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 3ms1_1_J DATA FIRST_RESID 25 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKL 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.616 176.600 0.027 0.000 0.988 25 K CA 0.000 56.294 56.287 0.012 0.000 0.838 25 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 26 T N 1.593 116.162 114.554 0.026 0.000 2.937 26 T HA -0.064 4.286 4.350 0.000 0.000 0.316 26 T C -0.132 174.610 174.700 0.069 0.000 1.079 26 T CA 0.139 62.270 62.100 0.052 0.000 1.131 26 T CB -0.036 68.855 68.868 0.038 0.000 1.000 26 T HN 0.371 nan 8.240 nan 0.000 0.549 27 Y N 2.799 123.090 120.300 -0.015 0.000 2.895 27 Y HA 0.140 4.690 4.550 0.000 0.000 0.334 27 Y C -0.208 175.674 175.900 -0.031 0.000 1.261 27 Y CA -0.222 57.867 58.100 -0.018 0.000 1.560 27 Y CB 0.144 38.596 38.460 -0.013 0.000 1.253 27 Y HN 0.300 nan 8.280 nan 0.000 0.582 28 V N 9.853 129.345 119.914 -0.702 0.000 2.259 28 V HA 0.244 4.364 4.120 0.000 0.000 0.267 28 V C -1.786 173.696 176.094 -1.020 0.000 1.051 28 V CA -1.646 60.264 62.300 -0.651 0.000 0.830 28 V CB 0.193 31.825 31.823 -0.318 0.000 1.080 28 V HN 0.732 nan 8.190 nan 0.000 0.467 29 P HA 0.335 nan 4.420 nan 0.000 0.272 29 P C -0.430 176.714 177.300 -0.259 0.000 1.254 29 P CA -0.177 62.567 63.100 -0.592 0.000 0.795 29 P CB 1.521 33.112 31.700 -0.181 0.000 1.022 30 K N -1.098 119.251 120.400 -0.084 0.000 2.213 30 K HA 0.239 4.559 4.320 0.000 0.000 0.254 30 K C -0.189 176.405 176.600 -0.012 0.000 1.062 30 K CA -0.873 55.384 56.287 -0.050 0.000 0.884 30 K CB 0.640 33.126 32.500 -0.024 0.000 1.437 30 K HN 0.327 nan 8.250 nan 0.000 0.464 31 Q N 1.363 121.160 119.800 -0.004 0.000 2.304 31 Q HA 0.064 4.404 4.340 0.000 0.000 0.315 31 Q C -0.564 175.454 176.000 0.029 0.000 1.075 31 Q CA 0.535 56.345 55.803 0.011 0.000 0.988 31 Q CB 0.293 29.038 28.738 0.013 0.000 1.146 31 Q HN 0.229 nan 8.270 nan 0.000 0.383 32 V N 2.201 122.137 119.914 0.037 0.000 2.638 32 V HA 0.143 4.263 4.120 0.000 0.000 0.306 32 V C -0.089 176.040 176.094 0.059 0.000 1.052 32 V CA -0.970 61.360 62.300 0.051 0.000 0.885 32 V CB 2.206 34.063 31.823 0.057 0.000 0.999 32 V HN 0.677 nan 8.190 nan 0.000 0.424 33 E N 6.472 126.708 120.200 0.060 0.000 2.384 33 E HA 0.223 4.573 4.350 0.000 0.000 0.266 33 E C -2.230 174.413 176.600 0.071 0.000 1.012 33 E CA -1.233 55.205 56.400 0.063 0.000 0.901 33 E CB 0.692 30.430 29.700 0.064 0.000 0.967 33 E HN 0.443 nan 8.360 nan 0.000 0.435 34 P HA 0.006 nan 4.420 nan 0.000 0.265 34 P C -0.838 176.460 177.300 -0.002 0.000 1.222 34 P CA 0.181 63.279 63.100 -0.002 0.000 0.767 34 P CB 0.323 31.834 31.700 -0.314 0.000 0.801 35 R N 4.175 124.719 120.500 0.073 0.000 2.220 35 R HA 0.156 4.496 4.340 0.000 0.000 0.340 35 R C -0.447 175.926 176.300 0.120 0.000 1.076 35 R CA -0.503 55.677 56.100 0.133 0.000 0.920 35 R CB 0.046 30.433 30.300 0.145 0.000 1.062 35 R HN 0.346 nan 8.270 nan 0.000 0.469 36 W N 3.445 124.775 121.300 0.049 0.000 2.093 36 W HA 0.323 4.983 4.660 0.000 0.000 0.352 36 W C -0.144 176.392 176.519 0.027 0.000 1.294 36 W CA -0.065 57.314 57.345 0.056 0.000 1.290 36 W CB 0.666 30.112 29.460 -0.024 0.000 1.149 36 W HN 0.123 nan 8.180 nan 0.000 0.606 37 V N 3.012 123.083 119.914 0.262 0.000 2.932 37 V HA 0.319 4.439 4.120 0.000 0.000 0.307 37 V C -1.115 175.023 176.094 0.074 0.000 1.147 37 V CA -1.214 61.154 62.300 0.114 0.000 0.951 37 V CB 1.968 33.815 31.823 0.041 0.000 1.031 37 V HN 0.344 nan 8.190 nan 0.000 0.426 38 L N 5.280 126.515 121.223 0.020 0.000 2.287 38 L HA 0.658 4.998 4.340 0.000 0.000 0.287 38 L C -0.933 175.938 176.870 0.002 0.000 1.022 38 L CA -0.117 54.714 54.840 -0.014 0.000 0.814 38 L CB 1.120 43.150 42.059 -0.048 0.000 1.217 38 L HN 0.620 nan 8.230 nan 0.000 0.420 39 I N 3.929 124.504 120.570 0.008 0.000 2.436 39 I HA 0.238 4.408 4.170 0.000 0.000 0.289 39 I C -0.132 175.995 176.117 0.018 0.000 1.010 39 I CA -0.706 60.597 61.300 0.006 0.000 1.098 39 I CB 2.218 40.214 38.000 -0.007 0.000 1.266 39 I HN 0.505 nan 8.210 nan 0.000 0.434 40 D N 4.053 124.463 120.400 0.017 0.000 2.414 40 D HA 0.541 5.181 4.640 0.000 0.000 0.251 40 D C 0.365 176.676 176.300 0.019 0.000 1.252 40 D CA 0.133 54.147 54.000 0.023 0.000 0.999 40 D CB 1.488 42.301 40.800 0.021 0.000 1.093 40 D HN 0.647 nan 8.370 nan 0.000 0.515 41 A N 0.046 122.880 122.820 0.023 0.000 2.709 41 A HA 0.106 4.426 4.320 0.000 0.000 0.212 41 A C -0.102 177.495 177.584 0.022 0.000 1.280 41 A CA 0.047 52.096 52.037 0.021 0.000 1.034 41 A CB -0.723 18.291 19.000 0.024 0.000 1.255 41 A HN 0.576 nan 8.150 nan 0.000 0.547 42 E N -0.033 120.181 120.200 0.023 0.000 2.415 42 E HA 0.400 4.750 4.350 0.000 0.000 0.263 42 E C 1.084 177.694 176.600 0.017 0.000 0.995 42 E CA 0.325 56.737 56.400 0.021 0.000 0.915 42 E CB 0.332 30.045 29.700 0.021 0.000 0.951 42 E HN 1.234 nan 8.360 nan 0.000 0.449 43 G N 3.135 111.945 108.800 0.017 0.000 2.238 43 G HA2 -0.340 3.620 3.960 0.000 0.000 0.270 43 G HA3 -0.340 3.620 3.960 0.000 0.000 0.270 43 G C 0.046 174.954 174.900 0.014 0.000 0.977 43 G CA 0.637 45.746 45.100 0.015 0.000 0.639 43 G HN 0.525 nan 8.290 nan 0.000 0.544 44 K N 1.918 122.326 120.400 0.014 0.000 2.412 44 K HA 0.300 4.620 4.320 0.000 0.000 0.281 44 K C 0.712 177.321 176.600 0.015 0.000 1.027 44 K CA 0.159 56.453 56.287 0.012 0.000 0.989 44 K CB 0.384 32.890 32.500 0.011 0.000 0.935 44 K HN 0.227 nan 8.250 nan 0.000 0.475 45 T N 3.716 118.277 114.554 0.013 0.000 2.928 45 T HA -0.031 4.319 4.350 0.000 0.000 0.305 45 T C 1.770 176.481 174.700 0.018 0.000 1.035 45 T CA -0.410 61.699 62.100 0.015 0.000 1.145 45 T CB 0.583 69.457 68.868 0.011 0.000 0.963 45 T HN 0.437 nan 8.240 nan 0.000 0.545 46 L N 4.154 125.393 121.223 0.026 0.000 1.971 46 L HA -0.016 4.324 4.340 0.000 0.000 0.215 46 L C 2.481 179.368 176.870 0.029 0.000 1.072 46 L CA 2.512 57.373 54.840 0.035 0.000 0.758 46 L CB -1.231 40.859 42.059 0.051 0.000 0.889 46 L HN 0.828 nan 8.230 nan 0.000 0.433 47 G N -1.129 107.685 108.800 0.023 0.000 2.404 47 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 47 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 47 G C 1.573 176.478 174.900 0.008 0.000 1.174 47 G CA 0.569 45.679 45.100 0.016 0.000 0.780 47 G HN 0.308 nan 8.290 nan 0.000 0.537 48 R N -0.008 120.495 120.500 0.005 0.000 2.091 48 R HA -0.049 4.291 4.340 0.000 0.000 0.238 48 R C 2.431 178.729 176.300 -0.004 0.000 1.136 48 R CA 1.066 57.166 56.100 -0.001 0.000 0.959 48 R CB -1.259 29.041 30.300 -0.000 0.000 0.856 48 R HN 0.465 nan 8.270 nan 0.000 0.437 49 L N 0.841 122.064 121.223 -0.000 0.000 2.044 49 L HA 0.058 4.398 4.340 0.000 0.000 0.205 49 L C 2.292 179.157 176.870 -0.009 0.000 1.075 49 L CA 2.006 56.843 54.840 -0.005 0.000 0.747 49 L CB -0.933 41.126 42.059 0.001 0.000 0.903 49 L HN 0.138 nan 8.230 nan 0.000 0.435 50 A N -1.278 121.542 122.820 -0.000 0.000 1.940 50 A HA -0.229 4.091 4.320 0.000 0.000 0.219 50 A C 2.261 179.839 177.584 -0.010 0.000 1.176 50 A CA 2.336 54.373 52.037 -0.000 0.000 0.631 50 A CB -1.334 17.678 19.000 0.020 0.000 0.814 50 A HN 0.546 nan 8.150 nan 0.000 0.446 51 T N -0.215 114.332 114.554 -0.011 0.000 2.607 51 T HA -0.169 4.181 4.350 0.000 0.000 0.267 51 T C 2.085 176.766 174.700 -0.033 0.000 1.049 51 T CA 1.716 63.804 62.100 -0.020 0.000 1.162 51 T CB -0.185 68.672 68.868 -0.018 0.000 0.863 51 T HN 0.333 nan 8.240 nan 0.000 0.424 52 K N 0.693 121.072 120.400 -0.035 0.000 2.097 52 K HA 0.062 4.382 4.320 0.000 0.000 0.206 52 K C 2.251 178.814 176.600 -0.062 0.000 1.049 52 K CA 0.954 57.211 56.287 -0.049 0.000 0.933 52 K CB -0.613 31.859 32.500 -0.045 0.000 0.717 52 K HN 0.437 nan 8.250 nan 0.000 0.442 53 I N 0.589 121.127 120.570 -0.053 0.000 2.286 53 I HA -0.278 3.892 4.170 0.000 0.000 0.248 53 I C 2.368 178.444 176.117 -0.067 0.000 1.115 53 I CA 1.192 62.454 61.300 -0.064 0.000 1.392 53 I CB -0.346 37.620 38.000 -0.057 0.000 1.065 53 I HN 0.047 nan 8.210 nan 0.000 0.418 54 A N 0.470 123.259 122.820 -0.051 0.000 1.872 54 A HA -0.145 4.175 4.320 0.000 0.000 0.214 54 A C 2.371 179.920 177.584 -0.058 0.000 1.187 54 A CA 2.077 54.088 52.037 -0.044 0.000 0.614 54 A CB -1.035 17.950 19.000 -0.025 0.000 0.826 54 A HN 0.343 nan 8.150 nan 0.000 0.442 55 T N 0.318 114.831 114.554 -0.068 0.000 2.803 55 T HA -0.106 4.244 4.350 0.000 0.000 0.269 55 T C 1.522 176.189 174.700 -0.055 0.000 1.052 55 T CA 1.554 63.601 62.100 -0.088 0.000 1.136 55 T CB -0.243 68.577 68.868 -0.081 0.000 0.864 55 T HN 0.198 nan 8.240 nan 0.000 0.467 56 L N 0.396 121.580 121.223 -0.066 0.000 2.418 56 L HA 0.194 4.534 4.340 0.000 0.000 0.218 56 L C 2.077 178.928 176.870 -0.031 0.000 1.125 56 L CA 0.565 55.351 54.840 -0.091 0.000 0.835 56 L CB -0.691 41.229 42.059 -0.230 0.000 0.953 56 L HN 0.192 nan 8.230 nan 0.000 0.454 57 L N 0.383 121.576 121.223 -0.051 0.000 2.017 57 L HA -0.112 4.228 4.340 0.000 0.000 0.208 57 L C 1.447 178.306 176.870 -0.019 0.000 1.073 57 L CA 1.360 56.160 54.840 -0.067 0.000 0.745 57 L CB -0.595 41.420 42.059 -0.074 0.000 0.894 57 L HN 0.387 nan 8.230 nan 0.000 0.432 58 R N -1.554 118.957 120.500 0.019 0.000 2.532 58 R HA 0.418 4.758 4.340 0.000 0.000 0.272 58 R C 0.943 177.340 176.300 0.162 0.000 1.032 58 R CA 0.051 56.223 56.100 0.120 0.000 1.089 58 R CB -0.110 30.250 30.300 0.100 0.000 1.098 58 R HN 0.077 nan 8.270 nan 0.000 0.526 59 G N 0.851 109.888 108.800 0.395 0.000 3.229 59 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 59 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 59 G C 0.792 175.753 174.900 0.100 0.000 1.256 59 G CA -0.169 45.107 45.100 0.295 0.000 1.042 59 G HN 0.765 nan 8.290 nan 0.000 0.497 60 K N 0.642 120.827 120.400 -0.358 0.000 2.283 60 K HA -0.137 4.183 4.320 0.000 0.000 0.202 60 K C 2.232 178.653 176.600 -0.298 0.000 1.048 60 K CA 1.198 57.024 56.287 -0.768 0.000 0.948 60 K CB -0.088 31.911 32.500 -0.836 0.000 0.742 60 K HN 0.676 nan 8.250 nan 0.000 0.458 61 H N -0.885 118.099 119.070 -0.144 0.000 2.372 61 H HA 0.009 4.565 4.556 0.000 0.000 0.301 61 H C 0.536 175.860 175.328 -0.007 0.000 1.065 61 H CA 0.252 56.257 56.048 -0.071 0.000 1.364 61 H CB -0.340 29.395 29.762 -0.046 0.000 1.406 61 H HN -0.037 nan 8.280 nan 0.000 0.521 62 R N 2.908 122.976 120.500 -0.721 0.000 2.442 62 R HA 0.054 4.394 4.340 0.000 0.000 0.291 62 R C -1.516 174.737 176.300 -0.077 0.000 1.069 62 R CA -1.435 54.453 56.100 -0.354 0.000 1.022 62 R CB 0.662 30.731 30.300 -0.385 0.000 0.976 62 R HN 0.162 nan 8.270 nan 0.000 0.443 63 P HA -0.087 nan 4.420 nan 0.000 0.228 63 P C -0.589 176.762 177.300 0.085 0.000 1.151 63 P CA 0.939 64.061 63.100 0.037 0.000 0.770 63 P CB 0.223 31.932 31.700 0.014 0.000 0.786 64 D N -0.990 119.460 120.400 0.083 0.000 2.538 64 D HA -0.003 4.637 4.640 0.000 0.000 0.234 64 D C 0.312 176.714 176.300 0.170 0.000 1.191 64 D CA -0.265 53.815 54.000 0.133 0.000 0.828 64 D CB -0.846 40.025 40.800 0.118 0.000 0.981 64 D HN 0.316 nan 8.370 nan 0.000 0.490 65 W N 1.307 122.602 121.300 -0.008 0.000 2.170 65 W HA 0.173 4.833 4.660 0.000 0.000 0.342 65 W C -0.874 175.647 176.519 0.002 0.000 1.294 65 W CA 0.418 57.751 57.345 -0.020 0.000 1.246 65 W CB 0.726 30.170 29.460 -0.027 0.000 1.156 65 W HN -0.166 nan 8.180 nan 0.000 0.572 66 T N 7.037 120.848 114.554 -1.239 0.000 3.566 66 T HA 0.082 4.432 4.350 0.000 0.000 0.330 66 T C -1.532 172.309 174.700 -1.432 0.000 0.877 66 T CA -0.703 60.753 62.100 -1.073 0.000 1.030 66 T CB 1.679 70.246 68.868 -0.501 0.000 1.033 66 T HN 0.285 nan 8.240 nan 0.000 0.463 67 P HA -0.139 nan 4.420 nan 0.000 0.219 67 P C 1.282 178.370 177.300 -0.354 0.000 1.146 67 P CA 1.112 63.830 63.100 -0.636 0.000 0.808 67 P CB 0.376 32.031 31.700 -0.076 0.000 0.779 68 N N 0.577 119.081 118.700 -0.328 0.000 2.022 68 N HA -0.146 4.594 4.740 0.000 0.000 0.194 68 N C 1.809 177.206 175.510 -0.189 0.000 1.057 68 N CA 1.691 54.620 53.050 -0.203 0.000 0.849 68 N CB -1.273 37.107 38.487 -0.179 0.000 1.044 68 N HN -0.101 nan 8.380 nan 0.000 0.424 69 V N -0.042 119.736 119.914 -0.226 0.000 2.427 69 V HA 0.146 4.266 4.120 0.000 0.000 0.248 69 V C 0.305 176.316 176.094 -0.139 0.000 1.051 69 V CA 1.431 63.633 62.300 -0.164 0.000 1.048 69 V CB -1.622 30.105 31.823 -0.159 0.000 0.666 69 V HN 0.700 nan 8.190 nan 0.000 0.456 70 A N 0.618 123.317 122.820 -0.203 0.000 1.524 70 A HA -0.110 4.210 4.320 0.000 0.000 0.196 70 A C -0.071 177.492 177.584 -0.035 0.000 1.263 70 A CA 1.126 53.107 52.037 -0.094 0.000 0.624 70 A CB -1.651 17.332 19.000 -0.029 0.000 1.151 70 A HN 1.578 nan 8.150 nan 0.000 0.179 71 M N 1.481 121.092 119.600 0.018 0.000 3.320 71 M HA 0.529 5.009 4.480 0.000 0.000 0.414 71 M C 0.481 176.836 176.300 0.092 0.000 1.553 71 M CA -0.432 54.892 55.300 0.040 0.000 0.742 71 M CB -0.230 32.384 32.600 0.024 0.000 1.434 71 M HN 1.634 nan 8.290 nan 0.000 0.505 72 G N 0.173 109.026 108.800 0.089 0.000 2.614 72 G HA2 0.357 4.317 3.960 0.000 0.000 0.239 72 G HA3 0.357 4.317 3.960 0.000 0.000 0.239 72 G C -0.677 174.237 174.900 0.022 0.000 1.240 72 G CA -0.365 44.791 45.100 0.093 0.000 0.842 72 G HN 0.450 nan 8.290 nan 0.000 0.584 73 D N -0.046 120.403 120.400 0.082 0.000 2.350 73 D HA 0.161 4.801 4.640 0.000 0.000 0.249 73 D C 0.062 176.313 176.300 -0.082 0.000 1.119 73 D CA 0.108 54.144 54.000 0.059 0.000 0.886 73 D CB 0.678 41.535 40.800 0.095 0.000 1.195 73 D HN 0.096 nan 8.370 nan 0.000 0.437 74 F N 1.464 121.190 119.950 -0.373 0.000 2.518 74 F HA 0.043 4.570 4.527 0.000 0.000 0.375 74 F C 0.616 176.279 175.800 -0.228 0.000 1.097 74 F CA -0.129 57.565 58.000 -0.511 0.000 1.108 74 F CB -0.012 38.172 39.000 -1.361 0.000 1.078 74 F HN -0.058 nan 8.300 nan 0.000 0.564 75 V N 5.528 125.400 119.914 -0.071 0.000 2.407 75 V HA 0.377 4.497 4.120 0.000 0.000 0.278 75 V C -0.124 175.979 176.094 0.016 0.000 1.037 75 V CA -0.637 61.650 62.300 -0.022 0.000 0.900 75 V CB 1.550 33.324 31.823 -0.082 0.000 0.983 75 V HN 0.357 nan 8.190 nan 0.000 0.459 76 V N 6.192 126.151 119.914 0.075 0.000 2.487 76 V HA 0.523 4.643 4.120 0.000 0.000 0.298 76 V C -0.185 175.938 176.094 0.049 0.000 1.028 76 V CA -0.501 61.853 62.300 0.090 0.000 0.860 76 V CB 1.956 33.888 31.823 0.181 0.000 0.991 76 V HN 0.606 nan 8.190 nan 0.000 0.427 77 V N 5.292 125.219 119.914 0.022 0.000 2.769 77 V HA 0.817 4.937 4.120 0.000 0.000 0.312 77 V C -0.163 175.990 176.094 0.099 0.000 1.058 77 V CA -0.558 61.758 62.300 0.027 0.000 0.952 77 V CB 2.109 33.918 31.823 -0.024 0.000 1.019 77 V HN 0.794 nan 8.190 nan 0.000 0.445 78 V N -0.462 119.509 119.914 0.095 0.000 3.181 78 V HA 0.630 4.750 4.120 0.000 0.000 0.308 78 V C -0.205 175.937 176.094 0.081 0.000 1.214 78 V CA -1.040 61.337 62.300 0.128 0.000 1.053 78 V CB 1.616 33.519 31.823 0.134 0.000 1.069 78 V HN 0.919 nan 8.190 nan 0.000 0.441 79 N N -0.136 118.613 118.700 0.082 0.000 2.756 79 N HA -0.199 4.541 4.740 0.000 0.000 0.248 79 N C 1.126 176.666 175.510 0.049 0.000 1.062 79 N CA 0.490 53.575 53.050 0.058 0.000 0.696 79 N CB -0.632 37.883 38.487 0.046 0.000 0.946 79 N HN 1.239 nan 8.380 nan 0.000 0.548 80 A N 1.049 123.901 122.820 0.054 0.000 1.877 80 A HA -0.230 4.090 4.320 0.000 0.000 0.216 80 A C 1.917 179.524 177.584 0.039 0.000 1.186 80 A CA 2.133 54.195 52.037 0.041 0.000 0.620 80 A CB -0.287 18.738 19.000 0.041 0.000 0.822 80 A HN 0.633 nan 8.150 nan 0.000 0.443 81 D N -0.027 120.397 120.400 0.040 0.000 2.221 81 D HA -0.184 4.456 4.640 0.000 0.000 0.204 81 D C 1.433 177.751 176.300 0.030 0.000 0.982 81 D CA 1.233 55.252 54.000 0.033 0.000 0.857 81 D CB -0.412 40.406 40.800 0.031 0.000 0.934 81 D HN 0.276 nan 8.370 nan 0.000 0.475 82 K N 0.155 120.574 120.400 0.031 0.000 2.362 82 K HA 0.060 4.380 4.320 0.000 0.000 0.200 82 K C 0.755 177.370 176.600 0.026 0.000 1.046 82 K CA -0.077 56.226 56.287 0.027 0.000 0.952 82 K CB -0.208 32.308 32.500 0.027 0.000 0.753 82 K HN 0.375 nan 8.250 nan 0.000 0.466 83 I N 3.177 123.764 120.570 0.029 0.000 2.828 83 I HA -0.148 4.022 4.170 0.000 0.000 0.292 83 I C 1.049 177.183 176.117 0.028 0.000 1.206 83 I CA 0.348 61.666 61.300 0.029 0.000 1.420 83 I CB 0.163 38.184 38.000 0.035 0.000 1.368 83 I HN -0.052 nan 8.210 nan 0.000 0.556 84 R N 4.746 125.260 120.500 0.024 0.000 2.649 84 R HA 0.647 4.987 4.340 0.000 0.000 0.270 84 R C -0.619 175.697 176.300 0.026 0.000 1.105 84 R CA -0.584 55.530 56.100 0.023 0.000 1.193 84 R CB 1.506 31.816 30.300 0.018 0.000 1.120 84 R HN 0.453 nan 8.270 nan 0.000 0.561 85 V N 0.440 120.368 119.914 0.024 0.000 2.882 85 V HA 0.142 4.262 4.120 0.000 0.000 0.295 85 V C -0.635 175.470 176.094 0.018 0.000 1.273 85 V CA -0.594 61.720 62.300 0.024 0.000 0.949 85 V CB 2.270 34.114 31.823 0.034 0.000 1.071 85 V HN 0.996 nan 8.190 nan 0.000 0.432 86 T N 3.550 118.113 114.554 0.014 0.000 2.919 86 T HA 0.621 4.971 4.350 0.000 0.000 0.302 86 T C 0.973 175.678 174.700 0.009 0.000 1.031 86 T CA 0.732 62.838 62.100 0.010 0.000 1.127 86 T CB 1.023 69.895 68.868 0.007 0.000 0.952 86 T HN 2.453 nan 8.240 nan 0.000 0.540 87 G N 2.799 111.603 108.800 0.008 0.000 2.574 87 G HA2 -0.255 3.705 3.960 0.000 0.000 0.295 87 G HA3 -0.255 3.705 3.960 0.000 0.000 0.295 87 G C -0.286 174.619 174.900 0.007 0.000 1.300 87 G CA -0.290 44.814 45.100 0.006 0.000 0.944 87 G HN 0.963 nan 8.290 nan 0.000 0.551 88 K N 1.195 121.598 120.400 0.005 0.000 2.253 88 K HA 0.157 4.477 4.320 0.000 0.000 0.273 88 K C 0.862 177.466 176.600 0.007 0.000 1.118 88 K CA 0.630 56.920 56.287 0.006 0.000 1.100 88 K CB 0.796 33.298 32.500 0.003 0.000 0.932 88 K HN 0.490 nan 8.250 nan 0.000 0.433 89 K N 1.232 121.640 120.400 0.013 0.000 2.826 89 K HA 0.094 4.414 4.320 0.000 0.000 0.195 89 K C 1.728 178.349 176.600 0.035 0.000 1.516 89 K CA 0.097 56.395 56.287 0.018 0.000 1.213 89 K CB -0.144 32.368 32.500 0.021 0.000 1.762 89 K HN 0.124 nan 8.250 nan 0.000 0.583 90 L N 2.246 123.490 121.223 0.035 0.000 2.127 90 L HA -0.132 4.208 4.340 0.000 0.000 0.211 90 L C 1.832 178.726 176.870 0.039 0.000 1.089 90 L CA 1.841 56.706 54.840 0.042 0.000 0.757 90 L CB -0.374 41.703 42.059 0.030 0.000 0.899 90 L HN 0.233 nan 8.230 nan 0.000 0.434 91 E N -1.670 118.547 120.200 0.028 0.000 2.290 91 E HA -0.073 4.277 4.350 0.000 0.000 0.197 91 E C 2.003 178.616 176.600 0.021 0.000 0.948 91 E CA 0.012 56.426 56.400 0.023 0.000 0.895 91 E CB -0.019 29.689 29.700 0.015 0.000 0.865 91 E HN 0.387 nan 8.360 nan 0.000 0.486 92 Q N 1.848 121.658 119.800 0.015 0.000 2.061 92 Q HA -0.053 4.287 4.340 0.000 0.000 0.195 92 Q C 0.643 176.641 176.000 -0.003 0.000 0.967 92 Q CA 0.740 56.545 55.803 0.004 0.000 0.829 92 Q CB 0.071 28.807 28.738 -0.003 0.000 0.900 92 Q HN -0.127 nan 8.270 nan 0.000 0.450 93 K N 1.319 121.717 120.400 -0.002 0.000 2.491 93 K HA -0.011 4.309 4.320 0.000 0.000 0.279 93 K C -0.949 175.637 176.600 -0.024 0.000 1.026 93 K CA 0.337 56.599 56.287 -0.041 0.000 1.070 93 K CB -0.078 32.411 32.500 -0.018 0.000 0.887 93 K HN 0.073 nan 8.250 nan 0.000 0.481 94 I N 4.801 125.302 120.570 -0.115 0.000 2.569 94 I HA 0.346 4.516 4.170 0.000 0.000 0.296 94 I C -0.869 175.133 176.117 -0.191 0.000 1.028 94 I CA -0.769 60.505 61.300 -0.043 0.000 1.082 94 I CB 1.443 39.431 38.000 -0.020 0.000 1.264 94 I HN 0.405 nan 8.210 nan 0.000 0.429 95 Y N 1.579 121.860 120.300 -0.031 0.000 2.528 95 Y HA 0.754 5.304 4.550 0.000 0.000 0.335 95 Y C 0.083 175.961 175.900 -0.037 0.000 1.093 95 Y CA -0.859 57.208 58.100 -0.055 0.000 1.134 95 Y CB 2.250 40.652 38.460 -0.096 0.000 1.253 95 Y HN 0.446 nan 8.280 nan 0.000 0.478 96 T N 3.367 117.985 114.554 0.107 0.000 2.840 96 T HA 0.472 4.822 4.350 0.000 0.000 0.287 96 T C -0.663 174.092 174.700 0.091 0.000 0.991 96 T CA -1.012 61.136 62.100 0.081 0.000 0.964 96 T CB 0.715 69.612 68.868 0.048 0.000 0.954 96 T HN 0.267 nan 8.240 nan 0.000 0.438 97 R N 2.720 123.281 120.500 0.102 0.000 2.320 97 R HA 0.274 4.614 4.340 0.000 0.000 0.319 97 R C -1.553 174.835 176.300 0.145 0.000 0.969 97 R CA -0.685 55.477 56.100 0.104 0.000 0.857 97 R CB 1.278 31.618 30.300 0.068 0.000 1.160 97 R HN 0.729 nan 8.270 nan 0.000 0.491 98 Y N 2.427 122.750 120.300 0.038 0.000 2.369 98 Y HA 0.216 4.766 4.550 0.000 0.000 0.337 98 Y C 0.135 176.069 175.900 0.057 0.000 0.961 98 Y CA -0.557 57.569 58.100 0.043 0.000 1.186 98 Y CB 0.947 39.426 38.460 0.032 0.000 1.139 98 Y HN 0.585 nan 8.280 nan 0.000 0.494 99 S N 2.481 117.914 115.700 -0.446 0.000 2.614 99 S HA 0.315 4.785 4.470 0.000 0.000 0.265 99 S C 1.330 175.482 174.600 -0.748 0.000 1.303 99 S CA -0.309 57.677 58.200 -0.357 0.000 1.000 99 S CB 1.362 64.503 63.200 -0.099 0.000 0.935 99 S HN 0.983 nan 8.310 nan 0.000 0.551 100 G N -0.544 108.078 108.800 -0.297 0.000 2.559 100 G HA2 0.051 4.011 3.960 0.000 0.000 0.216 100 G HA3 0.051 4.011 3.960 0.000 0.000 0.216 100 G C -0.124 174.583 174.900 -0.322 0.000 1.126 100 G CA 0.301 45.227 45.100 -0.290 0.000 0.778 100 G HN 0.649 nan 8.290 nan 0.000 0.543 101 Y N 0.595 120.740 120.300 -0.257 0.000 2.301 101 Y HA 0.382 4.932 4.550 0.000 0.000 0.328 101 Y C -1.820 174.017 175.900 -0.106 0.000 1.242 101 Y CA -2.726 55.293 58.100 -0.135 0.000 1.323 101 Y CB 0.541 38.938 38.460 -0.105 0.000 1.266 101 Y HN -0.110 nan 8.280 nan 0.000 0.527 102 P HA 0.105 nan 4.420 nan 0.000 0.264 102 P C 0.653 178.015 177.300 0.104 0.000 1.193 102 P CA 1.219 64.386 63.100 0.113 0.000 0.763 102 P CB 0.503 32.257 31.700 0.089 0.000 0.810 103 G N 2.728 111.603 108.800 0.125 0.000 2.184 103 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 103 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 103 G C 0.999 175.952 174.900 0.089 0.000 0.975 103 G CA 0.113 45.274 45.100 0.101 0.000 0.642 103 G HN 0.836 nan 8.290 nan 0.000 0.536 104 G N 0.509 109.343 108.800 0.057 0.000 3.262 104 G HA2 0.382 4.342 3.960 0.000 0.000 0.222 104 G HA3 0.382 4.342 3.960 0.000 0.000 0.222 104 G C 1.292 176.227 174.900 0.058 0.000 1.269 104 G CA 0.733 45.816 45.100 -0.028 0.000 1.032 104 G HN 1.279 nan 8.290 nan 0.000 0.502 105 L N -1.527 119.816 121.223 0.200 0.000 2.650 105 L HA 0.331 4.671 4.340 0.000 0.000 0.235 105 L C 1.173 178.127 176.870 0.141 0.000 1.149 105 L CA -0.647 54.349 54.840 0.260 0.000 0.887 105 L CB -0.789 41.387 42.059 0.195 0.000 1.021 105 L HN 0.055 nan 8.230 nan 0.000 0.441 106 K N 2.834 123.288 120.400 0.090 0.000 2.454 106 K HA -0.177 4.143 4.320 0.000 0.000 0.261 106 K C -0.102 176.539 176.600 0.068 0.000 1.053 106 K CA 1.118 57.441 56.287 0.060 0.000 1.159 106 K CB 0.154 32.676 32.500 0.036 0.000 0.786 106 K HN 0.729 nan 8.250 nan 0.000 0.485 107 K N 4.487 124.922 120.400 0.058 0.000 2.375 107 K HA 0.577 4.897 4.320 0.000 0.000 0.249 107 K C -0.775 175.862 176.600 0.061 0.000 0.942 107 K CA -0.976 55.350 56.287 0.065 0.000 0.806 107 K CB 1.488 34.022 32.500 0.056 0.000 1.227 107 K HN 0.371 nan 8.250 nan 0.000 0.430 108 I N 2.444 123.068 120.570 0.089 0.000 2.533 108 I HA 0.354 4.524 4.170 0.000 0.000 0.290 108 I C -2.377 173.823 176.117 0.139 0.000 1.056 108 I CA -2.644 58.702 61.300 0.077 0.000 1.057 108 I CB 2.648 40.666 38.000 0.029 0.000 1.240 108 I HN 0.591 nan 8.210 nan 0.000 0.423 109 P HA 0.122 nan 4.420 nan 0.000 0.274 109 P C 0.716 178.100 177.300 0.140 0.000 1.246 109 P CA -0.361 62.806 63.100 0.112 0.000 0.795 109 P CB 1.571 33.305 31.700 0.056 0.000 1.006 110 L N 0.713 122.039 121.223 0.171 0.000 2.046 110 L HA -0.183 4.157 4.340 0.000 0.000 0.208 110 L C 2.418 179.322 176.870 0.058 0.000 1.077 110 L CA 1.729 56.676 54.840 0.179 0.000 0.747 110 L CB -0.407 41.764 42.059 0.188 0.000 0.896 110 L HN 0.402 nan 8.230 nan 0.000 0.432 111 E N -0.419 119.806 120.200 0.041 0.000 2.097 111 E HA -0.265 4.085 4.350 0.000 0.000 0.196 111 E C 2.155 178.746 176.600 -0.015 0.000 1.000 111 E CA 1.146 57.553 56.400 0.013 0.000 0.804 111 E CB 0.052 29.760 29.700 0.013 0.000 0.740 111 E HN 0.329 nan 8.360 nan 0.000 0.454 112 K N 0.094 120.480 120.400 -0.023 0.000 2.057 112 K HA -0.094 4.226 4.320 0.000 0.000 0.207 112 K C 2.112 178.647 176.600 -0.108 0.000 1.049 112 K CA 0.892 57.145 56.287 -0.057 0.000 0.931 112 K CB -0.113 32.357 32.500 -0.050 0.000 0.714 112 K HN 0.203 nan 8.250 nan 0.000 0.440 113 M N 0.760 120.284 119.600 -0.128 0.000 2.108 113 M HA -0.146 4.334 4.480 0.000 0.000 0.261 113 M C 2.267 178.494 176.300 -0.122 0.000 1.066 113 M CA 1.411 56.601 55.300 -0.183 0.000 1.107 113 M CB -0.853 31.585 32.600 -0.270 0.000 1.356 113 M HN 0.094 nan 8.290 nan 0.000 0.406 114 L N -0.605 120.578 121.223 -0.068 0.000 2.201 114 L HA -0.134 4.206 4.340 0.000 0.000 0.212 114 L C 2.733 179.579 176.870 -0.040 0.000 1.105 114 L CA 0.835 55.655 54.840 -0.033 0.000 0.775 114 L CB -0.949 41.105 42.059 -0.008 0.000 0.913 114 L HN 0.243 nan 8.230 nan 0.000 0.440 115 A N -0.484 122.300 122.820 -0.061 0.000 1.840 115 A HA -0.131 4.189 4.320 0.000 0.000 0.214 115 A C 2.125 179.656 177.584 -0.088 0.000 1.198 115 A CA 1.984 53.985 52.037 -0.060 0.000 0.608 115 A CB -0.714 18.251 19.000 -0.057 0.000 0.839 115 A HN 0.355 nan 8.150 nan 0.000 0.443 116 T N 0.032 114.486 114.554 -0.167 0.000 5.829 116 T HA 0.015 4.365 4.350 0.000 0.000 0.299 116 T C 0.531 175.106 174.700 -0.209 0.000 0.817 116 T CA 0.840 62.779 62.100 -0.269 0.000 1.545 116 T CB -0.554 67.987 68.868 -0.546 0.000 1.214 116 T HN 0.647 nan 8.240 nan 0.000 0.273 117 H N 0.935 120.001 119.070 -0.006 0.000 3.067 117 H HA 0.370 4.926 4.556 0.000 0.000 0.265 117 H C -1.985 173.338 175.328 -0.008 0.000 1.234 117 H CA -2.305 53.745 56.048 0.003 0.000 1.452 117 H CB 0.255 30.025 29.762 0.013 0.000 1.527 117 H HN 0.327 nan 8.280 nan 0.000 0.486 118 P HA -0.186 nan 4.420 nan 0.000 0.222 118 P C 1.197 178.535 177.300 0.063 0.000 1.153 118 P CA 0.920 64.045 63.100 0.042 0.000 0.798 118 P CB 0.498 32.217 31.700 0.032 0.000 0.796 119 E N 0.941 121.187 120.200 0.076 0.000 2.219 119 E HA -0.222 4.128 4.350 0.000 0.000 0.198 119 E C 1.900 178.532 176.600 0.053 0.000 0.998 119 E CA 1.007 57.432 56.400 0.041 0.000 0.818 119 E CB -0.782 28.922 29.700 0.008 0.000 0.741 119 E HN 0.087 nan 8.360 nan 0.000 0.477 120 R N 1.145 121.711 120.500 0.109 0.000 2.091 120 R HA -0.133 4.207 4.340 0.000 0.000 0.238 120 R C 2.724 179.135 176.300 0.185 0.000 1.136 120 R CA 1.777 57.979 56.100 0.169 0.000 0.959 120 R CB -1.075 29.377 30.300 0.254 0.000 0.856 120 R HN 0.335 nan 8.270 nan 0.000 0.437 121 V N -1.157 118.812 119.914 0.090 0.000 2.380 121 V HA -0.203 3.917 4.120 0.000 0.000 0.251 121 V C 2.023 178.218 176.094 0.169 0.000 1.063 121 V CA 1.877 64.239 62.300 0.104 0.000 1.055 121 V CB -0.754 31.111 31.823 0.070 0.000 0.657 121 V HN 0.259 nan 8.190 nan 0.000 0.455 122 L N 0.251 121.540 121.223 0.109 0.000 2.209 122 L HA 0.030 4.370 4.340 0.000 0.000 0.207 122 L C 2.633 179.556 176.870 0.087 0.000 1.094 122 L CA 1.986 56.875 54.840 0.082 0.000 0.790 122 L CB -0.664 41.413 42.059 0.030 0.000 0.932 122 L HN 0.501 nan 8.230 nan 0.000 0.447 123 E N -0.863 119.387 120.200 0.084 0.000 2.031 123 E HA -0.240 4.110 4.350 0.000 0.000 0.193 123 E C 1.906 178.615 176.600 0.181 0.000 0.994 123 E CA 1.143 57.604 56.400 0.103 0.000 0.800 123 E CB -0.182 29.567 29.700 0.083 0.000 0.752 123 E HN 0.551 nan 8.360 nan 0.000 0.447 124 H N -0.186 118.996 119.070 0.187 0.000 2.543 124 H HA -0.001 4.555 4.556 0.000 0.000 0.286 124 H C 1.867 177.289 175.328 0.157 0.000 1.037 124 H CA 0.975 57.126 56.048 0.171 0.000 1.250 124 H CB 0.104 29.990 29.762 0.206 0.000 1.373 124 H HN 0.195 nan 8.280 nan 0.000 0.580 125 A N 0.432 123.395 122.820 0.239 0.000 1.835 125 A HA -0.060 4.260 4.320 0.000 0.000 0.213 125 A C 2.753 180.408 177.584 0.118 0.000 1.210 125 A CA 1.038 53.168 52.037 0.156 0.000 0.605 125 A CB -0.794 18.280 19.000 0.122 0.000 0.860 125 A HN 0.171 nan 8.150 nan 0.000 0.447 126 V N 0.680 120.661 119.914 0.111 0.000 2.332 126 V HA -0.291 3.829 4.120 0.000 0.000 0.248 126 V C 2.563 178.751 176.094 0.156 0.000 1.055 126 V CA 2.454 64.810 62.300 0.094 0.000 1.038 126 V CB -0.724 31.122 31.823 0.038 0.000 0.651 126 V HN 0.668 nan 8.190 nan 0.000 0.450 127 K N 0.210 120.762 120.400 0.252 0.000 2.103 127 K HA -0.179 4.141 4.320 0.000 0.000 0.207 127 K C 2.039 178.675 176.600 0.059 0.000 1.048 127 K CA 1.647 58.032 56.287 0.163 0.000 0.930 127 K CB -0.518 31.943 32.500 -0.065 0.000 0.716 127 K HN 0.538 nan 8.250 nan 0.000 0.444 128 G N 0.126 108.973 108.800 0.079 0.000 2.484 128 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 128 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 128 G C 1.226 176.149 174.900 0.039 0.000 1.130 128 G CA 0.313 45.446 45.100 0.056 0.000 0.784 128 G HN 0.243 nan 8.290 nan 0.000 0.543 129 M N -0.120 119.507 119.600 0.045 0.000 2.414 129 M HA 0.365 4.846 4.480 0.000 0.000 0.251 129 M C 0.318 176.632 176.300 0.024 0.000 1.116 129 M CA -0.085 55.231 55.300 0.027 0.000 1.056 129 M CB 0.417 33.029 32.600 0.020 0.000 1.388 129 M HN -0.032 nan 8.290 nan 0.000 0.487 130 L N 1.881 123.129 121.223 0.043 0.000 2.452 130 L HA 0.213 4.553 4.340 0.000 0.000 0.267 130 L C -1.699 175.188 176.870 0.029 0.000 1.188 130 L CA -1.852 53.014 54.840 0.044 0.000 0.821 130 L CB -0.199 41.908 42.059 0.081 0.000 1.102 130 L HN -0.035 nan 8.230 nan 0.000 0.470 131 P HA 0.036 nan 4.420 nan 0.000 0.270 131 P C -0.434 176.876 177.300 0.016 0.000 1.223 131 P CA -0.385 62.732 63.100 0.029 0.000 0.785 131 P CB 0.462 32.191 31.700 0.048 0.000 0.923 132 K N 0.533 120.939 120.400 0.009 0.000 2.366 132 K HA 0.076 4.396 4.320 0.000 0.000 0.198 132 K C 1.203 177.801 176.600 -0.003 0.000 1.044 132 K CA 0.194 56.480 56.287 -0.002 0.000 0.973 132 K CB -0.663 31.836 32.500 -0.002 0.000 0.767 132 K HN 0.476 nan 8.250 nan 0.000 0.475 133 G N 2.385 111.189 108.800 0.007 0.000 2.636 133 G HA2 0.113 4.073 3.960 0.000 0.000 0.246 133 G HA3 0.113 4.073 3.960 0.000 0.000 0.246 133 G C -1.788 173.112 174.900 0.001 0.000 1.216 133 G CA -1.152 43.951 45.100 0.005 0.000 0.854 133 G HN -0.086 nan 8.290 nan 0.000 0.572 134 P HA -0.147 nan 4.420 nan 0.000 0.215 134 P C 2.233 179.533 177.300 -0.000 0.000 1.157 134 P CA 1.375 64.472 63.100 -0.005 0.000 0.874 134 P CB -0.045 31.652 31.700 -0.006 0.000 0.790 135 L N -2.915 118.310 121.223 0.003 0.000 2.191 135 L HA 0.007 4.347 4.340 0.000 0.000 0.212 135 L C 2.211 179.091 176.870 0.017 0.000 1.103 135 L CA 2.212 57.055 54.840 0.005 0.000 0.769 135 L CB -1.845 40.216 42.059 0.004 0.000 0.908 135 L HN -0.070 nan 8.230 nan 0.000 0.438 136 G N 0.705 109.519 108.800 0.024 0.000 2.422 136 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 136 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 136 G C 1.654 176.579 174.900 0.042 0.000 1.146 136 G CA 0.829 45.950 45.100 0.036 0.000 0.769 136 G HN 0.471 nan 8.290 nan 0.000 0.547 137 R N -0.297 120.214 120.500 0.018 0.000 2.115 137 R HA 0.092 4.432 4.340 0.000 0.000 0.230 137 R C 2.535 178.869 176.300 0.055 0.000 1.111 137 R CA 0.866 56.978 56.100 0.020 0.000 0.976 137 R CB -0.267 30.021 30.300 -0.021 0.000 0.870 137 R HN 0.232 nan 8.270 nan 0.000 0.445 138 R N 1.057 121.570 120.500 0.022 0.000 2.148 138 R HA -0.023 4.317 4.340 0.000 0.000 0.223 138 R C 1.920 178.197 176.300 -0.038 0.000 1.088 138 R CA 0.894 56.993 56.100 -0.001 0.000 0.985 138 R CB -0.023 30.270 30.300 -0.012 0.000 0.880 138 R HN 0.223 nan 8.270 nan 0.000 0.451 139 L N -0.546 120.666 121.223 -0.018 0.000 2.109 139 L HA -0.105 4.235 4.340 0.000 0.000 0.207 139 L C 2.101 178.931 176.870 -0.067 0.000 1.086 139 L CA 0.743 55.542 54.840 -0.068 0.000 0.760 139 L CB -0.389 41.661 42.059 -0.015 0.000 0.910 139 L HN 0.159 nan 8.230 nan 0.000 0.437 140 F N 1.230 121.110 119.950 -0.117 0.000 2.307 140 F HA -0.239 4.288 4.527 0.000 0.000 0.301 140 F C 2.271 177.994 175.800 -0.129 0.000 1.076 140 F CA 1.495 59.427 58.000 -0.114 0.000 1.383 140 F CB -0.099 38.847 39.000 -0.091 0.000 1.055 140 F HN -0.067 nan 8.300 nan 0.000 0.526 141 K N -0.323 120.050 120.400 -0.045 0.000 2.103 141 K HA -0.094 4.226 4.320 0.000 0.000 0.204 141 K C 1.969 178.413 176.600 -0.261 0.000 1.052 141 K CA 0.864 57.085 56.287 -0.110 0.000 0.945 141 K CB -0.184 32.292 32.500 -0.039 0.000 0.722 141 K HN 0.088 nan 8.250 nan 0.000 0.443 142 R N 1.040 121.283 120.500 -0.428 0.000 2.200 142 R HA -0.040 4.300 4.340 0.000 0.000 0.234 142 R C 0.987 177.026 176.300 -0.435 0.000 1.127 142 R CA 0.472 56.129 56.100 -0.739 0.000 0.989 142 R CB -0.728 29.037 30.300 -0.892 0.000 0.869 142 R HN 0.210 nan 8.270 nan 0.000 0.459 143 L N 2.183 123.175 121.223 -0.385 0.000 2.283 143 L HA 0.267 4.607 4.340 0.000 0.000 0.287 143 L C -0.750 175.916 176.870 -0.340 0.000 1.073 143 L CA -0.138 54.484 54.840 -0.363 0.000 0.822 143 L CB 0.736 42.502 42.059 -0.490 0.000 1.186 143 L HN -0.181 nan 8.230 nan 0.000 0.436 144 K N 3.353 123.631 120.400 -0.203 0.000 2.207 144 K HA 0.745 5.065 4.320 0.000 0.000 0.255 144 K C -1.169 175.204 176.600 -0.379 0.000 0.941 144 K CA -0.458 55.685 56.287 -0.239 0.000 0.825 144 K CB 2.263 34.780 32.500 0.028 0.000 1.119 144 K HN 0.427 nan 8.250 nan 0.000 0.430 145 V N 3.761 123.233 119.914 -0.737 0.000 2.851 145 V HA 0.559 4.679 4.120 0.000 0.000 0.307 145 V C -1.457 174.083 176.094 -0.924 0.000 1.129 145 V CA -0.758 61.181 62.300 -0.601 0.000 0.932 145 V CB 1.365 32.998 31.823 -0.316 0.000 1.024 145 V HN 0.751 nan 8.190 nan 0.000 0.426 146 Y N 1.245 121.554 120.300 0.015 0.000 2.967 146 Y HA 0.889 5.439 4.550 0.000 0.000 0.311 146 Y C -0.048 175.866 175.900 0.024 0.000 1.555 146 Y CA -0.874 57.240 58.100 0.023 0.000 1.084 146 Y CB 1.714 40.189 38.460 0.025 0.000 1.508 146 Y HN 0.725 nan 8.280 nan 0.000 0.457 147 A N -0.382 122.571 122.820 0.222 0.000 2.509 147 A HA 0.672 4.992 4.320 0.000 0.000 0.282 147 A C -0.112 177.528 177.584 0.093 0.000 1.054 147 A CA 0.278 52.390 52.037 0.124 0.000 0.820 147 A CB 0.501 19.553 19.000 0.088 0.000 1.333 147 A HN 1.275 nan 8.150 nan 0.000 0.409 148 G N 2.386 111.230 108.800 0.073 0.000 4.120 148 G HA2 0.365 4.325 3.960 0.000 0.000 0.195 148 G HA3 0.365 4.325 3.960 0.000 0.000 0.195 148 G C -0.703 174.218 174.900 0.035 0.000 1.420 148 G CA 0.803 45.928 45.100 0.041 0.000 0.981 148 G HN 0.597 nan 8.290 nan 0.000 0.496 149 P HA 0.217 nan 4.420 nan 0.000 0.196 149 P C -0.793 176.507 177.300 -0.000 0.000 1.065 149 P CA 0.967 64.098 63.100 0.052 0.000 0.803 149 P CB -0.163 31.578 31.700 0.068 0.000 0.673 150 D N -0.238 120.144 120.400 -0.031 0.000 4.044 150 D HA -0.104 4.536 4.640 0.000 0.000 0.242 150 D C 0.392 176.477 176.300 -0.357 0.000 1.076 150 D CA 0.563 54.454 54.000 -0.181 0.000 1.171 150 D CB -1.614 39.127 40.800 -0.099 0.000 0.866 150 D HN 0.561 nan 8.370 nan 0.000 0.413 151 H N -0.520 118.289 119.070 -0.435 0.000 2.544 151 H HA 0.572 5.128 4.556 0.000 0.000 0.365 151 H C -2.458 172.510 175.328 -0.601 0.000 1.268 151 H CA -1.968 53.782 56.048 -0.496 0.000 1.400 151 H CB 0.054 29.684 29.762 -0.220 0.000 1.538 151 H HN -0.030 nan 8.280 nan 0.000 0.597 152 P HA 0.004 nan 4.420 nan 0.000 0.263 152 P C -0.335 176.840 177.300 -0.209 0.000 1.276 152 P CA 0.124 63.071 63.100 -0.254 0.000 0.986 152 P CB -0.621 31.037 31.700 -0.070 0.000 1.105 153 H N 2.960 121.837 119.070 -0.323 0.000 3.444 153 H HA -0.080 4.476 4.556 0.000 0.000 0.224 153 H C 1.116 176.383 175.328 -0.102 0.000 1.034 153 H CA 0.707 56.586 56.048 -0.281 0.000 1.416 153 H CB 0.323 29.921 29.762 -0.273 0.000 1.591 153 H HN 0.578 nan 8.280 nan 0.000 0.522 154 Q N 2.450 122.261 119.800 0.017 0.000 2.080 154 Q HA 0.178 4.518 4.340 0.000 0.000 0.195 154 Q C 0.651 176.569 176.000 -0.137 0.000 0.989 154 Q CA 1.012 56.736 55.803 -0.130 0.000 0.838 154 Q CB 0.547 29.073 28.738 -0.354 0.000 0.915 154 Q HN 0.602 nan 8.270 nan 0.000 0.482 155 A N -0.563 122.132 122.820 -0.209 0.000 1.805 155 A HA 0.190 4.510 4.320 0.000 0.000 0.127 155 A C -0.473 177.015 177.584 -0.160 0.000 1.483 155 A CA -0.455 51.480 52.037 -0.170 0.000 2.456 155 A CB 0.040 18.914 19.000 -0.210 0.000 2.518 155 A HN 0.366 nan 8.150 nan 0.000 1.267 156 Q N 0.351 119.986 119.800 -0.274 0.000 2.428 156 Q HA 0.257 4.597 4.340 0.000 0.000 0.276 156 Q C -0.045 175.887 176.000 -0.113 0.000 1.059 156 Q CA 0.714 56.432 55.803 -0.141 0.000 0.923 156 Q CB 0.644 29.344 28.738 -0.063 0.000 1.283 156 Q HN 0.574 nan 8.270 nan 0.000 0.447 157 R N 1.526 122.008 120.500 -0.030 0.000 2.455 157 R HA 0.142 4.482 4.340 0.000 0.000 0.256 157 R C -2.502 173.799 176.300 0.002 0.000 0.804 157 R CA -0.854 55.216 56.100 -0.050 0.000 0.986 157 R CB 0.469 30.745 30.300 -0.041 0.000 1.350 157 R HN 0.336 nan 8.270 nan 0.000 0.632 158 P HA -0.005 nan 4.420 nan 0.000 0.263 158 P C -0.263 177.050 177.300 0.022 0.000 1.276 158 P CA 0.331 63.451 63.100 0.033 0.000 0.986 158 P CB 0.446 32.177 31.700 0.051 0.000 1.105 159 E N 3.237 123.447 120.200 0.017 0.000 2.438 159 E HA 0.056 4.406 4.350 0.000 0.000 0.261 159 E C -0.006 176.599 176.600 0.008 0.000 1.103 159 E CA 0.247 56.654 56.400 0.013 0.000 0.959 159 E CB 0.413 30.123 29.700 0.018 0.000 0.958 159 E HN 0.117 nan 8.360 nan 0.000 0.447 160 K N 1.241 121.643 120.400 0.003 0.000 2.607 160 K HA 0.338 4.658 4.320 0.000 0.000 0.287 160 K C -1.095 175.502 176.600 -0.004 0.000 0.996 160 K CA -0.580 55.704 56.287 -0.005 0.000 0.876 160 K CB 0.960 33.450 32.500 -0.018 0.000 1.496 160 K HN 0.566 nan 8.250 nan 0.000 0.415 161 L N 0.000 121.218 121.223 -0.008 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 161 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502