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 1oqe_1_G DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 T N -1.152 113.405 114.554 0.006 0.000 2.883 2 T HA 0.691 5.041 4.350 -0.000 0.000 0.296 2 T C -1.153 173.556 174.700 0.016 0.000 1.117 2 T CA -0.600 61.507 62.100 0.011 0.000 1.006 2 T CB 2.509 71.388 68.868 0.019 0.000 1.191 2 T HN 0.218 nan 8.240 nan 0.000 0.508 3 Q N 1.492 121.307 119.800 0.026 0.000 2.398 3 Q HA 0.351 4.691 4.340 -0.000 0.000 0.251 3 Q C -1.006 175.039 176.000 0.075 0.000 0.999 3 Q CA -0.868 54.957 55.803 0.036 0.000 0.874 3 Q CB 0.856 29.616 28.738 0.037 0.000 1.215 3 Q HN 0.548 nan 8.270 nan 0.000 0.470 4 D N 1.955 122.399 120.400 0.074 0.000 2.382 4 D HA 0.227 4.867 4.640 -0.000 0.000 0.240 4 D C -0.159 176.228 176.300 0.146 0.000 1.146 4 D CA 0.083 54.147 54.000 0.107 0.000 0.897 4 D CB 0.689 41.548 40.800 0.100 0.000 1.197 4 D HN 0.624 nan 8.370 nan 0.000 0.432 5 C N 0.148 119.535 119.300 0.144 0.000 3.302 5 C HA 0.753 5.213 4.460 -0.000 0.000 0.347 5 C C -1.181 173.747 174.990 -0.103 0.000 1.218 5 C CA -1.186 57.898 59.018 0.110 0.000 1.234 5 C CB -0.004 27.882 27.740 0.243 0.000 1.551 5 C HN 0.654 nan 8.230 nan 0.000 0.501 6 L N 1.435 122.490 121.223 -0.280 0.000 2.464 6 L HA 0.699 5.039 4.340 -0.000 0.000 0.266 6 L C -0.837 175.660 176.870 -0.621 0.000 0.965 6 L CA -0.008 54.520 54.840 -0.520 0.000 0.833 6 L CB 1.845 43.698 42.059 -0.343 0.000 1.296 6 L HN 0.985 nan 8.230 nan 0.000 0.405 7 Q N 3.424 122.732 119.800 -0.821 0.000 2.353 7 Q HA 0.590 4.930 4.340 -0.000 0.000 0.268 7 Q C -1.819 173.975 176.000 -0.343 0.000 1.045 7 Q CA -0.794 54.708 55.803 -0.502 0.000 0.811 7 Q CB 2.095 30.653 28.738 -0.300 0.000 1.305 7 Q HN 0.549 nan 8.270 nan 0.000 0.447 8 L N 3.656 124.691 121.223 -0.313 0.000 2.330 8 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 8 L C -0.702 176.183 176.870 0.024 0.000 1.013 8 L CA -0.514 54.194 54.840 -0.220 0.000 0.816 8 L CB 1.885 43.599 42.059 -0.574 0.000 1.287 8 L HN 0.698 nan 8.230 nan 0.000 0.435 9 I N 0.960 121.709 120.570 0.297 0.000 2.647 9 I HA 0.569 4.739 4.170 -0.000 0.000 0.295 9 I C -0.121 176.357 176.117 0.603 0.000 1.078 9 I CA -0.918 60.657 61.300 0.459 0.000 1.048 9 I CB 2.143 40.311 38.000 0.281 0.000 1.239 9 I HN 0.719 nan 8.210 nan 0.000 0.421 10 A N 3.394 126.522 122.820 0.513 0.000 2.540 10 A HA 0.067 4.387 4.320 -0.000 0.000 0.239 10 A C -0.346 177.304 177.584 0.110 0.000 1.061 10 A CA 0.278 52.412 52.037 0.162 0.000 0.758 10 A CB -0.060 18.948 19.000 0.014 0.000 0.991 10 A HN 0.658 nan 8.150 nan 0.000 0.502 11 D N 1.812 122.227 120.400 0.025 0.000 2.467 11 D HA 0.261 4.901 4.640 -0.000 0.000 0.220 11 D C 1.300 177.593 176.300 -0.012 0.000 1.103 11 D CA 0.359 54.377 54.000 0.030 0.000 0.886 11 D CB 0.441 41.263 40.800 0.036 0.000 1.025 11 D HN 0.420 nan 8.370 nan 0.000 0.514 12 S N 2.536 118.237 115.700 0.002 0.000 2.537 12 S HA -0.124 4.346 4.470 -0.000 0.000 0.240 12 S C 1.010 175.604 174.600 -0.010 0.000 0.981 12 S CA 0.572 58.766 58.200 -0.011 0.000 0.948 12 S CB -0.180 63.022 63.200 0.003 0.000 0.759 12 S HN 0.569 nan 8.310 nan 0.000 0.531 13 E N 1.555 121.754 120.200 -0.002 0.000 2.465 13 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 13 E C 0.230 176.826 176.600 -0.008 0.000 1.053 13 E CA 0.371 56.770 56.400 -0.001 0.000 0.869 13 E CB 0.420 30.125 29.700 0.008 0.000 0.977 13 E HN 0.783 nan 8.360 nan 0.000 0.483 14 T N -1.464 113.078 114.554 -0.019 0.000 2.909 14 T HA 0.464 4.813 4.350 -0.000 0.000 0.299 14 T C -2.962 171.715 174.700 -0.039 0.000 1.073 14 T CA -2.403 59.683 62.100 -0.024 0.000 0.999 14 T CB 2.169 71.024 68.868 -0.021 0.000 1.098 14 T HN -0.305 nan 8.240 nan 0.000 0.477 15 P HA 0.233 nan 4.420 nan 0.000 0.269 15 P C 0.326 177.595 177.300 -0.051 0.000 1.215 15 P CA -0.243 62.835 63.100 -0.037 0.000 0.780 15 P CB 0.186 31.872 31.700 -0.023 0.000 0.898 16 T N -0.251 114.269 114.554 -0.057 0.000 2.930 16 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 16 T C 0.384 175.073 174.700 -0.019 0.000 1.045 16 T CA -0.460 61.600 62.100 -0.066 0.000 1.134 16 T CB -0.186 68.639 68.868 -0.071 0.000 0.961 16 T HN 0.147 nan 8.240 nan 0.000 0.545 17 I N 2.419 122.996 120.570 0.012 0.000 2.352 17 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 17 I C 0.436 176.641 176.117 0.146 0.000 1.036 17 I CA -0.522 60.816 61.300 0.063 0.000 1.336 17 I CB 1.049 39.081 38.000 0.052 0.000 1.407 17 I HN 0.581 nan 8.210 nan 0.000 0.497 18 Q N 6.583 126.445 119.800 0.104 0.000 2.271 18 Q HA 0.489 4.829 4.340 -0.000 0.000 0.258 18 Q C -0.814 175.276 176.000 0.149 0.000 0.936 18 Q CA -0.374 55.505 55.803 0.127 0.000 0.909 18 Q CB 1.462 30.240 28.738 0.066 0.000 1.253 18 Q HN 0.460 nan 8.270 nan 0.000 0.440 19 K N 1.387 121.927 120.400 0.233 0.000 2.606 19 K HA 0.449 4.769 4.320 -0.000 0.000 0.259 19 K C -0.530 176.233 176.600 0.272 0.000 1.001 19 K CA 0.053 56.465 56.287 0.207 0.000 0.881 19 K CB 0.770 33.358 32.500 0.146 0.000 1.288 19 K HN 0.694 nan 8.250 nan 0.000 0.452 20 G N 3.752 112.660 108.800 0.180 0.000 2.386 20 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.295 20 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.295 20 G C 0.301 175.355 174.900 0.257 0.000 0.979 20 G CA 1.486 46.703 45.100 0.195 0.000 1.193 20 G HN 2.046 nan 8.290 nan 0.000 0.508 21 S N -3.550 112.232 115.700 0.137 0.000 3.380 21 S HA -0.285 4.185 4.470 -0.000 0.000 0.300 21 S C 0.281 174.813 174.600 -0.113 0.000 1.255 21 S CA 1.874 60.081 58.200 0.011 0.000 0.963 21 S CB -2.233 60.938 63.200 -0.049 0.000 1.106 21 S HN 1.832 nan 8.310 nan 0.000 0.629 22 Y N 0.595 120.899 120.300 0.006 0.000 2.524 22 Y HA 0.688 5.238 4.550 -0.000 0.000 0.344 22 Y C 0.762 176.584 175.900 -0.129 0.000 1.012 22 Y CA -0.560 57.473 58.100 -0.111 0.000 1.068 22 Y CB 2.235 40.600 38.460 -0.159 0.000 1.249 22 Y HN 0.209 nan 8.280 nan 0.000 0.468 23 T N 3.458 117.929 114.554 -0.138 0.000 2.797 23 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 23 T C -1.281 173.213 174.700 -0.343 0.000 0.991 23 T CA -0.556 61.476 62.100 -0.113 0.000 0.979 23 T CB 0.193 69.008 68.868 -0.090 0.000 0.943 23 T HN 0.222 nan 8.240 nan 0.000 0.444 24 F N 1.655 121.575 119.950 -0.049 0.000 2.482 24 F HA 0.479 5.006 4.527 -0.000 0.000 0.331 24 F C 0.247 175.890 175.800 -0.260 0.000 1.115 24 F CA -1.115 56.815 58.000 -0.116 0.000 0.955 24 F CB 1.289 40.242 39.000 -0.079 0.000 1.136 24 F HN 0.199 nan 8.300 nan 0.000 0.452 25 V N 4.729 124.455 119.914 -0.314 0.000 2.637 25 V HA 0.138 4.258 4.120 -0.000 0.000 0.296 25 V C -2.134 173.452 176.094 -0.846 0.000 1.046 25 V CA -1.412 60.474 62.300 -0.691 0.000 1.066 25 V CB 0.596 31.693 31.823 -1.210 0.000 0.968 25 V HN 0.484 nan 8.190 nan 0.000 0.483 26 P HA 0.182 nan 4.420 nan 0.000 0.280 26 P C -0.954 176.138 177.300 -0.348 0.000 1.300 26 P CA -0.150 62.747 63.100 -0.340 0.000 0.785 26 P CB 0.231 31.825 31.700 -0.177 0.000 0.874 27 W N 4.144 125.470 121.300 0.044 0.000 2.375 27 W HA 0.560 5.220 4.660 -0.000 0.000 0.336 27 W C -0.162 176.382 176.519 0.041 0.000 1.160 27 W CA -0.769 56.609 57.345 0.055 0.000 1.266 27 W CB 0.842 30.352 29.460 0.082 0.000 1.195 27 W HN 0.171 nan 8.180 nan 0.000 0.599 28 L N 3.010 124.460 121.223 0.378 0.000 2.401 28 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 28 L C -1.025 175.948 176.870 0.172 0.000 0.991 28 L CA -1.071 53.895 54.840 0.209 0.000 0.818 28 L CB 1.523 43.680 42.059 0.163 0.000 1.321 28 L HN 0.341 nan 8.230 nan 0.000 0.413 29 L N 2.700 123.983 121.223 0.099 0.000 2.462 29 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 29 L C 1.022 177.932 176.870 0.066 0.000 1.166 29 L CA 1.125 55.991 54.840 0.044 0.000 0.880 29 L CB 1.128 43.200 42.059 0.021 0.000 1.142 29 L HN 0.858 nan 8.230 nan 0.000 0.473 30 S N 4.876 120.601 115.700 0.041 0.000 2.398 30 S HA 0.280 4.750 4.470 -0.000 0.000 0.220 30 S C -0.018 174.710 174.600 0.213 0.000 1.046 30 S CA 0.525 58.799 58.200 0.124 0.000 0.953 30 S CB -0.043 63.239 63.200 0.137 0.000 0.856 30 S HN 0.700 nan 8.310 nan 0.000 0.506 31 F N -0.016 119.941 119.950 0.012 0.000 2.725 31 F HA 0.659 5.186 4.527 -0.000 0.000 0.309 31 F C -1.367 174.434 175.800 0.001 0.000 1.132 31 F CA -1.165 56.840 58.000 0.009 0.000 0.957 31 F CB 0.994 40.001 39.000 0.011 0.000 1.286 31 F HN -0.040 nan 8.300 nan 0.000 0.440 32 K N 3.200 123.654 120.400 0.090 0.000 2.397 32 K HA 0.637 4.957 4.320 -0.000 0.000 0.253 32 K C -1.696 175.021 176.600 0.195 0.000 0.932 32 K CA -0.873 55.402 56.287 -0.020 0.000 0.795 32 K CB 2.135 34.618 32.500 -0.028 0.000 1.159 32 K HN 1.016 nan 8.250 nan 0.000 0.424 33 R N 2.990 123.602 120.500 0.187 0.000 2.502 33 R HA 0.464 4.804 4.340 -0.000 0.000 0.300 33 R C -0.484 175.888 176.300 0.120 0.000 0.984 33 R CA 0.353 56.577 56.100 0.208 0.000 0.882 33 R CB 1.407 31.904 30.300 0.328 0.000 1.180 33 R HN 0.932 nan 8.270 nan 0.000 0.444 34 G N 1.576 110.427 108.800 0.085 0.000 2.615 34 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 34 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 34 G C 0.137 175.066 174.900 0.048 0.000 1.339 34 G CA 0.006 45.144 45.100 0.063 0.000 0.884 34 G HN 0.799 nan 8.290 nan 0.000 0.559 35 S N -1.592 114.135 115.700 0.046 0.000 2.589 35 S HA 0.558 5.028 4.470 -0.000 0.000 0.235 35 S C 2.313 176.939 174.600 0.044 0.000 1.051 35 S CA 1.255 59.477 58.200 0.036 0.000 0.978 35 S CB 0.559 63.777 63.200 0.031 0.000 0.929 35 S HN 2.190 nan 8.310 nan 0.000 0.523 36 A N 1.561 124.426 122.820 0.075 0.000 2.024 36 A HA 0.320 4.640 4.320 -0.000 0.000 0.220 36 A C 0.780 178.417 177.584 0.088 0.000 1.164 36 A CA 0.810 52.922 52.037 0.124 0.000 0.643 36 A CB -0.467 18.663 19.000 0.217 0.000 0.806 36 A HN 0.580 nan 8.150 nan 0.000 0.451 37 L N -1.007 120.237 121.223 0.035 0.000 2.381 37 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 37 L C -0.523 176.302 176.870 -0.075 0.000 0.997 37 L CA -0.513 54.295 54.840 -0.054 0.000 0.818 37 L CB 2.190 44.197 42.059 -0.087 0.000 1.310 37 L HN 0.180 nan 8.230 nan 0.000 0.416 38 E N 0.791 120.931 120.200 -0.101 0.000 2.416 38 E HA 0.351 4.701 4.350 -0.000 0.000 0.273 38 E C -1.487 175.050 176.600 -0.107 0.000 0.935 38 E CA -0.867 55.481 56.400 -0.086 0.000 0.784 38 E CB 2.851 32.516 29.700 -0.057 0.000 1.301 38 E HN 0.614 nan 8.360 nan 0.000 0.454 39 E N 1.714 121.863 120.200 -0.084 0.000 2.231 39 E HA 0.465 4.815 4.350 -0.000 0.000 0.277 39 E C -0.762 175.814 176.600 -0.040 0.000 0.999 39 E CA -0.843 55.514 56.400 -0.072 0.000 0.827 39 E CB 1.955 31.623 29.700 -0.054 0.000 1.101 39 E HN 0.161 nan 8.360 nan 0.000 0.393 40 K N 2.877 123.261 120.400 -0.027 0.000 2.656 40 K HA 0.076 4.396 4.320 -0.000 0.000 0.253 40 K C -1.103 175.494 176.600 -0.004 0.000 1.002 40 K CA -0.406 55.869 56.287 -0.019 0.000 0.880 40 K CB 0.994 33.473 32.500 -0.035 0.000 1.232 40 K HN 0.750 nan 8.250 nan 0.000 0.456 41 E N 3.295 123.496 120.200 0.002 0.000 2.228 41 E HA -0.357 3.993 4.350 -0.000 0.000 0.213 41 E C -0.316 176.299 176.600 0.024 0.000 1.282 41 E CA 0.882 57.282 56.400 -0.001 0.000 0.707 41 E CB -1.307 28.376 29.700 -0.028 0.000 1.150 41 E HN 0.952 nan 8.360 nan 0.000 0.362 42 N N -0.825 117.925 118.700 0.083 0.000 2.800 42 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 42 N C -0.567 175.097 175.510 0.257 0.000 1.078 42 N CA 1.733 54.902 53.050 0.199 0.000 0.804 42 N CB -0.124 38.446 38.487 0.137 0.000 1.135 42 N HN 0.358 nan 8.380 nan 0.000 0.565 43 K N 0.054 120.530 120.400 0.127 0.000 2.409 43 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 43 K C -0.378 176.224 176.600 0.003 0.000 1.036 43 K CA -0.689 55.663 56.287 0.108 0.000 0.871 43 K CB 1.544 34.073 32.500 0.048 0.000 1.374 43 K HN 0.009 nan 8.250 nan 0.000 0.459 44 I N 2.599 123.138 120.570 -0.050 0.000 2.330 44 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 44 I C -0.936 175.081 176.117 -0.166 0.000 1.001 44 I CA -0.893 60.296 61.300 -0.184 0.000 1.193 44 I CB 1.148 38.926 38.000 -0.371 0.000 1.345 44 I HN 0.254 nan 8.210 nan 0.000 0.461 45 L N 8.605 129.739 121.223 -0.150 0.000 2.289 45 L HA 0.454 4.794 4.340 -0.000 0.000 0.285 45 L C -0.419 176.350 176.870 -0.169 0.000 1.049 45 L CA -0.198 54.559 54.840 -0.138 0.000 0.804 45 L CB 1.493 43.496 42.059 -0.094 0.000 1.195 45 L HN 0.273 nan 8.230 nan 0.000 0.428 46 V N 6.506 126.302 119.914 -0.196 0.000 2.461 46 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 46 V C 0.722 176.755 176.094 -0.101 0.000 1.047 46 V CA -0.480 61.691 62.300 -0.215 0.000 0.955 46 V CB 0.959 32.593 31.823 -0.316 0.000 0.988 46 V HN 0.779 nan 8.190 nan 0.000 0.471 47 K N 2.702 123.079 120.400 -0.037 0.000 2.360 47 K HA 0.342 4.662 4.320 -0.000 0.000 0.196 47 K C 0.142 176.763 176.600 0.034 0.000 1.049 47 K CA 0.202 56.486 56.287 -0.005 0.000 1.049 47 K CB 0.964 33.465 32.500 0.001 0.000 0.881 47 K HN 0.696 nan 8.250 nan 0.000 0.542 48 E N 1.077 121.332 120.200 0.092 0.000 2.278 48 E HA 0.106 4.456 4.350 -0.000 0.000 0.272 48 E C -0.883 175.835 176.600 0.198 0.000 0.890 48 E CA -0.428 56.044 56.400 0.120 0.000 0.770 48 E CB 2.091 31.864 29.700 0.122 0.000 1.212 48 E HN 0.026 nan 8.360 nan 0.000 0.415 49 T N 0.401 115.028 114.554 0.122 0.000 2.898 49 T HA 0.685 5.035 4.350 -0.000 0.000 0.301 49 T C 0.559 175.335 174.700 0.126 0.000 1.049 49 T CA 0.453 62.635 62.100 0.137 0.000 1.095 49 T CB 1.154 70.052 68.868 0.050 0.000 0.976 49 T HN 0.682 nan 8.240 nan 0.000 0.539 50 G N 1.136 110.013 108.800 0.128 0.000 2.344 50 G HA2 0.336 4.296 3.960 -0.000 0.000 0.282 50 G HA3 0.336 4.296 3.960 -0.000 0.000 0.282 50 G C -2.074 172.708 174.900 -0.197 0.000 1.281 50 G CA -1.042 44.014 45.100 -0.072 0.000 0.877 50 G HN 0.714 nan 8.290 nan 0.000 0.494 51 Y N -0.040 120.155 120.300 -0.174 0.000 2.328 51 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 51 Y C -0.265 175.494 175.900 -0.235 0.000 1.008 51 Y CA -0.195 57.879 58.100 -0.044 0.000 1.129 51 Y CB 1.488 39.946 38.460 -0.003 0.000 1.185 51 Y HN 0.361 nan 8.280 nan 0.000 0.476 52 F N 3.028 123.102 119.950 0.207 0.000 2.546 52 F HA 0.393 4.920 4.527 -0.000 0.000 0.320 52 F C -0.754 175.206 175.800 0.267 0.000 1.076 52 F CA -1.410 56.706 58.000 0.193 0.000 0.928 52 F CB 1.265 40.318 39.000 0.089 0.000 1.189 52 F HN 0.276 nan 8.300 nan 0.000 0.465 53 F N 4.317 124.453 119.950 0.310 0.000 2.405 53 F HA 0.693 5.220 4.527 -0.000 0.000 0.355 53 F C -0.855 175.108 175.800 0.271 0.000 1.121 53 F CA -1.043 57.106 58.000 0.248 0.000 1.112 53 F CB 0.289 39.410 39.000 0.202 0.000 1.126 53 F HN 0.255 nan 8.300 nan 0.000 0.481 54 I N 7.973 128.344 120.570 -0.331 0.000 2.433 54 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 54 I C -1.187 174.647 176.117 -0.473 0.000 1.001 54 I CA -1.015 60.113 61.300 -0.287 0.000 1.119 54 I CB 1.596 39.612 38.000 0.026 0.000 1.289 54 I HN 0.625 nan 8.210 nan 0.000 0.438 55 Y N 3.185 123.270 120.300 -0.357 0.000 2.588 55 Y HA 0.965 5.515 4.550 -0.000 0.000 0.343 55 Y C -0.446 175.434 175.900 -0.035 0.000 1.065 55 Y CA -1.258 56.642 58.100 -0.334 0.000 1.038 55 Y CB 1.863 40.165 38.460 -0.263 0.000 1.297 55 Y HN 0.618 nan 8.280 nan 0.000 0.467 56 G N 1.032 109.800 108.800 -0.054 0.000 2.732 56 G HA2 0.494 4.454 3.960 -0.000 0.000 0.296 56 G HA3 0.494 4.454 3.960 -0.000 0.000 0.296 56 G C -2.593 172.214 174.900 -0.154 0.000 1.448 56 G CA -0.967 44.133 45.100 0.000 0.000 0.911 56 G HN 0.876 nan 8.290 nan 0.000 0.528 57 Q N 0.100 119.666 119.800 -0.390 0.000 2.345 57 Q HA 0.717 5.057 4.340 -0.000 0.000 0.275 57 Q C -1.835 173.869 176.000 -0.493 0.000 1.063 57 Q CA -0.732 54.829 55.803 -0.403 0.000 0.819 57 Q CB 3.012 31.382 28.738 -0.614 0.000 1.356 57 Q HN 0.543 nan 8.270 nan 0.000 0.418 58 V N 3.461 123.153 119.914 -0.371 0.000 2.841 58 V HA 0.423 4.543 4.120 -0.000 0.000 0.310 58 V C -0.870 174.948 176.094 -0.460 0.000 1.090 58 V CA -0.831 61.157 62.300 -0.520 0.000 0.930 58 V CB 2.042 33.364 31.823 -0.834 0.000 1.014 58 V HN 0.805 nan 8.190 nan 0.000 0.425 59 L N 4.671 125.639 121.223 -0.424 0.000 2.262 59 L HA 0.560 4.899 4.340 -0.000 0.000 0.288 59 L C -1.315 175.328 176.870 -0.379 0.000 1.035 59 L CA -0.389 54.299 54.840 -0.254 0.000 0.820 59 L CB 0.644 42.638 42.059 -0.108 0.000 1.204 59 L HN 0.644 nan 8.230 nan 0.000 0.424 60 Y N 2.151 122.444 120.300 -0.011 0.000 2.313 60 Y HA 0.231 4.781 4.550 -0.000 0.000 0.332 60 Y C 1.227 177.118 175.900 -0.015 0.000 1.071 60 Y CA -0.438 57.649 58.100 -0.021 0.000 1.169 60 Y CB 1.602 40.048 38.460 -0.023 0.000 1.192 60 Y HN 0.559 nan 8.280 nan 0.000 0.487 61 T N -2.048 112.567 114.554 0.103 0.000 3.442 61 T HA 0.147 4.497 4.350 -0.000 0.000 0.295 61 T C -0.721 174.013 174.700 0.058 0.000 1.007 61 T CA -0.590 61.546 62.100 0.060 0.000 0.962 61 T CB -0.193 68.688 68.868 0.022 0.000 1.187 61 T HN 0.490 nan 8.240 nan 0.000 0.490 62 D N 2.179 122.630 120.400 0.085 0.000 2.192 62 D HA 0.242 4.882 4.640 -0.000 0.000 0.246 62 D C 0.626 176.943 176.300 0.029 0.000 1.042 62 D CA -0.627 53.405 54.000 0.052 0.000 0.847 62 D CB 1.921 42.759 40.800 0.065 0.000 1.186 62 D HN 0.444 nan 8.370 nan 0.000 0.461 63 K N 1.216 121.629 120.400 0.022 0.000 2.520 63 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 63 K C 0.336 176.955 176.600 0.031 0.000 1.035 63 K CA -0.232 56.069 56.287 0.024 0.000 1.188 63 K CB -0.208 32.308 32.500 0.028 0.000 0.894 63 K HN 0.073 nan 8.250 nan 0.000 0.497 64 T N 2.135 116.693 114.554 0.007 0.000 3.650 64 T HA -0.111 4.239 4.350 -0.000 0.000 0.254 64 T C 0.114 174.849 174.700 0.059 0.000 1.130 64 T CA 0.732 62.850 62.100 0.030 0.000 0.984 64 T CB -1.241 67.608 68.868 -0.032 0.000 1.039 64 T HN 0.697 nan 8.240 nan 0.000 0.586 65 Y N -1.435 118.839 120.300 -0.042 0.000 3.049 65 Y HA -0.408 4.142 4.550 -0.000 0.000 0.478 65 Y C -0.069 175.793 175.900 -0.063 0.000 1.177 65 Y CA 0.815 58.888 58.100 -0.044 0.000 2.663 65 Y CB -1.688 36.748 38.460 -0.040 0.000 0.854 65 Y HN 0.458 nan 8.280 nan 0.000 0.525 66 A N 1.724 123.962 122.820 -0.969 0.000 2.456 66 A HA 0.747 5.067 4.320 -0.000 0.000 0.288 66 A C -0.621 176.589 177.584 -0.624 0.000 1.042 66 A CA -0.337 51.184 52.037 -0.859 0.000 0.738 66 A CB 1.097 19.359 19.000 -1.230 0.000 1.266 66 A HN 0.330 nan 8.150 nan 0.000 0.407 67 M N 1.027 120.306 119.600 -0.534 0.000 2.690 67 M HA 0.883 5.363 4.480 -0.000 0.000 0.302 67 M C 0.350 176.183 176.300 -0.779 0.000 1.234 67 M CA -0.187 54.702 55.300 -0.685 0.000 0.853 67 M CB 1.856 33.926 32.600 -0.884 0.000 1.748 67 M HN 1.541 nan 8.290 nan 0.000 0.469 68 G N 0.336 108.643 108.800 -0.821 0.000 2.313 68 G HA2 0.475 4.435 3.960 -0.000 0.000 0.296 68 G HA3 0.475 4.435 3.960 -0.000 0.000 0.296 68 G C -1.860 173.037 174.900 -0.006 0.000 1.356 68 G CA -0.781 44.072 45.100 -0.411 0.000 0.833 68 G HN 1.043 nan 8.290 nan 0.000 0.552 69 H N -1.559 117.522 119.070 0.017 0.000 2.949 69 H HA 0.803 5.359 4.556 -0.000 0.000 0.356 69 H C -1.371 173.952 175.328 -0.008 0.000 1.212 69 H CA -1.077 54.984 56.048 0.022 0.000 1.136 69 H CB 1.597 31.394 29.762 0.058 0.000 1.869 69 H HN 0.592 nan 8.280 nan 0.000 0.556 70 L N 1.477 122.749 121.223 0.081 0.000 2.365 70 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 70 L C -0.266 176.626 176.870 0.037 0.000 1.000 70 L CA -0.910 53.944 54.840 0.022 0.000 0.819 70 L CB 2.369 44.441 42.059 0.022 0.000 1.284 70 L HN 0.427 nan 8.230 nan 0.000 0.418 71 I N 2.682 123.281 120.570 0.048 0.000 2.312 71 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 71 I C -0.307 175.816 176.117 0.011 0.000 1.008 71 I CA -0.218 61.120 61.300 0.064 0.000 1.226 71 I CB 1.396 39.536 38.000 0.232 0.000 1.371 71 I HN 0.648 nan 8.210 nan 0.000 0.468 72 Q N 6.023 125.832 119.800 0.014 0.000 2.351 72 Q HA 0.585 4.925 4.340 -0.000 0.000 0.273 72 Q C -0.630 175.364 176.000 -0.011 0.000 1.077 72 Q CA -1.008 54.783 55.803 -0.019 0.000 0.843 72 Q CB 3.118 31.847 28.738 -0.015 0.000 1.367 72 Q HN 0.481 nan 8.270 nan 0.000 0.449 73 R N 1.350 121.821 120.500 -0.048 0.000 2.437 73 R HA 0.325 4.665 4.340 -0.000 0.000 0.310 73 R C -1.154 175.115 176.300 -0.051 0.000 0.955 73 R CA -0.523 55.544 56.100 -0.055 0.000 0.851 73 R CB 0.986 31.239 30.300 -0.077 0.000 1.161 73 R HN 0.478 nan 8.270 nan 0.000 0.446 74 K N 4.162 124.530 120.400 -0.053 0.000 2.292 74 K HA 0.201 4.521 4.320 -0.000 0.000 0.270 74 K C -0.577 175.987 176.600 -0.061 0.000 1.062 74 K CA -0.415 55.841 56.287 -0.052 0.000 0.916 74 K CB 1.446 33.915 32.500 -0.053 0.000 1.166 74 K HN 0.374 nan 8.250 nan 0.000 0.458 75 K N 1.758 122.130 120.400 -0.047 0.000 2.412 75 K HA -0.001 4.319 4.320 -0.000 0.000 0.281 75 K C 1.212 177.779 176.600 -0.056 0.000 1.027 75 K CA -0.311 55.950 56.287 -0.043 0.000 0.989 75 K CB 0.886 33.387 32.500 0.001 0.000 0.935 75 K HN 0.284 nan 8.250 nan 0.000 0.475 76 V N 1.282 121.131 119.914 -0.109 0.000 2.488 76 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 76 V C 0.644 176.744 176.094 0.010 0.000 1.046 76 V CA 0.921 63.148 62.300 -0.122 0.000 1.053 76 V CB -0.779 30.863 31.823 -0.301 0.000 0.679 76 V HN 0.677 nan 8.190 nan 0.000 0.458 77 H N -0.473 118.562 119.070 -0.058 0.000 2.481 77 H HA 0.698 5.253 4.556 -0.000 0.000 0.333 77 H C -1.124 174.121 175.328 -0.139 0.000 1.066 77 H CA -0.799 55.170 56.048 -0.132 0.000 1.209 77 H CB 2.088 31.822 29.762 -0.047 0.000 1.445 77 H HN 0.089 nan 8.280 nan 0.000 0.488 78 V N 4.201 123.998 119.914 -0.195 0.000 2.656 78 V HA 0.347 4.467 4.120 -0.000 0.000 0.307 78 V C -0.835 175.023 176.094 -0.393 0.000 1.051 78 V CA -0.851 61.368 62.300 -0.135 0.000 0.893 78 V CB 1.518 33.297 31.823 -0.072 0.000 0.999 78 V HN 0.535 nan 8.190 nan 0.000 0.426 79 F N 1.501 121.458 119.950 0.013 0.000 2.546 79 F HA 0.781 5.308 4.527 -0.000 0.000 0.320 79 F C 1.190 176.990 175.800 -0.000 0.000 1.076 79 F CA 0.439 58.440 58.000 0.001 0.000 0.928 79 F CB 1.834 40.835 39.000 0.002 0.000 1.189 79 F HN 0.839 nan 8.300 nan 0.000 0.465 80 G N 2.247 111.147 108.800 0.166 0.000 2.690 80 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.334 80 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.334 80 G C 0.557 175.492 174.900 0.059 0.000 1.250 80 G CA 0.964 46.121 45.100 0.096 0.000 0.994 80 G HN 0.887 nan 8.290 nan 0.000 0.549 81 D N 1.700 122.134 120.400 0.056 0.000 2.427 81 D HA 0.219 4.859 4.640 -0.000 0.000 0.224 81 D C 0.627 176.950 176.300 0.040 0.000 1.157 81 D CA 0.318 54.340 54.000 0.037 0.000 0.828 81 D CB -0.303 40.514 40.800 0.028 0.000 0.974 81 D HN 0.701 nan 8.370 nan 0.000 0.498 82 E N 0.007 120.243 120.200 0.060 0.000 2.422 82 E HA 0.168 4.518 4.350 -0.000 0.000 0.260 82 E C -0.399 176.222 176.600 0.034 0.000 1.108 82 E CA -0.499 55.936 56.400 0.058 0.000 0.943 82 E CB 0.920 30.680 29.700 0.099 0.000 0.961 82 E HN 0.086 nan 8.360 nan 0.000 0.443 83 L N 1.552 122.790 121.223 0.024 0.000 2.312 83 L HA 0.045 4.385 4.340 -0.000 0.000 0.281 83 L C 1.252 178.127 176.870 0.007 0.000 1.070 83 L CA 0.477 55.323 54.840 0.010 0.000 0.805 83 L CB 1.512 43.574 42.059 0.004 0.000 1.174 83 L HN 0.591 nan 8.230 nan 0.000 0.434 84 S N 2.407 118.105 115.700 -0.004 0.000 2.527 84 S HA 0.126 4.595 4.470 -0.000 0.000 0.222 84 S C 0.467 175.055 174.600 -0.020 0.000 0.985 84 S CA 0.004 58.198 58.200 -0.010 0.000 0.921 84 S CB 0.125 63.314 63.200 -0.019 0.000 0.772 84 S HN 0.373 nan 8.310 nan 0.000 0.529 85 L N 2.958 124.167 121.223 -0.023 0.000 2.294 85 L HA 0.596 4.936 4.340 -0.000 0.000 0.283 85 L C -1.381 175.469 176.870 -0.033 0.000 1.015 85 L CA -0.463 54.357 54.840 -0.033 0.000 0.831 85 L CB 1.454 43.490 42.059 -0.038 0.000 1.217 85 L HN 0.050 nan 8.230 nan 0.000 0.420 86 V N 3.708 123.596 119.914 -0.044 0.000 2.459 86 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 86 V C 0.457 176.501 176.094 -0.083 0.000 1.029 86 V CA -0.586 61.679 62.300 -0.058 0.000 0.874 86 V CB 2.009 33.793 31.823 -0.064 0.000 0.985 86 V HN 0.822 nan 8.190 nan 0.000 0.438 87 T N 5.264 119.766 114.554 -0.086 0.000 2.738 87 T HA 0.339 4.689 4.350 -0.000 0.000 0.298 87 T C 0.862 175.441 174.700 -0.201 0.000 0.962 87 T CA -0.484 61.552 62.100 -0.107 0.000 0.972 87 T CB 0.476 69.310 68.868 -0.058 0.000 0.928 87 T HN 0.280 nan 8.240 nan 0.000 0.474 88 L N 4.546 125.562 121.223 -0.344 0.000 1.988 88 L HA 0.370 4.710 4.340 -0.000 0.000 0.207 88 L C 0.382 176.662 176.870 -0.985 0.000 1.071 88 L CA 1.528 55.898 54.840 -0.783 0.000 0.744 88 L CB -0.788 40.609 42.059 -1.102 0.000 0.893 88 L HN 0.727 nan 8.230 nan 0.000 0.433 89 F N -1.202 118.738 119.950 -0.016 0.000 2.565 89 F HA 0.592 5.119 4.527 0.000 0.000 0.313 89 F C 0.207 175.964 175.800 -0.071 0.000 1.091 89 F CA -1.057 56.921 58.000 -0.036 0.000 0.915 89 F CB 1.467 40.441 39.000 -0.043 0.000 1.208 89 F HN -0.107 nan 8.300 nan 0.000 0.453 90 R N 1.381 121.923 120.500 0.070 0.000 2.698 90 R HA 0.911 5.250 4.340 -0.000 0.000 0.275 90 R C -1.692 174.547 176.300 -0.101 0.000 1.001 90 R CA -0.688 55.379 56.100 -0.056 0.000 0.896 90 R CB 1.796 32.065 30.300 -0.051 0.000 1.218 90 R HN 0.955 nan 8.270 nan 0.000 0.462 91 c N 1.129 119.592 118.600 -0.227 0.000 3.080 91 c HA 0.867 5.437 4.570 -0.000 0.000 0.307 91 c C -0.556 173.414 174.090 -0.200 0.000 1.311 91 c CA -0.930 55.286 56.329 -0.189 0.000 1.533 91 c CB 0.750 43.153 42.510 -0.179 0.000 1.970 91 c HN 0.882 nan 8.230 nan 0.000 0.467 92 I N 1.320 121.802 120.570 -0.146 0.000 2.686 92 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 92 I C -1.113 174.920 176.117 -0.140 0.000 1.114 92 I CA -0.371 60.822 61.300 -0.179 0.000 1.038 92 I CB 2.082 39.988 38.000 -0.157 0.000 1.238 92 I HN 0.611 nan 8.210 nan 0.000 0.420 93 Q N 4.071 123.755 119.800 -0.192 0.000 2.304 93 Q HA 0.424 4.764 4.340 -0.000 0.000 0.270 93 Q C -1.155 174.750 176.000 -0.159 0.000 1.035 93 Q CA -0.755 54.974 55.803 -0.124 0.000 0.781 93 Q CB 2.758 31.453 28.738 -0.072 0.000 1.261 93 Q HN 0.501 nan 8.270 nan 0.000 0.444 94 N N 2.325 120.969 118.700 -0.093 0.000 2.518 94 N HA 0.272 5.012 4.740 -0.000 0.000 0.266 94 N C -0.284 175.193 175.510 -0.055 0.000 1.196 94 N CA 0.192 53.196 53.050 -0.076 0.000 0.947 94 N CB 0.687 39.171 38.487 -0.005 0.000 1.098 94 N HN 0.387 nan 8.380 nan 0.000 0.450 95 M N 2.017 121.587 119.600 -0.050 0.000 2.436 95 M HA 0.493 4.973 4.480 -0.000 0.000 0.331 95 M C -2.168 174.145 176.300 0.021 0.000 1.135 95 M CA -2.249 53.041 55.300 -0.016 0.000 0.987 95 M CB 0.829 33.408 32.600 -0.035 0.000 1.687 95 M HN 0.192 nan 8.290 nan 0.000 0.445 96 P HA 0.347 nan 4.420 nan 0.000 0.278 96 P C 0.215 177.533 177.300 0.031 0.000 1.258 96 P CA -0.347 62.771 63.100 0.029 0.000 0.811 96 P CB 1.152 32.868 31.700 0.026 0.000 1.063 97 E N -0.420 119.797 120.200 0.029 0.000 2.170 97 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 97 E C 1.397 178.010 176.600 0.022 0.000 0.981 97 E CA 1.436 57.852 56.400 0.026 0.000 0.830 97 E CB -0.234 29.479 29.700 0.022 0.000 0.775 97 E HN 0.628 nan 8.360 nan 0.000 0.470 98 T N -1.207 113.359 114.554 0.020 0.000 2.673 98 T HA -0.006 4.344 4.350 -0.000 0.000 0.248 98 T C 0.959 175.670 174.700 0.019 0.000 1.080 98 T CA 0.497 62.608 62.100 0.018 0.000 1.203 98 T CB -0.209 68.669 68.868 0.016 0.000 0.893 98 T HN 0.047 nan 8.240 nan 0.000 0.404 99 L N 2.768 124.003 121.223 0.021 0.000 2.506 99 L HA 0.421 4.761 4.340 -0.000 0.000 0.247 99 L C -2.698 174.189 176.870 0.027 0.000 1.141 99 L CA -2.190 52.663 54.840 0.022 0.000 0.973 99 L CB 1.095 43.166 42.059 0.020 0.000 1.319 99 L HN 0.160 nan 8.230 nan 0.000 0.455 100 P HA -0.024 nan 4.420 nan 0.000 0.255 100 P C -0.624 176.705 177.300 0.048 0.000 1.173 100 P CA 0.511 63.635 63.100 0.040 0.000 0.780 100 P CB 0.208 31.933 31.700 0.041 0.000 0.758 101 N N 3.175 121.908 118.700 0.054 0.000 2.824 101 N HA 0.148 4.888 4.740 -0.000 0.000 0.224 101 N C -1.298 174.255 175.510 0.071 0.000 1.418 101 N CA -0.313 52.772 53.050 0.057 0.000 0.743 101 N CB 0.517 39.029 38.487 0.042 0.000 1.395 101 N HN 0.278 nan 8.380 nan 0.000 0.548 102 N N 0.783 119.547 118.700 0.107 0.000 2.352 102 N HA 0.299 5.039 4.740 -0.000 0.000 0.291 102 N C -0.631 174.994 175.510 0.191 0.000 1.040 102 N CA -0.294 52.833 53.050 0.128 0.000 0.864 102 N CB 2.120 40.675 38.487 0.113 0.000 1.440 102 N HN 0.297 nan 8.380 nan 0.000 0.483 103 S N -0.010 115.781 115.700 0.151 0.000 2.509 103 S HA 0.598 5.068 4.470 -0.000 0.000 0.297 103 S C -0.230 174.496 174.600 0.208 0.000 1.118 103 S CA -0.740 57.551 58.200 0.153 0.000 1.074 103 S CB 1.525 64.779 63.200 0.089 0.000 1.038 103 S HN 0.583 nan 8.310 nan 0.000 0.498 104 c N 4.196 122.967 118.600 0.285 0.000 2.396 104 c HA 0.725 5.295 4.570 -0.000 0.000 0.321 104 c C -1.052 173.233 174.090 0.325 0.000 1.233 104 c CA -0.704 55.792 56.329 0.278 0.000 1.440 104 c CB -0.176 42.478 42.510 0.240 0.000 2.110 104 c HN 0.987 nan 8.230 nan 0.000 0.473 105 Y N 4.482 124.863 120.300 0.135 0.000 2.409 105 Y HA 0.693 5.243 4.550 -0.000 0.000 0.339 105 Y C -0.072 175.892 175.900 0.107 0.000 1.033 105 Y CA 0.145 58.325 58.100 0.133 0.000 1.094 105 Y CB 1.560 40.098 38.460 0.130 0.000 1.210 105 Y HN 0.776 nan 8.280 nan 0.000 0.456 106 S N 3.736 119.180 115.700 -0.426 0.000 2.537 106 S HA 0.914 5.384 4.470 -0.000 0.000 0.270 106 S C -1.713 172.562 174.600 -0.542 0.000 1.142 106 S CA -0.016 58.013 58.200 -0.286 0.000 0.870 106 S CB 1.160 64.278 63.200 -0.137 0.000 1.112 106 S HN 1.241 nan 8.310 nan 0.000 0.466 107 A N 1.788 124.348 122.820 -0.434 0.000 2.612 107 A HA 0.991 5.311 4.320 -0.000 0.000 0.293 107 A C -0.141 176.920 177.584 -0.870 0.000 1.075 107 A CA -0.148 51.511 52.037 -0.631 0.000 0.680 107 A CB 1.053 19.821 19.000 -0.387 0.000 1.279 107 A HN 1.692 nan 8.150 nan 0.000 0.411 108 G N -0.722 107.353 108.800 -1.208 0.000 2.488 108 G HA2 0.577 4.537 3.960 -0.000 0.000 0.301 108 G HA3 0.577 4.537 3.960 -0.000 0.000 0.301 108 G C -1.670 173.124 174.900 -0.177 0.000 1.339 108 G CA -0.525 44.050 45.100 -0.875 0.000 0.803 108 G HN 0.824 nan 8.290 nan 0.000 0.482 109 I N 0.459 121.191 120.570 0.271 0.000 2.493 109 I HA 0.727 4.897 4.170 -0.000 0.000 0.298 109 I C 0.303 176.706 176.117 0.478 0.000 0.998 109 I CA -0.795 60.747 61.300 0.404 0.000 1.137 109 I CB 2.026 40.245 38.000 0.365 0.000 1.310 109 I HN 0.812 nan 8.210 nan 0.000 0.445 110 A N 4.805 127.876 122.820 0.418 0.000 2.594 110 A HA 0.584 4.904 4.320 -0.000 0.000 0.295 110 A C -1.180 176.518 177.584 0.190 0.000 1.071 110 A CA -0.771 51.437 52.037 0.285 0.000 0.685 110 A CB 1.777 20.888 19.000 0.185 0.000 1.285 110 A HN 0.690 nan 8.150 nan 0.000 0.405 111 K N 1.592 121.990 120.400 -0.003 0.000 2.227 111 K HA 0.700 5.020 4.320 -0.000 0.000 0.280 111 K C -1.271 175.280 176.600 -0.082 0.000 1.041 111 K CA -0.197 55.925 56.287 -0.275 0.000 0.905 111 K CB 0.372 32.565 32.500 -0.512 0.000 1.068 111 K HN 0.604 nan 8.250 nan 0.000 0.470 112 L N 2.978 124.206 121.223 0.008 0.000 2.333 112 L HA 0.505 4.845 4.340 -0.000 0.000 0.263 112 L C -0.336 176.529 176.870 -0.007 0.000 1.014 112 L CA -1.028 53.791 54.840 -0.036 0.000 0.820 112 L CB 2.191 44.132 42.059 -0.196 0.000 1.352 112 L HN 0.699 nan 8.230 nan 0.000 0.421 113 E N 0.256 120.415 120.200 -0.069 0.000 2.281 113 E HA 0.316 4.666 4.350 -0.000 0.000 0.262 113 E C -1.138 175.402 176.600 -0.099 0.000 0.933 113 E CA -0.958 55.402 56.400 -0.065 0.000 0.809 113 E CB 1.976 31.610 29.700 -0.109 0.000 1.242 113 E HN 0.451 nan 8.360 nan 0.000 0.418 114 E N 0.108 120.265 120.200 -0.072 0.000 2.558 114 E HA -0.005 4.345 4.350 -0.000 0.000 0.255 114 E C 0.621 177.141 176.600 -0.134 0.000 0.968 114 E CA 1.224 57.580 56.400 -0.074 0.000 0.939 114 E CB 0.282 29.957 29.700 -0.042 0.000 0.921 114 E HN 0.847 nan 8.360 nan 0.000 0.477 115 G N 3.786 112.515 108.800 -0.118 0.000 2.234 115 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 115 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 115 G C 0.040 174.859 174.900 -0.136 0.000 0.997 115 G CA -0.028 44.997 45.100 -0.126 0.000 0.623 115 G HN 0.568 nan 8.290 nan 0.000 0.514 116 D N 1.623 121.930 120.400 -0.155 0.000 2.382 116 D HA 0.520 5.160 4.640 -0.000 0.000 0.240 116 D C 0.625 176.839 176.300 -0.144 0.000 1.146 116 D CA 0.513 54.424 54.000 -0.147 0.000 0.897 116 D CB 0.697 41.400 40.800 -0.161 0.000 1.197 116 D HN 0.581 nan 8.370 nan 0.000 0.432 117 E N 0.433 120.564 120.200 -0.115 0.000 2.288 117 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 117 E C -0.649 175.909 176.600 -0.070 0.000 0.885 117 E CA -0.756 55.586 56.400 -0.098 0.000 0.767 117 E CB 2.063 31.723 29.700 -0.067 0.000 1.220 117 E HN 0.197 nan 8.360 nan 0.000 0.427 118 L N 2.265 123.461 121.223 -0.046 0.000 2.346 118 L HA 0.467 4.807 4.340 -0.000 0.000 0.274 118 L C -0.388 176.611 176.870 0.215 0.000 1.007 118 L CA -0.638 54.236 54.840 0.057 0.000 0.818 118 L CB 1.624 43.684 42.059 0.002 0.000 1.284 118 L HN 0.558 nan 8.230 nan 0.000 0.424 119 Q N 2.541 122.485 119.800 0.239 0.000 2.462 119 Q HA 0.562 4.902 4.340 -0.000 0.000 0.285 119 Q C -1.866 174.103 176.000 -0.052 0.000 1.035 119 Q CA -0.968 54.958 55.803 0.205 0.000 0.799 119 Q CB 2.780 31.630 28.738 0.187 0.000 1.452 119 Q HN 0.385 nan 8.270 nan 0.000 0.404 120 L N 1.839 122.928 121.223 -0.223 0.000 2.298 120 L HA 0.848 5.188 4.340 -0.000 0.000 0.284 120 L C -1.415 175.408 176.870 -0.078 0.000 1.013 120 L CA -0.109 54.530 54.840 -0.336 0.000 0.824 120 L CB 0.704 42.397 42.059 -0.610 0.000 1.221 120 L HN 0.930 nan 8.230 nan 0.000 0.418 121 A N 6.208 128.962 122.820 -0.110 0.000 2.374 121 A HA 0.813 5.133 4.320 -0.000 0.000 0.317 121 A C -0.799 176.706 177.584 -0.131 0.000 1.094 121 A CA -0.561 51.287 52.037 -0.316 0.000 0.765 121 A CB 1.159 19.977 19.000 -0.305 0.000 1.268 121 A HN 0.662 nan 8.150 nan 0.000 0.438 122 I N 2.508 122.953 120.570 -0.208 0.000 2.382 122 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 122 I C -2.221 173.819 176.117 -0.129 0.000 1.007 122 I CA -2.030 59.230 61.300 -0.066 0.000 1.142 122 I CB 2.437 40.417 38.000 -0.034 0.000 1.289 122 I HN 0.359 nan 8.210 nan 0.000 0.453 123 P HA 0.116 nan 4.420 nan 0.000 0.238 123 P C -0.760 176.312 177.300 -0.380 0.000 1.714 123 P CA 0.118 62.914 63.100 -0.507 0.000 0.908 123 P CB -0.107 31.389 31.700 -0.341 0.000 1.893 124 R N 0.658 120.986 120.500 -0.285 0.000 2.584 124 R HA 0.196 4.536 4.340 -0.000 0.000 0.276 124 R C 1.057 177.278 176.300 -0.130 0.000 1.046 124 R CA -0.718 55.273 56.100 -0.180 0.000 0.906 124 R CB 1.222 31.451 30.300 -0.118 0.000 1.215 124 R HN -0.006 nan 8.270 nan 0.000 0.449 125 E N 1.573 121.715 120.200 -0.096 0.000 2.037 125 E HA -0.210 4.140 4.350 -0.000 0.000 0.214 125 E C -0.205 176.377 176.600 -0.030 0.000 1.041 125 E CA 1.764 58.133 56.400 -0.052 0.000 0.872 125 E CB 0.089 29.768 29.700 -0.036 0.000 0.785 125 E HN 0.466 nan 8.360 nan 0.000 0.476 126 N N -0.403 118.282 118.700 -0.026 0.000 2.844 126 N HA 0.331 5.071 4.740 -0.000 0.000 0.268 126 N C -1.373 174.126 175.510 -0.017 0.000 1.574 126 N CA -0.017 53.023 53.050 -0.017 0.000 0.838 126 N CB 1.482 39.963 38.487 -0.010 0.000 1.177 126 N HN 0.141 nan 8.380 nan 0.000 0.495 127 A N 1.219 124.026 122.820 -0.021 0.000 2.580 127 A HA -0.028 4.292 4.320 -0.000 0.000 0.244 127 A C 0.275 177.860 177.584 0.001 0.000 1.045 127 A CA 0.344 52.383 52.037 0.003 0.000 0.761 127 A CB 0.182 19.193 19.000 0.017 0.000 0.962 127 A HN 0.356 nan 8.150 nan 0.000 0.512 128 Q N 1.495 121.309 119.800 0.023 0.000 2.344 128 Q HA 0.466 4.806 4.340 -0.000 0.000 0.253 128 Q C -0.877 175.126 176.000 0.005 0.000 1.050 128 Q CA 0.297 56.105 55.803 0.009 0.000 0.912 128 Q CB 0.704 29.454 28.738 0.019 0.000 1.258 128 Q HN 0.602 nan 8.270 nan 0.000 0.443 129 I N 0.355 120.892 120.570 -0.055 0.000 2.934 129 I HA 0.264 4.434 4.170 -0.000 0.000 0.306 129 I C -0.143 175.902 176.117 -0.120 0.000 1.110 129 I CA -0.488 60.731 61.300 -0.135 0.000 1.019 129 I CB 2.297 40.171 38.000 -0.210 0.000 1.227 129 I HN 0.344 nan 8.210 nan 0.000 0.434 130 S N 3.623 119.239 115.700 -0.141 0.000 2.525 130 S HA 0.459 4.929 4.470 -0.000 0.000 0.278 130 S C -0.044 174.498 174.600 -0.098 0.000 1.234 130 S CA -0.306 57.841 58.200 -0.088 0.000 1.058 130 S CB 0.475 63.640 63.200 -0.059 0.000 0.983 130 S HN 0.435 nan 8.310 nan 0.000 0.495 131 L N 4.014 125.198 121.223 -0.065 0.000 2.872 131 L HA 0.450 4.790 4.340 -0.000 0.000 0.245 131 L C -0.199 176.672 176.870 0.002 0.000 1.211 131 L CA 0.125 54.930 54.840 -0.059 0.000 1.013 131 L CB -0.207 41.810 42.059 -0.070 0.000 1.326 131 L HN 0.564 nan 8.230 nan 0.000 0.525 132 D N -0.569 119.846 120.400 0.025 0.000 2.304 132 D HA 0.209 4.849 4.640 -0.000 0.000 0.250 132 D C 1.420 177.794 176.300 0.123 0.000 1.107 132 D CA 0.321 54.359 54.000 0.064 0.000 0.885 132 D CB 1.751 42.586 40.800 0.058 0.000 1.192 132 D HN 0.172 nan 8.370 nan 0.000 0.436 133 G N 1.830 110.714 108.800 0.139 0.000 2.470 133 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 133 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 133 G C 0.939 175.989 174.900 0.250 0.000 1.121 133 G CA 0.549 45.770 45.100 0.202 0.000 0.766 133 G HN 0.551 nan 8.290 nan 0.000 0.553 134 D N 0.386 120.907 120.400 0.201 0.000 2.354 134 D HA -0.048 4.592 4.640 -0.000 0.000 0.209 134 D C 2.203 178.715 176.300 0.353 0.000 1.015 134 D CA 0.995 55.123 54.000 0.213 0.000 0.867 134 D CB -0.240 40.632 40.800 0.120 0.000 0.933 134 D HN 0.445 nan 8.370 nan 0.000 0.520 135 V N -2.078 118.022 119.914 0.310 0.000 3.455 135 V HA 0.278 4.398 4.120 -0.000 0.000 0.250 135 V C 0.834 176.989 176.094 0.101 0.000 1.230 135 V CA 0.794 63.235 62.300 0.235 0.000 1.105 135 V CB -0.047 31.835 31.823 0.099 0.000 0.850 135 V HN 0.261 nan 8.190 nan 0.000 0.461 136 T N 0.995 115.633 114.554 0.140 0.000 2.847 136 T HA 0.758 5.108 4.350 -0.000 0.000 0.291 136 T C -0.967 173.920 174.700 0.312 0.000 0.998 136 T CA -0.477 61.611 62.100 -0.021 0.000 0.967 136 T CB 1.174 69.979 68.868 -0.106 0.000 0.954 136 T HN 0.688 nan 8.240 nan 0.000 0.441 137 F N 1.719 121.862 119.950 0.321 0.000 2.685 137 F HA 0.939 5.466 4.527 -0.000 0.000 0.315 137 F C -1.890 173.970 175.800 0.099 0.000 1.126 137 F CA -2.077 56.088 58.000 0.275 0.000 0.950 137 F CB 1.411 40.555 39.000 0.240 0.000 1.360 137 F HN 0.528 nan 8.300 nan 0.000 0.469 138 F N 0.637 120.422 119.950 -0.275 0.000 2.588 138 F HA 0.837 5.364 4.527 -0.000 0.000 0.314 138 F C -0.697 174.721 175.800 -0.637 0.000 1.134 138 F CA -1.135 56.511 58.000 -0.591 0.000 0.961 138 F CB 1.847 40.161 39.000 -1.143 0.000 1.239 138 F HN 0.979 nan 8.300 nan 0.000 0.448 139 G N 2.297 110.369 108.800 -1.213 0.000 2.684 139 G HA2 0.861 4.821 3.960 -0.000 0.000 0.290 139 G HA3 0.861 4.821 3.960 -0.000 0.000 0.290 139 G C -2.365 171.788 174.900 -1.245 0.000 1.425 139 G CA -0.445 43.872 45.100 -1.304 0.000 0.822 139 G HN 1.204 nan 8.290 nan 0.000 0.482 140 A N -0.301 122.168 122.820 -0.584 0.000 2.520 140 A HA 0.796 5.116 4.320 -0.000 0.000 0.298 140 A C -1.546 176.119 177.584 0.134 0.000 1.051 140 A CA -0.517 51.396 52.037 -0.207 0.000 0.690 140 A CB 1.785 20.603 19.000 -0.304 0.000 1.281 140 A HN 1.510 nan 8.150 nan 0.000 0.402 141 L N 1.615 123.054 121.223 0.361 0.000 2.410 141 L HA 0.635 4.975 4.340 -0.000 0.000 0.270 141 L C -0.340 176.728 176.870 0.330 0.000 0.983 141 L CA -0.644 54.415 54.840 0.365 0.000 0.822 141 L CB 1.704 44.012 42.059 0.415 0.000 1.285 141 L HN 0.802 nan 8.230 nan 0.000 0.409 142 K N 5.160 125.661 120.400 0.168 0.000 2.297 142 K HA 0.449 4.769 4.320 -0.000 0.000 0.286 142 K C -0.992 175.529 176.600 -0.131 0.000 1.053 142 K CA -0.467 55.683 56.287 -0.227 0.000 0.940 142 K CB 0.722 33.037 32.500 -0.308 0.000 1.019 142 K HN 0.635 nan 8.250 nan 0.000 0.475 143 L N 5.212 126.341 121.223 -0.157 0.000 2.395 143 L HA 0.271 4.611 4.340 -0.000 0.000 0.269 143 L C 0.515 177.342 176.870 -0.072 0.000 1.133 143 L CA -0.765 54.043 54.840 -0.054 0.000 0.812 143 L CB 0.611 42.675 42.059 0.008 0.000 1.125 143 L HN 0.587 nan 8.230 nan 0.000 0.452 144 L N 0.000 121.196 121.223 -0.045 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 144 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502