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 3g4p_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 0.000 175.325 175.328 -0.005 0.000 0.993 32 H CA 0.000 56.059 56.048 0.019 0.000 1.023 32 H CB 0.000 29.788 29.762 0.044 0.000 1.292 33 I N 2.507 123.234 120.570 0.262 0.000 2.474 33 I HA 0.107 4.277 4.170 0.000 0.000 0.287 33 I C 0.569 176.620 176.117 -0.111 0.000 1.048 33 I CA -0.151 61.126 61.300 -0.038 0.000 1.383 33 I CB 1.173 39.042 38.000 -0.219 0.000 1.412 33 I HN 0.477 nan 8.210 nan 0.000 0.531 34 S N 3.529 119.163 115.700 -0.109 0.000 2.585 34 S HA 0.086 4.556 4.470 0.000 0.000 0.273 34 S C 1.139 175.725 174.600 -0.023 0.000 1.339 34 S CA -0.599 57.576 58.200 -0.042 0.000 1.028 34 S CB 1.587 64.772 63.200 -0.026 0.000 0.906 34 S HN 0.674 nan 8.310 nan 0.000 0.528 35 S N 0.545 116.294 115.700 0.082 0.000 2.372 35 S HA -0.263 4.207 4.470 0.000 0.000 0.227 35 S C 1.967 176.636 174.600 0.115 0.000 1.044 35 S CA 1.937 60.232 58.200 0.157 0.000 1.050 35 S CB -0.692 62.576 63.200 0.112 0.000 0.901 35 S HN 0.864 nan 8.310 nan 0.000 0.447 36 Q N 0.184 120.012 119.800 0.047 0.000 2.084 36 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 36 Q C 2.294 178.300 176.000 0.010 0.000 0.978 36 Q CA 1.782 57.603 55.803 0.030 0.000 0.844 36 Q CB -0.238 28.505 28.738 0.009 0.000 0.898 36 Q HN 0.695 nan 8.270 nan 0.000 0.426 37 Q N -0.905 118.870 119.800 -0.042 0.000 2.079 37 Q HA -0.198 4.142 4.340 0.000 0.000 0.200 37 Q C 1.673 177.622 176.000 -0.086 0.000 0.974 37 Q CA 1.580 57.330 55.803 -0.090 0.000 0.840 37 Q CB -0.053 28.592 28.738 -0.156 0.000 0.898 37 Q HN 0.621 nan 8.270 nan 0.000 0.430 38 H N 0.069 119.135 119.070 -0.007 0.000 2.319 38 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 38 H C 1.977 177.285 175.328 -0.033 0.000 1.092 38 H CA 1.772 57.791 56.048 -0.049 0.000 1.302 38 H CB 0.193 29.927 29.762 -0.046 0.000 1.373 38 H HN 0.387 nan 8.280 nan 0.000 0.497 39 E N 0.560 120.888 120.200 0.213 0.000 2.077 39 E HA -0.186 4.164 4.350 0.000 0.000 0.193 39 E C 2.132 178.773 176.600 0.068 0.000 0.989 39 E CA 0.813 57.343 56.400 0.217 0.000 0.800 39 E CB 0.044 29.858 29.700 0.190 0.000 0.746 39 E HN 0.362 nan 8.360 nan 0.000 0.452 40 K N 0.899 121.307 120.400 0.012 0.000 2.025 40 K HA -0.140 4.180 4.320 0.000 0.000 0.207 40 K C 2.230 178.756 176.600 -0.122 0.000 1.049 40 K CA 1.128 57.391 56.287 -0.039 0.000 0.933 40 K CB -0.131 32.349 32.500 -0.034 0.000 0.714 40 K HN 0.081 nan 8.250 nan 0.000 0.438 41 A N 1.458 124.176 122.820 -0.169 0.000 1.892 41 A HA -0.178 4.142 4.320 0.000 0.000 0.218 41 A C 2.100 179.209 177.584 -0.793 0.000 1.188 41 A CA 1.794 53.608 52.037 -0.371 0.000 0.631 41 A CB -0.608 18.266 19.000 -0.210 0.000 0.822 41 A HN 0.380 nan 8.150 nan 0.000 0.447 42 I N -0.813 119.474 120.570 -0.472 0.000 2.500 42 I HA -0.166 4.004 4.170 0.000 0.000 0.252 42 I C 2.429 178.501 176.117 -0.074 0.000 1.142 42 I CA 1.403 62.455 61.300 -0.414 0.000 1.451 42 I CB -0.196 37.786 38.000 -0.030 0.000 1.093 42 I HN 0.392 nan 8.210 nan 0.000 0.430 43 K N 1.353 121.744 120.400 -0.017 0.000 2.152 43 K HA -0.213 4.107 4.320 0.000 0.000 0.206 43 K C 2.273 178.909 176.600 0.061 0.000 1.048 43 K CA 1.928 58.261 56.287 0.076 0.000 0.933 43 K CB -0.051 32.458 32.500 0.015 0.000 0.721 43 K HN 0.386 nan 8.250 nan 0.000 0.447 44 S N -0.327 115.304 115.700 -0.115 0.000 2.383 44 S HA -0.152 4.318 4.470 0.000 0.000 0.227 44 S C 1.844 176.472 174.600 0.047 0.000 1.026 44 S CA 0.613 58.777 58.200 -0.061 0.000 0.981 44 S CB -0.628 62.512 63.200 -0.101 0.000 0.818 44 S HN 0.322 nan 8.310 nan 0.000 0.472 45 Y N 1.447 121.761 120.300 0.024 0.000 2.114 45 Y HA -0.046 4.504 4.550 0.000 0.000 0.282 45 Y C 2.156 177.966 175.900 -0.151 0.000 1.165 45 Y CA 0.365 58.397 58.100 -0.113 0.000 1.148 45 Y CB -1.515 36.798 38.460 -0.245 0.000 0.972 45 Y HN 0.292 nan 8.280 nan 0.000 0.504 46 F N 0.223 120.232 119.950 0.100 0.000 2.146 46 F HA -0.162 4.365 4.527 0.000 0.000 0.298 46 F C 2.149 177.952 175.800 0.005 0.000 1.096 46 F CA 1.430 59.445 58.000 0.025 0.000 1.275 46 F CB -0.448 38.552 39.000 -0.000 0.000 1.008 46 F HN -0.008 nan 8.300 nan 0.000 0.480 47 D N 0.255 120.770 120.400 0.193 0.000 2.117 47 D HA -0.156 4.484 4.640 0.000 0.000 0.197 47 D C 2.048 178.388 176.300 0.067 0.000 0.987 47 D CA 1.230 55.289 54.000 0.098 0.000 0.829 47 D CB -0.403 40.435 40.800 0.063 0.000 0.961 47 D HN 0.371 nan 8.370 nan 0.000 0.460 48 E N 0.306 120.547 120.200 0.067 0.000 2.153 48 E HA -0.076 4.274 4.350 0.000 0.000 0.194 48 E C 1.739 178.350 176.600 0.018 0.000 0.988 48 E CA 0.891 57.316 56.400 0.042 0.000 0.811 48 E CB 0.007 29.739 29.700 0.052 0.000 0.746 48 E HN 0.159 nan 8.360 nan 0.000 0.466 49 A N 0.393 123.219 122.820 0.011 0.000 2.238 49 A HA -0.074 4.246 4.320 0.000 0.000 0.208 49 A C 0.431 178.014 177.584 -0.001 0.000 1.177 49 A CA 0.158 52.183 52.037 -0.019 0.000 0.804 49 A CB -0.197 18.765 19.000 -0.063 0.000 0.823 49 A HN 0.230 nan 8.150 nan 0.000 0.482 50 Q N -0.644 119.168 119.800 0.020 0.000 2.453 50 Q HA -0.176 4.164 4.340 0.000 0.000 0.294 50 Q C 0.174 176.183 176.000 0.015 0.000 1.295 50 Q CA 1.037 56.851 55.803 0.018 0.000 0.853 50 Q CB -2.197 26.546 28.738 0.009 0.000 1.193 50 Q HN 0.573 nan 8.270 nan 0.000 0.461 51 T N -1.076 113.499 114.554 0.035 0.000 2.831 51 T HA 0.561 4.911 4.350 0.000 0.000 0.287 51 T C -1.362 173.370 174.700 0.052 0.000 1.070 51 T CA -0.673 61.444 62.100 0.029 0.000 1.010 51 T CB 1.560 70.432 68.868 0.006 0.000 1.264 51 T HN 0.130 nan 8.240 nan 0.000 0.532 52 Q N 0.044 119.848 119.800 0.007 0.000 2.333 52 Q HA 0.755 5.095 4.340 0.000 0.000 0.267 52 Q C -0.187 175.749 176.000 -0.107 0.000 1.012 52 Q CA -0.592 55.182 55.803 -0.047 0.000 0.824 52 Q CB 2.090 30.794 28.738 -0.057 0.000 1.290 52 Q HN 0.968 nan 8.270 nan 0.000 0.449 53 G N -0.283 108.344 108.800 -0.288 0.000 2.576 53 G HA2 0.593 4.553 3.960 0.000 0.000 0.290 53 G HA3 0.593 4.553 3.960 0.000 0.000 0.290 53 G C -1.909 172.487 174.900 -0.840 0.000 1.442 53 G CA -0.534 44.312 45.100 -0.423 0.000 0.792 53 G HN 0.482 nan 8.290 nan 0.000 0.491 54 V N 0.239 119.825 119.914 -0.548 0.000 2.962 54 V HA 0.841 4.961 4.120 0.000 0.000 0.313 54 V C -1.080 174.987 176.094 -0.046 0.000 1.099 54 V CA -1.022 61.036 62.300 -0.402 0.000 0.971 54 V CB 1.847 33.554 31.823 -0.194 0.000 1.028 54 V HN 0.901 nan 8.190 nan 0.000 0.430 55 I N 5.866 126.524 120.570 0.147 0.000 2.436 55 I HA 0.579 4.749 4.170 0.000 0.000 0.289 55 I C -1.013 175.273 176.117 0.281 0.000 1.010 55 I CA -0.665 60.822 61.300 0.311 0.000 1.098 55 I CB 1.480 39.731 38.000 0.418 0.000 1.266 55 I HN 0.595 nan 8.210 nan 0.000 0.434 56 I N 8.072 128.804 120.570 0.269 0.000 2.336 56 I HA 0.375 4.545 4.170 0.000 0.000 0.292 56 I C -0.457 175.843 176.117 0.306 0.000 0.991 56 I CA -0.708 60.733 61.300 0.234 0.000 1.227 56 I CB 1.319 39.426 38.000 0.180 0.000 1.366 56 I HN 0.356 nan 8.210 nan 0.000 0.466 57 I N 5.906 126.651 120.570 0.292 0.000 2.493 57 I HA 0.424 4.594 4.170 0.000 0.000 0.298 57 I C -0.167 176.078 176.117 0.213 0.000 0.998 57 I CA -0.736 60.744 61.300 0.299 0.000 1.137 57 I CB 1.605 39.798 38.000 0.321 0.000 1.310 57 I HN 0.581 nan 8.210 nan 0.000 0.445 58 K N 4.758 125.279 120.400 0.202 0.000 2.397 58 K HA 0.480 4.800 4.320 0.000 0.000 0.253 58 K C -0.968 175.714 176.600 0.136 0.000 0.932 58 K CA -0.424 55.949 56.287 0.143 0.000 0.795 58 K CB 1.756 34.331 32.500 0.126 0.000 1.159 58 K HN 0.594 nan 8.250 nan 0.000 0.424 59 E N 2.871 123.130 120.200 0.098 0.000 2.220 59 E HA 0.234 4.584 4.350 0.000 0.000 0.256 59 E C 0.219 176.845 176.600 0.044 0.000 0.881 59 E CA -0.304 56.145 56.400 0.082 0.000 0.766 59 E CB 1.659 31.406 29.700 0.077 0.000 1.187 59 E HN 0.967 nan 8.360 nan 0.000 0.419 60 G N 4.163 112.979 108.800 0.026 0.000 2.665 60 G HA2 -0.433 3.527 3.960 0.000 0.000 0.326 60 G HA3 -0.433 3.527 3.960 0.000 0.000 0.326 60 G C 0.840 175.723 174.900 -0.028 0.000 1.231 60 G CA 0.959 46.044 45.100 -0.025 0.000 0.992 60 G HN 0.545 nan 8.290 nan 0.000 0.549 61 K N 0.909 121.296 120.400 -0.023 0.000 2.393 61 K HA 0.163 4.483 4.320 0.000 0.000 0.193 61 K C 0.657 177.259 176.600 0.003 0.000 1.026 61 K CA 0.254 56.531 56.287 -0.018 0.000 1.064 61 K CB 0.105 32.591 32.500 -0.024 0.000 0.833 61 K HN 0.347 nan 8.250 nan 0.000 0.521 62 N N 0.987 119.696 118.700 0.015 0.000 2.426 62 N HA 0.179 4.919 4.740 0.000 0.000 0.275 62 N C -1.180 174.352 175.510 0.037 0.000 1.019 62 N CA -0.301 52.761 53.050 0.021 0.000 0.941 62 N CB 0.629 39.128 38.487 0.019 0.000 1.123 62 N HN -0.070 nan 8.380 nan 0.000 0.486 63 L N 2.082 123.323 121.223 0.029 0.000 2.292 63 L HA 0.412 4.752 4.340 0.000 0.000 0.284 63 L C -0.005 176.869 176.870 0.007 0.000 1.065 63 L CA -0.423 54.440 54.840 0.038 0.000 0.806 63 L CB 1.293 43.371 42.059 0.033 0.000 1.175 63 L HN 0.474 nan 8.230 nan 0.000 0.431 64 S N 1.000 116.706 115.700 0.011 0.000 2.519 64 S HA 0.467 4.937 4.470 0.000 0.000 0.309 64 S C -0.335 174.133 174.600 -0.219 0.000 1.100 64 S CA -0.601 57.523 58.200 -0.127 0.000 1.059 64 S CB 1.788 64.965 63.200 -0.038 0.000 1.008 64 S HN 0.536 nan 8.310 nan 0.000 0.478 65 T N 3.892 118.233 114.554 -0.356 0.000 2.767 65 T HA 0.606 4.956 4.350 0.000 0.000 0.284 65 T C -1.155 173.258 174.700 -0.477 0.000 0.973 65 T CA -0.139 61.795 62.100 -0.277 0.000 0.996 65 T CB 0.268 69.046 68.868 -0.149 0.000 0.927 65 T HN 0.450 nan 8.240 nan 0.000 0.456 66 Y N 0.553 120.860 120.300 0.013 0.000 2.638 66 Y HA 0.761 5.311 4.550 0.000 0.000 0.339 66 Y C 0.769 176.626 175.900 -0.071 0.000 1.084 66 Y CA -0.331 57.775 58.100 0.010 0.000 1.068 66 Y CB 2.163 40.670 38.460 0.079 0.000 1.294 66 Y HN 1.040 nan 8.280 nan 0.000 0.480 67 G N 1.202 110.059 108.800 0.096 0.000 2.362 67 G HA2 -0.112 3.848 3.960 0.000 0.000 0.517 67 G HA3 -0.112 3.848 3.960 0.000 0.000 0.517 67 G C -0.707 174.034 174.900 -0.266 0.000 1.256 67 G CA -0.329 44.574 45.100 -0.328 0.000 1.027 67 G HN 1.019 nan 8.290 nan 0.000 0.491 68 N N -0.189 118.260 118.700 -0.418 0.000 2.203 68 N HA 0.558 5.298 4.740 0.000 0.000 0.207 68 N C 0.405 175.805 175.510 -0.184 0.000 1.130 68 N CA 1.053 53.991 53.050 -0.187 0.000 0.861 68 N CB 1.112 39.558 38.487 -0.068 0.000 1.005 68 N HN 1.841 nan 8.380 nan 0.000 0.507 69 A N 0.560 123.229 122.820 -0.252 0.000 3.158 69 A HA 0.365 4.685 4.320 0.000 0.000 0.302 69 A C 0.670 178.162 177.584 -0.154 0.000 1.162 69 A CA -0.574 51.366 52.037 -0.162 0.000 0.824 69 A CB -0.437 18.482 19.000 -0.136 0.000 1.322 69 A HN 0.128 nan 8.150 nan 0.000 0.510 70 L N 0.487 121.635 121.223 -0.124 0.000 2.129 70 L HA -0.238 4.102 4.340 0.000 0.000 0.212 70 L C 2.782 179.616 176.870 -0.061 0.000 1.087 70 L CA 1.852 56.633 54.840 -0.097 0.000 0.757 70 L CB -0.466 41.542 42.059 -0.084 0.000 0.896 70 L HN 0.725 nan 8.230 nan 0.000 0.434 71 A N 0.066 122.859 122.820 -0.045 0.000 2.172 71 A HA -0.142 4.178 4.320 0.000 0.000 0.216 71 A C 2.226 179.814 177.584 0.007 0.000 1.154 71 A CA 0.815 52.840 52.037 -0.020 0.000 0.701 71 A CB -0.488 18.502 19.000 -0.018 0.000 0.789 71 A HN 0.365 nan 8.150 nan 0.000 0.465 72 R N -0.400 120.106 120.500 0.009 0.000 2.293 72 R HA -0.063 4.277 4.340 0.000 0.000 0.219 72 R C 2.095 178.458 176.300 0.107 0.000 1.091 72 R CA 0.757 56.907 56.100 0.085 0.000 1.004 72 R CB -0.371 29.926 30.300 -0.005 0.000 0.865 72 R HN 0.528 nan 8.270 nan 0.000 0.469 73 A N 1.121 123.970 122.820 0.048 0.000 1.968 73 A HA -0.108 4.212 4.320 0.000 0.000 0.217 73 A C 1.091 178.731 177.584 0.094 0.000 1.169 73 A CA 1.197 53.272 52.037 0.062 0.000 0.638 73 A CB -0.019 18.995 19.000 0.024 0.000 0.812 73 A HN 0.314 nan 8.150 nan 0.000 0.446 74 N N -0.956 117.786 118.700 0.069 0.000 2.351 74 N HA 0.172 4.912 4.740 0.000 0.000 0.254 74 N C -0.740 174.791 175.510 0.034 0.000 1.241 74 N CA -0.115 52.971 53.050 0.058 0.000 0.883 74 N CB 0.707 39.210 38.487 0.027 0.000 1.202 74 N HN 0.270 nan 8.380 nan 0.000 0.512 75 K N 0.945 121.369 120.400 0.041 0.000 2.174 75 K HA 0.225 4.545 4.320 0.000 0.000 0.275 75 K C -0.223 176.264 176.600 -0.188 0.000 1.015 75 K CA -0.231 55.992 56.287 -0.107 0.000 0.933 75 K CB 1.244 33.644 32.500 -0.166 0.000 1.025 75 K HN 0.161 nan 8.250 nan 0.000 0.463 76 E N 2.019 122.046 120.200 -0.289 0.000 2.259 76 E HA 0.190 4.540 4.350 0.000 0.000 0.281 76 E C -1.044 175.324 176.600 -0.387 0.000 1.027 76 E CA -0.157 56.144 56.400 -0.165 0.000 0.838 76 E CB 0.713 30.374 29.700 -0.064 0.000 1.066 76 E HN 0.330 nan 8.360 nan 0.000 0.401 77 Y N -0.412 120.027 120.300 0.231 0.000 2.638 77 Y HA 0.297 4.847 4.550 0.000 0.000 0.339 77 Y C -0.064 176.054 175.900 0.364 0.000 1.084 77 Y CA -1.380 56.872 58.100 0.254 0.000 1.068 77 Y CB 0.873 39.457 38.460 0.208 0.000 1.294 77 Y HN 0.285 nan 8.280 nan 0.000 0.480 78 V N 0.050 120.273 119.914 0.515 0.000 2.775 78 V HA 0.256 4.376 4.120 0.000 0.000 0.299 78 V C -2.070 174.359 176.094 0.560 0.000 1.062 78 V CA -1.514 61.029 62.300 0.406 0.000 1.063 78 V CB 1.054 33.051 31.823 0.290 0.000 0.994 78 V HN 0.706 nan 8.190 nan 0.000 0.483 79 P HA -0.011 nan 4.420 nan 0.000 0.221 79 P C 1.000 178.379 177.300 0.132 0.000 1.150 79 P CA 1.864 64.995 63.100 0.052 0.000 0.800 79 P CB 0.004 31.814 31.700 0.184 0.000 0.787 80 A N 0.171 123.203 122.820 0.354 0.000 5.578 80 A HA -0.296 4.024 4.320 0.000 0.000 0.312 80 A C 1.903 179.730 177.584 0.405 0.000 1.861 80 A CA 2.101 54.383 52.037 0.408 0.000 0.719 80 A CB -2.386 16.876 19.000 0.436 0.000 1.323 80 A HN 0.219 nan 8.150 nan 0.000 0.387 81 S N 0.437 116.322 115.700 0.309 0.000 2.547 81 S HA -0.023 4.447 4.470 0.000 0.000 0.235 81 S C 1.969 176.554 174.600 -0.024 0.000 0.980 81 S CA 1.961 60.245 58.200 0.139 0.000 0.941 81 S CB -0.879 62.386 63.200 0.109 0.000 0.763 81 S HN 1.603 nan 8.310 nan 0.000 0.532 82 T N 0.498 115.043 114.554 -0.015 0.000 2.685 82 T HA -0.188 4.162 4.350 0.000 0.000 0.268 82 T C 0.788 175.380 174.700 -0.181 0.000 1.034 82 T CA 0.764 62.783 62.100 -0.134 0.000 1.149 82 T CB -0.806 67.871 68.868 -0.319 0.000 0.860 82 T HN 0.279 nan 8.240 nan 0.000 0.449 86 L N 1.659 122.479 121.223 -0.672 0.000 2.179 86 L HA 0.142 4.482 4.340 0.000 0.000 0.208 86 L C 1.722 178.081 176.870 -0.851 0.000 1.096 86 L CA 1.972 56.388 54.840 -0.707 0.000 0.779 86 L CB -0.618 40.822 42.059 -1.032 0.000 0.922 86 L HN 0.338 nan 8.230 nan 0.000 0.443 87 N N 0.307 118.296 118.700 -1.186 0.000 2.142 87 N HA -0.137 4.603 4.740 0.000 0.000 0.186 87 N C 1.823 177.104 175.510 -0.382 0.000 1.023 87 N CA 1.513 54.087 53.050 -0.795 0.000 0.852 87 N CB -0.092 37.898 38.487 -0.828 0.000 0.998 87 N HN 0.453 nan 8.380 nan 0.000 0.424 88 A N 1.108 123.752 122.820 -0.292 0.000 1.908 88 A HA -0.092 4.228 4.320 0.000 0.000 0.218 88 A C 2.509 179.925 177.584 -0.280 0.000 1.181 88 A CA 1.183 53.127 52.037 -0.155 0.000 0.627 88 A CB -0.862 18.092 19.000 -0.076 0.000 0.818 88 A HN 0.359 nan 8.150 nan 0.000 0.445 89 L N -0.663 120.300 121.223 -0.433 0.000 2.012 89 L HA -0.205 4.135 4.340 0.000 0.000 0.210 89 L C 2.535 179.002 176.870 -0.672 0.000 1.073 89 L CA 1.527 55.935 54.840 -0.719 0.000 0.748 89 L CB -0.536 40.808 42.059 -1.192 0.000 0.891 89 L HN 0.378 nan 8.230 nan 0.000 0.431 90 I N -0.362 119.932 120.570 -0.461 0.000 2.226 90 I HA -0.208 3.962 4.170 0.000 0.000 0.245 90 I C 2.610 178.667 176.117 -0.099 0.000 1.100 90 I CA 1.419 62.631 61.300 -0.146 0.000 1.374 90 I CB -0.833 37.142 38.000 -0.041 0.000 1.057 90 I HN 0.299 nan 8.210 nan 0.000 0.413 91 G N 1.062 109.785 108.800 -0.129 0.000 2.421 91 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 91 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 91 G C 1.701 176.545 174.900 -0.092 0.000 1.171 91 G CA 0.454 45.508 45.100 -0.076 0.000 0.775 91 G HN 0.255 nan 8.290 nan 0.000 0.543 92 L N 0.020 121.161 121.223 -0.137 0.000 2.046 92 L HA -0.042 4.298 4.340 0.000 0.000 0.208 92 L C 2.757 179.495 176.870 -0.221 0.000 1.077 92 L CA 1.482 56.236 54.840 -0.144 0.000 0.747 92 L CB -0.311 41.666 42.059 -0.137 0.000 0.896 92 L HN 0.251 nan 8.230 nan 0.000 0.432 93 E N 0.703 120.792 120.200 -0.184 0.000 2.047 93 E HA -0.164 4.186 4.350 0.000 0.000 0.191 93 E C 1.628 178.063 176.600 -0.275 0.000 0.987 93 E CA 1.111 57.426 56.400 -0.142 0.000 0.799 93 E CB 0.002 29.788 29.700 0.143 0.000 0.752 93 E HN 0.342 nan 8.360 nan 0.000 0.449 94 N N 0.469 119.089 118.700 -0.133 0.000 2.567 94 N HA -0.075 4.665 4.740 0.000 0.000 0.195 94 N C -0.557 174.946 175.510 -0.011 0.000 1.242 94 N CA 0.810 53.829 53.050 -0.052 0.000 0.884 94 N CB -0.223 38.287 38.487 0.039 0.000 1.007 94 N HN 0.354 nan 8.380 nan 0.000 0.450 95 H N -1.028 118.059 119.070 0.028 0.000 2.820 95 H HA -0.119 4.437 4.556 0.000 0.000 0.295 95 H C 0.609 175.947 175.328 0.016 0.000 1.187 95 H CA 0.615 56.674 56.048 0.018 0.000 1.144 95 H CB -0.786 28.986 29.762 0.017 0.000 1.354 95 H HN 0.147 nan 8.280 nan 0.000 0.395 96 K N -0.553 119.885 120.400 0.064 0.000 2.459 96 K HA 0.546 4.866 4.320 0.000 0.000 0.193 96 K C 0.876 177.513 176.600 0.061 0.000 1.030 96 K CA 0.934 57.258 56.287 0.061 0.000 1.026 96 K CB 0.838 33.372 32.500 0.057 0.000 0.809 96 K HN 0.439 nan 8.250 nan 0.000 0.504 97 A N 0.424 123.279 122.820 0.058 0.000 2.544 97 A HA 0.489 4.809 4.320 0.000 0.000 0.291 97 A C -0.779 176.839 177.584 0.057 0.000 1.055 97 A CA -0.636 51.447 52.037 0.077 0.000 0.651 97 A CB 0.865 19.997 19.000 0.220 0.000 1.296 97 A HN 0.109 nan 8.150 nan 0.000 0.431 98 T N -2.535 112.057 114.554 0.063 0.000 2.926 98 T HA 0.589 4.939 4.350 0.000 0.000 0.289 98 T C 0.990 175.727 174.700 0.061 0.000 1.054 98 T CA 0.312 62.441 62.100 0.049 0.000 1.015 98 T CB 1.117 70.008 68.868 0.039 0.000 1.167 98 T HN 1.661 nan 8.240 nan 0.000 0.526 99 T N -1.140 113.436 114.554 0.037 0.000 3.098 99 T HA -0.047 4.303 4.350 0.000 0.000 0.266 99 T C 0.943 175.670 174.700 0.046 0.000 1.145 99 T CA 1.050 63.171 62.100 0.034 0.000 1.092 99 T CB -0.781 68.099 68.868 0.019 0.000 0.908 99 T HN 0.777 nan 8.240 nan 0.000 0.526 100 N N -0.061 118.668 118.700 0.047 0.000 2.171 100 N HA 0.141 4.881 4.740 0.000 0.000 0.212 100 N C 0.113 175.656 175.510 0.055 0.000 1.184 100 N CA -0.475 52.604 53.050 0.048 0.000 0.888 100 N CB -0.050 38.457 38.487 0.032 0.000 1.038 100 N HN 0.589 nan 8.380 nan 0.000 0.517 101 E N 1.097 121.333 120.200 0.060 0.000 2.502 101 E HA -0.008 4.342 4.350 0.000 0.000 0.261 101 E C -0.694 175.962 176.600 0.093 0.000 0.974 101 E CA 0.097 56.506 56.400 0.016 0.000 0.936 101 E CB 0.469 30.137 29.700 -0.055 0.000 0.926 101 E HN 0.264 nan 8.360 nan 0.000 0.459 102 I N 5.138 125.723 120.570 0.026 0.000 2.330 102 I HA 0.152 4.322 4.170 0.000 0.000 0.289 102 I C -0.678 175.472 176.117 0.056 0.000 1.001 102 I CA -0.663 60.701 61.300 0.106 0.000 1.193 102 I CB 0.623 38.661 38.000 0.064 0.000 1.345 102 I HN 0.447 nan 8.210 nan 0.000 0.461 103 F N 6.602 126.542 119.950 -0.016 0.000 2.444 103 F HA 0.249 4.776 4.527 0.000 0.000 0.360 103 F C 0.808 176.632 175.800 0.040 0.000 1.106 103 F CA -0.507 57.487 58.000 -0.010 0.000 1.170 103 F CB 0.297 39.268 39.000 -0.049 0.000 1.113 103 F HN 0.242 nan 8.300 nan 0.000 0.521 104 K N 2.924 123.407 120.400 0.138 0.000 2.350 104 K HA -0.032 4.288 4.320 0.000 0.000 0.279 104 K C -0.342 176.397 176.600 0.231 0.000 1.027 104 K CA -0.486 55.893 56.287 0.154 0.000 0.969 104 K CB 0.678 33.218 32.500 0.066 0.000 0.954 104 K HN 0.662 nan 8.250 nan 0.000 0.474 105 W N 4.933 126.279 121.300 0.076 0.000 2.210 105 W HA -0.021 4.639 4.660 0.000 0.000 0.330 105 W C 0.538 177.094 176.519 0.062 0.000 1.334 105 W CA -0.418 56.975 57.345 0.080 0.000 1.227 105 W CB 0.334 29.845 29.460 0.084 0.000 1.178 105 W HN 0.677 nan 8.180 nan 0.000 0.560 106 D N 2.558 122.808 120.400 -0.249 0.000 2.349 106 D HA 0.126 4.766 4.640 0.000 0.000 0.224 106 D C 1.638 177.505 176.300 -0.721 0.000 1.029 106 D CA 0.703 54.499 54.000 -0.340 0.000 0.879 106 D CB -0.203 40.514 40.800 -0.138 0.000 0.906 106 D HN 0.754 nan 8.370 nan 0.000 0.528 107 G N -0.121 107.669 108.800 -1.684 0.000 2.213 107 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 107 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 107 G C 0.165 174.591 174.900 -0.791 0.000 0.992 107 G CA -0.095 43.920 45.100 -1.808 0.000 0.632 107 G HN 0.421 nan 8.290 nan 0.000 0.511 108 K N 0.684 120.904 120.400 -0.300 0.000 2.185 108 K HA 0.447 4.767 4.320 0.000 0.000 0.271 108 K C 0.461 177.321 176.600 0.433 0.000 1.013 108 K CA -0.589 55.754 56.287 0.094 0.000 0.943 108 K CB 1.107 33.647 32.500 0.067 0.000 0.998 108 K HN 0.149 nan 8.250 nan 0.000 0.468 109 K N 2.466 123.048 120.400 0.303 0.000 2.489 109 K HA -0.021 4.299 4.320 0.000 0.000 0.278 109 K C -0.485 176.254 176.600 0.232 0.000 1.000 109 K CA 0.821 57.269 56.287 0.267 0.000 1.012 109 K CB 0.534 33.117 32.500 0.138 0.000 0.903 109 K HN 0.442 nan 8.250 nan 0.000 0.485 110 R N 2.197 122.809 120.500 0.188 0.000 2.854 110 R HA 0.267 4.607 4.340 0.000 0.000 0.271 110 R C 0.758 177.060 176.300 0.004 0.000 0.996 110 R CA -0.648 55.572 56.100 0.200 0.000 0.961 110 R CB 1.477 31.976 30.300 0.333 0.000 1.182 110 R HN 0.805 nan 8.270 nan 0.000 0.479 111 T N 0.514 115.035 114.554 -0.054 0.000 2.737 111 T HA -0.144 4.206 4.350 0.000 0.000 0.269 111 T C -0.127 174.022 174.700 -0.919 0.000 1.040 111 T CA 1.629 63.436 62.100 -0.489 0.000 1.142 111 T CB -0.148 68.388 68.868 -0.555 0.000 0.861 111 T HN 0.350 nan 8.240 nan 0.000 0.456 112 Y N -0.953 119.004 120.300 -0.572 0.000 2.425 112 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 112 Y C -2.131 173.521 175.900 -0.414 0.000 0.969 112 Y CA -2.834 54.885 58.100 -0.634 0.000 1.052 112 Y CB 1.649 39.443 38.460 -1.109 0.000 1.215 112 Y HN -0.172 nan 8.280 nan 0.000 0.451 113 P HA -0.227 nan 4.420 nan 0.000 0.217 113 P C 1.528 178.749 177.300 -0.131 0.000 1.148 113 P CA 1.973 64.989 63.100 -0.140 0.000 0.828 113 P CB 0.076 31.714 31.700 -0.103 0.000 0.783 114 M N -4.572 114.968 119.600 -0.100 0.000 2.476 114 M HA -0.015 4.465 4.480 0.000 0.000 0.262 114 M C 0.917 177.308 176.300 0.153 0.000 1.079 114 M CA 1.483 56.771 55.300 -0.020 0.000 1.104 114 M CB -0.680 31.903 32.600 -0.028 0.000 1.409 114 M HN -0.117 nan 8.290 nan 0.000 0.467 115 W N 2.321 123.578 121.300 -0.071 0.000 3.139 115 W HA 0.223 4.883 4.660 -0.000 0.000 0.260 115 W C 0.204 176.546 176.519 -0.295 0.000 1.312 115 W CA -0.128 57.163 57.345 -0.090 0.000 1.606 115 W CB -0.559 28.914 29.460 0.023 0.000 1.118 115 W HN 0.348 nan 8.180 nan 0.000 0.675 116 E N 1.707 121.699 120.200 -0.346 0.000 2.110 116 E HA 0.160 4.510 4.350 0.000 0.000 0.300 116 E C 0.208 176.195 176.600 -1.022 0.000 1.278 116 E CA 0.093 55.721 56.400 -1.286 0.000 1.365 116 E CB -0.437 28.456 29.700 -1.345 0.000 1.283 116 E HN 0.120 nan 8.360 nan 0.000 0.490 117 K N -0.197 119.967 120.400 -0.393 0.000 2.642 117 K HA 0.270 4.590 4.320 0.000 0.000 0.290 117 K C -1.630 175.056 176.600 0.145 0.000 1.006 117 K CA -1.019 55.250 56.287 -0.029 0.000 0.869 117 K CB 1.182 33.655 32.500 -0.044 0.000 1.499 117 K HN -0.198 nan 8.250 nan 0.000 0.403 118 D N 2.787 123.293 120.400 0.176 0.000 2.304 118 D HA 0.363 5.003 4.640 0.000 0.000 0.250 118 D C 0.065 176.442 176.300 0.127 0.000 1.107 118 D CA 0.091 54.198 54.000 0.178 0.000 0.885 118 D CB 1.047 41.942 40.800 0.159 0.000 1.192 118 D HN 0.622 nan 8.370 nan 0.000 0.436 119 M N -1.353 118.332 119.600 0.140 0.000 2.534 119 M HA 0.360 4.840 4.480 0.000 0.000 0.280 119 M C -0.711 175.662 176.300 0.122 0.000 1.217 119 M CA -0.941 54.416 55.300 0.095 0.000 0.893 119 M CB 2.059 34.686 32.600 0.045 0.000 1.730 119 M HN 0.201 nan 8.290 nan 0.000 0.483 120 T N -0.592 114.009 114.554 0.079 0.000 2.849 120 T HA 0.455 4.805 4.350 0.000 0.000 0.284 120 T C 1.162 175.812 174.700 -0.083 0.000 1.004 120 T CA -0.875 61.273 62.100 0.081 0.000 1.021 120 T CB 0.993 69.898 68.868 0.062 0.000 1.013 120 T HN 0.755 nan 8.240 nan 0.000 0.527 121 L N 1.184 122.292 121.223 -0.192 0.000 2.081 121 L HA -0.045 4.295 4.340 0.000 0.000 0.212 121 L C 2.968 179.813 176.870 -0.042 0.000 1.080 121 L CA 1.794 56.446 54.840 -0.314 0.000 0.754 121 L CB -1.160 40.732 42.059 -0.278 0.000 0.893 121 L HN 1.019 nan 8.230 nan 0.000 0.433 122 G N -0.608 108.186 108.800 -0.010 0.000 2.402 122 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 122 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 122 G C 1.419 176.329 174.900 0.017 0.000 1.162 122 G CA 0.549 45.659 45.100 0.017 0.000 0.777 122 G HN 0.392 nan 8.290 nan 0.000 0.539 123 E N 0.435 120.641 120.200 0.010 0.000 2.077 123 E HA -0.055 4.295 4.350 0.000 0.000 0.193 123 E C 2.885 179.493 176.600 0.012 0.000 0.989 123 E CA 0.888 57.296 56.400 0.014 0.000 0.800 123 E CB -0.187 29.524 29.700 0.018 0.000 0.746 123 E HN 0.402 nan 8.360 nan 0.000 0.452 124 A N 0.596 123.414 122.820 -0.003 0.000 2.015 124 A HA -0.187 4.133 4.320 0.000 0.000 0.219 124 A C 2.052 179.680 177.584 0.073 0.000 1.163 124 A CA 1.314 53.355 52.037 0.006 0.000 0.646 124 A CB -0.348 18.609 19.000 -0.072 0.000 0.806 124 A HN 0.197 nan 8.150 nan 0.000 0.448 125 M N 0.152 119.805 119.600 0.090 0.000 2.077 125 M HA 0.022 4.502 4.480 0.000 0.000 0.261 125 M C 2.187 178.457 176.300 -0.050 0.000 1.070 125 M CA 1.834 57.099 55.300 -0.059 0.000 1.125 125 M CB -0.588 31.986 32.600 -0.044 0.000 1.339 125 M HN 0.342 nan 8.290 nan 0.000 0.409 126 A N -0.379 122.435 122.820 -0.010 0.000 1.933 126 A HA -0.081 4.239 4.320 0.000 0.000 0.218 126 A C 2.082 179.683 177.584 0.028 0.000 1.175 126 A CA 1.519 53.557 52.037 0.002 0.000 0.628 126 A CB -1.057 17.946 19.000 0.005 0.000 0.814 126 A HN 0.559 nan 8.150 nan 0.000 0.444 127 L N -0.761 120.491 121.223 0.048 0.000 2.591 127 L HA 0.069 4.409 4.340 0.000 0.000 0.228 127 L C 1.203 178.178 176.870 0.176 0.000 1.133 127 L CA 0.482 55.401 54.840 0.132 0.000 0.880 127 L CB 0.014 42.181 42.059 0.181 0.000 1.033 127 L HN 0.402 nan 8.230 nan 0.000 0.450 128 S N 0.664 116.389 115.700 0.043 0.000 3.549 128 S HA -0.225 4.245 4.470 0.000 0.000 0.366 128 S C 0.693 175.180 174.600 -0.188 0.000 1.012 128 S CA 0.267 58.465 58.200 -0.004 0.000 1.141 128 S CB -0.730 62.536 63.200 0.110 0.000 0.910 128 S HN 0.481 nan 8.310 nan 0.000 0.471 129 A N 1.184 123.731 122.820 -0.454 0.000 2.797 129 A HA 0.483 4.803 4.320 0.000 0.000 0.296 129 A C 1.432 178.562 177.584 -0.757 0.000 1.580 129 A CA 0.194 51.517 52.037 -1.190 0.000 1.277 129 A CB 0.005 18.576 19.000 -0.713 0.000 1.101 129 A HN 0.775 nan 8.150 nan 0.000 0.562 130 V N 3.538 122.948 119.914 -0.839 0.000 2.370 130 V HA -0.204 3.916 4.120 0.000 0.000 0.252 130 V C -0.305 175.719 176.094 -0.116 0.000 1.068 130 V CA 2.576 64.724 62.300 -0.253 0.000 1.061 130 V CB -1.349 30.417 31.823 -0.096 0.000 0.656 130 V HN 0.644 nan 8.190 nan 0.000 0.455 131 P HA -0.075 nan 4.420 nan 0.000 0.220 131 P C 1.806 179.093 177.300 -0.021 0.000 1.148 131 P CA 1.020 64.103 63.100 -0.028 0.000 0.803 131 P CB -0.031 31.697 31.700 0.047 0.000 0.782 132 V N -2.187 117.648 119.914 -0.132 0.000 2.591 132 V HA -0.174 3.946 4.120 0.000 0.000 0.249 132 V C 1.926 177.783 176.094 -0.396 0.000 1.053 132 V CA 1.512 63.651 62.300 -0.269 0.000 1.068 132 V CB -1.163 30.379 31.823 -0.468 0.000 0.689 132 V HN 0.059 nan 8.190 nan 0.000 0.462 133 Y N 0.188 120.352 120.300 -0.226 0.000 2.475 133 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 133 Y C 2.598 178.481 175.900 -0.028 0.000 1.121 133 Y CA 0.972 58.939 58.100 -0.221 0.000 1.257 133 Y CB 0.033 38.321 38.460 -0.287 0.000 1.026 133 Y HN 0.292 nan 8.280 nan 0.000 0.555 134 Q N -0.372 119.562 119.800 0.224 0.000 2.123 134 Q HA -0.195 4.145 4.340 0.000 0.000 0.199 134 Q C 1.940 178.057 176.000 0.194 0.000 0.966 134 Q CA 1.386 57.378 55.803 0.315 0.000 0.845 134 Q CB 0.007 28.888 28.738 0.239 0.000 0.907 134 Q HN 0.347 nan 8.270 nan 0.000 0.439 135 E N 1.349 121.626 120.200 0.128 0.000 2.031 135 E HA -0.213 4.137 4.350 0.000 0.000 0.193 135 E C 1.769 178.457 176.600 0.146 0.000 0.994 135 E CA 0.897 57.384 56.400 0.145 0.000 0.800 135 E CB -0.372 29.450 29.700 0.203 0.000 0.752 135 E HN 0.212 nan 8.360 nan 0.000 0.447 136 L N 0.546 121.814 121.223 0.076 0.000 2.013 136 L HA -0.170 4.170 4.340 0.000 0.000 0.212 136 L C 2.318 179.238 176.870 0.082 0.000 1.073 136 L CA 2.547 57.415 54.840 0.047 0.000 0.753 136 L CB -1.191 40.749 42.059 -0.199 0.000 0.890 136 L HN 0.257 nan 8.230 nan 0.000 0.432 137 A N -0.585 122.305 122.820 0.118 0.000 1.883 137 A HA -0.263 4.057 4.320 0.000 0.000 0.217 137 A C 2.407 180.117 177.584 0.211 0.000 1.186 137 A CA 2.081 54.248 52.037 0.217 0.000 0.624 137 A CB -0.599 18.638 19.000 0.395 0.000 0.822 137 A HN 0.526 nan 8.150 nan 0.000 0.444 138 R N -0.818 119.796 120.500 0.189 0.000 2.120 138 R HA -0.059 4.281 4.340 0.000 0.000 0.234 138 R C 2.428 178.799 176.300 0.119 0.000 1.123 138 R CA 1.371 57.563 56.100 0.153 0.000 0.975 138 R CB -0.244 30.134 30.300 0.130 0.000 0.866 138 R HN 0.521 nan 8.270 nan 0.000 0.446 139 R N -0.470 120.096 120.500 0.110 0.000 2.075 139 R HA -0.049 4.291 4.340 0.000 0.000 0.232 139 R C 2.172 178.524 176.300 0.086 0.000 1.126 139 R CA 1.680 57.832 56.100 0.087 0.000 0.963 139 R CB -0.405 29.945 30.300 0.084 0.000 0.858 139 R HN 0.154 nan 8.270 nan 0.000 0.435 140 T N -0.162 114.452 114.554 0.099 0.000 2.684 140 T HA -0.016 4.334 4.350 0.000 0.000 0.267 140 T C 0.934 175.695 174.700 0.101 0.000 1.036 140 T CA 1.379 63.538 62.100 0.098 0.000 1.148 140 T CB -0.393 68.542 68.868 0.111 0.000 0.863 140 T HN 0.648 nan 8.240 nan 0.000 0.436 141 G N 0.056 108.929 108.800 0.121 0.000 2.719 141 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 141 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 141 G C 0.196 175.162 174.900 0.111 0.000 1.201 141 G CA -0.311 44.854 45.100 0.108 0.000 0.768 141 G HN 0.274 nan 8.290 nan 0.000 0.629 142 L N 0.831 122.114 121.223 0.099 0.000 1.997 142 L HA -0.084 4.256 4.340 0.000 0.000 0.216 142 L C 2.731 179.622 176.870 0.035 0.000 1.074 142 L CA 3.396 58.277 54.840 0.068 0.000 0.763 142 L CB -0.395 41.694 42.059 0.051 0.000 0.890 142 L HN 0.983 nan 8.230 nan 0.000 0.434 143 E N -1.108 119.114 120.200 0.036 0.000 2.047 143 E HA -0.265 4.085 4.350 0.000 0.000 0.191 143 E C 2.173 178.790 176.600 0.029 0.000 0.987 143 E CA 1.513 57.927 56.400 0.024 0.000 0.799 143 E CB -0.335 29.380 29.700 0.026 0.000 0.752 143 E HN 0.402 nan 8.360 nan 0.000 0.449 144 L N 0.367 121.617 121.223 0.046 0.000 2.093 144 L HA -0.028 4.312 4.340 0.000 0.000 0.208 144 L C 2.367 179.276 176.870 0.065 0.000 1.085 144 L CA 1.714 56.587 54.840 0.055 0.000 0.755 144 L CB -0.488 41.610 42.059 0.065 0.000 0.904 144 L HN 0.323 nan 8.230 nan 0.000 0.435 145 M N -0.665 118.980 119.600 0.075 0.000 2.086 145 M HA -0.221 4.259 4.480 0.000 0.000 0.261 145 M C 2.265 178.575 176.300 0.016 0.000 1.067 145 M CA 1.967 57.322 55.300 0.092 0.000 1.116 145 M CB -0.533 32.153 32.600 0.143 0.000 1.348 145 M HN 0.387 nan 8.290 nan 0.000 0.407 146 Q N 0.321 120.097 119.800 -0.039 0.000 2.084 146 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 146 Q C 1.781 177.774 176.000 -0.011 0.000 0.978 146 Q CA 2.132 57.894 55.803 -0.069 0.000 0.844 146 Q CB -0.249 28.444 28.738 -0.074 0.000 0.898 146 Q HN 0.626 nan 8.270 nan 0.000 0.426 147 K N -0.083 120.324 120.400 0.012 0.000 2.057 147 K HA -0.140 4.180 4.320 0.000 0.000 0.207 147 K C 2.005 178.630 176.600 0.041 0.000 1.049 147 K CA 1.384 57.686 56.287 0.024 0.000 0.931 147 K CB -0.045 32.470 32.500 0.024 0.000 0.714 147 K HN 0.236 nan 8.250 nan 0.000 0.440 148 E N 0.646 120.888 120.200 0.069 0.000 2.112 148 E HA -0.088 4.262 4.350 0.000 0.000 0.190 148 E C 2.265 178.943 176.600 0.129 0.000 0.979 148 E CA 0.713 57.175 56.400 0.103 0.000 0.814 148 E CB -0.160 29.639 29.700 0.166 0.000 0.762 148 E HN 0.052 nan 8.360 nan 0.000 0.460 149 V N 2.340 122.331 119.914 0.128 0.000 2.287 149 V HA -0.250 3.870 4.120 0.000 0.000 0.248 149 V C 2.397 178.576 176.094 0.142 0.000 1.053 149 V CA 1.563 63.959 62.300 0.160 0.000 1.027 149 V CB -0.421 31.468 31.823 0.111 0.000 0.646 149 V HN 0.155 nan 8.190 nan 0.000 0.447 150 K N 0.054 120.501 120.400 0.079 0.000 2.020 150 K HA -0.238 4.082 4.320 0.000 0.000 0.212 150 K C 2.283 178.918 176.600 0.058 0.000 1.050 150 K CA 1.911 58.235 56.287 0.060 0.000 0.929 150 K CB -0.512 32.006 32.500 0.030 0.000 0.714 150 K HN 0.366 nan 8.250 nan 0.000 0.443 151 R N 0.759 121.283 120.500 0.040 0.000 2.105 151 R HA -0.116 4.224 4.340 0.000 0.000 0.239 151 R C 2.037 178.340 176.300 0.005 0.000 1.135 151 R CA 1.298 57.399 56.100 0.001 0.000 0.967 151 R CB -0.002 30.276 30.300 -0.037 0.000 0.861 151 R HN -0.029 nan 8.270 nan 0.000 0.442 152 V N 1.107 121.062 119.914 0.069 0.000 3.129 152 V HA -0.076 4.044 4.120 0.000 0.000 0.259 152 V C 0.428 176.638 176.094 0.193 0.000 1.116 152 V CA 0.948 63.329 62.300 0.134 0.000 1.127 152 V CB -0.841 31.155 31.823 0.287 0.000 0.742 152 V HN 0.668 nan 8.190 nan 0.000 0.474 153 N N -0.170 118.632 118.700 0.170 0.000 2.756 153 N HA -0.283 4.457 4.740 0.000 0.000 0.248 153 N C -0.623 175.019 175.510 0.220 0.000 1.062 153 N CA 0.229 53.372 53.050 0.156 0.000 0.696 153 N CB -1.854 36.690 38.487 0.095 0.000 0.946 153 N HN 0.458 nan 8.380 nan 0.000 0.548 154 F N 1.023 121.042 119.950 0.116 0.000 2.445 154 F HA 0.512 5.039 4.527 0.000 0.000 0.359 154 F C 1.657 177.496 175.800 0.065 0.000 1.101 154 F CA 1.275 59.335 58.000 0.100 0.000 1.177 154 F CB 0.264 39.330 39.000 0.109 0.000 1.110 154 F HN 0.504 nan 8.300 nan 0.000 0.522 155 G N 5.409 114.047 108.800 -0.270 0.000 2.566 155 G HA2 -0.444 3.516 3.960 0.000 0.000 0.280 155 G HA3 -0.444 3.516 3.960 0.000 0.000 0.280 155 G C 0.592 175.487 174.900 -0.009 0.000 1.225 155 G CA 0.433 45.432 45.100 -0.167 0.000 0.966 155 G HN 1.127 nan 8.290 nan 0.000 0.560 156 N N 1.181 119.899 118.700 0.030 0.000 2.521 156 N HA 0.060 4.800 4.740 0.000 0.000 0.188 156 N C 1.603 177.145 175.510 0.054 0.000 1.146 156 N CA 2.106 55.178 53.050 0.038 0.000 0.893 156 N CB -0.629 37.879 38.487 0.034 0.000 0.975 156 N HN 2.319 nan 8.380 nan 0.000 0.451 157 T N -4.286 110.325 114.554 0.095 0.000 7.714 157 T HA -0.354 3.996 4.350 0.000 0.000 0.312 157 T C -0.147 174.572 174.700 0.033 0.000 1.937 157 T CA 1.221 63.380 62.100 0.097 0.000 2.886 157 T CB -2.732 66.182 68.868 0.076 0.000 2.426 157 T HN 0.588 nan 8.240 nan 0.000 1.226 158 N N 1.226 119.938 118.700 0.019 0.000 2.437 158 N HA 0.578 5.318 4.740 0.000 0.000 0.259 158 N C 0.964 176.422 175.510 -0.086 0.000 0.983 158 N CA -0.705 52.329 53.050 -0.027 0.000 0.937 158 N CB 0.985 39.471 38.487 -0.002 0.000 1.122 158 N HN 0.698 nan 8.380 nan 0.000 0.499 159 I N 0.798 121.240 120.570 -0.215 0.000 4.018 159 I HA 0.487 4.657 4.170 0.000 0.000 0.337 159 I C 0.951 176.938 176.117 -0.218 0.000 1.327 159 I CA -0.064 60.969 61.300 -0.446 0.000 1.100 159 I CB -0.238 37.060 38.000 -1.170 0.000 1.025 159 I HN 0.548 nan 8.210 nan 0.000 0.396 160 G N 2.513 111.251 108.800 -0.104 0.000 2.539 160 G HA2 -0.360 3.600 3.960 0.000 0.000 0.256 160 G HA3 -0.360 3.600 3.960 0.000 0.000 0.256 160 G C 0.559 175.443 174.900 -0.026 0.000 1.233 160 G CA 0.650 45.729 45.100 -0.034 0.000 0.936 160 G HN 0.627 nan 8.290 nan 0.000 0.571 161 T N -2.555 112.007 114.554 0.013 0.000 3.023 161 T HA 0.381 4.731 4.350 0.000 0.000 0.253 161 T C 0.596 175.330 174.700 0.056 0.000 1.038 161 T CA 1.174 63.288 62.100 0.024 0.000 0.962 161 T CB 0.406 69.287 68.868 0.021 0.000 1.018 161 T HN 0.621 nan 8.240 nan 0.000 0.521 162 Q N 1.495 121.351 119.800 0.092 0.000 2.431 162 Q HA 0.394 4.734 4.340 0.000 0.000 0.249 162 Q C 0.755 176.914 176.000 0.264 0.000 1.025 162 Q CA -0.281 55.596 55.803 0.125 0.000 0.835 162 Q CB 1.930 30.714 28.738 0.076 0.000 1.207 162 Q HN 0.114 nan 8.270 nan 0.000 0.490 163 V N 2.509 122.584 119.914 0.269 0.000 2.867 163 V HA -0.200 3.920 4.120 0.000 0.000 0.260 163 V C 1.046 177.463 176.094 0.538 0.000 1.099 163 V CA 2.494 65.074 62.300 0.467 0.000 1.122 163 V CB 0.050 32.060 31.823 0.312 0.000 0.708 163 V HN 0.697 nan 8.190 nan 0.000 0.490 164 D N -0.855 119.689 120.400 0.240 0.000 2.398 164 D HA 0.010 4.650 4.640 0.000 0.000 0.210 164 D C 0.907 176.946 176.300 -0.434 0.000 1.094 164 D CA 0.615 54.671 54.000 0.093 0.000 0.839 164 D CB -0.285 40.575 40.800 0.100 0.000 0.963 164 D HN 0.645 nan 8.370 nan 0.000 0.506 165 N N 0.233 118.607 118.700 -0.542 0.000 2.081 165 N HA -0.016 4.724 4.740 0.000 0.000 0.230 165 N C 0.882 175.912 175.510 -0.800 0.000 1.351 165 N CA -0.494 52.009 53.050 -0.913 0.000 0.840 165 N CB -1.303 36.904 38.487 -0.467 0.000 1.189 165 N HN 0.187 nan 8.380 nan 0.000 0.503 166 F N 0.162 119.889 119.950 -0.371 0.000 2.333 166 F HA 0.141 4.668 4.527 0.000 0.000 0.300 166 F C 1.515 177.255 175.800 -0.100 0.000 1.083 166 F CA 0.313 58.228 58.000 -0.142 0.000 1.395 166 F CB -0.619 38.368 39.000 -0.022 0.000 1.056 166 F HN 0.178 nan 8.300 nan 0.000 0.529 167 W N 0.183 121.116 121.300 -0.612 0.000 3.197 167 W HA 0.390 5.050 4.660 -0.000 0.000 0.274 167 W C 0.880 177.324 176.519 -0.126 0.000 1.297 167 W CA -0.112 56.996 57.345 -0.396 0.000 1.662 167 W CB -0.675 28.380 29.460 -0.675 0.000 1.106 167 W HN 0.017 nan 8.180 nan 0.000 0.663 168 L N 1.053 121.967 121.223 -0.515 0.000 2.316 168 L HA 0.089 4.429 4.340 0.000 0.000 0.207 168 L C 1.864 178.670 176.870 -0.107 0.000 1.070 168 L CA 0.771 55.427 54.840 -0.306 0.000 0.820 168 L CB -0.119 41.617 42.059 -0.539 0.000 0.992 168 L HN 0.050 nan 8.230 nan 0.000 0.466 169 V N -3.909 115.929 119.914 -0.128 0.000 3.330 169 V HA 0.679 4.799 4.120 0.000 0.000 0.309 169 V C 0.487 176.588 176.094 0.013 0.000 1.481 169 V CA -0.023 62.255 62.300 -0.037 0.000 1.068 169 V CB -0.243 31.545 31.823 -0.060 0.000 0.935 169 V HN 0.353 nan 8.190 nan 0.000 0.453 170 G N 1.816 110.640 108.800 0.040 0.000 2.662 170 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 170 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 170 G C -1.955 172.997 174.900 0.087 0.000 1.271 170 G CA -0.102 45.044 45.100 0.076 0.000 0.816 170 G HN 0.295 nan 8.290 nan 0.000 0.608 171 P HA 0.252 nan 4.420 nan 0.000 0.261 171 P C 0.759 178.118 177.300 0.099 0.000 1.268 171 P CA -0.114 63.033 63.100 0.077 0.000 0.833 171 P CB 0.292 32.020 31.700 0.047 0.000 1.231 172 L N 0.940 122.256 121.223 0.155 0.000 2.455 172 L HA 0.210 4.550 4.340 0.000 0.000 0.272 172 L C 0.044 177.019 176.870 0.175 0.000 1.174 172 L CA 0.938 55.881 54.840 0.173 0.000 0.869 172 L CB -0.188 42.031 42.059 0.266 0.000 1.130 172 L HN -0.147 nan 8.230 nan 0.000 0.474 173 K N 5.571 126.061 120.400 0.151 0.000 2.536 173 K HA 0.650 4.970 4.320 0.000 0.000 0.269 173 K C -1.625 175.038 176.600 0.105 0.000 0.965 173 K CA -0.818 55.562 56.287 0.155 0.000 0.860 173 K CB 2.620 35.183 32.500 0.106 0.000 1.423 173 K HN 0.628 nan 8.250 nan 0.000 0.438 174 I N 0.659 121.310 120.570 0.136 0.000 2.775 174 I HA 0.263 4.433 4.170 0.000 0.000 0.295 174 I C -0.854 175.401 176.117 0.231 0.000 1.287 174 I CA -0.311 61.001 61.300 0.020 0.000 1.029 174 I CB 2.396 40.225 38.000 -0.284 0.000 1.282 174 I HN 0.798 nan 8.210 nan 0.000 0.426 175 T N 2.595 117.253 114.554 0.174 0.000 2.918 175 T HA 0.491 4.841 4.350 0.000 0.000 0.283 175 T C -2.232 172.706 174.700 0.397 0.000 1.001 175 T CA -1.653 60.622 62.100 0.291 0.000 1.041 175 T CB 1.478 70.440 68.868 0.156 0.000 1.028 175 T HN 0.361 nan 8.240 nan 0.000 0.511 176 P HA -0.089 nan 4.420 nan 0.000 0.216 176 P C 1.731 179.191 177.300 0.267 0.000 1.150 176 P CA 0.476 63.847 63.100 0.452 0.000 0.837 176 P CB -0.131 31.737 31.700 0.280 0.000 0.786 177 V N -0.378 119.644 119.914 0.179 0.000 2.287 177 V HA -0.306 3.814 4.120 0.000 0.000 0.248 177 V C 2.502 178.653 176.094 0.095 0.000 1.053 177 V CA 1.931 64.302 62.300 0.120 0.000 1.027 177 V CB -1.204 30.668 31.823 0.081 0.000 0.646 177 V HN 0.179 nan 8.190 nan 0.000 0.447 178 Q N -0.852 118.987 119.800 0.065 0.000 2.124 178 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 178 Q C 2.400 178.400 176.000 -0.000 0.000 0.977 178 Q CA 1.481 57.286 55.803 0.003 0.000 0.850 178 Q CB -0.111 28.584 28.738 -0.071 0.000 0.901 178 Q HN 0.665 nan 8.270 nan 0.000 0.429 179 E N -0.050 120.152 120.200 0.003 0.000 2.031 179 E HA -0.177 4.173 4.350 0.000 0.000 0.193 179 E C 2.134 178.828 176.600 0.157 0.000 0.994 179 E CA 1.198 57.608 56.400 0.017 0.000 0.800 179 E CB -0.264 29.391 29.700 -0.075 0.000 0.752 179 E HN 0.175 nan 8.360 nan 0.000 0.447 180 V N 2.425 122.438 119.914 0.166 0.000 2.490 180 V HA -0.233 3.887 4.120 0.000 0.000 0.250 180 V C 1.683 177.852 176.094 0.125 0.000 1.061 180 V CA 1.738 64.132 62.300 0.156 0.000 1.064 180 V CB -0.376 31.552 31.823 0.175 0.000 0.670 180 V HN 0.213 nan 8.190 nan 0.000 0.461 181 N N -0.377 118.391 118.700 0.112 0.000 2.188 181 N HA -0.144 4.596 4.740 0.000 0.000 0.184 181 N C 1.666 177.226 175.510 0.083 0.000 1.018 181 N CA 1.815 54.913 53.050 0.080 0.000 0.858 181 N CB -0.524 38.001 38.487 0.063 0.000 0.989 181 N HN 0.645 nan 8.380 nan 0.000 0.426 182 F N 1.863 121.819 119.950 0.010 0.000 2.102 182 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 182 F C 2.215 178.035 175.800 0.034 0.000 1.105 182 F CA 1.512 59.539 58.000 0.045 0.000 1.239 182 F CB -0.208 38.842 39.000 0.084 0.000 0.991 182 F HN 0.029 nan 8.300 nan 0.000 0.474 183 A N -0.520 122.365 122.820 0.108 0.000 1.972 183 A HA -0.214 4.106 4.320 0.000 0.000 0.219 183 A C 1.848 179.304 177.584 -0.213 0.000 1.169 183 A CA 1.922 53.971 52.037 0.020 0.000 0.635 183 A CB -1.065 18.046 19.000 0.185 0.000 0.810 183 A HN 0.525 nan 8.150 nan 0.000 0.446 184 D N -0.087 120.247 120.400 -0.109 0.000 2.117 184 D HA -0.132 4.508 4.640 0.000 0.000 0.198 184 D C 1.273 177.493 176.300 -0.134 0.000 0.982 184 D CA 1.445 55.401 54.000 -0.075 0.000 0.828 184 D CB -0.169 40.643 40.800 0.021 0.000 0.967 184 D HN 0.324 nan 8.370 nan 0.000 0.464 185 D N -0.273 120.010 120.400 -0.196 0.000 2.117 185 D HA -0.134 4.506 4.640 0.000 0.000 0.197 185 D C 2.075 178.160 176.300 -0.358 0.000 0.987 185 D CA 0.477 54.343 54.000 -0.223 0.000 0.829 185 D CB -0.417 40.252 40.800 -0.219 0.000 0.961 185 D HN 0.221 nan 8.370 nan 0.000 0.460 186 L N 1.149 122.036 121.223 -0.560 0.000 1.994 186 L HA -0.090 4.250 4.340 0.000 0.000 0.208 186 L C 2.174 178.598 176.870 -0.743 0.000 1.071 186 L CA 2.031 56.518 54.840 -0.587 0.000 0.745 186 L CB -1.031 40.683 42.059 -0.576 0.000 0.892 186 L HN -0.005 nan 8.230 nan 0.000 0.431 187 A N -1.194 120.892 122.820 -1.222 0.000 1.927 187 A HA -0.299 4.021 4.320 0.000 0.000 0.220 187 A C 1.879 178.801 177.584 -1.104 0.000 1.185 187 A CA 2.329 53.329 52.037 -1.728 0.000 0.639 187 A CB -1.118 16.576 19.000 -2.177 0.000 0.820 187 A HN 0.770 nan 8.150 nan 0.000 0.451 188 H N -1.524 117.241 119.070 -0.508 0.000 2.549 188 H HA 0.200 4.756 4.556 0.000 0.000 0.279 188 H C 0.025 175.211 175.328 -0.237 0.000 1.018 188 H CA 0.160 56.021 56.048 -0.312 0.000 1.175 188 H CB 0.309 29.930 29.762 -0.235 0.000 1.485 188 H HN 0.460 nan 8.280 nan 0.000 0.543 189 N N 0.605 119.176 118.700 -0.215 0.000 2.780 189 N HA -0.191 4.549 4.740 0.000 0.000 0.248 189 N C 0.331 175.788 175.510 -0.088 0.000 1.102 189 N CA 0.530 53.497 53.050 -0.139 0.000 0.697 189 N CB -0.956 37.471 38.487 -0.101 0.000 1.028 189 N HN 0.559 nan 8.380 nan 0.000 0.554 190 R N -0.396 120.044 120.500 -0.101 0.000 2.362 190 R HA 0.265 4.605 4.340 0.000 0.000 0.227 190 R C 0.777 177.035 176.300 -0.071 0.000 0.905 190 R CA -0.143 55.912 56.100 -0.075 0.000 1.067 190 R CB 0.537 30.795 30.300 -0.070 0.000 1.078 190 R HN 0.185 nan 8.270 nan 0.000 0.516 191 L N 3.185 124.368 121.223 -0.065 0.000 2.473 191 L HA 0.112 4.452 4.340 0.000 0.000 0.268 191 L C -1.586 175.249 176.870 -0.058 0.000 1.215 191 L CA -1.501 53.334 54.840 -0.007 0.000 0.823 191 L CB 0.157 42.307 42.059 0.150 0.000 1.099 191 L HN -0.174 nan 8.230 nan 0.000 0.483 192 P HA 0.196 nan 4.420 nan 0.000 0.220 192 P C -1.071 175.862 177.300 -0.611 0.000 1.806 192 P CA 0.292 63.181 63.100 -0.351 0.000 0.976 192 P CB -0.376 31.119 31.700 -0.340 0.000 1.952 193 F N -0.330 119.599 119.950 -0.035 0.000 2.613 193 F HA 0.398 4.925 4.527 0.000 0.000 0.314 193 F C 0.958 176.733 175.800 -0.042 0.000 1.075 193 F CA -1.361 56.616 58.000 -0.039 0.000 0.945 193 F CB 1.688 40.659 39.000 -0.047 0.000 1.310 193 F HN -0.307 nan 8.300 nan 0.000 0.467 194 K N 1.048 121.537 120.400 0.148 0.000 2.494 194 K HA 0.023 4.343 4.320 0.000 0.000 0.273 194 K C 0.566 177.201 176.600 0.059 0.000 0.970 194 K CA -0.310 56.020 56.287 0.072 0.000 0.963 194 K CB 0.343 32.877 32.500 0.056 0.000 0.913 194 K HN 0.420 nan 8.250 nan 0.000 0.502 195 L N 2.548 123.786 121.223 0.025 0.000 2.042 195 L HA -0.201 4.139 4.340 0.000 0.000 0.210 195 L C 2.338 179.208 176.870 -0.000 0.000 1.076 195 L CA 1.787 56.630 54.840 0.005 0.000 0.749 195 L CB -0.902 41.153 42.059 -0.005 0.000 0.893 195 L HN 0.725 nan 8.230 nan 0.000 0.432 196 E N -0.813 119.391 120.200 0.007 0.000 2.072 196 E HA -0.170 4.181 4.350 0.000 0.000 0.191 196 E C 2.016 178.610 176.600 -0.009 0.000 0.985 196 E CA 1.905 58.306 56.400 0.001 0.000 0.801 196 E CB -0.306 29.400 29.700 0.010 0.000 0.750 196 E HN 0.430 nan 8.360 nan 0.000 0.452 197 T N 0.934 115.484 114.554 -0.007 0.000 2.665 197 T HA -0.229 4.121 4.350 0.000 0.000 0.268 197 T C 1.811 176.469 174.700 -0.070 0.000 1.035 197 T CA 1.846 63.919 62.100 -0.046 0.000 1.151 197 T CB -0.294 68.552 68.868 -0.037 0.000 0.862 197 T HN 0.328 nan 8.240 nan 0.000 0.438 198 Q N 0.173 119.948 119.800 -0.042 0.000 2.079 198 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 198 Q C 2.545 178.511 176.000 -0.057 0.000 0.974 198 Q CA 0.820 56.584 55.803 -0.064 0.000 0.840 198 Q CB -0.055 28.652 28.738 -0.052 0.000 0.898 198 Q HN 0.458 nan 8.270 nan 0.000 0.430 199 E N 0.699 120.875 120.200 -0.041 0.000 2.110 199 E HA -0.168 4.182 4.350 0.000 0.000 0.193 199 E C 1.860 178.456 176.600 -0.008 0.000 0.988 199 E CA 0.822 57.205 56.400 -0.028 0.000 0.804 199 E CB 0.095 29.783 29.700 -0.019 0.000 0.745 199 E HN 0.292 nan 8.360 nan 0.000 0.458 200 E N 0.483 120.674 120.200 -0.015 0.000 2.028 200 E HA -0.097 4.253 4.350 0.000 0.000 0.191 200 E C 2.379 178.976 176.600 -0.006 0.000 0.988 200 E CA 0.524 56.919 56.400 -0.008 0.000 0.799 200 E CB -0.457 29.230 29.700 -0.021 0.000 0.755 200 E HN 0.068 nan 8.360 nan 0.000 0.447 201 V N 1.858 121.753 119.914 -0.031 0.000 2.332 201 V HA -0.273 3.847 4.120 0.000 0.000 0.248 201 V C 2.193 178.310 176.094 0.038 0.000 1.055 201 V CA 1.948 64.234 62.300 -0.022 0.000 1.038 201 V CB -0.464 31.314 31.823 -0.076 0.000 0.651 201 V HN 0.264 nan 8.190 nan 0.000 0.450 202 K N 0.071 120.509 120.400 0.062 0.000 2.152 202 K HA -0.208 4.112 4.320 0.000 0.000 0.206 202 K C 2.191 178.883 176.600 0.153 0.000 1.048 202 K CA 1.361 57.727 56.287 0.133 0.000 0.933 202 K CB -0.250 32.304 32.500 0.091 0.000 0.721 202 K HN 0.398 nan 8.250 nan 0.000 0.447 203 K N 0.634 121.101 120.400 0.112 0.000 2.209 203 K HA -0.012 4.308 4.320 0.000 0.000 0.204 203 K C 1.923 178.592 176.600 0.114 0.000 1.048 203 K CA 1.071 57.443 56.287 0.141 0.000 0.940 203 K CB -0.001 32.547 32.500 0.080 0.000 0.729 203 K HN 0.127 nan 8.250 nan 0.000 0.451 204 M N 0.249 119.894 119.600 0.076 0.000 2.549 204 M HA -0.109 4.371 4.480 0.000 0.000 0.260 204 M C 1.038 177.359 176.300 0.035 0.000 1.076 204 M CA 1.214 56.540 55.300 0.043 0.000 1.090 204 M CB 0.119 32.732 32.600 0.021 0.000 1.418 204 M HN 0.099 nan 8.290 nan 0.000 0.486 205 L N -0.476 120.797 121.223 0.084 0.000 2.808 205 L HA 0.222 4.562 4.340 0.000 0.000 0.246 205 L C 0.132 176.968 176.870 -0.055 0.000 1.153 205 L CA -0.559 54.302 54.840 0.036 0.000 0.956 205 L CB 0.237 42.315 42.059 0.033 0.000 1.270 205 L HN 0.137 nan 8.230 nan 0.000 0.528 206 L N 2.455 123.599 121.223 -0.131 0.000 2.530 206 L HA 0.071 4.411 4.340 0.000 0.000 0.273 206 L C 0.854 177.547 176.870 -0.295 0.000 1.141 206 L CA 0.677 55.215 54.840 -0.504 0.000 0.905 206 L CB 0.238 42.041 42.059 -0.426 0.000 1.202 206 L HN 0.252 nan 8.230 nan 0.000 0.473 207 I N 0.892 121.292 120.570 -0.283 0.000 4.139 207 I HA 0.407 4.577 4.170 0.000 0.000 0.335 207 I C 0.346 176.380 176.117 -0.139 0.000 1.327 207 I CA -0.243 60.975 61.300 -0.137 0.000 1.112 207 I CB -0.041 37.940 38.000 -0.031 0.000 1.058 207 I HN 0.523 nan 8.210 nan 0.000 0.396 208 K N 1.761 122.027 120.400 -0.224 0.000 2.610 208 K HA 0.365 4.685 4.320 0.000 0.000 0.267 208 K C -1.552 174.900 176.600 -0.246 0.000 0.943 208 K CA -0.430 55.717 56.287 -0.234 0.000 0.862 208 K CB 2.327 34.638 32.500 -0.314 0.000 1.376 208 K HN 0.152 nan 8.250 nan 0.000 0.412 209 E N 1.864 121.942 120.200 -0.204 0.000 2.199 209 E HA 0.447 4.797 4.350 0.000 0.000 0.269 209 E C -1.441 175.061 176.600 -0.162 0.000 0.899 209 E CA -1.078 55.223 56.400 -0.165 0.000 0.772 209 E CB 2.970 32.597 29.700 -0.121 0.000 1.155 209 E HN 0.198 nan 8.360 nan 0.000 0.408 210 V N 3.294 123.123 119.914 -0.140 0.000 2.637 210 V HA 0.226 4.346 4.120 0.000 0.000 0.274 210 V C -1.332 174.711 176.094 -0.085 0.000 1.004 210 V CA -0.409 61.811 62.300 -0.133 0.000 0.894 210 V CB -0.035 31.672 31.823 -0.195 0.000 1.046 210 V HN 0.931 nan 8.190 nan 0.000 0.467 211 N N 4.843 123.505 118.700 -0.063 0.000 2.753 211 N HA -0.149 4.591 4.740 0.000 0.000 0.252 211 N C 1.081 176.578 175.510 -0.022 0.000 1.071 211 N CA 0.964 53.992 53.050 -0.038 0.000 0.690 211 N CB -1.097 37.370 38.487 -0.033 0.000 0.906 211 N HN 1.801 nan 8.380 nan 0.000 0.552 212 G N -1.591 107.197 108.800 -0.021 0.000 2.284 212 G HA2 -0.386 3.575 3.960 0.000 0.000 0.261 212 G HA3 -0.386 3.575 3.960 0.000 0.000 0.261 212 G C 0.221 175.126 174.900 0.009 0.000 0.997 212 G CA 0.614 45.712 45.100 -0.003 0.000 0.621 212 G HN 0.552 nan 8.290 nan 0.000 0.534 213 S N 0.759 116.458 115.700 -0.002 0.000 2.537 213 S HA 0.575 5.045 4.470 0.000 0.000 0.275 213 S C 0.138 174.726 174.600 -0.019 0.000 1.272 213 S CA -0.180 58.028 58.200 0.013 0.000 1.050 213 S CB 1.493 64.698 63.200 0.008 0.000 0.961 213 S HN 0.456 nan 8.310 nan 0.000 0.496 214 K N 2.202 122.610 120.400 0.013 0.000 2.244 214 K HA 0.512 4.832 4.320 0.000 0.000 0.260 214 K C -0.917 175.621 176.600 -0.104 0.000 0.951 214 K CA -0.270 55.964 56.287 -0.088 0.000 0.826 214 K CB 1.443 33.916 32.500 -0.045 0.000 1.108 214 K HN 0.499 nan 8.250 nan 0.000 0.433 215 I N 3.808 124.235 120.570 -0.238 0.000 2.330 215 I HA 0.240 4.410 4.170 0.000 0.000 0.289 215 I C -0.926 174.943 176.117 -0.414 0.000 1.001 215 I CA -0.819 60.390 61.300 -0.152 0.000 1.193 215 I CB 0.525 38.510 38.000 -0.025 0.000 1.345 215 I HN 0.453 nan 8.210 nan 0.000 0.461 216 Y N 5.340 125.351 120.300 -0.483 0.000 2.331 216 Y HA 0.745 5.295 4.550 0.000 0.000 0.338 216 Y C 0.337 175.839 175.900 -0.662 0.000 0.976 216 Y CA -0.472 57.193 58.100 -0.725 0.000 1.137 216 Y CB 1.790 39.326 38.460 -1.540 0.000 1.172 216 Y HN 0.647 nan 8.280 nan 0.000 0.478 217 A N 2.756 125.447 122.820 -0.215 0.000 2.610 217 A HA 0.806 5.126 4.320 0.000 0.000 0.291 217 A C -1.852 175.710 177.584 -0.036 0.000 1.086 217 A CA -0.974 50.997 52.037 -0.109 0.000 0.677 217 A CB 1.944 21.012 19.000 0.114 0.000 1.278 217 A HN 0.411 nan 8.150 nan 0.000 0.414 218 K N 0.555 120.957 120.400 0.004 0.000 2.324 218 K HA 0.680 5.000 4.320 0.000 0.000 0.253 218 K C 0.086 176.729 176.600 0.071 0.000 0.932 218 K CA 0.157 56.450 56.287 0.010 0.000 0.799 218 K CB 1.578 34.061 32.500 -0.029 0.000 1.154 218 K HN 1.016 nan 8.250 nan 0.000 0.425 219 S N 1.113 116.866 115.700 0.088 0.000 2.655 219 S HA 0.851 5.322 4.470 0.000 0.000 0.265 219 S C 0.203 174.915 174.600 0.188 0.000 1.240 219 S CA -0.352 57.938 58.200 0.150 0.000 0.986 219 S CB 1.290 64.571 63.200 0.135 0.000 0.985 219 S HN 0.747 nan 8.310 nan 0.000 0.562 220 G N -0.529 108.447 108.800 0.292 0.000 2.761 220 G HA2 0.458 4.418 3.960 0.000 0.000 0.296 220 G HA3 0.458 4.418 3.960 0.000 0.000 0.296 220 G C -2.223 172.963 174.900 0.476 0.000 1.416 220 G CA -0.606 44.724 45.100 0.383 0.000 1.105 220 G HN 0.678 nan 8.290 nan 0.000 0.565 221 W N 3.009 124.453 121.300 0.241 0.000 2.664 221 W HA 0.591 5.251 4.660 0.000 0.000 0.314 221 W C -0.120 176.512 176.519 0.188 0.000 1.010 221 W CA -1.703 55.753 57.345 0.185 0.000 1.306 221 W CB 1.505 31.046 29.460 0.135 0.000 1.254 221 W HN 0.885 nan 8.180 nan 0.000 0.404 222 G N 5.255 114.398 108.800 0.572 0.000 2.391 222 G HA2 0.344 4.304 3.960 0.000 0.000 0.305 222 G HA3 0.344 4.304 3.960 0.000 0.000 0.305 222 G C 0.425 175.546 174.900 0.367 0.000 1.072 222 G CA -0.382 44.947 45.100 0.381 0.000 1.016 222 G HN 0.526 nan 8.290 nan 0.000 0.418 223 M N 2.550 122.255 119.600 0.175 0.000 2.509 223 M HA 0.155 4.636 4.480 0.000 0.000 0.250 223 M C 1.819 178.158 176.300 0.064 0.000 1.132 223 M CA 0.423 55.765 55.300 0.069 0.000 1.080 223 M CB 0.927 33.418 32.600 -0.182 0.000 1.408 223 M HN 0.514 nan 8.290 nan 0.000 0.484 224 G N 0.636 109.473 108.800 0.060 0.000 3.820 224 G HA2 0.435 4.395 3.960 0.000 0.000 0.293 224 G HA3 0.435 4.395 3.960 0.000 0.000 0.293 224 G C -0.545 174.384 174.900 0.049 0.000 1.152 224 G CA -0.053 45.065 45.100 0.030 0.000 0.921 224 G HN 0.160 nan 8.290 nan 0.000 0.544 225 V N -0.129 119.837 119.914 0.086 0.000 3.049 225 V HA 0.726 4.846 4.120 0.000 0.000 0.309 225 V C -0.865 175.290 176.094 0.102 0.000 1.148 225 V CA -0.448 61.908 62.300 0.094 0.000 0.990 225 V CB 2.820 34.718 31.823 0.125 0.000 1.039 225 V HN 0.167 nan 8.190 nan 0.000 0.430 226 T N 5.239 119.844 114.554 0.085 0.000 2.841 226 T HA 0.593 4.943 4.350 0.000 0.000 0.285 226 T C -2.476 172.271 174.700 0.078 0.000 0.991 226 T CA -0.763 61.385 62.100 0.080 0.000 0.966 226 T CB 1.494 70.397 68.868 0.058 0.000 0.962 226 T HN 0.699 nan 8.240 nan 0.000 0.438 227 P HA 0.282 nan 4.420 nan 0.000 0.274 227 P C -0.478 176.889 177.300 0.112 0.000 1.246 227 P CA -0.662 62.489 63.100 0.086 0.000 0.795 227 P CB 0.791 32.532 31.700 0.068 0.000 1.006 228 Q N -0.430 119.445 119.800 0.125 0.000 2.354 228 Q HA 0.417 4.757 4.340 0.000 0.000 0.244 228 Q C -0.484 175.562 176.000 0.077 0.000 0.969 228 Q CA -0.509 55.404 55.803 0.183 0.000 0.885 228 Q CB 1.330 30.262 28.738 0.324 0.000 1.241 228 Q HN 0.262 nan 8.270 nan 0.000 0.461 229 V N 0.763 120.726 119.914 0.081 0.000 2.604 229 V HA 0.809 4.929 4.120 0.000 0.000 0.305 229 V C -0.566 175.419 176.094 -0.180 0.000 1.043 229 V CA -0.291 61.922 62.300 -0.146 0.000 0.888 229 V CB 1.725 33.468 31.823 -0.134 0.000 0.995 229 V HN 0.807 nan 8.190 nan 0.000 0.429 230 G N 4.652 113.218 108.800 -0.391 0.000 2.448 230 G HA2 0.696 4.656 3.960 0.000 0.000 0.324 230 G HA3 0.696 4.656 3.960 0.000 0.000 0.324 230 G C -1.946 172.780 174.900 -0.290 0.000 1.203 230 G CA -0.611 44.303 45.100 -0.310 0.000 0.954 230 G HN 0.733 nan 8.290 nan 0.000 0.480 231 W N 0.192 121.481 121.300 -0.019 0.000 3.107 231 W HA 0.593 5.253 4.660 -0.000 0.000 0.331 231 W C -1.151 175.402 176.519 0.055 0.000 1.204 231 W CA -0.787 56.577 57.345 0.033 0.000 1.184 231 W CB 2.658 32.163 29.460 0.075 0.000 1.421 231 W HN 0.457 nan 8.180 nan 0.000 0.544 232 L N 2.842 124.288 121.223 0.372 0.000 2.518 232 L HA 0.617 4.957 4.340 0.000 0.000 0.262 232 L C -0.791 176.315 176.870 0.393 0.000 0.982 232 L CA 0.078 55.106 54.840 0.313 0.000 0.873 232 L CB 1.353 43.548 42.059 0.226 0.000 1.198 232 L HN 0.309 nan 8.230 nan 0.000 0.427 233 T N 3.119 117.804 114.554 0.219 0.000 2.855 233 T HA 0.964 5.314 4.350 0.000 0.000 0.281 233 T C 0.086 174.666 174.700 -0.199 0.000 1.007 233 T CA 0.007 62.141 62.100 0.056 0.000 1.009 233 T CB 1.738 70.662 68.868 0.094 0.000 0.983 233 T HN 0.894 nan 8.240 nan 0.000 0.455 234 G N 1.206 109.640 108.800 -0.610 0.000 2.435 234 G HA2 0.554 4.514 3.960 0.000 0.000 0.228 234 G HA3 0.554 4.514 3.960 0.000 0.000 0.228 234 G C -2.432 172.162 174.900 -0.511 0.000 1.198 234 G CA -0.467 44.287 45.100 -0.578 0.000 0.948 234 G HN 0.914 nan 8.290 nan 0.000 0.487 235 W N -1.187 119.889 121.300 -0.372 0.000 3.275 235 W HA 0.693 5.353 4.660 0.000 0.000 0.306 235 W C -1.494 175.206 176.519 0.302 0.000 1.259 235 W CA -1.290 56.031 57.345 -0.041 0.000 1.194 235 W CB 0.909 30.332 29.460 -0.061 0.000 1.375 235 W HN 0.477 nan 8.180 nan 0.000 0.564 236 V N 2.115 122.335 119.914 0.510 0.000 2.439 236 V HA 0.298 4.418 4.120 0.000 0.000 0.282 236 V C -0.240 176.100 176.094 0.410 0.000 1.039 236 V CA -0.549 61.966 62.300 0.359 0.000 0.913 236 V CB 1.339 33.335 31.823 0.288 0.000 0.983 236 V HN 0.631 nan 8.190 nan 0.000 0.460 237 E N 3.799 124.218 120.200 0.365 0.000 2.081 237 E HA 0.323 4.673 4.350 0.000 0.000 0.276 237 E C -0.423 176.298 176.600 0.202 0.000 0.950 237 E CA -0.427 56.171 56.400 0.330 0.000 0.776 237 E CB 0.835 30.772 29.700 0.395 0.000 1.094 237 E HN 0.692 nan 8.360 nan 0.000 0.402 238 Q N 1.814 121.712 119.800 0.164 0.000 2.317 238 Q HA 0.266 4.606 4.340 0.000 0.000 0.229 238 Q C 0.980 177.035 176.000 0.092 0.000 0.984 238 Q CA 0.034 55.904 55.803 0.112 0.000 0.911 238 Q CB 1.225 30.023 28.738 0.101 0.000 1.217 238 Q HN 0.738 nan 8.270 nan 0.000 0.501 239 A N 1.912 124.772 122.820 0.067 0.000 1.940 239 A HA -0.243 4.077 4.320 0.000 0.000 0.219 239 A C 1.447 179.063 177.584 0.053 0.000 1.176 239 A CA 2.013 54.083 52.037 0.054 0.000 0.631 239 A CB -0.903 18.120 19.000 0.038 0.000 0.814 239 A HN 0.930 nan 8.150 nan 0.000 0.446 240 N N -0.989 117.743 118.700 0.054 0.000 2.626 240 N HA 0.238 4.978 4.740 0.000 0.000 0.193 240 N C 1.016 176.560 175.510 0.058 0.000 1.213 240 N CA 1.330 54.411 53.050 0.051 0.000 0.914 240 N CB -0.417 38.099 38.487 0.048 0.000 0.994 240 N HN 0.743 nan 8.380 nan 0.000 0.447 241 G N -0.536 108.305 108.800 0.070 0.000 2.205 241 G HA2 -0.417 3.543 3.960 0.000 0.000 0.261 241 G HA3 -0.417 3.543 3.960 0.000 0.000 0.261 241 G C 0.065 175.016 174.900 0.084 0.000 0.980 241 G CA 0.411 45.554 45.100 0.072 0.000 0.632 241 G HN 0.688 nan 8.290 nan 0.000 0.533 242 K N 0.986 121.442 120.400 0.093 0.000 2.401 242 K HA 0.433 4.753 4.320 0.000 0.000 0.278 242 K C 0.129 176.817 176.600 0.148 0.000 1.018 242 K CA 0.137 56.492 56.287 0.114 0.000 0.981 242 K CB 0.191 32.751 32.500 0.100 0.000 0.933 242 K HN 0.230 nan 8.250 nan 0.000 0.477 243 K N 4.478 124.981 120.400 0.171 0.000 2.274 243 K HA 0.365 4.685 4.320 0.000 0.000 0.262 243 K C -0.821 175.918 176.600 0.231 0.000 0.961 243 K CA -0.692 55.703 56.287 0.180 0.000 0.833 243 K CB 1.295 33.730 32.500 -0.109 0.000 1.102 243 K HN 0.405 nan 8.250 nan 0.000 0.436 244 I N 5.167 125.912 120.570 0.292 0.000 2.428 244 I HA 0.261 4.431 4.170 0.000 0.000 0.279 244 I C -2.429 173.921 176.117 0.389 0.000 1.040 244 I CA -3.079 58.396 61.300 0.293 0.000 1.171 244 I CB 0.488 38.645 38.000 0.263 0.000 1.312 244 I HN 0.263 nan 8.210 nan 0.000 0.470 245 P HA 0.291 nan 4.420 nan 0.000 0.272 245 P C -0.819 176.671 177.300 0.317 0.000 1.223 245 P CA 0.209 63.467 63.100 0.265 0.000 0.784 245 P CB 0.459 32.257 31.700 0.164 0.000 0.923 246 F N -1.793 118.313 119.950 0.261 0.000 2.641 246 F HA 0.724 5.251 4.527 -0.000 0.000 0.308 246 F C -1.059 174.885 175.800 0.239 0.000 1.105 246 F CA -1.135 57.000 58.000 0.225 0.000 0.964 246 F CB 1.247 40.367 39.000 0.200 0.000 1.294 246 F HN 0.186 nan 8.300 nan 0.000 0.442 247 S N 3.625 119.587 115.700 0.438 0.000 2.707 247 S HA 0.641 5.111 4.470 0.000 0.000 0.303 247 S C -1.441 173.430 174.600 0.451 0.000 1.132 247 S CA -0.594 57.862 58.200 0.426 0.000 1.046 247 S CB 1.004 64.428 63.200 0.374 0.000 1.004 247 S HN 0.990 nan 8.310 nan 0.000 0.483 248 L N 5.106 126.603 121.223 0.457 0.000 2.350 248 L HA 0.674 5.014 4.340 0.000 0.000 0.275 248 L C -0.333 176.651 176.870 0.190 0.000 1.099 248 L CA -0.157 54.873 54.840 0.318 0.000 0.808 248 L CB 0.904 43.110 42.059 0.245 0.000 1.149 248 L HN 0.759 nan 8.230 nan 0.000 0.442 249 N N 4.746 123.447 118.700 0.001 0.000 2.503 249 N HA 0.465 5.205 4.740 0.000 0.000 0.287 249 N C -1.966 173.325 175.510 -0.366 0.000 1.096 249 N CA -0.401 52.386 53.050 -0.439 0.000 0.936 249 N CB 1.563 39.637 38.487 -0.689 0.000 1.570 249 N HN 0.534 nan 8.380 nan 0.000 0.504 250 L N 0.122 121.100 121.223 -0.408 0.000 2.403 250 L HA 0.679 5.019 4.340 0.000 0.000 0.253 250 L C -0.034 176.641 176.870 -0.326 0.000 1.045 250 L CA -0.936 53.753 54.840 -0.252 0.000 0.845 250 L CB 0.645 42.692 42.059 -0.021 0.000 1.447 250 L HN 0.456 nan 8.230 nan 0.000 0.411 251 E N 1.322 121.396 120.200 -0.210 0.000 2.194 251 E HA 0.403 4.753 4.350 0.000 0.000 0.284 251 E C -1.032 175.463 176.600 -0.175 0.000 1.035 251 E CA -0.672 55.626 56.400 -0.171 0.000 0.836 251 E CB 0.745 30.392 29.700 -0.088 0.000 1.070 251 E HN 0.508 nan 8.360 nan 0.000 0.401 252 M N 3.407 122.879 119.600 -0.213 0.000 2.277 252 M HA 0.318 4.798 4.480 0.000 0.000 0.350 252 M C -0.595 175.684 176.300 -0.037 0.000 1.180 252 M CA -0.253 54.878 55.300 -0.281 0.000 1.103 252 M CB 1.200 33.394 32.600 -0.677 0.000 1.577 252 M HN 0.331 nan 8.290 nan 0.000 0.459 253 K N 1.487 121.888 120.400 0.001 0.000 2.463 253 K HA 0.244 4.564 4.320 0.000 0.000 0.255 253 K C -0.706 175.993 176.600 0.164 0.000 0.942 253 K CA -0.685 55.649 56.287 0.080 0.000 0.814 253 K CB 1.393 33.912 32.500 0.032 0.000 1.122 253 K HN 0.453 nan 8.250 nan 0.000 0.425 254 E N 1.413 121.732 120.200 0.197 0.000 2.956 254 E HA -0.252 4.098 4.350 0.000 0.000 0.326 254 E C 0.919 177.600 176.600 0.135 0.000 0.707 254 E CA 1.922 58.419 56.400 0.161 0.000 1.182 254 E CB -0.211 29.547 29.700 0.097 0.000 0.682 254 E HN 0.977 nan 8.360 nan 0.000 0.478 255 G N 2.947 111.843 108.800 0.160 0.000 2.179 255 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 255 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 255 G C 0.417 175.390 174.900 0.121 0.000 0.977 255 G CA 0.521 45.694 45.100 0.122 0.000 0.641 255 G HN 0.491 nan 8.290 nan 0.000 0.533 256 M N 1.796 121.482 119.600 0.144 0.000 2.250 256 M HA 0.555 5.035 4.480 0.000 0.000 0.344 256 M C 1.053 177.423 176.300 0.117 0.000 1.150 256 M CA 0.108 55.445 55.300 0.061 0.000 1.147 256 M CB 1.005 33.580 32.600 -0.042 0.000 1.498 256 M HN 0.457 nan 8.290 nan 0.000 0.461 257 S N 2.399 118.126 115.700 0.045 0.000 2.586 257 S HA 0.416 4.886 4.470 0.000 0.000 0.274 257 S C 1.045 175.644 174.600 -0.002 0.000 1.281 257 S CA -0.254 57.995 58.200 0.080 0.000 1.035 257 S CB 1.323 64.545 63.200 0.037 0.000 0.962 257 S HN 0.895 nan 8.310 nan 0.000 0.512 258 G N 1.641 110.518 108.800 0.129 0.000 2.443 258 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 258 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 258 G C 1.469 176.350 174.900 -0.031 0.000 1.131 258 G CA 0.750 45.893 45.100 0.071 0.000 0.775 258 G HN 1.064 nan 8.290 nan 0.000 0.547 259 S N 0.224 115.910 115.700 -0.023 0.000 2.603 259 S HA 0.023 4.493 4.470 0.000 0.000 0.229 259 S C 2.066 176.584 174.600 -0.136 0.000 0.972 259 S CA 0.484 58.645 58.200 -0.066 0.000 0.935 259 S CB -0.060 63.119 63.200 -0.034 0.000 0.769 259 S HN 0.135 nan 8.310 nan 0.000 0.536 260 I N 2.266 122.744 120.570 -0.153 0.000 2.493 260 I HA -0.028 4.142 4.170 0.000 0.000 0.254 260 I C 2.380 178.340 176.117 -0.261 0.000 1.160 260 I CA 0.762 61.941 61.300 -0.201 0.000 1.445 260 I CB -0.354 37.534 38.000 -0.185 0.000 1.086 260 I HN 0.197 nan 8.210 nan 0.000 0.433 261 R N 0.166 120.522 120.500 -0.240 0.000 2.066 261 R HA -0.104 4.236 4.340 0.000 0.000 0.232 261 R C 2.138 178.245 176.300 -0.321 0.000 1.131 261 R CA 1.656 57.620 56.100 -0.228 0.000 0.955 261 R CB -0.514 29.701 30.300 -0.141 0.000 0.851 261 R HN 0.478 nan 8.270 nan 0.000 0.432 262 N N 0.774 119.254 118.700 -0.365 0.000 2.058 262 N HA -0.186 4.554 4.740 0.000 0.000 0.191 262 N C 1.653 176.611 175.510 -0.920 0.000 1.037 262 N CA 1.446 54.062 53.050 -0.723 0.000 0.848 262 N CB -0.118 38.110 38.487 -0.432 0.000 1.021 262 N HN 0.372 nan 8.380 nan 0.000 0.422 263 E N 0.959 120.865 120.200 -0.490 0.000 2.051 263 E HA -0.100 4.250 4.350 0.000 0.000 0.192 263 E C 2.126 178.471 176.600 -0.424 0.000 0.991 263 E CA 0.820 57.003 56.400 -0.361 0.000 0.799 263 E CB -0.114 29.444 29.700 -0.235 0.000 0.748 263 E HN 0.340 nan 8.360 nan 0.000 0.449 264 I N 0.873 121.174 120.570 -0.449 0.000 2.361 264 I HA -0.239 3.931 4.170 0.000 0.000 0.251 264 I C 2.301 178.156 176.117 -0.436 0.000 1.133 264 I CA 0.984 61.985 61.300 -0.497 0.000 1.413 264 I CB -0.293 37.304 38.000 -0.672 0.000 1.073 264 I HN 0.115 nan 8.210 nan 0.000 0.424 265 T N -0.018 114.255 114.554 -0.470 0.000 2.737 265 T HA -0.161 4.189 4.350 0.000 0.000 0.265 265 T C 1.742 176.233 174.700 -0.348 0.000 1.038 265 T CA 1.464 63.302 62.100 -0.437 0.000 1.144 265 T CB -0.297 68.261 68.868 -0.517 0.000 0.866 265 T HN 0.200 nan 8.240 nan 0.000 0.434 266 Y N 1.728 121.860 120.300 -0.281 0.000 2.242 266 Y HA 0.080 4.630 4.550 0.000 0.000 0.291 266 Y C 2.360 178.109 175.900 -0.251 0.000 1.137 266 Y CA -0.033 57.917 58.100 -0.249 0.000 1.181 266 Y CB -0.608 37.731 38.460 -0.201 0.000 0.989 266 Y HN 0.169 nan 8.280 nan 0.000 0.527 267 K N -0.143 120.129 120.400 -0.214 0.000 2.057 267 K HA -0.127 4.193 4.320 0.000 0.000 0.207 267 K C 2.258 178.762 176.600 -0.160 0.000 1.049 267 K CA 1.594 57.647 56.287 -0.389 0.000 0.931 267 K CB -0.314 31.588 32.500 -0.997 0.000 0.714 267 K HN 0.176 nan 8.250 nan 0.000 0.440 268 S N 1.695 117.358 115.700 -0.062 0.000 2.356 268 S HA -0.101 4.369 4.470 0.000 0.000 0.223 268 S C 2.033 176.609 174.600 -0.041 0.000 1.032 268 S CA 1.138 59.383 58.200 0.075 0.000 1.005 268 S CB -0.283 62.938 63.200 0.036 0.000 0.867 268 S HN 0.184 nan 8.310 nan 0.000 0.449 269 L N 1.264 122.432 121.223 -0.093 0.000 2.083 269 L HA -0.131 4.209 4.340 0.000 0.000 0.209 269 L C 2.751 179.592 176.870 -0.048 0.000 1.083 269 L CA 1.500 56.287 54.840 -0.087 0.000 0.752 269 L CB -0.517 41.472 42.059 -0.116 0.000 0.899 269 L HN 0.429 nan 8.230 nan 0.000 0.433 270 E N 0.460 120.641 120.200 -0.033 0.000 2.072 270 E HA -0.256 4.094 4.350 0.000 0.000 0.190 270 E C 2.029 178.644 176.600 0.024 0.000 0.982 270 E CA 0.975 57.368 56.400 -0.011 0.000 0.803 270 E CB -0.136 29.549 29.700 -0.024 0.000 0.755 270 E HN 0.413 nan 8.360 nan 0.000 0.453 271 N N 0.941 119.675 118.700 0.057 0.000 2.094 271 N HA -0.188 4.552 4.740 0.000 0.000 0.191 271 N C 1.748 177.300 175.510 0.070 0.000 1.023 271 N CA 1.158 54.284 53.050 0.126 0.000 0.857 271 N CB -0.133 38.483 38.487 0.216 0.000 1.013 271 N HN 0.280 nan 8.380 nan 0.000 0.426 272 L N -0.091 121.072 121.223 -0.101 0.000 2.591 272 L HA 0.175 4.515 4.340 0.000 0.000 0.228 272 L C 1.309 178.101 176.870 -0.131 0.000 1.133 272 L CA 0.358 55.017 54.840 -0.302 0.000 0.880 272 L CB -0.235 41.618 42.059 -0.343 0.000 1.033 272 L HN 0.255 nan 8.230 nan 0.000 0.450 273 G N 0.475 109.266 108.800 -0.016 0.000 2.203 273 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 273 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 273 G C 0.787 175.697 174.900 0.017 0.000 1.012 273 G CA 0.659 45.774 45.100 0.026 0.000 0.749 273 G HN 0.444 nan 8.290 nan 0.000 0.512 274 I N 0.058 120.630 120.570 0.003 0.000 2.500 274 I HA 0.186 4.356 4.170 0.000 0.000 0.252 274 I C 1.782 177.919 176.117 0.034 0.000 1.142 274 I CA 1.325 62.644 61.300 0.031 0.000 1.451 274 I CB -0.138 37.886 38.000 0.041 0.000 1.093 274 I HN 0.576 nan 8.210 nan 0.000 0.430 275 I N 0.000 120.576 120.570 0.010 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 275 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494