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_B 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 -1.131 113.426 114.554 0.005 0.000 2.883 2 T HA 0.692 5.041 4.350 -0.001 0.000 0.296 2 T C -1.163 173.546 174.700 0.015 0.000 1.117 2 T CA -0.603 61.504 62.100 0.010 0.000 1.006 2 T CB 2.505 71.384 68.868 0.019 0.000 1.191 2 T HN 0.219 nan 8.240 nan 0.000 0.508 3 Q N 1.480 121.295 119.800 0.025 0.000 2.398 3 Q HA 0.356 4.695 4.340 -0.001 0.000 0.251 3 Q C -1.011 175.034 176.000 0.074 0.000 0.999 3 Q CA -0.874 54.950 55.803 0.035 0.000 0.874 3 Q CB 0.865 29.624 28.738 0.035 0.000 1.215 3 Q HN 0.545 nan 8.270 nan 0.000 0.470 4 D N 1.966 122.410 120.400 0.073 0.000 2.382 4 D HA 0.239 4.878 4.640 -0.001 0.000 0.240 4 D C -0.152 176.235 176.300 0.146 0.000 1.146 4 D CA 0.061 54.125 54.000 0.107 0.000 0.897 4 D CB 0.706 41.565 40.800 0.099 0.000 1.197 4 D HN 0.630 nan 8.370 nan 0.000 0.432 5 C N 0.142 119.530 119.300 0.146 0.000 3.302 5 C HA 0.763 5.222 4.460 -0.001 0.000 0.347 5 C C -1.198 173.735 174.990 -0.095 0.000 1.218 5 C CA -1.181 57.905 59.018 0.114 0.000 1.234 5 C CB 0.029 27.916 27.740 0.245 0.000 1.551 5 C HN 0.657 nan 8.230 nan 0.000 0.501 6 L N 1.380 122.437 121.223 -0.277 0.000 2.464 6 L HA 0.696 5.035 4.340 -0.001 0.000 0.266 6 L C -0.876 175.622 176.870 -0.620 0.000 0.965 6 L CA -0.004 54.524 54.840 -0.520 0.000 0.833 6 L CB 1.857 43.712 42.059 -0.341 0.000 1.296 6 L HN 0.989 nan 8.230 nan 0.000 0.405 7 Q N 3.417 122.722 119.800 -0.825 0.000 2.353 7 Q HA 0.592 4.932 4.340 -0.001 0.000 0.268 7 Q C -1.822 173.968 176.000 -0.350 0.000 1.045 7 Q CA -0.792 54.706 55.803 -0.508 0.000 0.811 7 Q CB 2.100 30.652 28.738 -0.309 0.000 1.305 7 Q HN 0.556 nan 8.270 nan 0.000 0.447 8 L N 3.661 124.690 121.223 -0.323 0.000 2.330 8 L HA 0.619 4.959 4.340 -0.001 0.000 0.271 8 L C -0.705 176.172 176.870 0.012 0.000 1.013 8 L CA -0.512 54.189 54.840 -0.231 0.000 0.816 8 L CB 1.886 43.591 42.059 -0.589 0.000 1.287 8 L HN 0.698 nan 8.230 nan 0.000 0.435 9 I N 0.938 121.683 120.570 0.291 0.000 2.647 9 I HA 0.570 4.740 4.170 -0.001 0.000 0.295 9 I C -0.148 176.332 176.117 0.605 0.000 1.078 9 I CA -0.912 60.661 61.300 0.456 0.000 1.048 9 I CB 2.147 40.314 38.000 0.279 0.000 1.239 9 I HN 0.716 nan 8.210 nan 0.000 0.421 10 A N 3.362 126.493 122.820 0.517 0.000 2.540 10 A HA 0.082 4.402 4.320 -0.001 0.000 0.239 10 A C -0.361 177.290 177.584 0.113 0.000 1.061 10 A CA 0.258 52.397 52.037 0.169 0.000 0.758 10 A CB -0.051 18.959 19.000 0.017 0.000 0.991 10 A HN 0.656 nan 8.150 nan 0.000 0.502 11 D N 1.836 122.253 120.400 0.028 0.000 2.467 11 D HA 0.259 4.899 4.640 -0.001 0.000 0.220 11 D C 1.301 177.594 176.300 -0.011 0.000 1.103 11 D CA 0.360 54.379 54.000 0.032 0.000 0.886 11 D CB 0.462 41.285 40.800 0.038 0.000 1.025 11 D HN 0.418 nan 8.370 nan 0.000 0.514 12 S N 2.555 118.257 115.700 0.003 0.000 2.537 12 S HA -0.123 4.346 4.470 -0.001 0.000 0.240 12 S C 1.009 175.603 174.600 -0.009 0.000 0.981 12 S CA 0.572 58.766 58.200 -0.010 0.000 0.948 12 S CB -0.178 63.024 63.200 0.004 0.000 0.759 12 S HN 0.570 nan 8.310 nan 0.000 0.531 13 E N 1.563 121.762 120.200 -0.001 0.000 2.465 13 E HA 0.087 4.437 4.350 -0.001 0.000 0.191 13 E C 0.209 176.805 176.600 -0.007 0.000 1.053 13 E CA 0.366 56.765 56.400 -0.001 0.000 0.869 13 E CB 0.422 30.127 29.700 0.009 0.000 0.977 13 E HN 0.784 nan 8.360 nan 0.000 0.483 14 T N -1.483 113.059 114.554 -0.019 0.000 2.909 14 T HA 0.461 4.810 4.350 -0.001 0.000 0.299 14 T C -2.964 171.713 174.700 -0.039 0.000 1.073 14 T CA -2.405 59.681 62.100 -0.024 0.000 0.999 14 T CB 2.157 71.013 68.868 -0.021 0.000 1.098 14 T HN -0.305 nan 8.240 nan 0.000 0.477 15 P HA 0.228 nan 4.420 nan 0.000 0.269 15 P C 0.344 177.613 177.300 -0.051 0.000 1.215 15 P CA -0.230 62.848 63.100 -0.037 0.000 0.780 15 P CB 0.186 31.872 31.700 -0.023 0.000 0.898 16 T N -0.176 114.344 114.554 -0.057 0.000 2.930 16 T HA 0.270 4.620 4.350 -0.001 0.000 0.306 16 T C 0.386 175.074 174.700 -0.020 0.000 1.045 16 T CA -0.458 61.602 62.100 -0.067 0.000 1.134 16 T CB -0.174 68.651 68.868 -0.072 0.000 0.961 16 T HN 0.148 nan 8.240 nan 0.000 0.545 17 I N 2.417 122.993 120.570 0.011 0.000 2.352 17 I HA 0.205 4.375 4.170 -0.001 0.000 0.290 17 I C 0.434 176.638 176.117 0.145 0.000 1.036 17 I CA -0.530 60.807 61.300 0.061 0.000 1.336 17 I CB 1.052 39.083 38.000 0.051 0.000 1.407 17 I HN 0.581 nan 8.210 nan 0.000 0.497 18 Q N 6.601 126.463 119.800 0.103 0.000 2.257 18 Q HA 0.483 4.822 4.340 -0.001 0.000 0.255 18 Q C -0.803 175.287 176.000 0.149 0.000 0.920 18 Q CA -0.345 55.533 55.803 0.126 0.000 0.927 18 Q CB 1.434 30.211 28.738 0.065 0.000 1.229 18 Q HN 0.457 nan 8.270 nan 0.000 0.433 19 K N 1.387 121.927 120.400 0.233 0.000 2.606 19 K HA 0.446 4.766 4.320 -0.001 0.000 0.259 19 K C -0.534 176.229 176.600 0.272 0.000 1.001 19 K CA 0.055 56.467 56.287 0.207 0.000 0.881 19 K CB 0.766 33.355 32.500 0.148 0.000 1.288 19 K HN 0.695 nan 8.250 nan 0.000 0.452 20 G N 3.750 112.658 108.800 0.180 0.000 2.386 20 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.295 20 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.295 20 G C 0.295 175.348 174.900 0.255 0.000 0.979 20 G CA 1.482 46.699 45.100 0.195 0.000 1.193 20 G HN 2.042 nan 8.290 nan 0.000 0.508 21 S N -3.537 112.244 115.700 0.135 0.000 3.380 21 S HA -0.283 4.186 4.470 -0.001 0.000 0.300 21 S C 0.273 174.802 174.600 -0.118 0.000 1.255 21 S CA 1.875 60.079 58.200 0.007 0.000 0.963 21 S CB -2.234 60.934 63.200 -0.054 0.000 1.106 21 S HN 1.840 nan 8.310 nan 0.000 0.629 22 Y N 0.545 120.847 120.300 0.004 0.000 2.524 22 Y HA 0.688 5.238 4.550 -0.000 0.000 0.344 22 Y C 0.743 176.564 175.900 -0.131 0.000 1.012 22 Y CA -0.567 57.465 58.100 -0.114 0.000 1.068 22 Y CB 2.253 40.614 38.460 -0.164 0.000 1.249 22 Y HN 0.211 nan 8.280 nan 0.000 0.468 23 T N 3.420 117.892 114.554 -0.138 0.000 2.797 23 T HA 0.550 4.899 4.350 -0.001 0.000 0.279 23 T C -1.286 173.209 174.700 -0.341 0.000 0.991 23 T CA -0.561 61.472 62.100 -0.112 0.000 0.979 23 T CB 0.209 69.023 68.868 -0.089 0.000 0.943 23 T HN 0.223 nan 8.240 nan 0.000 0.444 24 F N 1.635 121.555 119.950 -0.050 0.000 2.482 24 F HA 0.481 5.008 4.527 -0.001 0.000 0.331 24 F C 0.246 175.889 175.800 -0.263 0.000 1.115 24 F CA -1.119 56.810 58.000 -0.119 0.000 0.955 24 F CB 1.290 40.241 39.000 -0.082 0.000 1.136 24 F HN 0.199 nan 8.300 nan 0.000 0.452 25 V N 4.690 124.415 119.914 -0.316 0.000 2.655 25 V HA 0.137 4.257 4.120 -0.001 0.000 0.300 25 V C -2.136 173.449 176.094 -0.848 0.000 1.044 25 V CA -1.410 60.473 62.300 -0.694 0.000 1.095 25 V CB 0.576 31.669 31.823 -1.216 0.000 0.952 25 V HN 0.485 nan 8.190 nan 0.000 0.485 26 P HA 0.183 nan 4.420 nan 0.000 0.280 26 P C -0.955 176.137 177.300 -0.347 0.000 1.300 26 P CA -0.150 62.745 63.100 -0.341 0.000 0.785 26 P CB 0.233 31.827 31.700 -0.178 0.000 0.874 27 W N 4.136 125.463 121.300 0.045 0.000 2.375 27 W HA 0.559 5.219 4.660 -0.000 0.000 0.336 27 W C -0.169 176.375 176.519 0.041 0.000 1.160 27 W CA -0.775 56.603 57.345 0.056 0.000 1.266 27 W CB 0.860 30.370 29.460 0.083 0.000 1.195 27 W HN 0.172 nan 8.180 nan 0.000 0.599 28 L N 3.077 124.527 121.223 0.379 0.000 2.401 28 L HA 0.496 4.835 4.340 -0.001 0.000 0.266 28 L C -1.014 175.959 176.870 0.172 0.000 0.991 28 L CA -1.070 53.895 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 0.342 nan 8.230 nan 0.000 0.413 29 L N 2.732 124.014 121.223 0.099 0.000 2.462 29 L HA 0.254 4.593 4.340 -0.001 0.000 0.272 29 L C 1.022 177.930 176.870 0.064 0.000 1.166 29 L CA 1.119 55.984 54.840 0.043 0.000 0.880 29 L CB 1.130 43.202 42.059 0.021 0.000 1.142 29 L HN 0.858 nan 8.230 nan 0.000 0.473 30 S N 4.872 120.595 115.700 0.039 0.000 2.398 30 S HA 0.278 4.747 4.470 -0.001 0.000 0.220 30 S C -0.016 174.711 174.600 0.213 0.000 1.046 30 S CA 0.531 58.803 58.200 0.121 0.000 0.953 30 S CB -0.047 63.232 63.200 0.132 0.000 0.856 30 S HN 0.703 nan 8.310 nan 0.000 0.506 31 F N -0.011 119.945 119.950 0.011 0.000 2.725 31 F HA 0.659 5.185 4.527 -0.001 0.000 0.309 31 F C -1.366 174.434 175.800 0.000 0.000 1.132 31 F CA -1.168 56.837 58.000 0.008 0.000 0.957 31 F CB 0.986 39.992 39.000 0.010 0.000 1.286 31 F HN -0.040 nan 8.300 nan 0.000 0.440 32 K N 3.208 123.666 120.400 0.096 0.000 2.397 32 K HA 0.641 4.961 4.320 -0.001 0.000 0.253 32 K C -1.697 175.023 176.600 0.199 0.000 0.932 32 K CA -0.876 55.402 56.287 -0.014 0.000 0.795 32 K CB 2.142 34.627 32.500 -0.026 0.000 1.159 32 K HN 1.019 nan 8.250 nan 0.000 0.424 33 R N 2.996 123.610 120.500 0.190 0.000 2.502 33 R HA 0.459 4.798 4.340 -0.001 0.000 0.300 33 R C -0.502 175.871 176.300 0.121 0.000 0.984 33 R CA 0.347 56.572 56.100 0.207 0.000 0.882 33 R CB 1.384 31.878 30.300 0.323 0.000 1.180 33 R HN 0.934 nan 8.270 nan 0.000 0.444 34 G N 1.573 110.423 108.800 0.085 0.000 2.587 34 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.212 34 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.212 34 G C 0.134 175.063 174.900 0.049 0.000 1.327 34 G CA -0.000 45.138 45.100 0.063 0.000 0.898 34 G HN 0.798 nan 8.290 nan 0.000 0.551 35 S N -1.582 114.146 115.700 0.046 0.000 2.589 35 S HA 0.557 5.026 4.470 -0.001 0.000 0.235 35 S C 2.313 176.939 174.600 0.044 0.000 1.051 35 S CA 1.256 59.478 58.200 0.037 0.000 0.978 35 S CB 0.563 63.782 63.200 0.031 0.000 0.929 35 S HN 2.190 nan 8.310 nan 0.000 0.523 36 A N 1.542 124.408 122.820 0.076 0.000 2.024 36 A HA 0.325 4.645 4.320 -0.001 0.000 0.220 36 A C 0.777 178.416 177.584 0.091 0.000 1.164 36 A CA 0.796 52.908 52.037 0.125 0.000 0.643 36 A CB -0.463 18.666 19.000 0.216 0.000 0.806 36 A HN 0.580 nan 8.150 nan 0.000 0.451 37 L N -0.994 120.252 121.223 0.038 0.000 2.381 37 L HA 0.595 4.935 4.340 -0.001 0.000 0.268 37 L C -0.524 176.302 176.870 -0.073 0.000 0.997 37 L CA -0.512 54.298 54.840 -0.051 0.000 0.818 37 L CB 2.191 44.201 42.059 -0.082 0.000 1.310 37 L HN 0.180 nan 8.230 nan 0.000 0.416 38 E N 0.793 120.933 120.200 -0.099 0.000 2.416 38 E HA 0.351 4.701 4.350 -0.001 0.000 0.273 38 E C -1.493 175.043 176.600 -0.106 0.000 0.935 38 E CA -0.868 55.480 56.400 -0.085 0.000 0.784 38 E CB 2.859 32.525 29.700 -0.056 0.000 1.301 38 E HN 0.615 nan 8.360 nan 0.000 0.454 39 E N 1.688 121.838 120.200 -0.084 0.000 2.231 39 E HA 0.468 4.818 4.350 -0.001 0.000 0.277 39 E C -0.770 175.807 176.600 -0.039 0.000 0.999 39 E CA -0.844 55.512 56.400 -0.072 0.000 0.827 39 E CB 1.968 31.636 29.700 -0.054 0.000 1.101 39 E HN 0.159 nan 8.360 nan 0.000 0.393 40 K N 2.878 123.262 120.400 -0.026 0.000 2.656 40 K HA 0.077 4.396 4.320 -0.001 0.000 0.253 40 K C -1.100 175.498 176.600 -0.004 0.000 1.002 40 K CA -0.405 55.871 56.287 -0.018 0.000 0.880 40 K CB 0.988 33.468 32.500 -0.034 0.000 1.232 40 K HN 0.751 nan 8.250 nan 0.000 0.456 41 E N 3.280 123.481 120.200 0.002 0.000 2.228 41 E HA -0.358 3.992 4.350 -0.001 0.000 0.213 41 E C -0.316 176.299 176.600 0.025 0.000 1.282 41 E CA 0.877 57.277 56.400 -0.000 0.000 0.707 41 E CB -1.307 28.377 29.700 -0.027 0.000 1.150 41 E HN 0.953 nan 8.360 nan 0.000 0.362 42 N N -0.825 117.926 118.700 0.083 0.000 2.800 42 N HA -0.222 4.518 4.740 -0.001 0.000 0.250 42 N C -0.560 175.105 175.510 0.259 0.000 1.078 42 N CA 1.740 54.909 53.050 0.199 0.000 0.804 42 N CB -0.123 38.447 38.487 0.137 0.000 1.135 42 N HN 0.357 nan 8.380 nan 0.000 0.565 43 K N 0.049 120.527 120.400 0.129 0.000 2.409 43 K HA 0.616 4.935 4.320 -0.001 0.000 0.252 43 K C -0.372 176.231 176.600 0.005 0.000 1.036 43 K CA -0.691 55.664 56.287 0.112 0.000 0.871 43 K CB 1.536 34.066 32.500 0.051 0.000 1.374 43 K HN 0.009 nan 8.250 nan 0.000 0.459 44 I N 2.591 123.131 120.570 -0.051 0.000 2.330 44 I HA 0.200 4.370 4.170 -0.001 0.000 0.289 44 I C -0.939 175.078 176.117 -0.166 0.000 1.001 44 I CA -0.889 60.300 61.300 -0.185 0.000 1.193 44 I CB 1.146 38.922 38.000 -0.375 0.000 1.345 44 I HN 0.254 nan 8.210 nan 0.000 0.461 45 L N 8.600 129.734 121.223 -0.150 0.000 2.289 45 L HA 0.458 4.798 4.340 -0.001 0.000 0.285 45 L C -0.428 176.342 176.870 -0.167 0.000 1.049 45 L CA -0.211 54.547 54.840 -0.137 0.000 0.804 45 L CB 1.503 43.506 42.059 -0.093 0.000 1.195 45 L HN 0.273 nan 8.230 nan 0.000 0.428 46 V N 6.495 126.292 119.914 -0.195 0.000 2.461 46 V HA 0.341 4.461 4.120 -0.001 0.000 0.275 46 V C 0.723 176.757 176.094 -0.100 0.000 1.047 46 V CA -0.484 61.689 62.300 -0.213 0.000 0.955 46 V CB 0.951 32.585 31.823 -0.314 0.000 0.988 46 V HN 0.778 nan 8.190 nan 0.000 0.471 47 K N 2.709 123.087 120.400 -0.036 0.000 2.360 47 K HA 0.339 4.659 4.320 -0.001 0.000 0.196 47 K C 0.144 176.765 176.600 0.035 0.000 1.049 47 K CA 0.208 56.493 56.287 -0.004 0.000 1.049 47 K CB 0.949 33.450 32.500 0.002 0.000 0.881 47 K HN 0.699 nan 8.250 nan 0.000 0.542 48 E N 1.065 121.320 120.200 0.093 0.000 2.278 48 E HA 0.106 4.455 4.350 -0.001 0.000 0.272 48 E C -0.879 175.840 176.600 0.198 0.000 0.890 48 E CA -0.430 56.042 56.400 0.120 0.000 0.770 48 E CB 2.080 31.852 29.700 0.121 0.000 1.212 48 E HN 0.027 nan 8.360 nan 0.000 0.415 49 T N 0.384 115.011 114.554 0.122 0.000 2.898 49 T HA 0.686 5.036 4.350 -0.001 0.000 0.301 49 T C 0.563 175.339 174.700 0.127 0.000 1.049 49 T CA 0.453 62.636 62.100 0.138 0.000 1.095 49 T CB 1.159 70.058 68.868 0.050 0.000 0.976 49 T HN 0.686 nan 8.240 nan 0.000 0.539 50 G N 1.092 109.970 108.800 0.130 0.000 2.344 50 G HA2 0.335 4.294 3.960 -0.001 0.000 0.282 50 G HA3 0.335 4.294 3.960 -0.001 0.000 0.282 50 G C -2.071 172.713 174.900 -0.192 0.000 1.281 50 G CA -1.051 44.007 45.100 -0.071 0.000 0.877 50 G HN 0.718 nan 8.290 nan 0.000 0.494 51 Y N -0.094 120.103 120.300 -0.172 0.000 2.328 51 Y HA 0.734 5.284 4.550 -0.001 0.000 0.337 51 Y C -0.243 175.518 175.900 -0.232 0.000 1.008 51 Y CA -0.177 57.899 58.100 -0.041 0.000 1.129 51 Y CB 1.502 39.960 38.460 -0.002 0.000 1.185 51 Y HN 0.365 nan 8.280 nan 0.000 0.476 52 F N 2.999 123.074 119.950 0.209 0.000 2.563 52 F HA 0.390 4.917 4.527 -0.001 0.000 0.316 52 F C -0.776 175.183 175.800 0.265 0.000 1.076 52 F CA -1.389 56.727 58.000 0.193 0.000 0.921 52 F CB 1.292 40.346 39.000 0.089 0.000 1.209 52 F HN 0.278 nan 8.300 nan 0.000 0.462 53 F N 4.346 124.482 119.950 0.310 0.000 2.405 53 F HA 0.697 5.224 4.527 -0.001 0.000 0.355 53 F C -0.867 175.096 175.800 0.271 0.000 1.121 53 F CA -1.015 57.134 58.000 0.248 0.000 1.112 53 F CB 0.299 39.420 39.000 0.201 0.000 1.126 53 F HN 0.255 nan 8.300 nan 0.000 0.481 54 I N 7.980 128.347 120.570 -0.338 0.000 2.433 54 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 54 I C -1.182 174.652 176.117 -0.472 0.000 1.001 54 I CA -1.007 60.119 61.300 -0.289 0.000 1.119 54 I CB 1.585 39.599 38.000 0.023 0.000 1.289 54 I HN 0.627 nan 8.210 nan 0.000 0.438 55 Y N 3.213 123.301 120.300 -0.355 0.000 2.588 55 Y HA 0.967 5.517 4.550 -0.001 0.000 0.343 55 Y C -0.438 175.442 175.900 -0.033 0.000 1.065 55 Y CA -1.263 56.639 58.100 -0.330 0.000 1.038 55 Y CB 1.867 40.175 38.460 -0.254 0.000 1.297 55 Y HN 0.617 nan 8.280 nan 0.000 0.467 56 G N 0.999 109.769 108.800 -0.051 0.000 2.702 56 G HA2 0.492 4.451 3.960 -0.001 0.000 0.296 56 G HA3 0.492 4.451 3.960 -0.001 0.000 0.296 56 G C -2.598 172.214 174.900 -0.147 0.000 1.463 56 G CA -0.966 44.139 45.100 0.007 0.000 0.890 56 G HN 0.877 nan 8.290 nan 0.000 0.534 57 Q N 0.084 119.648 119.800 -0.393 0.000 2.345 57 Q HA 0.721 5.060 4.340 -0.001 0.000 0.275 57 Q C -1.840 173.858 176.000 -0.503 0.000 1.063 57 Q CA -0.739 54.816 55.803 -0.414 0.000 0.819 57 Q CB 3.013 31.366 28.738 -0.642 0.000 1.356 57 Q HN 0.547 nan 8.270 nan 0.000 0.418 58 V N 3.475 123.164 119.914 -0.375 0.000 2.808 58 V HA 0.415 4.535 4.120 -0.001 0.000 0.308 58 V C -0.871 174.941 176.094 -0.469 0.000 1.099 58 V CA -0.823 61.162 62.300 -0.525 0.000 0.920 58 V CB 2.030 33.351 31.823 -0.836 0.000 1.014 58 V HN 0.807 nan 8.190 nan 0.000 0.425 59 L N 4.755 125.722 121.223 -0.426 0.000 2.255 59 L HA 0.559 4.899 4.340 -0.001 0.000 0.289 59 L C -1.301 175.339 176.870 -0.383 0.000 1.046 59 L CA -0.381 54.304 54.840 -0.258 0.000 0.816 59 L CB 0.634 42.627 42.059 -0.110 0.000 1.197 59 L HN 0.642 nan 8.230 nan 0.000 0.427 60 Y N 2.144 122.438 120.300 -0.011 0.000 2.313 60 Y HA 0.233 4.782 4.550 -0.001 0.000 0.332 60 Y C 1.216 177.107 175.900 -0.015 0.000 1.071 60 Y CA -0.435 57.653 58.100 -0.021 0.000 1.169 60 Y CB 1.613 40.059 38.460 -0.023 0.000 1.192 60 Y HN 0.560 nan 8.280 nan 0.000 0.487 61 T N -2.025 112.590 114.554 0.102 0.000 3.442 61 T HA 0.148 4.497 4.350 -0.001 0.000 0.295 61 T C -0.741 173.994 174.700 0.058 0.000 1.007 61 T CA -0.597 61.539 62.100 0.060 0.000 0.962 61 T CB -0.197 68.683 68.868 0.021 0.000 1.187 61 T HN 0.491 nan 8.240 nan 0.000 0.490 62 D N 2.174 122.625 120.400 0.085 0.000 2.192 62 D HA 0.241 4.881 4.640 -0.001 0.000 0.246 62 D C 0.607 176.925 176.300 0.029 0.000 1.042 62 D CA -0.628 53.403 54.000 0.052 0.000 0.847 62 D CB 1.918 42.756 40.800 0.064 0.000 1.186 62 D HN 0.444 nan 8.370 nan 0.000 0.461 63 K N 1.246 121.659 120.400 0.022 0.000 2.520 63 K HA 0.119 4.439 4.320 -0.001 0.000 0.205 63 K C 0.317 176.936 176.600 0.032 0.000 1.035 63 K CA -0.242 56.059 56.287 0.024 0.000 1.188 63 K CB -0.222 32.295 32.500 0.028 0.000 0.894 63 K HN 0.072 nan 8.250 nan 0.000 0.497 64 T N 2.127 116.685 114.554 0.007 0.000 3.650 64 T HA -0.108 4.242 4.350 -0.001 0.000 0.254 64 T C 0.117 174.852 174.700 0.059 0.000 1.130 64 T CA 0.701 62.819 62.100 0.029 0.000 0.984 64 T CB -1.239 67.609 68.868 -0.033 0.000 1.039 64 T HN 0.698 nan 8.240 nan 0.000 0.586 65 Y N -1.416 118.859 120.300 -0.042 0.000 3.049 65 Y HA -0.409 4.141 4.550 -0.000 0.000 0.478 65 Y C -0.070 175.793 175.900 -0.062 0.000 1.177 65 Y CA 0.818 58.892 58.100 -0.044 0.000 2.663 65 Y CB -1.691 36.745 38.460 -0.040 0.000 0.854 65 Y HN 0.458 nan 8.280 nan 0.000 0.525 66 A N 1.715 123.957 122.820 -0.965 0.000 2.456 66 A HA 0.748 5.068 4.320 -0.001 0.000 0.288 66 A C -0.620 176.588 177.584 -0.626 0.000 1.042 66 A CA -0.336 51.185 52.037 -0.860 0.000 0.738 66 A CB 1.105 19.366 19.000 -1.233 0.000 1.266 66 A HN 0.332 nan 8.150 nan 0.000 0.407 67 M N 1.027 120.305 119.600 -0.536 0.000 2.690 67 M HA 0.882 5.361 4.480 -0.001 0.000 0.302 67 M C 0.348 176.179 176.300 -0.782 0.000 1.234 67 M CA -0.182 54.705 55.300 -0.688 0.000 0.853 67 M CB 1.860 33.926 32.600 -0.890 0.000 1.748 67 M HN 1.534 nan 8.290 nan 0.000 0.469 68 G N 0.305 108.611 108.800 -0.823 0.000 2.313 68 G HA2 0.486 4.445 3.960 -0.001 0.000 0.296 68 G HA3 0.486 4.445 3.960 -0.001 0.000 0.296 68 G C -1.860 173.037 174.900 -0.005 0.000 1.356 68 G CA -0.768 44.084 45.100 -0.413 0.000 0.833 68 G HN 1.042 nan 8.290 nan 0.000 0.552 69 H N -1.585 117.495 119.070 0.017 0.000 2.977 69 H HA 0.802 5.358 4.556 -0.001 0.000 0.350 69 H C -1.392 173.931 175.328 -0.008 0.000 1.238 69 H CA -1.070 54.991 56.048 0.022 0.000 1.124 69 H CB 1.568 31.364 29.762 0.057 0.000 1.866 69 H HN 0.596 nan 8.280 nan 0.000 0.550 70 L N 1.431 122.704 121.223 0.082 0.000 2.381 70 L HA 0.513 4.853 4.340 -0.001 0.000 0.268 70 L C -0.294 176.599 176.870 0.037 0.000 0.997 70 L CA -0.913 53.940 54.840 0.022 0.000 0.818 70 L CB 2.403 44.474 42.059 0.021 0.000 1.310 70 L HN 0.427 nan 8.230 nan 0.000 0.416 71 I N 2.645 123.244 120.570 0.048 0.000 2.330 71 I HA 0.312 4.482 4.170 -0.001 0.000 0.289 71 I C -0.322 175.802 176.117 0.012 0.000 1.001 71 I CA -0.226 61.114 61.300 0.067 0.000 1.193 71 I CB 1.409 39.549 38.000 0.234 0.000 1.345 71 I HN 0.646 nan 8.210 nan 0.000 0.461 72 Q N 6.023 125.832 119.800 0.015 0.000 2.351 72 Q HA 0.590 4.930 4.340 -0.001 0.000 0.273 72 Q C -0.629 175.365 176.000 -0.010 0.000 1.077 72 Q CA -1.012 54.780 55.803 -0.018 0.000 0.843 72 Q CB 3.111 31.840 28.738 -0.016 0.000 1.367 72 Q HN 0.481 nan 8.270 nan 0.000 0.449 73 R N 1.316 121.787 120.500 -0.047 0.000 2.437 73 R HA 0.325 4.665 4.340 -0.001 0.000 0.310 73 R C -1.161 175.109 176.300 -0.051 0.000 0.955 73 R CA -0.530 55.538 56.100 -0.054 0.000 0.851 73 R CB 1.001 31.254 30.300 -0.077 0.000 1.161 73 R HN 0.481 nan 8.270 nan 0.000 0.446 74 K N 4.176 124.545 120.400 -0.052 0.000 2.299 74 K HA 0.202 4.521 4.320 -0.001 0.000 0.268 74 K C -0.580 175.984 176.600 -0.060 0.000 1.075 74 K CA -0.415 55.842 56.287 -0.051 0.000 0.936 74 K CB 1.441 33.910 32.500 -0.052 0.000 1.228 74 K HN 0.374 nan 8.250 nan 0.000 0.454 75 K N 1.749 122.121 120.400 -0.046 0.000 2.412 75 K HA -0.001 4.318 4.320 -0.001 0.000 0.281 75 K C 1.210 177.778 176.600 -0.053 0.000 1.027 75 K CA -0.304 55.957 56.287 -0.042 0.000 0.989 75 K CB 0.883 33.384 32.500 0.003 0.000 0.935 75 K HN 0.282 nan 8.250 nan 0.000 0.475 76 V N 1.265 121.115 119.914 -0.107 0.000 2.591 76 V HA -0.123 3.997 4.120 -0.001 0.000 0.249 76 V C 0.636 176.741 176.094 0.018 0.000 1.053 76 V CA 0.913 63.142 62.300 -0.118 0.000 1.068 76 V CB -0.792 30.853 31.823 -0.296 0.000 0.689 76 V HN 0.677 nan 8.190 nan 0.000 0.462 77 H N -0.500 118.538 119.070 -0.054 0.000 2.481 77 H HA 0.699 5.254 4.556 -0.001 0.000 0.333 77 H C -1.136 174.113 175.328 -0.132 0.000 1.066 77 H CA -0.805 55.168 56.048 -0.126 0.000 1.209 77 H CB 2.123 31.862 29.762 -0.039 0.000 1.445 77 H HN 0.086 nan 8.280 nan 0.000 0.488 78 V N 4.189 123.991 119.914 -0.187 0.000 2.735 78 V HA 0.350 4.470 4.120 -0.001 0.000 0.310 78 V C -0.827 175.034 176.094 -0.388 0.000 1.061 78 V CA -0.845 61.377 62.300 -0.129 0.000 0.913 78 V CB 1.516 33.297 31.823 -0.070 0.000 1.005 78 V HN 0.532 nan 8.190 nan 0.000 0.428 79 F N 1.456 121.413 119.950 0.013 0.000 2.546 79 F HA 0.782 5.309 4.527 -0.001 0.000 0.320 79 F C 1.198 176.998 175.800 0.000 0.000 1.076 79 F CA 0.434 58.435 58.000 0.001 0.000 0.928 79 F CB 1.816 40.817 39.000 0.002 0.000 1.189 79 F HN 0.837 nan 8.300 nan 0.000 0.465 80 G N 2.187 111.086 108.800 0.166 0.000 2.702 80 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.342 80 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.342 80 G C 0.548 175.483 174.900 0.059 0.000 1.258 80 G CA 0.970 46.127 45.100 0.095 0.000 0.990 80 G HN 0.890 nan 8.290 nan 0.000 0.548 81 D N 1.692 122.125 120.400 0.055 0.000 2.427 81 D HA 0.221 4.860 4.640 -0.001 0.000 0.224 81 D C 0.624 176.948 176.300 0.040 0.000 1.157 81 D CA 0.305 54.327 54.000 0.037 0.000 0.828 81 D CB -0.304 40.512 40.800 0.028 0.000 0.974 81 D HN 0.698 nan 8.370 nan 0.000 0.498 82 E N -0.016 120.220 120.200 0.060 0.000 2.408 82 E HA 0.176 4.526 4.350 -0.001 0.000 0.259 82 E C -0.401 176.220 176.600 0.034 0.000 1.110 82 E CA -0.517 55.917 56.400 0.058 0.000 0.929 82 E CB 0.924 30.684 29.700 0.099 0.000 0.971 82 E HN 0.087 nan 8.360 nan 0.000 0.438 83 L N 1.502 122.740 121.223 0.024 0.000 2.334 83 L HA 0.048 4.388 4.340 -0.001 0.000 0.277 83 L C 1.251 178.125 176.870 0.008 0.000 1.075 83 L CA 0.474 55.320 54.840 0.010 0.000 0.804 83 L CB 1.525 43.587 42.059 0.004 0.000 1.174 83 L HN 0.593 nan 8.230 nan 0.000 0.438 84 S N 2.359 118.057 115.700 -0.003 0.000 2.527 84 S HA 0.125 4.595 4.470 -0.001 0.000 0.222 84 S C 0.476 175.064 174.600 -0.020 0.000 0.985 84 S CA 0.009 58.204 58.200 -0.009 0.000 0.921 84 S CB 0.130 63.319 63.200 -0.018 0.000 0.772 84 S HN 0.371 nan 8.310 nan 0.000 0.529 85 L N 3.002 124.211 121.223 -0.023 0.000 2.294 85 L HA 0.595 4.935 4.340 -0.001 0.000 0.283 85 L C -1.374 175.476 176.870 -0.033 0.000 1.015 85 L CA -0.451 54.370 54.840 -0.033 0.000 0.831 85 L CB 1.427 43.464 42.059 -0.038 0.000 1.217 85 L HN 0.054 nan 8.230 nan 0.000 0.420 86 V N 3.700 123.588 119.914 -0.044 0.000 2.459 86 V HA 0.350 4.470 4.120 -0.001 0.000 0.295 86 V C 0.446 176.490 176.094 -0.083 0.000 1.029 86 V CA -0.591 61.674 62.300 -0.058 0.000 0.874 86 V CB 2.022 33.806 31.823 -0.064 0.000 0.985 86 V HN 0.821 nan 8.190 nan 0.000 0.438 87 T N 5.206 119.708 114.554 -0.087 0.000 2.738 87 T HA 0.347 4.697 4.350 -0.001 0.000 0.298 87 T C 0.844 175.423 174.700 -0.201 0.000 0.962 87 T CA -0.483 61.552 62.100 -0.108 0.000 0.972 87 T CB 0.501 69.334 68.868 -0.058 0.000 0.928 87 T HN 0.278 nan 8.240 nan 0.000 0.474 88 L N 4.526 125.543 121.223 -0.343 0.000 1.988 88 L HA 0.376 4.716 4.340 -0.001 0.000 0.207 88 L C 0.378 176.661 176.870 -0.978 0.000 1.071 88 L CA 1.521 55.892 54.840 -0.782 0.000 0.744 88 L CB -0.782 40.621 42.059 -1.094 0.000 0.893 88 L HN 0.726 nan 8.230 nan 0.000 0.433 89 F N -1.207 118.733 119.950 -0.016 0.000 2.565 89 F HA 0.596 5.123 4.527 -0.001 0.000 0.313 89 F C 0.207 175.964 175.800 -0.071 0.000 1.091 89 F CA -1.058 56.920 58.000 -0.037 0.000 0.915 89 F CB 1.471 40.445 39.000 -0.044 0.000 1.208 89 F HN -0.106 nan 8.300 nan 0.000 0.453 90 R N 1.321 121.862 120.500 0.068 0.000 2.698 90 R HA 0.912 5.251 4.340 -0.001 0.000 0.275 90 R C -1.699 174.539 176.300 -0.102 0.000 1.001 90 R CA -0.693 55.372 56.100 -0.057 0.000 0.896 90 R CB 1.795 32.063 30.300 -0.052 0.000 1.218 90 R HN 0.958 nan 8.270 nan 0.000 0.462 91 c N 1.036 119.500 118.600 -0.227 0.000 3.080 91 c HA 0.868 5.438 4.570 -0.001 0.000 0.307 91 c C -0.572 173.399 174.090 -0.198 0.000 1.311 91 c CA -0.929 55.288 56.329 -0.187 0.000 1.533 91 c CB 0.753 43.157 42.510 -0.176 0.000 1.970 91 c HN 0.883 nan 8.230 nan 0.000 0.467 92 I N 1.264 121.747 120.570 -0.145 0.000 2.686 92 I HA 0.487 4.657 4.170 -0.001 0.000 0.295 92 I C -1.129 174.905 176.117 -0.138 0.000 1.114 92 I CA -0.371 60.823 61.300 -0.178 0.000 1.038 92 I CB 2.096 40.002 38.000 -0.156 0.000 1.238 92 I HN 0.609 nan 8.210 nan 0.000 0.420 93 Q N 4.045 123.731 119.800 -0.191 0.000 2.304 93 Q HA 0.422 4.762 4.340 -0.001 0.000 0.270 93 Q C -1.159 174.747 176.000 -0.156 0.000 1.035 93 Q CA -0.751 54.978 55.803 -0.122 0.000 0.781 93 Q CB 2.730 31.426 28.738 -0.069 0.000 1.261 93 Q HN 0.499 nan 8.270 nan 0.000 0.444 94 N N 2.339 120.985 118.700 -0.090 0.000 2.518 94 N HA 0.264 5.003 4.740 -0.001 0.000 0.266 94 N C -0.282 175.196 175.510 -0.053 0.000 1.196 94 N CA 0.193 53.199 53.050 -0.074 0.000 0.947 94 N CB 0.678 39.163 38.487 -0.003 0.000 1.098 94 N HN 0.386 nan 8.380 nan 0.000 0.450 95 M N 2.059 121.631 119.600 -0.048 0.000 2.436 95 M HA 0.492 4.972 4.480 -0.001 0.000 0.331 95 M C -2.153 174.161 176.300 0.022 0.000 1.135 95 M CA -2.286 53.005 55.300 -0.015 0.000 0.987 95 M CB 0.799 33.379 32.600 -0.035 0.000 1.687 95 M HN 0.192 nan 8.290 nan 0.000 0.445 96 P HA 0.344 nan 4.420 nan 0.000 0.278 96 P C 0.223 177.542 177.300 0.031 0.000 1.258 96 P CA -0.349 62.769 63.100 0.030 0.000 0.811 96 P CB 1.146 32.861 31.700 0.026 0.000 1.063 97 E N -0.425 119.792 120.200 0.029 0.000 2.170 97 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 97 E C 1.401 178.014 176.600 0.022 0.000 0.981 97 E CA 1.439 57.855 56.400 0.027 0.000 0.830 97 E CB -0.241 29.472 29.700 0.022 0.000 0.775 97 E HN 0.627 nan 8.360 nan 0.000 0.470 98 T N -1.170 113.396 114.554 0.020 0.000 2.673 98 T HA -0.014 4.335 4.350 -0.001 0.000 0.248 98 T C 0.966 175.677 174.700 0.019 0.000 1.080 98 T CA 0.525 62.636 62.100 0.018 0.000 1.203 98 T CB -0.206 68.672 68.868 0.016 0.000 0.893 98 T HN 0.048 nan 8.240 nan 0.000 0.404 99 L N 2.750 123.985 121.223 0.021 0.000 2.506 99 L HA 0.420 4.760 4.340 -0.001 0.000 0.247 99 L C -2.703 174.184 176.870 0.028 0.000 1.141 99 L CA -2.192 52.662 54.840 0.022 0.000 0.973 99 L CB 1.119 43.190 42.059 0.020 0.000 1.319 99 L HN 0.156 nan 8.230 nan 0.000 0.455 100 P HA -0.023 nan 4.420 nan 0.000 0.255 100 P C -0.628 176.701 177.300 0.048 0.000 1.173 100 P CA 0.510 63.634 63.100 0.040 0.000 0.780 100 P CB 0.214 31.939 31.700 0.041 0.000 0.758 101 N N 3.162 121.894 118.700 0.054 0.000 2.824 101 N HA 0.147 4.887 4.740 -0.001 0.000 0.224 101 N C -1.305 174.247 175.510 0.071 0.000 1.418 101 N CA -0.316 52.768 53.050 0.057 0.000 0.743 101 N CB 0.516 39.028 38.487 0.042 0.000 1.395 101 N HN 0.280 nan 8.380 nan 0.000 0.548 102 N N 0.782 119.547 118.700 0.107 0.000 2.352 102 N HA 0.303 5.043 4.740 -0.001 0.000 0.291 102 N C -0.638 174.985 175.510 0.189 0.000 1.040 102 N CA -0.296 52.831 53.050 0.128 0.000 0.864 102 N CB 2.121 40.677 38.487 0.115 0.000 1.440 102 N HN 0.299 nan 8.380 nan 0.000 0.483 103 S N -0.038 115.752 115.700 0.149 0.000 2.509 103 S HA 0.600 5.070 4.470 -0.001 0.000 0.297 103 S C -0.229 174.495 174.600 0.207 0.000 1.118 103 S CA -0.745 57.544 58.200 0.149 0.000 1.074 103 S CB 1.522 64.774 63.200 0.086 0.000 1.038 103 S HN 0.585 nan 8.310 nan 0.000 0.498 104 c N 4.188 122.958 118.600 0.283 0.000 2.396 104 c HA 0.734 5.304 4.570 -0.001 0.000 0.321 104 c C -1.050 173.234 174.090 0.323 0.000 1.233 104 c CA -0.704 55.791 56.329 0.277 0.000 1.440 104 c CB -0.153 42.502 42.510 0.241 0.000 2.110 104 c HN 0.989 nan 8.230 nan 0.000 0.473 105 Y N 4.475 124.857 120.300 0.137 0.000 2.409 105 Y HA 0.694 5.244 4.550 -0.001 0.000 0.339 105 Y C -0.092 175.874 175.900 0.109 0.000 1.033 105 Y CA 0.126 58.308 58.100 0.136 0.000 1.094 105 Y CB 1.579 40.120 38.460 0.134 0.000 1.210 105 Y HN 0.783 nan 8.280 nan 0.000 0.456 106 S N 3.723 119.174 115.700 -0.415 0.000 2.541 106 S HA 0.917 5.386 4.470 -0.001 0.000 0.271 106 S C -1.716 172.562 174.600 -0.537 0.000 1.133 106 S CA -0.013 58.017 58.200 -0.283 0.000 0.876 106 S CB 1.188 64.306 63.200 -0.136 0.000 1.105 106 S HN 1.250 nan 8.310 nan 0.000 0.470 107 A N 1.740 124.300 122.820 -0.433 0.000 2.612 107 A HA 0.986 5.305 4.320 -0.001 0.000 0.293 107 A C -0.149 176.911 177.584 -0.873 0.000 1.075 107 A CA -0.143 51.516 52.037 -0.630 0.000 0.680 107 A CB 1.041 19.812 19.000 -0.382 0.000 1.279 107 A HN 1.684 nan 8.150 nan 0.000 0.411 108 G N -0.707 107.362 108.800 -1.218 0.000 2.548 108 G HA2 0.582 4.541 3.960 -0.001 0.000 0.301 108 G HA3 0.582 4.541 3.960 -0.001 0.000 0.301 108 G C -1.664 173.127 174.900 -0.182 0.000 1.349 108 G CA -0.520 44.048 45.100 -0.887 0.000 0.792 108 G HN 0.824 nan 8.290 nan 0.000 0.481 109 I N 0.423 121.152 120.570 0.264 0.000 2.562 109 I HA 0.733 4.902 4.170 -0.001 0.000 0.301 109 I C 0.290 176.690 176.117 0.472 0.000 1.003 109 I CA -0.806 60.732 61.300 0.397 0.000 1.127 109 I CB 2.056 40.272 38.000 0.360 0.000 1.304 109 I HN 0.816 nan 8.210 nan 0.000 0.446 110 A N 4.706 127.775 122.820 0.415 0.000 2.594 110 A HA 0.579 4.898 4.320 -0.001 0.000 0.295 110 A C -1.195 176.505 177.584 0.193 0.000 1.071 110 A CA -0.767 51.441 52.037 0.285 0.000 0.685 110 A CB 1.769 20.880 19.000 0.184 0.000 1.285 110 A HN 0.688 nan 8.150 nan 0.000 0.405 111 K N 1.597 121.997 120.400 0.001 0.000 2.227 111 K HA 0.702 5.021 4.320 -0.001 0.000 0.280 111 K C -1.262 175.289 176.600 -0.082 0.000 1.041 111 K CA -0.199 55.924 56.287 -0.274 0.000 0.905 111 K CB 0.373 32.566 32.500 -0.512 0.000 1.068 111 K HN 0.604 nan 8.250 nan 0.000 0.470 112 L N 2.959 124.187 121.223 0.008 0.000 2.333 112 L HA 0.505 4.845 4.340 -0.001 0.000 0.263 112 L C -0.353 176.512 176.870 -0.008 0.000 1.014 112 L CA -1.030 53.788 54.840 -0.037 0.000 0.820 112 L CB 2.198 44.137 42.059 -0.200 0.000 1.352 112 L HN 0.699 nan 8.230 nan 0.000 0.421 113 E N 0.241 120.399 120.200 -0.070 0.000 2.263 113 E HA 0.316 4.666 4.350 -0.001 0.000 0.264 113 E C -1.150 175.390 176.600 -0.101 0.000 0.923 113 E CA -0.959 55.401 56.400 -0.067 0.000 0.802 113 E CB 1.994 31.626 29.700 -0.112 0.000 1.228 113 E HN 0.451 nan 8.360 nan 0.000 0.417 114 E N 0.128 120.285 120.200 -0.073 0.000 2.558 114 E HA -0.009 4.341 4.350 -0.001 0.000 0.255 114 E C 0.628 177.147 176.600 -0.134 0.000 0.968 114 E CA 1.236 57.592 56.400 -0.074 0.000 0.939 114 E CB 0.271 29.945 29.700 -0.042 0.000 0.921 114 E HN 0.848 nan 8.360 nan 0.000 0.477 115 G N 3.785 112.514 108.800 -0.118 0.000 2.234 115 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.235 115 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.235 115 G C 0.043 174.862 174.900 -0.135 0.000 0.997 115 G CA -0.033 44.992 45.100 -0.125 0.000 0.623 115 G HN 0.568 nan 8.290 nan 0.000 0.514 116 D N 1.630 121.937 120.400 -0.155 0.000 2.382 116 D HA 0.519 5.159 4.640 -0.001 0.000 0.240 116 D C 0.624 176.838 176.300 -0.144 0.000 1.146 116 D CA 0.520 54.432 54.000 -0.147 0.000 0.897 116 D CB 0.695 41.398 40.800 -0.161 0.000 1.197 116 D HN 0.582 nan 8.370 nan 0.000 0.432 117 E N 0.426 120.557 120.200 -0.115 0.000 2.288 117 E HA 0.535 4.884 4.350 -0.001 0.000 0.268 117 E C -0.651 175.907 176.600 -0.070 0.000 0.885 117 E CA -0.754 55.588 56.400 -0.097 0.000 0.767 117 E CB 2.066 31.726 29.700 -0.066 0.000 1.220 117 E HN 0.197 nan 8.360 nan 0.000 0.427 118 L N 2.241 123.436 121.223 -0.046 0.000 2.346 118 L HA 0.470 4.810 4.340 -0.001 0.000 0.274 118 L C -0.398 176.603 176.870 0.219 0.000 1.007 118 L CA -0.646 54.229 54.840 0.057 0.000 0.818 118 L CB 1.647 43.704 42.059 -0.003 0.000 1.284 118 L HN 0.560 nan 8.230 nan 0.000 0.424 119 Q N 2.509 122.458 119.800 0.250 0.000 2.462 119 Q HA 0.562 4.902 4.340 -0.001 0.000 0.285 119 Q C -1.872 174.095 176.000 -0.054 0.000 1.035 119 Q CA -0.966 54.965 55.803 0.213 0.000 0.799 119 Q CB 2.780 31.631 28.738 0.189 0.000 1.452 119 Q HN 0.385 nan 8.270 nan 0.000 0.404 120 L N 1.849 122.929 121.223 -0.238 0.000 2.298 120 L HA 0.848 5.187 4.340 -0.001 0.000 0.284 120 L C -1.415 175.404 176.870 -0.085 0.000 1.013 120 L CA -0.108 54.520 54.840 -0.354 0.000 0.824 120 L CB 0.706 42.385 42.059 -0.634 0.000 1.221 120 L HN 0.931 nan 8.230 nan 0.000 0.418 121 A N 6.208 128.960 122.820 -0.113 0.000 2.374 121 A HA 0.814 5.134 4.320 -0.001 0.000 0.317 121 A C -0.798 176.707 177.584 -0.130 0.000 1.094 121 A CA -0.561 51.286 52.037 -0.318 0.000 0.765 121 A CB 1.163 19.975 19.000 -0.313 0.000 1.268 121 A HN 0.660 nan 8.150 nan 0.000 0.438 122 I N 2.504 122.950 120.570 -0.207 0.000 2.382 122 I HA 0.301 4.471 4.170 -0.001 0.000 0.285 122 I C -2.220 173.822 176.117 -0.125 0.000 1.007 122 I CA -2.026 59.235 61.300 -0.065 0.000 1.142 122 I CB 2.459 40.438 38.000 -0.034 0.000 1.289 122 I HN 0.360 nan 8.210 nan 0.000 0.453 123 P HA 0.124 nan 4.420 nan 0.000 0.238 123 P C -0.780 176.291 177.300 -0.381 0.000 1.714 123 P CA 0.061 62.860 63.100 -0.501 0.000 0.908 123 P CB -0.095 31.402 31.700 -0.339 0.000 1.893 124 R N 0.435 120.765 120.500 -0.283 0.000 2.698 124 R HA 0.241 4.580 4.340 -0.001 0.000 0.275 124 R C 1.128 177.347 176.300 -0.134 0.000 1.001 124 R CA -0.832 55.159 56.100 -0.181 0.000 0.896 124 R CB 0.871 31.101 30.300 -0.117 0.000 1.218 124 R HN -0.040 nan 8.270 nan 0.000 0.462 125 E N 1.478 121.620 120.200 -0.096 0.000 2.012 125 E HA -0.187 4.162 4.350 -0.001 0.000 0.211 125 E C -0.245 176.337 176.600 -0.031 0.000 1.029 125 E CA 1.666 58.035 56.400 -0.053 0.000 0.867 125 E CB 0.063 29.741 29.700 -0.036 0.000 0.790 125 E HN 0.450 nan 8.360 nan 0.000 0.482 126 N N -0.187 118.498 118.700 -0.026 0.000 2.918 126 N HA 0.327 5.066 4.740 -0.001 0.000 0.270 126 N C -1.327 174.172 175.510 -0.018 0.000 1.536 126 N CA -0.052 52.987 53.050 -0.018 0.000 0.877 126 N CB 1.409 39.889 38.487 -0.011 0.000 1.190 126 N HN 0.145 nan 8.380 nan 0.000 0.492 127 A N 1.232 124.039 122.820 -0.022 0.000 2.580 127 A HA -0.035 4.285 4.320 -0.001 0.000 0.244 127 A C 0.281 177.866 177.584 0.001 0.000 1.045 127 A CA 0.321 52.359 52.037 0.001 0.000 0.761 127 A CB 0.180 19.189 19.000 0.014 0.000 0.962 127 A HN 0.359 nan 8.150 nan 0.000 0.512 128 Q N 1.504 121.317 119.800 0.022 0.000 2.344 128 Q HA 0.468 4.807 4.340 -0.001 0.000 0.253 128 Q C -0.882 175.122 176.000 0.007 0.000 1.050 128 Q CA 0.289 56.098 55.803 0.010 0.000 0.912 128 Q CB 0.707 29.456 28.738 0.019 0.000 1.258 128 Q HN 0.602 nan 8.270 nan 0.000 0.443 129 I N 0.350 120.888 120.570 -0.052 0.000 2.934 129 I HA 0.262 4.432 4.170 -0.001 0.000 0.306 129 I C -0.146 175.901 176.117 -0.117 0.000 1.110 129 I CA -0.489 60.733 61.300 -0.130 0.000 1.019 129 I CB 2.300 40.179 38.000 -0.202 0.000 1.227 129 I HN 0.340 nan 8.210 nan 0.000 0.434 130 S N 3.626 119.243 115.700 -0.139 0.000 2.525 130 S HA 0.457 4.927 4.470 -0.001 0.000 0.278 130 S C -0.037 174.505 174.600 -0.097 0.000 1.234 130 S CA -0.303 57.845 58.200 -0.088 0.000 1.058 130 S CB 0.463 63.627 63.200 -0.060 0.000 0.983 130 S HN 0.436 nan 8.310 nan 0.000 0.495 131 L N 4.042 125.227 121.223 -0.064 0.000 2.872 131 L HA 0.447 4.787 4.340 -0.001 0.000 0.245 131 L C -0.189 176.683 176.870 0.003 0.000 1.211 131 L CA 0.124 54.929 54.840 -0.058 0.000 1.013 131 L CB -0.198 41.819 42.059 -0.069 0.000 1.326 131 L HN 0.565 nan 8.230 nan 0.000 0.525 132 D N -0.560 119.855 120.400 0.024 0.000 2.350 132 D HA 0.202 4.841 4.640 -0.001 0.000 0.249 132 D C 1.420 177.793 176.300 0.123 0.000 1.119 132 D CA 0.342 54.380 54.000 0.063 0.000 0.886 132 D CB 1.732 42.566 40.800 0.058 0.000 1.195 132 D HN 0.174 nan 8.370 nan 0.000 0.437 133 G N 1.818 110.701 108.800 0.139 0.000 2.470 133 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 133 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 133 G C 0.941 175.990 174.900 0.250 0.000 1.121 133 G CA 0.546 45.767 45.100 0.201 0.000 0.766 133 G HN 0.551 nan 8.290 nan 0.000 0.553 134 D N 0.407 120.928 120.400 0.201 0.000 2.354 134 D HA -0.050 4.590 4.640 -0.001 0.000 0.209 134 D C 2.214 178.725 176.300 0.352 0.000 1.015 134 D CA 1.002 55.131 54.000 0.214 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 -2.050 118.047 119.914 0.305 0.000 3.455 135 V HA 0.275 4.395 4.120 -0.001 0.000 0.250 135 V C 0.845 176.996 176.094 0.095 0.000 1.230 135 V CA 0.798 63.235 62.300 0.229 0.000 1.105 135 V CB -0.069 31.811 31.823 0.095 0.000 0.850 135 V HN 0.263 nan 8.190 nan 0.000 0.461 136 T N 0.975 115.610 114.554 0.136 0.000 2.847 136 T HA 0.758 5.108 4.350 -0.001 0.000 0.291 136 T C -0.972 173.915 174.700 0.310 0.000 0.998 136 T CA -0.477 61.608 62.100 -0.024 0.000 0.967 136 T CB 1.213 70.015 68.868 -0.109 0.000 0.954 136 T HN 0.697 nan 8.240 nan 0.000 0.441 137 F N 1.685 121.829 119.950 0.322 0.000 2.685 137 F HA 0.936 5.463 4.527 -0.001 0.000 0.315 137 F C -1.919 173.937 175.800 0.093 0.000 1.126 137 F CA -2.083 56.081 58.000 0.275 0.000 0.950 137 F CB 1.402 40.544 39.000 0.237 0.000 1.360 137 F HN 0.534 nan 8.300 nan 0.000 0.469 138 F N 0.646 120.421 119.950 -0.293 0.000 2.588 138 F HA 0.842 5.369 4.527 -0.000 0.000 0.314 138 F C -0.691 174.726 175.800 -0.638 0.000 1.134 138 F CA -1.141 56.500 58.000 -0.599 0.000 0.961 138 F CB 1.865 40.167 39.000 -1.162 0.000 1.239 138 F HN 0.981 nan 8.300 nan 0.000 0.448 139 G N 2.287 110.369 108.800 -1.196 0.000 2.684 139 G HA2 0.858 4.817 3.960 -0.001 0.000 0.290 139 G HA3 0.858 4.817 3.960 -0.001 0.000 0.290 139 G C -2.371 171.786 174.900 -1.238 0.000 1.425 139 G CA -0.446 43.878 45.100 -1.294 0.000 0.822 139 G HN 1.206 nan 8.290 nan 0.000 0.482 140 A N -0.267 122.202 122.820 -0.584 0.000 2.488 140 A HA 0.792 5.112 4.320 -0.001 0.000 0.298 140 A C -1.542 176.120 177.584 0.130 0.000 1.044 140 A CA -0.510 51.400 52.037 -0.211 0.000 0.693 140 A CB 1.769 20.585 19.000 -0.307 0.000 1.272 140 A HN 1.510 nan 8.150 nan 0.000 0.402 141 L N 1.634 123.073 121.223 0.360 0.000 2.410 141 L HA 0.640 4.980 4.340 -0.001 0.000 0.270 141 L C -0.338 176.734 176.870 0.336 0.000 0.983 141 L CA -0.649 54.412 54.840 0.368 0.000 0.822 141 L CB 1.712 44.022 42.059 0.419 0.000 1.285 141 L HN 0.799 nan 8.230 nan 0.000 0.409 142 K N 5.156 125.659 120.400 0.173 0.000 2.297 142 K HA 0.451 4.770 4.320 -0.001 0.000 0.286 142 K C -0.985 175.535 176.600 -0.133 0.000 1.053 142 K CA -0.475 55.677 56.287 -0.225 0.000 0.940 142 K CB 0.727 33.042 32.500 -0.307 0.000 1.019 142 K HN 0.634 nan 8.250 nan 0.000 0.475 143 L N 5.196 126.322 121.223 -0.162 0.000 2.418 143 L HA 0.267 4.607 4.340 -0.001 0.000 0.265 143 L C 0.529 177.354 176.870 -0.075 0.000 1.143 143 L CA -0.757 54.050 54.840 -0.056 0.000 0.809 143 L CB 0.588 42.653 42.059 0.009 0.000 1.124 143 L HN 0.585 nan 8.230 nan 0.000 0.456 144 L N 0.000 121.195 121.223 -0.046 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.001 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 -0.030 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502