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_H 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 -1.183 113.374 114.554 0.005 0.000 2.883 2 T HA 0.688 5.038 4.350 0.000 0.000 0.296 2 T C -1.164 173.545 174.700 0.014 0.000 1.117 2 T CA -0.602 61.504 62.100 0.010 0.000 1.006 2 T CB 2.508 71.387 68.868 0.019 0.000 1.191 2 T HN 0.213 nan 8.240 nan 0.000 0.508 3 Q N 1.493 121.308 119.800 0.025 0.000 2.398 3 Q HA 0.353 4.693 4.340 0.000 0.000 0.251 3 Q C -1.002 175.042 176.000 0.073 0.000 0.999 3 Q CA -0.867 54.957 55.803 0.035 0.000 0.874 3 Q CB 0.852 29.611 28.738 0.035 0.000 1.215 3 Q HN 0.546 nan 8.270 nan 0.000 0.470 4 D N 1.950 122.393 120.400 0.072 0.000 2.382 4 D HA 0.237 4.877 4.640 0.000 0.000 0.240 4 D C -0.140 176.247 176.300 0.144 0.000 1.146 4 D CA 0.068 54.131 54.000 0.105 0.000 0.897 4 D CB 0.701 41.560 40.800 0.098 0.000 1.197 4 D HN 0.633 nan 8.370 nan 0.000 0.432 5 C N 0.093 119.479 119.300 0.144 0.000 3.302 5 C HA 0.756 5.216 4.460 0.000 0.000 0.347 5 C C -1.224 173.706 174.990 -0.099 0.000 1.218 5 C CA -1.181 57.903 59.018 0.111 0.000 1.234 5 C CB -0.005 27.881 27.740 0.243 0.000 1.551 5 C HN 0.655 nan 8.230 nan 0.000 0.501 6 L N 1.409 122.465 121.223 -0.279 0.000 2.464 6 L HA 0.699 5.039 4.340 0.000 0.000 0.266 6 L C -0.859 175.638 176.870 -0.621 0.000 0.965 6 L CA -0.007 54.522 54.840 -0.519 0.000 0.833 6 L CB 1.853 43.709 42.059 -0.340 0.000 1.296 6 L HN 0.988 nan 8.230 nan 0.000 0.405 7 Q N 3.447 122.753 119.800 -0.824 0.000 2.353 7 Q HA 0.589 4.929 4.340 0.000 0.000 0.268 7 Q C -1.821 173.972 176.000 -0.346 0.000 1.045 7 Q CA -0.790 54.710 55.803 -0.504 0.000 0.811 7 Q CB 2.088 30.644 28.738 -0.303 0.000 1.305 7 Q HN 0.548 nan 8.270 nan 0.000 0.447 8 L N 3.713 124.744 121.223 -0.320 0.000 2.334 8 L HA 0.617 4.957 4.340 0.000 0.000 0.273 8 L C -0.695 176.181 176.870 0.010 0.000 1.013 8 L CA -0.508 54.194 54.840 -0.231 0.000 0.816 8 L CB 1.875 43.581 42.059 -0.589 0.000 1.278 8 L HN 0.699 nan 8.230 nan 0.000 0.431 9 I N 0.983 121.725 120.570 0.287 0.000 2.647 9 I HA 0.571 4.741 4.170 0.000 0.000 0.295 9 I C -0.115 176.364 176.117 0.604 0.000 1.078 9 I CA -0.914 60.658 61.300 0.453 0.000 1.048 9 I CB 2.140 40.306 38.000 0.276 0.000 1.239 9 I HN 0.720 nan 8.210 nan 0.000 0.421 10 A N 3.392 126.524 122.820 0.519 0.000 2.540 10 A HA 0.073 4.393 4.320 0.000 0.000 0.239 10 A C -0.362 177.291 177.584 0.115 0.000 1.061 10 A CA 0.272 52.411 52.037 0.171 0.000 0.758 10 A CB -0.052 18.960 19.000 0.020 0.000 0.991 10 A HN 0.659 nan 8.150 nan 0.000 0.502 11 D N 1.744 122.161 120.400 0.029 0.000 2.467 11 D HA 0.267 4.907 4.640 0.000 0.000 0.220 11 D C 1.285 177.579 176.300 -0.010 0.000 1.103 11 D CA 0.350 54.370 54.000 0.033 0.000 0.886 11 D CB 0.484 41.307 40.800 0.039 0.000 1.025 11 D HN 0.415 nan 8.370 nan 0.000 0.514 12 S N 2.555 118.258 115.700 0.004 0.000 2.537 12 S HA -0.119 4.351 4.470 0.000 0.000 0.240 12 S C 1.011 175.605 174.600 -0.009 0.000 0.981 12 S CA 0.552 58.747 58.200 -0.009 0.000 0.948 12 S CB -0.176 63.027 63.200 0.004 0.000 0.759 12 S HN 0.571 nan 8.310 nan 0.000 0.531 13 E N 1.567 121.766 120.200 -0.001 0.000 2.465 13 E HA 0.085 4.435 4.350 0.000 0.000 0.191 13 E C 0.220 176.816 176.600 -0.007 0.000 1.053 13 E CA 0.375 56.775 56.400 -0.000 0.000 0.869 13 E CB 0.417 30.122 29.700 0.009 0.000 0.977 13 E HN 0.783 nan 8.360 nan 0.000 0.483 14 T N -1.462 113.081 114.554 -0.018 0.000 2.909 14 T HA 0.462 4.812 4.350 0.000 0.000 0.299 14 T C -2.961 171.716 174.700 -0.037 0.000 1.073 14 T CA -2.407 59.679 62.100 -0.023 0.000 0.999 14 T CB 2.162 71.018 68.868 -0.020 0.000 1.098 14 T HN -0.306 nan 8.240 nan 0.000 0.477 15 P HA 0.230 nan 4.420 nan 0.000 0.269 15 P C 0.326 177.596 177.300 -0.049 0.000 1.215 15 P CA -0.237 62.841 63.100 -0.036 0.000 0.780 15 P CB 0.187 31.874 31.700 -0.022 0.000 0.898 16 T N -0.199 114.321 114.554 -0.055 0.000 2.930 16 T HA 0.276 4.626 4.350 0.000 0.000 0.306 16 T C 0.388 175.077 174.700 -0.018 0.000 1.045 16 T CA -0.466 61.595 62.100 -0.065 0.000 1.134 16 T CB -0.185 68.641 68.868 -0.070 0.000 0.961 16 T HN 0.147 nan 8.240 nan 0.000 0.545 17 I N 2.440 123.017 120.570 0.013 0.000 2.396 17 I HA 0.203 4.373 4.170 0.000 0.000 0.289 17 I C 0.451 176.656 176.117 0.146 0.000 1.056 17 I CA -0.508 60.830 61.300 0.063 0.000 1.365 17 I CB 1.022 39.054 38.000 0.053 0.000 1.407 17 I HN 0.582 nan 8.210 nan 0.000 0.509 18 Q N 6.601 126.464 119.800 0.104 0.000 2.271 18 Q HA 0.487 4.827 4.340 0.000 0.000 0.258 18 Q C -0.804 175.287 176.000 0.151 0.000 0.936 18 Q CA -0.366 55.513 55.803 0.127 0.000 0.909 18 Q CB 1.445 30.223 28.738 0.066 0.000 1.253 18 Q HN 0.460 nan 8.270 nan 0.000 0.440 19 K N 1.409 121.951 120.400 0.236 0.000 2.606 19 K HA 0.446 4.766 4.320 0.000 0.000 0.259 19 K C -0.556 176.209 176.600 0.275 0.000 1.001 19 K CA 0.071 56.484 56.287 0.211 0.000 0.881 19 K CB 0.739 33.331 32.500 0.155 0.000 1.288 19 K HN 0.698 nan 8.250 nan 0.000 0.452 20 G N 3.767 112.676 108.800 0.181 0.000 2.372 20 G HA2 -0.321 3.639 3.960 0.000 0.000 0.297 20 G HA3 -0.321 3.639 3.960 0.000 0.000 0.297 20 G C 0.296 175.352 174.900 0.260 0.000 1.005 20 G CA 1.456 46.674 45.100 0.197 0.000 1.173 20 G HN 2.046 nan 8.290 nan 0.000 0.511 21 S N -3.522 112.260 115.700 0.137 0.000 3.380 21 S HA -0.287 4.183 4.470 0.000 0.000 0.300 21 S C 0.283 174.813 174.600 -0.116 0.000 1.255 21 S CA 1.889 60.095 58.200 0.009 0.000 0.963 21 S CB -2.231 60.940 63.200 -0.049 0.000 1.106 21 S HN 1.840 nan 8.310 nan 0.000 0.629 22 Y N 0.576 120.876 120.300 0.001 0.000 2.524 22 Y HA 0.688 5.238 4.550 0.000 0.000 0.344 22 Y C 0.759 176.576 175.900 -0.139 0.000 1.012 22 Y CA -0.568 57.460 58.100 -0.120 0.000 1.068 22 Y CB 2.239 40.592 38.460 -0.178 0.000 1.249 22 Y HN 0.208 nan 8.280 nan 0.000 0.468 23 T N 3.454 117.920 114.554 -0.147 0.000 2.797 23 T HA 0.551 4.901 4.350 0.000 0.000 0.279 23 T C -1.290 173.204 174.700 -0.343 0.000 0.991 23 T CA -0.557 61.473 62.100 -0.118 0.000 0.979 23 T CB 0.204 69.017 68.868 -0.092 0.000 0.943 23 T HN 0.226 nan 8.240 nan 0.000 0.444 24 F N 1.641 121.562 119.950 -0.048 0.000 2.467 24 F HA 0.475 5.002 4.527 0.000 0.000 0.336 24 F C 0.234 175.879 175.800 -0.259 0.000 1.123 24 F CA -1.117 56.814 58.000 -0.116 0.000 0.964 24 F CB 1.301 40.254 39.000 -0.079 0.000 1.136 24 F HN 0.199 nan 8.300 nan 0.000 0.447 25 V N 4.757 124.484 119.914 -0.310 0.000 2.655 25 V HA 0.129 4.249 4.120 0.000 0.000 0.300 25 V C -2.129 173.461 176.094 -0.840 0.000 1.044 25 V CA -1.387 60.502 62.300 -0.686 0.000 1.095 25 V CB 0.547 31.644 31.823 -1.210 0.000 0.952 25 V HN 0.482 nan 8.190 nan 0.000 0.485 26 P HA 0.180 nan 4.420 nan 0.000 0.280 26 P C -0.940 176.158 177.300 -0.335 0.000 1.300 26 P CA -0.151 62.750 63.100 -0.333 0.000 0.785 26 P CB 0.228 31.824 31.700 -0.173 0.000 0.874 27 W N 4.133 125.459 121.300 0.045 0.000 2.375 27 W HA 0.558 5.218 4.660 0.000 0.000 0.336 27 W C -0.157 176.387 176.519 0.041 0.000 1.160 27 W CA -0.772 56.606 57.345 0.055 0.000 1.266 27 W CB 0.839 30.348 29.460 0.081 0.000 1.195 27 W HN 0.171 nan 8.180 nan 0.000 0.599 28 L N 3.030 124.479 121.223 0.377 0.000 2.401 28 L HA 0.494 4.834 4.340 0.000 0.000 0.266 28 L C -1.017 175.955 176.870 0.170 0.000 0.991 28 L CA -1.070 53.895 54.840 0.208 0.000 0.818 28 L CB 1.514 43.671 42.059 0.163 0.000 1.321 28 L HN 0.341 nan 8.230 nan 0.000 0.413 29 L N 2.736 124.018 121.223 0.098 0.000 2.462 29 L HA 0.251 4.591 4.340 0.000 0.000 0.272 29 L C 1.027 177.935 176.870 0.064 0.000 1.166 29 L CA 1.128 55.994 54.840 0.042 0.000 0.880 29 L CB 1.124 43.195 42.059 0.020 0.000 1.142 29 L HN 0.860 nan 8.230 nan 0.000 0.473 30 S N 4.892 120.616 115.700 0.040 0.000 2.398 30 S HA 0.276 4.746 4.470 0.000 0.000 0.220 30 S C -0.006 174.721 174.600 0.212 0.000 1.046 30 S CA 0.536 58.808 58.200 0.121 0.000 0.953 30 S CB -0.043 63.235 63.200 0.131 0.000 0.856 30 S HN 0.700 nan 8.310 nan 0.000 0.506 31 F N 0.011 119.967 119.950 0.011 0.000 2.725 31 F HA 0.666 5.193 4.527 0.000 0.000 0.309 31 F C -1.353 174.447 175.800 -0.000 0.000 1.132 31 F CA -1.161 56.844 58.000 0.008 0.000 0.957 31 F CB 1.023 40.029 39.000 0.010 0.000 1.286 31 F HN -0.033 nan 8.300 nan 0.000 0.440 32 K N 3.229 123.686 120.400 0.095 0.000 2.397 32 K HA 0.633 4.953 4.320 0.000 0.000 0.253 32 K C -1.687 175.032 176.600 0.198 0.000 0.932 32 K CA -0.871 55.408 56.287 -0.014 0.000 0.795 32 K CB 2.109 34.593 32.500 -0.026 0.000 1.159 32 K HN 1.017 nan 8.250 nan 0.000 0.424 33 R N 3.011 123.624 120.500 0.189 0.000 2.502 33 R HA 0.462 4.803 4.340 0.000 0.000 0.300 33 R C -0.490 175.882 176.300 0.120 0.000 0.984 33 R CA 0.347 56.570 56.100 0.206 0.000 0.882 33 R CB 1.397 31.890 30.300 0.322 0.000 1.180 33 R HN 0.931 nan 8.270 nan 0.000 0.444 34 G N 1.573 110.424 108.800 0.084 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 -0.000 45.137 45.100 0.063 0.000 0.898 34 G HN 0.797 nan 8.290 nan 0.000 0.551 35 S N -1.602 114.126 115.700 0.046 0.000 2.589 35 S HA 0.557 5.027 4.470 0.000 0.000 0.235 35 S C 2.310 176.936 174.600 0.044 0.000 1.051 35 S CA 1.253 59.474 58.200 0.036 0.000 0.978 35 S CB 0.564 63.783 63.200 0.031 0.000 0.929 35 S HN 2.188 nan 8.310 nan 0.000 0.523 36 A N 1.550 124.416 122.820 0.076 0.000 2.024 36 A HA 0.326 4.646 4.320 0.000 0.000 0.220 36 A C 0.776 178.415 177.584 0.092 0.000 1.164 36 A CA 0.795 52.907 52.037 0.125 0.000 0.643 36 A CB -0.465 18.665 19.000 0.216 0.000 0.806 36 A HN 0.579 nan 8.150 nan 0.000 0.451 37 L N -0.955 120.292 121.223 0.039 0.000 2.381 37 L HA 0.593 4.933 4.340 0.000 0.000 0.268 37 L C -0.535 176.291 176.870 -0.072 0.000 0.997 37 L CA -0.512 54.299 54.840 -0.050 0.000 0.818 37 L CB 2.182 44.192 42.059 -0.081 0.000 1.310 37 L HN 0.177 nan 8.230 nan 0.000 0.416 38 E N 0.822 120.963 120.200 -0.098 0.000 2.393 38 E HA 0.350 4.700 4.350 0.000 0.000 0.273 38 E C -1.478 175.058 176.600 -0.106 0.000 0.918 38 E CA -0.870 55.479 56.400 -0.085 0.000 0.773 38 E CB 2.841 32.507 29.700 -0.056 0.000 1.275 38 E HN 0.613 nan 8.360 nan 0.000 0.451 39 E N 1.748 121.898 120.200 -0.084 0.000 2.231 39 E HA 0.460 4.810 4.350 0.000 0.000 0.277 39 E C -0.759 175.817 176.600 -0.039 0.000 0.999 39 E CA -0.839 55.517 56.400 -0.072 0.000 0.827 39 E CB 1.935 31.602 29.700 -0.055 0.000 1.101 39 E HN 0.162 nan 8.360 nan 0.000 0.393 40 K N 2.916 123.300 120.400 -0.027 0.000 2.656 40 K HA 0.077 4.397 4.320 0.000 0.000 0.253 40 K C -1.096 175.501 176.600 -0.005 0.000 1.002 40 K CA -0.407 55.868 56.287 -0.019 0.000 0.880 40 K CB 0.988 33.467 32.500 -0.035 0.000 1.232 40 K HN 0.750 nan 8.250 nan 0.000 0.456 41 E N 3.286 123.487 120.200 0.001 0.000 2.228 41 E HA -0.357 3.993 4.350 0.000 0.000 0.213 41 E C -0.314 176.300 176.600 0.023 0.000 1.282 41 E CA 0.881 57.281 56.400 -0.001 0.000 0.707 41 E CB -1.304 28.379 29.700 -0.028 0.000 1.150 41 E HN 0.954 nan 8.360 nan 0.000 0.362 42 N N -0.843 117.906 118.700 0.081 0.000 2.800 42 N HA -0.221 4.519 4.740 0.000 0.000 0.250 42 N C -0.560 175.103 175.510 0.254 0.000 1.078 42 N CA 1.746 54.914 53.050 0.196 0.000 0.804 42 N CB -0.124 38.444 38.487 0.135 0.000 1.135 42 N HN 0.356 nan 8.380 nan 0.000 0.565 43 K N 0.050 120.525 120.400 0.126 0.000 2.409 43 K HA 0.618 4.938 4.320 0.000 0.000 0.252 43 K C -0.375 176.227 176.600 0.003 0.000 1.036 43 K CA -0.690 55.662 56.287 0.108 0.000 0.871 43 K CB 1.536 34.065 32.500 0.048 0.000 1.374 43 K HN 0.009 nan 8.250 nan 0.000 0.459 44 I N 2.550 123.090 120.570 -0.050 0.000 2.339 44 I HA 0.202 4.372 4.170 0.000 0.000 0.290 44 I C -0.944 175.074 176.117 -0.164 0.000 0.994 44 I CA -0.903 60.288 61.300 -0.182 0.000 1.191 44 I CB 1.167 38.946 38.000 -0.368 0.000 1.343 44 I HN 0.253 nan 8.210 nan 0.000 0.458 45 L N 8.591 129.725 121.223 -0.148 0.000 2.275 45 L HA 0.454 4.794 4.340 0.000 0.000 0.288 45 L C -0.423 176.347 176.870 -0.167 0.000 1.046 45 L CA -0.212 54.546 54.840 -0.137 0.000 0.805 45 L CB 1.496 43.499 42.059 -0.093 0.000 1.193 45 L HN 0.276 nan 8.230 nan 0.000 0.426 46 V N 6.529 126.326 119.914 -0.195 0.000 2.461 46 V HA 0.336 4.456 4.120 0.000 0.000 0.275 46 V C 0.731 176.764 176.094 -0.101 0.000 1.047 46 V CA -0.475 61.697 62.300 -0.214 0.000 0.955 46 V CB 0.923 32.556 31.823 -0.315 0.000 0.988 46 V HN 0.776 nan 8.190 nan 0.000 0.471 47 K N 2.752 123.130 120.400 -0.037 0.000 2.360 47 K HA 0.342 4.662 4.320 0.000 0.000 0.196 47 K C 0.142 176.763 176.600 0.034 0.000 1.049 47 K CA 0.200 56.484 56.287 -0.005 0.000 1.049 47 K CB 0.959 33.460 32.500 0.002 0.000 0.881 47 K HN 0.698 nan 8.250 nan 0.000 0.542 48 E N 1.066 121.321 120.200 0.092 0.000 2.278 48 E HA 0.102 4.453 4.350 0.000 0.000 0.272 48 E C -0.889 175.831 176.600 0.200 0.000 0.890 48 E CA -0.420 56.052 56.400 0.121 0.000 0.770 48 E CB 2.084 31.857 29.700 0.122 0.000 1.212 48 E HN 0.029 nan 8.360 nan 0.000 0.415 49 T N 0.395 115.023 114.554 0.124 0.000 2.898 49 T HA 0.688 5.038 4.350 0.000 0.000 0.301 49 T C 0.562 175.342 174.700 0.133 0.000 1.049 49 T CA 0.462 62.646 62.100 0.140 0.000 1.095 49 T CB 1.164 70.063 68.868 0.052 0.000 0.976 49 T HN 0.684 nan 8.240 nan 0.000 0.539 50 G N 1.072 109.953 108.800 0.136 0.000 2.344 50 G HA2 0.335 4.295 3.960 0.000 0.000 0.282 50 G HA3 0.335 4.295 3.960 0.000 0.000 0.282 50 G C -2.073 172.717 174.900 -0.184 0.000 1.281 50 G CA -1.050 44.013 45.100 -0.062 0.000 0.877 50 G HN 0.717 nan 8.290 nan 0.000 0.494 51 Y N -0.069 120.132 120.300 -0.165 0.000 2.328 51 Y HA 0.732 5.282 4.550 0.000 0.000 0.337 51 Y C -0.240 175.522 175.900 -0.229 0.000 1.008 51 Y CA -0.177 57.901 58.100 -0.036 0.000 1.129 51 Y CB 1.474 39.934 38.460 -0.000 0.000 1.185 51 Y HN 0.363 nan 8.280 nan 0.000 0.476 52 F N 3.015 123.089 119.950 0.205 0.000 2.546 52 F HA 0.390 4.917 4.527 0.000 0.000 0.320 52 F C -0.766 175.193 175.800 0.265 0.000 1.076 52 F CA -1.411 56.704 58.000 0.192 0.000 0.928 52 F CB 1.272 40.325 39.000 0.088 0.000 1.189 52 F HN 0.276 nan 8.300 nan 0.000 0.465 53 F N 4.349 124.484 119.950 0.309 0.000 2.405 53 F HA 0.693 5.220 4.527 0.000 0.000 0.355 53 F C -0.857 175.108 175.800 0.274 0.000 1.121 53 F CA -1.032 57.117 58.000 0.249 0.000 1.112 53 F CB 0.279 39.400 39.000 0.202 0.000 1.126 53 F HN 0.256 nan 8.300 nan 0.000 0.481 54 I N 7.965 128.338 120.570 -0.329 0.000 2.474 54 I HA 0.383 4.553 4.170 0.000 0.000 0.294 54 I C -1.177 174.664 176.117 -0.460 0.000 1.005 54 I CA -1.010 60.122 61.300 -0.280 0.000 1.113 54 I CB 1.595 39.615 38.000 0.034 0.000 1.289 54 I HN 0.626 nan 8.210 nan 0.000 0.436 55 Y N 3.174 123.267 120.300 -0.345 0.000 2.588 55 Y HA 0.965 5.515 4.550 0.000 0.000 0.343 55 Y C -0.449 175.438 175.900 -0.022 0.000 1.065 55 Y CA -1.254 56.653 58.100 -0.321 0.000 1.038 55 Y CB 1.845 40.155 38.460 -0.250 0.000 1.297 55 Y HN 0.621 nan 8.280 nan 0.000 0.467 56 G N 0.971 109.747 108.800 -0.039 0.000 2.703 56 G HA2 0.494 4.454 3.960 0.000 0.000 0.294 56 G HA3 0.494 4.454 3.960 0.000 0.000 0.294 56 G C -2.597 172.211 174.900 -0.153 0.000 1.451 56 G CA -0.967 44.139 45.100 0.011 0.000 0.869 56 G HN 0.876 nan 8.290 nan 0.000 0.516 57 Q N 0.047 119.608 119.800 -0.399 0.000 2.345 57 Q HA 0.715 5.055 4.340 0.000 0.000 0.275 57 Q C -1.846 173.849 176.000 -0.508 0.000 1.063 57 Q CA -0.734 54.816 55.803 -0.422 0.000 0.819 57 Q CB 3.009 31.362 28.738 -0.642 0.000 1.356 57 Q HN 0.551 nan 8.270 nan 0.000 0.418 58 V N 3.454 123.137 119.914 -0.385 0.000 2.760 58 V HA 0.421 4.541 4.120 0.000 0.000 0.309 58 V C -0.867 174.942 176.094 -0.475 0.000 1.077 58 V CA -0.828 61.153 62.300 -0.531 0.000 0.910 58 V CB 2.031 33.349 31.823 -0.842 0.000 1.008 58 V HN 0.805 nan 8.190 nan 0.000 0.424 59 L N 4.703 125.667 121.223 -0.432 0.000 2.262 59 L HA 0.560 4.900 4.340 0.000 0.000 0.288 59 L C -1.308 175.328 176.870 -0.389 0.000 1.035 59 L CA -0.384 54.299 54.840 -0.262 0.000 0.820 59 L CB 0.646 42.638 42.059 -0.111 0.000 1.204 59 L HN 0.645 nan 8.230 nan 0.000 0.424 60 Y N 2.154 122.447 120.300 -0.011 0.000 2.313 60 Y HA 0.231 4.781 4.550 0.000 0.000 0.332 60 Y C 1.220 177.111 175.900 -0.016 0.000 1.071 60 Y CA -0.429 57.657 58.100 -0.022 0.000 1.169 60 Y CB 1.612 40.058 38.460 -0.023 0.000 1.192 60 Y HN 0.560 nan 8.280 nan 0.000 0.487 61 T N -2.028 112.588 114.554 0.104 0.000 3.442 61 T HA 0.148 4.498 4.350 0.000 0.000 0.295 61 T C -0.730 174.005 174.700 0.058 0.000 1.007 61 T CA -0.592 61.544 62.100 0.061 0.000 0.962 61 T CB -0.192 68.689 68.868 0.022 0.000 1.187 61 T HN 0.489 nan 8.240 nan 0.000 0.490 62 D N 2.177 122.628 120.400 0.085 0.000 2.192 62 D HA 0.241 4.881 4.640 0.000 0.000 0.246 62 D C 0.614 176.931 176.300 0.029 0.000 1.042 62 D CA -0.621 53.410 54.000 0.052 0.000 0.847 62 D CB 1.919 42.757 40.800 0.063 0.000 1.186 62 D HN 0.443 nan 8.370 nan 0.000 0.461 63 K N 1.214 121.627 120.400 0.022 0.000 2.520 63 K HA 0.117 4.437 4.320 0.000 0.000 0.205 63 K C 0.332 176.951 176.600 0.032 0.000 1.035 63 K CA -0.232 56.070 56.287 0.024 0.000 1.188 63 K CB -0.210 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 2.126 116.684 114.554 0.007 0.000 3.650 64 T HA -0.109 4.241 4.350 0.000 0.000 0.254 64 T C 0.112 174.849 174.700 0.061 0.000 1.130 64 T CA 0.715 62.834 62.100 0.031 0.000 0.984 64 T CB -1.239 67.610 68.868 -0.032 0.000 1.039 64 T HN 0.697 nan 8.240 nan 0.000 0.586 65 Y N -1.421 118.854 120.300 -0.042 0.000 3.049 65 Y HA -0.407 4.143 4.550 0.000 0.000 0.478 65 Y C -0.074 175.788 175.900 -0.063 0.000 1.177 65 Y CA 0.815 58.888 58.100 -0.045 0.000 2.663 65 Y CB -1.684 36.752 38.460 -0.040 0.000 0.854 65 Y HN 0.459 nan 8.280 nan 0.000 0.525 66 A N 1.728 123.968 122.820 -0.966 0.000 2.456 66 A HA 0.747 5.067 4.320 0.000 0.000 0.288 66 A C -0.626 176.583 177.584 -0.625 0.000 1.042 66 A CA -0.331 51.189 52.037 -0.861 0.000 0.738 66 A CB 1.098 19.354 19.000 -1.239 0.000 1.266 66 A HN 0.332 nan 8.150 nan 0.000 0.407 67 M N 1.043 120.321 119.600 -0.536 0.000 2.690 67 M HA 0.880 5.360 4.480 0.000 0.000 0.302 67 M C 0.342 176.174 176.300 -0.781 0.000 1.234 67 M CA -0.198 54.688 55.300 -0.689 0.000 0.853 67 M CB 1.865 33.927 32.600 -0.896 0.000 1.748 67 M HN 1.520 nan 8.290 nan 0.000 0.469 68 G N 0.338 108.650 108.800 -0.813 0.000 2.313 68 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 68 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 68 G C -1.858 173.038 174.900 -0.006 0.000 1.356 68 G CA -0.762 44.093 45.100 -0.407 0.000 0.833 68 G HN 1.037 nan 8.290 nan 0.000 0.552 69 H N -1.579 117.501 119.070 0.016 0.000 2.977 69 H HA 0.804 5.360 4.556 0.000 0.000 0.350 69 H C -1.395 173.927 175.328 -0.010 0.000 1.238 69 H CA -1.076 54.985 56.048 0.021 0.000 1.124 69 H CB 1.581 31.377 29.762 0.057 0.000 1.866 69 H HN 0.593 nan 8.280 nan 0.000 0.550 70 L N 1.433 122.703 121.223 0.078 0.000 2.381 70 L HA 0.513 4.853 4.340 0.000 0.000 0.268 70 L C -0.304 176.585 176.870 0.032 0.000 0.997 70 L CA -0.909 53.941 54.840 0.017 0.000 0.818 70 L CB 2.410 44.480 42.059 0.019 0.000 1.310 70 L HN 0.427 nan 8.230 nan 0.000 0.416 71 I N 2.632 123.226 120.570 0.040 0.000 2.330 71 I HA 0.315 4.485 4.170 0.000 0.000 0.289 71 I C -0.326 175.794 176.117 0.004 0.000 1.001 71 I CA -0.226 61.107 61.300 0.054 0.000 1.193 71 I CB 1.431 39.565 38.000 0.224 0.000 1.345 71 I HN 0.645 nan 8.210 nan 0.000 0.461 72 Q N 5.995 125.801 119.800 0.010 0.000 2.351 72 Q HA 0.586 4.926 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 -1.010 54.780 55.803 -0.022 0.000 0.843 72 Q CB 3.119 31.846 28.738 -0.018 0.000 1.367 72 Q HN 0.481 nan 8.270 nan 0.000 0.449 73 R N 1.339 121.809 120.500 -0.049 0.000 2.437 73 R HA 0.326 4.666 4.340 0.000 0.000 0.310 73 R C -1.149 175.120 176.300 -0.052 0.000 0.955 73 R CA -0.524 55.543 56.100 -0.056 0.000 0.851 73 R CB 0.983 31.235 30.300 -0.079 0.000 1.161 73 R HN 0.477 nan 8.270 nan 0.000 0.446 74 K N 4.167 124.535 120.400 -0.053 0.000 2.292 74 K HA 0.202 4.522 4.320 0.000 0.000 0.270 74 K C -0.582 175.982 176.600 -0.061 0.000 1.062 74 K CA -0.421 55.835 56.287 -0.052 0.000 0.916 74 K CB 1.447 33.915 32.500 -0.053 0.000 1.166 74 K HN 0.377 nan 8.250 nan 0.000 0.458 75 K N 1.729 122.101 120.400 -0.047 0.000 2.412 75 K HA -0.003 4.317 4.320 0.000 0.000 0.281 75 K C 1.203 177.770 176.600 -0.055 0.000 1.027 75 K CA -0.302 55.959 56.287 -0.043 0.000 0.989 75 K CB 0.878 33.379 32.500 0.001 0.000 0.935 75 K HN 0.282 nan 8.250 nan 0.000 0.475 76 V N 1.269 121.118 119.914 -0.108 0.000 2.591 76 V HA -0.119 4.001 4.120 0.000 0.000 0.249 76 V C 0.632 176.733 176.094 0.012 0.000 1.053 76 V CA 0.906 63.134 62.300 -0.121 0.000 1.068 76 V CB -0.779 30.864 31.823 -0.299 0.000 0.689 76 V HN 0.676 nan 8.190 nan 0.000 0.462 77 H N -0.497 118.541 119.070 -0.055 0.000 2.481 77 H HA 0.699 5.255 4.556 0.000 0.000 0.333 77 H C -1.139 174.109 175.328 -0.133 0.000 1.066 77 H CA -0.799 55.174 56.048 -0.126 0.000 1.209 77 H CB 2.124 31.864 29.762 -0.037 0.000 1.445 77 H HN 0.085 nan 8.280 nan 0.000 0.488 78 V N 4.185 123.986 119.914 -0.190 0.000 2.735 78 V HA 0.352 4.472 4.120 0.000 0.000 0.310 78 V C -0.837 175.021 176.094 -0.394 0.000 1.061 78 V CA -0.847 61.373 62.300 -0.133 0.000 0.913 78 V CB 1.527 33.307 31.823 -0.071 0.000 1.005 78 V HN 0.532 nan 8.190 nan 0.000 0.428 79 F N 1.458 121.416 119.950 0.012 0.000 2.546 79 F HA 0.783 5.310 4.527 0.000 0.000 0.320 79 F C 1.189 176.989 175.800 -0.000 0.000 1.076 79 F CA 0.432 58.433 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 2.208 111.105 108.800 0.162 0.000 2.702 80 G HA2 -0.397 3.563 3.960 0.000 0.000 0.342 80 G HA3 -0.397 3.563 3.960 0.000 0.000 0.342 80 G C 0.559 175.494 174.900 0.058 0.000 1.258 80 G CA 0.965 46.122 45.100 0.094 0.000 0.990 80 G HN 0.889 nan 8.290 nan 0.000 0.548 81 D N 1.701 122.134 120.400 0.055 0.000 2.427 81 D HA 0.216 4.857 4.640 0.000 0.000 0.224 81 D C 0.622 176.945 176.300 0.039 0.000 1.157 81 D CA 0.310 54.332 54.000 0.036 0.000 0.828 81 D CB -0.305 40.511 40.800 0.027 0.000 0.974 81 D HN 0.698 nan 8.370 nan 0.000 0.498 82 E N 0.024 120.259 120.200 0.059 0.000 2.422 82 E HA 0.162 4.513 4.350 0.000 0.000 0.260 82 E C -0.391 176.229 176.600 0.033 0.000 1.108 82 E CA -0.498 55.936 56.400 0.057 0.000 0.943 82 E CB 0.928 30.687 29.700 0.098 0.000 0.961 82 E HN 0.088 nan 8.360 nan 0.000 0.443 83 L N 1.593 122.831 121.223 0.024 0.000 2.312 83 L HA 0.041 4.382 4.340 0.000 0.000 0.281 83 L C 1.275 178.149 176.870 0.007 0.000 1.070 83 L CA 0.487 55.333 54.840 0.009 0.000 0.805 83 L CB 1.498 43.559 42.059 0.003 0.000 1.174 83 L HN 0.592 nan 8.230 nan 0.000 0.434 84 S N 2.417 118.115 115.700 -0.004 0.000 2.527 84 S HA 0.121 4.591 4.470 0.000 0.000 0.222 84 S C 0.474 175.061 174.600 -0.021 0.000 0.985 84 S CA 0.011 58.205 58.200 -0.010 0.000 0.921 84 S CB 0.122 63.310 63.200 -0.019 0.000 0.772 84 S HN 0.373 nan 8.310 nan 0.000 0.529 85 L N 2.972 124.181 121.223 -0.024 0.000 2.294 85 L HA 0.596 4.936 4.340 0.000 0.000 0.283 85 L C -1.381 175.468 176.870 -0.035 0.000 1.015 85 L CA -0.463 54.356 54.840 -0.034 0.000 0.831 85 L CB 1.443 43.478 42.059 -0.040 0.000 1.217 85 L HN 0.051 nan 8.230 nan 0.000 0.420 86 V N 3.728 123.615 119.914 -0.046 0.000 2.459 86 V HA 0.347 4.467 4.120 0.000 0.000 0.295 86 V C 0.456 176.499 176.094 -0.085 0.000 1.029 86 V CA -0.586 61.678 62.300 -0.059 0.000 0.874 86 V CB 2.003 33.787 31.823 -0.065 0.000 0.985 86 V HN 0.823 nan 8.190 nan 0.000 0.438 87 T N 5.227 119.728 114.554 -0.088 0.000 2.738 87 T HA 0.348 4.698 4.350 0.000 0.000 0.298 87 T C 0.840 175.419 174.700 -0.201 0.000 0.962 87 T CA -0.480 61.554 62.100 -0.110 0.000 0.972 87 T CB 0.519 69.351 68.868 -0.060 0.000 0.928 87 T HN 0.277 nan 8.240 nan 0.000 0.474 88 L N 4.509 125.525 121.223 -0.344 0.000 2.007 88 L HA 0.383 4.723 4.340 0.000 0.000 0.205 88 L C 0.370 176.658 176.870 -0.970 0.000 1.073 88 L CA 1.508 55.880 54.840 -0.780 0.000 0.744 88 L CB -0.776 40.620 42.059 -1.104 0.000 0.898 88 L HN 0.729 nan 8.230 nan 0.000 0.435 89 F N -1.171 118.769 119.950 -0.017 0.000 2.565 89 F HA 0.594 5.121 4.527 0.000 0.000 0.313 89 F C 0.202 175.958 175.800 -0.073 0.000 1.091 89 F CA -1.056 56.921 58.000 -0.038 0.000 0.915 89 F CB 1.465 40.438 39.000 -0.045 0.000 1.208 89 F HN -0.104 nan 8.300 nan 0.000 0.453 90 R N 1.334 121.874 120.500 0.066 0.000 2.698 90 R HA 0.912 5.252 4.340 0.000 0.000 0.275 90 R C -1.699 174.538 176.300 -0.104 0.000 1.001 90 R CA -0.695 55.369 56.100 -0.060 0.000 0.896 90 R CB 1.795 32.062 30.300 -0.055 0.000 1.218 90 R HN 0.956 nan 8.270 nan 0.000 0.462 91 c N 1.057 119.519 118.600 -0.230 0.000 3.080 91 c HA 0.866 5.436 4.570 0.000 0.000 0.307 91 c C -0.555 173.416 174.090 -0.198 0.000 1.311 91 c CA -0.929 55.287 56.329 -0.188 0.000 1.533 91 c CB 0.746 43.150 42.510 -0.176 0.000 1.970 91 c HN 0.883 nan 8.230 nan 0.000 0.467 92 I N 1.300 121.783 120.570 -0.145 0.000 2.686 92 I HA 0.491 4.662 4.170 0.000 0.000 0.295 92 I C -1.106 174.928 176.117 -0.138 0.000 1.114 92 I CA -0.373 60.820 61.300 -0.178 0.000 1.038 92 I CB 2.089 39.995 38.000 -0.157 0.000 1.238 92 I HN 0.610 nan 8.210 nan 0.000 0.420 93 Q N 4.031 123.716 119.800 -0.191 0.000 2.285 93 Q HA 0.422 4.762 4.340 0.000 0.000 0.269 93 Q C -1.169 174.737 176.000 -0.157 0.000 1.030 93 Q CA -0.753 54.977 55.803 -0.122 0.000 0.788 93 Q CB 2.752 31.449 28.738 -0.068 0.000 1.266 93 Q HN 0.500 nan 8.270 nan 0.000 0.438 94 N N 2.344 120.990 118.700 -0.091 0.000 2.518 94 N HA 0.268 5.008 4.740 0.000 0.000 0.266 94 N C -0.284 175.194 175.510 -0.053 0.000 1.196 94 N CA 0.184 53.189 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 0.385 nan 8.380 nan 0.000 0.450 95 M N 2.065 121.636 119.600 -0.049 0.000 2.436 95 M HA 0.493 4.973 4.480 0.000 0.000 0.331 95 M C -2.154 174.159 176.300 0.022 0.000 1.135 95 M CA -2.276 53.015 55.300 -0.015 0.000 0.987 95 M CB 0.796 33.375 32.600 -0.035 0.000 1.687 95 M HN 0.191 nan 8.290 nan 0.000 0.445 96 P HA 0.342 nan 4.420 nan 0.000 0.278 96 P C 0.217 177.536 177.300 0.031 0.000 1.258 96 P CA -0.346 62.771 63.100 0.030 0.000 0.811 96 P CB 1.143 32.859 31.700 0.026 0.000 1.063 97 E N -0.440 119.778 120.200 0.029 0.000 2.170 97 E HA -0.104 4.246 4.350 0.000 0.000 0.191 97 E C 1.391 178.004 176.600 0.022 0.000 0.981 97 E CA 1.414 57.830 56.400 0.027 0.000 0.830 97 E CB -0.226 29.487 29.700 0.023 0.000 0.775 97 E HN 0.625 nan 8.360 nan 0.000 0.470 98 T N -1.196 113.370 114.554 0.020 0.000 2.673 98 T HA -0.005 4.346 4.350 0.000 0.000 0.248 98 T C 0.958 175.669 174.700 0.019 0.000 1.080 98 T CA 0.497 62.608 62.100 0.018 0.000 1.203 98 T CB -0.195 68.683 68.868 0.016 0.000 0.893 98 T HN 0.045 nan 8.240 nan 0.000 0.404 99 L N 2.764 123.999 121.223 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 0.028 0.000 1.141 99 L CA -2.193 52.660 54.840 0.022 0.000 0.973 99 L CB 1.138 43.209 42.059 0.020 0.000 1.319 99 L HN 0.155 nan 8.230 nan 0.000 0.455 100 P HA -0.019 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 0.493 63.617 63.100 0.040 0.000 0.780 100 P CB 0.218 31.943 31.700 0.041 0.000 0.772 101 N N 3.178 121.911 118.700 0.054 0.000 2.824 101 N HA 0.149 4.889 4.740 0.000 0.000 0.224 101 N C -1.299 174.254 175.510 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 0.042 0.000 1.395 101 N HN 0.279 nan 8.380 nan 0.000 0.548 102 N N 0.792 119.556 118.700 0.107 0.000 2.352 102 N HA 0.300 5.040 4.740 0.000 0.000 0.291 102 N C -0.642 174.981 175.510 0.190 0.000 1.040 102 N CA -0.295 52.832 53.050 0.128 0.000 0.864 102 N CB 2.108 40.664 38.487 0.116 0.000 1.440 102 N HN 0.297 nan 8.380 nan 0.000 0.483 103 S N -0.027 115.762 115.700 0.149 0.000 2.509 103 S HA 0.597 5.067 4.470 0.000 0.000 0.297 103 S C -0.229 174.494 174.600 0.205 0.000 1.118 103 S CA -0.747 57.541 58.200 0.147 0.000 1.074 103 S CB 1.522 64.772 63.200 0.084 0.000 1.038 103 S HN 0.582 nan 8.310 nan 0.000 0.498 104 c N 4.225 122.994 118.600 0.282 0.000 2.396 104 c HA 0.728 5.298 4.570 0.000 0.000 0.321 104 c C -1.041 173.242 174.090 0.322 0.000 1.233 104 c CA -0.706 55.790 56.329 0.278 0.000 1.440 104 c CB -0.184 42.472 42.510 0.243 0.000 2.110 104 c HN 0.987 nan 8.230 nan 0.000 0.473 105 Y N 4.496 124.877 120.300 0.136 0.000 2.409 105 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 105 Y C -0.071 175.894 175.900 0.109 0.000 1.033 105 Y CA 0.147 58.328 58.100 0.134 0.000 1.094 105 Y CB 1.553 40.091 38.460 0.130 0.000 1.210 105 Y HN 0.779 nan 8.280 nan 0.000 0.456 106 S N 3.757 119.200 115.700 -0.428 0.000 2.541 106 S HA 0.916 5.386 4.470 0.000 0.000 0.271 106 S C -1.706 172.571 174.600 -0.538 0.000 1.133 106 S CA -0.024 58.003 58.200 -0.289 0.000 0.876 106 S CB 1.165 64.282 63.200 -0.138 0.000 1.105 106 S HN 1.234 nan 8.310 nan 0.000 0.470 107 A N 1.782 124.342 122.820 -0.433 0.000 2.612 107 A HA 0.990 5.310 4.320 0.000 0.000 0.293 107 A C -0.147 176.915 177.584 -0.871 0.000 1.075 107 A CA -0.149 51.514 52.037 -0.625 0.000 0.680 107 A CB 1.072 19.848 19.000 -0.374 0.000 1.279 107 A HN 1.677 nan 8.150 nan 0.000 0.411 108 G N -0.704 107.369 108.800 -1.212 0.000 2.488 108 G HA2 0.577 4.538 3.960 0.000 0.000 0.301 108 G HA3 0.577 4.538 3.960 0.000 0.000 0.301 108 G C -1.660 173.130 174.900 -0.183 0.000 1.339 108 G CA -0.530 44.036 45.100 -0.890 0.000 0.803 108 G HN 0.820 nan 8.290 nan 0.000 0.482 109 I N 0.453 121.182 120.570 0.265 0.000 2.493 109 I HA 0.728 4.898 4.170 0.000 0.000 0.298 109 I C 0.317 176.718 176.117 0.475 0.000 0.998 109 I CA -0.788 60.752 61.300 0.401 0.000 1.137 109 I CB 2.024 40.242 38.000 0.363 0.000 1.310 109 I HN 0.811 nan 8.210 nan 0.000 0.445 110 A N 4.799 127.868 122.820 0.415 0.000 2.594 110 A HA 0.587 4.907 4.320 0.000 0.000 0.295 110 A C -1.186 176.510 177.584 0.187 0.000 1.071 110 A CA -0.771 51.435 52.037 0.282 0.000 0.685 110 A CB 1.782 20.891 19.000 0.182 0.000 1.285 110 A HN 0.689 nan 8.150 nan 0.000 0.405 111 K N 1.540 121.936 120.400 -0.006 0.000 2.201 111 K HA 0.708 5.028 4.320 0.000 0.000 0.278 111 K C -1.280 175.270 176.600 -0.084 0.000 1.027 111 K CA -0.212 55.908 56.287 -0.278 0.000 0.909 111 K CB 0.394 32.584 32.500 -0.516 0.000 1.062 111 K HN 0.605 nan 8.250 nan 0.000 0.465 112 L N 2.915 124.140 121.223 0.004 0.000 2.333 112 L HA 0.507 4.847 4.340 0.000 0.000 0.263 112 L C -0.381 176.482 176.870 -0.012 0.000 1.014 112 L CA -1.032 53.782 54.840 -0.043 0.000 0.820 112 L CB 2.218 44.151 42.059 -0.209 0.000 1.352 112 L HN 0.700 nan 8.230 nan 0.000 0.421 113 E N 0.233 120.390 120.200 -0.072 0.000 2.263 113 E HA 0.315 4.665 4.350 0.000 0.000 0.264 113 E C -1.161 175.379 176.600 -0.101 0.000 0.923 113 E CA -0.957 55.402 56.400 -0.067 0.000 0.802 113 E CB 2.028 31.662 29.700 -0.110 0.000 1.228 113 E HN 0.450 nan 8.360 nan 0.000 0.417 114 E N 0.147 120.304 120.200 -0.072 0.000 2.652 114 E HA -0.012 4.338 4.350 0.000 0.000 0.255 114 E C 0.627 177.147 176.600 -0.133 0.000 0.952 114 E CA 1.238 57.594 56.400 -0.074 0.000 0.947 114 E CB 0.253 29.928 29.700 -0.042 0.000 0.912 114 E HN 0.850 nan 8.360 nan 0.000 0.489 115 G N 3.772 112.501 108.800 -0.119 0.000 2.234 115 G HA2 -0.210 3.750 3.960 0.000 0.000 0.235 115 G HA3 -0.210 3.750 3.960 0.000 0.000 0.235 115 G C 0.037 174.856 174.900 -0.135 0.000 0.997 115 G CA -0.040 44.985 45.100 -0.125 0.000 0.623 115 G HN 0.566 nan 8.290 nan 0.000 0.514 116 D N 1.570 121.877 120.400 -0.155 0.000 2.382 116 D HA 0.526 5.166 4.640 0.000 0.000 0.240 116 D C 0.619 176.832 176.300 -0.144 0.000 1.146 116 D CA 0.504 54.416 54.000 -0.147 0.000 0.897 116 D CB 0.702 41.404 40.800 -0.163 0.000 1.197 116 D HN 0.575 nan 8.370 nan 0.000 0.432 117 E N 0.401 120.532 120.200 -0.115 0.000 2.288 117 E HA 0.529 4.879 4.350 0.000 0.000 0.268 117 E C -0.666 175.893 176.600 -0.070 0.000 0.885 117 E CA -0.748 55.594 56.400 -0.098 0.000 0.767 117 E CB 2.071 31.731 29.700 -0.067 0.000 1.220 117 E HN 0.196 nan 8.360 nan 0.000 0.427 118 L N 2.283 123.478 121.223 -0.045 0.000 2.346 118 L HA 0.472 4.812 4.340 0.000 0.000 0.274 118 L C -0.388 176.614 176.870 0.220 0.000 1.007 118 L CA -0.639 54.237 54.840 0.060 0.000 0.818 118 L CB 1.630 43.692 42.059 0.006 0.000 1.284 118 L HN 0.560 nan 8.230 nan 0.000 0.424 119 Q N 2.537 122.483 119.800 0.244 0.000 2.462 119 Q HA 0.565 4.905 4.340 0.000 0.000 0.285 119 Q C -1.884 174.079 176.000 -0.062 0.000 1.035 119 Q CA -0.967 54.959 55.803 0.206 0.000 0.799 119 Q CB 2.776 31.625 28.738 0.185 0.000 1.452 119 Q HN 0.387 nan 8.270 nan 0.000 0.404 120 L N 1.824 122.912 121.223 -0.224 0.000 2.298 120 L HA 0.854 5.194 4.340 0.000 0.000 0.284 120 L C -1.432 175.396 176.870 -0.070 0.000 1.013 120 L CA -0.113 54.523 54.840 -0.339 0.000 0.824 120 L CB 0.734 42.438 42.059 -0.591 0.000 1.221 120 L HN 0.933 nan 8.230 nan 0.000 0.418 121 A N 6.192 128.950 122.820 -0.103 0.000 2.374 121 A HA 0.816 5.136 4.320 0.000 0.000 0.317 121 A C -0.827 176.682 177.584 -0.125 0.000 1.094 121 A CA -0.558 51.297 52.037 -0.303 0.000 0.765 121 A CB 1.186 20.007 19.000 -0.298 0.000 1.268 121 A HN 0.658 nan 8.150 nan 0.000 0.438 122 I N 2.453 122.901 120.570 -0.203 0.000 2.382 122 I HA 0.301 4.471 4.170 0.000 0.000 0.285 122 I C -2.259 173.776 176.117 -0.135 0.000 1.007 122 I CA -2.050 59.210 61.300 -0.068 0.000 1.142 122 I CB 2.440 40.420 38.000 -0.034 0.000 1.289 122 I HN 0.354 nan 8.210 nan 0.000 0.453 123 P HA 0.167 nan 4.420 nan 0.000 0.232 123 P C -0.642 176.421 177.300 -0.395 0.000 1.738 123 P CA 0.233 63.026 63.100 -0.512 0.000 0.948 123 P CB -0.138 31.356 31.700 -0.344 0.000 1.943 124 R N 0.314 120.627 120.500 -0.311 0.000 2.604 124 R HA 0.159 4.499 4.340 0.000 0.000 0.270 124 R C 0.782 176.997 176.300 -0.140 0.000 1.052 124 R CA -0.656 55.327 56.100 -0.196 0.000 0.902 124 R CB 1.661 31.883 30.300 -0.129 0.000 1.233 124 R HN 0.109 nan 8.270 nan 0.000 0.455 125 E N 0.869 121.009 120.200 -0.099 0.000 2.077 125 E HA -0.160 4.190 4.350 0.000 0.000 0.193 125 E C -0.197 176.386 176.600 -0.029 0.000 0.989 125 E CA 1.353 57.723 56.400 -0.051 0.000 0.800 125 E CB 0.095 29.775 29.700 -0.034 0.000 0.746 125 E HN 0.366 nan 8.360 nan 0.000 0.452 126 N N -0.495 118.187 118.700 -0.030 0.000 2.733 126 N HA 0.231 4.971 4.740 0.000 0.000 0.271 126 N C -1.434 174.064 175.510 -0.019 0.000 1.720 126 N CA -0.154 52.885 53.050 -0.020 0.000 0.803 126 N CB 1.651 40.130 38.487 -0.012 0.000 1.208 126 N HN 0.056 nan 8.380 nan 0.000 0.498 127 A N 1.048 123.854 122.820 -0.024 0.000 2.580 127 A HA -0.026 4.294 4.320 0.000 0.000 0.244 127 A C 0.284 177.871 177.584 0.004 0.000 1.045 127 A CA 0.417 52.455 52.037 0.002 0.000 0.761 127 A CB 0.192 19.202 19.000 0.017 0.000 0.962 127 A HN 0.320 nan 8.150 nan 0.000 0.512 128 Q N 1.471 121.286 119.800 0.026 0.000 2.344 128 Q HA 0.473 4.814 4.340 0.000 0.000 0.253 128 Q C -0.881 175.127 176.000 0.014 0.000 1.050 128 Q CA 0.286 56.097 55.803 0.013 0.000 0.912 128 Q CB 0.725 29.476 28.738 0.021 0.000 1.258 128 Q HN 0.601 nan 8.270 nan 0.000 0.443 129 I N 0.358 120.899 120.570 -0.048 0.000 2.934 129 I HA 0.260 4.430 4.170 0.000 0.000 0.306 129 I C -0.164 175.881 176.117 -0.119 0.000 1.110 129 I CA -0.483 60.740 61.300 -0.129 0.000 1.019 129 I CB 2.306 40.186 38.000 -0.201 0.000 1.227 129 I HN 0.344 nan 8.210 nan 0.000 0.434 130 S N 3.691 119.306 115.700 -0.142 0.000 2.525 130 S HA 0.451 4.921 4.470 0.000 0.000 0.278 130 S C -0.024 174.515 174.600 -0.100 0.000 1.234 130 S CA -0.308 57.837 58.200 -0.091 0.000 1.058 130 S CB 0.457 63.620 63.200 -0.063 0.000 0.983 130 S HN 0.436 nan 8.310 nan 0.000 0.495 131 L N 4.070 125.252 121.223 -0.068 0.000 2.791 131 L HA 0.444 4.784 4.340 0.000 0.000 0.239 131 L C -0.166 176.704 176.870 -0.001 0.000 1.203 131 L CA 0.135 54.938 54.840 -0.062 0.000 1.002 131 L CB -0.242 41.773 42.059 -0.072 0.000 1.295 131 L HN 0.565 nan 8.230 nan 0.000 0.504 132 D N -0.562 119.851 120.400 0.022 0.000 2.350 132 D HA 0.200 4.840 4.640 0.000 0.000 0.249 132 D C 1.423 177.796 176.300 0.121 0.000 1.119 132 D CA 0.344 54.381 54.000 0.062 0.000 0.886 132 D CB 1.731 42.565 40.800 0.057 0.000 1.195 132 D HN 0.173 nan 8.370 nan 0.000 0.437 133 G N 1.866 110.749 108.800 0.138 0.000 2.479 133 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 133 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 133 G C 0.945 175.994 174.900 0.248 0.000 1.115 133 G CA 0.576 45.797 45.100 0.200 0.000 0.757 133 G HN 0.555 nan 8.290 nan 0.000 0.560 134 D N 0.411 120.931 120.400 0.200 0.000 2.348 134 D HA -0.049 4.591 4.640 0.000 0.000 0.211 134 D C 2.213 178.723 176.300 0.351 0.000 0.998 134 D CA 1.010 55.137 54.000 0.213 0.000 0.873 134 D CB -0.244 40.629 40.800 0.121 0.000 0.925 134 D HN 0.447 nan 8.370 nan 0.000 0.524 135 V N -2.061 118.037 119.914 0.306 0.000 3.455 135 V HA 0.273 4.394 4.120 0.000 0.000 0.250 135 V C 0.853 177.003 176.094 0.094 0.000 1.230 135 V CA 0.794 63.232 62.300 0.230 0.000 1.105 135 V CB -0.060 31.820 31.823 0.094 0.000 0.850 135 V HN 0.261 nan 8.190 nan 0.000 0.461 136 T N 1.004 115.638 114.554 0.133 0.000 2.847 136 T HA 0.758 5.108 4.350 0.000 0.000 0.291 136 T C -0.963 173.924 174.700 0.312 0.000 0.998 136 T CA -0.478 61.607 62.100 -0.026 0.000 0.967 136 T CB 1.171 69.970 68.868 -0.114 0.000 0.954 136 T HN 0.693 nan 8.240 nan 0.000 0.441 137 F N 1.701 121.844 119.950 0.322 0.000 2.685 137 F HA 0.937 5.464 4.527 0.000 0.000 0.315 137 F C -1.907 173.953 175.800 0.100 0.000 1.126 137 F CA -2.090 56.077 58.000 0.277 0.000 0.950 137 F CB 1.403 40.546 39.000 0.238 0.000 1.360 137 F HN 0.529 nan 8.300 nan 0.000 0.469 138 F N 0.639 120.422 119.950 -0.277 0.000 2.588 138 F HA 0.839 5.366 4.527 0.000 0.000 0.314 138 F C -0.697 174.722 175.800 -0.635 0.000 1.134 138 F CA -1.144 56.507 58.000 -0.582 0.000 0.961 138 F CB 1.855 40.189 39.000 -1.110 0.000 1.239 138 F HN 0.979 nan 8.300 nan 0.000 0.448 139 G N 2.285 110.359 108.800 -1.210 0.000 2.684 139 G HA2 0.861 4.821 3.960 0.000 0.000 0.290 139 G HA3 0.861 4.821 3.960 0.000 0.000 0.290 139 G C -2.363 171.790 174.900 -1.246 0.000 1.425 139 G CA -0.453 43.861 45.100 -1.310 0.000 0.822 139 G HN 1.205 nan 8.290 nan 0.000 0.482 140 A N -0.281 122.191 122.820 -0.580 0.000 2.488 140 A HA 0.792 5.112 4.320 0.000 0.000 0.298 140 A C -1.543 176.122 177.584 0.136 0.000 1.044 140 A CA -0.512 51.405 52.037 -0.201 0.000 0.693 140 A CB 1.772 20.595 19.000 -0.296 0.000 1.272 140 A HN 1.499 nan 8.150 nan 0.000 0.402 141 L N 1.635 123.074 121.223 0.361 0.000 2.410 141 L HA 0.636 4.976 4.340 0.000 0.000 0.270 141 L C -0.336 176.725 176.870 0.320 0.000 0.983 141 L CA -0.646 54.410 54.840 0.361 0.000 0.822 141 L CB 1.708 44.014 42.059 0.413 0.000 1.285 141 L HN 0.799 nan 8.230 nan 0.000 0.409 142 K N 5.184 125.681 120.400 0.160 0.000 2.297 142 K HA 0.448 4.768 4.320 0.000 0.000 0.286 142 K C -0.981 175.544 176.600 -0.125 0.000 1.053 142 K CA -0.474 55.685 56.287 -0.214 0.000 0.940 142 K CB 0.715 33.042 32.500 -0.288 0.000 1.019 142 K HN 0.634 nan 8.250 nan 0.000 0.475 143 L N 5.208 126.340 121.223 -0.152 0.000 2.395 143 L HA 0.263 4.604 4.340 0.000 0.000 0.269 143 L C 0.532 177.358 176.870 -0.072 0.000 1.133 143 L CA -0.746 54.061 54.840 -0.055 0.000 0.812 143 L CB 0.576 42.637 42.059 0.004 0.000 1.125 143 L HN 0.584 nan 8.230 nan 0.000 0.452 144 L N 0.000 121.196 121.223 -0.045 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.818 54.840 -0.038 0.000 0.813 144 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502