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_E 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 -1.162 113.396 114.554 0.006 0.000 2.883 2 T HA 0.684 5.034 4.350 0.000 0.000 0.296 2 T C -1.147 173.562 174.700 0.016 0.000 1.117 2 T CA -0.598 61.509 62.100 0.011 0.000 1.006 2 T CB 2.495 71.375 68.868 0.019 0.000 1.191 2 T HN 0.215 nan 8.240 nan 0.000 0.508 3 Q N 1.529 121.344 119.800 0.026 0.000 2.398 3 Q HA 0.345 4.685 4.340 0.000 0.000 0.251 3 Q C -0.982 175.063 176.000 0.076 0.000 0.999 3 Q CA -0.858 54.967 55.803 0.037 0.000 0.874 3 Q CB 0.797 29.557 28.738 0.037 0.000 1.215 3 Q HN 0.546 nan 8.270 nan 0.000 0.470 4 D N 1.954 122.399 120.400 0.075 0.000 2.382 4 D HA 0.221 4.861 4.640 0.000 0.000 0.240 4 D C -0.149 176.239 176.300 0.147 0.000 1.146 4 D CA 0.090 54.154 54.000 0.108 0.000 0.897 4 D CB 0.681 41.541 40.800 0.101 0.000 1.197 4 D HN 0.624 nan 8.370 nan 0.000 0.432 5 C N 0.118 119.505 119.300 0.144 0.000 3.302 5 C HA 0.756 5.216 4.460 0.000 0.000 0.347 5 C C -1.194 173.736 174.990 -0.099 0.000 1.218 5 C CA -1.185 57.898 59.018 0.110 0.000 1.234 5 C CB 0.011 27.896 27.740 0.242 0.000 1.551 5 C HN 0.654 nan 8.230 nan 0.000 0.501 6 L N 1.375 122.428 121.223 -0.284 0.000 2.464 6 L HA 0.698 5.038 4.340 0.000 0.000 0.266 6 L C -0.866 175.628 176.870 -0.627 0.000 0.965 6 L CA -0.002 54.525 54.840 -0.523 0.000 0.833 6 L CB 1.853 43.706 42.059 -0.343 0.000 1.296 6 L HN 0.985 nan 8.230 nan 0.000 0.405 7 Q N 3.440 122.743 119.800 -0.829 0.000 2.353 7 Q HA 0.592 4.932 4.340 0.000 0.000 0.268 7 Q C -1.829 173.964 176.000 -0.345 0.000 1.045 7 Q CA -0.791 54.708 55.803 -0.507 0.000 0.811 7 Q CB 2.093 30.644 28.738 -0.312 0.000 1.305 7 Q HN 0.551 nan 8.270 nan 0.000 0.447 8 L N 3.718 124.753 121.223 -0.314 0.000 2.334 8 L HA 0.618 4.958 4.340 0.000 0.000 0.273 8 L C -0.714 176.164 176.870 0.013 0.000 1.013 8 L CA -0.506 54.198 54.840 -0.225 0.000 0.816 8 L CB 1.887 43.596 42.059 -0.582 0.000 1.278 8 L HN 0.698 nan 8.230 nan 0.000 0.431 9 I N 1.027 121.771 120.570 0.289 0.000 2.647 9 I HA 0.568 4.738 4.170 0.000 0.000 0.295 9 I C -0.116 176.361 176.117 0.601 0.000 1.078 9 I CA -0.916 60.657 61.300 0.454 0.000 1.048 9 I CB 2.140 40.308 38.000 0.279 0.000 1.239 9 I HN 0.721 nan 8.210 nan 0.000 0.421 10 A N 3.440 126.572 122.820 0.521 0.000 2.540 10 A HA 0.066 4.386 4.320 0.000 0.000 0.239 10 A C -0.348 177.305 177.584 0.114 0.000 1.061 10 A CA 0.286 52.425 52.037 0.170 0.000 0.758 10 A CB -0.063 18.949 19.000 0.020 0.000 0.991 10 A HN 0.659 nan 8.150 nan 0.000 0.502 11 D N 1.800 122.217 120.400 0.029 0.000 2.467 11 D HA 0.265 4.905 4.640 0.000 0.000 0.220 11 D C 1.285 177.579 176.300 -0.011 0.000 1.103 11 D CA 0.349 54.368 54.000 0.032 0.000 0.886 11 D CB 0.470 41.293 40.800 0.038 0.000 1.025 11 D HN 0.415 nan 8.370 nan 0.000 0.514 12 S N 2.541 118.243 115.700 0.003 0.000 2.537 12 S HA -0.116 4.354 4.470 0.000 0.000 0.240 12 S C 1.003 175.597 174.600 -0.009 0.000 0.981 12 S CA 0.541 58.735 58.200 -0.010 0.000 0.948 12 S CB -0.173 63.029 63.200 0.003 0.000 0.759 12 S HN 0.570 nan 8.310 nan 0.000 0.531 13 E N 1.563 121.762 120.200 -0.002 0.000 2.465 13 E HA 0.087 4.437 4.350 0.000 0.000 0.191 13 E C 0.205 176.800 176.600 -0.007 0.000 1.053 13 E CA 0.357 56.757 56.400 -0.001 0.000 0.869 13 E CB 0.434 30.139 29.700 0.009 0.000 0.977 13 E HN 0.780 nan 8.360 nan 0.000 0.483 14 T N -1.474 113.068 114.554 -0.019 0.000 2.909 14 T HA 0.458 4.808 4.350 0.000 0.000 0.299 14 T C -2.968 171.709 174.700 -0.038 0.000 1.073 14 T CA -2.402 59.684 62.100 -0.024 0.000 0.999 14 T CB 2.158 71.013 68.868 -0.021 0.000 1.098 14 T HN -0.305 nan 8.240 nan 0.000 0.477 15 P HA 0.227 nan 4.420 nan 0.000 0.269 15 P C 0.341 177.610 177.300 -0.051 0.000 1.215 15 P CA -0.227 62.851 63.100 -0.037 0.000 0.780 15 P CB 0.180 31.866 31.700 -0.023 0.000 0.898 16 T N -0.183 114.336 114.554 -0.057 0.000 2.930 16 T HA 0.272 4.622 4.350 0.000 0.000 0.306 16 T C 0.390 175.078 174.700 -0.020 0.000 1.045 16 T CA -0.465 61.595 62.100 -0.067 0.000 1.134 16 T CB -0.180 68.644 68.868 -0.072 0.000 0.961 16 T HN 0.149 nan 8.240 nan 0.000 0.545 17 I N 2.447 123.024 120.570 0.011 0.000 2.352 17 I HA 0.202 4.372 4.170 0.000 0.000 0.290 17 I C 0.443 176.648 176.117 0.146 0.000 1.036 17 I CA -0.503 60.834 61.300 0.062 0.000 1.336 17 I CB 1.032 39.064 38.000 0.054 0.000 1.407 17 I HN 0.583 nan 8.210 nan 0.000 0.497 18 Q N 6.630 126.492 119.800 0.103 0.000 2.271 18 Q HA 0.485 4.825 4.340 0.000 0.000 0.258 18 Q C -0.812 175.278 176.000 0.150 0.000 0.936 18 Q CA -0.361 55.517 55.803 0.126 0.000 0.909 18 Q CB 1.452 30.229 28.738 0.065 0.000 1.253 18 Q HN 0.457 nan 8.270 nan 0.000 0.440 19 K N 1.394 121.935 120.400 0.235 0.000 2.606 19 K HA 0.450 4.770 4.320 0.000 0.000 0.259 19 K C -0.539 176.225 176.600 0.273 0.000 1.001 19 K CA 0.042 56.454 56.287 0.209 0.000 0.881 19 K CB 0.790 33.379 32.500 0.150 0.000 1.288 19 K HN 0.697 nan 8.250 nan 0.000 0.452 20 G N 3.755 112.663 108.800 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 0.302 175.354 174.900 0.254 0.000 0.979 20 G CA 1.483 46.700 45.100 0.195 0.000 1.193 20 G HN 2.033 nan 8.290 nan 0.000 0.508 21 S N -3.504 112.276 115.700 0.133 0.000 3.380 21 S HA -0.287 4.183 4.470 0.000 0.000 0.300 21 S C 0.286 174.814 174.600 -0.120 0.000 1.255 21 S CA 1.888 60.091 58.200 0.005 0.000 0.963 21 S CB -2.227 60.940 63.200 -0.055 0.000 1.106 21 S HN 1.829 nan 8.310 nan 0.000 0.629 22 Y N 0.603 120.906 120.300 0.004 0.000 2.524 22 Y HA 0.684 5.234 4.550 0.000 0.000 0.344 22 Y C 0.759 176.578 175.900 -0.135 0.000 1.012 22 Y CA -0.560 57.471 58.100 -0.115 0.000 1.068 22 Y CB 2.231 40.592 38.460 -0.165 0.000 1.249 22 Y HN 0.207 nan 8.280 nan 0.000 0.468 23 T N 3.497 117.965 114.554 -0.142 0.000 2.797 23 T HA 0.545 4.895 4.350 0.000 0.000 0.279 23 T C -1.269 173.221 174.700 -0.350 0.000 0.991 23 T CA -0.550 61.478 62.100 -0.120 0.000 0.979 23 T CB 0.181 68.994 68.868 -0.093 0.000 0.943 23 T HN 0.223 nan 8.240 nan 0.000 0.444 24 F N 1.654 121.574 119.950 -0.051 0.000 2.467 24 F HA 0.475 5.002 4.527 0.000 0.000 0.336 24 F C 0.243 175.884 175.800 -0.264 0.000 1.123 24 F CA -1.121 56.808 58.000 -0.119 0.000 0.964 24 F CB 1.293 40.243 39.000 -0.083 0.000 1.136 24 F HN 0.200 nan 8.300 nan 0.000 0.447 25 V N 4.732 124.454 119.914 -0.320 0.000 2.655 25 V HA 0.133 4.253 4.120 0.000 0.000 0.300 25 V C -2.133 173.449 176.094 -0.853 0.000 1.044 25 V CA -1.402 60.479 62.300 -0.697 0.000 1.095 25 V CB 0.559 31.651 31.823 -1.217 0.000 0.952 25 V HN 0.484 nan 8.190 nan 0.000 0.485 26 P HA 0.182 nan 4.420 nan 0.000 0.280 26 P C -0.946 176.147 177.300 -0.344 0.000 1.300 26 P CA -0.148 62.748 63.100 -0.341 0.000 0.785 26 P CB 0.229 31.823 31.700 -0.177 0.000 0.874 27 W N 4.139 125.464 121.300 0.042 0.000 2.375 27 W HA 0.563 5.223 4.660 0.000 0.000 0.336 27 W C -0.165 176.378 176.519 0.040 0.000 1.160 27 W CA -0.777 56.600 57.345 0.053 0.000 1.266 27 W CB 0.846 30.354 29.460 0.080 0.000 1.195 27 W HN 0.170 nan 8.180 nan 0.000 0.599 28 L N 2.987 124.437 121.223 0.378 0.000 2.401 28 L HA 0.494 4.834 4.340 0.000 0.000 0.266 28 L C -1.025 175.948 176.870 0.171 0.000 0.991 28 L CA -1.068 53.897 54.840 0.209 0.000 0.818 28 L CB 1.519 43.675 42.059 0.163 0.000 1.321 28 L HN 0.341 nan 8.230 nan 0.000 0.413 29 L N 2.707 123.989 121.223 0.099 0.000 2.462 29 L HA 0.252 4.592 4.340 0.000 0.000 0.272 29 L C 1.019 177.928 176.870 0.066 0.000 1.166 29 L CA 1.135 56.001 54.840 0.044 0.000 0.880 29 L CB 1.126 43.199 42.059 0.022 0.000 1.142 29 L HN 0.859 nan 8.230 nan 0.000 0.473 30 S N 4.864 120.589 115.700 0.042 0.000 2.398 30 S HA 0.283 4.753 4.470 0.000 0.000 0.220 30 S C -0.024 174.706 174.600 0.217 0.000 1.046 30 S CA 0.518 58.792 58.200 0.124 0.000 0.953 30 S CB -0.041 63.239 63.200 0.134 0.000 0.856 30 S HN 0.701 nan 8.310 nan 0.000 0.506 31 F N 0.005 119.962 119.950 0.011 0.000 2.725 31 F HA 0.659 5.186 4.527 0.000 0.000 0.309 31 F C -1.369 174.431 175.800 0.000 0.000 1.132 31 F CA -1.160 56.845 58.000 0.008 0.000 0.957 31 F CB 0.995 40.001 39.000 0.010 0.000 1.286 31 F HN -0.037 nan 8.300 nan 0.000 0.440 32 K N 3.228 123.693 120.400 0.109 0.000 2.397 32 K HA 0.636 4.956 4.320 0.000 0.000 0.253 32 K C -1.697 175.025 176.600 0.203 0.000 0.932 32 K CA -0.871 55.413 56.287 -0.006 0.000 0.795 32 K CB 2.122 34.608 32.500 -0.022 0.000 1.159 32 K HN 1.016 nan 8.250 nan 0.000 0.424 33 R N 3.017 123.632 120.500 0.193 0.000 2.502 33 R HA 0.463 4.804 4.340 0.000 0.000 0.300 33 R C -0.486 175.887 176.300 0.121 0.000 0.984 33 R CA 0.350 56.575 56.100 0.208 0.000 0.882 33 R CB 1.399 31.892 30.300 0.322 0.000 1.180 33 R HN 0.932 nan 8.270 nan 0.000 0.444 34 G N 1.575 110.426 108.800 0.085 0.000 2.587 34 G HA2 -0.293 3.667 3.960 0.000 0.000 0.212 34 G HA3 -0.293 3.667 3.960 0.000 0.000 0.212 34 G C 0.140 175.070 174.900 0.049 0.000 1.327 34 G CA 0.002 45.140 45.100 0.064 0.000 0.898 34 G HN 0.795 nan 8.290 nan 0.000 0.551 35 S N -1.583 114.145 115.700 0.047 0.000 2.589 35 S HA 0.555 5.025 4.470 0.000 0.000 0.235 35 S C 2.327 176.953 174.600 0.044 0.000 1.051 35 S CA 1.260 59.483 58.200 0.037 0.000 0.978 35 S CB 0.542 63.761 63.200 0.031 0.000 0.929 35 S HN 2.192 nan 8.310 nan 0.000 0.523 36 A N 1.556 124.421 122.820 0.075 0.000 2.024 36 A HA 0.314 4.634 4.320 0.000 0.000 0.220 36 A C 0.783 178.420 177.584 0.088 0.000 1.164 36 A CA 0.815 52.926 52.037 0.124 0.000 0.643 36 A CB -0.476 18.655 19.000 0.218 0.000 0.806 36 A HN 0.581 nan 8.150 nan 0.000 0.451 37 L N -1.015 120.229 121.223 0.035 0.000 2.381 37 L HA 0.596 4.936 4.340 0.000 0.000 0.268 37 L C -0.514 176.311 176.870 -0.074 0.000 0.997 37 L CA -0.515 54.293 54.840 -0.054 0.000 0.818 37 L CB 2.183 44.190 42.059 -0.088 0.000 1.310 37 L HN 0.180 nan 8.230 nan 0.000 0.416 38 E N 0.793 120.933 120.200 -0.100 0.000 2.416 38 E HA 0.350 4.700 4.350 0.000 0.000 0.273 38 E C -1.493 175.044 176.600 -0.106 0.000 0.935 38 E CA -0.868 55.480 56.400 -0.085 0.000 0.784 38 E CB 2.865 32.531 29.700 -0.057 0.000 1.301 38 E HN 0.615 nan 8.360 nan 0.000 0.454 39 E N 1.713 121.863 120.200 -0.083 0.000 2.231 39 E HA 0.466 4.816 4.350 0.000 0.000 0.277 39 E C -0.766 175.810 176.600 -0.039 0.000 0.999 39 E CA -0.842 55.516 56.400 -0.071 0.000 0.827 39 E CB 1.964 31.633 29.700 -0.053 0.000 1.101 39 E HN 0.160 nan 8.360 nan 0.000 0.393 40 K N 2.901 123.286 120.400 -0.026 0.000 2.656 40 K HA 0.077 4.397 4.320 0.000 0.000 0.253 40 K C -1.095 175.502 176.600 -0.004 0.000 1.002 40 K CA -0.404 55.871 56.287 -0.018 0.000 0.880 40 K CB 0.983 33.462 32.500 -0.034 0.000 1.232 40 K HN 0.752 nan 8.250 nan 0.000 0.456 41 E N 3.274 123.475 120.200 0.002 0.000 2.228 41 E HA -0.357 3.993 4.350 0.000 0.000 0.213 41 E C -0.312 176.302 176.600 0.023 0.000 1.282 41 E CA 0.880 57.279 56.400 -0.001 0.000 0.707 41 E CB -1.313 28.370 29.700 -0.028 0.000 1.150 41 E HN 0.956 nan 8.360 nan 0.000 0.362 42 N N -0.842 117.907 118.700 0.082 0.000 2.800 42 N HA -0.220 4.520 4.740 0.000 0.000 0.250 42 N C -0.567 175.096 175.510 0.255 0.000 1.078 42 N CA 1.730 54.899 53.050 0.197 0.000 0.804 42 N CB -0.125 38.444 38.487 0.135 0.000 1.135 42 N HN 0.355 nan 8.380 nan 0.000 0.565 43 K N 0.064 120.540 120.400 0.127 0.000 2.409 43 K HA 0.616 4.936 4.320 0.000 0.000 0.252 43 K C -0.381 176.224 176.600 0.008 0.000 1.036 43 K CA -0.689 55.664 56.287 0.111 0.000 0.871 43 K CB 1.550 34.079 32.500 0.049 0.000 1.374 43 K HN 0.009 nan 8.250 nan 0.000 0.459 44 I N 2.571 123.115 120.570 -0.044 0.000 2.330 44 I HA 0.201 4.372 4.170 0.000 0.000 0.289 44 I C -0.943 175.076 176.117 -0.164 0.000 1.001 44 I CA -0.892 60.301 61.300 -0.179 0.000 1.193 44 I CB 1.156 38.936 38.000 -0.367 0.000 1.345 44 I HN 0.254 nan 8.210 nan 0.000 0.461 45 L N 8.599 129.733 121.223 -0.149 0.000 2.275 45 L HA 0.458 4.798 4.340 0.000 0.000 0.288 45 L C -0.431 176.338 176.870 -0.168 0.000 1.046 45 L CA -0.217 54.541 54.840 -0.137 0.000 0.805 45 L CB 1.497 43.500 42.059 -0.093 0.000 1.193 45 L HN 0.274 nan 8.230 nan 0.000 0.426 46 V N 6.509 126.306 119.914 -0.196 0.000 2.461 46 V HA 0.336 4.456 4.120 0.000 0.000 0.275 46 V C 0.727 176.760 176.094 -0.102 0.000 1.047 46 V CA -0.477 61.694 62.300 -0.216 0.000 0.955 46 V CB 0.939 32.573 31.823 -0.315 0.000 0.988 46 V HN 0.776 nan 8.190 nan 0.000 0.471 47 K N 2.723 123.100 120.400 -0.038 0.000 2.360 47 K HA 0.339 4.660 4.320 0.000 0.000 0.196 47 K C 0.150 176.770 176.600 0.034 0.000 1.049 47 K CA 0.208 56.492 56.287 -0.005 0.000 1.049 47 K CB 0.947 33.447 32.500 0.001 0.000 0.881 47 K HN 0.698 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 0.105 4.455 4.350 0.000 0.000 0.272 48 E C -0.881 175.838 176.600 0.199 0.000 0.890 48 E CA -0.425 56.048 56.400 0.121 0.000 0.770 48 E CB 2.085 31.859 29.700 0.123 0.000 1.212 48 E HN 0.028 nan 8.360 nan 0.000 0.415 49 T N 0.388 115.016 114.554 0.123 0.000 2.898 49 T HA 0.684 5.034 4.350 0.000 0.000 0.301 49 T C 0.562 175.338 174.700 0.127 0.000 1.049 49 T CA 0.455 62.638 62.100 0.139 0.000 1.095 49 T CB 1.163 70.062 68.868 0.052 0.000 0.976 49 T HN 0.685 nan 8.240 nan 0.000 0.539 50 G N 1.088 109.964 108.800 0.128 0.000 2.344 50 G HA2 0.334 4.294 3.960 0.000 0.000 0.282 50 G HA3 0.334 4.294 3.960 0.000 0.000 0.282 50 G C -2.074 172.705 174.900 -0.201 0.000 1.281 50 G CA -1.053 44.003 45.100 -0.074 0.000 0.877 50 G HN 0.718 nan 8.290 nan 0.000 0.494 51 Y N -0.087 120.104 120.300 -0.182 0.000 2.328 51 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 51 Y C -0.233 175.520 175.900 -0.244 0.000 1.008 51 Y CA -0.170 57.901 58.100 -0.049 0.000 1.129 51 Y CB 1.489 39.945 38.460 -0.006 0.000 1.185 51 Y HN 0.366 nan 8.280 nan 0.000 0.476 52 F N 3.008 123.081 119.950 0.205 0.000 2.546 52 F HA 0.391 4.918 4.527 0.000 0.000 0.320 52 F C -0.775 175.183 175.800 0.264 0.000 1.076 52 F CA -1.387 56.728 58.000 0.191 0.000 0.928 52 F CB 1.285 40.337 39.000 0.087 0.000 1.189 52 F HN 0.276 nan 8.300 nan 0.000 0.465 53 F N 4.335 124.471 119.950 0.310 0.000 2.405 53 F HA 0.697 5.224 4.527 0.000 0.000 0.355 53 F C -0.870 175.093 175.800 0.272 0.000 1.121 53 F CA -1.028 57.122 58.000 0.249 0.000 1.112 53 F CB 0.291 39.413 39.000 0.202 0.000 1.126 53 F HN 0.254 nan 8.300 nan 0.000 0.481 54 I N 7.948 128.314 120.570 -0.340 0.000 2.474 54 I HA 0.384 4.554 4.170 0.000 0.000 0.294 54 I C -1.187 174.648 176.117 -0.470 0.000 1.005 54 I CA -1.013 60.113 61.300 -0.289 0.000 1.113 54 I CB 1.618 39.633 38.000 0.025 0.000 1.289 54 I HN 0.627 nan 8.210 nan 0.000 0.436 55 Y N 3.164 123.253 120.300 -0.352 0.000 2.588 55 Y HA 0.965 5.515 4.550 0.000 0.000 0.343 55 Y C -0.453 175.427 175.900 -0.033 0.000 1.065 55 Y CA -1.259 56.642 58.100 -0.331 0.000 1.038 55 Y CB 1.855 40.162 38.460 -0.255 0.000 1.297 55 Y HN 0.622 nan 8.280 nan 0.000 0.467 56 G N 0.993 109.758 108.800 -0.059 0.000 2.702 56 G HA2 0.491 4.451 3.960 0.000 0.000 0.296 56 G HA3 0.491 4.451 3.960 0.000 0.000 0.296 56 G C -2.601 172.202 174.900 -0.161 0.000 1.463 56 G CA -0.966 44.130 45.100 -0.007 0.000 0.890 56 G HN 0.876 nan 8.290 nan 0.000 0.534 57 Q N 0.096 119.657 119.800 -0.398 0.000 2.345 57 Q HA 0.717 5.057 4.340 0.000 0.000 0.275 57 Q C -1.838 173.872 176.000 -0.485 0.000 1.063 57 Q CA -0.735 54.827 55.803 -0.402 0.000 0.819 57 Q CB 3.005 31.377 28.738 -0.610 0.000 1.356 57 Q HN 0.546 nan 8.270 nan 0.000 0.418 58 V N 3.515 123.213 119.914 -0.359 0.000 2.760 58 V HA 0.422 4.542 4.120 0.000 0.000 0.309 58 V C -0.861 174.959 176.094 -0.457 0.000 1.077 58 V CA -0.828 61.164 62.300 -0.513 0.000 0.910 58 V CB 2.031 33.359 31.823 -0.825 0.000 1.008 58 V HN 0.806 nan 8.190 nan 0.000 0.424 59 L N 4.723 125.692 121.223 -0.422 0.000 2.262 59 L HA 0.561 4.901 4.340 0.000 0.000 0.288 59 L C -1.314 175.327 176.870 -0.382 0.000 1.035 59 L CA -0.385 54.303 54.840 -0.253 0.000 0.820 59 L CB 0.656 42.650 42.059 -0.107 0.000 1.204 59 L HN 0.642 nan 8.230 nan 0.000 0.424 60 Y N 2.149 122.444 120.300 -0.009 0.000 2.313 60 Y HA 0.236 4.786 4.550 0.000 0.000 0.332 60 Y C 1.211 177.103 175.900 -0.015 0.000 1.071 60 Y CA -0.433 57.655 58.100 -0.020 0.000 1.169 60 Y CB 1.628 40.075 38.460 -0.022 0.000 1.192 60 Y HN 0.561 nan 8.280 nan 0.000 0.487 61 T N -2.046 112.570 114.554 0.103 0.000 3.442 61 T HA 0.147 4.497 4.350 0.000 0.000 0.295 61 T C -0.740 173.995 174.700 0.058 0.000 1.007 61 T CA -0.591 61.545 62.100 0.060 0.000 0.962 61 T CB -0.191 68.689 68.868 0.021 0.000 1.187 61 T HN 0.491 nan 8.240 nan 0.000 0.490 62 D N 2.174 122.625 120.400 0.086 0.000 2.256 62 D HA 0.243 4.883 4.640 0.000 0.000 0.246 62 D C 0.612 176.930 176.300 0.031 0.000 1.042 62 D CA -0.628 53.403 54.000 0.053 0.000 0.841 62 D CB 1.925 42.765 40.800 0.066 0.000 1.223 62 D HN 0.442 nan 8.370 nan 0.000 0.470 63 K N 1.233 121.647 120.400 0.023 0.000 2.520 63 K HA 0.119 4.439 4.320 0.000 0.000 0.205 63 K C 0.327 176.947 176.600 0.033 0.000 1.035 63 K CA -0.238 56.064 56.287 0.025 0.000 1.188 63 K CB -0.215 32.303 32.500 0.029 0.000 0.894 63 K HN 0.073 nan 8.250 nan 0.000 0.497 64 T N 2.115 116.675 114.554 0.009 0.000 3.650 64 T HA -0.108 4.242 4.350 0.000 0.000 0.254 64 T C 0.112 174.851 174.700 0.064 0.000 1.130 64 T CA 0.708 62.827 62.100 0.032 0.000 0.984 64 T CB -1.233 67.617 68.868 -0.030 0.000 1.039 64 T HN 0.697 nan 8.240 nan 0.000 0.586 65 Y N -1.409 118.866 120.300 -0.041 0.000 3.049 65 Y HA -0.408 4.142 4.550 0.000 0.000 0.478 65 Y C -0.075 175.788 175.900 -0.062 0.000 1.177 65 Y CA 0.814 58.888 58.100 -0.044 0.000 2.663 65 Y CB -1.686 36.750 38.460 -0.040 0.000 0.854 65 Y HN 0.455 nan 8.280 nan 0.000 0.525 66 A N 1.722 123.964 122.820 -0.963 0.000 2.456 66 A HA 0.750 5.070 4.320 0.000 0.000 0.288 66 A C -0.630 176.581 177.584 -0.623 0.000 1.042 66 A CA -0.333 51.191 52.037 -0.855 0.000 0.738 66 A CB 1.112 19.375 19.000 -1.229 0.000 1.266 66 A HN 0.332 nan 8.150 nan 0.000 0.407 67 M N 1.034 120.315 119.600 -0.532 0.000 2.690 67 M HA 0.881 5.361 4.480 0.000 0.000 0.302 67 M C 0.338 176.170 176.300 -0.781 0.000 1.234 67 M CA -0.210 54.681 55.300 -0.682 0.000 0.853 67 M CB 1.850 33.925 32.600 -0.874 0.000 1.748 67 M HN 1.532 nan 8.290 nan 0.000 0.469 68 G N 0.351 108.662 108.800 -0.815 0.000 2.313 68 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 68 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 68 G C -1.859 173.035 174.900 -0.010 0.000 1.356 68 G CA -0.769 44.082 45.100 -0.415 0.000 0.833 68 G HN 1.040 nan 8.290 nan 0.000 0.552 69 H N -1.577 117.502 119.070 0.015 0.000 2.949 69 H HA 0.804 5.360 4.556 0.000 0.000 0.356 69 H C -1.391 173.932 175.328 -0.008 0.000 1.212 69 H CA -1.079 54.982 56.048 0.022 0.000 1.136 69 H CB 1.598 31.396 29.762 0.060 0.000 1.869 69 H HN 0.594 nan 8.280 nan 0.000 0.556 70 L N 1.463 122.736 121.223 0.084 0.000 2.386 70 L HA 0.509 4.849 4.340 0.000 0.000 0.271 70 L C -0.297 176.595 176.870 0.037 0.000 0.993 70 L CA -0.903 53.951 54.840 0.023 0.000 0.819 70 L CB 2.401 44.473 42.059 0.022 0.000 1.294 70 L HN 0.426 nan 8.230 nan 0.000 0.414 71 I N 2.686 123.283 120.570 0.046 0.000 2.312 71 I HA 0.310 4.480 4.170 0.000 0.000 0.290 71 I C -0.295 175.827 176.117 0.007 0.000 1.008 71 I CA -0.208 61.128 61.300 0.059 0.000 1.226 71 I CB 1.394 39.530 38.000 0.226 0.000 1.371 71 I HN 0.648 nan 8.210 nan 0.000 0.468 72 Q N 6.042 125.848 119.800 0.010 0.000 2.351 72 Q HA 0.590 4.930 4.340 0.000 0.000 0.273 72 Q C -0.636 175.357 176.000 -0.012 0.000 1.077 72 Q CA -1.014 54.777 55.803 -0.021 0.000 0.843 72 Q CB 3.112 31.839 28.738 -0.017 0.000 1.367 72 Q HN 0.482 nan 8.270 nan 0.000 0.449 73 R N 1.301 121.772 120.500 -0.048 0.000 2.480 73 R HA 0.328 4.668 4.340 0.000 0.000 0.306 73 R C -1.165 175.104 176.300 -0.051 0.000 0.958 73 R CA -0.532 55.535 56.100 -0.054 0.000 0.861 73 R CB 1.010 31.264 30.300 -0.077 0.000 1.171 73 R HN 0.479 nan 8.270 nan 0.000 0.445 74 K N 4.164 124.533 120.400 -0.053 0.000 2.292 74 K HA 0.202 4.522 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 -0.414 55.842 56.287 -0.052 0.000 0.916 74 K CB 1.434 33.903 32.500 -0.053 0.000 1.166 74 K HN 0.376 nan 8.250 nan 0.000 0.458 75 K N 1.737 122.109 120.400 -0.046 0.000 2.412 75 K HA -0.002 4.318 4.320 0.000 0.000 0.281 75 K C 1.206 177.773 176.600 -0.055 0.000 1.027 75 K CA -0.305 55.956 56.287 -0.043 0.000 0.989 75 K CB 0.883 33.384 32.500 0.002 0.000 0.935 75 K HN 0.281 nan 8.250 nan 0.000 0.475 76 V N 1.283 121.132 119.914 -0.109 0.000 2.488 76 V HA -0.121 3.999 4.120 0.000 0.000 0.246 76 V C 0.640 176.739 176.094 0.007 0.000 1.046 76 V CA 0.913 63.140 62.300 -0.123 0.000 1.053 76 V CB -0.776 30.866 31.823 -0.302 0.000 0.679 76 V HN 0.676 nan 8.190 nan 0.000 0.458 77 H N -0.496 118.542 119.070 -0.055 0.000 2.481 77 H HA 0.699 5.255 4.556 0.000 0.000 0.333 77 H C -1.127 174.123 175.328 -0.130 0.000 1.066 77 H CA -0.793 55.179 56.048 -0.126 0.000 1.209 77 H CB 2.107 31.846 29.762 -0.039 0.000 1.445 77 H HN 0.086 nan 8.280 nan 0.000 0.488 78 V N 4.187 123.990 119.914 -0.186 0.000 2.735 78 V HA 0.348 4.468 4.120 0.000 0.000 0.310 78 V C -0.840 175.029 176.094 -0.376 0.000 1.061 78 V CA -0.849 61.377 62.300 -0.124 0.000 0.913 78 V CB 1.543 33.327 31.823 -0.067 0.000 1.005 78 V HN 0.534 nan 8.190 nan 0.000 0.428 79 F N 1.456 121.414 119.950 0.013 0.000 2.546 79 F HA 0.781 5.308 4.527 0.000 0.000 0.320 79 F C 1.198 176.998 175.800 0.000 0.000 1.076 79 F CA 0.447 58.448 58.000 0.002 0.000 0.928 79 F CB 1.827 40.828 39.000 0.002 0.000 1.189 79 F HN 0.838 nan 8.300 nan 0.000 0.465 80 G N 2.199 111.098 108.800 0.166 0.000 2.702 80 G HA2 -0.399 3.561 3.960 0.000 0.000 0.342 80 G HA3 -0.399 3.561 3.960 0.000 0.000 0.342 80 G C 0.569 175.505 174.900 0.059 0.000 1.258 80 G CA 0.973 46.130 45.100 0.095 0.000 0.990 80 G HN 0.887 nan 8.290 nan 0.000 0.548 81 D N 1.702 122.135 120.400 0.056 0.000 2.427 81 D HA 0.214 4.854 4.640 0.000 0.000 0.224 81 D C 0.640 176.964 176.300 0.039 0.000 1.157 81 D CA 0.331 54.353 54.000 0.037 0.000 0.828 81 D CB -0.305 40.512 40.800 0.028 0.000 0.974 81 D HN 0.700 nan 8.370 nan 0.000 0.498 82 E N -0.005 120.231 120.200 0.060 0.000 2.422 82 E HA 0.166 4.516 4.350 0.000 0.000 0.260 82 E C -0.404 176.216 176.600 0.034 0.000 1.108 82 E CA -0.491 55.944 56.400 0.058 0.000 0.943 82 E CB 0.908 30.667 29.700 0.098 0.000 0.961 82 E HN 0.087 nan 8.360 nan 0.000 0.443 83 L N 1.553 122.790 121.223 0.024 0.000 2.312 83 L HA 0.046 4.386 4.340 0.000 0.000 0.281 83 L C 1.252 178.126 176.870 0.008 0.000 1.070 83 L CA 0.477 55.323 54.840 0.010 0.000 0.805 83 L CB 1.516 43.577 42.059 0.004 0.000 1.174 83 L HN 0.591 nan 8.230 nan 0.000 0.434 84 S N 2.447 118.145 115.700 -0.003 0.000 2.527 84 S HA 0.124 4.594 4.470 0.000 0.000 0.222 84 S C 0.473 175.060 174.600 -0.020 0.000 0.985 84 S CA 0.009 58.203 58.200 -0.009 0.000 0.921 84 S CB 0.127 63.315 63.200 -0.019 0.000 0.772 84 S HN 0.372 nan 8.310 nan 0.000 0.529 85 L N 2.974 124.183 121.223 -0.023 0.000 2.294 85 L HA 0.596 4.936 4.340 0.000 0.000 0.283 85 L C -1.382 175.468 176.870 -0.034 0.000 1.015 85 L CA -0.459 54.361 54.840 -0.033 0.000 0.831 85 L CB 1.432 43.467 42.059 -0.039 0.000 1.217 85 L HN 0.052 nan 8.230 nan 0.000 0.420 86 V N 3.715 123.602 119.914 -0.045 0.000 2.459 86 V HA 0.346 4.466 4.120 0.000 0.000 0.295 86 V C 0.455 176.498 176.094 -0.083 0.000 1.029 86 V CA -0.588 61.677 62.300 -0.058 0.000 0.874 86 V CB 2.014 33.798 31.823 -0.065 0.000 0.985 86 V HN 0.821 nan 8.190 nan 0.000 0.438 87 T N 5.250 119.752 114.554 -0.086 0.000 2.738 87 T HA 0.341 4.691 4.350 0.000 0.000 0.298 87 T C 0.859 175.439 174.700 -0.200 0.000 0.962 87 T CA -0.482 61.553 62.100 -0.108 0.000 0.972 87 T CB 0.487 69.320 68.868 -0.058 0.000 0.928 87 T HN 0.279 nan 8.240 nan 0.000 0.474 88 L N 4.529 125.547 121.223 -0.341 0.000 1.988 88 L HA 0.370 4.710 4.340 0.000 0.000 0.207 88 L C 0.388 176.676 176.870 -0.970 0.000 1.071 88 L CA 1.530 55.903 54.840 -0.777 0.000 0.744 88 L CB -0.791 40.612 42.059 -1.093 0.000 0.893 88 L HN 0.728 nan 8.230 nan 0.000 0.433 89 F N -1.198 118.742 119.950 -0.017 0.000 2.565 89 F HA 0.596 5.123 4.527 0.000 0.000 0.313 89 F C 0.209 175.966 175.800 -0.072 0.000 1.091 89 F CA -1.059 56.919 58.000 -0.037 0.000 0.915 89 F CB 1.462 40.435 39.000 -0.044 0.000 1.208 89 F HN -0.101 nan 8.300 nan 0.000 0.453 90 R N 1.305 121.846 120.500 0.068 0.000 2.698 90 R HA 0.913 5.253 4.340 0.000 0.000 0.275 90 R C -1.692 174.546 176.300 -0.103 0.000 1.001 90 R CA -0.700 55.365 56.100 -0.057 0.000 0.896 90 R CB 1.797 32.066 30.300 -0.052 0.000 1.218 90 R HN 0.958 nan 8.270 nan 0.000 0.462 91 c N 1.015 119.478 118.600 -0.229 0.000 3.080 91 c HA 0.866 5.436 4.570 0.000 0.000 0.307 91 c C -0.572 173.397 174.090 -0.201 0.000 1.311 91 c CA -0.924 55.292 56.329 -0.189 0.000 1.533 91 c CB 0.758 43.161 42.510 -0.178 0.000 1.970 91 c HN 0.884 nan 8.230 nan 0.000 0.467 92 I N 1.304 121.786 120.570 -0.147 0.000 2.686 92 I HA 0.491 4.661 4.170 0.000 0.000 0.295 92 I C -1.117 174.916 176.117 -0.141 0.000 1.114 92 I CA -0.369 60.823 61.300 -0.180 0.000 1.038 92 I CB 2.094 39.999 38.000 -0.157 0.000 1.238 92 I HN 0.612 nan 8.210 nan 0.000 0.420 93 Q N 4.050 123.734 119.800 -0.194 0.000 2.285 93 Q HA 0.422 4.762 4.340 0.000 0.000 0.269 93 Q C -1.166 174.738 176.000 -0.159 0.000 1.030 93 Q CA -0.750 54.978 55.803 -0.126 0.000 0.788 93 Q CB 2.741 31.434 28.738 -0.075 0.000 1.266 93 Q HN 0.500 nan 8.270 nan 0.000 0.438 94 N N 2.342 120.987 118.700 -0.092 0.000 2.518 94 N HA 0.271 5.011 4.740 0.000 0.000 0.266 94 N C -0.283 175.195 175.510 -0.054 0.000 1.196 94 N CA 0.188 53.193 53.050 -0.075 0.000 0.947 94 N CB 0.685 39.169 38.487 -0.004 0.000 1.098 94 N HN 0.387 nan 8.380 nan 0.000 0.450 95 M N 2.048 121.619 119.600 -0.048 0.000 2.436 95 M HA 0.491 4.971 4.480 0.000 0.000 0.331 95 M C -2.160 174.154 176.300 0.022 0.000 1.135 95 M CA -2.266 53.025 55.300 -0.015 0.000 0.987 95 M CB 0.818 33.398 32.600 -0.034 0.000 1.687 95 M HN 0.191 nan 8.290 nan 0.000 0.445 96 P HA 0.340 nan 4.420 nan 0.000 0.278 96 P C 0.229 177.548 177.300 0.031 0.000 1.258 96 P CA -0.344 62.774 63.100 0.030 0.000 0.811 96 P CB 1.138 32.853 31.700 0.026 0.000 1.063 97 E N -0.423 119.795 120.200 0.029 0.000 2.170 97 E HA -0.108 4.242 4.350 0.000 0.000 0.191 97 E C 1.408 178.021 176.600 0.022 0.000 0.981 97 E CA 1.454 57.870 56.400 0.027 0.000 0.830 97 E CB -0.240 29.473 29.700 0.023 0.000 0.775 97 E HN 0.630 nan 8.360 nan 0.000 0.470 98 T N -1.214 113.352 114.554 0.020 0.000 2.673 98 T HA -0.010 4.340 4.350 0.000 0.000 0.248 98 T C 0.957 175.669 174.700 0.019 0.000 1.080 98 T CA 0.508 62.619 62.100 0.018 0.000 1.203 98 T CB -0.201 68.676 68.868 0.016 0.000 0.893 98 T HN 0.048 nan 8.240 nan 0.000 0.404 99 L N 2.756 123.991 121.223 0.021 0.000 2.506 99 L HA 0.422 4.762 4.340 0.000 0.000 0.247 99 L C -2.703 174.184 176.870 0.028 0.000 1.141 99 L CA -2.192 52.661 54.840 0.022 0.000 0.973 99 L CB 1.139 43.210 42.059 0.020 0.000 1.319 99 L HN 0.160 nan 8.230 nan 0.000 0.455 100 P HA -0.020 nan 4.420 nan 0.000 0.255 100 P C -0.631 176.699 177.300 0.048 0.000 1.173 100 P CA 0.499 63.623 63.100 0.041 0.000 0.780 100 P CB 0.214 31.939 31.700 0.042 0.000 0.758 101 N N 3.186 121.918 118.700 0.055 0.000 2.824 101 N HA 0.150 4.890 4.740 0.000 0.000 0.224 101 N C -1.304 174.249 175.510 0.072 0.000 1.418 101 N CA -0.316 52.769 53.050 0.058 0.000 0.743 101 N CB 0.524 39.036 38.487 0.042 0.000 1.395 101 N HN 0.278 nan 8.380 nan 0.000 0.548 102 N N 0.776 119.541 118.700 0.108 0.000 2.352 102 N HA 0.303 5.043 4.740 0.000 0.000 0.291 102 N C -0.648 174.977 175.510 0.192 0.000 1.040 102 N CA -0.297 52.831 53.050 0.129 0.000 0.864 102 N CB 2.116 40.672 38.487 0.114 0.000 1.440 102 N HN 0.300 nan 8.380 nan 0.000 0.483 103 S N -0.042 115.749 115.700 0.153 0.000 2.509 103 S HA 0.603 5.073 4.470 0.000 0.000 0.297 103 S C -0.238 174.488 174.600 0.211 0.000 1.118 103 S CA -0.743 57.550 58.200 0.155 0.000 1.074 103 S CB 1.532 64.787 63.200 0.091 0.000 1.038 103 S HN 0.583 nan 8.310 nan 0.000 0.498 104 c N 4.166 122.939 118.600 0.288 0.000 2.396 104 c HA 0.728 5.298 4.570 0.000 0.000 0.321 104 c C -1.048 173.237 174.090 0.326 0.000 1.233 104 c CA -0.703 55.793 56.329 0.279 0.000 1.440 104 c CB -0.167 42.486 42.510 0.238 0.000 2.110 104 c HN 0.988 nan 8.230 nan 0.000 0.473 105 Y N 4.474 124.856 120.300 0.136 0.000 2.409 105 Y HA 0.693 5.243 4.550 0.000 0.000 0.339 105 Y C -0.071 175.893 175.900 0.106 0.000 1.033 105 Y CA 0.142 58.322 58.100 0.133 0.000 1.094 105 Y CB 1.563 40.101 38.460 0.130 0.000 1.210 105 Y HN 0.779 nan 8.280 nan 0.000 0.456 106 S N 3.693 119.138 115.700 -0.425 0.000 2.541 106 S HA 0.915 5.385 4.470 0.000 0.000 0.271 106 S C -1.721 172.551 174.600 -0.546 0.000 1.133 106 S CA -0.024 58.004 58.200 -0.286 0.000 0.876 106 S CB 1.191 64.308 63.200 -0.139 0.000 1.105 106 S HN 1.239 nan 8.310 nan 0.000 0.470 107 A N 1.723 124.282 122.820 -0.435 0.000 2.612 107 A HA 0.981 5.301 4.320 0.000 0.000 0.293 107 A C -0.159 176.899 177.584 -0.876 0.000 1.075 107 A CA -0.138 51.520 52.037 -0.632 0.000 0.680 107 A CB 1.052 19.825 19.000 -0.379 0.000 1.279 107 A HN 1.665 nan 8.150 nan 0.000 0.411 108 G N -0.670 107.395 108.800 -1.225 0.000 2.548 108 G HA2 0.585 4.545 3.960 0.000 0.000 0.301 108 G HA3 0.585 4.545 3.960 0.000 0.000 0.301 108 G C -1.648 173.143 174.900 -0.181 0.000 1.349 108 G CA -0.529 44.034 45.100 -0.896 0.000 0.792 108 G HN 0.824 nan 8.290 nan 0.000 0.481 109 I N 0.441 121.172 120.570 0.268 0.000 2.493 109 I HA 0.727 4.897 4.170 0.000 0.000 0.298 109 I C 0.295 176.697 176.117 0.474 0.000 0.998 109 I CA -0.799 60.742 61.300 0.401 0.000 1.137 109 I CB 2.035 40.253 38.000 0.364 0.000 1.310 109 I HN 0.805 nan 8.210 nan 0.000 0.445 110 A N 4.786 127.855 122.820 0.414 0.000 2.594 110 A HA 0.583 4.903 4.320 0.000 0.000 0.295 110 A C -1.182 176.515 177.584 0.188 0.000 1.071 110 A CA -0.770 51.436 52.037 0.282 0.000 0.685 110 A CB 1.779 20.889 19.000 0.183 0.000 1.285 110 A HN 0.692 nan 8.150 nan 0.000 0.405 111 K N 1.605 122.003 120.400 -0.005 0.000 2.227 111 K HA 0.705 5.025 4.320 0.000 0.000 0.280 111 K C -1.279 175.271 176.600 -0.083 0.000 1.041 111 K CA -0.207 55.913 56.287 -0.280 0.000 0.905 111 K CB 0.385 32.574 32.500 -0.518 0.000 1.068 111 K HN 0.606 nan 8.250 nan 0.000 0.470 112 L N 2.974 124.202 121.223 0.008 0.000 2.333 112 L HA 0.503 4.843 4.340 0.000 0.000 0.263 112 L C -0.367 176.499 176.870 -0.006 0.000 1.014 112 L CA -1.026 53.794 54.840 -0.034 0.000 0.820 112 L CB 2.208 44.151 42.059 -0.194 0.000 1.352 112 L HN 0.701 nan 8.230 nan 0.000 0.421 113 E N 0.267 120.426 120.200 -0.067 0.000 2.263 113 E HA 0.315 4.665 4.350 0.000 0.000 0.264 113 E C -1.145 175.395 176.600 -0.099 0.000 0.923 113 E CA -0.961 55.400 56.400 -0.064 0.000 0.802 113 E CB 1.982 31.618 29.700 -0.107 0.000 1.228 113 E HN 0.451 nan 8.360 nan 0.000 0.417 114 E N 0.145 120.303 120.200 -0.070 0.000 2.652 114 E HA -0.016 4.334 4.350 0.000 0.000 0.255 114 E C 0.621 177.141 176.600 -0.133 0.000 0.952 114 E CA 1.240 57.596 56.400 -0.073 0.000 0.947 114 E CB 0.244 29.919 29.700 -0.042 0.000 0.912 114 E HN 0.849 nan 8.360 nan 0.000 0.489 115 G N 3.794 112.522 108.800 -0.119 0.000 2.232 115 G HA2 -0.210 3.751 3.960 0.000 0.000 0.226 115 G HA3 -0.210 3.751 3.960 0.000 0.000 0.226 115 G C 0.040 174.858 174.900 -0.136 0.000 0.996 115 G CA -0.048 44.977 45.100 -0.126 0.000 0.626 115 G HN 0.567 nan 8.290 nan 0.000 0.509 116 D N 1.598 121.905 120.400 -0.155 0.000 2.382 116 D HA 0.520 5.161 4.640 0.000 0.000 0.240 116 D C 0.622 176.836 176.300 -0.143 0.000 1.146 116 D CA 0.521 54.433 54.000 -0.147 0.000 0.897 116 D CB 0.696 41.400 40.800 -0.160 0.000 1.197 116 D HN 0.579 nan 8.370 nan 0.000 0.432 117 E N 0.388 120.519 120.200 -0.115 0.000 2.288 117 E HA 0.531 4.881 4.350 0.000 0.000 0.268 117 E C -0.662 175.897 176.600 -0.069 0.000 0.885 117 E CA -0.749 55.593 56.400 -0.097 0.000 0.767 117 E CB 2.067 31.727 29.700 -0.067 0.000 1.220 117 E HN 0.195 nan 8.360 nan 0.000 0.427 118 L N 2.253 123.451 121.223 -0.043 0.000 2.346 118 L HA 0.471 4.811 4.340 0.000 0.000 0.274 118 L C -0.401 176.601 176.870 0.220 0.000 1.007 118 L CA -0.640 54.238 54.840 0.063 0.000 0.818 118 L CB 1.640 43.706 42.059 0.013 0.000 1.284 118 L HN 0.557 nan 8.230 nan 0.000 0.424 119 Q N 2.529 122.471 119.800 0.237 0.000 2.462 119 Q HA 0.562 4.902 4.340 0.000 0.000 0.285 119 Q C -1.877 174.081 176.000 -0.070 0.000 1.035 119 Q CA -0.966 54.952 55.803 0.191 0.000 0.799 119 Q CB 2.775 31.620 28.738 0.178 0.000 1.452 119 Q HN 0.386 nan 8.270 nan 0.000 0.404 120 L N 1.848 122.934 121.223 -0.229 0.000 2.298 120 L HA 0.852 5.192 4.340 0.000 0.000 0.284 120 L C -1.418 175.409 176.870 -0.073 0.000 1.013 120 L CA -0.106 54.535 54.840 -0.331 0.000 0.824 120 L CB 0.719 42.434 42.059 -0.573 0.000 1.221 120 L HN 0.932 nan 8.230 nan 0.000 0.418 121 A N 6.214 128.970 122.820 -0.106 0.000 2.374 121 A HA 0.814 5.134 4.320 0.000 0.000 0.317 121 A C -0.817 176.691 177.584 -0.127 0.000 1.094 121 A CA -0.560 51.292 52.037 -0.309 0.000 0.765 121 A CB 1.178 19.997 19.000 -0.301 0.000 1.268 121 A HN 0.659 nan 8.150 nan 0.000 0.438 122 I N 2.493 122.940 120.570 -0.205 0.000 2.382 122 I HA 0.302 4.472 4.170 0.000 0.000 0.285 122 I C -2.225 173.816 176.117 -0.127 0.000 1.007 122 I CA -2.037 59.224 61.300 -0.064 0.000 1.142 122 I CB 2.458 40.438 38.000 -0.034 0.000 1.289 122 I HN 0.359 nan 8.210 nan 0.000 0.453 123 P HA 0.118 nan 4.420 nan 0.000 0.238 123 P C -0.795 176.275 177.300 -0.382 0.000 1.714 123 P CA 0.081 62.882 63.100 -0.498 0.000 0.908 123 P CB -0.098 31.400 31.700 -0.337 0.000 1.893 124 R N 0.399 120.726 120.500 -0.287 0.000 2.584 124 R HA 0.203 4.543 4.340 0.000 0.000 0.276 124 R C 1.068 177.286 176.300 -0.136 0.000 1.046 124 R CA -0.707 55.282 56.100 -0.184 0.000 0.906 124 R CB 1.003 31.231 30.300 -0.119 0.000 1.215 124 R HN 0.055 nan 8.270 nan 0.000 0.449 125 E N 1.239 121.379 120.200 -0.099 0.000 2.033 125 E HA -0.192 4.158 4.350 0.000 0.000 0.199 125 E C -0.310 176.272 176.600 -0.029 0.000 1.011 125 E CA 1.615 57.984 56.400 -0.052 0.000 0.815 125 E CB 0.178 29.857 29.700 -0.036 0.000 0.755 125 E HN 0.414 nan 8.360 nan 0.000 0.451 126 N N -0.632 118.051 118.700 -0.028 0.000 2.765 126 N HA 0.261 5.001 4.740 0.000 0.000 0.277 126 N C -1.376 174.122 175.510 -0.019 0.000 1.750 126 N CA -0.125 52.913 53.050 -0.019 0.000 0.827 126 N CB 1.619 40.099 38.487 -0.011 0.000 1.200 126 N HN 0.089 nan 8.380 nan 0.000 0.494 127 A N 1.116 123.922 122.820 -0.023 0.000 2.580 127 A HA -0.031 4.289 4.320 0.000 0.000 0.244 127 A C 0.277 177.861 177.584 0.001 0.000 1.045 127 A CA 0.392 52.430 52.037 0.001 0.000 0.761 127 A CB 0.189 19.198 19.000 0.015 0.000 0.962 127 A HN 0.339 nan 8.150 nan 0.000 0.512 128 Q N 1.474 121.288 119.800 0.024 0.000 2.361 128 Q HA 0.479 4.820 4.340 0.000 0.000 0.250 128 Q C -0.890 175.114 176.000 0.006 0.000 1.023 128 Q CA 0.273 56.081 55.803 0.010 0.000 0.915 128 Q CB 0.731 29.481 28.738 0.020 0.000 1.238 128 Q HN 0.602 nan 8.270 nan 0.000 0.451 129 I N 0.342 120.878 120.570 -0.057 0.000 2.934 129 I HA 0.268 4.438 4.170 0.000 0.000 0.306 129 I C -0.170 175.873 176.117 -0.124 0.000 1.110 129 I CA -0.490 60.726 61.300 -0.141 0.000 1.019 129 I CB 2.306 40.178 38.000 -0.214 0.000 1.227 129 I HN 0.341 nan 8.210 nan 0.000 0.434 130 S N 3.630 119.242 115.700 -0.146 0.000 2.508 130 S HA 0.464 4.934 4.470 0.000 0.000 0.284 130 S C -0.063 174.478 174.600 -0.100 0.000 1.192 130 S CA -0.311 57.834 58.200 -0.091 0.000 1.070 130 S CB 0.478 63.640 63.200 -0.062 0.000 1.004 130 S HN 0.435 nan 8.310 nan 0.000 0.493 131 L N 4.049 125.232 121.223 -0.067 0.000 2.928 131 L HA 0.449 4.789 4.340 0.000 0.000 0.246 131 L C -0.184 176.688 176.870 0.002 0.000 1.239 131 L CA 0.127 54.931 54.840 -0.060 0.000 1.035 131 L CB -0.217 41.799 42.059 -0.072 0.000 1.360 131 L HN 0.567 nan 8.230 nan 0.000 0.529 132 D N -0.574 119.841 120.400 0.024 0.000 2.350 132 D HA 0.205 4.845 4.640 0.000 0.000 0.249 132 D C 1.419 177.794 176.300 0.125 0.000 1.119 132 D CA 0.334 54.373 54.000 0.064 0.000 0.886 132 D CB 1.744 42.580 40.800 0.058 0.000 1.195 132 D HN 0.174 nan 8.370 nan 0.000 0.437 133 G N 1.837 110.721 108.800 0.141 0.000 2.479 133 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 133 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 133 G C 0.944 175.995 174.900 0.251 0.000 1.115 133 G CA 0.570 45.791 45.100 0.203 0.000 0.757 133 G HN 0.556 nan 8.290 nan 0.000 0.560 134 D N 0.408 120.929 120.400 0.202 0.000 2.354 134 D HA -0.050 4.590 4.640 0.000 0.000 0.209 134 D C 2.217 178.729 176.300 0.354 0.000 1.015 134 D CA 1.006 55.135 54.000 0.215 0.000 0.867 134 D CB -0.248 40.625 40.800 0.122 0.000 0.933 134 D HN 0.446 nan 8.370 nan 0.000 0.520 135 V N -2.018 118.081 119.914 0.308 0.000 3.455 135 V HA 0.275 4.395 4.120 0.000 0.000 0.250 135 V C 0.843 176.997 176.094 0.101 0.000 1.230 135 V CA 0.803 63.243 62.300 0.234 0.000 1.105 135 V CB -0.065 31.817 31.823 0.098 0.000 0.850 135 V HN 0.263 nan 8.190 nan 0.000 0.461 136 T N 0.960 115.599 114.554 0.142 0.000 2.847 136 T HA 0.759 5.109 4.350 0.000 0.000 0.291 136 T C -0.971 173.920 174.700 0.318 0.000 0.998 136 T CA -0.477 61.613 62.100 -0.018 0.000 0.967 136 T CB 1.232 70.039 68.868 -0.102 0.000 0.954 136 T HN 0.704 nan 8.240 nan 0.000 0.441 137 F N 1.666 121.808 119.950 0.320 0.000 2.685 137 F HA 0.935 5.462 4.527 0.000 0.000 0.315 137 F C -1.929 173.918 175.800 0.078 0.000 1.126 137 F CA -2.087 56.069 58.000 0.260 0.000 0.950 137 F CB 1.402 40.541 39.000 0.233 0.000 1.360 137 F HN 0.537 nan 8.300 nan 0.000 0.469 138 F N 0.654 120.427 119.950 -0.295 0.000 2.588 138 F HA 0.840 5.368 4.527 0.000 0.000 0.314 138 F C -0.694 174.720 175.800 -0.643 0.000 1.134 138 F CA -1.136 56.506 58.000 -0.597 0.000 0.961 138 F CB 1.857 40.182 39.000 -1.124 0.000 1.239 138 F HN 0.981 nan 8.300 nan 0.000 0.448 139 G N 2.301 110.364 108.800 -1.229 0.000 2.684 139 G HA2 0.859 4.820 3.960 0.000 0.000 0.290 139 G HA3 0.859 4.820 3.960 0.000 0.000 0.290 139 G C -2.363 171.805 174.900 -1.219 0.000 1.425 139 G CA -0.454 43.864 45.100 -1.304 0.000 0.822 139 G HN 1.202 nan 8.290 nan 0.000 0.482 140 A N -0.273 122.211 122.820 -0.561 0.000 2.488 140 A HA 0.792 5.113 4.320 0.000 0.000 0.298 140 A C -1.546 176.123 177.584 0.142 0.000 1.044 140 A CA -0.512 51.411 52.037 -0.190 0.000 0.693 140 A CB 1.775 20.600 19.000 -0.292 0.000 1.272 140 A HN 1.492 nan 8.150 nan 0.000 0.402 141 L N 1.647 123.088 121.223 0.365 0.000 2.410 141 L HA 0.633 4.973 4.340 0.000 0.000 0.270 141 L C -0.326 176.738 176.870 0.323 0.000 0.983 141 L CA -0.646 54.411 54.840 0.363 0.000 0.822 141 L CB 1.699 44.003 42.059 0.409 0.000 1.285 141 L HN 0.801 nan 8.230 nan 0.000 0.409 142 K N 5.182 125.679 120.400 0.163 0.000 2.297 142 K HA 0.444 4.764 4.320 0.000 0.000 0.286 142 K C -0.991 175.533 176.600 -0.126 0.000 1.053 142 K CA -0.464 55.691 56.287 -0.219 0.000 0.940 142 K CB 0.709 33.036 32.500 -0.288 0.000 1.019 142 K HN 0.633 nan 8.250 nan 0.000 0.475 143 L N 5.261 126.393 121.223 -0.152 0.000 2.395 143 L HA 0.264 4.604 4.340 0.000 0.000 0.269 143 L C 0.527 177.355 176.870 -0.070 0.000 1.133 143 L CA -0.749 54.059 54.840 -0.053 0.000 0.812 143 L CB 0.600 42.662 42.059 0.006 0.000 1.125 143 L HN 0.587 nan 8.230 nan 0.000 0.452 144 L N 0.000 121.197 121.223 -0.044 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 -0.028 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502