000 0.443 138 R N -0.772 119.844 120.500 0.194 0.000 2.120 138 R HA -0.080 4.260 4.340 0.000 0.000 0.234 138 R C 2.432 178.806 176.300 0.123 0.000 1.123 138 R CA 1.436 57.628 56.100 0.155 0.000 0.975 138 R CB -0.248 30.130 30.300 0.130 0.000 0.866 138 R HN 0.516 nan 8.270 nan 0.000 0.446 139 R N -0.527 120.044 120.500 0.118 0.000 2.075 139 R HA -0.041 4.299 4.340 0.000 0.000 0.232 139 R C 2.211 178.567 176.300 0.094 0.000 1.126 139 R CA 1.665 57.821 56.100 0.094 0.000 0.963 139 R CB -0.369 29.986 30.300 0.093 0.000 0.858 139 R HN 0.151 nan 8.270 nan 0.000 0.435 140 T N -0.205 114.415 114.554 0.109 0.000 2.746 140 T HA -0.002 4.348 4.350 0.000 0.000 0.267 140 T C 0.904 175.669 174.700 0.108 0.000 1.039 140 T CA 1.332 63.496 62.100 0.107 0.000 1.142 140 T CB -0.363 68.580 68.868 0.124 0.000 0.866 140 T HN 0.638 nan 8.240 nan 0.000 0.444 141 G N 0.208 109.084 108.800 0.127 0.000 2.719 141 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 141 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 141 G C 0.167 175.135 174.900 0.114 0.000 1.201 141 G CA -0.305 44.862 45.100 0.111 0.000 0.768 141 G HN 0.268 nan 8.290 nan 0.000 0.629 142 L N 0.934 122.218 121.223 0.101 0.000 1.990 142 L HA -0.055 4.285 4.340 0.000 0.000 0.213 142 L C 2.667 179.560 176.870 0.038 0.000 1.072 142 L CA 3.291 58.174 54.840 0.072 0.000 0.755 142 L CB -0.518 41.575 42.059 0.055 0.000 0.889 142 L HN 0.947 nan 8.230 nan 0.000 0.432 143 E N -0.761 119.462 120.200 0.039 0.000 2.058 143 E HA -0.268 4.082 4.350 0.000 0.000 0.194 143 E C 2.346 178.967 176.600 0.035 0.000 0.997 143 E CA 1.707 58.124 56.400 0.029 0.000 0.801 143 E CB -0.322 29.395 29.700 0.030 0.000 0.746 143 E HN 0.573 nan 8.360 nan 0.000 0.450 144 L N 0.172 121.426 121.223 0.053 0.000 2.093 144 L HA -0.177 4.163 4.340 0.000 0.000 0.208 144 L C 2.604 179.517 176.870 0.073 0.000 1.085 144 L CA 1.149 56.026 54.840 0.062 0.000 0.755 144 L CB -0.177 41.926 42.059 0.073 0.000 0.904 144 L HN 0.368 nan 8.230 nan 0.000 0.435 145 M N -0.167 119.483 119.600 0.084 0.000 2.086 145 M HA -0.269 4.211 4.480 0.000 0.000 0.261 145 M C 2.134 178.455 176.300 0.035 0.000 1.067 145 M CA 1.973 57.335 55.300 0.104 0.000 1.116 145 M CB -0.393 32.301 32.600 0.155 0.000 1.348 145 M HN 0.140 nan 8.290 nan 0.000 0.407 146 Q N 0.359 120.143 119.800 -0.027 0.000 2.135 146 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 146 Q C 2.048 178.048 176.000 -0.001 0.000 0.981 146 Q CA 1.962 57.730 55.803 -0.057 0.000 0.856 146 Q CB -0.496 28.204 28.738 -0.063 0.000 0.902 146 Q HN 0.453 nan 8.270 nan 0.000 0.425 147 K N -0.054 120.358 120.400 0.019 0.000 2.097 147 K HA -0.140 4.180 4.320 0.000 0.000 0.205 147 K C 1.573 178.200 176.600 0.045 0.000 1.050 147 K CA 1.353 57.656 56.287 0.028 0.000 0.938 147 K CB 0.099 32.615 32.500 0.028 0.000 0.718 147 K HN 0.255 nan 8.250 nan 0.000 0.442 148 E N 0.475 120.717 120.200 0.070 0.000 2.112 148 E HA -0.074 4.276 4.350 0.000 0.000 0.190 148 E C 2.140 178.817 176.600 0.129 0.000 0.979 148 E CA 0.611 57.071 56.400 0.100 0.000 0.814 148 E CB -0.114 29.673 29.700 0.146 0.000 0.762 148 E HN 0.069 nan 8.360 nan 0.000 0.460 149 V N 1.367 121.363 119.914 0.137 0.000 2.427 149 V HA -0.226 3.894 4.120 0.000 0.000 0.248 149 V C 2.362 178.551 176.094 0.159 0.000 1.051 149 V CA 1.564 63.974 62.300 0.183 0.000 1.048 149 V CB -0.324 31.599 31.823 0.166 0.000 0.666 149 V HN 0.100 nan 8.190 nan 0.000 0.456 150 K N 0.331 120.787 120.400 0.093 0.000 2.026 150 K HA -0.155 4.165 4.320 0.000 0.000 0.208 150 K C 2.322 178.960 176.600 0.063 0.000 1.048 150 K CA 1.484 57.813 56.287 0.070 0.000 0.929 150 K CB -0.371 32.151 32.500 0.037 0.000 0.713 150 K HN 0.291 nan 8.250 nan 0.000 0.439 151 R N -0.302 120.225 120.500 0.044 0.000 2.105 151 R HA -0.089 4.251 4.340 0.000 0.000 0.239 151 R C 1.599 177.903 176.300 0.007 0.000 1.135 151 R CA 1.511 57.614 56.100 0.005 0.000 0.967 151 R CB -0.098 30.182 30.300 -0.033 0.000 0.861 151 R HN 0.040 nan 8.270 nan 0.000 0.442 152 V N 1.360 121.314 119.914 0.066 0.000 3.306 152 V HA -0.079 4.041 4.120 0.000 0.000 0.264 152 V C 0.394 176.604 176.094 0.193 0.000 1.149 152 V CA 0.934 63.309 62.300 0.124 0.000 1.143 152 V CB -0.908 31.072 31.823 0.262 0.000 0.767 152 V HN 0.660 nan 8.190 nan 0.000 0.476 153 N N -0.070 118.734 118.700 0.173 0.000 2.756 153 N HA -0.284 4.456 4.740 0.000 0.000 0.248 153 N C -0.621 175.023 175.510 0.223 0.000 1.062 153 N CA 0.236 53.381 53.050 0.158 0.000 0.696 153 N CB -1.805 36.742 38.487 0.100 0.000 0.946 153 N HN 0.465 nan 8.380 nan 0.000 0.548 154 F N 0.981 121.005 119.950 0.124 0.000 2.445 154 F HA 0.508 5.035 4.527 0.000 0.000 0.359 154 F C 1.695 177.543 175.800 0.081 0.000 1.101 154 F CA 1.161 59.229 58.000 0.114 0.000 1.177 154 F CB 0.252 39.330 39.000 0.130 0.000 1.110 154 F HN 0.466 nan 8.300 nan 0.000 0.522 155 G N 5.470 114.050 108.800 -0.367 0.000 2.614 155 G HA2 -0.467 3.493 3.960 0.000 0.000 0.303 155 G HA3 -0.467 3.493 3.960 0.000 0.000 0.303 155 G C 0.639 175.519 174.900 -0.033 0.000 1.270 155 G CA 0.659 45.619 45.100 -0.233 0.000 0.988 155 G HN 1.100 nan 8.290 nan 0.000 0.551 156 N N 1.230 119.937 118.700 0.012 0.000 2.449 156 N HA 0.102 4.842 4.740 0.000 0.000 0.191 156 N C 1.518 177.062 175.510 0.055 0.000 1.161 156 N CA 2.024 55.093 53.050 0.032 0.000 0.863 156 N CB -0.574 37.931 38.487 0.029 0.000 0.980 156 N HN 2.167 nan 8.380 nan 0.000 0.458 157 T N -4.180 110.433 114.554 0.099 0.000 6.478 157 T HA -0.367 3.983 4.350 0.000 0.000 0.314 157 T C -0.137 174.593 174.700 0.051 0.000 1.477 157 T CA 1.247 63.417 62.100 0.116 0.000 2.503 157 T CB -2.748 66.177 68.868 0.095 0.000 2.322 157 T HN 0.597 nan 8.240 nan 0.000 1.095 158 N N 1.115 119.835 118.700 0.034 0.000 2.437 158 N HA 0.575 5.315 4.740 0.000 0.000 0.259 158 N C 1.002 176.470 175.510 -0.069 0.000 0.983 158 N CA -0.724 52.316 53.050 -0.017 0.000 0.937 158 N CB 0.961 39.449 38.487 0.002 0.000 1.122 158 N HN 0.646 nan 8.380 nan 0.000 0.499 159 I N 0.802 121.245 120.570 -0.211 0.000 3.956 159 I HA 0.474 4.644 4.170 0.000 0.000 0.333 159 I C 1.010 176.993 176.117 -0.223 0.000 1.302 159 I CA -0.099 60.927 61.300 -0.457 0.000 1.122 159 I CB -0.379 36.896 38.000 -1.208 0.000 1.013 159 I HN 0.562 nan 8.210 nan 0.000 0.405 160 G N 2.693 111.428 108.800 -0.108 0.000 2.547 160 G HA2 -0.384 3.576 3.960 0.000 0.000 0.271 160 G HA3 -0.384 3.576 3.960 0.000 0.000 0.271 160 G C 0.607 175.486 174.900 -0.034 0.000 1.209 160 G CA 0.865 45.942 45.100 -0.040 0.000 0.959 160 G HN 0.647 nan 8.290 nan 0.000 0.563 161 T N -2.770 111.788 114.554 0.005 0.000 3.044 161 T HA 0.422 4.772 4.350 0.000 0.000 0.260 161 T C 0.552 175.282 174.700 0.050 0.000 1.019 161 T CA 0.979 63.090 62.100 0.019 0.000 0.921 161 T CB 0.548 69.426 68.868 0.017 0.000 1.053 161 T HN 0.544 nan 8.240 nan 0.000 0.533 162 Q N 1.561 121.411 119.800 0.082 0.000 2.466 162 Q HA 0.378 4.718 4.340 0.000 0.000 0.242 162 Q C 0.887 177.039 176.000 0.253 0.000 1.046 162 Q CA -0.268 55.604 55.803 0.115 0.000 0.841 162 Q CB 1.663 30.441 28.738 0.066 0.000 1.193 162 Q HN 0.146 nan 8.270 nan 0.000 0.508 163 V N 2.477 122.547 119.914 0.259 0.000 2.867 163 V HA -0.217 3.903 4.120 0.000 0.000 0.260 163 V C 0.876 177.276 176.094 0.510 0.000 1.099 163 V CA 2.481 65.050 62.300 0.448 0.000 1.122 163 V CB 0.062 32.064 31.823 0.298 0.000 0.708 163 V HN 0.666 nan 8.190 nan 0.000 0.490 164 D N -0.950 119.581 120.400 0.218 0.000 2.402 164 D HA 0.028 4.668 4.640 0.000 0.000 0.216 164 D C 0.836 176.847 176.300 -0.481 0.000 1.128 164 D CA 0.564 54.596 54.000 0.052 0.000 0.833 164 D CB -0.733 40.117 40.800 0.082 0.000 0.971 164 D HN 0.786 nan 8.370 nan 0.000 0.503 165 N N -0.468 117.853 118.700 -0.632 0.000 2.036 165 N HA -0.010 4.730 4.740 0.000 0.000 0.224 165 N C 0.673 175.713 175.510 -0.784 0.000 1.381 165 N CA -0.536 51.942 53.050 -0.954 0.000 0.746 165 N CB -0.676 37.533 38.487 -0.463 0.000 1.213 165 N HN 0.077 nan 8.380 nan 0.000 0.524 166 F N 0.717 120.414 119.950 -0.421 0.000 2.333 166 F HA 0.120 4.647 4.527 0.000 0.000 0.300 166 F C 1.605 177.310 175.800 -0.157 0.000 1.083 166 F CA 0.263 58.148 58.000 -0.192 0.000 1.395 166 F CB -0.589 38.376 39.000 -0.057 0.000 1.056 166 F HN 0.252 nan 8.300 nan 0.000 0.529 167 W N 0.419 121.349 121.300 -0.616 0.000 3.197 167 W HA 0.394 5.054 4.660 -0.000 0.000 0.274 167 W C 0.773 177.208 176.519 -0.139 0.000 1.297 167 W CA -0.104 56.994 57.345 -0.412 0.000 1.662 167 W CB -0.747 28.236 29.460 -0.794 0.000 1.106 167 W HN 0.029 nan 8.180 nan 0.000 0.663 168 L N 0.984 121.876 121.223 -0.551 0.000 2.388 168 L HA 0.119 4.459 4.340 0.000 0.000 0.209 168 L C 1.820 178.627 176.870 -0.106 0.000 1.061 168 L CA 0.682 55.341 54.840 -0.302 0.000 0.834 168 L CB -0.117 41.645 42.059 -0.495 0.000 1.029 168 L HN 0.026 nan 8.230 nan 0.000 0.473 169 V N -3.813 116.025 119.914 -0.127 0.000 3.330 169 V HA 0.717 4.837 4.120 0.000 0.000 0.309 169 V C 0.508 176.609 176.094 0.011 0.000 1.481 169 V CA -0.011 62.268 62.300 -0.034 0.000 1.068 169 V CB -0.250 31.539 31.823 -0.056 0.000 0.935 169 V HN 0.360 nan 8.190 nan 0.000 0.453 170 G N 1.723 110.543 108.800 0.033 0.000 2.661 170 G HA2 -0.049 3.911 3.960 0.000 0.000 0.685 170 G HA3 -0.049 3.911 3.960 0.000 0.000 0.685 170 G C -1.819 173.130 174.900 0.081 0.000 1.298 170 G CA -0.118 45.026 45.100 0.072 0.000 0.855 170 G HN 0.258 nan 8.290 nan 0.000 0.560 171 P HA 0.163 nan 4.420 nan 0.000 0.245 171 P C 0.922 178.280 177.300 0.095 0.000 1.212 171 P CA 0.181 63.324 63.100 0.071 0.000 0.774 171 P CB 0.216 31.942 31.700 0.043 0.000 0.999 172 L N 0.876 122.190 121.223 0.151 0.000 2.455 172 L HA 0.182 4.522 4.340 0.000 0.000 0.272 172 L C 0.109 177.086 176.870 0.177 0.000 1.174 172 L CA 0.810 55.758 54.840 0.181 0.000 0.869 172 L CB -0.252 41.984 42.059 0.295 0.000 1.130 172 L HN -0.159 nan 8.230 nan 0.000 0.474 173 K N 5.494 125.981 120.400 0.145 0.000 2.512 173 K HA 0.673 4.993 4.320 0.000 0.000 0.263 173 K C -1.560 175.089 176.600 0.082 0.000 0.966 173 K CA -0.835 55.538 56.287 0.144 0.000 0.851 173 K CB 2.612 35.172 32.500 0.100 0.000 1.395 173 K HN 0.623 nan 8.250 nan 0.000 0.440 174 I N 0.515 121.157 120.570 0.119 0.000 2.842 174 I HA 0.276 4.446 4.170 0.000 0.000 0.297 174 I C -0.944 175.311 176.117 0.230 0.000 1.380 174 I CA -0.367 60.934 61.300 0.003 0.000 1.018 174 I CB 2.463 40.269 38.000 -0.324 0.000 1.311 174 I HN 0.818 nan 8.210 nan 0.000 0.439 175 T N 2.200 116.856 114.554 0.170 0.000 2.927 175 T HA 0.508 4.858 4.350 0.000 0.000 0.281 175 T C -2.301 172.641 174.700 0.403 0.000 0.998 175 T CA -1.697 60.587 62.100 0.306 0.000 1.019 175 T CB 1.620 70.583 68.868 0.158 0.000 1.061 175 T HN 0.343 nan 8.240 nan 0.000 0.518 176 P HA -0.045 nan 4.420 nan 0.000 0.218 176 P C 1.679 179.150 177.300 0.285 0.000 1.148 176 P CA 0.396 63.787 63.100 0.485 0.000 0.822 176 P CB -0.069 31.813 31.700 0.304 0.000 0.784 177 V N -0.268 119.762 119.914 0.194 0.000 2.307 177 V HA -0.272 3.848 4.120 0.000 0.000 0.245 177 V C 2.414 178.574 176.094 0.111 0.000 1.045 177 V CA 1.857 64.236 62.300 0.133 0.000 1.024 177 V CB -1.224 30.654 31.823 0.091 0.000 0.651 177 V HN 0.178 nan 8.190 nan 0.000 0.449 178 Q N -0.661 119.188 119.800 0.082 0.000 2.170 178 Q HA -0.199 4.142 4.340 0.000 0.000 0.203 178 Q C 2.293 178.312 176.000 0.031 0.000 0.976 178 Q CA 1.369 57.188 55.803 0.027 0.000 0.858 178 Q CB -0.147 28.555 28.738 -0.059 0.000 0.907 178 Q HN 0.649 nan 8.270 nan 0.000 0.433 179 E N 0.195 120.413 120.200 0.029 0.000 2.072 179 E HA -0.143 4.207 4.350 0.000 0.000 0.191 179 E C 2.135 178.834 176.600 0.164 0.000 0.985 179 E CA 0.952 57.364 56.400 0.019 0.000 0.801 179 E CB -0.117 29.521 29.700 -0.102 0.000 0.750 179 E HN 0.162 nan 8.360 nan 0.000 0.452 180 V N 2.207 122.226 119.914 0.176 0.000 2.515 180 V HA -0.187 3.933 4.120 0.000 0.000 0.250 180 V C 1.657 177.840 176.094 0.149 0.000 1.058 180 V CA 1.506 63.910 62.300 0.174 0.000 1.064 180 V CB -0.315 31.622 31.823 0.190 0.000 0.675 180 V HN 0.188 nan 8.190 nan 0.000 0.461 181 N N -0.320 118.462 118.700 0.136 0.000 2.270 181 N HA -0.124 4.616 4.740 0.000 0.000 0.181 181 N C 1.641 177.223 175.510 0.120 0.000 1.016 181 N CA 1.713 54.825 53.050 0.104 0.000 0.870 181 N CB -0.420 38.118 38.487 0.085 0.000 0.979 181 N HN 0.645 nan 8.380 nan 0.000 0.431 182 F N 1.799 121.771 119.950 0.037 0.000 2.146 182 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 182 F C 2.174 178.005 175.800 0.051 0.000 1.096 182 F CA 1.239 59.281 58.000 0.070 0.000 1.275 182 F CB -0.209 38.867 39.000 0.128 0.000 1.008 182 F HN 0.004 nan 8.300 nan 0.000 0.480 183 A N -0.238 122.696 122.820 0.189 0.000 1.933 183 A HA -0.219 4.101 4.320 0.000 0.000 0.218 183 A C 1.932 179.427 177.584 -0.147 0.000 1.175 183 A CA 1.942 54.036 52.037 0.096 0.000 0.628 183 A CB -1.164 17.969 19.000 0.222 0.000 0.814 183 A HN 0.497 nan 8.150 nan 0.000 0.444 184 D N 0.047 120.413 120.400 -0.056 0.000 2.097 184 D HA -0.156 4.484 4.640 0.000 0.000 0.195 184 D C 1.315 177.559 176.300 -0.092 0.000 0.989 184 D CA 1.587 55.564 54.000 -0.039 0.000 0.827 184 D CB -0.225 40.594 40.800 0.032 0.000 0.966 184 D HN 0.350 nan 8.370 nan 0.000 0.456 185 D N -0.333 119.974 120.400 -0.156 0.000 2.104 185 D HA -0.147 4.493 4.640 0.000 0.000 0.194 185 D C 2.083 178.193 176.300 -0.316 0.000 0.994 185 D CA 0.556 54.440 54.000 -0.193 0.000 0.830 185 D CB -0.446 40.238 40.800 -0.192 0.000 0.959 185 D HN 0.232 nan 8.370 nan 0.000 0.452 186 L N 0.883 121.802 121.223 -0.506 0.000 2.056 186 L HA -0.017 4.323 4.340 0.000 0.000 0.207 186 L C 2.113 178.555 176.870 -0.712 0.000 1.078 186 L CA 1.731 56.245 54.840 -0.545 0.000 0.749 186 L CB -0.840 40.885 42.059 -0.557 0.000 0.901 186 L HN -0.026 nan 8.230 nan 0.000 0.433 187 A N -1.192 120.950 122.820 -1.130 0.000 1.940 187 A HA -0.252 4.068 4.320 0.000 0.000 0.219 187 A C 1.701 178.655 177.584 -1.049 0.000 1.176 187 A CA 2.020 53.070 52.037 -1.645 0.000 0.631 187 A CB -1.017 16.744 19.000 -2.064 0.000 0.814 187 A HN 0.732 nan 8.150 nan 0.000 0.446 188 H N -0.800 117.975 119.070 -0.492 0.000 2.520 188 H HA 0.197 4.754 4.556 0.000 0.000 0.284 188 H C 0.043 175.233 175.328 -0.231 0.000 1.037 188 H CA 0.085 55.950 56.048 -0.304 0.000 1.168 188 H CB 0.148 29.773 29.762 -0.229 0.000 1.497 188 H HN 0.449 nan 8.280 nan 0.000 0.547 189 N N 0.701 119.281 118.700 -0.200 0.000 2.725 189 N HA -0.223 4.517 4.740 0.000 0.000 0.249 189 N C 0.558 176.018 175.510 -0.082 0.000 1.103 189 N CA 0.586 53.557 53.050 -0.132 0.000 0.707 189 N CB -0.843 37.585 38.487 -0.098 0.000 1.043 189 N HN 0.575 nan 8.380 nan 0.000 0.553 190 R N -0.191 120.254 120.500 -0.092 0.000 2.280 190 R HA 0.217 4.557 4.340 0.000 0.000 0.195 190 R C 0.895 177.155 176.300 -0.066 0.000 0.935 190 R CA 0.055 56.112 56.100 -0.071 0.000 1.033 190 R CB 0.336 30.594 30.300 -0.071 0.000 0.964 190 R HN 0.222 nan 8.270 nan 0.000 0.489 191 L N 3.183 124.368 121.223 -0.063 0.000 2.483 191 L HA 0.074 4.414 4.340 0.000 0.000 0.275 191 L C -1.593 175.246 176.870 -0.051 0.000 1.220 191 L CA -1.384 53.450 54.840 -0.011 0.000 0.833 191 L CB 0.150 42.287 42.059 0.130 0.000 1.102 191 L HN -0.150 nan 8.230 nan 0.000 0.490 192 P HA 0.163 nan 4.420 nan 0.000 0.226 192 P C -1.063 175.867 177.300 -0.616 0.000 1.783 192 P CA 0.338 63.222 63.100 -0.360 0.000 0.980 192 P CB -0.409 31.080 31.700 -0.351 0.000 1.967 193 F N -0.305 119.619 119.950 -0.043 0.000 2.613 193 F HA 0.379 4.906 4.527 0.000 0.000 0.314 193 F C 0.915 176.686 175.800 -0.049 0.000 1.075 193 F CA -1.365 56.607 58.000 -0.046 0.000 0.945 193 F CB 1.755 40.721 39.000 -0.058 0.000 1.310 193 F HN -0.301 nan 8.300 nan 0.000 0.467 194 K N 1.296 121.791 120.400 0.158 0.000 2.518 194 K HA 0.017 4.337 4.320 0.000 0.000 0.276 194 K C 0.526 177.157 176.600 0.052 0.000 0.974 194 K CA -0.277 56.053 56.287 0.071 0.000 0.986 194 K CB 0.381 32.912 32.500 0.051 0.000 0.901 194 K HN 0.432 nan 8.250 nan 0.000 0.497 195 L N 2.561 123.796 121.223 0.020 0.000 2.127 195 L HA -0.198 4.142 4.340 0.000 0.000 0.211 195 L C 2.345 179.209 176.870 -0.010 0.000 1.089 195 L CA 1.732 56.571 54.840 -0.002 0.000 0.757 195 L CB -0.882 41.170 42.059 -0.010 0.000 0.899 195 L HN 0.711 nan 8.230 nan 0.000 0.434 196 E N -0.753 119.446 120.200 -0.003 0.000 2.072 196 E HA -0.161 4.189 4.350 0.000 0.000 0.191 196 E C 2.038 178.624 176.600 -0.023 0.000 0.985 196 E CA 1.912 58.307 56.400 -0.009 0.000 0.801 196 E CB -0.269 29.431 29.700 0.001 0.000 0.750 196 E HN 0.422 nan 8.360 nan 0.000 0.452 197 T N 0.929 115.468 114.554 -0.025 0.000 2.684 197 T HA -0.185 4.165 4.350 0.000 0.000 0.267 197 T C 1.820 176.463 174.700 -0.095 0.000 1.036 197 T CA 1.684 63.743 62.100 -0.068 0.000 1.148 197 T CB -0.299 68.525 68.868 -0.075 0.000 0.863 197 T HN 0.303 nan 8.240 nan 0.000 0.436 198 Q N 0.387 120.145 119.800 -0.070 0.000 2.084 198 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 198 Q C 2.511 178.465 176.000 -0.077 0.000 0.978 198 Q CA 0.948 56.697 55.803 -0.090 0.000 0.844 198 Q CB -0.102 28.594 28.738 -0.071 0.000 0.898 198 Q HN 0.427 nan 8.270 nan 0.000 0.426 199 E N 1.010 121.176 120.200 -0.057 0.000 2.106 199 E HA -0.171 4.179 4.350 0.000 0.000 0.192 199 E C 1.748 178.336 176.600 -0.020 0.000 0.984 199 E CA 0.945 57.320 56.400 -0.042 0.000 0.806 199 E CB 0.016 29.698 29.700 -0.031 0.000 0.750 199 E HN 0.433 nan 8.360 nan 0.000 0.458 200 E N 0.151 120.335 120.200 -0.027 0.000 2.077 200 E HA -0.123 4.227 4.350 0.000 0.000 0.193 200 E C 2.166 178.759 176.600 -0.012 0.000 0.989 200 E CA 1.052 57.442 56.400 -0.016 0.000 0.800 200 E CB 0.123 29.806 29.700 -0.029 0.000 0.746 200 E HN 0.013 nan 8.360 nan 0.000 0.452 201 V N 1.401 121.292 119.914 -0.037 0.000 2.427 201 V HA -0.226 3.894 4.120 0.000 0.000 0.248 201 V C 2.020 178.134 176.094 0.033 0.000 1.051 201 V CA 1.566 63.849 62.300 -0.028 0.000 1.048 201 V CB -0.313 31.460 31.823 -0.083 0.000 0.666 201 V HN 0.189 nan 8.190 nan 0.000 0.456 202 K N 0.197 120.627 120.400 0.050 0.000 2.097 202 K HA -0.176 4.144 4.320 0.000 0.000 0.206 202 K C 2.141 178.840 176.600 0.164 0.000 1.049 202 K CA 1.262 57.625 56.287 0.125 0.000 0.933 202 K CB -0.207 32.331 32.500 0.063 0.000 0.717 202 K HN 0.428 nan 8.250 nan 0.000 0.442 203 K N 0.439 120.912 120.400 0.121 0.000 2.280 203 K HA -0.049 4.271 4.320 0.000 0.000 0.202 203 K C 1.873 178.548 176.600 0.125 0.000 1.047 203 K CA 1.126 57.507 56.287 0.156 0.000 0.942 203 K CB -0.027 32.525 32.500 0.087 0.000 0.739 203 K HN 0.152 nan 8.250 nan 0.000 0.457 204 M N 0.253 119.904 119.600 0.085 0.000 2.492 204 M HA -0.025 4.455 4.480 0.000 0.000 0.262 204 M C 1.195 177.519 176.300 0.039 0.000 1.090 204 M CA 1.042 56.371 55.300 0.048 0.000 1.110 204 M CB 0.159 32.775 32.600 0.026 0.000 1.407 204 M HN 0.070 nan 8.290 nan 0.000 0.470 205 L N -0.001 121.274 121.223 0.086 0.000 2.607 205 L HA 0.187 4.527 4.340 0.000 0.000 0.228 205 L C 0.345 177.177 176.870 -0.063 0.000 1.123 205 L CA -0.489 54.370 54.840 0.031 0.000 0.890 205 L CB -0.029 42.039 42.059 0.015 0.000 1.103 205 L HN 0.186 nan 8.230 nan 0.000 0.468 206 L N 2.282 123.429 121.223 -0.127 0.000 2.456 206 L HA 0.062 4.402 4.340 0.000 0.000 0.277 206 L C 0.873 177.577 176.870 -0.276 0.000 1.124 206 L CA 0.654 55.204 54.840 -0.482 0.000 0.880 206 L CB 0.268 42.057 42.059 -0.450 0.000 1.192 206 L HN 0.218 nan 8.230 nan 0.000 0.463 207 I N 1.109 121.520 120.570 -0.265 0.000 4.139 207 I HA 0.430 4.600 4.170 0.000 0.000 0.335 207 I C 0.290 176.327 176.117 -0.133 0.000 1.327 207 I CA -0.362 60.859 61.300 -0.131 0.000 1.112 207 I CB -0.007 37.971 38.000 -0.038 0.000 1.058 207 I HN 0.570 nan 8.210 nan 0.000 0.396 208 K N 1.329 121.598 120.400 -0.217 0.000 2.639 208 K HA 0.397 4.717 4.320 0.000 0.000 0.279 208 K C -1.646 174.807 176.600 -0.244 0.000 0.976 208 K CA -0.464 55.690 56.287 -0.222 0.000 0.861 208 K CB 2.163 34.496 32.500 -0.279 0.000 1.436 208 K HN 0.141 nan 8.250 nan 0.000 0.400 209 E N 1.915 121.993 120.200 -0.203 0.000 2.234 209 E HA 0.486 4.836 4.350 0.000 0.000 0.266 209 E C -1.459 175.046 176.600 -0.160 0.000 0.877 209 E CA -1.083 55.218 56.400 -0.165 0.000 0.758 209 E CB 2.577 32.203 29.700 -0.123 0.000 1.170 209 E HN 0.203 nan 8.360 nan 0.000 0.415 210 V N 2.879 122.708 119.914 -0.141 0.000 2.567 210 V HA 0.179 4.299 4.120 0.000 0.000 0.298 210 V C -0.262 175.782 176.094 -0.082 0.000 1.047 210 V CA -1.042 61.179 62.300 -0.132 0.000 0.880 210 V CB 1.343 33.056 31.823 -0.183 0.000 1.009 210 V HN 0.881 nan 8.190 nan 0.000 0.429 211 N N 3.708 122.369 118.700 -0.064 0.000 2.705 211 N HA -0.238 4.502 4.740 0.000 0.000 0.255 211 N C 1.145 176.640 175.510 -0.026 0.000 1.008 211 N CA 0.599 53.625 53.050 -0.040 0.000 0.742 211 N CB -0.639 37.827 38.487 -0.034 0.000 0.906 211 N HN 1.525 nan 8.380 nan 0.000 0.541 212 G N -1.688 107.096 108.800 -0.025 0.000 2.184 212 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 212 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 212 G C 0.069 174.970 174.900 0.000 0.000 0.975 212 G CA 0.534 45.628 45.100 -0.009 0.000 0.642 212 G HN 0.506 nan 8.290 nan 0.000 0.536 213 S N 0.238 115.930 115.700 -0.014 0.000 2.509 213 S HA 0.641 5.111 4.470 0.000 0.000 0.297 213 S C -0.003 174.579 174.600 -0.029 0.000 1.118 213 S CA -0.602 57.599 58.200 0.002 0.000 1.074 213 S CB 1.724 64.924 63.200 -0.001 0.000 1.038 213 S HN 0.378 nan 8.310 nan 0.000 0.498 214 K N 2.232 122.635 120.400 0.005 0.000 2.274 214 K HA 0.504 4.824 4.320 0.000 0.000 0.262 214 K C -0.997 175.538 176.600 -0.110 0.000 0.961 214 K CA -0.357 55.877 56.287 -0.089 0.000 0.833 214 K CB 1.482 33.954 32.500 -0.046 0.000 1.102 214 K HN 0.519 nan 8.250 nan 0.000 0.436 215 I N 3.999 124.422 120.570 -0.244 0.000 2.330 215 I HA 0.224 4.394 4.170 0.000 0.000 0.289 215 I C -0.864 175.007 176.117 -0.411 0.000 1.001 215 I CA -0.812 60.384 61.300 -0.173 0.000 1.193 215 I CB 0.463 38.421 38.000 -0.069 0.000 1.345 215 I HN 0.428 nan 8.210 nan 0.000 0.461 216 Y N 5.312 125.315 120.300 -0.495 0.000 2.331 216 Y HA 0.752 5.302 4.550 0.000 0.000 0.338 216 Y C 0.375 175.860 175.900 -0.691 0.000 0.992 216 Y CA -0.465 57.180 58.100 -0.758 0.000 1.121 216 Y CB 1.778 39.318 38.460 -1.534 0.000 1.184 216 Y HN 0.647 nan 8.280 nan 0.000 0.469 217 A N 2.729 125.393 122.820 -0.260 0.000 2.586 217 A HA 0.735 5.055 4.320 0.000 0.000 0.291 217 A C -1.931 175.622 177.584 -0.051 0.000 1.062 217 A CA -1.005 50.948 52.037 -0.140 0.000 0.666 217 A CB 1.757 20.800 19.000 0.071 0.000 1.281 217 A HN 0.474 nan 8.150 nan 0.000 0.421 218 K N 0.576 120.969 120.400 -0.012 0.000 2.397 218 K HA 0.692 5.012 4.320 0.000 0.000 0.253 218 K C -0.013 176.622 176.600 0.059 0.000 0.932 218 K CA 0.321 56.608 56.287 -0.000 0.000 0.795 218 K CB 1.673 34.147 32.500 -0.042 0.000 1.159 218 K HN 1.124 nan 8.250 nan 0.000 0.424 219 S N 1.335 117.082 115.700 0.079 0.000 2.707 219 S HA 0.886 5.356 4.470 0.000 0.000 0.276 219 S C 0.165 174.874 174.600 0.181 0.000 1.179 219 S CA -0.370 57.915 58.200 0.141 0.000 0.992 219 S CB 1.446 64.722 63.200 0.127 0.000 1.030 219 S HN 0.765 nan 8.310 nan 0.000 0.554 220 G N -0.666 108.303 108.800 0.283 0.000 2.732 220 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 220 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 220 G C -2.333 172.850 174.900 0.471 0.000 1.448 220 G CA -0.605 44.718 45.100 0.371 0.000 0.911 220 G HN 0.704 nan 8.290 nan 0.000 0.528 221 W N 2.247 123.691 121.300 0.240 0.000 2.835 221 W HA 0.546 5.206 4.660 0.000 0.000 0.326 221 W C -0.113 176.517 176.519 0.186 0.000 1.024 221 W CA -1.592 55.862 57.345 0.182 0.000 1.267 221 W CB 1.426 30.966 29.460 0.134 0.000 1.267 221 W HN 0.940 nan 8.180 nan 0.000 0.412 222 G N 4.905 114.054 108.800 0.582 0.000 2.621 222 G HA2 0.328 4.288 3.960 0.000 0.000 0.306 222 G HA3 0.328 4.288 3.960 0.000 0.000 0.306 222 G C 0.475 175.599 174.900 0.374 0.000 0.893 222 G CA -0.286 45.048 45.100 0.390 0.000 1.486 222 G HN 0.517 nan 8.290 nan 0.000 0.477 223 M N 2.204 121.928 119.600 0.206 0.000 2.514 223 M HA 0.130 4.610 4.480 0.000 0.000 0.258 223 M C 2.184 178.526 176.300 0.071 0.000 1.119 223 M CA 0.645 55.996 55.300 0.086 0.000 1.111 223 M CB 0.743 33.233 32.600 -0.183 0.000 1.390 223 M HN 0.486 nan 8.290 nan 0.000 0.475 224 G N 0.418 109.255 108.800 0.062 0.000 3.327 224 G HA2 0.327 4.287 3.960 0.000 0.000 0.240 224 G HA3 0.327 4.287 3.960 0.000 0.000 0.240 224 G C -0.281 174.651 174.900 0.054 0.000 1.222 224 G CA 0.032 45.153 45.100 0.034 0.000 0.871 224 G HN 0.222 nan 8.290 nan 0.000 0.525 225 V N -0.544 119.426 119.914 0.093 0.000 3.007 225 V HA 0.790 4.910 4.120 0.000 0.000 0.311 225 V C -1.094 175.064 176.094 0.106 0.000 1.120 225 V CA -0.474 61.885 62.300 0.098 0.000 0.980 225 V CB 2.734 34.635 31.823 0.130 0.000 1.033 225 V HN 0.052 nan 8.190 nan 0.000 0.429 226 T N 5.836 120.443 114.554 0.088 0.000 2.881 226 T HA 0.580 4.930 4.350 0.000 0.000 0.291 226 T C -2.488 172.259 174.700 0.079 0.000 0.990 226 T CA -0.601 61.548 62.100 0.082 0.000 0.976 226 T CB 1.459 70.364 68.868 0.061 0.000 0.970 226 T HN 0.847 nan 8.240 nan 0.000 0.438 227 P HA 0.282 nan 4.420 nan 0.000 0.274 227 P C -0.746 176.619 177.300 0.109 0.000 1.256 227 P CA -0.659 62.493 63.100 0.085 0.000 0.795 227 P CB 0.874 32.614 31.700 0.067 0.000 1.038 228 Q N -0.295 119.574 119.800 0.115 0.000 2.288 228 Q HA 0.403 4.743 4.340 0.000 0.000 0.254 228 Q C -0.378 175.651 176.000 0.047 0.000 0.932 228 Q CA -0.576 55.325 55.803 0.164 0.000 0.902 228 Q CB 1.640 30.558 28.738 0.301 0.000 1.203 228 Q HN 0.260 nan 8.270 nan 0.000 0.415 229 V N 1.696 121.638 119.914 0.047 0.000 2.630 229 V HA 0.844 4.964 4.120 0.000 0.000 0.305 229 V C -0.323 175.640 176.094 -0.217 0.000 1.046 229 V CA -0.267 61.921 62.300 -0.186 0.000 0.934 229 V CB 1.667 33.354 31.823 -0.226 0.000 1.003 229 V HN 0.815 nan 8.190 nan 0.000 0.451 230 G N 4.573 113.117 108.800 -0.427 0.000 2.495 230 G HA2 0.661 4.621 3.960 0.000 0.000 0.318 230 G HA3 0.661 4.621 3.960 0.000 0.000 0.318 230 G C -1.915 172.806 174.900 -0.299 0.000 1.257 230 G CA -0.592 44.305 45.100 -0.339 0.000 0.962 230 G HN 0.742 nan 8.290 nan 0.000 0.483 231 W N 0.415 121.696 121.300 -0.032 0.000 3.031 231 W HA 0.663 5.323 4.660 -0.000 0.000 0.337 231 W C -1.018 175.529 176.519 0.046 0.000 1.187 231 W CA -0.883 56.476 57.345 0.022 0.000 1.166 231 W CB 2.721 32.220 29.460 0.066 0.000 1.437 231 W HN 0.448 nan 8.180 nan 0.000 0.551 232 L N 2.598 124.058 121.223 0.394 0.000 2.617 232 L HA 0.518 4.858 4.340 0.000 0.000 0.259 232 L C -0.926 176.163 176.870 0.364 0.000 0.995 232 L CA 0.052 55.073 54.840 0.301 0.000 0.899 232 L CB 1.132 43.327 42.059 0.226 0.000 1.181 232 L HN 0.328 nan 8.230 nan 0.000 0.437 233 T N 2.780 117.455 114.554 0.202 0.000 2.823 233 T HA 0.970 5.320 4.350 0.000 0.000 0.279 233 T C 0.162 174.749 174.700 -0.188 0.000 0.998 233 T CA 0.052 62.175 62.100 0.039 0.000 0.994 233 T CB 1.776 70.684 68.868 0.067 0.000 0.960 233 T HN 0.889 nan 8.240 nan 0.000 0.448 234 G N 1.301 109.744 108.800 -0.595 0.000 2.498 234 G HA2 0.533 4.493 3.960 0.000 0.000 0.181 234 G HA3 0.533 4.493 3.960 0.000 0.000 0.181 234 G C -2.363 172.204 174.900 -0.555 0.000 1.169 234 G CA -0.335 44.446 45.100 -0.531 0.000 0.992 234 G HN 0.918 nan 8.290 nan 0.000 0.490 235 W N -1.343 119.701 121.300 -0.426 0.000 3.059 235 W HA 0.724 5.384 4.660 0.000 0.000 0.329 235 W C -1.617 175.105 176.519 0.340 0.000 1.246 235 W CA -1.243 56.080 57.345 -0.036 0.000 1.190 235 W CB 0.910 30.347 29.460 -0.039 0.000 1.423 235 W HN 0.515 nan 8.180 nan 0.000 0.571 236 V N 1.829 122.081 119.914 0.563 0.000 2.483 236 V HA 0.390 4.511 4.120 0.000 0.000 0.295 236 V C -0.530 175.816 176.094 0.421 0.000 1.035 236 V CA -0.718 61.813 62.300 0.386 0.000 0.896 236 V CB 1.515 33.514 31.823 0.293 0.000 0.986 236 V HN 0.617 nan 8.190 nan 0.000 0.447 237 E N 3.458 123.869 120.200 0.353 0.000 2.102 237 E HA 0.359 4.709 4.350 0.000 0.000 0.263 237 E C -0.659 176.055 176.600 0.191 0.000 0.894 237 E CA -0.462 56.129 56.400 0.319 0.000 0.746 237 E CB 1.001 30.940 29.700 0.399 0.000 1.129 237 E HN 0.689 nan 8.360 nan 0.000 0.416 238 Q N 1.810 121.701 119.800 0.151 0.000 2.312 238 Q HA 0.286 4.626 4.340 0.000 0.000 0.236 238 Q C 1.123 177.172 176.000 0.081 0.000 0.965 238 Q CA 0.038 55.901 55.803 0.100 0.000 0.894 238 Q CB 1.382 30.173 28.738 0.089 0.000 1.225 238 Q HN 0.731 nan 8.270 nan 0.000 0.478 239 A N 2.655 125.509 122.820 0.057 0.000 1.896 239 A HA -0.337 3.983 4.320 0.000 0.000 0.220 239 A C 1.526 179.138 177.584 0.046 0.000 1.206 239 A CA 2.501 54.565 52.037 0.046 0.000 0.647 239 A CB -1.129 17.890 19.000 0.031 0.000 0.828 239 A HN 0.975 nan 8.150 nan 0.000 0.455 240 N N -0.921 117.806 118.700 0.045 0.000 2.635 240 N HA 0.225 4.965 4.740 0.000 0.000 0.191 240 N C 1.056 176.595 175.510 0.048 0.000 1.155 240 N CA 1.622 54.697 53.050 0.041 0.000 0.927 240 N CB -0.542 37.969 38.487 0.039 0.000 0.976 240 N HN 1.072 nan 8.380 nan 0.000 0.448 241 G N -0.705 108.131 108.800 0.059 0.000 2.199 241 G HA2 -0.394 3.566 3.960 0.000 0.000 0.254 241 G HA3 -0.394 3.566 3.960 0.000 0.000 0.254 241 G C 0.023 174.965 174.900 0.070 0.000 0.982 241 G CA 0.335 45.471 45.100 0.061 0.000 0.632 241 G HN 0.711 nan 8.290 nan 0.000 0.529 242 K N 1.070 121.519 120.400 0.081 0.000 2.326 242 K HA 0.464 4.784 4.320 0.000 0.000 0.275 242 K C 0.010 176.687 176.600 0.128 0.000 1.018 242 K CA -0.034 56.313 56.287 0.100 0.000 0.962 242 K CB 0.210 32.766 32.500 0.093 0.000 0.953 242 K HN 0.228 nan 8.250 nan 0.000 0.475 243 K N 4.555 125.039 120.400 0.139 0.000 2.274 243 K HA 0.384 4.704 4.320 0.000 0.000 0.262 243 K C -0.728 175.999 176.600 0.212 0.000 0.961 243 K CA -0.440 55.934 56.287 0.146 0.000 0.833 243 K CB 1.511 33.919 32.500 -0.154 0.000 1.102 243 K HN 0.475 nan 8.250 nan 0.000 0.436 244 I N 5.185 125.927 120.570 0.287 0.000 2.405 244 I HA 0.250 4.420 4.170 0.000 0.000 0.280 244 I C -2.364 173.995 176.117 0.404 0.000 1.027 244 I CA -2.471 59.007 61.300 0.296 0.000 1.161 244 I CB 1.323 39.480 38.000 0.263 0.000 1.300 244 I HN 0.257 nan 8.210 nan 0.000 0.463 245 P HA 0.263 nan 4.420 nan 0.000 0.272 245 P C -0.954 176.561 177.300 0.358 0.000 1.223 245 P CA 0.085 63.364 63.100 0.297 0.000 0.784 245 P CB 0.492 32.303 31.700 0.184 0.000 0.923 246 F N -2.147 117.970 119.950 0.277 0.000 2.713 246 F HA 0.768 5.295 4.527 -0.000 0.000 0.311 246 F C -1.173 174.779 175.800 0.252 0.000 1.141 246 F CA -1.087 57.058 58.000 0.240 0.000 0.939 246 F CB 1.114 40.243 39.000 0.216 0.000 1.325 246 F HN 0.196 nan 8.300 nan 0.000 0.453 247 S N 2.277 118.280 115.700 0.504 0.000 2.706 247 S HA 0.574 5.044 4.470 0.000 0.000 0.270 247 S C -1.863 173.016 174.600 0.465 0.000 1.163 247 S CA -0.543 57.924 58.200 0.446 0.000 1.042 247 S CB 0.920 64.343 63.200 0.372 0.000 1.079 247 S HN 1.025 nan 8.310 nan 0.000 0.474 248 L N 5.248 126.753 121.223 0.469 0.000 2.307 248 L HA 0.711 5.051 4.340 0.000 0.000 0.282 248 L C -0.478 176.518 176.870 0.209 0.000 1.051 248 L CA -0.241 54.797 54.840 0.331 0.000 0.804 248 L CB 1.000 43.211 42.059 0.253 0.000 1.197 248 L HN 0.706 nan 8.230 nan 0.000 0.431 249 N N 6.702 125.414 118.700 0.020 0.000 2.454 249 N HA 0.494 5.234 4.740 0.000 0.000 0.291 249 N C -1.783 173.540 175.510 -0.311 0.000 1.079 249 N CA -0.483 52.323 53.050 -0.405 0.000 0.893 249 N CB 1.727 39.771 38.487 -0.739 0.000 1.512 249 N HN 0.812 nan 8.380 nan 0.000 0.497 250 L N -0.033 120.972 121.223 -0.362 0.000 2.403 250 L HA 0.694 5.034 4.340 0.000 0.000 0.253 250 L C -0.669 176.010 176.870 -0.317 0.000 1.045 250 L CA -0.865 53.843 54.840 -0.220 0.000 0.845 250 L CB 2.072 44.129 42.059 -0.004 0.000 1.447 250 L HN 0.417 nan 8.230 nan 0.000 0.411 251 E N 1.900 121.977 120.200 -0.205 0.000 2.194 251 E HA 0.329 4.679 4.350 0.000 0.000 0.284 251 E C -0.924 175.566 176.600 -0.183 0.000 1.035 251 E CA -0.825 55.469 56.400 -0.177 0.000 0.836 251 E CB 1.010 30.657 29.700 -0.089 0.000 1.070 251 E HN 0.461 nan 8.360 nan 0.000 0.401 252 M N 3.692 123.154 119.600 -0.231 0.000 2.216 252 M HA 0.289 4.769 4.480 0.000 0.000 0.356 252 M C -0.356 175.905 176.300 -0.066 0.000 1.205 252 M CA 0.107 55.224 55.300 -0.304 0.000 1.122 252 M CB 1.025 33.203 32.600 -0.704 0.000 1.571 252 M HN 0.392 nan 8.290 nan 0.000 0.464 253 K N 1.092 121.471 120.400 -0.036 0.000 2.328 253 K HA 0.479 4.799 4.320 0.000 0.000 0.246 253 K C -0.689 175.982 176.600 0.119 0.000 0.955 253 K CA -1.019 55.298 56.287 0.050 0.000 0.817 253 K CB 1.522 34.031 32.500 0.015 0.000 1.208 253 K HN 0.365 nan 8.250 nan 0.000 0.432 254 E N 0.239 120.514 120.200 0.126 0.000 2.414 254 E HA 0.144 4.494 4.350 0.000 0.000 0.263 254 E C 0.886 177.547 176.600 0.100 0.000 1.000 254 E CA 1.386 57.867 56.400 0.135 0.000 0.914 254 E CB 0.339 30.095 29.700 0.093 0.000 0.948 254 E HN 0.798 nan 8.360 nan 0.000 0.444 255 G N 2.216 111.085 108.800 0.114 0.000 2.141 255 G HA2 -0.321 3.639 3.960 0.000 0.000 0.242 255 G HA3 -0.321 3.639 3.960 0.000 0.000 0.242 255 G C 0.133 175.077 174.900 0.073 0.000 0.982 255 G CA 0.262 45.409 45.100 0.078 0.000 0.662 255 G HN 0.450 nan 8.290 nan 0.000 0.527 256 M N 1.646 121.309 119.600 0.105 0.000 2.336 256 M HA 0.624 5.104 4.480 0.000 0.000 0.342 256 M C 0.598 176.950 176.300 0.086 0.000 1.128 256 M CA -0.517 54.805 55.300 0.037 0.000 1.016 256 M CB 1.525 34.094 32.600 -0.050 0.000 1.665 256 M HN 0.252 nan 8.290 nan 0.000 0.445 257 S N 2.580 118.293 115.700 0.021 0.000 2.565 257 S HA 0.377 4.847 4.470 0.000 0.000 0.274 257 S C 1.200 175.793 174.600 -0.012 0.000 1.309 257 S CA -0.042 58.190 58.200 0.053 0.000 1.043 257 S CB 1.204 64.410 63.200 0.009 0.000 0.939 257 S HN 0.919 nan 8.310 nan 0.000 0.504 258 G N 2.332 111.208 108.800 0.127 0.000 2.432 258 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 258 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 258 G C 1.518 176.390 174.900 -0.046 0.000 1.135 258 G CA 0.900 46.040 45.100 0.068 0.000 0.767 258 G HN 1.026 nan 8.290 nan 0.000 0.550 259 S N 0.095 115.772 115.700 -0.040 0.000 2.595 259 S HA 0.023 4.493 4.470 0.000 0.000 0.235 259 S C 2.091 176.595 174.600 -0.161 0.000 0.974 259 S CA 0.663 58.810 58.200 -0.089 0.000 0.942 259 S CB -0.087 63.078 63.200 -0.058 0.000 0.766 259 S HN 0.176 nan 8.310 nan 0.000 0.536 260 I N 2.103 122.571 120.570 -0.171 0.000 2.394 260 I HA -0.004 4.166 4.170 0.000 0.000 0.251 260 I C 2.413 178.363 176.117 -0.278 0.000 1.136 260 I CA 0.870 62.041 61.300 -0.216 0.000 1.425 260 I CB -0.246 37.631 38.000 -0.204 0.000 1.079 260 I HN 0.184 nan 8.210 nan 0.000 0.425 261 R N 0.118 120.463 120.500 -0.258 0.000 2.081 261 R HA -0.142 4.198 4.340 0.000 0.000 0.235 261 R C 1.945 178.051 176.300 -0.323 0.000 1.131 261 R CA 1.884 57.834 56.100 -0.250 0.000 0.960 261 R CB -0.554 29.648 30.300 -0.163 0.000 0.856 261 R HN 0.410 nan 8.270 nan 0.000 0.436 262 N N 0.465 118.935 118.700 -0.382 0.000 2.171 262 N HA -0.121 4.619 4.740 0.000 0.000 0.184 262 N C 1.410 176.324 175.510 -0.993 0.000 1.021 262 N CA 1.157 53.766 53.050 -0.736 0.000 0.854 262 N CB -0.001 38.151 38.487 -0.559 0.000 0.994 262 N HN 0.294 nan 8.380 nan 0.000 0.426 263 E N 0.508 120.379 120.200 -0.549 0.000 2.051 263 E HA -0.104 4.246 4.350 0.000 0.000 0.192 263 E C 1.780 178.124 176.600 -0.425 0.000 0.991 263 E CA 0.844 57.003 56.400 -0.402 0.000 0.799 263 E CB -0.159 29.382 29.700 -0.265 0.000 0.748 263 E HN 0.376 nan 8.360 nan 0.000 0.449 264 I N 1.106 121.412 120.570 -0.440 0.000 2.315 264 I HA -0.222 3.948 4.170 0.000 0.000 0.248 264 I C 2.326 178.223 176.117 -0.367 0.000 1.117 264 I CA 1.010 62.035 61.300 -0.458 0.000 1.404 264 I CB -0.321 37.312 38.000 -0.612 0.000 1.071 264 I HN 0.108 nan 8.210 nan 0.000 0.419 265 T N 0.006 114.326 114.554 -0.390 0.000 2.737 265 T HA -0.170 4.180 4.350 0.000 0.000 0.265 265 T C 1.785 176.353 174.700 -0.220 0.000 1.038 265 T CA 1.436 63.345 62.100 -0.320 0.000 1.144 265 T CB -0.432 68.215 68.868 -0.369 0.000 0.866 265 T HN 0.343 nan 8.240 nan 0.000 0.434 266 Y N 1.458 121.606 120.300 -0.253 0.000 2.145 266 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 266 Y C 2.717 178.481 175.900 -0.226 0.000 1.145 266 Y CA 0.547 58.511 58.100 -0.227 0.000 1.148 266 Y CB -0.166 38.182 38.460 -0.188 0.000 0.981 266 Y HN 0.134 nan 8.280 nan 0.000 0.507 267 K N 0.039 120.341 120.400 -0.165 0.000 2.097 267 K HA -0.137 4.183 4.320 0.000 0.000 0.206 267 K C 2.261 178.800 176.600 -0.102 0.000 1.049 267 K CA 1.531 57.625 56.287 -0.323 0.000 0.933 267 K CB -0.236 31.716 32.500 -0.914 0.000 0.717 267 K HN 0.135 nan 8.250 nan 0.000 0.442 268 S N 1.257 116.951 115.700 -0.011 0.000 2.355 268 S HA -0.098 4.372 4.470 0.000 0.000 0.222 268 S C 1.843 176.434 174.600 -0.015 0.000 1.031 268 S CA 0.899 59.169 58.200 0.117 0.000 0.993 268 S CB -0.173 63.081 63.200 0.090 0.000 0.859 268 S HN 0.079 nan 8.310 nan 0.000 0.453 269 L N 1.825 123.006 121.223 -0.070 0.000 2.042 269 L HA -0.078 4.262 4.340 0.000 0.000 0.210 269 L C 2.458 179.302 176.870 -0.043 0.000 1.076 269 L CA 1.722 56.512 54.840 -0.083 0.000 0.749 269 L CB -0.972 41.009 42.059 -0.129 0.000 0.893 269 L HN 0.420 nan 8.230 nan 0.000 0.432 270 E N -0.866 119.319 120.200 -0.026 0.000 2.072 270 E HA -0.231 4.119 4.350 0.000 0.000 0.190 270 E C 2.070 178.689 176.600 0.031 0.000 0.982 270 E CA 0.923 57.320 56.400 -0.006 0.000 0.803 270 E CB -0.191 29.498 29.700 -0.018 0.000 0.755 270 E HN 0.486 nan 8.360 nan 0.000 0.453 271 N N 0.765 119.504 118.700 0.065 0.000 2.223 271 N HA -0.160 4.580 4.740 0.000 0.000 0.185 271 N C 1.722 177.282 175.510 0.083 0.000 1.016 271 N CA 0.879 54.006 53.050 0.128 0.000 0.863 271 N CB -0.032 38.584 38.487 0.216 0.000 0.983 271 N HN 0.285 nan 8.380 nan 0.000 0.429 272 L N -0.382 120.794 121.223 -0.078 0.000 2.591 272 L HA 0.177 4.518 4.340 0.000 0.000 0.228 272 L C 1.330 178.149 176.870 -0.084 0.000 1.133 272 L CA 0.444 55.133 54.840 -0.252 0.000 0.880 272 L CB -0.108 41.773 42.059 -0.296 0.000 1.033 272 L HN 0.270 nan 8.230 nan 0.000 0.450 273 G N 0.074 108.876 108.800 0.003 0.000 2.143 273 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 273 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 273 G C 0.819 175.731 174.900 0.020 0.000 0.991 273 G CA 0.285 45.406 45.100 0.034 0.000 0.689 273 G HN 0.208 nan 8.290 nan 0.000 0.522 274 I N 0.439 121.013 120.570 0.007 0.000 2.439 274 I HA 0.165 4.335 4.170 0.000 0.000 0.251 274 I C 1.893 178.026 176.117 0.027 0.000 1.139 274 I CA 1.718 63.036 61.300 0.030 0.000 1.438 274 I CB -0.909 37.112 38.000 0.036 0.000 1.085 274 I HN 0.654 nan 8.210 nan 0.000 0.427 275 I N 0.000 120.571 120.570 0.001 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 275 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494