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_C 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 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.154 113.403 114.554 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 61.508 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 0.216 nan 8.240 nan 0.000 0.508 3 Q N 1.503 121.318 119.800 0.026 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 0.075 0.000 0.999 3 Q CA -0.866 54.958 55.803 0.036 0.000 0.874 3 Q CB 0.846 29.606 28.738 0.036 0.000 1.215 3 Q HN 0.548 nan 8.270 nan 0.000 0.470 4 D N 1.944 122.388 120.400 0.074 0.000 2.382 4 D HA 0.232 4.872 4.640 0.000 0.000 0.240 4 D C -0.150 176.238 176.300 0.147 0.000 1.146 4 D CA 0.079 54.144 54.000 0.108 0.000 0.897 4 D CB 0.689 41.549 40.800 0.101 0.000 1.197 4 D HN 0.626 nan 8.370 nan 0.000 0.432 5 C N 0.088 119.476 119.300 0.146 0.000 3.302 5 C HA 0.752 5.213 4.460 0.000 0.000 0.347 5 C C -1.199 173.732 174.990 -0.099 0.000 1.218 5 C CA -1.187 57.898 59.018 0.111 0.000 1.234 5 C CB -0.006 27.880 27.740 0.243 0.000 1.551 5 C HN 0.655 nan 8.230 nan 0.000 0.501 6 L N 1.393 122.447 121.223 -0.282 0.000 2.464 6 L HA 0.699 5.039 4.340 0.000 0.000 0.266 6 L C -0.857 175.637 176.870 -0.627 0.000 0.965 6 L CA -0.005 54.521 54.840 -0.523 0.000 0.833 6 L CB 1.854 43.707 42.059 -0.343 0.000 1.296 6 L HN 0.985 nan 8.230 nan 0.000 0.405 7 Q N 3.418 122.721 119.800 -0.829 0.000 2.353 7 Q HA 0.592 4.932 4.340 0.000 0.000 0.268 7 Q C -1.823 173.968 176.000 -0.350 0.000 1.045 7 Q CA -0.789 54.707 55.803 -0.510 0.000 0.811 7 Q CB 2.099 30.650 28.738 -0.311 0.000 1.305 7 Q HN 0.552 nan 8.270 nan 0.000 0.447 8 L N 3.677 124.707 121.223 -0.322 0.000 2.333 8 L HA 0.620 4.960 4.340 0.000 0.000 0.269 8 L C -0.722 176.152 176.870 0.007 0.000 1.010 8 L CA -0.514 54.186 54.840 -0.234 0.000 0.818 8 L CB 1.899 43.599 42.059 -0.597 0.000 1.306 8 L HN 0.698 nan 8.230 nan 0.000 0.430 9 I N 0.982 121.724 120.570 0.287 0.000 2.647 9 I HA 0.568 4.739 4.170 0.000 0.000 0.295 9 I C -0.130 176.349 176.117 0.603 0.000 1.078 9 I CA -0.915 60.658 61.300 0.454 0.000 1.048 9 I CB 2.140 40.306 38.000 0.278 0.000 1.239 9 I HN 0.719 nan 8.210 nan 0.000 0.421 10 A N 3.402 126.532 122.820 0.517 0.000 2.540 10 A HA 0.070 4.390 4.320 0.000 0.000 0.239 10 A C -0.352 177.299 177.584 0.112 0.000 1.061 10 A CA 0.287 52.425 52.037 0.168 0.000 0.758 10 A CB -0.064 18.949 19.000 0.021 0.000 0.991 10 A HN 0.657 nan 8.150 nan 0.000 0.502 11 D N 1.803 122.220 120.400 0.028 0.000 2.467 11 D HA 0.264 4.904 4.640 0.000 0.000 0.220 11 D C 1.282 177.576 176.300 -0.011 0.000 1.103 11 D CA 0.347 54.366 54.000 0.032 0.000 0.886 11 D CB 0.463 41.286 40.800 0.038 0.000 1.025 11 D HN 0.416 nan 8.370 nan 0.000 0.514 12 S N 2.531 118.233 115.700 0.003 0.000 2.537 12 S HA -0.116 4.355 4.470 0.000 0.000 0.240 12 S C 0.996 175.590 174.600 -0.009 0.000 0.981 12 S CA 0.543 58.737 58.200 -0.010 0.000 0.948 12 S CB -0.172 63.030 63.200 0.004 0.000 0.759 12 S HN 0.569 nan 8.310 nan 0.000 0.531 13 E N 1.541 121.740 120.200 -0.001 0.000 2.465 13 E HA 0.088 4.438 4.350 0.000 0.000 0.191 13 E C 0.201 176.797 176.600 -0.007 0.000 1.053 13 E CA 0.353 56.752 56.400 -0.001 0.000 0.869 13 E CB 0.456 30.161 29.700 0.009 0.000 0.977 13 E HN 0.780 nan 8.360 nan 0.000 0.483 14 T N -1.452 113.091 114.554 -0.018 0.000 2.909 14 T HA 0.460 4.811 4.350 0.000 0.000 0.299 14 T C -2.967 171.710 174.700 -0.038 0.000 1.073 14 T CA -2.402 59.684 62.100 -0.023 0.000 0.999 14 T CB 2.162 71.017 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 0.338 177.608 177.300 -0.050 0.000 1.215 15 P CA -0.230 62.848 63.100 -0.036 0.000 0.780 15 P CB 0.183 31.870 31.700 -0.023 0.000 0.898 16 T N -0.177 114.343 114.554 -0.057 0.000 2.930 16 T HA 0.267 4.617 4.350 0.000 0.000 0.306 16 T C 0.388 175.076 174.700 -0.019 0.000 1.045 16 T CA -0.458 61.602 62.100 -0.066 0.000 1.134 16 T CB -0.194 68.631 68.868 -0.071 0.000 0.961 16 T HN 0.148 nan 8.240 nan 0.000 0.545 17 I N 2.462 123.039 120.570 0.011 0.000 2.396 17 I HA 0.199 4.369 4.170 0.000 0.000 0.289 17 I C 0.454 176.660 176.117 0.147 0.000 1.056 17 I CA -0.506 60.832 61.300 0.063 0.000 1.365 17 I CB 1.009 39.041 38.000 0.054 0.000 1.407 17 I HN 0.583 nan 8.210 nan 0.000 0.509 18 Q N 6.634 126.497 119.800 0.104 0.000 2.257 18 Q HA 0.480 4.820 4.340 0.000 0.000 0.255 18 Q C -0.795 175.295 176.000 0.151 0.000 0.920 18 Q CA -0.338 55.540 55.803 0.126 0.000 0.927 18 Q CB 1.419 30.196 28.738 0.065 0.000 1.229 18 Q HN 0.459 nan 8.270 nan 0.000 0.433 19 K N 1.400 121.941 120.400 0.235 0.000 2.606 19 K HA 0.448 4.768 4.320 0.000 0.000 0.259 19 K C -0.536 176.228 176.600 0.273 0.000 1.001 19 K CA 0.051 56.464 56.287 0.211 0.000 0.881 19 K CB 0.769 33.364 32.500 0.158 0.000 1.288 19 K HN 0.695 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 -0.323 3.637 3.960 0.000 0.000 0.295 20 G HA3 -0.323 3.637 3.960 0.000 0.000 0.295 20 G C 0.298 175.352 174.900 0.257 0.000 0.979 20 G CA 1.473 46.690 45.100 0.195 0.000 1.193 20 G HN 2.040 nan 8.290 nan 0.000 0.508 21 S N -3.541 112.240 115.700 0.134 0.000 3.380 21 S HA -0.286 4.185 4.470 0.000 0.000 0.300 21 S C 0.278 174.807 174.600 -0.119 0.000 1.255 21 S CA 1.882 60.085 58.200 0.006 0.000 0.963 21 S CB -2.232 60.936 63.200 -0.054 0.000 1.106 21 S HN 1.835 nan 8.310 nan 0.000 0.629 22 Y N 0.557 120.857 120.300 0.000 0.000 2.524 22 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 22 Y C 0.749 176.564 175.900 -0.141 0.000 1.012 22 Y CA -0.572 57.455 58.100 -0.121 0.000 1.068 22 Y CB 2.241 40.594 38.460 -0.178 0.000 1.249 22 Y HN 0.208 nan 8.280 nan 0.000 0.468 23 T N 3.461 117.928 114.554 -0.145 0.000 2.797 23 T HA 0.545 4.895 4.350 0.000 0.000 0.279 23 T C -1.272 173.219 174.700 -0.348 0.000 0.991 23 T CA -0.552 61.476 62.100 -0.120 0.000 0.979 23 T CB 0.181 68.993 68.868 -0.092 0.000 0.943 23 T HN 0.222 nan 8.240 nan 0.000 0.444 24 F N 1.660 121.580 119.950 -0.049 0.000 2.482 24 F HA 0.481 5.008 4.527 0.000 0.000 0.331 24 F C 0.256 175.900 175.800 -0.261 0.000 1.115 24 F CA -1.115 56.815 58.000 -0.117 0.000 0.955 24 F CB 1.286 40.238 39.000 -0.081 0.000 1.136 24 F HN 0.198 nan 8.300 nan 0.000 0.452 25 V N 4.693 124.418 119.914 -0.315 0.000 2.637 25 V HA 0.139 4.259 4.120 0.000 0.000 0.296 25 V C -2.136 173.451 176.094 -0.844 0.000 1.046 25 V CA -1.422 60.463 62.300 -0.691 0.000 1.066 25 V CB 0.593 31.689 31.823 -1.212 0.000 0.968 25 V HN 0.485 nan 8.190 nan 0.000 0.483 26 P HA 0.181 nan 4.420 nan 0.000 0.280 26 P C -0.947 176.151 177.300 -0.336 0.000 1.300 26 P CA -0.143 62.755 63.100 -0.336 0.000 0.785 26 P CB 0.222 31.817 31.700 -0.175 0.000 0.874 27 W N 4.130 125.456 121.300 0.043 0.000 2.375 27 W HA 0.559 5.219 4.660 0.000 0.000 0.336 27 W C -0.159 176.384 176.519 0.040 0.000 1.160 27 W CA -0.777 56.600 57.345 0.054 0.000 1.266 27 W CB 0.842 30.350 29.460 0.080 0.000 1.195 27 W HN 0.170 nan 8.180 nan 0.000 0.599 28 L N 3.013 124.463 121.223 0.379 0.000 2.401 28 L HA 0.493 4.833 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 -1.069 53.896 54.840 0.209 0.000 0.818 28 L CB 1.516 43.673 42.059 0.163 0.000 1.321 28 L HN 0.339 nan 8.230 nan 0.000 0.413 29 L N 2.728 124.010 121.223 0.098 0.000 2.462 29 L HA 0.252 4.593 4.340 0.000 0.000 0.272 29 L C 1.024 177.933 176.870 0.065 0.000 1.166 29 L CA 1.126 55.991 54.840 0.043 0.000 0.880 29 L CB 1.123 43.195 42.059 0.021 0.000 1.142 29 L HN 0.858 nan 8.230 nan 0.000 0.473 30 S N 4.890 120.614 115.700 0.040 0.000 2.398 30 S HA 0.279 4.749 4.470 0.000 0.000 0.220 30 S C -0.012 174.718 174.600 0.216 0.000 1.046 30 S CA 0.534 58.808 58.200 0.123 0.000 0.953 30 S CB -0.046 63.234 63.200 0.133 0.000 0.856 30 S HN 0.702 nan 8.310 nan 0.000 0.506 31 F N -0.029 119.928 119.950 0.011 0.000 2.725 31 F HA 0.661 5.188 4.527 0.000 0.000 0.309 31 F C -1.361 174.439 175.800 -0.000 0.000 1.132 31 F CA -1.169 56.836 58.000 0.008 0.000 0.957 31 F CB 1.000 40.006 39.000 0.010 0.000 1.286 31 F HN -0.038 nan 8.300 nan 0.000 0.440 32 K N 3.178 123.641 120.400 0.106 0.000 2.397 32 K HA 0.637 4.957 4.320 0.000 0.000 0.253 32 K C -1.693 175.029 176.600 0.202 0.000 0.932 32 K CA -0.872 55.410 56.287 -0.007 0.000 0.795 32 K CB 2.127 34.614 32.500 -0.023 0.000 1.159 32 K HN 1.016 nan 8.250 nan 0.000 0.424 33 R N 3.003 123.619 120.500 0.193 0.000 2.502 33 R HA 0.462 4.802 4.340 0.000 0.000 0.300 33 R C -0.504 175.869 176.300 0.121 0.000 0.984 33 R CA 0.344 56.569 56.100 0.208 0.000 0.882 33 R CB 1.395 31.889 30.300 0.323 0.000 1.180 33 R HN 0.933 nan 8.270 nan 0.000 0.444 34 G N 1.560 110.411 108.800 0.085 0.000 2.587 34 G HA2 -0.290 3.670 3.960 0.000 0.000 0.212 34 G HA3 -0.290 3.670 3.960 0.000 0.000 0.212 34 G C 0.133 175.063 174.900 0.049 0.000 1.327 34 G CA -0.004 45.134 45.100 0.064 0.000 0.898 34 G HN 0.794 nan 8.290 nan 0.000 0.551 35 S N -1.577 114.151 115.700 0.047 0.000 2.589 35 S HA 0.556 5.026 4.470 0.000 0.000 0.235 35 S C 2.316 176.942 174.600 0.045 0.000 1.051 35 S CA 1.254 59.476 58.200 0.037 0.000 0.978 35 S CB 0.566 63.785 63.200 0.031 0.000 0.929 35 S HN 2.191 nan 8.310 nan 0.000 0.523 36 A N 1.543 124.409 122.820 0.076 0.000 2.024 36 A HA 0.325 4.645 4.320 0.000 0.000 0.220 36 A C 0.774 178.413 177.584 0.091 0.000 1.164 36 A CA 0.799 52.911 52.037 0.126 0.000 0.643 36 A CB -0.466 18.666 19.000 0.219 0.000 0.806 36 A HN 0.581 nan 8.150 nan 0.000 0.451 37 L N -1.016 120.230 121.223 0.037 0.000 2.381 37 L HA 0.595 4.935 4.340 0.000 0.000 0.268 37 L C -0.538 176.288 176.870 -0.074 0.000 0.997 37 L CA -0.516 54.293 54.840 -0.052 0.000 0.818 37 L CB 2.199 44.206 42.059 -0.086 0.000 1.310 37 L HN 0.175 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 0.352 4.702 4.350 0.000 0.000 0.273 38 E C -1.489 175.047 176.600 -0.106 0.000 0.935 38 E CA -0.871 55.478 56.400 -0.085 0.000 0.784 38 E CB 2.853 32.519 29.700 -0.056 0.000 1.301 38 E HN 0.614 nan 8.360 nan 0.000 0.454 39 E N 1.728 121.878 120.200 -0.084 0.000 2.231 39 E HA 0.461 4.811 4.350 0.000 0.000 0.277 39 E C -0.768 175.809 176.600 -0.039 0.000 0.999 39 E CA -0.837 55.520 56.400 -0.072 0.000 0.827 39 E CB 1.949 31.617 29.700 -0.054 0.000 1.101 39 E HN 0.156 nan 8.360 nan 0.000 0.393 40 K N 2.945 123.329 120.400 -0.027 0.000 2.619 40 K HA 0.078 4.398 4.320 0.000 0.000 0.251 40 K C -1.091 175.506 176.600 -0.005 0.000 0.987 40 K CA -0.416 55.859 56.287 -0.019 0.000 0.844 40 K CB 1.004 33.483 32.500 -0.035 0.000 1.237 40 K HN 0.749 nan 8.250 nan 0.000 0.447 41 E N 3.291 123.492 120.200 0.001 0.000 2.228 41 E HA -0.359 3.991 4.350 0.000 0.000 0.213 41 E C -0.304 176.310 176.600 0.023 0.000 1.282 41 E CA 0.881 57.280 56.400 -0.001 0.000 0.707 41 E CB -1.300 28.383 29.700 -0.028 0.000 1.150 41 E HN 0.954 nan 8.360 nan 0.000 0.362 42 N N -0.843 117.905 118.700 0.081 0.000 2.800 42 N HA -0.224 4.516 4.740 0.000 0.000 0.250 42 N C -0.550 175.112 175.510 0.254 0.000 1.078 42 N CA 1.750 54.918 53.050 0.196 0.000 0.804 42 N CB -0.119 38.449 38.487 0.135 0.000 1.135 42 N HN 0.357 nan 8.380 nan 0.000 0.565 43 K N 0.056 120.531 120.400 0.125 0.000 2.378 43 K HA 0.618 4.938 4.320 0.000 0.000 0.244 43 K C -0.360 176.244 176.600 0.006 0.000 1.039 43 K CA -0.691 55.661 56.287 0.109 0.000 0.863 43 K CB 1.525 34.054 32.500 0.048 0.000 1.326 43 K HN 0.009 nan 8.250 nan 0.000 0.460 44 I N 2.575 123.117 120.570 -0.045 0.000 2.330 44 I HA 0.197 4.367 4.170 0.000 0.000 0.289 44 I C -0.933 175.086 176.117 -0.164 0.000 1.001 44 I CA -0.895 60.297 61.300 -0.180 0.000 1.193 44 I CB 1.145 38.926 38.000 -0.366 0.000 1.345 44 I HN 0.253 nan 8.210 nan 0.000 0.461 45 L N 8.610 129.744 121.223 -0.148 0.000 2.275 45 L HA 0.447 4.787 4.340 0.000 0.000 0.288 45 L C -0.402 176.367 176.870 -0.168 0.000 1.046 45 L CA -0.190 54.568 54.840 -0.137 0.000 0.805 45 L CB 1.472 43.475 42.059 -0.093 0.000 1.193 45 L HN 0.275 nan 8.230 nan 0.000 0.426 46 V N 6.534 126.331 119.914 -0.195 0.000 2.461 46 V HA 0.335 4.455 4.120 0.000 0.000 0.275 46 V C 0.732 176.766 176.094 -0.100 0.000 1.047 46 V CA -0.471 61.701 62.300 -0.214 0.000 0.955 46 V CB 0.944 32.579 31.823 -0.313 0.000 0.988 46 V HN 0.778 nan 8.190 nan 0.000 0.471 47 K N 2.715 123.094 120.400 -0.036 0.000 2.360 47 K HA 0.342 4.663 4.320 0.000 0.000 0.196 47 K C 0.138 176.759 176.600 0.035 0.000 1.049 47 K CA 0.201 56.486 56.287 -0.004 0.000 1.049 47 K CB 0.970 33.471 32.500 0.002 0.000 0.881 47 K HN 0.698 nan 8.250 nan 0.000 0.542 48 E N 1.081 121.337 120.200 0.094 0.000 2.278 48 E HA 0.104 4.454 4.350 0.000 0.000 0.272 48 E C -0.894 175.826 176.600 0.201 0.000 0.890 48 E CA -0.424 56.049 56.400 0.122 0.000 0.770 48 E CB 2.090 31.863 29.700 0.123 0.000 1.212 48 E HN 0.026 nan 8.360 nan 0.000 0.415 49 T N 0.409 115.037 114.554 0.123 0.000 2.898 49 T HA 0.686 5.036 4.350 0.000 0.000 0.301 49 T C 0.553 175.328 174.700 0.125 0.000 1.049 49 T CA 0.449 62.632 62.100 0.138 0.000 1.095 49 T CB 1.157 70.055 68.868 0.050 0.000 0.976 49 T HN 0.681 nan 8.240 nan 0.000 0.539 50 G N 1.161 110.037 108.800 0.128 0.000 2.344 50 G HA2 0.340 4.300 3.960 0.000 0.000 0.282 50 G HA3 0.340 4.300 3.960 0.000 0.000 0.282 50 G C -2.072 172.707 174.900 -0.201 0.000 1.281 50 G CA -1.048 44.006 45.100 -0.076 0.000 0.877 50 G HN 0.712 nan 8.290 nan 0.000 0.494 51 Y N -0.067 120.126 120.300 -0.177 0.000 2.328 51 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 51 Y C -0.249 175.513 175.900 -0.230 0.000 1.008 51 Y CA -0.166 57.907 58.100 -0.044 0.000 1.129 51 Y CB 1.471 39.929 38.460 -0.003 0.000 1.185 51 Y HN 0.360 nan 8.280 nan 0.000 0.476 52 F N 3.024 123.099 119.950 0.208 0.000 2.546 52 F HA 0.388 4.915 4.527 0.000 0.000 0.320 52 F C -0.762 175.198 175.800 0.266 0.000 1.076 52 F CA -1.395 56.721 58.000 0.193 0.000 0.928 52 F CB 1.274 40.327 39.000 0.089 0.000 1.189 52 F HN 0.277 nan 8.300 nan 0.000 0.465 53 F N 4.375 124.512 119.950 0.311 0.000 2.405 53 F HA 0.689 5.216 4.527 0.000 0.000 0.355 53 F C -0.848 175.116 175.800 0.274 0.000 1.121 53 F CA -1.022 57.128 58.000 0.249 0.000 1.112 53 F CB 0.278 39.399 39.000 0.201 0.000 1.126 53 F HN 0.253 nan 8.300 nan 0.000 0.481 54 I N 8.008 128.380 120.570 -0.331 0.000 2.433 54 I HA 0.377 4.547 4.170 0.000 0.000 0.292 54 I C -1.183 174.655 176.117 -0.465 0.000 1.001 54 I CA -1.013 60.118 61.300 -0.281 0.000 1.119 54 I CB 1.572 39.592 38.000 0.032 0.000 1.289 54 I HN 0.624 nan 8.210 nan 0.000 0.438 55 Y N 3.210 123.298 120.300 -0.354 0.000 2.588 55 Y HA 0.964 5.514 4.550 0.000 0.000 0.343 55 Y C -0.447 175.434 175.900 -0.032 0.000 1.065 55 Y CA -1.247 56.655 58.100 -0.330 0.000 1.038 55 Y CB 1.865 40.173 38.460 -0.253 0.000 1.297 55 Y HN 0.618 nan 8.280 nan 0.000 0.467 56 G N 1.034 109.803 108.800 -0.052 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 -2.595 172.208 174.900 -0.162 0.000 1.448 56 G CA -0.968 44.131 45.100 -0.001 0.000 0.911 56 G HN 0.877 nan 8.290 nan 0.000 0.528 57 Q N 0.090 119.646 119.800 -0.406 0.000 2.345 57 Q HA 0.715 5.055 4.340 0.000 0.000 0.275 57 Q C -1.847 173.852 176.000 -0.501 0.000 1.063 57 Q CA -0.732 54.819 55.803 -0.420 0.000 0.819 57 Q CB 3.009 31.366 28.738 -0.636 0.000 1.356 57 Q HN 0.544 nan 8.270 nan 0.000 0.418 58 V N 3.486 123.174 119.914 -0.377 0.000 2.760 58 V HA 0.422 4.542 4.120 0.000 0.000 0.309 58 V C -0.862 174.956 176.094 -0.460 0.000 1.077 58 V CA -0.830 61.158 62.300 -0.520 0.000 0.910 58 V CB 2.034 33.360 31.823 -0.828 0.000 1.008 58 V HN 0.805 nan 8.190 nan 0.000 0.424 59 L N 4.728 125.697 121.223 -0.423 0.000 2.262 59 L HA 0.559 4.899 4.340 0.000 0.000 0.288 59 L C -1.307 175.335 176.870 -0.381 0.000 1.035 59 L CA -0.385 54.302 54.840 -0.255 0.000 0.820 59 L CB 0.634 42.629 42.059 -0.107 0.000 1.204 59 L HN 0.643 nan 8.230 nan 0.000 0.424 60 Y N 2.176 122.470 120.300 -0.010 0.000 2.313 60 Y HA 0.229 4.779 4.550 0.000 0.000 0.332 60 Y C 1.233 177.124 175.900 -0.015 0.000 1.071 60 Y CA -0.424 57.664 58.100 -0.021 0.000 1.169 60 Y CB 1.596 40.042 38.460 -0.022 0.000 1.192 60 Y HN 0.561 nan 8.280 nan 0.000 0.487 61 T N -2.046 112.569 114.554 0.102 0.000 3.442 61 T HA 0.145 4.495 4.350 0.000 0.000 0.295 61 T C -0.719 174.015 174.700 0.057 0.000 1.007 61 T CA -0.592 61.544 62.100 0.060 0.000 0.962 61 T CB -0.190 68.691 68.868 0.021 0.000 1.187 61 T HN 0.491 nan 8.240 nan 0.000 0.490 62 D N 2.180 122.631 120.400 0.084 0.000 2.192 62 D HA 0.242 4.882 4.640 0.000 0.000 0.246 62 D C 0.605 176.923 176.300 0.030 0.000 1.042 62 D CA -0.624 53.407 54.000 0.052 0.000 0.847 62 D CB 1.912 42.750 40.800 0.064 0.000 1.186 62 D HN 0.443 nan 8.370 nan 0.000 0.461 63 K N 1.212 121.625 120.400 0.023 0.000 2.520 63 K HA 0.122 4.442 4.320 0.000 0.000 0.205 63 K C 0.324 176.943 176.600 0.032 0.000 1.035 63 K CA -0.249 56.053 56.287 0.024 0.000 1.188 63 K CB -0.211 32.306 32.500 0.028 0.000 0.894 63 K HN 0.071 nan 8.250 nan 0.000 0.497 64 T N 2.141 116.700 114.554 0.009 0.000 3.650 64 T HA -0.105 4.245 4.350 0.000 0.000 0.254 64 T C 0.119 174.858 174.700 0.065 0.000 1.130 64 T CA 0.684 62.804 62.100 0.033 0.000 0.984 64 T CB -1.243 67.608 68.868 -0.029 0.000 1.039 64 T HN 0.695 nan 8.240 nan 0.000 0.586 65 Y N -1.418 118.857 120.300 -0.042 0.000 3.049 65 Y HA -0.409 4.141 4.550 0.000 0.000 0.478 65 Y C -0.069 175.794 175.900 -0.062 0.000 1.177 65 Y CA 0.835 58.909 58.100 -0.044 0.000 2.663 65 Y CB -1.689 36.747 38.460 -0.040 0.000 0.854 65 Y HN 0.461 nan 8.280 nan 0.000 0.525 66 A N 1.691 123.933 122.820 -0.962 0.000 2.456 66 A HA 0.747 5.067 4.320 0.000 0.000 0.288 66 A C -0.633 176.577 177.584 -0.624 0.000 1.042 66 A CA -0.336 51.185 52.037 -0.860 0.000 0.738 66 A CB 1.111 19.366 19.000 -1.241 0.000 1.266 66 A HN 0.332 nan 8.150 nan 0.000 0.407 67 M N 1.032 120.312 119.600 -0.533 0.000 2.690 67 M HA 0.880 5.360 4.480 0.000 0.000 0.302 67 M C 0.334 176.167 176.300 -0.779 0.000 1.234 67 M CA -0.195 54.696 55.300 -0.682 0.000 0.853 67 M CB 1.865 33.939 32.600 -0.876 0.000 1.748 67 M HN 1.537 nan 8.290 nan 0.000 0.469 68 G N 0.358 108.671 108.800 -0.812 0.000 2.313 68 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 68 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 68 G C -1.860 173.032 174.900 -0.014 0.000 1.356 68 G CA -0.767 44.086 45.100 -0.412 0.000 0.833 68 G HN 1.038 nan 8.290 nan 0.000 0.552 69 H N -1.571 117.509 119.070 0.016 0.000 2.949 69 H HA 0.805 5.361 4.556 0.000 0.000 0.356 69 H C -1.383 173.941 175.328 -0.007 0.000 1.212 69 H CA -1.079 54.982 56.048 0.022 0.000 1.136 69 H CB 1.587 31.384 29.762 0.059 0.000 1.869 69 H HN 0.591 nan 8.280 nan 0.000 0.556 70 L N 1.446 122.716 121.223 0.078 0.000 2.386 70 L HA 0.510 4.850 4.340 0.000 0.000 0.271 70 L C -0.295 176.597 176.870 0.037 0.000 0.993 70 L CA -0.905 53.947 54.840 0.020 0.000 0.819 70 L CB 2.397 44.468 42.059 0.021 0.000 1.294 70 L HN 0.427 nan 8.230 nan 0.000 0.414 71 I N 2.675 123.273 120.570 0.046 0.000 2.330 71 I HA 0.310 4.480 4.170 0.000 0.000 0.289 71 I C -0.314 175.808 176.117 0.008 0.000 1.001 71 I CA -0.220 61.117 61.300 0.062 0.000 1.193 71 I CB 1.404 39.542 38.000 0.230 0.000 1.345 71 I HN 0.646 nan 8.210 nan 0.000 0.461 72 Q N 6.021 125.828 119.800 0.011 0.000 2.351 72 Q HA 0.586 4.926 4.340 0.000 0.000 0.273 72 Q C -0.625 175.368 176.000 -0.012 0.000 1.077 72 Q CA -1.009 54.782 55.803 -0.021 0.000 0.843 72 Q CB 3.102 31.829 28.738 -0.017 0.000 1.367 72 Q HN 0.481 nan 8.270 nan 0.000 0.449 73 R N 1.347 121.817 120.500 -0.049 0.000 2.437 73 R HA 0.323 4.663 4.340 0.000 0.000 0.310 73 R C -1.148 175.121 176.300 -0.051 0.000 0.955 73 R CA -0.525 55.542 56.100 -0.055 0.000 0.851 73 R CB 0.978 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 4.182 124.550 120.400 -0.053 0.000 2.292 74 K HA 0.199 4.519 4.320 0.000 0.000 0.270 74 K C -0.575 175.989 176.600 -0.060 0.000 1.062 74 K CA -0.409 55.847 56.287 -0.052 0.000 0.916 74 K CB 1.431 33.900 32.500 -0.053 0.000 1.166 74 K HN 0.375 nan 8.250 nan 0.000 0.458 75 K N 1.749 122.121 120.400 -0.046 0.000 2.412 75 K HA 0.000 4.320 4.320 0.000 0.000 0.281 75 K C 1.205 177.773 176.600 -0.053 0.000 1.027 75 K CA -0.308 55.953 56.287 -0.042 0.000 0.989 75 K CB 0.892 33.394 32.500 0.003 0.000 0.935 75 K HN 0.282 nan 8.250 nan 0.000 0.475 76 V N 1.241 121.091 119.914 -0.106 0.000 2.591 76 V HA -0.121 4.000 4.120 0.000 0.000 0.249 76 V C 0.636 176.741 176.094 0.019 0.000 1.053 76 V CA 0.906 63.136 62.300 -0.117 0.000 1.068 76 V CB -0.787 30.859 31.823 -0.295 0.000 0.689 76 V HN 0.676 nan 8.190 nan 0.000 0.462 77 H N -0.476 118.561 119.070 -0.055 0.000 2.481 77 H HA 0.699 5.255 4.556 0.000 0.000 0.333 77 H C -1.136 174.113 175.328 -0.132 0.000 1.066 77 H CA -0.799 55.173 56.048 -0.126 0.000 1.209 77 H CB 2.114 31.853 29.762 -0.039 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 -0.189 0.000 2.735 78 V HA 0.353 4.473 4.120 0.000 0.000 0.310 78 V C -0.832 175.031 176.094 -0.385 0.000 1.061 78 V CA -0.848 61.374 62.300 -0.129 0.000 0.913 78 V CB 1.528 33.309 31.823 -0.070 0.000 1.005 78 V HN 0.532 nan 8.190 nan 0.000 0.428 79 F N 1.407 121.364 119.950 0.012 0.000 2.546 79 F HA 0.786 5.313 4.527 0.000 0.000 0.320 79 F C 1.193 176.993 175.800 -0.000 0.000 1.076 79 F CA 0.424 58.425 58.000 0.001 0.000 0.928 79 F CB 1.822 40.823 39.000 0.002 0.000 1.189 79 F HN 0.840 nan 8.300 nan 0.000 0.465 80 G N 2.152 111.052 108.800 0.167 0.000 2.698 80 G HA2 -0.396 3.564 3.960 0.000 0.000 0.337 80 G HA3 -0.396 3.564 3.960 0.000 0.000 0.337 80 G C 0.548 175.484 174.900 0.059 0.000 1.286 80 G CA 0.973 46.130 45.100 0.096 0.000 1.000 80 G HN 0.893 nan 8.290 nan 0.000 0.547 81 D N 1.674 122.107 120.400 0.055 0.000 2.427 81 D HA 0.216 4.856 4.640 0.000 0.000 0.224 81 D C 0.629 176.952 176.300 0.039 0.000 1.157 81 D CA 0.314 54.336 54.000 0.037 0.000 0.828 81 D CB -0.307 40.510 40.800 0.028 0.000 0.974 81 D HN 0.699 nan 8.370 nan 0.000 0.498 82 E N 0.004 120.240 120.200 0.060 0.000 2.422 82 E HA 0.167 4.517 4.350 0.000 0.000 0.260 82 E C -0.400 176.221 176.600 0.034 0.000 1.108 82 E CA -0.503 55.931 56.400 0.058 0.000 0.943 82 E CB 0.920 30.679 29.700 0.099 0.000 0.961 82 E HN 0.088 nan 8.360 nan 0.000 0.443 83 L N 1.589 122.827 121.223 0.024 0.000 2.312 83 L HA 0.044 4.384 4.340 0.000 0.000 0.281 83 L C 1.256 178.130 176.870 0.008 0.000 1.070 83 L CA 0.483 55.329 54.840 0.010 0.000 0.805 83 L CB 1.506 43.567 42.059 0.003 0.000 1.174 83 L HN 0.591 nan 8.230 nan 0.000 0.434 84 S N 2.433 118.131 115.700 -0.003 0.000 2.527 84 S HA 0.125 4.595 4.470 0.000 0.000 0.222 84 S C 0.471 175.058 174.600 -0.020 0.000 0.985 84 S CA 0.002 58.197 58.200 -0.009 0.000 0.921 84 S CB 0.129 63.318 63.200 -0.018 0.000 0.772 84 S HN 0.372 nan 8.310 nan 0.000 0.529 85 L N 2.986 124.195 121.223 -0.023 0.000 2.294 85 L HA 0.595 4.935 4.340 0.000 0.000 0.283 85 L C -1.379 175.471 176.870 -0.034 0.000 1.015 85 L CA -0.462 54.358 54.840 -0.033 0.000 0.831 85 L CB 1.427 43.462 42.059 -0.039 0.000 1.217 85 L HN 0.050 nan 8.230 nan 0.000 0.420 86 V N 3.713 123.600 119.914 -0.045 0.000 2.459 86 V HA 0.348 4.468 4.120 0.000 0.000 0.295 86 V C 0.465 176.508 176.094 -0.084 0.000 1.029 86 V CA -0.588 61.677 62.300 -0.059 0.000 0.874 86 V CB 1.997 33.781 31.823 -0.065 0.000 0.985 86 V HN 0.821 nan 8.190 nan 0.000 0.438 87 T N 5.222 119.724 114.554 -0.087 0.000 2.738 87 T HA 0.344 4.695 4.350 0.000 0.000 0.298 87 T C 0.847 175.426 174.700 -0.201 0.000 0.962 87 T CA -0.484 61.551 62.100 -0.108 0.000 0.972 87 T CB 0.504 69.337 68.868 -0.059 0.000 0.928 87 T HN 0.277 nan 8.240 nan 0.000 0.474 88 L N 4.511 125.527 121.223 -0.344 0.000 2.007 88 L HA 0.381 4.721 4.340 0.000 0.000 0.205 88 L C 0.372 176.656 176.870 -0.977 0.000 1.073 88 L CA 1.506 55.877 54.840 -0.781 0.000 0.744 88 L CB -0.790 40.608 42.059 -1.102 0.000 0.898 88 L HN 0.727 nan 8.230 nan 0.000 0.435 89 F N -1.188 118.752 119.950 -0.016 0.000 2.578 89 F HA 0.595 5.122 4.527 0.000 0.000 0.311 89 F C 0.206 175.963 175.800 -0.071 0.000 1.094 89 F CA -1.061 56.917 58.000 -0.037 0.000 0.923 89 F CB 1.478 40.451 39.000 -0.044 0.000 1.230 89 F HN -0.108 nan 8.300 nan 0.000 0.450 90 R N 1.302 121.843 120.500 0.069 0.000 2.698 90 R HA 0.913 5.253 4.340 0.000 0.000 0.275 90 R C -1.689 174.549 176.300 -0.103 0.000 1.001 90 R CA -0.696 55.370 56.100 -0.057 0.000 0.896 90 R CB 1.795 32.063 30.300 -0.053 0.000 1.218 90 R HN 0.957 nan 8.270 nan 0.000 0.462 91 c N 0.986 119.448 118.600 -0.230 0.000 3.080 91 c HA 0.869 5.439 4.570 0.000 0.000 0.307 91 c C -0.567 173.404 174.090 -0.200 0.000 1.311 91 c CA -0.931 55.285 56.329 -0.188 0.000 1.533 91 c CB 0.764 43.169 42.510 -0.175 0.000 1.970 91 c HN 0.881 nan 8.230 nan 0.000 0.467 92 I N 1.242 121.724 120.570 -0.146 0.000 2.686 92 I HA 0.482 4.652 4.170 0.000 0.000 0.295 92 I C -1.140 174.894 176.117 -0.139 0.000 1.114 92 I CA -0.365 60.828 61.300 -0.178 0.000 1.038 92 I CB 2.091 39.997 38.000 -0.157 0.000 1.238 92 I HN 0.610 nan 8.210 nan 0.000 0.420 93 Q N 4.066 123.751 119.800 -0.191 0.000 2.304 93 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 93 Q C -1.149 174.756 176.000 -0.158 0.000 1.035 93 Q CA -0.750 54.978 55.803 -0.123 0.000 0.781 93 Q CB 2.737 31.432 28.738 -0.072 0.000 1.261 93 Q HN 0.498 nan 8.270 nan 0.000 0.444 94 N N 2.331 120.976 118.700 -0.092 0.000 2.518 94 N HA 0.273 5.013 4.740 0.000 0.000 0.266 94 N C -0.279 175.198 175.510 -0.055 0.000 1.196 94 N CA 0.183 53.188 53.050 -0.076 0.000 0.947 94 N CB 0.686 39.169 38.487 -0.005 0.000 1.098 94 N HN 0.387 nan 8.380 nan 0.000 0.450 95 M N 2.000 121.570 119.600 -0.049 0.000 2.436 95 M HA 0.495 4.975 4.480 0.000 0.000 0.331 95 M C -2.169 174.144 176.300 0.022 0.000 1.135 95 M CA -2.262 53.029 55.300 -0.016 0.000 0.987 95 M CB 0.817 33.397 32.600 -0.034 0.000 1.687 95 M HN 0.189 nan 8.290 nan 0.000 0.445 96 P HA 0.348 nan 4.420 nan 0.000 0.278 96 P C 0.221 177.540 177.300 0.031 0.000 1.258 96 P CA -0.353 62.765 63.100 0.030 0.000 0.811 96 P CB 1.151 32.867 31.700 0.026 0.000 1.063 97 E N -0.406 119.811 120.200 0.029 0.000 2.170 97 E HA -0.107 4.243 4.350 0.000 0.000 0.191 97 E C 1.394 178.007 176.600 0.022 0.000 0.981 97 E CA 1.461 57.877 56.400 0.027 0.000 0.830 97 E CB -0.236 29.478 29.700 0.022 0.000 0.775 97 E HN 0.627 nan 8.360 nan 0.000 0.470 98 T N -1.218 113.348 114.554 0.020 0.000 2.673 98 T HA -0.006 4.344 4.350 0.000 0.000 0.248 98 T C 0.956 175.667 174.700 0.019 0.000 1.080 98 T CA 0.500 62.610 62.100 0.018 0.000 1.203 98 T CB -0.198 68.680 68.868 0.016 0.000 0.893 98 T HN 0.045 nan 8.240 nan 0.000 0.404 99 L N 2.769 124.005 121.223 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 0.028 0.000 1.141 99 L CA -2.191 52.663 54.840 0.022 0.000 0.973 99 L CB 1.130 43.201 42.059 0.020 0.000 1.319 99 L HN 0.156 nan 8.230 nan 0.000 0.455 100 P HA -0.015 nan 4.420 nan 0.000 0.257 100 P C -0.629 176.700 177.300 0.048 0.000 1.189 100 P CA 0.483 63.607 63.100 0.040 0.000 0.780 100 P CB 0.221 31.946 31.700 0.041 0.000 0.772 101 N N 3.171 121.904 118.700 0.054 0.000 2.824 101 N HA 0.147 4.887 4.740 0.000 0.000 0.224 101 N C -1.303 174.250 175.510 0.071 0.000 1.418 101 N CA -0.313 52.772 53.050 0.057 0.000 0.743 101 N CB 0.512 39.025 38.487 0.042 0.000 1.395 101 N HN 0.281 nan 8.380 nan 0.000 0.548 102 N N 0.788 119.553 118.700 0.107 0.000 2.352 102 N HA 0.300 5.040 4.740 0.000 0.000 0.291 102 N C -0.634 174.990 175.510 0.191 0.000 1.040 102 N CA -0.294 52.832 53.050 0.128 0.000 0.864 102 N CB 2.116 40.672 38.487 0.114 0.000 1.440 102 N HN 0.295 nan 8.380 nan 0.000 0.483 103 S N -0.028 115.762 115.700 0.151 0.000 2.509 103 S HA 0.599 5.070 4.470 0.000 0.000 0.297 103 S C -0.223 174.502 174.600 0.208 0.000 1.118 103 S CA -0.744 57.547 58.200 0.152 0.000 1.074 103 S CB 1.541 64.794 63.200 0.089 0.000 1.038 103 S HN 0.584 nan 8.310 nan 0.000 0.498 104 c N 4.147 122.918 118.600 0.285 0.000 2.396 104 c HA 0.726 5.296 4.570 0.000 0.000 0.321 104 c C -1.047 173.239 174.090 0.326 0.000 1.233 104 c CA -0.709 55.788 56.329 0.279 0.000 1.440 104 c CB -0.167 42.488 42.510 0.241 0.000 2.110 104 c HN 0.987 nan 8.230 nan 0.000 0.473 105 Y N 4.473 124.856 120.300 0.138 0.000 2.409 105 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 105 Y C -0.070 175.896 175.900 0.110 0.000 1.033 105 Y CA 0.144 58.325 58.100 0.135 0.000 1.094 105 Y CB 1.553 40.093 38.460 0.132 0.000 1.210 105 Y HN 0.776 nan 8.280 nan 0.000 0.456 106 S N 3.750 119.200 115.700 -0.417 0.000 2.541 106 S HA 0.915 5.385 4.470 0.000 0.000 0.271 106 S C -1.698 172.578 174.600 -0.541 0.000 1.133 106 S CA -0.031 57.997 58.200 -0.287 0.000 0.876 106 S CB 1.164 64.284 63.200 -0.135 0.000 1.105 106 S HN 1.223 nan 8.310 nan 0.000 0.470 107 A N 1.813 124.371 122.820 -0.436 0.000 2.612 107 A HA 0.993 5.313 4.320 0.000 0.000 0.293 107 A C -0.141 176.915 177.584 -0.881 0.000 1.075 107 A CA -0.150 51.507 52.037 -0.634 0.000 0.680 107 A CB 1.084 19.852 19.000 -0.387 0.000 1.279 107 A HN 1.666 nan 8.150 nan 0.000 0.411 108 G N -0.717 107.352 108.800 -1.218 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 -1.666 173.124 174.900 -0.184 0.000 1.339 108 G CA -0.524 44.044 45.100 -0.886 0.000 0.803 108 G HN 0.822 nan 8.290 nan 0.000 0.482 109 I N 0.438 121.168 120.570 0.267 0.000 2.493 109 I HA 0.731 4.901 4.170 0.000 0.000 0.298 109 I C 0.303 176.705 176.117 0.476 0.000 0.998 109 I CA -0.800 60.742 61.300 0.402 0.000 1.137 109 I CB 2.044 40.261 38.000 0.363 0.000 1.310 109 I HN 0.816 nan 8.210 nan 0.000 0.445 110 A N 4.750 127.820 122.820 0.417 0.000 2.594 110 A HA 0.583 4.903 4.320 0.000 0.000 0.295 110 A C -1.188 176.512 177.584 0.194 0.000 1.071 110 A CA -0.769 51.440 52.037 0.286 0.000 0.685 110 A CB 1.776 20.886 19.000 0.184 0.000 1.285 110 A HN 0.690 nan 8.150 nan 0.000 0.405 111 K N 1.579 121.980 120.400 0.002 0.000 2.201 111 K HA 0.710 5.030 4.320 0.000 0.000 0.278 111 K C -1.271 175.281 176.600 -0.080 0.000 1.027 111 K CA -0.213 55.910 56.287 -0.273 0.000 0.909 111 K CB 0.398 32.587 32.500 -0.517 0.000 1.062 111 K HN 0.607 nan 8.250 nan 0.000 0.465 112 L N 2.894 124.122 121.223 0.010 0.000 2.333 112 L HA 0.507 4.847 4.340 0.000 0.000 0.263 112 L C -0.389 176.478 176.870 -0.005 0.000 1.014 112 L CA -1.032 53.788 54.840 -0.033 0.000 0.820 112 L CB 2.226 44.171 42.059 -0.190 0.000 1.352 112 L HN 0.703 nan 8.230 nan 0.000 0.421 113 E N 0.199 120.358 120.200 -0.067 0.000 2.263 113 E HA 0.317 4.667 4.350 0.000 0.000 0.264 113 E C -1.161 175.380 176.600 -0.099 0.000 0.923 113 E CA -0.963 55.398 56.400 -0.065 0.000 0.802 113 E CB 2.004 31.638 29.700 -0.109 0.000 1.228 113 E HN 0.448 nan 8.360 nan 0.000 0.417 114 E N 0.141 120.298 120.200 -0.071 0.000 2.652 114 E HA -0.016 4.334 4.350 0.000 0.000 0.255 114 E C 0.624 177.144 176.600 -0.133 0.000 0.952 114 E CA 1.260 57.616 56.400 -0.074 0.000 0.947 114 E CB 0.261 29.936 29.700 -0.042 0.000 0.912 114 E HN 0.848 nan 8.360 nan 0.000 0.489 115 G N 3.805 112.534 108.800 -0.118 0.000 2.232 115 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 115 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 115 G C 0.044 174.863 174.900 -0.134 0.000 0.996 115 G CA -0.040 44.985 45.100 -0.125 0.000 0.626 115 G HN 0.568 nan 8.290 nan 0.000 0.509 116 D N 1.643 121.951 120.400 -0.154 0.000 2.382 116 D HA 0.518 5.158 4.640 0.000 0.000 0.240 116 D C 0.623 176.837 176.300 -0.143 0.000 1.146 116 D CA 0.533 54.446 54.000 -0.146 0.000 0.897 116 D CB 0.691 41.395 40.800 -0.160 0.000 1.197 116 D HN 0.584 nan 8.370 nan 0.000 0.432 117 E N 0.407 120.539 120.200 -0.114 0.000 2.288 117 E HA 0.533 4.883 4.350 0.000 0.000 0.268 117 E C -0.659 175.900 176.600 -0.069 0.000 0.885 117 E CA -0.751 55.591 56.400 -0.097 0.000 0.767 117 E CB 2.068 31.728 29.700 -0.067 0.000 1.220 117 E HN 0.196 nan 8.360 nan 0.000 0.427 118 L N 2.259 123.456 121.223 -0.043 0.000 2.346 118 L HA 0.469 4.809 4.340 0.000 0.000 0.274 118 L C -0.403 176.597 176.870 0.217 0.000 1.007 118 L CA -0.646 54.231 54.840 0.061 0.000 0.818 118 L CB 1.650 43.715 42.059 0.010 0.000 1.284 118 L HN 0.558 nan 8.230 nan 0.000 0.424 119 Q N 2.550 122.490 119.800 0.235 0.000 2.462 119 Q HA 0.562 4.903 4.340 0.000 0.000 0.285 119 Q C -1.872 174.089 176.000 -0.066 0.000 1.035 119 Q CA -0.966 54.953 55.803 0.192 0.000 0.799 119 Q CB 2.797 31.643 28.738 0.179 0.000 1.452 119 Q HN 0.387 nan 8.270 nan 0.000 0.404 120 L N 1.847 122.932 121.223 -0.229 0.000 2.298 120 L HA 0.849 5.189 4.340 0.000 0.000 0.284 120 L C -1.417 175.412 176.870 -0.069 0.000 1.013 120 L CA -0.103 54.539 54.840 -0.331 0.000 0.824 120 L CB 0.715 42.425 42.059 -0.581 0.000 1.221 120 L HN 0.932 nan 8.230 nan 0.000 0.418 121 A N 6.201 128.961 122.820 -0.101 0.000 2.374 121 A HA 0.813 5.134 4.320 0.000 0.000 0.317 121 A C -0.810 176.700 177.584 -0.122 0.000 1.094 121 A CA -0.562 51.294 52.037 -0.301 0.000 0.765 121 A CB 1.179 20.000 19.000 -0.298 0.000 1.268 121 A HN 0.660 nan 8.150 nan 0.000 0.438 122 I N 2.466 122.915 120.570 -0.201 0.000 2.382 122 I HA 0.300 4.470 4.170 0.000 0.000 0.285 122 I C -2.226 173.813 176.117 -0.129 0.000 1.007 122 I CA -2.025 59.237 61.300 -0.064 0.000 1.142 122 I CB 2.439 40.419 38.000 -0.033 0.000 1.289 122 I HN 0.358 nan 8.210 nan 0.000 0.453 123 P HA 0.110 nan 4.420 nan 0.000 0.238 123 P C -0.867 176.205 177.300 -0.381 0.000 1.714 123 P CA 0.060 62.856 63.100 -0.505 0.000 0.908 123 P CB -0.104 31.390 31.700 -0.344 0.000 1.893 124 R N 0.657 120.988 120.500 -0.283 0.000 2.548 124 R HA 0.190 4.530 4.340 0.000 0.000 0.280 124 R C 1.069 177.292 176.300 -0.128 0.000 1.061 124 R CA -0.710 55.283 56.100 -0.179 0.000 0.915 124 R CB 0.957 31.186 30.300 -0.118 0.000 1.210 124 R HN 0.007 nan 8.270 nan 0.000 0.442 125 E N 1.582 121.723 120.200 -0.097 0.000 2.072 125 E HA -0.235 4.115 4.350 0.000 0.000 0.218 125 E C -0.259 176.323 176.600 -0.030 0.000 1.051 125 E CA 1.801 58.170 56.400 -0.052 0.000 0.880 125 E CB 0.104 29.782 29.700 -0.036 0.000 0.783 125 E HN 0.467 nan 8.360 nan 0.000 0.473 126 N N -0.459 118.225 118.700 -0.026 0.000 2.791 126 N HA 0.319 5.059 4.740 0.000 0.000 0.265 126 N C -1.362 174.137 175.510 -0.019 0.000 1.580 126 N CA -0.009 53.030 53.050 -0.018 0.000 0.809 126 N CB 1.527 40.008 38.487 -0.011 0.000 1.178 126 N HN 0.152 nan 8.380 nan 0.000 0.499 127 A N 1.172 123.978 122.820 -0.023 0.000 2.580 127 A HA -0.028 4.292 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 0.367 52.404 52.037 -0.000 0.000 0.761 127 A CB 0.186 19.194 19.000 0.012 0.000 0.962 127 A HN 0.351 nan 8.150 nan 0.000 0.512 128 Q N 1.474 121.286 119.800 0.021 0.000 2.344 128 Q HA 0.469 4.809 4.340 0.000 0.000 0.253 128 Q C -0.881 175.121 176.000 0.004 0.000 1.050 128 Q CA 0.290 56.098 55.803 0.008 0.000 0.912 128 Q CB 0.707 29.456 28.738 0.018 0.000 1.258 128 Q HN 0.601 nan 8.270 nan 0.000 0.443 129 I N 0.353 120.889 120.570 -0.056 0.000 2.934 129 I HA 0.262 4.433 4.170 0.000 0.000 0.306 129 I C -0.149 175.896 176.117 -0.119 0.000 1.110 129 I CA -0.490 60.729 61.300 -0.134 0.000 1.019 129 I CB 2.298 40.173 38.000 -0.207 0.000 1.227 129 I HN 0.339 nan 8.210 nan 0.000 0.434 130 S N 3.681 119.297 115.700 -0.140 0.000 2.525 130 S HA 0.450 4.920 4.470 0.000 0.000 0.278 130 S C -0.029 174.513 174.600 -0.096 0.000 1.234 130 S CA -0.312 57.836 58.200 -0.088 0.000 1.058 130 S CB 0.448 63.613 63.200 -0.059 0.000 0.983 130 S HN 0.435 nan 8.310 nan 0.000 0.495 131 L N 4.092 125.276 121.223 -0.064 0.000 2.848 131 L HA 0.444 4.784 4.340 0.000 0.000 0.240 131 L C -0.170 176.703 176.870 0.004 0.000 1.232 131 L CA 0.138 54.943 54.840 -0.057 0.000 1.031 131 L CB -0.245 41.773 42.059 -0.068 0.000 1.338 131 L HN 0.566 nan 8.230 nan 0.000 0.509 132 D N -0.559 119.856 120.400 0.026 0.000 2.350 132 D HA 0.200 4.840 4.640 0.000 0.000 0.249 132 D C 1.426 177.800 176.300 0.124 0.000 1.119 132 D CA 0.334 54.372 54.000 0.065 0.000 0.886 132 D CB 1.734 42.569 40.800 0.059 0.000 1.195 132 D HN 0.176 nan 8.370 nan 0.000 0.437 133 G N 1.879 110.763 108.800 0.140 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 0.939 175.989 174.900 0.250 0.000 1.115 133 G CA 0.560 45.781 45.100 0.202 0.000 0.757 133 G HN 0.553 nan 8.290 nan 0.000 0.560 134 D N 0.380 120.901 120.400 0.201 0.000 2.354 134 D HA -0.047 4.593 4.640 0.000 0.000 0.209 134 D C 2.205 178.715 176.300 0.350 0.000 1.015 134 D CA 0.991 55.118 54.000 0.212 0.000 0.867 134 D CB -0.239 40.634 40.800 0.120 0.000 0.933 134 D HN 0.445 nan 8.370 nan 0.000 0.520 135 V N -2.053 118.046 119.914 0.308 0.000 3.455 135 V HA 0.276 4.396 4.120 0.000 0.000 0.250 135 V C 0.842 176.997 176.094 0.101 0.000 1.230 135 V CA 0.802 63.242 62.300 0.233 0.000 1.105 135 V CB -0.047 31.834 31.823 0.097 0.000 0.850 135 V HN 0.260 nan 8.190 nan 0.000 0.461 136 T N 0.988 115.627 114.554 0.142 0.000 2.847 136 T HA 0.759 5.109 4.350 0.000 0.000 0.291 136 T C -0.970 173.921 174.700 0.317 0.000 0.998 136 T CA -0.477 61.613 62.100 -0.017 0.000 0.967 136 T CB 1.200 70.006 68.868 -0.102 0.000 0.954 136 T HN 0.700 nan 8.240 nan 0.000 0.441 137 F N 1.690 121.832 119.950 0.320 0.000 2.685 137 F HA 0.936 5.463 4.527 0.000 0.000 0.315 137 F C -1.913 173.943 175.800 0.092 0.000 1.126 137 F CA -2.075 56.085 58.000 0.268 0.000 0.950 137 F CB 1.409 40.550 39.000 0.236 0.000 1.360 137 F HN 0.533 nan 8.300 nan 0.000 0.469 138 F N 0.659 120.440 119.950 -0.282 0.000 2.588 138 F HA 0.839 5.366 4.527 0.000 0.000 0.314 138 F C -0.695 174.719 175.800 -0.644 0.000 1.134 138 F CA -1.136 56.510 58.000 -0.590 0.000 0.961 138 F CB 1.851 40.176 39.000 -1.125 0.000 1.239 138 F HN 0.980 nan 8.300 nan 0.000 0.448 139 G N 2.305 110.364 108.800 -1.235 0.000 2.684 139 G HA2 0.858 4.818 3.960 0.000 0.000 0.290 139 G HA3 0.858 4.818 3.960 0.000 0.000 0.290 139 G C -2.365 171.791 174.900 -1.241 0.000 1.425 139 G CA -0.450 43.855 45.100 -1.325 0.000 0.822 139 G HN 1.200 nan 8.290 nan 0.000 0.482 140 A N -0.280 122.195 122.820 -0.575 0.000 2.488 140 A HA 0.793 5.113 4.320 0.000 0.000 0.298 140 A C -1.537 176.134 177.584 0.145 0.000 1.044 140 A CA -0.513 51.406 52.037 -0.196 0.000 0.693 140 A CB 1.776 20.598 19.000 -0.297 0.000 1.272 140 A HN 1.491 nan 8.150 nan 0.000 0.402 141 L N 1.648 123.094 121.223 0.370 0.000 2.385 141 L HA 0.633 4.973 4.340 0.000 0.000 0.273 141 L C -0.320 176.750 176.870 0.332 0.000 0.990 141 L CA -0.647 54.416 54.840 0.372 0.000 0.821 141 L CB 1.696 44.008 42.059 0.421 0.000 1.279 141 L HN 0.799 nan 8.230 nan 0.000 0.412 142 K N 5.180 125.679 120.400 0.166 0.000 2.297 142 K HA 0.445 4.765 4.320 0.000 0.000 0.286 142 K C -0.980 175.542 176.600 -0.131 0.000 1.053 142 K CA -0.470 55.678 56.287 -0.232 0.000 0.940 142 K CB 0.709 33.014 32.500 -0.325 0.000 1.019 142 K HN 0.632 nan 8.250 nan 0.000 0.475 143 L N 5.200 126.331 121.223 -0.152 0.000 2.418 143 L HA 0.267 4.607 4.340 0.000 0.000 0.265 143 L C 0.524 177.351 176.870 -0.071 0.000 1.143 143 L CA -0.752 54.057 54.840 -0.052 0.000 0.809 143 L CB 0.582 42.648 42.059 0.012 0.000 1.124 143 L HN 0.583 nan 8.230 nan 0.000 0.456 144 L N 0.000 121.196 121.223 -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 42.041 42.059 -0.030 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502