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 3mrz_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 1.603 116.172 114.554 0.026 0.000 2.937 26 T HA -0.066 4.284 4.350 0.000 0.000 0.316 26 T C -0.125 174.616 174.700 0.069 0.000 1.079 26 T CA 0.144 62.276 62.100 0.052 0.000 1.131 26 T CB -0.035 68.855 68.868 0.038 0.000 1.000 26 T HN 0.370 nan 8.240 nan 0.000 0.549 27 Y N 2.795 123.086 120.300 -0.015 0.000 2.895 27 Y HA 0.144 4.694 4.550 0.000 0.000 0.334 27 Y C -0.211 175.671 175.900 -0.031 0.000 1.261 27 Y CA -0.232 57.857 58.100 -0.018 0.000 1.560 27 Y CB 0.150 38.602 38.460 -0.013 0.000 1.253 27 Y HN 0.300 nan 8.280 nan 0.000 0.582 28 V N 9.841 129.332 119.914 -0.705 0.000 2.259 28 V HA 0.245 4.365 4.120 0.000 0.000 0.267 28 V C -1.788 173.691 176.094 -1.025 0.000 1.051 28 V CA -1.647 60.261 62.300 -0.654 0.000 0.830 28 V CB 0.196 31.827 31.823 -0.319 0.000 1.080 28 V HN 0.733 nan 8.190 nan 0.000 0.467 29 P HA 0.335 nan 4.420 nan 0.000 0.272 29 P C -0.433 176.712 177.300 -0.258 0.000 1.254 29 P CA -0.177 62.567 63.100 -0.592 0.000 0.795 29 P CB 1.522 33.115 31.700 -0.179 0.000 1.022 30 K N -1.097 119.253 120.400 -0.083 0.000 2.213 30 K HA 0.239 4.559 4.320 0.000 0.000 0.254 30 K C -0.186 176.407 176.600 -0.011 0.000 1.062 30 K CA -0.873 55.384 56.287 -0.050 0.000 0.884 30 K CB 0.641 33.127 32.500 -0.024 0.000 1.437 30 K HN 0.327 nan 8.250 nan 0.000 0.464 31 Q N 1.361 121.159 119.800 -0.004 0.000 2.304 31 Q HA 0.063 4.403 4.340 0.000 0.000 0.315 31 Q C -0.562 175.455 176.000 0.029 0.000 1.075 31 Q CA 0.538 56.348 55.803 0.011 0.000 0.988 31 Q CB 0.287 29.033 28.738 0.013 0.000 1.146 31 Q HN 0.229 nan 8.270 nan 0.000 0.383 32 V N 2.197 122.133 119.914 0.037 0.000 2.638 32 V HA 0.144 4.264 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 -0.971 61.360 62.300 0.051 0.000 0.885 32 V CB 2.209 34.066 31.823 0.057 0.000 0.999 32 V HN 0.676 nan 8.190 nan 0.000 0.424 33 E N 6.445 126.682 120.200 0.060 0.000 2.384 33 E HA 0.224 4.575 4.350 0.000 0.000 0.266 33 E C -2.232 174.411 176.600 0.071 0.000 1.012 33 E CA -1.239 55.199 56.400 0.063 0.000 0.901 33 E CB 0.694 30.433 29.700 0.064 0.000 0.967 33 E HN 0.442 nan 8.360 nan 0.000 0.435 34 P HA 0.007 nan 4.420 nan 0.000 0.264 34 P C -0.838 176.461 177.300 -0.002 0.000 1.229 34 P CA 0.178 63.276 63.100 -0.003 0.000 0.780 34 P CB 0.318 31.826 31.700 -0.319 0.000 0.808 35 R N 4.175 124.719 120.500 0.074 0.000 2.220 35 R HA 0.153 4.493 4.340 0.000 0.000 0.340 35 R C -0.439 175.933 176.300 0.121 0.000 1.076 35 R CA -0.500 55.680 56.100 0.133 0.000 0.920 35 R CB 0.040 30.427 30.300 0.145 0.000 1.062 35 R HN 0.345 nan 8.270 nan 0.000 0.469 36 W N 3.439 124.767 121.300 0.048 0.000 2.049 36 W HA 0.318 4.978 4.660 0.000 0.000 0.356 36 W C -0.138 176.397 176.519 0.027 0.000 1.323 36 W CA -0.058 57.320 57.345 0.056 0.000 1.336 36 W CB 0.658 30.104 29.460 -0.024 0.000 1.176 36 W HN 0.123 nan 8.180 nan 0.000 0.623 37 V N 3.010 123.080 119.914 0.261 0.000 2.932 37 V HA 0.319 4.439 4.120 0.000 0.000 0.307 37 V C -1.109 175.029 176.094 0.074 0.000 1.147 37 V CA -1.216 61.152 62.300 0.114 0.000 0.951 37 V CB 1.966 33.813 31.823 0.041 0.000 1.031 37 V HN 0.342 nan 8.190 nan 0.000 0.426 38 L N 5.284 126.520 121.223 0.020 0.000 2.287 38 L HA 0.657 4.997 4.340 0.000 0.000 0.287 38 L C -0.930 175.941 176.870 0.002 0.000 1.022 38 L CA -0.117 54.714 54.840 -0.014 0.000 0.814 38 L CB 1.121 43.151 42.059 -0.048 0.000 1.217 38 L HN 0.619 nan 8.230 nan 0.000 0.420 39 I N 3.933 124.508 120.570 0.008 0.000 2.436 39 I HA 0.237 4.407 4.170 0.000 0.000 0.289 39 I C -0.125 176.002 176.117 0.018 0.000 1.010 39 I CA -0.707 60.596 61.300 0.006 0.000 1.098 39 I CB 2.208 40.204 38.000 -0.007 0.000 1.266 39 I HN 0.504 nan 8.210 nan 0.000 0.434 40 D N 4.073 124.483 120.400 0.017 0.000 2.414 40 D HA 0.537 5.177 4.640 0.000 0.000 0.251 40 D C 0.370 176.682 176.300 0.019 0.000 1.252 40 D CA 0.138 54.152 54.000 0.024 0.000 0.999 40 D CB 1.480 42.293 40.800 0.021 0.000 1.093 40 D HN 0.648 nan 8.370 nan 0.000 0.515 41 A N 0.043 122.876 122.820 0.023 0.000 2.709 41 A HA 0.106 4.426 4.320 0.000 0.000 0.212 41 A C -0.101 177.496 177.584 0.022 0.000 1.280 41 A CA 0.049 52.099 52.037 0.021 0.000 1.034 41 A CB -0.723 18.292 19.000 0.024 0.000 1.255 41 A HN 0.576 nan 8.150 nan 0.000 0.547 42 E N -0.031 120.183 120.200 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 0.018 0.000 0.995 42 E CA 0.327 56.740 56.400 0.021 0.000 0.915 42 E CB 0.329 30.041 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 0.045 174.954 174.900 0.014 0.000 0.977 43 G CA 0.636 45.745 45.100 0.015 0.000 0.639 43 G HN 0.524 nan 8.290 nan 0.000 0.544 44 K N 1.921 122.330 120.400 0.015 0.000 2.416 44 K HA 0.300 4.620 4.320 0.000 0.000 0.283 44 K C 0.712 177.321 176.600 0.015 0.000 1.037 44 K CA 0.158 56.453 56.287 0.012 0.000 0.995 44 K CB 0.384 32.891 32.500 0.011 0.000 0.938 44 K HN 0.227 nan 8.250 nan 0.000 0.475 45 T N 3.731 118.293 114.554 0.013 0.000 2.928 45 T HA -0.032 4.318 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 -0.408 61.701 62.100 0.015 0.000 1.145 45 T CB 0.580 69.454 68.868 0.011 0.000 0.963 45 T HN 0.436 nan 8.240 nan 0.000 0.545 46 L N 4.174 125.413 121.223 0.026 0.000 1.971 46 L HA -0.018 4.322 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 2.514 57.375 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 -1.130 107.684 108.800 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 1.574 176.479 174.900 0.008 0.000 1.174 47 G CA 0.572 45.682 45.100 0.017 0.000 0.780 47 G HN 0.308 nan 8.290 nan 0.000 0.537 48 R N -0.006 120.497 120.500 0.005 0.000 2.091 48 R HA -0.051 4.289 4.340 0.000 0.000 0.238 48 R C 2.432 178.730 176.300 -0.004 0.000 1.136 48 R CA 1.077 57.177 56.100 -0.001 0.000 0.959 48 R CB -1.264 29.036 30.300 -0.000 0.000 0.856 48 R HN 0.465 nan 8.270 nan 0.000 0.437 49 L N 0.840 122.063 121.223 0.000 0.000 2.044 49 L HA 0.058 4.398 4.340 0.000 0.000 0.205 49 L C 2.291 179.156 176.870 -0.009 0.000 1.075 49 L CA 2.003 56.841 54.840 -0.005 0.000 0.747 49 L CB -0.932 41.128 42.059 0.001 0.000 0.903 49 L HN 0.138 nan 8.230 nan 0.000 0.435 50 A N -1.279 121.541 122.820 -0.000 0.000 1.940 50 A HA -0.227 4.093 4.320 0.000 0.000 0.219 50 A C 2.260 179.838 177.584 -0.010 0.000 1.176 50 A CA 2.328 54.365 52.037 -0.000 0.000 0.631 50 A CB -1.330 17.682 19.000 0.020 0.000 0.814 50 A HN 0.545 nan 8.150 nan 0.000 0.446 51 T N -0.212 114.335 114.554 -0.011 0.000 2.607 51 T HA -0.168 4.182 4.350 0.000 0.000 0.267 51 T C 2.086 176.766 174.700 -0.033 0.000 1.049 51 T CA 1.715 63.803 62.100 -0.020 0.000 1.162 51 T CB -0.184 68.673 68.868 -0.018 0.000 0.863 51 T HN 0.333 nan 8.240 nan 0.000 0.424 52 K N 0.694 121.073 120.400 -0.035 0.000 2.097 52 K HA 0.063 4.383 4.320 0.000 0.000 0.206 52 K C 2.252 178.815 176.600 -0.062 0.000 1.049 52 K CA 0.950 57.207 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 0.436 nan 8.250 nan 0.000 0.442 53 I N 0.596 121.134 120.570 -0.053 0.000 2.286 53 I HA -0.279 3.891 4.170 0.000 0.000 0.248 53 I C 2.367 178.444 176.117 -0.067 0.000 1.115 53 I CA 1.200 62.462 61.300 -0.063 0.000 1.392 53 I CB -0.348 37.618 38.000 -0.056 0.000 1.065 53 I HN 0.048 nan 8.210 nan 0.000 0.418 54 A N 0.463 123.253 122.820 -0.050 0.000 1.872 54 A HA -0.144 4.176 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 2.071 54.081 52.037 -0.044 0.000 0.614 54 A CB -1.030 17.955 19.000 -0.024 0.000 0.826 54 A HN 0.343 nan 8.150 nan 0.000 0.442 55 T N 0.323 114.836 114.554 -0.068 0.000 2.803 55 T HA -0.106 4.244 4.350 0.000 0.000 0.269 55 T C 1.526 176.193 174.700 -0.054 0.000 1.052 55 T CA 1.555 63.602 62.100 -0.088 0.000 1.136 55 T CB -0.243 68.576 68.868 -0.081 0.000 0.864 55 T HN 0.199 nan 8.240 nan 0.000 0.467 56 L N 0.400 121.584 121.223 -0.066 0.000 2.418 56 L HA 0.192 4.532 4.340 0.000 0.000 0.218 56 L C 2.082 178.933 176.870 -0.031 0.000 1.125 56 L CA 0.569 55.354 54.840 -0.091 0.000 0.835 56 L CB -0.696 41.225 42.059 -0.231 0.000 0.953 56 L HN 0.192 nan 8.230 nan 0.000 0.454 57 L N 0.385 121.577 121.223 -0.051 0.000 2.017 57 L HA -0.114 4.226 4.340 0.000 0.000 0.208 57 L C 1.448 178.307 176.870 -0.018 0.000 1.073 57 L CA 1.364 56.164 54.840 -0.067 0.000 0.745 57 L CB -0.597 41.417 42.059 -0.074 0.000 0.894 57 L HN 0.388 nan 8.230 nan 0.000 0.432 58 R N -1.554 118.958 120.500 0.020 0.000 2.532 58 R HA 0.418 4.758 4.340 0.000 0.000 0.272 58 R C 0.943 177.341 176.300 0.163 0.000 1.032 58 R CA 0.051 56.224 56.100 0.121 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 0.856 109.894 108.800 0.396 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 0.793 175.753 174.900 0.101 0.000 1.256 59 G CA -0.168 45.109 45.100 0.295 0.000 1.042 59 G HN 0.765 nan 8.290 nan 0.000 0.497 60 K N 0.638 120.824 120.400 -0.357 0.000 2.283 60 K HA -0.137 4.183 4.320 0.000 0.000 0.202 60 K C 2.233 178.654 176.600 -0.298 0.000 1.048 60 K CA 1.202 57.029 56.287 -0.768 0.000 0.948 60 K CB -0.088 31.910 32.500 -0.836 0.000 0.742 60 K HN 0.677 nan 8.250 nan 0.000 0.458 61 H N -0.882 118.102 119.070 -0.144 0.000 2.372 61 H HA 0.008 4.564 4.556 0.000 0.000 0.301 61 H C 0.538 175.862 175.328 -0.007 0.000 1.065 61 H CA 0.252 56.257 56.048 -0.071 0.000 1.364 61 H CB -0.341 29.394 29.762 -0.046 0.000 1.406 61 H HN -0.038 nan 8.280 nan 0.000 0.521 62 R N 2.905 122.971 120.500 -0.723 0.000 2.442 62 R HA 0.053 4.393 4.340 0.000 0.000 0.291 62 R C -1.519 174.734 176.300 -0.077 0.000 1.069 62 R CA -1.430 54.458 56.100 -0.354 0.000 1.022 62 R CB 0.660 30.729 30.300 -0.385 0.000 0.976 62 R HN 0.163 nan 8.270 nan 0.000 0.443 63 P HA -0.084 nan 4.420 nan 0.000 0.228 63 P C -0.592 176.759 177.300 0.085 0.000 1.151 63 P CA 0.930 64.052 63.100 0.038 0.000 0.770 63 P CB 0.224 31.933 31.700 0.014 0.000 0.786 64 D N -0.975 119.475 120.400 0.083 0.000 2.538 64 D HA -0.003 4.637 4.640 0.000 0.000 0.234 64 D C 0.305 176.707 176.300 0.170 0.000 1.191 64 D CA -0.264 53.816 54.000 0.133 0.000 0.828 64 D CB -0.846 40.024 40.800 0.117 0.000 0.981 64 D HN 0.315 nan 8.370 nan 0.000 0.490 65 W N 1.304 122.599 121.300 -0.008 0.000 2.170 65 W HA 0.176 4.836 4.660 0.000 0.000 0.342 65 W C -0.877 175.644 176.519 0.002 0.000 1.294 65 W CA 0.407 57.741 57.345 -0.019 0.000 1.246 65 W CB 0.731 30.175 29.460 -0.027 0.000 1.156 65 W HN -0.167 nan 8.180 nan 0.000 0.572 66 T N 7.060 120.871 114.554 -1.238 0.000 3.566 66 T HA 0.083 4.433 4.350 0.000 0.000 0.330 66 T C -1.533 172.310 174.700 -1.429 0.000 0.877 66 T CA -0.706 60.750 62.100 -1.073 0.000 1.030 66 T CB 1.686 70.254 68.868 -0.501 0.000 1.033 66 T HN 0.284 nan 8.240 nan 0.000 0.463 67 P HA -0.138 nan 4.420 nan 0.000 0.219 67 P C 1.283 178.370 177.300 -0.354 0.000 1.146 67 P CA 1.110 63.829 63.100 -0.635 0.000 0.808 67 P CB 0.376 32.030 31.700 -0.077 0.000 0.779 68 N N 0.573 119.076 118.700 -0.328 0.000 2.022 68 N HA -0.146 4.594 4.740 0.000 0.000 0.194 68 N C 1.808 177.205 175.510 -0.188 0.000 1.057 68 N CA 1.687 54.615 53.050 -0.203 0.000 0.849 68 N CB -1.271 37.109 38.487 -0.179 0.000 1.044 68 N HN -0.100 nan 8.380 nan 0.000 0.424 69 V N -0.050 119.728 119.914 -0.226 0.000 2.427 69 V HA 0.149 4.269 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 1.430 63.632 62.300 -0.163 0.000 1.048 69 V CB -1.617 30.110 31.823 -0.159 0.000 0.666 69 V HN 0.699 nan 8.190 nan 0.000 0.456 70 A N 0.623 123.322 122.820 -0.202 0.000 1.524 70 A HA -0.108 4.212 4.320 0.000 0.000 0.196 70 A C -0.076 177.488 177.584 -0.035 0.000 1.263 70 A CA 1.120 53.101 52.037 -0.093 0.000 0.624 70 A CB -1.659 17.324 19.000 -0.029 0.000 1.151 70 A HN 1.582 nan 8.150 nan 0.000 0.179 71 M N 1.473 121.084 119.600 0.018 0.000 3.320 71 M HA 0.529 5.009 4.480 0.000 0.000 0.414 71 M C 0.477 176.833 176.300 0.093 0.000 1.553 71 M CA -0.434 54.891 55.300 0.040 0.000 0.742 71 M CB -0.231 32.384 32.600 0.024 0.000 1.434 71 M HN 1.638 nan 8.290 nan 0.000 0.505 72 G N 0.164 109.018 108.800 0.090 0.000 2.614 72 G HA2 0.360 4.320 3.960 0.000 0.000 0.239 72 G HA3 0.360 4.320 3.960 0.000 0.000 0.239 72 G C -0.680 174.234 174.900 0.024 0.000 1.240 72 G CA -0.366 44.791 45.100 0.094 0.000 0.842 72 G HN 0.450 nan 8.290 nan 0.000 0.584 73 D N -0.057 120.393 120.400 0.083 0.000 2.350 73 D HA 0.162 4.802 4.640 0.000 0.000 0.249 73 D C 0.056 176.308 176.300 -0.080 0.000 1.119 73 D CA 0.107 54.143 54.000 0.060 0.000 0.886 73 D CB 0.682 41.539 40.800 0.096 0.000 1.195 73 D HN 0.095 nan 8.370 nan 0.000 0.437 74 F N 1.467 121.194 119.950 -0.372 0.000 2.518 74 F HA 0.044 4.571 4.527 0.000 0.000 0.375 74 F C 0.614 176.276 175.800 -0.230 0.000 1.097 74 F CA -0.131 57.562 58.000 -0.511 0.000 1.108 74 F CB -0.009 38.174 39.000 -1.361 0.000 1.078 74 F HN -0.058 nan 8.300 nan 0.000 0.564 75 V N 5.525 125.396 119.914 -0.071 0.000 2.407 75 V HA 0.378 4.498 4.120 0.000 0.000 0.278 75 V C -0.125 175.978 176.094 0.015 0.000 1.037 75 V CA -0.639 61.648 62.300 -0.022 0.000 0.900 75 V CB 1.554 33.328 31.823 -0.082 0.000 0.983 75 V HN 0.357 nan 8.190 nan 0.000 0.459 76 V N 6.186 126.145 119.914 0.075 0.000 2.487 76 V HA 0.523 4.643 4.120 0.000 0.000 0.298 76 V C -0.185 175.939 176.094 0.050 0.000 1.028 76 V CA -0.500 61.854 62.300 0.090 0.000 0.860 76 V CB 1.958 33.890 31.823 0.181 0.000 0.991 76 V HN 0.606 nan 8.190 nan 0.000 0.427 77 V N 5.297 125.224 119.914 0.023 0.000 2.769 77 V HA 0.816 4.936 4.120 0.000 0.000 0.312 77 V C -0.164 175.990 176.094 0.101 0.000 1.058 77 V CA -0.556 61.760 62.300 0.028 0.000 0.952 77 V CB 2.109 33.918 31.823 -0.023 0.000 1.019 77 V HN 0.794 nan 8.190 nan 0.000 0.445 78 V N -0.453 119.518 119.914 0.096 0.000 3.159 78 V HA 0.630 4.750 4.120 0.000 0.000 0.308 78 V C -0.207 175.936 176.094 0.081 0.000 1.190 78 V CA -1.041 61.336 62.300 0.129 0.000 1.037 78 V CB 1.615 33.519 31.823 0.134 0.000 1.060 78 V HN 0.919 nan 8.190 nan 0.000 0.437 79 N N -0.135 118.614 118.700 0.082 0.000 2.756 79 N HA -0.198 4.542 4.740 0.000 0.000 0.248 79 N C 1.122 176.662 175.510 0.049 0.000 1.062 79 N CA 0.490 53.575 53.050 0.058 0.000 0.696 79 N CB -0.631 37.884 38.487 0.046 0.000 0.946 79 N HN 1.238 nan 8.380 nan 0.000 0.548 80 A N 1.041 123.894 122.820 0.055 0.000 1.877 80 A HA -0.228 4.092 4.320 0.000 0.000 0.216 80 A C 1.915 179.522 177.584 0.039 0.000 1.186 80 A CA 2.127 54.189 52.037 0.042 0.000 0.620 80 A CB -0.283 18.741 19.000 0.041 0.000 0.822 80 A HN 0.633 nan 8.150 nan 0.000 0.443 81 D N -0.023 120.401 120.400 0.040 0.000 2.221 81 D HA -0.183 4.457 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 1.226 55.246 54.000 0.033 0.000 0.857 81 D CB -0.410 40.409 40.800 0.031 0.000 0.934 81 D HN 0.275 nan 8.370 nan 0.000 0.475 82 K N 0.157 120.576 120.400 0.031 0.000 2.362 82 K HA 0.062 4.382 4.320 0.000 0.000 0.200 82 K C 0.754 177.370 176.600 0.026 0.000 1.046 82 K CA -0.081 56.222 56.287 0.027 0.000 0.952 82 K CB -0.204 32.312 32.500 0.027 0.000 0.753 82 K HN 0.374 nan 8.250 nan 0.000 0.466 83 I N 3.178 123.765 120.570 0.029 0.000 2.828 83 I HA -0.149 4.021 4.170 0.000 0.000 0.292 83 I C 1.048 177.182 176.117 0.028 0.000 1.206 83 I CA 0.356 61.674 61.300 0.029 0.000 1.420 83 I CB 0.157 38.178 38.000 0.035 0.000 1.368 83 I HN -0.052 nan 8.210 nan 0.000 0.556 84 R N 4.750 125.264 120.500 0.025 0.000 2.649 84 R HA 0.650 4.990 4.340 0.000 0.000 0.270 84 R C -0.621 175.695 176.300 0.026 0.000 1.105 84 R CA -0.590 55.524 56.100 0.023 0.000 1.193 84 R CB 1.522 31.833 30.300 0.018 0.000 1.120 84 R HN 0.454 nan 8.270 nan 0.000 0.561 85 V N 0.442 120.370 119.914 0.024 0.000 2.882 85 V HA 0.145 4.265 4.120 0.000 0.000 0.295 85 V C -0.636 175.469 176.094 0.018 0.000 1.273 85 V CA -0.594 61.720 62.300 0.024 0.000 0.949 85 V CB 2.276 34.119 31.823 0.034 0.000 1.071 85 V HN 0.996 nan 8.190 nan 0.000 0.432 86 T N 3.541 118.103 114.554 0.014 0.000 2.919 86 T HA 0.623 4.973 4.350 0.000 0.000 0.302 86 T C 0.969 175.674 174.700 0.009 0.000 1.031 86 T CA 0.731 62.837 62.100 0.010 0.000 1.127 86 T CB 1.022 69.894 68.868 0.007 0.000 0.952 86 T HN 2.453 nan 8.240 nan 0.000 0.540 87 G N 2.803 111.607 108.800 0.007 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 -0.291 174.614 174.900 0.007 0.000 1.300 87 G CA -0.293 44.811 45.100 0.006 0.000 0.944 87 G HN 0.962 nan 8.290 nan 0.000 0.551 88 K N 1.202 121.605 120.400 0.005 0.000 2.250 88 K HA 0.162 4.482 4.320 0.000 0.000 0.277 88 K C 0.861 177.464 176.600 0.006 0.000 1.091 88 K CA 0.623 56.914 56.287 0.006 0.000 1.046 88 K CB 0.809 33.310 32.500 0.003 0.000 0.982 88 K HN 0.492 nan 8.250 nan 0.000 0.429 89 K N 1.243 121.651 120.400 0.013 0.000 2.826 89 K HA 0.093 4.413 4.320 0.000 0.000 0.195 89 K C 1.723 178.343 176.600 0.034 0.000 1.516 89 K CA 0.097 56.395 56.287 0.018 0.000 1.213 89 K CB -0.141 32.371 32.500 0.020 0.000 1.762 89 K HN 0.125 nan 8.250 nan 0.000 0.583 90 L N 2.240 123.484 121.223 0.035 0.000 2.127 90 L HA -0.130 4.210 4.340 0.000 0.000 0.211 90 L C 1.829 178.723 176.870 0.039 0.000 1.089 90 L CA 1.841 56.706 54.840 0.042 0.000 0.757 90 L CB -0.373 41.704 42.059 0.030 0.000 0.899 90 L HN 0.232 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 -0.072 4.278 4.350 0.000 0.000 0.197 91 E C 2.001 178.614 176.600 0.021 0.000 0.948 91 E CA 0.009 56.422 56.400 0.023 0.000 0.895 91 E CB -0.018 29.691 29.700 0.015 0.000 0.865 91 E HN 0.386 nan 8.360 nan 0.000 0.486 92 Q N 1.847 121.656 119.800 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 0.074 28.810 28.738 -0.004 0.000 0.900 92 Q HN -0.128 nan 8.270 nan 0.000 0.450 93 K N 1.313 121.712 120.400 -0.003 0.000 2.491 93 K HA -0.009 4.312 4.320 0.000 0.000 0.279 93 K C -0.949 175.636 176.600 -0.026 0.000 1.026 93 K CA 0.336 56.598 56.287 -0.043 0.000 1.070 93 K CB -0.074 32.414 32.500 -0.019 0.000 0.887 93 K HN 0.072 nan 8.250 nan 0.000 0.481 94 I N 4.783 125.282 120.570 -0.118 0.000 2.569 94 I HA 0.347 4.517 4.170 0.000 0.000 0.296 94 I C -0.878 175.122 176.117 -0.194 0.000 1.028 94 I CA -0.769 60.503 61.300 -0.046 0.000 1.082 94 I CB 1.450 39.438 38.000 -0.021 0.000 1.264 94 I HN 0.405 nan 8.210 nan 0.000 0.429 95 Y N 1.569 121.851 120.300 -0.031 0.000 2.528 95 Y HA 0.755 5.305 4.550 0.000 0.000 0.335 95 Y C 0.079 175.957 175.900 -0.037 0.000 1.093 95 Y CA -0.863 57.204 58.100 -0.055 0.000 1.134 95 Y CB 2.256 40.658 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 -0.659 174.095 174.700 0.091 0.000 0.991 96 T CA -1.012 61.137 62.100 0.081 0.000 0.964 96 T CB 0.711 69.608 68.868 0.048 0.000 0.954 96 T HN 0.267 nan 8.240 nan 0.000 0.438 97 R N 2.721 123.282 120.500 0.101 0.000 2.320 97 R HA 0.273 4.613 4.340 0.000 0.000 0.319 97 R C -1.550 174.837 176.300 0.145 0.000 0.969 97 R CA -0.685 55.477 56.100 0.104 0.000 0.857 97 R CB 1.269 31.609 30.300 0.068 0.000 1.160 97 R HN 0.728 nan 8.270 nan 0.000 0.491 98 Y N 2.440 122.763 120.300 0.038 0.000 2.369 98 Y HA 0.214 4.764 4.550 0.000 0.000 0.337 98 Y C 0.142 176.076 175.900 0.057 0.000 0.961 98 Y CA -0.553 57.572 58.100 0.043 0.000 1.186 98 Y CB 0.936 39.415 38.460 0.032 0.000 1.139 98 Y HN 0.584 nan 8.280 nan 0.000 0.494 99 S N 2.473 117.906 115.700 -0.444 0.000 2.614 99 S HA 0.314 4.784 4.470 0.000 0.000 0.265 99 S C 1.332 175.483 174.600 -0.749 0.000 1.303 99 S CA -0.309 57.677 58.200 -0.356 0.000 1.000 99 S CB 1.356 64.497 63.200 -0.099 0.000 0.935 99 S HN 0.979 nan 8.310 nan 0.000 0.551 100 G N -0.571 108.051 108.800 -0.296 0.000 2.559 100 G HA2 0.053 4.013 3.960 0.000 0.000 0.216 100 G HA3 0.053 4.013 3.960 0.000 0.000 0.216 100 G C -0.121 174.586 174.900 -0.322 0.000 1.126 100 G CA 0.290 45.216 45.100 -0.290 0.000 0.778 100 G HN 0.648 nan 8.290 nan 0.000 0.543 101 Y N 0.618 120.765 120.300 -0.255 0.000 2.301 101 Y HA 0.379 4.929 4.550 0.000 0.000 0.328 101 Y C -1.816 174.021 175.900 -0.105 0.000 1.242 101 Y CA -2.710 55.309 58.100 -0.134 0.000 1.323 101 Y CB 0.524 38.921 38.460 -0.105 0.000 1.266 101 Y HN -0.108 nan 8.280 nan 0.000 0.527 102 P HA 0.105 nan 4.420 nan 0.000 0.264 102 P C 0.649 178.012 177.300 0.104 0.000 1.193 102 P CA 1.214 64.381 63.100 0.113 0.000 0.763 102 P CB 0.501 32.255 31.700 0.089 0.000 0.810 103 G N 2.733 111.608 108.800 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 0.997 175.950 174.900 0.089 0.000 0.975 103 G CA 0.111 45.272 45.100 0.101 0.000 0.642 103 G HN 0.835 nan 8.290 nan 0.000 0.536 104 G N 0.502 109.336 108.800 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 1.293 176.228 174.900 0.057 0.000 1.269 104 G CA 0.730 45.813 45.100 -0.029 0.000 1.032 104 G HN 1.278 nan 8.290 nan 0.000 0.502 105 L N -1.514 119.829 121.223 0.200 0.000 2.650 105 L HA 0.329 4.669 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 -0.642 54.354 54.840 0.260 0.000 0.887 105 L CB -0.794 41.382 42.059 0.195 0.000 1.021 105 L HN 0.055 nan 8.230 nan 0.000 0.441 106 K N 2.832 123.286 120.400 0.090 0.000 2.454 106 K HA -0.177 4.143 4.320 0.000 0.000 0.261 106 K C -0.101 176.540 176.600 0.068 0.000 1.053 106 K CA 1.117 57.439 56.287 0.059 0.000 1.159 106 K CB 0.153 32.675 32.500 0.036 0.000 0.786 106 K HN 0.730 nan 8.250 nan 0.000 0.485 107 K N 4.492 124.927 120.400 0.058 0.000 2.375 107 K HA 0.575 4.895 4.320 0.000 0.000 0.249 107 K C -0.781 175.856 176.600 0.061 0.000 0.942 107 K CA -0.975 55.351 56.287 0.065 0.000 0.806 107 K CB 1.486 34.019 32.500 0.056 0.000 1.227 107 K HN 0.371 nan 8.250 nan 0.000 0.430 108 I N 2.469 123.092 120.570 0.088 0.000 2.533 108 I HA 0.355 4.525 4.170 0.000 0.000 0.290 108 I C -2.373 173.827 176.117 0.139 0.000 1.056 108 I CA -2.648 58.699 61.300 0.077 0.000 1.057 108 I CB 2.642 40.660 38.000 0.029 0.000 1.240 108 I HN 0.591 nan 8.210 nan 0.000 0.423 109 P HA 0.120 nan 4.420 nan 0.000 0.274 109 P C 0.718 178.102 177.300 0.141 0.000 1.246 109 P CA -0.359 62.809 63.100 0.113 0.000 0.795 109 P CB 1.568 33.302 31.700 0.057 0.000 1.006 110 L N 0.725 122.051 121.223 0.172 0.000 2.046 110 L HA -0.183 4.157 4.340 0.000 0.000 0.208 110 L C 2.415 179.320 176.870 0.058 0.000 1.077 110 L CA 1.730 56.678 54.840 0.180 0.000 0.747 110 L CB -0.403 41.769 42.059 0.189 0.000 0.896 110 L HN 0.403 nan 8.230 nan 0.000 0.432 111 E N -0.426 119.799 120.200 0.041 0.000 2.130 111 E HA -0.264 4.087 4.350 0.000 0.000 0.196 111 E C 2.154 178.746 176.600 -0.014 0.000 0.998 111 E CA 1.133 57.541 56.400 0.013 0.000 0.806 111 E CB 0.055 29.763 29.700 0.013 0.000 0.738 111 E HN 0.328 nan 8.360 nan 0.000 0.459 112 K N 0.097 120.484 120.400 -0.023 0.000 2.057 112 K HA -0.093 4.227 4.320 0.000 0.000 0.207 112 K C 2.113 178.648 176.600 -0.107 0.000 1.049 112 K CA 0.890 57.142 56.287 -0.057 0.000 0.931 112 K CB -0.113 32.358 32.500 -0.050 0.000 0.714 112 K HN 0.202 nan 8.250 nan 0.000 0.440 113 M N 0.765 120.289 119.600 -0.128 0.000 2.108 113 M HA -0.147 4.333 4.480 0.000 0.000 0.261 113 M C 2.269 178.496 176.300 -0.121 0.000 1.066 113 M CA 1.417 56.608 55.300 -0.182 0.000 1.107 113 M CB -0.860 31.578 32.600 -0.270 0.000 1.356 113 M HN 0.094 nan 8.290 nan 0.000 0.406 114 L N -0.606 120.577 121.223 -0.068 0.000 2.201 114 L HA -0.135 4.205 4.340 0.000 0.000 0.212 114 L C 2.731 179.577 176.870 -0.040 0.000 1.105 114 L CA 0.837 55.657 54.840 -0.033 0.000 0.775 114 L CB -0.950 41.105 42.059 -0.008 0.000 0.913 114 L HN 0.244 nan 8.230 nan 0.000 0.440 115 A N -0.493 122.291 122.820 -0.060 0.000 1.840 115 A HA -0.128 4.192 4.320 0.000 0.000 0.214 115 A C 2.126 179.657 177.584 -0.088 0.000 1.198 115 A CA 1.969 53.971 52.037 -0.059 0.000 0.608 115 A CB -0.708 18.258 19.000 -0.057 0.000 0.839 115 A HN 0.354 nan 8.150 nan 0.000 0.443 116 T N 0.038 114.492 114.554 -0.167 0.000 5.829 116 T HA 0.015 4.366 4.350 0.000 0.000 0.299 116 T C 0.529 175.104 174.700 -0.209 0.000 0.817 116 T CA 0.843 62.782 62.100 -0.269 0.000 1.545 116 T CB -0.552 67.988 68.868 -0.546 0.000 1.214 116 T HN 0.647 nan 8.240 nan 0.000 0.273 117 H N 0.933 119.999 119.070 -0.007 0.000 2.969 117 H HA 0.372 4.928 4.556 0.000 0.000 0.269 117 H C -1.988 173.335 175.328 -0.008 0.000 1.223 117 H CA -2.312 53.737 56.048 0.003 0.000 1.400 117 H CB 0.271 30.040 29.762 0.013 0.000 1.500 117 H HN 0.326 nan 8.280 nan 0.000 0.486 118 P HA -0.184 nan 4.420 nan 0.000 0.222 118 P C 1.198 178.535 177.300 0.063 0.000 1.153 118 P CA 0.916 64.041 63.100 0.042 0.000 0.798 118 P CB 0.499 32.218 31.700 0.032 0.000 0.796 119 E N 0.949 121.194 120.200 0.076 0.000 2.219 119 E HA -0.222 4.128 4.350 0.000 0.000 0.198 119 E C 1.901 178.533 176.600 0.053 0.000 0.998 119 E CA 1.012 57.436 56.400 0.040 0.000 0.818 119 E CB -0.787 28.917 29.700 0.007 0.000 0.741 119 E HN 0.087 nan 8.360 nan 0.000 0.477 120 R N 1.141 121.706 120.500 0.109 0.000 2.091 120 R HA -0.133 4.207 4.340 0.000 0.000 0.238 120 R C 2.723 179.133 176.300 0.184 0.000 1.136 120 R CA 1.775 57.976 56.100 0.169 0.000 0.959 120 R CB -1.069 29.383 30.300 0.254 0.000 0.856 120 R HN 0.336 nan 8.270 nan 0.000 0.437 121 V N -1.171 118.797 119.914 0.090 0.000 2.380 121 V HA -0.201 3.919 4.120 0.000 0.000 0.251 121 V C 2.022 178.217 176.094 0.168 0.000 1.063 121 V CA 1.867 64.228 62.300 0.103 0.000 1.055 121 V CB -0.748 31.116 31.823 0.070 0.000 0.657 121 V HN 0.258 nan 8.190 nan 0.000 0.455 122 L N 0.247 121.536 121.223 0.109 0.000 2.162 122 L HA 0.031 4.371 4.340 0.000 0.000 0.205 122 L C 2.634 179.556 176.870 0.088 0.000 1.086 122 L CA 1.982 56.871 54.840 0.082 0.000 0.778 122 L CB -0.660 41.417 42.059 0.030 0.000 0.928 122 L HN 0.498 nan 8.230 nan 0.000 0.446 123 E N -0.848 119.403 120.200 0.084 0.000 2.031 123 E HA -0.242 4.108 4.350 0.000 0.000 0.193 123 E C 1.904 178.613 176.600 0.181 0.000 0.994 123 E CA 1.158 57.620 56.400 0.103 0.000 0.800 123 E CB -0.187 29.562 29.700 0.083 0.000 0.752 123 E HN 0.550 nan 8.360 nan 0.000 0.447 124 H N -0.198 118.983 119.070 0.186 0.000 2.543 124 H HA -0.003 4.553 4.556 0.000 0.000 0.286 124 H C 1.858 177.280 175.328 0.156 0.000 1.037 124 H CA 0.971 57.121 56.048 0.169 0.000 1.250 124 H CB 0.103 29.988 29.762 0.204 0.000 1.373 124 H HN 0.196 nan 8.280 nan 0.000 0.580 125 A N 0.418 123.381 122.820 0.239 0.000 1.835 125 A HA -0.057 4.263 4.320 0.000 0.000 0.213 125 A C 2.751 180.406 177.584 0.118 0.000 1.210 125 A CA 1.014 53.144 52.037 0.156 0.000 0.605 125 A CB -0.785 18.289 19.000 0.123 0.000 0.860 125 A HN 0.171 nan 8.150 nan 0.000 0.447 126 V N 0.683 120.664 119.914 0.111 0.000 2.332 126 V HA -0.290 3.830 4.120 0.000 0.000 0.248 126 V C 2.562 178.749 176.094 0.155 0.000 1.055 126 V CA 2.450 64.807 62.300 0.095 0.000 1.038 126 V CB -0.721 31.125 31.823 0.040 0.000 0.651 126 V HN 0.668 nan 8.190 nan 0.000 0.450 127 K N 0.206 120.756 120.400 0.251 0.000 2.103 127 K HA -0.181 4.139 4.320 0.000 0.000 0.207 127 K C 2.037 178.672 176.600 0.058 0.000 1.048 127 K CA 1.649 58.032 56.287 0.161 0.000 0.930 127 K CB -0.518 31.941 32.500 -0.069 0.000 0.716 127 K HN 0.539 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 -0.151 3.809 3.960 0.000 0.000 0.218 128 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 128 G C 1.229 176.152 174.900 0.039 0.000 1.130 128 G CA 0.315 45.448 45.100 0.055 0.000 0.784 128 G HN 0.242 nan 8.290 nan 0.000 0.543 129 M N -0.122 119.506 119.600 0.045 0.000 2.414 129 M HA 0.365 4.845 4.480 0.000 0.000 0.251 129 M C 0.326 176.640 176.300 0.024 0.000 1.116 129 M CA -0.084 55.232 55.300 0.027 0.000 1.056 129 M CB 0.411 33.023 32.600 0.020 0.000 1.388 129 M HN -0.031 nan 8.290 nan 0.000 0.487 130 L N 1.874 123.122 121.223 0.042 0.000 2.452 130 L HA 0.212 4.552 4.340 0.000 0.000 0.267 130 L C -1.700 175.187 176.870 0.029 0.000 1.188 130 L CA -1.851 53.015 54.840 0.043 0.000 0.821 130 L CB -0.197 41.910 42.059 0.080 0.000 1.102 130 L HN -0.035 nan 8.230 nan 0.000 0.470 131 P HA 0.037 nan 4.420 nan 0.000 0.270 131 P C -0.437 176.872 177.300 0.016 0.000 1.223 131 P CA -0.386 62.731 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 0.539 120.944 120.400 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 0.195 56.481 56.287 -0.002 0.000 0.973 132 K CB -0.662 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 0.114 4.074 3.960 0.000 0.000 0.246 133 G HA3 0.114 4.074 3.960 0.000 0.000 0.246 133 G C -1.787 173.113 174.900 0.001 0.000 1.216 133 G CA -1.154 43.948 45.100 0.005 0.000 0.854 133 G HN -0.086 nan 8.290 nan 0.000 0.572 134 P HA -0.149 nan 4.420 nan 0.000 0.215 134 P C 2.236 179.536 177.300 -0.000 0.000 1.157 134 P CA 1.391 64.488 63.100 -0.005 0.000 0.874 134 P CB -0.047 31.650 31.700 -0.006 0.000 0.790 135 L N -2.900 118.324 121.223 0.003 0.000 2.131 135 L HA 0.003 4.343 4.340 0.000 0.000 0.210 135 L C 2.214 179.094 176.870 0.016 0.000 1.092 135 L CA 2.224 57.067 54.840 0.005 0.000 0.759 135 L CB -1.852 40.209 42.059 0.004 0.000 0.903 135 L HN -0.069 nan 8.230 nan 0.000 0.435 136 G N 0.700 109.515 108.800 0.024 0.000 2.422 136 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 136 G HA3 -0.216 3.744 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 0.836 45.957 45.100 0.035 0.000 0.769 136 G HN 0.473 nan 8.290 nan 0.000 0.547 137 R N -0.299 120.212 120.500 0.018 0.000 2.115 137 R HA 0.092 4.432 4.340 0.000 0.000 0.230 137 R C 2.536 178.869 176.300 0.055 0.000 1.111 137 R CA 0.866 56.977 56.100 0.019 0.000 0.976 137 R CB -0.266 30.021 30.300 -0.021 0.000 0.870 137 R HN 0.233 nan 8.270 nan 0.000 0.445 138 R N 1.060 121.573 120.500 0.022 0.000 2.148 138 R HA -0.022 4.318 4.340 0.000 0.000 0.223 138 R C 1.923 178.200 176.300 -0.038 0.000 1.088 138 R CA 0.894 56.994 56.100 -0.001 0.000 0.985 138 R CB -0.024 30.268 30.300 -0.012 0.000 0.880 138 R HN 0.222 nan 8.270 nan 0.000 0.451 139 L N -0.540 120.672 121.223 -0.018 0.000 2.109 139 L HA -0.106 4.234 4.340 0.000 0.000 0.207 139 L C 2.100 178.930 176.870 -0.067 0.000 1.086 139 L CA 0.745 55.544 54.840 -0.068 0.000 0.760 139 L CB -0.387 41.663 42.059 -0.015 0.000 0.910 139 L HN 0.160 nan 8.230 nan 0.000 0.437 140 F N 1.219 121.099 119.950 -0.117 0.000 2.307 140 F HA -0.235 4.292 4.527 0.000 0.000 0.301 140 F C 2.266 177.988 175.800 -0.130 0.000 1.076 140 F CA 1.483 59.414 58.000 -0.114 0.000 1.383 140 F CB -0.100 38.845 39.000 -0.091 0.000 1.055 140 F HN -0.067 nan 8.300 nan 0.000 0.526 141 K N -0.325 120.047 120.400 -0.048 0.000 2.103 141 K HA -0.091 4.230 4.320 0.000 0.000 0.204 141 K C 1.969 178.411 176.600 -0.263 0.000 1.052 141 K CA 0.845 57.065 56.287 -0.112 0.000 0.945 141 K CB -0.181 32.294 32.500 -0.041 0.000 0.722 141 K HN 0.086 nan 8.250 nan 0.000 0.443 142 R N 1.047 121.288 120.500 -0.431 0.000 2.200 142 R HA -0.041 4.299 4.340 0.000 0.000 0.234 142 R C 0.988 177.025 176.300 -0.437 0.000 1.127 142 R CA 0.474 56.128 56.100 -0.743 0.000 0.989 142 R CB -0.730 29.032 30.300 -0.896 0.000 0.869 142 R HN 0.210 nan 8.270 nan 0.000 0.459 143 L N 2.180 123.172 121.223 -0.386 0.000 2.283 143 L HA 0.268 4.608 4.340 0.000 0.000 0.287 143 L C -0.747 175.919 176.870 -0.340 0.000 1.073 143 L CA -0.134 54.488 54.840 -0.363 0.000 0.822 143 L CB 0.734 42.500 42.059 -0.489 0.000 1.186 143 L HN -0.180 nan 8.230 nan 0.000 0.436 144 K N 3.345 123.623 120.400 -0.203 0.000 2.203 144 K HA 0.748 5.068 4.320 0.000 0.000 0.251 144 K C -1.172 175.201 176.600 -0.378 0.000 0.944 144 K CA -0.460 55.683 56.287 -0.240 0.000 0.829 144 K CB 2.267 34.784 32.500 0.027 0.000 1.125 144 K HN 0.428 nan 8.250 nan 0.000 0.430 145 V N 3.734 123.206 119.914 -0.737 0.000 2.851 145 V HA 0.558 4.678 4.120 0.000 0.000 0.307 145 V C -1.459 174.083 176.094 -0.920 0.000 1.129 145 V CA -0.757 61.183 62.300 -0.600 0.000 0.932 145 V CB 1.366 32.999 31.823 -0.316 0.000 1.024 145 V HN 0.752 nan 8.190 nan 0.000 0.426 146 Y N 1.243 121.552 120.300 0.015 0.000 2.967 146 Y HA 0.890 5.440 4.550 0.000 0.000 0.311 146 Y C -0.047 175.868 175.900 0.024 0.000 1.555 146 Y CA -0.871 57.242 58.100 0.023 0.000 1.084 146 Y CB 1.709 40.184 38.460 0.025 0.000 1.508 146 Y HN 0.726 nan 8.280 nan 0.000 0.457 147 A N -0.385 122.569 122.820 0.223 0.000 2.509 147 A HA 0.671 4.991 4.320 0.000 0.000 0.282 147 A C -0.111 177.529 177.584 0.093 0.000 1.054 147 A CA 0.278 52.390 52.037 0.125 0.000 0.820 147 A CB 0.495 19.548 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 0.072 0.000 4.120 148 G HA2 0.364 4.324 3.960 0.000 0.000 0.195 148 G HA3 0.364 4.324 3.960 0.000 0.000 0.195 148 G C -0.700 174.221 174.900 0.035 0.000 1.420 148 G CA 0.804 45.929 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 -0.792 176.508 177.300 -0.001 0.000 1.065 149 P CA 0.965 64.095 63.100 0.051 0.000 0.803 149 P CB -0.164 31.576 31.700 0.067 0.000 0.673 150 D N -0.228 120.153 120.400 -0.031 0.000 4.044 150 D HA -0.104 4.536 4.640 0.000 0.000 0.242 150 D C 0.392 176.476 176.300 -0.359 0.000 1.076 150 D CA 0.564 54.455 54.000 -0.181 0.000 1.171 150 D CB -1.607 39.133 40.800 -0.100 0.000 0.866 150 D HN 0.561 nan 8.370 nan 0.000 0.413 151 H N -0.515 118.293 119.070 -0.436 0.000 2.544 151 H HA 0.572 5.128 4.556 0.000 0.000 0.365 151 H C -2.458 172.509 175.328 -0.602 0.000 1.268 151 H CA -1.970 53.779 56.048 -0.499 0.000 1.400 151 H CB 0.049 29.678 29.762 -0.222 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 -0.333 176.841 177.300 -0.210 0.000 1.276 152 P CA 0.125 63.072 63.100 -0.255 0.000 0.986 152 P CB -0.619 31.039 31.700 -0.069 0.000 1.105 153 H N 2.963 121.840 119.070 -0.322 0.000 3.444 153 H HA -0.079 4.477 4.556 0.000 0.000 0.224 153 H C 1.118 176.384 175.328 -0.102 0.000 1.034 153 H CA 0.706 56.585 56.048 -0.281 0.000 1.416 153 H CB 0.319 29.918 29.762 -0.273 0.000 1.591 153 H HN 0.578 nan 8.280 nan 0.000 0.522 154 Q N 2.442 122.252 119.800 0.017 0.000 2.080 154 Q HA 0.177 4.517 4.340 0.000 0.000 0.195 154 Q C 0.652 176.570 176.000 -0.137 0.000 0.989 154 Q CA 1.014 56.739 55.803 -0.130 0.000 0.838 154 Q CB 0.547 29.073 28.738 -0.353 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 -0.161 0.000 1.483 155 A CA -0.455 51.480 52.037 -0.170 0.000 2.456 155 A CB 0.041 18.914 19.000 -0.211 0.000 2.518 155 A HN 0.365 nan 8.150 nan 0.000 1.267 156 Q N 0.354 119.989 119.800 -0.275 0.000 2.428 156 Q HA 0.258 4.598 4.340 0.000 0.000 0.276 156 Q C -0.049 175.883 176.000 -0.113 0.000 1.059 156 Q CA 0.712 56.431 55.803 -0.141 0.000 0.923 156 Q CB 0.644 29.344 28.738 -0.064 0.000 1.283 156 Q HN 0.573 nan 8.270 nan 0.000 0.447 157 R N 1.545 122.028 120.500 -0.030 0.000 2.455 157 R HA 0.141 4.481 4.340 0.000 0.000 0.256 157 R C -2.504 173.797 176.300 0.002 0.000 0.804 157 R CA -0.853 55.217 56.100 -0.050 0.000 0.986 157 R CB 0.466 30.742 30.300 -0.041 0.000 1.350 157 R HN 0.335 nan 8.270 nan 0.000 0.632 158 P HA -0.004 nan 4.420 nan 0.000 0.263 158 P C -0.255 177.058 177.300 0.022 0.000 1.276 158 P CA 0.327 63.447 63.100 0.033 0.000 0.986 158 P CB 0.437 32.167 31.700 0.050 0.000 1.105 159 E N 3.219 123.429 120.200 0.017 0.000 2.458 159 E HA 0.052 4.402 4.350 0.000 0.000 0.264 159 E C -0.002 176.603 176.600 0.008 0.000 1.097 159 E CA 0.256 56.663 56.400 0.013 0.000 0.973 159 E CB 0.412 30.122 29.700 0.018 0.000 0.963 159 E HN 0.115 nan 8.360 nan 0.000 0.451 160 K N 1.237 121.639 120.400 0.003 0.000 2.607 160 K HA 0.339 4.659 4.320 0.000 0.000 0.287 160 K C -1.096 175.502 176.600 -0.004 0.000 0.996 160 K CA -0.581 55.703 56.287 -0.004 0.000 0.876 160 K CB 0.959 33.449 32.500 -0.017 0.000 1.496 160 K HN 0.565 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 -0.005 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