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_D 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 0.000 176.094 176.094 0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.138 113.419 114.554 0.005 0.000 2.883 2 T HA 0.689 5.039 4.350 0.000 0.000 0.296 2 T C -1.154 173.555 174.700 0.015 0.000 1.117 2 T CA -0.599 61.507 62.100 0.010 0.000 1.006 2 T CB 2.502 71.382 68.868 0.019 0.000 1.191 2 T HN 0.220 nan 8.240 nan 0.000 0.508 3 Q N 1.506 121.321 119.800 0.025 0.000 2.398 3 Q HA 0.350 4.691 4.340 0.000 0.000 0.251 3 Q C -0.996 175.048 176.000 0.074 0.000 0.999 3 Q CA -0.865 54.959 55.803 0.035 0.000 0.874 3 Q CB 0.840 29.600 28.738 0.036 0.000 1.215 3 Q HN 0.548 nan 8.270 nan 0.000 0.470 4 D N 1.946 122.389 120.400 0.072 0.000 2.382 4 D HA 0.229 4.869 4.640 0.000 0.000 0.240 4 D C -0.155 176.232 176.300 0.145 0.000 1.146 4 D CA 0.086 54.150 54.000 0.106 0.000 0.897 4 D CB 0.686 41.545 40.800 0.098 0.000 1.197 4 D HN 0.629 nan 8.370 nan 0.000 0.432 5 C N 0.107 119.494 119.300 0.144 0.000 3.302 5 C HA 0.752 5.212 4.460 0.000 0.000 0.347 5 C C -1.207 173.722 174.990 -0.101 0.000 1.218 5 C CA -1.187 57.897 59.018 0.110 0.000 1.234 5 C CB -0.009 27.878 27.740 0.244 0.000 1.551 5 C HN 0.655 nan 8.230 nan 0.000 0.501 6 L N 1.411 122.463 121.223 -0.285 0.000 2.470 6 L HA 0.700 5.040 4.340 0.000 0.000 0.268 6 L C -0.856 175.637 176.870 -0.629 0.000 0.964 6 L CA -0.002 54.521 54.840 -0.527 0.000 0.839 6 L CB 1.846 43.699 42.059 -0.343 0.000 1.276 6 L HN 0.986 nan 8.230 nan 0.000 0.403 7 Q N 3.436 122.737 119.800 -0.833 0.000 2.353 7 Q HA 0.594 4.934 4.340 0.000 0.000 0.268 7 Q C -1.829 173.959 176.000 -0.353 0.000 1.045 7 Q CA -0.789 54.707 55.803 -0.512 0.000 0.811 7 Q CB 2.107 30.658 28.738 -0.312 0.000 1.305 7 Q HN 0.551 nan 8.270 nan 0.000 0.447 8 L N 3.664 124.692 121.223 -0.325 0.000 2.333 8 L HA 0.621 4.961 4.340 0.000 0.000 0.269 8 L C -0.721 176.152 176.870 0.005 0.000 1.010 8 L CA -0.515 54.183 54.840 -0.236 0.000 0.818 8 L CB 1.902 43.602 42.059 -0.597 0.000 1.306 8 L HN 0.699 nan 8.230 nan 0.000 0.430 9 I N 0.956 121.697 120.570 0.285 0.000 2.647 9 I HA 0.572 4.742 4.170 0.000 0.000 0.295 9 I C -0.130 176.352 176.117 0.609 0.000 1.078 9 I CA -0.914 60.659 61.300 0.454 0.000 1.048 9 I CB 2.143 40.309 38.000 0.275 0.000 1.239 9 I HN 0.719 nan 8.210 nan 0.000 0.421 10 A N 3.372 126.508 122.820 0.527 0.000 2.540 10 A HA 0.071 4.391 4.320 0.000 0.000 0.239 10 A C -0.347 177.307 177.584 0.117 0.000 1.061 10 A CA 0.276 52.418 52.037 0.175 0.000 0.758 10 A CB -0.062 18.954 19.000 0.026 0.000 0.991 10 A HN 0.658 nan 8.150 nan 0.000 0.502 11 D N 1.833 122.252 120.400 0.032 0.000 2.467 11 D HA 0.258 4.898 4.640 0.000 0.000 0.220 11 D C 1.300 177.594 176.300 -0.009 0.000 1.103 11 D CA 0.358 54.378 54.000 0.034 0.000 0.886 11 D CB 0.439 41.263 40.800 0.039 0.000 1.025 11 D HN 0.420 nan 8.370 nan 0.000 0.514 12 S N 2.539 118.242 115.700 0.004 0.000 2.537 12 S HA -0.124 4.346 4.470 0.000 0.000 0.240 12 S C 1.008 175.603 174.600 -0.008 0.000 0.981 12 S CA 0.574 58.768 58.200 -0.009 0.000 0.948 12 S CB -0.181 63.022 63.200 0.005 0.000 0.759 12 S HN 0.570 nan 8.310 nan 0.000 0.531 13 E N 1.540 121.739 120.200 -0.001 0.000 2.465 13 E HA 0.088 4.438 4.350 0.000 0.000 0.191 13 E C 0.222 176.818 176.600 -0.007 0.000 1.053 13 E CA 0.364 56.764 56.400 -0.000 0.000 0.869 13 E CB 0.438 30.144 29.700 0.009 0.000 0.977 13 E HN 0.784 nan 8.360 nan 0.000 0.483 14 T N -1.478 113.065 114.554 -0.018 0.000 2.909 14 T HA 0.464 4.814 4.350 0.000 0.000 0.299 14 T C -2.967 171.711 174.700 -0.037 0.000 1.073 14 T CA -2.401 59.685 62.100 -0.023 0.000 0.999 14 T CB 2.165 71.020 68.868 -0.020 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 0.329 177.599 177.300 -0.050 0.000 1.215 15 P CA -0.239 62.840 63.100 -0.036 0.000 0.780 15 P CB 0.191 31.877 31.700 -0.022 0.000 0.898 16 T N -0.163 114.358 114.554 -0.056 0.000 2.930 16 T HA 0.263 4.613 4.350 0.000 0.000 0.306 16 T C 0.392 175.080 174.700 -0.019 0.000 1.045 16 T CA -0.451 61.610 62.100 -0.066 0.000 1.134 16 T CB -0.191 68.635 68.868 -0.070 0.000 0.961 16 T HN 0.149 nan 8.240 nan 0.000 0.545 17 I N 2.444 123.021 120.570 0.011 0.000 2.352 17 I HA 0.201 4.371 4.170 0.000 0.000 0.290 17 I C 0.448 176.652 176.117 0.146 0.000 1.036 17 I CA -0.515 60.822 61.300 0.062 0.000 1.336 17 I CB 1.025 39.056 38.000 0.052 0.000 1.407 17 I HN 0.583 nan 8.210 nan 0.000 0.497 18 Q N 6.618 126.480 119.800 0.103 0.000 2.257 18 Q HA 0.483 4.823 4.340 0.000 0.000 0.255 18 Q C -0.797 175.292 176.000 0.149 0.000 0.920 18 Q CA -0.347 55.531 55.803 0.126 0.000 0.927 18 Q CB 1.434 30.212 28.738 0.066 0.000 1.229 18 Q HN 0.460 nan 8.270 nan 0.000 0.433 19 K N 1.389 121.930 120.400 0.234 0.000 2.606 19 K HA 0.447 4.767 4.320 0.000 0.000 0.259 19 K C -0.547 176.216 176.600 0.271 0.000 1.001 19 K CA 0.058 56.469 56.287 0.208 0.000 0.881 19 K CB 0.757 33.347 32.500 0.150 0.000 1.288 19 K HN 0.695 nan 8.250 nan 0.000 0.452 20 G N 3.764 112.672 108.800 0.179 0.000 2.386 20 G HA2 -0.322 3.638 3.960 0.000 0.000 0.295 20 G HA3 -0.322 3.638 3.960 0.000 0.000 0.295 20 G C 0.302 175.357 174.900 0.259 0.000 0.979 20 G CA 1.471 46.688 45.100 0.195 0.000 1.193 20 G HN 2.048 nan 8.290 nan 0.000 0.508 21 S N -3.525 112.257 115.700 0.136 0.000 3.380 21 S HA -0.288 4.183 4.470 0.000 0.000 0.300 21 S C 0.292 174.824 174.600 -0.113 0.000 1.255 21 S CA 1.893 60.098 58.200 0.008 0.000 0.963 21 S CB -2.226 60.943 63.200 -0.051 0.000 1.106 21 S HN 1.834 nan 8.310 nan 0.000 0.629 22 Y N 0.593 120.894 120.300 0.002 0.000 2.524 22 Y HA 0.689 5.239 4.550 0.000 0.000 0.344 22 Y C 0.764 176.583 175.900 -0.135 0.000 1.012 22 Y CA -0.566 57.463 58.100 -0.118 0.000 1.068 22 Y CB 2.225 40.580 38.460 -0.175 0.000 1.249 22 Y HN 0.206 nan 8.280 nan 0.000 0.468 23 T N 3.433 117.902 114.554 -0.141 0.000 2.797 23 T HA 0.544 4.894 4.350 0.000 0.000 0.279 23 T C -1.282 173.215 174.700 -0.338 0.000 0.991 23 T CA -0.554 61.477 62.100 -0.115 0.000 0.979 23 T CB 0.172 68.986 68.868 -0.090 0.000 0.943 23 T HN 0.222 nan 8.240 nan 0.000 0.444 24 F N 1.664 121.585 119.950 -0.049 0.000 2.482 24 F HA 0.480 5.007 4.527 0.000 0.000 0.331 24 F C 0.253 175.897 175.800 -0.260 0.000 1.115 24 F CA -1.120 56.809 58.000 -0.117 0.000 0.955 24 F CB 1.291 40.243 39.000 -0.080 0.000 1.136 24 F HN 0.198 nan 8.300 nan 0.000 0.452 25 V N 4.718 124.444 119.914 -0.313 0.000 2.655 25 V HA 0.136 4.256 4.120 0.000 0.000 0.300 25 V C -2.134 173.450 176.094 -0.851 0.000 1.044 25 V CA -1.410 60.474 62.300 -0.693 0.000 1.095 25 V CB 0.568 31.663 31.823 -1.214 0.000 0.952 25 V HN 0.484 nan 8.190 nan 0.000 0.485 26 P HA 0.181 nan 4.420 nan 0.000 0.280 26 P C -0.953 176.144 177.300 -0.339 0.000 1.300 26 P CA -0.143 62.755 63.100 -0.337 0.000 0.785 26 P CB 0.228 31.823 31.700 -0.175 0.000 0.874 27 W N 4.149 125.476 121.300 0.046 0.000 2.375 27 W HA 0.563 5.224 4.660 0.000 0.000 0.336 27 W C -0.172 176.372 176.519 0.041 0.000 1.160 27 W CA -0.785 56.594 57.345 0.056 0.000 1.266 27 W CB 0.865 30.375 29.460 0.083 0.000 1.195 27 W HN 0.171 nan 8.180 nan 0.000 0.599 28 L N 3.048 124.499 121.223 0.379 0.000 2.401 28 L HA 0.498 4.838 4.340 0.000 0.000 0.266 28 L C -1.019 175.953 176.870 0.170 0.000 0.991 28 L CA -1.070 53.895 54.840 0.209 0.000 0.818 28 L CB 1.519 43.677 42.059 0.164 0.000 1.321 28 L HN 0.342 nan 8.230 nan 0.000 0.413 29 L N 2.705 123.987 121.223 0.098 0.000 2.462 29 L HA 0.255 4.595 4.340 0.000 0.000 0.272 29 L C 1.020 177.929 176.870 0.064 0.000 1.166 29 L CA 1.120 55.985 54.840 0.042 0.000 0.880 29 L CB 1.133 43.204 42.059 0.020 0.000 1.142 29 L HN 0.858 nan 8.230 nan 0.000 0.473 30 S N 4.872 120.596 115.700 0.039 0.000 2.398 30 S HA 0.281 4.751 4.470 0.000 0.000 0.220 30 S C -0.020 174.709 174.600 0.215 0.000 1.046 30 S CA 0.526 58.799 58.200 0.122 0.000 0.953 30 S CB -0.043 63.236 63.200 0.132 0.000 0.856 30 S HN 0.700 nan 8.310 nan 0.000 0.506 31 F N -0.010 119.945 119.950 0.009 0.000 2.746 31 F HA 0.658 5.185 4.527 0.000 0.000 0.311 31 F C -1.367 174.433 175.800 -0.001 0.000 1.135 31 F CA -1.165 56.840 58.000 0.007 0.000 0.954 31 F CB 0.990 39.995 39.000 0.009 0.000 1.276 31 F HN -0.038 nan 8.300 nan 0.000 0.440 32 K N 3.213 123.673 120.400 0.099 0.000 2.397 32 K HA 0.639 4.959 4.320 0.000 0.000 0.253 32 K C -1.703 175.017 176.600 0.200 0.000 0.932 32 K CA -0.872 55.406 56.287 -0.016 0.000 0.795 32 K CB 2.147 34.631 32.500 -0.027 0.000 1.159 32 K HN 1.020 nan 8.250 nan 0.000 0.424 33 R N 2.998 123.613 120.500 0.191 0.000 2.502 33 R HA 0.464 4.804 4.340 0.000 0.000 0.300 33 R C -0.487 175.885 176.300 0.121 0.000 0.984 33 R CA 0.352 56.577 56.100 0.208 0.000 0.882 33 R CB 1.398 31.893 30.300 0.325 0.000 1.180 33 R HN 0.932 nan 8.270 nan 0.000 0.444 34 G N 1.579 110.430 108.800 0.085 0.000 2.587 34 G HA2 -0.292 3.668 3.960 0.000 0.000 0.212 34 G HA3 -0.292 3.668 3.960 0.000 0.000 0.212 34 G C 0.135 175.064 174.900 0.048 0.000 1.327 34 G CA 0.006 45.144 45.100 0.063 0.000 0.898 34 G HN 0.805 nan 8.290 nan 0.000 0.551 35 S N -1.590 114.137 115.700 0.046 0.000 2.589 35 S HA 0.558 5.028 4.470 0.000 0.000 0.235 35 S C 2.320 176.946 174.600 0.044 0.000 1.051 35 S CA 1.265 59.487 58.200 0.036 0.000 0.978 35 S CB 0.545 63.763 63.200 0.031 0.000 0.929 35 S HN 2.196 nan 8.310 nan 0.000 0.523 36 A N 1.557 124.422 122.820 0.075 0.000 2.024 36 A HA 0.317 4.638 4.320 0.000 0.000 0.220 36 A C 0.781 178.420 177.584 0.092 0.000 1.164 36 A CA 0.813 52.924 52.037 0.124 0.000 0.643 36 A CB -0.473 18.655 19.000 0.214 0.000 0.806 36 A HN 0.582 nan 8.150 nan 0.000 0.451 37 L N -0.998 120.248 121.223 0.038 0.000 2.381 37 L HA 0.593 4.933 4.340 0.000 0.000 0.268 37 L C -0.532 176.294 176.870 -0.073 0.000 0.997 37 L CA -0.512 54.298 54.840 -0.050 0.000 0.818 37 L CB 2.189 44.199 42.059 -0.082 0.000 1.310 37 L HN 0.179 nan 8.230 nan 0.000 0.416 38 E N 0.821 120.961 120.200 -0.099 0.000 2.393 38 E HA 0.348 4.698 4.350 0.000 0.000 0.273 38 E C -1.483 175.053 176.600 -0.106 0.000 0.918 38 E CA -0.870 55.479 56.400 -0.085 0.000 0.773 38 E CB 2.852 32.518 29.700 -0.056 0.000 1.275 38 E HN 0.613 nan 8.360 nan 0.000 0.451 39 E N 1.749 121.898 120.200 -0.084 0.000 2.231 39 E HA 0.460 4.810 4.350 0.000 0.000 0.277 39 E C -0.757 175.820 176.600 -0.040 0.000 0.999 39 E CA -0.833 55.524 56.400 -0.073 0.000 0.827 39 E CB 1.939 31.607 29.700 -0.055 0.000 1.101 39 E HN 0.161 nan 8.360 nan 0.000 0.393 40 K N 2.898 123.282 120.400 -0.027 0.000 2.619 40 K HA 0.077 4.397 4.320 0.000 0.000 0.251 40 K C -1.091 175.507 176.600 -0.004 0.000 0.987 40 K CA -0.412 55.863 56.287 -0.019 0.000 0.844 40 K CB 1.007 33.486 32.500 -0.034 0.000 1.237 40 K HN 0.748 nan 8.250 nan 0.000 0.447 41 E N 3.290 123.491 120.200 0.002 0.000 2.228 41 E HA -0.359 3.991 4.350 0.000 0.000 0.213 41 E C -0.311 176.304 176.600 0.024 0.000 1.282 41 E CA 0.885 57.285 56.400 -0.001 0.000 0.707 41 E CB -1.301 28.382 29.700 -0.028 0.000 1.150 41 E HN 0.953 nan 8.360 nan 0.000 0.362 42 N N -0.837 117.912 118.700 0.083 0.000 2.800 42 N HA -0.221 4.520 4.740 0.000 0.000 0.250 42 N C -0.571 175.095 175.510 0.259 0.000 1.078 42 N CA 1.734 54.904 53.050 0.199 0.000 0.804 42 N CB -0.125 38.445 38.487 0.137 0.000 1.135 42 N HN 0.355 nan 8.380 nan 0.000 0.565 43 K N 0.070 120.547 120.400 0.128 0.000 2.378 43 K HA 0.614 4.934 4.320 0.000 0.000 0.244 43 K C -0.365 176.236 176.600 0.003 0.000 1.039 43 K CA -0.690 55.663 56.287 0.110 0.000 0.863 43 K CB 1.545 34.075 32.500 0.050 0.000 1.326 43 K HN 0.010 nan 8.250 nan 0.000 0.460 44 I N 2.608 123.146 120.570 -0.053 0.000 2.330 44 I HA 0.196 4.366 4.170 0.000 0.000 0.289 44 I C -0.929 175.088 176.117 -0.166 0.000 1.001 44 I CA -0.888 60.301 61.300 -0.186 0.000 1.193 44 I CB 1.130 38.907 38.000 -0.372 0.000 1.345 44 I HN 0.254 nan 8.210 nan 0.000 0.461 45 L N 8.637 129.770 121.223 -0.149 0.000 2.275 45 L HA 0.451 4.791 4.340 0.000 0.000 0.288 45 L C -0.413 176.358 176.870 -0.166 0.000 1.046 45 L CA -0.196 54.562 54.840 -0.137 0.000 0.805 45 L CB 1.479 43.482 42.059 -0.093 0.000 1.193 45 L HN 0.273 nan 8.230 nan 0.000 0.426 46 V N 6.511 126.308 119.914 -0.194 0.000 2.461 46 V HA 0.341 4.461 4.120 0.000 0.000 0.275 46 V C 0.722 176.757 176.094 -0.099 0.000 1.047 46 V CA -0.478 61.695 62.300 -0.212 0.000 0.955 46 V CB 0.949 32.583 31.823 -0.314 0.000 0.988 46 V HN 0.777 nan 8.190 nan 0.000 0.471 47 K N 2.701 123.080 120.400 -0.035 0.000 2.360 47 K HA 0.344 4.664 4.320 0.000 0.000 0.196 47 K C 0.134 176.755 176.600 0.035 0.000 1.049 47 K CA 0.195 56.480 56.287 -0.004 0.000 1.049 47 K CB 0.978 33.479 32.500 0.002 0.000 0.881 47 K HN 0.700 nan 8.250 nan 0.000 0.542 48 E N 1.068 121.323 120.200 0.093 0.000 2.278 48 E HA 0.105 4.455 4.350 0.000 0.000 0.272 48 E C -0.889 175.829 176.600 0.198 0.000 0.890 48 E CA -0.427 56.044 56.400 0.120 0.000 0.770 48 E CB 2.089 31.861 29.700 0.120 0.000 1.212 48 E HN 0.027 nan 8.360 nan 0.000 0.415 49 T N 0.391 115.018 114.554 0.121 0.000 2.898 49 T HA 0.686 5.037 4.350 0.000 0.000 0.301 49 T C 0.560 175.336 174.700 0.126 0.000 1.049 49 T CA 0.456 62.639 62.100 0.137 0.000 1.095 49 T CB 1.157 70.054 68.868 0.050 0.000 0.976 49 T HN 0.683 nan 8.240 nan 0.000 0.539 50 G N 1.125 110.002 108.800 0.128 0.000 2.344 50 G HA2 0.337 4.297 3.960 0.000 0.000 0.282 50 G HA3 0.337 4.297 3.960 0.000 0.000 0.282 50 G C -2.074 172.708 174.900 -0.196 0.000 1.281 50 G CA -1.044 44.012 45.100 -0.072 0.000 0.877 50 G HN 0.715 nan 8.290 nan 0.000 0.494 51 Y N -0.071 120.128 120.300 -0.167 0.000 2.328 51 Y HA 0.735 5.285 4.550 0.000 0.000 0.337 51 Y C -0.260 175.507 175.900 -0.222 0.000 1.008 51 Y CA -0.194 57.885 58.100 -0.035 0.000 1.129 51 Y CB 1.501 39.961 38.460 0.001 0.000 1.185 51 Y HN 0.363 nan 8.280 nan 0.000 0.476 52 F N 3.027 123.100 119.950 0.205 0.000 2.546 52 F HA 0.390 4.917 4.527 0.000 0.000 0.320 52 F C -0.761 175.197 175.800 0.265 0.000 1.076 52 F CA -1.393 56.721 58.000 0.192 0.000 0.928 52 F CB 1.280 40.332 39.000 0.087 0.000 1.189 52 F HN 0.278 nan 8.300 nan 0.000 0.465 53 F N 4.369 124.505 119.950 0.310 0.000 2.405 53 F HA 0.696 5.223 4.527 0.000 0.000 0.355 53 F C -0.858 175.103 175.800 0.269 0.000 1.121 53 F CA -1.021 57.127 58.000 0.248 0.000 1.112 53 F CB 0.291 39.412 39.000 0.202 0.000 1.126 53 F HN 0.256 nan 8.300 nan 0.000 0.481 54 I N 7.961 128.332 120.570 -0.331 0.000 2.474 54 I HA 0.382 4.552 4.170 0.000 0.000 0.294 54 I C -1.175 174.660 176.117 -0.469 0.000 1.005 54 I CA -1.007 60.122 61.300 -0.285 0.000 1.113 54 I CB 1.609 39.625 38.000 0.026 0.000 1.289 54 I HN 0.630 nan 8.210 nan 0.000 0.436 55 Y N 3.176 123.266 120.300 -0.350 0.000 2.615 55 Y HA 0.969 5.519 4.550 0.000 0.000 0.341 55 Y C -0.436 175.448 175.900 -0.027 0.000 1.089 55 Y CA -1.276 56.628 58.100 -0.326 0.000 1.049 55 Y CB 1.856 40.167 38.460 -0.248 0.000 1.296 55 Y HN 0.624 nan 8.280 nan 0.000 0.470 56 G N 0.910 109.687 108.800 -0.037 0.000 2.702 56 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 56 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 56 G C -2.608 172.203 174.900 -0.148 0.000 1.463 56 G CA -0.961 44.151 45.100 0.020 0.000 0.890 56 G HN 0.876 nan 8.290 nan 0.000 0.534 57 Q N 0.079 119.638 119.800 -0.402 0.000 2.345 57 Q HA 0.715 5.056 4.340 0.000 0.000 0.275 57 Q C -1.839 173.852 176.000 -0.516 0.000 1.063 57 Q CA -0.738 54.807 55.803 -0.430 0.000 0.819 57 Q CB 3.009 31.349 28.738 -0.663 0.000 1.356 57 Q HN 0.556 nan 8.270 nan 0.000 0.418 58 V N 3.480 123.163 119.914 -0.385 0.000 2.760 58 V HA 0.427 4.547 4.120 0.000 0.000 0.309 58 V C -0.864 174.944 176.094 -0.477 0.000 1.077 58 V CA -0.830 61.151 62.300 -0.530 0.000 0.910 58 V CB 2.032 33.353 31.823 -0.836 0.000 1.008 58 V HN 0.804 nan 8.190 nan 0.000 0.424 59 L N 4.701 125.663 121.223 -0.436 0.000 2.262 59 L HA 0.562 4.902 4.340 0.000 0.000 0.288 59 L C -1.314 175.324 176.870 -0.386 0.000 1.035 59 L CA -0.390 54.291 54.840 -0.265 0.000 0.820 59 L CB 0.661 42.654 42.059 -0.111 0.000 1.204 59 L HN 0.644 nan 8.230 nan 0.000 0.424 60 Y N 2.176 122.469 120.300 -0.010 0.000 2.313 60 Y HA 0.230 4.780 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 -0.417 57.670 58.100 -0.021 0.000 1.169 60 Y CB 1.606 40.052 38.460 -0.023 0.000 1.192 60 Y HN 0.562 nan 8.280 nan 0.000 0.487 61 T N -2.045 112.571 114.554 0.103 0.000 3.442 61 T HA 0.144 4.494 4.350 0.000 0.000 0.295 61 T C -0.723 174.012 174.700 0.057 0.000 1.007 61 T CA -0.593 61.543 62.100 0.060 0.000 0.962 61 T CB -0.186 68.695 68.868 0.022 0.000 1.187 61 T HN 0.488 nan 8.240 nan 0.000 0.490 62 D N 2.192 122.643 120.400 0.084 0.000 2.192 62 D HA 0.242 4.882 4.640 0.000 0.000 0.246 62 D C 0.611 176.928 176.300 0.029 0.000 1.042 62 D CA -0.624 53.407 54.000 0.051 0.000 0.847 62 D CB 1.906 42.744 40.800 0.062 0.000 1.186 62 D HN 0.443 nan 8.370 nan 0.000 0.461 63 K N 1.206 121.619 120.400 0.022 0.000 2.520 63 K HA 0.121 4.441 4.320 0.000 0.000 0.205 63 K C 0.327 176.946 176.600 0.031 0.000 1.035 63 K CA -0.246 56.055 56.287 0.024 0.000 1.188 63 K CB -0.207 32.310 32.500 0.028 0.000 0.894 63 K HN 0.071 nan 8.250 nan 0.000 0.497 64 T N 2.145 116.703 114.554 0.007 0.000 3.650 64 T HA -0.108 4.242 4.350 0.000 0.000 0.254 64 T C 0.118 174.854 174.700 0.060 0.000 1.130 64 T CA 0.706 62.824 62.100 0.030 0.000 0.984 64 T CB -1.245 67.604 68.868 -0.032 0.000 1.039 64 T HN 0.695 nan 8.240 nan 0.000 0.586 65 Y N -1.410 118.865 120.300 -0.042 0.000 3.049 65 Y HA -0.410 4.140 4.550 0.000 0.000 0.478 65 Y C -0.068 175.794 175.900 -0.062 0.000 1.177 65 Y CA 0.832 58.906 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 0.460 nan 8.280 nan 0.000 0.525 66 A N 1.726 123.963 122.820 -0.971 0.000 2.456 66 A HA 0.750 5.070 4.320 0.000 0.000 0.288 66 A C -0.621 176.588 177.584 -0.624 0.000 1.042 66 A CA -0.337 51.184 52.037 -0.858 0.000 0.738 66 A CB 1.123 19.386 19.000 -1.229 0.000 1.266 66 A HN 0.332 nan 8.150 nan 0.000 0.407 67 M N 1.018 120.297 119.600 -0.535 0.000 2.690 67 M HA 0.880 5.360 4.480 0.000 0.000 0.302 67 M C 0.342 176.177 176.300 -0.776 0.000 1.234 67 M CA -0.190 54.698 55.300 -0.687 0.000 0.853 67 M CB 1.870 33.936 32.600 -0.890 0.000 1.748 67 M HN 1.527 nan 8.290 nan 0.000 0.469 68 G N 0.312 108.625 108.800 -0.812 0.000 2.313 68 G HA2 0.491 4.451 3.960 0.000 0.000 0.296 68 G HA3 0.491 4.451 3.960 0.000 0.000 0.296 68 G C -1.862 173.030 174.900 -0.013 0.000 1.356 68 G CA -0.764 44.091 45.100 -0.408 0.000 0.833 68 G HN 1.041 nan 8.290 nan 0.000 0.552 69 H N -1.589 117.489 119.070 0.014 0.000 2.977 69 H HA 0.801 5.358 4.556 0.000 0.000 0.350 69 H C -1.408 173.914 175.328 -0.011 0.000 1.238 69 H CA -1.067 54.992 56.048 0.019 0.000 1.124 69 H CB 1.582 31.377 29.762 0.056 0.000 1.866 69 H HN 0.594 nan 8.280 nan 0.000 0.550 70 L N 1.437 122.707 121.223 0.078 0.000 2.381 70 L HA 0.514 4.854 4.340 0.000 0.000 0.268 70 L C -0.298 176.592 176.870 0.033 0.000 0.997 70 L CA -0.917 53.934 54.840 0.018 0.000 0.818 70 L CB 2.414 44.484 42.059 0.018 0.000 1.310 70 L HN 0.427 nan 8.230 nan 0.000 0.416 71 I N 2.610 123.206 120.570 0.044 0.000 2.330 71 I HA 0.312 4.482 4.170 0.000 0.000 0.289 71 I C -0.321 175.801 176.117 0.009 0.000 1.001 71 I CA -0.225 61.111 61.300 0.061 0.000 1.193 71 I CB 1.429 39.569 38.000 0.234 0.000 1.345 71 I HN 0.645 nan 8.210 nan 0.000 0.461 72 Q N 6.002 125.810 119.800 0.013 0.000 2.351 72 Q HA 0.585 4.925 4.340 0.000 0.000 0.273 72 Q C -0.626 175.369 176.000 -0.010 0.000 1.077 72 Q CA -1.008 54.783 55.803 -0.019 0.000 0.843 72 Q CB 3.094 31.822 28.738 -0.016 0.000 1.367 72 Q HN 0.480 nan 8.270 nan 0.000 0.449 73 R N 1.348 121.820 120.500 -0.047 0.000 2.437 73 R HA 0.323 4.663 4.340 0.000 0.000 0.310 73 R C -1.147 175.122 176.300 -0.050 0.000 0.955 73 R CA -0.524 55.544 56.100 -0.054 0.000 0.851 73 R CB 0.977 31.231 30.300 -0.077 0.000 1.161 73 R HN 0.478 nan 8.270 nan 0.000 0.446 74 K N 4.167 124.536 120.400 -0.052 0.000 2.292 74 K HA 0.199 4.519 4.320 0.000 0.000 0.270 74 K C -0.573 175.991 176.600 -0.059 0.000 1.062 74 K CA -0.408 55.849 56.287 -0.051 0.000 0.916 74 K CB 1.426 33.896 32.500 -0.051 0.000 1.166 74 K HN 0.375 nan 8.250 nan 0.000 0.458 75 K N 1.750 122.123 120.400 -0.045 0.000 2.412 75 K HA -0.001 4.319 4.320 0.000 0.000 0.281 75 K C 1.203 177.772 176.600 -0.052 0.000 1.027 75 K CA -0.306 55.956 56.287 -0.041 0.000 0.989 75 K CB 0.887 33.389 32.500 0.003 0.000 0.935 75 K HN 0.284 nan 8.250 nan 0.000 0.475 76 V N 1.250 121.101 119.914 -0.104 0.000 2.591 76 V HA -0.120 4.000 4.120 0.000 0.000 0.249 76 V C 0.637 176.744 176.094 0.021 0.000 1.053 76 V CA 0.904 63.135 62.300 -0.115 0.000 1.068 76 V CB -0.781 30.867 31.823 -0.292 0.000 0.689 76 V HN 0.676 nan 8.190 nan 0.000 0.462 77 H N -0.473 118.564 119.070 -0.055 0.000 2.481 77 H HA 0.697 5.253 4.556 0.000 0.000 0.333 77 H C -1.138 174.109 175.328 -0.134 0.000 1.066 77 H CA -0.800 55.172 56.048 -0.127 0.000 1.209 77 H CB 2.118 31.856 29.762 -0.040 0.000 1.445 77 H HN 0.088 nan 8.280 nan 0.000 0.488 78 V N 4.197 123.997 119.914 -0.191 0.000 2.735 78 V HA 0.351 4.471 4.120 0.000 0.000 0.310 78 V C -0.825 175.033 176.094 -0.394 0.000 1.061 78 V CA -0.847 61.373 62.300 -0.133 0.000 0.913 78 V CB 1.528 33.309 31.823 -0.071 0.000 1.005 78 V HN 0.533 nan 8.190 nan 0.000 0.428 79 F N 1.472 121.429 119.950 0.012 0.000 2.546 79 F HA 0.779 5.307 4.527 0.000 0.000 0.320 79 F C 1.192 176.992 175.800 -0.000 0.000 1.076 79 F CA 0.436 58.436 58.000 0.001 0.000 0.928 79 F CB 1.824 40.825 39.000 0.002 0.000 1.189 79 F HN 0.838 nan 8.300 nan 0.000 0.465 80 G N 2.227 111.125 108.800 0.163 0.000 2.702 80 G HA2 -0.398 3.562 3.960 0.000 0.000 0.342 80 G HA3 -0.398 3.562 3.960 0.000 0.000 0.342 80 G C 0.564 175.499 174.900 0.058 0.000 1.258 80 G CA 0.969 46.125 45.100 0.094 0.000 0.990 80 G HN 0.888 nan 8.290 nan 0.000 0.548 81 D N 1.714 122.147 120.400 0.055 0.000 2.427 81 D HA 0.216 4.856 4.640 0.000 0.000 0.224 81 D C 0.616 176.939 176.300 0.039 0.000 1.157 81 D CA 0.306 54.328 54.000 0.036 0.000 0.828 81 D CB -0.306 40.511 40.800 0.027 0.000 0.974 81 D HN 0.696 nan 8.370 nan 0.000 0.498 82 E N 0.025 120.261 120.200 0.059 0.000 2.408 82 E HA 0.169 4.519 4.350 0.000 0.000 0.259 82 E C -0.389 176.231 176.600 0.034 0.000 1.110 82 E CA -0.523 55.911 56.400 0.057 0.000 0.929 82 E CB 0.944 30.703 29.700 0.098 0.000 0.971 82 E HN 0.089 nan 8.360 nan 0.000 0.438 83 L N 1.607 122.844 121.223 0.024 0.000 2.312 83 L HA 0.040 4.380 4.340 0.000 0.000 0.281 83 L C 1.278 178.153 176.870 0.008 0.000 1.070 83 L CA 0.497 55.343 54.840 0.010 0.000 0.805 83 L CB 1.492 43.553 42.059 0.003 0.000 1.174 83 L HN 0.593 nan 8.230 nan 0.000 0.434 84 S N 2.386 118.084 115.700 -0.003 0.000 2.527 84 S HA 0.124 4.594 4.470 0.000 0.000 0.222 84 S C 0.473 175.061 174.600 -0.020 0.000 0.985 84 S CA 0.002 58.196 58.200 -0.009 0.000 0.921 84 S CB 0.127 63.316 63.200 -0.018 0.000 0.772 84 S HN 0.372 nan 8.310 nan 0.000 0.529 85 L N 2.998 124.207 121.223 -0.023 0.000 2.294 85 L HA 0.594 4.934 4.340 0.000 0.000 0.283 85 L C -1.375 175.475 176.870 -0.034 0.000 1.015 85 L CA -0.454 54.366 54.840 -0.033 0.000 0.831 85 L CB 1.422 43.458 42.059 -0.038 0.000 1.217 85 L HN 0.053 nan 8.230 nan 0.000 0.420 86 V N 3.708 123.595 119.914 -0.045 0.000 2.459 86 V HA 0.348 4.468 4.120 0.000 0.000 0.295 86 V C 0.462 176.506 176.094 -0.084 0.000 1.029 86 V CA -0.587 61.678 62.300 -0.059 0.000 0.874 86 V CB 2.009 33.793 31.823 -0.065 0.000 0.985 86 V HN 0.821 nan 8.190 nan 0.000 0.438 87 T N 5.221 119.722 114.554 -0.087 0.000 2.738 87 T HA 0.343 4.693 4.350 0.000 0.000 0.298 87 T C 0.859 175.437 174.700 -0.202 0.000 0.962 87 T CA -0.487 61.547 62.100 -0.109 0.000 0.972 87 T CB 0.492 69.324 68.868 -0.060 0.000 0.928 87 T HN 0.277 nan 8.240 nan 0.000 0.474 88 L N 4.505 125.521 121.223 -0.345 0.000 1.988 88 L HA 0.368 4.708 4.340 0.000 0.000 0.207 88 L C 0.384 176.666 176.870 -0.979 0.000 1.071 88 L CA 1.533 55.902 54.840 -0.784 0.000 0.744 88 L CB -0.794 40.607 42.059 -1.096 0.000 0.893 88 L HN 0.729 nan 8.230 nan 0.000 0.433 89 F N -1.217 118.723 119.950 -0.016 0.000 2.578 89 F HA 0.594 5.121 4.527 0.000 0.000 0.311 89 F C 0.205 175.962 175.800 -0.072 0.000 1.094 89 F CA -1.062 56.916 58.000 -0.037 0.000 0.923 89 F CB 1.464 40.437 39.000 -0.044 0.000 1.230 89 F HN -0.103 nan 8.300 nan 0.000 0.450 90 R N 1.312 121.852 120.500 0.067 0.000 2.740 90 R HA 0.917 5.257 4.340 0.000 0.000 0.273 90 R C -1.695 174.543 176.300 -0.104 0.000 0.998 90 R CA -0.698 55.367 56.100 -0.059 0.000 0.900 90 R CB 1.814 32.081 30.300 -0.054 0.000 1.223 90 R HN 0.958 nan 8.270 nan 0.000 0.466 91 c N 0.982 119.444 118.600 -0.230 0.000 3.080 91 c HA 0.864 5.434 4.570 0.000 0.000 0.307 91 c C -0.576 173.394 174.090 -0.200 0.000 1.311 91 c CA -0.928 55.287 56.329 -0.189 0.000 1.533 91 c CB 0.752 43.156 42.510 -0.178 0.000 1.970 91 c HN 0.882 nan 8.230 nan 0.000 0.467 92 I N 1.312 121.794 120.570 -0.145 0.000 2.686 92 I HA 0.489 4.659 4.170 0.000 0.000 0.295 92 I C -1.111 174.923 176.117 -0.138 0.000 1.114 92 I CA -0.371 60.822 61.300 -0.178 0.000 1.038 92 I CB 2.088 39.994 38.000 -0.157 0.000 1.238 92 I HN 0.611 nan 8.210 nan 0.000 0.420 93 Q N 4.067 123.753 119.800 -0.190 0.000 2.304 93 Q HA 0.423 4.763 4.340 0.000 0.000 0.270 93 Q C -1.156 174.750 176.000 -0.156 0.000 1.035 93 Q CA -0.752 54.978 55.803 -0.121 0.000 0.781 93 Q CB 2.747 31.445 28.738 -0.066 0.000 1.261 93 Q HN 0.500 nan 8.270 nan 0.000 0.444 94 N N 2.340 120.985 118.700 -0.091 0.000 2.518 94 N HA 0.271 5.011 4.740 0.000 0.000 0.266 94 N C -0.286 175.192 175.510 -0.054 0.000 1.196 94 N CA 0.190 53.194 53.050 -0.076 0.000 0.947 94 N CB 0.685 39.170 38.487 -0.004 0.000 1.098 94 N HN 0.386 nan 8.380 nan 0.000 0.450 95 M N 2.031 121.601 119.600 -0.049 0.000 2.436 95 M HA 0.493 4.973 4.480 0.000 0.000 0.331 95 M C -2.163 174.150 176.300 0.022 0.000 1.135 95 M CA -2.265 53.026 55.300 -0.015 0.000 0.987 95 M CB 0.814 33.393 32.600 -0.034 0.000 1.687 95 M HN 0.191 nan 8.290 nan 0.000 0.445 96 P HA 0.345 nan 4.420 nan 0.000 0.278 96 P C 0.220 177.539 177.300 0.031 0.000 1.266 96 P CA -0.347 62.771 63.100 0.030 0.000 0.807 96 P CB 1.149 32.865 31.700 0.026 0.000 1.094 97 E N -0.464 119.753 120.200 0.029 0.000 2.170 97 E HA -0.104 4.247 4.350 0.000 0.000 0.191 97 E C 1.395 178.008 176.600 0.022 0.000 0.981 97 E CA 1.410 57.825 56.400 0.027 0.000 0.830 97 E CB -0.241 29.473 29.700 0.022 0.000 0.775 97 E HN 0.625 nan 8.360 nan 0.000 0.470 98 T N -1.180 113.386 114.554 0.020 0.000 2.673 98 T HA -0.008 4.342 4.350 0.000 0.000 0.248 98 T C 0.953 175.664 174.700 0.019 0.000 1.080 98 T CA 0.507 62.618 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 0.045 nan 8.240 nan 0.000 0.404 99 L N 2.763 123.999 121.223 0.021 0.000 2.506 99 L HA 0.422 4.762 4.340 0.000 0.000 0.247 99 L C -2.709 174.178 176.870 0.027 0.000 1.141 99 L CA -2.189 52.664 54.840 0.022 0.000 0.973 99 L CB 1.136 43.207 42.059 0.020 0.000 1.319 99 L HN 0.154 nan 8.230 nan 0.000 0.455 100 P HA -0.018 nan 4.420 nan 0.000 0.257 100 P C -0.631 176.698 177.300 0.048 0.000 1.189 100 P CA 0.490 63.614 63.100 0.040 0.000 0.780 100 P CB 0.220 31.945 31.700 0.041 0.000 0.772 101 N N 3.174 121.907 118.700 0.054 0.000 2.824 101 N HA 0.149 4.889 4.740 0.000 0.000 0.224 101 N C -1.304 174.248 175.510 0.071 0.000 1.418 101 N CA -0.315 52.769 53.050 0.057 0.000 0.743 101 N CB 0.519 39.031 38.487 0.041 0.000 1.395 101 N HN 0.280 nan 8.380 nan 0.000 0.548 102 N N 0.782 119.546 118.700 0.107 0.000 2.352 102 N HA 0.303 5.043 4.740 0.000 0.000 0.291 102 N C -0.645 174.978 175.510 0.187 0.000 1.040 102 N CA -0.297 52.830 53.050 0.127 0.000 0.864 102 N CB 2.116 40.672 38.487 0.115 0.000 1.440 102 N HN 0.298 nan 8.380 nan 0.000 0.483 103 S N -0.041 115.747 115.700 0.147 0.000 2.509 103 S HA 0.598 5.068 4.470 0.000 0.000 0.297 103 S C -0.235 174.487 174.600 0.203 0.000 1.118 103 S CA -0.746 57.540 58.200 0.144 0.000 1.074 103 S CB 1.524 64.773 63.200 0.082 0.000 1.038 103 S HN 0.583 nan 8.310 nan 0.000 0.498 104 c N 4.208 122.975 118.600 0.279 0.000 2.396 104 c HA 0.731 5.301 4.570 0.000 0.000 0.321 104 c C -1.035 173.247 174.090 0.320 0.000 1.233 104 c CA -0.702 55.792 56.329 0.276 0.000 1.440 104 c CB -0.175 42.480 42.510 0.241 0.000 2.110 104 c HN 0.986 nan 8.230 nan 0.000 0.473 105 Y N 4.472 124.852 120.300 0.134 0.000 2.409 105 Y HA 0.694 5.244 4.550 0.000 0.000 0.339 105 Y C -0.074 175.891 175.900 0.109 0.000 1.033 105 Y CA 0.140 58.320 58.100 0.133 0.000 1.094 105 Y CB 1.571 40.109 38.460 0.130 0.000 1.210 105 Y HN 0.781 nan 8.280 nan 0.000 0.456 106 S N 3.689 119.124 115.700 -0.441 0.000 2.537 106 S HA 0.914 5.385 4.470 0.000 0.000 0.270 106 S C -1.722 172.549 174.600 -0.547 0.000 1.142 106 S CA -0.015 58.007 58.200 -0.296 0.000 0.870 106 S CB 1.165 64.281 63.200 -0.140 0.000 1.112 106 S HN 1.248 nan 8.310 nan 0.000 0.466 107 A N 1.749 124.306 122.820 -0.438 0.000 2.612 107 A HA 0.986 5.306 4.320 0.000 0.000 0.293 107 A C -0.151 176.907 177.584 -0.876 0.000 1.075 107 A CA -0.143 51.513 52.037 -0.634 0.000 0.680 107 A CB 1.051 19.817 19.000 -0.389 0.000 1.279 107 A HN 1.679 nan 8.150 nan 0.000 0.411 108 G N -0.697 107.370 108.800 -1.222 0.000 2.548 108 G HA2 0.582 4.542 3.960 0.000 0.000 0.301 108 G HA3 0.582 4.542 3.960 0.000 0.000 0.301 108 G C -1.647 173.142 174.900 -0.186 0.000 1.349 108 G CA -0.527 44.038 45.100 -0.891 0.000 0.792 108 G HN 0.823 nan 8.290 nan 0.000 0.481 109 I N 0.429 121.156 120.570 0.263 0.000 2.493 109 I HA 0.731 4.901 4.170 0.000 0.000 0.298 109 I C 0.304 176.706 176.117 0.475 0.000 0.998 109 I CA -0.799 60.741 61.300 0.400 0.000 1.137 109 I CB 2.035 40.252 38.000 0.362 0.000 1.310 109 I HN 0.812 nan 8.210 nan 0.000 0.445 110 A N 4.726 127.796 122.820 0.416 0.000 2.594 110 A HA 0.581 4.902 4.320 0.000 0.000 0.295 110 A C -1.196 176.502 177.584 0.190 0.000 1.071 110 A CA -0.770 51.437 52.037 0.284 0.000 0.685 110 A CB 1.777 20.887 19.000 0.184 0.000 1.285 110 A HN 0.690 nan 8.150 nan 0.000 0.405 111 K N 1.568 121.967 120.400 -0.002 0.000 2.201 111 K HA 0.709 5.029 4.320 0.000 0.000 0.278 111 K C -1.271 175.279 176.600 -0.084 0.000 1.027 111 K CA -0.210 55.911 56.287 -0.277 0.000 0.909 111 K CB 0.393 32.589 32.500 -0.507 0.000 1.062 111 K HN 0.606 nan 8.250 nan 0.000 0.465 112 L N 2.934 124.160 121.223 0.004 0.000 2.333 112 L HA 0.507 4.848 4.340 0.000 0.000 0.263 112 L C -0.377 176.487 176.870 -0.010 0.000 1.014 112 L CA -1.030 53.787 54.840 -0.039 0.000 0.820 112 L CB 2.217 44.154 42.059 -0.203 0.000 1.352 112 L HN 0.702 nan 8.230 nan 0.000 0.421 113 E N 0.222 120.380 120.200 -0.070 0.000 2.263 113 E HA 0.317 4.667 4.350 0.000 0.000 0.264 113 E C -1.165 175.375 176.600 -0.101 0.000 0.923 113 E CA -0.961 55.399 56.400 -0.067 0.000 0.802 113 E CB 2.024 31.657 29.700 -0.111 0.000 1.228 113 E HN 0.449 nan 8.360 nan 0.000 0.417 114 E N 0.146 120.302 120.200 -0.073 0.000 2.558 114 E HA -0.011 4.339 4.350 0.000 0.000 0.255 114 E C 0.628 177.147 176.600 -0.134 0.000 0.968 114 E CA 1.249 57.604 56.400 -0.074 0.000 0.939 114 E CB 0.264 29.938 29.700 -0.043 0.000 0.921 114 E HN 0.849 nan 8.360 nan 0.000 0.477 115 G N 3.792 112.522 108.800 -0.118 0.000 2.234 115 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 115 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 115 G C 0.047 174.866 174.900 -0.134 0.000 0.997 115 G CA -0.032 44.993 45.100 -0.124 0.000 0.623 115 G HN 0.567 nan 8.290 nan 0.000 0.514 116 D N 1.601 121.908 120.400 -0.154 0.000 2.382 116 D HA 0.524 5.164 4.640 0.000 0.000 0.240 116 D C 0.629 176.844 176.300 -0.143 0.000 1.146 116 D CA 0.518 54.430 54.000 -0.146 0.000 0.897 116 D CB 0.689 41.392 40.800 -0.161 0.000 1.197 116 D HN 0.582 nan 8.370 nan 0.000 0.432 117 E N 0.355 120.486 120.200 -0.114 0.000 2.288 117 E HA 0.535 4.885 4.350 0.000 0.000 0.268 117 E C -0.668 175.890 176.600 -0.069 0.000 0.885 117 E CA -0.748 55.594 56.400 -0.097 0.000 0.767 117 E CB 2.067 31.727 29.700 -0.066 0.000 1.220 117 E HN 0.195 nan 8.360 nan 0.000 0.427 118 L N 2.227 123.423 121.223 -0.045 0.000 2.346 118 L HA 0.477 4.817 4.340 0.000 0.000 0.274 118 L C -0.406 176.597 176.870 0.223 0.000 1.007 118 L CA -0.649 54.226 54.840 0.059 0.000 0.818 118 L CB 1.655 43.713 42.059 -0.001 0.000 1.284 118 L HN 0.561 nan 8.230 nan 0.000 0.424 119 Q N 2.494 122.448 119.800 0.256 0.000 2.462 119 Q HA 0.563 4.903 4.340 0.000 0.000 0.285 119 Q C -1.892 174.070 176.000 -0.063 0.000 1.035 119 Q CA -0.965 54.969 55.803 0.217 0.000 0.799 119 Q CB 2.775 31.626 28.738 0.190 0.000 1.452 119 Q HN 0.389 nan 8.270 nan 0.000 0.404 120 L N 1.833 122.907 121.223 -0.247 0.000 2.298 120 L HA 0.855 5.195 4.340 0.000 0.000 0.284 120 L C -1.426 175.394 176.870 -0.084 0.000 1.013 120 L CA -0.113 54.506 54.840 -0.369 0.000 0.824 120 L CB 0.729 42.399 42.059 -0.647 0.000 1.221 120 L HN 0.933 nan 8.230 nan 0.000 0.418 121 A N 6.173 128.925 122.820 -0.114 0.000 2.374 121 A HA 0.818 5.138 4.320 0.000 0.000 0.317 121 A C -0.821 176.685 177.584 -0.130 0.000 1.094 121 A CA -0.562 51.287 52.037 -0.314 0.000 0.765 121 A CB 1.188 20.001 19.000 -0.312 0.000 1.268 121 A HN 0.659 nan 8.150 nan 0.000 0.438 122 I N 2.417 122.864 120.570 -0.205 0.000 2.382 122 I HA 0.301 4.472 4.170 0.000 0.000 0.285 122 I C -2.236 173.804 176.117 -0.129 0.000 1.007 122 I CA -2.028 59.232 61.300 -0.067 0.000 1.142 122 I CB 2.450 40.429 38.000 -0.035 0.000 1.289 122 I HN 0.356 nan 8.210 nan 0.000 0.453 123 P HA 0.127 nan 4.420 nan 0.000 0.232 123 P C -0.462 176.606 177.300 -0.386 0.000 1.738 123 P CA 0.199 62.995 63.100 -0.506 0.000 0.948 123 P CB -0.193 31.302 31.700 -0.342 0.000 1.943 124 R N 0.690 121.015 120.500 -0.292 0.000 2.535 124 R HA 0.141 4.481 4.340 0.000 0.000 0.274 124 R C 0.854 177.073 176.300 -0.136 0.000 1.090 124 R CA -0.535 55.453 56.100 -0.188 0.000 0.930 124 R CB 1.496 31.719 30.300 -0.128 0.000 1.223 124 R HN 0.035 nan 8.270 nan 0.000 0.441 125 E N 1.442 121.581 120.200 -0.103 0.000 2.035 125 E HA -0.223 4.127 4.350 0.000 0.000 0.204 125 E C -0.207 176.374 176.600 -0.031 0.000 1.025 125 E CA 1.740 58.107 56.400 -0.054 0.000 0.835 125 E CB 0.086 29.764 29.700 -0.037 0.000 0.764 125 E HN 0.423 nan 8.360 nan 0.000 0.457 126 N N -0.463 118.220 118.700 -0.028 0.000 2.886 126 N HA 0.269 5.009 4.740 0.000 0.000 0.285 126 N C -1.396 174.103 175.510 -0.018 0.000 1.706 126 N CA -0.187 52.852 53.050 -0.018 0.000 0.904 126 N CB 1.602 40.082 38.487 -0.011 0.000 1.224 126 N HN 0.122 nan 8.380 nan 0.000 0.488 127 A N 1.135 123.941 122.820 -0.022 0.000 2.580 127 A HA -0.034 4.286 4.320 0.000 0.000 0.244 127 A C 0.291 177.877 177.584 0.004 0.000 1.045 127 A CA 0.329 52.367 52.037 0.002 0.000 0.761 127 A CB 0.184 19.194 19.000 0.017 0.000 0.962 127 A HN 0.344 nan 8.150 nan 0.000 0.512 128 Q N 1.511 121.325 119.800 0.025 0.000 2.344 128 Q HA 0.464 4.804 4.340 0.000 0.000 0.253 128 Q C -0.877 175.132 176.000 0.014 0.000 1.050 128 Q CA 0.301 56.112 55.803 0.013 0.000 0.912 128 Q CB 0.688 29.438 28.738 0.020 0.000 1.258 128 Q HN 0.603 nan 8.270 nan 0.000 0.443 129 I N 0.345 120.888 120.570 -0.046 0.000 2.892 129 I HA 0.264 4.434 4.170 0.000 0.000 0.306 129 I C -0.137 175.911 176.117 -0.114 0.000 1.078 129 I CA -0.488 60.737 61.300 -0.123 0.000 1.032 129 I CB 2.293 40.177 38.000 -0.193 0.000 1.229 129 I HN 0.338 nan 8.210 nan 0.000 0.435 130 S N 3.613 119.230 115.700 -0.138 0.000 2.525 130 S HA 0.454 4.924 4.470 0.000 0.000 0.278 130 S C -0.032 174.510 174.600 -0.097 0.000 1.234 130 S CA -0.310 57.838 58.200 -0.087 0.000 1.058 130 S CB 0.471 63.635 63.200 -0.060 0.000 0.983 130 S HN 0.436 nan 8.310 nan 0.000 0.495 131 L N 4.031 125.215 121.223 -0.065 0.000 2.791 131 L HA 0.446 4.786 4.340 0.000 0.000 0.239 131 L C -0.182 176.688 176.870 0.001 0.000 1.203 131 L CA 0.132 54.937 54.840 -0.060 0.000 1.002 131 L CB -0.231 41.786 42.059 -0.070 0.000 1.295 131 L HN 0.565 nan 8.230 nan 0.000 0.504 132 D N -0.566 119.848 120.400 0.023 0.000 2.350 132 D HA 0.202 4.842 4.640 0.000 0.000 0.249 132 D C 1.422 177.796 176.300 0.123 0.000 1.119 132 D CA 0.339 54.377 54.000 0.063 0.000 0.886 132 D CB 1.728 42.563 40.800 0.058 0.000 1.195 132 D HN 0.173 nan 8.370 nan 0.000 0.437 133 G N 1.828 110.712 108.800 0.140 0.000 2.470 133 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 133 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 133 G C 0.942 175.993 174.900 0.252 0.000 1.121 133 G CA 0.544 45.766 45.100 0.203 0.000 0.766 133 G HN 0.552 nan 8.290 nan 0.000 0.553 134 D N 0.409 120.930 120.400 0.202 0.000 2.354 134 D HA -0.051 4.590 4.640 0.000 0.000 0.209 134 D C 2.216 178.728 176.300 0.354 0.000 1.015 134 D CA 1.003 55.132 54.000 0.215 0.000 0.867 134 D CB -0.252 40.621 40.800 0.122 0.000 0.933 134 D HN 0.443 nan 8.370 nan 0.000 0.520 135 V N -2.033 118.064 119.914 0.304 0.000 3.455 135 V HA 0.275 4.396 4.120 0.000 0.000 0.250 135 V C 0.841 176.988 176.094 0.088 0.000 1.230 135 V CA 0.802 63.237 62.300 0.226 0.000 1.105 135 V CB -0.066 31.812 31.823 0.093 0.000 0.850 135 V HN 0.263 nan 8.190 nan 0.000 0.461 136 T N 0.967 115.600 114.554 0.131 0.000 2.847 136 T HA 0.759 5.109 4.350 0.000 0.000 0.291 136 T C -0.974 173.912 174.700 0.310 0.000 0.998 136 T CA -0.478 61.605 62.100 -0.030 0.000 0.967 136 T CB 1.218 70.017 68.868 -0.115 0.000 0.954 136 T HN 0.699 nan 8.240 nan 0.000 0.441 137 F N 1.681 121.825 119.950 0.324 0.000 2.685 137 F HA 0.934 5.461 4.527 0.000 0.000 0.315 137 F C -1.916 173.944 175.800 0.099 0.000 1.126 137 F CA -2.076 56.091 58.000 0.279 0.000 0.950 137 F CB 1.404 40.546 39.000 0.236 0.000 1.360 137 F HN 0.535 nan 8.300 nan 0.000 0.469 138 F N 0.673 120.446 119.950 -0.295 0.000 2.588 138 F HA 0.843 5.370 4.527 0.000 0.000 0.314 138 F C -0.692 174.726 175.800 -0.637 0.000 1.134 138 F CA -1.154 56.493 58.000 -0.587 0.000 0.961 138 F CB 1.856 40.180 39.000 -1.127 0.000 1.239 138 F HN 0.978 nan 8.300 nan 0.000 0.448 139 G N 2.309 110.397 108.800 -1.187 0.000 2.684 139 G HA2 0.856 4.817 3.960 0.000 0.000 0.290 139 G HA3 0.856 4.817 3.960 0.000 0.000 0.290 139 G C -2.364 171.785 174.900 -1.252 0.000 1.425 139 G CA -0.456 43.856 45.100 -1.313 0.000 0.822 139 G HN 1.194 nan 8.290 nan 0.000 0.482 140 A N -0.264 122.192 122.820 -0.606 0.000 2.488 140 A HA 0.793 5.113 4.320 0.000 0.000 0.298 140 A C -1.533 176.124 177.584 0.122 0.000 1.044 140 A CA -0.516 51.386 52.037 -0.224 0.000 0.693 140 A CB 1.779 20.591 19.000 -0.313 0.000 1.272 140 A HN 1.483 nan 8.150 nan 0.000 0.402 141 L N 1.661 123.097 121.223 0.356 0.000 2.385 141 L HA 0.632 4.973 4.340 0.000 0.000 0.273 141 L C -0.319 176.754 176.870 0.339 0.000 0.990 141 L CA -0.644 54.418 54.840 0.370 0.000 0.821 141 L CB 1.687 44.002 42.059 0.426 0.000 1.279 141 L HN 0.800 nan 8.230 nan 0.000 0.412 142 K N 5.181 125.686 120.400 0.175 0.000 2.297 142 K HA 0.448 4.768 4.320 0.000 0.000 0.286 142 K C -0.986 175.533 176.600 -0.135 0.000 1.053 142 K CA -0.474 55.672 56.287 -0.235 0.000 0.940 142 K CB 0.726 33.025 32.500 -0.335 0.000 1.019 142 K HN 0.635 nan 8.250 nan 0.000 0.475 143 L N 5.201 126.329 121.223 -0.159 0.000 2.418 143 L HA 0.268 4.608 4.340 0.000 0.000 0.265 143 L C 0.521 177.346 176.870 -0.074 0.000 1.143 143 L CA -0.757 54.051 54.840 -0.054 0.000 0.809 143 L CB 0.598 42.665 42.059 0.012 0.000 1.124 143 L HN 0.586 nan 8.230 nan 0.000 0.456 144 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 54.817 54.840 -0.038 0.000 0.813 144 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502