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 3oi8_1_A DATA FIRST_RESID 21 DATA SEQUENCE SNASAEDVLN LLRQAHEQEV FDADTLLRLE KVLDFSDLEV RDAXITRSRX DATA SEQUENCE NVLKENDSIE RITAYVIDTA HSRFPVIGED KDEVLGILHA KDLLKYXFNP DATA SEQUENCE EQFHLKSILR PAVFVPEGKS LTALLKEFRE QRNHXAIVID EYGGTSGLVT DATA SEQUENCE FEDIIE 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.603 174.600 0.005 0.000 1.055 21 S CA 0.000 58.203 58.200 0.005 0.000 1.107 21 S CB 0.000 63.203 63.200 0.005 0.000 0.593 22 N N 0.486 119.190 118.700 0.006 0.000 2.710 22 N HA 0.717 5.457 4.740 0.000 0.000 0.257 22 N C -1.748 173.766 175.510 0.007 0.000 1.140 22 N CA 0.504 53.558 53.050 0.006 0.000 0.953 22 N CB 2.094 40.584 38.487 0.005 0.000 1.664 22 N HN 1.038 nan 8.380 nan 0.000 0.497 23 A N 0.523 123.347 122.820 0.008 0.000 2.583 23 A HA 0.833 5.153 4.320 0.000 0.000 0.289 23 A C -1.158 176.432 177.584 0.009 0.000 1.151 23 A CA -0.472 51.571 52.037 0.009 0.000 0.695 23 A CB 1.577 20.584 19.000 0.012 0.000 1.290 23 A HN 0.479 nan 8.150 nan 0.000 0.419 24 S N -1.666 114.041 115.700 0.011 0.000 2.627 24 S HA 0.612 5.082 4.470 0.000 0.000 0.283 24 S C 1.009 175.617 174.600 0.014 0.000 1.127 24 S CA 0.349 58.556 58.200 0.011 0.000 0.863 24 S CB 1.542 64.748 63.200 0.010 0.000 1.121 24 S HN 2.042 nan 8.310 nan 0.000 0.479 25 A N 1.420 124.248 122.820 0.014 0.000 1.978 25 A HA -0.058 4.262 4.320 0.000 0.000 0.220 25 A C 1.763 179.359 177.584 0.021 0.000 1.170 25 A CA 1.944 53.992 52.037 0.018 0.000 0.636 25 A CB -0.886 18.124 19.000 0.016 0.000 0.810 25 A HN 0.916 nan 8.150 nan 0.000 0.448 26 E N -0.168 120.042 120.200 0.018 0.000 2.085 26 E HA -0.214 4.136 4.350 0.000 0.000 0.194 26 E C 1.273 177.886 176.600 0.023 0.000 0.994 26 E CA 1.356 57.767 56.400 0.019 0.000 0.801 26 E CB -0.132 29.577 29.700 0.015 0.000 0.743 26 E HN 0.617 nan 8.360 nan 0.000 0.453 27 D N -0.150 120.262 120.400 0.021 0.000 2.144 27 D HA -0.119 4.521 4.640 0.000 0.000 0.200 27 D C 2.071 178.389 176.300 0.029 0.000 0.978 27 D CA 0.730 54.743 54.000 0.022 0.000 0.833 27 D CB -0.017 40.794 40.800 0.019 0.000 0.961 27 D HN 0.092 nan 8.370 nan 0.000 0.470 28 V N 1.528 121.460 119.914 0.031 0.000 2.307 28 V HA -0.199 3.921 4.120 0.000 0.000 0.245 28 V C 2.730 178.855 176.094 0.051 0.000 1.045 28 V CA 0.995 63.319 62.300 0.039 0.000 1.024 28 V CB -0.466 31.377 31.823 0.034 0.000 0.651 28 V HN 0.166 nan 8.190 nan 0.000 0.449 29 L N 0.232 121.482 121.223 0.045 0.000 1.990 29 L HA -0.242 4.098 4.340 0.000 0.000 0.213 29 L C 2.565 179.470 176.870 0.059 0.000 1.072 29 L CA 1.854 56.725 54.840 0.052 0.000 0.755 29 L CB -0.717 41.366 42.059 0.039 0.000 0.889 29 L HN 0.411 nan 8.230 nan 0.000 0.432 30 N N 0.003 118.730 118.700 0.045 0.000 2.069 30 N HA -0.236 4.504 4.740 0.000 0.000 0.191 30 N C 1.715 177.253 175.510 0.047 0.000 1.031 30 N CA 1.311 54.385 53.050 0.041 0.000 0.852 30 N CB -0.583 37.922 38.487 0.029 0.000 1.018 30 N HN 0.191 nan 8.380 nan 0.000 0.423 31 L N 0.861 122.115 121.223 0.051 0.000 2.013 31 L HA -0.120 4.221 4.340 0.000 0.000 0.212 31 L C 1.990 178.913 176.870 0.088 0.000 1.073 31 L CA 1.443 56.317 54.840 0.057 0.000 0.753 31 L CB -0.391 41.703 42.059 0.058 0.000 0.890 31 L HN 0.134 nan 8.230 nan 0.000 0.432 32 L N -1.218 120.083 121.223 0.129 0.000 2.072 32 L HA -0.131 4.209 4.340 0.000 0.000 0.205 32 L C 2.739 179.735 176.870 0.208 0.000 1.079 32 L CA 1.066 56.051 54.840 0.241 0.000 0.752 32 L CB -0.462 41.745 42.059 0.246 0.000 0.906 32 L HN 0.159 nan 8.230 nan 0.000 0.436 33 R N -0.387 120.197 120.500 0.140 0.000 2.120 33 R HA -0.201 4.140 4.340 0.000 0.000 0.234 33 R C 2.379 178.721 176.300 0.069 0.000 1.123 33 R CA 1.244 57.420 56.100 0.126 0.000 0.975 33 R CB -0.202 30.154 30.300 0.092 0.000 0.866 33 R HN 0.391 nan 8.270 nan 0.000 0.446 34 Q N 0.081 119.899 119.800 0.029 0.000 2.050 34 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 34 Q C 1.984 177.928 176.000 -0.093 0.000 0.980 34 Q CA 1.796 57.586 55.803 -0.022 0.000 0.840 34 Q CB -0.082 28.651 28.738 -0.010 0.000 0.898 34 Q HN 0.384 nan 8.270 nan 0.000 0.424 35 A N 0.226 122.971 122.820 -0.126 0.000 1.902 35 A HA -0.252 4.068 4.320 0.000 0.000 0.217 35 A C 1.840 179.110 177.584 -0.523 0.000 1.181 35 A CA 1.928 53.780 52.037 -0.309 0.000 0.623 35 A CB -1.074 17.728 19.000 -0.330 0.000 0.818 35 A HN 0.684 nan 8.150 nan 0.000 0.443 36 H N 0.973 119.663 119.070 -0.632 0.000 2.319 36 H HA -0.183 4.373 4.556 0.000 0.000 0.299 36 H C 2.022 177.209 175.328 -0.235 0.000 1.092 36 H CA 2.179 57.943 56.048 -0.474 0.000 1.302 36 H CB -0.242 29.426 29.762 -0.155 0.000 1.373 36 H HN 0.710 nan 8.280 nan 0.000 0.497 37 E N -0.036 119.938 120.200 -0.377 0.000 2.268 37 E HA -0.197 4.154 4.350 0.000 0.000 0.195 37 E C 1.477 177.918 176.600 -0.265 0.000 0.995 37 E CA 1.115 57.301 56.400 -0.356 0.000 0.836 37 E CB -0.177 29.421 29.700 -0.169 0.000 0.763 37 E HN 0.641 nan 8.360 nan 0.000 0.491 38 Q N 0.416 120.077 119.800 -0.231 0.000 2.280 38 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 38 Q C -0.484 175.401 176.000 -0.192 0.000 0.903 38 Q CA 0.094 55.792 55.803 -0.176 0.000 0.948 38 Q CB 0.291 28.947 28.738 -0.136 0.000 1.058 38 Q HN 0.287 nan 8.270 nan 0.000 0.493 39 E N -1.446 118.599 120.200 -0.259 0.000 2.883 39 E HA -0.261 4.089 4.350 0.000 0.000 0.271 39 E C 0.626 177.128 176.600 -0.163 0.000 1.049 39 E CA 0.358 56.637 56.400 -0.201 0.000 0.817 39 E CB -1.663 27.960 29.700 -0.129 0.000 1.407 39 E HN 0.222 nan 8.360 nan 0.000 0.434 40 V N -0.779 118.978 119.914 -0.262 0.000 2.594 40 V HA -0.120 4.000 4.120 0.000 0.000 0.253 40 V C 0.864 176.925 176.094 -0.055 0.000 1.069 40 V CA 2.385 64.573 62.300 -0.187 0.000 1.082 40 V CB -0.759 30.924 31.823 -0.235 0.000 0.680 40 V HN 0.400 nan 8.190 nan 0.000 0.469 41 F N -1.264 118.729 119.950 0.071 0.000 2.741 41 F HA 0.673 5.200 4.527 -0.000 0.000 0.313 41 F C -0.883 175.013 175.800 0.159 0.000 1.153 41 F CA -1.763 56.284 58.000 0.079 0.000 0.931 41 F CB 0.781 39.813 39.000 0.052 0.000 1.335 41 F HN -0.013 nan 8.300 nan 0.000 0.460 42 D N 1.031 121.683 120.400 0.419 0.000 2.466 42 D HA 0.500 5.141 4.640 0.000 0.000 0.262 42 D C 1.074 177.501 176.300 0.212 0.000 1.177 42 D CA -0.139 54.052 54.000 0.318 0.000 1.035 42 D CB 1.122 42.028 40.800 0.177 0.000 1.105 42 D HN 0.837 nan 8.370 nan 0.000 0.551 43 A N 0.408 123.273 122.820 0.076 0.000 1.892 43 A HA -0.248 4.072 4.320 0.000 0.000 0.218 43 A C 1.652 179.172 177.584 -0.107 0.000 1.188 43 A CA 2.110 54.018 52.037 -0.215 0.000 0.631 43 A CB -0.868 18.099 19.000 -0.055 0.000 0.822 43 A HN 0.622 nan 8.150 nan 0.000 0.447 44 D N -0.704 119.683 120.400 -0.021 0.000 2.123 44 D HA -0.092 4.548 4.640 0.000 0.000 0.196 44 D C 2.041 178.316 176.300 -0.043 0.000 0.992 44 D CA 1.852 55.836 54.000 -0.026 0.000 0.833 44 D CB -0.761 40.034 40.800 -0.008 0.000 0.954 44 D HN 0.424 nan 8.370 nan 0.000 0.455 45 T N 1.091 115.633 114.554 -0.021 0.000 2.746 45 T HA -0.130 4.220 4.350 0.000 0.000 0.267 45 T C 1.901 176.494 174.700 -0.179 0.000 1.039 45 T CA 0.538 62.571 62.100 -0.112 0.000 1.142 45 T CB -0.336 68.460 68.868 -0.119 0.000 0.866 45 T HN 0.046 nan 8.240 nan 0.000 0.444 46 L N 0.970 122.171 121.223 -0.037 0.000 2.042 46 L HA 0.015 4.355 4.340 0.000 0.000 0.210 46 L C 2.096 178.932 176.870 -0.058 0.000 1.076 46 L CA 1.613 56.461 54.840 0.013 0.000 0.749 46 L CB -0.663 41.403 42.059 0.012 0.000 0.893 46 L HN 0.254 nan 8.230 nan 0.000 0.432 47 L N -0.988 120.191 121.223 -0.074 0.000 2.141 47 L HA -0.163 4.178 4.340 0.000 0.000 0.209 47 L C 2.776 179.608 176.870 -0.065 0.000 1.094 47 L CA 1.178 55.983 54.840 -0.059 0.000 0.763 47 L CB -0.441 41.586 42.059 -0.053 0.000 0.908 47 L HN 0.308 nan 8.230 nan 0.000 0.437 48 R N 0.346 120.793 120.500 -0.089 0.000 2.075 48 R HA -0.114 4.226 4.340 0.000 0.000 0.232 48 R C 2.332 178.567 176.300 -0.108 0.000 1.126 48 R CA 1.081 57.121 56.100 -0.101 0.000 0.963 48 R CB -0.073 30.159 30.300 -0.115 0.000 0.858 48 R HN 0.288 nan 8.270 nan 0.000 0.435 49 L N 0.440 121.580 121.223 -0.138 0.000 2.046 49 L HA -0.168 4.172 4.340 0.000 0.000 0.208 49 L C 2.227 179.063 176.870 -0.057 0.000 1.077 49 L CA 1.540 56.305 54.840 -0.125 0.000 0.747 49 L CB -0.421 41.523 42.059 -0.192 0.000 0.896 49 L HN 0.284 nan 8.230 nan 0.000 0.432 50 E N 0.047 120.225 120.200 -0.036 0.000 2.110 50 E HA -0.258 4.092 4.350 0.000 0.000 0.193 50 E C 2.124 178.726 176.600 0.004 0.000 0.988 50 E CA 0.959 57.356 56.400 -0.004 0.000 0.804 50 E CB -0.024 29.677 29.700 0.002 0.000 0.745 50 E HN 0.347 nan 8.360 nan 0.000 0.458 51 K N 0.955 121.348 120.400 -0.012 0.000 2.057 51 K HA -0.135 4.185 4.320 0.000 0.000 0.207 51 K C 2.116 178.736 176.600 0.033 0.000 1.049 51 K CA 0.952 57.242 56.287 0.005 0.000 0.931 51 K CB 0.054 32.536 32.500 -0.029 0.000 0.714 51 K HN -0.046 nan 8.250 nan 0.000 0.440 52 V N 1.727 121.634 119.914 -0.011 0.000 2.343 52 V HA -0.261 3.859 4.120 0.000 0.000 0.247 52 V C 2.314 178.463 176.094 0.092 0.000 1.051 52 V CA 1.540 63.845 62.300 0.008 0.000 1.036 52 V CB -0.304 31.492 31.823 -0.044 0.000 0.654 52 V HN 0.360 nan 8.190 nan 0.000 0.451 53 L N -0.374 120.881 121.223 0.053 0.000 2.046 53 L HA -0.205 4.136 4.340 0.000 0.000 0.208 53 L C 2.405 179.318 176.870 0.071 0.000 1.077 53 L CA 1.743 56.616 54.840 0.055 0.000 0.747 53 L CB -0.552 41.527 42.059 0.032 0.000 0.896 53 L HN 0.384 nan 8.230 nan 0.000 0.432 54 D N -0.691 119.755 120.400 0.077 0.000 2.144 54 D HA -0.212 4.428 4.640 0.000 0.000 0.200 54 D C 1.902 178.260 176.300 0.096 0.000 0.978 54 D CA 1.084 55.125 54.000 0.069 0.000 0.833 54 D CB -0.123 40.713 40.800 0.060 0.000 0.961 54 D HN 0.228 nan 8.370 nan 0.000 0.470 55 F N 1.927 121.866 119.950 -0.018 0.000 2.216 55 F HA -0.213 4.314 4.527 0.000 0.000 0.300 55 F C 2.416 178.207 175.800 -0.015 0.000 1.085 55 F CA 1.542 59.532 58.000 -0.018 0.000 1.326 55 F CB -0.114 38.873 39.000 -0.022 0.000 1.027 55 F HN -0.082 nan 8.300 nan 0.000 0.497 56 S N -1.325 114.452 115.700 0.127 0.000 2.474 56 S HA -0.192 4.278 4.470 0.000 0.000 0.235 56 S C 1.569 176.143 174.600 -0.044 0.000 0.997 56 S CA 1.267 59.494 58.200 0.046 0.000 0.949 56 S CB -0.540 62.704 63.200 0.073 0.000 0.766 56 S HN 0.543 nan 8.310 nan 0.000 0.517 57 D N 0.371 120.737 120.400 -0.057 0.000 2.339 57 D HA 0.223 4.863 4.640 0.000 0.000 0.217 57 D C 0.192 176.425 176.300 -0.112 0.000 1.050 57 D CA -0.003 53.959 54.000 -0.065 0.000 0.856 57 D CB 0.007 40.786 40.800 -0.036 0.000 0.922 57 D HN 0.430 nan 8.370 nan 0.000 0.518 58 L N 0.801 121.903 121.223 -0.201 0.000 2.360 58 L HA 0.493 4.833 4.340 0.000 0.000 0.271 58 L C 0.460 177.190 176.870 -0.233 0.000 1.057 58 L CA -0.682 54.019 54.840 -0.232 0.000 0.803 58 L CB 1.661 43.518 42.059 -0.337 0.000 1.207 58 L HN -0.063 nan 8.230 nan 0.000 0.445 59 E N 0.448 120.548 120.200 -0.167 0.000 2.339 59 E HA 0.238 4.588 4.350 0.000 0.000 0.262 59 E C 0.593 177.123 176.600 -0.117 0.000 0.934 59 E CA -0.908 55.411 56.400 -0.135 0.000 0.802 59 E CB 2.185 31.830 29.700 -0.091 0.000 1.275 59 E HN 0.251 nan 8.360 nan 0.000 0.427 60 V N 1.362 121.222 119.914 -0.090 0.000 2.317 60 V HA -0.330 3.790 4.120 0.000 0.000 0.251 60 V C 2.210 178.280 176.094 -0.040 0.000 1.065 60 V CA 1.989 64.255 62.300 -0.056 0.000 1.049 60 V CB -0.630 31.169 31.823 -0.041 0.000 0.651 60 V HN 0.628 nan 8.190 nan 0.000 0.450 61 R N -0.023 120.452 120.500 -0.042 0.000 2.140 61 R HA -0.227 4.113 4.340 0.000 0.000 0.250 61 R C 1.896 178.177 176.300 -0.031 0.000 1.150 61 R CA 1.979 58.060 56.100 -0.031 0.000 0.966 61 R CB -0.551 29.728 30.300 -0.035 0.000 0.869 61 R HN 0.628 nan 8.270 nan 0.000 0.445 62 D N -0.568 119.804 120.400 -0.048 0.000 2.347 62 D HA 0.058 4.698 4.640 0.000 0.000 0.215 62 D C 0.509 176.788 176.300 -0.035 0.000 0.976 62 D CA 0.602 54.574 54.000 -0.047 0.000 0.884 62 D CB 0.368 41.126 40.800 -0.070 0.000 0.915 62 D HN 0.235 nan 8.370 nan 0.000 0.526 66 T N 3.856 118.418 114.554 0.013 0.000 2.900 66 T HA 0.148 4.498 4.350 0.000 0.000 0.307 66 T C 1.357 176.074 174.700 0.029 0.000 1.065 66 T CA 0.244 62.357 62.100 0.021 0.000 1.105 66 T CB 1.057 69.938 68.868 0.021 0.000 0.979 66 T HN 0.750 nan 8.240 nan 0.000 0.544 67 R N 1.762 122.284 120.500 0.037 0.000 2.112 67 R HA -0.144 4.196 4.340 0.000 0.000 0.242 67 R C 2.320 178.648 176.300 0.046 0.000 1.137 67 R CA 2.537 58.664 56.100 0.045 0.000 0.944 67 R CB -0.836 29.493 30.300 0.049 0.000 0.857 67 R HN 0.788 nan 8.270 nan 0.000 0.435 68 S N -0.036 115.689 115.700 0.042 0.000 2.537 68 S HA -0.044 4.426 4.470 0.000 0.000 0.240 68 S C 0.745 175.374 174.600 0.049 0.000 0.981 68 S CA 0.472 58.698 58.200 0.043 0.000 0.948 68 S CB -0.211 63.011 63.200 0.037 0.000 0.759 68 S HN 0.310 nan 8.310 nan 0.000 0.531 72 V N -0.390 119.720 119.914 0.327 0.000 3.103 72 V HA 0.755 4.875 4.120 0.000 0.000 0.318 72 V C -0.629 175.506 176.094 0.069 0.000 1.114 72 V CA -0.796 61.639 62.300 0.225 0.000 1.020 72 V CB 1.880 33.774 31.823 0.119 0.000 1.085 72 V HN 0.414 nan 8.190 nan 0.000 0.446 73 L N 1.794 123.050 121.223 0.056 0.000 2.334 73 L HA 0.633 4.974 4.340 0.000 0.000 0.276 73 L C -0.277 176.574 176.870 -0.032 0.000 1.014 73 L CA -1.005 53.793 54.840 -0.069 0.000 0.815 73 L CB 1.998 44.038 42.059 -0.032 0.000 1.268 73 L HN 0.579 nan 8.230 nan 0.000 0.428 74 K N 1.828 122.189 120.400 -0.065 0.000 2.249 74 K HA 0.104 4.424 4.320 0.000 0.000 0.280 74 K C 0.713 177.318 176.600 0.009 0.000 1.033 74 K CA -0.197 56.075 56.287 -0.024 0.000 0.946 74 K CB 1.444 33.920 32.500 -0.040 0.000 1.005 74 K HN 0.580 nan 8.250 nan 0.000 0.469 75 E N 2.147 122.361 120.200 0.023 0.000 2.113 75 E HA -0.293 4.057 4.350 0.000 0.000 0.210 75 E C 0.241 176.865 176.600 0.039 0.000 1.040 75 E CA 1.690 58.110 56.400 0.032 0.000 0.847 75 E CB 0.210 29.926 29.700 0.027 0.000 0.755 75 E HN 0.411 nan 8.360 nan 0.000 0.459 76 N N 0.987 119.706 118.700 0.031 0.000 2.235 76 N HA 0.023 4.763 4.740 0.000 0.000 0.209 76 N C -0.686 174.852 175.510 0.047 0.000 1.122 76 N CA 0.024 53.095 53.050 0.036 0.000 0.845 76 N CB 0.283 38.782 38.487 0.020 0.000 1.004 76 N HN 0.141 nan 8.380 nan 0.000 0.499 77 D N 0.693 121.121 120.400 0.047 0.000 2.368 77 D HA 0.018 4.658 4.640 0.000 0.000 0.240 77 D C 0.403 176.749 176.300 0.075 0.000 1.169 77 D CA 0.215 54.231 54.000 0.028 0.000 0.906 77 D CB 0.979 41.766 40.800 -0.022 0.000 1.187 77 D HN 0.177 nan 8.370 nan 0.000 0.435 78 S N 1.556 117.265 115.700 0.016 0.000 2.603 78 S HA 0.114 4.585 4.470 0.000 0.000 0.268 78 S C 1.691 176.200 174.600 -0.151 0.000 1.317 78 S CA -0.788 57.410 58.200 -0.003 0.000 1.012 78 S CB 0.932 64.113 63.200 -0.031 0.000 0.926 78 S HN 0.562 nan 8.310 nan 0.000 0.539 79 I N 0.765 121.139 120.570 -0.326 0.000 2.264 79 I HA -0.198 3.972 4.170 0.000 0.000 0.248 79 I C 2.127 178.016 176.117 -0.380 0.000 1.111 79 I CA 1.765 62.631 61.300 -0.723 0.000 1.382 79 I CB -0.214 37.254 38.000 -0.887 0.000 1.060 79 I HN 0.799 nan 8.210 nan 0.000 0.418 80 E N 0.559 120.627 120.200 -0.221 0.000 2.077 80 E HA -0.215 4.135 4.350 0.000 0.000 0.193 80 E C 2.286 178.818 176.600 -0.114 0.000 0.989 80 E CA 1.376 57.690 56.400 -0.143 0.000 0.800 80 E CB -0.132 29.512 29.700 -0.092 0.000 0.746 80 E HN 0.449 nan 8.360 nan 0.000 0.452 81 R N 0.001 120.440 120.500 -0.102 0.000 2.073 81 R HA 0.034 4.374 4.340 0.000 0.000 0.229 81 R C 2.426 178.681 176.300 -0.075 0.000 1.120 81 R CA 0.990 57.048 56.100 -0.069 0.000 0.967 81 R CB -0.355 29.909 30.300 -0.061 0.000 0.862 81 R HN 0.156 nan 8.270 nan 0.000 0.436 82 I N 0.371 120.863 120.570 -0.131 0.000 2.118 82 I HA -0.344 3.826 4.170 0.000 0.000 0.241 82 I C 2.120 178.153 176.117 -0.140 0.000 1.070 82 I CA 1.650 62.861 61.300 -0.149 0.000 1.327 82 I CB -0.450 37.432 38.000 -0.195 0.000 1.034 82 I HN 0.215 nan 8.210 nan 0.000 0.405 83 T N 0.580 115.031 114.554 -0.172 0.000 2.720 83 T HA -0.184 4.167 4.350 0.000 0.000 0.268 83 T C 1.992 176.639 174.700 -0.088 0.000 1.037 83 T CA 1.500 63.515 62.100 -0.142 0.000 1.144 83 T CB -0.364 68.412 68.868 -0.154 0.000 0.864 83 T HN 0.503 nan 8.240 nan 0.000 0.444 84 A N 0.229 123.013 122.820 -0.060 0.000 1.933 84 A HA -0.096 4.224 4.320 0.000 0.000 0.218 84 A C 2.093 179.676 177.584 -0.002 0.000 1.175 84 A CA 1.493 53.512 52.037 -0.030 0.000 0.628 84 A CB -0.941 18.049 19.000 -0.016 0.000 0.814 84 A HN 0.608 nan 8.150 nan 0.000 0.444 85 Y N 0.325 120.556 120.300 -0.115 0.000 2.200 85 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 85 Y C 2.368 178.196 175.900 -0.121 0.000 1.137 85 Y CA 1.791 59.830 58.100 -0.103 0.000 1.163 85 Y CB -0.220 38.169 38.460 -0.117 0.000 0.988 85 Y HN 0.063 nan 8.280 nan 0.000 0.518 86 V N 0.507 120.339 119.914 -0.136 0.000 2.332 86 V HA -0.343 3.778 4.120 0.000 0.000 0.248 86 V C 2.321 178.389 176.094 -0.042 0.000 1.055 86 V CA 2.239 64.414 62.300 -0.208 0.000 1.038 86 V CB -0.627 31.037 31.823 -0.266 0.000 0.651 86 V HN 0.442 nan 8.190 nan 0.000 0.450 87 I N 0.042 120.570 120.570 -0.070 0.000 2.252 87 I HA -0.214 3.957 4.170 0.000 0.000 0.245 87 I C 2.357 178.417 176.117 -0.096 0.000 1.102 87 I CA 1.841 63.105 61.300 -0.060 0.000 1.385 87 I CB -0.401 37.566 38.000 -0.055 0.000 1.064 87 I HN 0.349 nan 8.210 nan 0.000 0.414 88 D N 0.630 120.951 120.400 -0.131 0.000 2.104 88 D HA -0.200 4.440 4.640 0.000 0.000 0.194 88 D C 2.177 178.343 176.300 -0.223 0.000 0.994 88 D CA 2.139 56.043 54.000 -0.161 0.000 0.830 88 D CB 0.032 40.731 40.800 -0.169 0.000 0.959 88 D HN 0.361 nan 8.370 nan 0.000 0.452 89 T N -3.027 111.340 114.554 -0.312 0.000 3.043 89 T HA 0.327 4.677 4.350 0.000 0.000 0.263 89 T C 1.510 175.913 174.700 -0.495 0.000 1.094 89 T CA 1.049 62.894 62.100 -0.425 0.000 1.127 89 T CB -0.152 68.454 68.868 -0.437 0.000 0.905 89 T HN 0.328 nan 8.240 nan 0.000 0.490 90 A N 0.977 123.656 122.820 -0.235 0.000 2.979 90 A HA -0.189 4.131 4.320 0.000 0.000 0.260 90 A C 0.402 177.905 177.584 -0.135 0.000 1.282 90 A CA 1.025 52.971 52.037 -0.152 0.000 0.971 90 A CB -2.717 16.189 19.000 -0.157 0.000 1.124 90 A HN 0.799 nan 8.150 nan 0.000 0.826 91 H N -0.245 118.833 119.070 0.013 0.000 2.603 91 H HA 0.430 4.987 4.556 0.001 0.000 0.370 91 H C 1.555 176.797 175.328 -0.143 0.000 1.225 91 H CA 0.217 56.130 56.048 -0.225 0.000 1.410 91 H CB 0.949 30.294 29.762 -0.695 0.000 1.495 91 H HN 0.288 nan 8.280 nan 0.000 0.602 92 S N 0.529 116.171 115.700 -0.098 0.000 2.483 92 S HA 0.124 4.594 4.470 0.000 0.000 0.221 92 S C 0.686 175.223 174.600 -0.106 0.000 1.030 92 S CA 0.324 58.488 58.200 -0.060 0.000 0.925 92 S CB 0.548 63.669 63.200 -0.132 0.000 0.795 92 S HN 0.407 nan 8.310 nan 0.000 0.511 93 R N -0.320 119.958 120.500 -0.371 0.000 2.686 93 R HA 0.598 4.939 4.340 0.000 0.000 0.283 93 R C -1.867 174.123 176.300 -0.517 0.000 0.978 93 R CA -0.385 55.522 56.100 -0.323 0.000 0.897 93 R CB 1.611 31.655 30.300 -0.426 0.000 1.192 93 R HN 0.088 nan 8.270 nan 0.000 0.457 94 F N 2.076 122.025 119.950 -0.001 0.000 2.557 94 F HA 0.389 4.917 4.527 0.001 0.000 0.316 94 F C -2.147 173.683 175.800 0.050 0.000 1.141 94 F CA -2.441 55.591 58.000 0.052 0.000 0.922 94 F CB 2.079 41.154 39.000 0.125 0.000 1.194 94 F HN 0.252 nan 8.300 nan 0.000 0.443 95 P HA 0.107 nan 4.420 nan 0.000 0.268 95 P C -0.811 176.585 177.300 0.161 0.000 1.205 95 P CA -0.079 63.100 63.100 0.133 0.000 0.771 95 P CB 0.848 32.607 31.700 0.098 0.000 0.858 96 V N 4.749 124.739 119.914 0.127 0.000 2.459 96 V HA 0.450 4.570 4.120 0.000 0.000 0.295 96 V C 0.501 176.646 176.094 0.086 0.000 1.029 96 V CA -0.511 61.852 62.300 0.105 0.000 0.874 96 V CB 1.096 32.977 31.823 0.098 0.000 0.985 96 V HN 0.405 nan 8.190 nan 0.000 0.438 97 I N 1.395 122.006 120.570 0.067 0.000 2.797 97 I HA 0.954 5.124 4.170 0.000 0.000 0.307 97 I C 0.726 176.870 176.117 0.045 0.000 1.033 97 I CA -0.431 60.906 61.300 0.062 0.000 1.071 97 I CB 2.080 40.113 38.000 0.055 0.000 1.255 97 I HN 0.565 nan 8.210 nan 0.000 0.445 98 G N 1.654 110.481 108.800 0.045 0.000 2.964 98 G HA2 0.059 4.019 3.960 0.000 0.000 0.191 98 G HA3 0.059 4.019 3.960 0.000 0.000 0.191 98 G C 0.762 175.677 174.900 0.025 0.000 1.978 98 G CA 0.485 45.605 45.100 0.033 0.000 0.861 98 G HN 0.851 nan 8.290 nan 0.000 0.584 99 E N 0.225 120.439 120.200 0.023 0.000 2.106 99 E HA 0.012 4.362 4.350 0.000 0.000 0.192 99 E C 0.117 176.728 176.600 0.019 0.000 0.984 99 E CA 1.484 57.895 56.400 0.018 0.000 0.806 99 E CB 0.088 29.797 29.700 0.015 0.000 0.750 99 E HN 0.536 nan 8.360 nan 0.000 0.458 100 D N -2.775 117.640 120.400 0.026 0.000 2.865 100 D HA 0.064 4.704 4.640 0.000 0.000 0.343 100 D C -0.165 176.160 176.300 0.041 0.000 1.372 100 D CA -0.699 53.318 54.000 0.029 0.000 0.862 100 D CB 0.125 40.940 40.800 0.025 0.000 1.425 100 D HN -0.167 nan 8.370 nan 0.000 0.501 101 K N -0.882 119.546 120.400 0.046 0.000 2.504 101 K HA 0.024 4.344 4.320 0.000 0.000 0.195 101 K C 0.125 176.766 176.600 0.069 0.000 1.036 101 K CA 0.619 56.942 56.287 0.061 0.000 0.984 101 K CB -0.057 32.479 32.500 0.060 0.000 0.788 101 K HN 0.306 nan 8.250 nan 0.000 0.488 102 D N 1.113 121.546 120.400 0.055 0.000 2.349 102 D HA -0.060 4.581 4.640 0.000 0.000 0.224 102 D C -0.044 176.286 176.300 0.049 0.000 1.029 102 D CA 0.626 54.657 54.000 0.051 0.000 0.879 102 D CB 0.300 41.121 40.800 0.036 0.000 0.906 102 D HN 0.241 nan 8.370 nan 0.000 0.528 103 E N 1.203 121.438 120.200 0.059 0.000 2.916 103 E HA 0.223 4.573 4.350 0.000 0.000 0.217 103 E C -1.114 175.542 176.600 0.094 0.000 1.100 103 E CA -0.286 56.151 56.400 0.062 0.000 0.891 103 E CB 0.769 30.494 29.700 0.043 0.000 1.311 103 E HN -0.245 nan 8.360 nan 0.000 0.421 104 V N 5.471 125.473 119.914 0.147 0.000 2.461 104 V HA 0.104 4.225 4.120 0.000 0.000 0.275 104 V C 1.152 177.360 176.094 0.190 0.000 1.047 104 V CA -0.015 62.392 62.300 0.179 0.000 0.955 104 V CB 1.260 33.230 31.823 0.245 0.000 0.988 104 V HN 0.741 nan 8.190 nan 0.000 0.471 105 L N 4.102 125.404 121.223 0.131 0.000 2.513 105 L HA 0.535 4.875 4.340 0.000 0.000 0.222 105 L C 1.063 177.995 176.870 0.103 0.000 1.096 105 L CA 0.765 55.671 54.840 0.111 0.000 0.857 105 L CB 0.030 42.133 42.059 0.074 0.000 1.026 105 L HN 0.861 nan 8.230 nan 0.000 0.469 106 G N -0.181 108.674 108.800 0.092 0.000 2.324 106 G HA2 0.303 4.263 3.960 0.000 0.000 0.293 106 G HA3 0.303 4.263 3.960 0.000 0.000 0.293 106 G C -1.907 173.038 174.900 0.075 0.000 1.297 106 G CA -0.735 44.404 45.100 0.066 0.000 0.853 106 G HN -0.210 nan 8.290 nan 0.000 0.535 107 I N 0.554 121.181 120.570 0.096 0.000 2.465 107 I HA 0.550 4.720 4.170 0.000 0.000 0.291 107 I C -0.575 175.685 176.117 0.238 0.000 1.014 107 I CA -0.794 60.598 61.300 0.153 0.000 1.093 107 I CB 1.270 39.365 38.000 0.159 0.000 1.267 107 I HN 0.567 nan 8.210 nan 0.000 0.431 108 L N 6.678 128.065 121.223 0.274 0.000 2.295 108 L HA 0.444 4.784 4.340 0.000 0.000 0.285 108 L C -0.353 176.759 176.870 0.404 0.000 1.035 108 L CA 0.030 55.060 54.840 0.318 0.000 0.806 108 L CB 0.721 42.934 42.059 0.257 0.000 1.214 108 L HN 0.446 nan 8.230 nan 0.000 0.426 109 H N 4.873 124.040 119.070 0.162 0.000 2.604 109 H HA 0.280 4.836 4.556 0.000 0.000 0.306 109 H C 0.919 176.346 175.328 0.165 0.000 1.075 109 H CA -0.076 56.060 56.048 0.147 0.000 1.357 109 H CB 1.778 31.587 29.762 0.079 0.000 1.426 109 H HN 0.984 nan 8.280 nan 0.000 0.470 110 A N 4.528 127.521 122.820 0.289 0.000 1.927 110 A HA -0.276 4.044 4.320 0.000 0.000 0.220 110 A C 2.125 179.797 177.584 0.146 0.000 1.185 110 A CA 2.052 54.225 52.037 0.226 0.000 0.639 110 A CB -0.418 18.730 19.000 0.247 0.000 0.820 110 A HN 0.824 nan 8.150 nan 0.000 0.451 111 K N -1.199 119.282 120.400 0.135 0.000 2.439 111 K HA -0.055 4.265 4.320 0.000 0.000 0.197 111 K C 0.405 177.055 176.600 0.084 0.000 1.041 111 K CA 1.209 57.548 56.287 0.088 0.000 0.970 111 K CB -0.146 32.394 32.500 0.067 0.000 0.773 111 K HN 0.234 nan 8.250 nan 0.000 0.479 112 D N 1.593 122.065 120.400 0.120 0.000 2.312 112 D HA -0.033 4.607 4.640 0.000 0.000 0.211 112 D C 1.758 178.130 176.300 0.119 0.000 0.964 112 D CA 0.603 54.659 54.000 0.094 0.000 0.877 112 D CB 0.027 40.887 40.800 0.100 0.000 0.924 112 D HN 0.235 nan 8.370 nan 0.000 0.515 113 L N 0.205 121.514 121.223 0.144 0.000 2.265 113 L HA -0.086 4.255 4.340 0.000 0.000 0.215 113 L C 2.177 179.111 176.870 0.106 0.000 1.117 113 L CA 0.389 55.333 54.840 0.173 0.000 0.782 113 L CB -0.185 41.922 42.059 0.079 0.000 0.914 113 L HN 0.044 nan 8.230 nan 0.000 0.441 114 L N -0.489 120.755 121.223 0.034 0.000 2.362 114 L HA -0.173 4.167 4.340 0.000 0.000 0.219 114 L C 2.271 179.108 176.870 -0.055 0.000 1.134 114 L CA 0.850 55.674 54.840 -0.026 0.000 0.807 114 L CB -0.433 41.614 42.059 -0.020 0.000 0.927 114 L HN 0.227 nan 8.230 nan 0.000 0.447 115 K N -0.748 119.602 120.400 -0.083 0.000 2.360 115 K HA -0.116 4.204 4.320 0.000 0.000 0.201 115 K C -0.029 176.374 176.600 -0.328 0.000 1.046 115 K CA 0.989 57.138 56.287 -0.231 0.000 0.940 115 K CB -0.031 32.241 32.500 -0.380 0.000 0.748 115 K HN 0.150 nan 8.250 nan 0.000 0.465 119 N N -0.100 118.739 118.700 0.231 0.000 2.703 119 N HA 0.326 5.067 4.740 0.000 0.000 0.283 119 N C -2.719 172.934 175.510 0.239 0.000 1.851 119 N CA -1.698 51.484 53.050 0.221 0.000 0.826 119 N CB 0.762 39.393 38.487 0.241 0.000 1.239 119 N HN -0.042 nan 8.380 nan 0.000 0.495 120 P HA -0.135 nan 4.420 nan 0.000 0.220 120 P C 1.404 178.734 177.300 0.050 0.000 1.148 120 P CA 1.161 64.307 63.100 0.076 0.000 0.803 120 P CB 0.319 32.017 31.700 -0.003 0.000 0.782 121 E N 0.798 121.037 120.200 0.065 0.000 2.333 121 E HA -0.221 4.129 4.350 0.000 0.000 0.198 121 E C 1.268 177.898 176.600 0.050 0.000 1.007 121 E CA 1.269 57.697 56.400 0.047 0.000 0.845 121 E CB -0.942 28.785 29.700 0.045 0.000 0.766 121 E HN 0.399 nan 8.360 nan 0.000 0.507 122 Q N -0.096 119.758 119.800 0.092 0.000 2.360 122 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 122 Q C -0.231 175.732 176.000 -0.063 0.000 0.915 122 Q CA -0.582 55.281 55.803 0.100 0.000 0.943 122 Q CB -0.090 28.788 28.738 0.233 0.000 1.064 122 Q HN 0.174 nan 8.270 nan 0.000 0.511 123 F N 2.261 121.906 119.950 -0.508 0.000 2.604 123 F HA -0.117 4.410 4.527 0.000 0.000 0.393 123 F C -0.115 175.447 175.800 -0.397 0.000 1.043 123 F CA 0.528 57.934 58.000 -0.990 0.000 1.227 123 F CB 0.245 38.873 39.000 -0.619 0.000 1.016 123 F HN 0.051 nan 8.300 nan 0.000 0.556 124 H N 7.415 125.794 119.070 -1.151 0.000 3.162 124 H HA 0.218 4.774 4.556 0.001 0.000 0.309 124 H C 0.075 174.927 175.328 -0.794 0.000 1.156 124 H CA -0.895 54.712 56.048 -0.734 0.000 1.586 124 H CB 0.655 30.265 29.762 -0.254 0.000 1.740 124 H HN 0.675 nan 8.280 nan 0.000 0.525 125 L N 3.788 124.453 121.223 -0.931 0.000 2.042 125 L HA -0.092 4.248 4.340 0.000 0.000 0.210 125 L C 1.697 178.358 176.870 -0.349 0.000 1.076 125 L CA 1.791 56.273 54.840 -0.597 0.000 0.749 125 L CB -0.218 41.687 42.059 -0.256 0.000 0.893 125 L HN 0.461 nan 8.230 nan 0.000 0.432 126 K N -0.708 119.409 120.400 -0.471 0.000 2.280 126 K HA -0.045 4.275 4.320 0.000 0.000 0.202 126 K C 2.032 178.377 176.600 -0.425 0.000 1.047 126 K CA 1.203 57.239 56.287 -0.418 0.000 0.942 126 K CB -0.395 31.863 32.500 -0.403 0.000 0.739 126 K HN 0.370 nan 8.250 nan 0.000 0.457 127 S N 1.222 116.585 115.700 -0.563 0.000 2.447 127 S HA -0.044 4.426 4.470 0.000 0.000 0.233 127 S C 1.851 176.400 174.600 -0.085 0.000 1.006 127 S CA 0.986 59.043 58.200 -0.239 0.000 0.957 127 S CB -0.120 63.036 63.200 -0.073 0.000 0.773 127 S HN 0.495 nan 8.310 nan 0.000 0.507 128 I N -2.278 118.261 120.570 -0.052 0.000 4.240 128 I HA 0.415 4.586 4.170 0.000 0.000 0.331 128 I C 0.003 176.128 176.117 0.013 0.000 1.381 128 I CA -0.535 60.776 61.300 0.017 0.000 1.136 128 I CB 0.124 38.200 38.000 0.126 0.000 1.137 128 I HN -0.002 nan 8.210 nan 0.000 0.411 129 L N 3.232 124.448 121.223 -0.012 0.000 2.455 129 L HA 0.325 4.666 4.340 0.000 0.000 0.272 129 L C 0.259 177.131 176.870 0.004 0.000 1.174 129 L CA 0.564 55.414 54.840 0.018 0.000 0.869 129 L CB 0.323 42.381 42.059 -0.001 0.000 1.130 129 L HN 0.234 nan 8.230 nan 0.000 0.474 130 R N 5.819 126.335 120.500 0.027 0.000 2.598 130 R HA 0.508 4.848 4.340 0.000 0.000 0.279 130 R C -2.281 174.036 176.300 0.028 0.000 0.984 130 R CA -1.808 54.295 56.100 0.004 0.000 0.999 130 R CB 0.531 30.813 30.300 -0.030 0.000 1.114 130 R HN 0.514 nan 8.270 nan 0.000 0.493 131 P HA 0.026 nan 4.420 nan 0.000 0.269 131 P C -1.015 176.273 177.300 -0.020 0.000 1.209 131 P CA -0.121 62.990 63.100 0.019 0.000 0.776 131 P CB 0.798 32.513 31.700 0.026 0.000 0.876 132 A N 3.223 125.987 122.820 -0.092 0.000 2.327 132 A HA 0.396 4.717 4.320 0.000 0.000 0.283 132 A C -0.033 177.275 177.584 -0.461 0.000 1.127 132 A CA -0.516 51.331 52.037 -0.318 0.000 0.810 132 A CB 0.249 18.919 19.000 -0.550 0.000 1.066 132 A HN 0.376 nan 8.150 nan 0.000 0.492 133 V N 2.695 122.391 119.914 -0.363 0.000 2.465 133 V HA 0.375 4.496 4.120 0.000 0.000 0.279 133 V C -0.667 175.182 176.094 -0.409 0.000 1.045 133 V CA 0.075 62.221 62.300 -0.256 0.000 0.938 133 V CB 0.503 32.288 31.823 -0.065 0.000 0.986 133 V HN 0.660 nan 8.190 nan 0.000 0.467 134 F N 4.240 124.204 119.950 0.023 0.000 2.450 134 F HA 0.761 5.288 4.527 0.000 0.000 0.332 134 F C 0.135 175.929 175.800 -0.011 0.000 1.093 134 F CA -0.708 57.300 58.000 0.013 0.000 1.003 134 F CB 2.024 41.032 39.000 0.012 0.000 1.151 134 F HN 0.381 nan 8.300 nan 0.000 0.474 135 V N 0.511 120.520 119.914 0.157 0.000 3.049 135 V HA 0.759 4.879 4.120 0.000 0.000 0.309 135 V C -3.005 173.119 176.094 0.050 0.000 1.148 135 V CA -2.720 59.615 62.300 0.058 0.000 0.990 135 V CB 2.060 33.873 31.823 -0.017 0.000 1.039 135 V HN 0.452 nan 8.190 nan 0.000 0.430 136 P HA 0.436 nan 4.420 nan 0.000 0.278 136 P C 0.298 177.585 177.300 -0.021 0.000 1.258 136 P CA -0.235 62.859 63.100 -0.009 0.000 0.811 136 P CB 0.916 32.599 31.700 -0.028 0.000 1.063 137 E N 0.551 120.735 120.200 -0.027 0.000 2.268 137 E HA -0.070 4.281 4.350 0.000 0.000 0.195 137 E C 1.850 178.425 176.600 -0.043 0.000 0.995 137 E CA 1.137 57.519 56.400 -0.030 0.000 0.836 137 E CB -0.536 29.146 29.700 -0.030 0.000 0.763 137 E HN 0.650 nan 8.360 nan 0.000 0.491 138 G N 1.452 110.224 108.800 -0.047 0.000 2.880 138 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 138 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 138 G C 0.561 175.427 174.900 -0.056 0.000 1.157 138 G CA -0.387 44.682 45.100 -0.051 0.000 0.779 138 G HN 0.001 nan 8.290 nan 0.000 0.539 139 K N 1.958 122.324 120.400 -0.057 0.000 2.448 139 K HA 0.172 4.492 4.320 0.000 0.000 0.278 139 K C 0.710 177.260 176.600 -0.083 0.000 1.009 139 K CA -0.191 56.057 56.287 -0.065 0.000 0.995 139 K CB 0.392 32.852 32.500 -0.068 0.000 0.917 139 K HN 0.183 nan 8.250 nan 0.000 0.481 140 S N 4.278 119.928 115.700 -0.082 0.000 2.562 140 S HA 0.040 4.510 4.470 0.000 0.000 0.281 140 S C 1.469 175.991 174.600 -0.131 0.000 1.333 140 S CA -0.616 57.520 58.200 -0.107 0.000 1.052 140 S CB 0.648 63.803 63.200 -0.077 0.000 0.884 140 S HN 0.683 nan 8.310 nan 0.000 0.506 141 L N 2.418 123.501 121.223 -0.232 0.000 2.131 141 L HA -0.122 4.219 4.340 0.000 0.000 0.210 141 L C 3.021 179.869 176.870 -0.037 0.000 1.092 141 L CA 1.647 56.324 54.840 -0.271 0.000 0.759 141 L CB -1.440 40.185 42.059 -0.723 0.000 0.903 141 L HN 1.013 nan 8.230 nan 0.000 0.435 142 T N -2.458 112.105 114.554 0.016 0.000 2.746 142 T HA -0.157 4.193 4.350 0.000 0.000 0.267 142 T C 1.966 176.734 174.700 0.113 0.000 1.039 142 T CA 1.022 63.264 62.100 0.237 0.000 1.142 142 T CB -0.382 68.591 68.868 0.175 0.000 0.866 142 T HN 0.322 nan 8.240 nan 0.000 0.444 143 A N 1.477 124.311 122.820 0.023 0.000 1.898 143 A HA 0.163 4.483 4.320 0.000 0.000 0.216 143 A C 2.331 179.883 177.584 -0.054 0.000 1.181 143 A CA 1.420 53.449 52.037 -0.014 0.000 0.620 143 A CB -0.927 18.050 19.000 -0.039 0.000 0.819 143 A HN 0.439 nan 8.150 nan 0.000 0.442 144 L N -0.601 120.567 121.223 -0.092 0.000 2.046 144 L HA -0.133 4.208 4.340 0.000 0.000 0.208 144 L C 2.257 179.019 176.870 -0.180 0.000 1.077 144 L CA 2.066 56.759 54.840 -0.245 0.000 0.747 144 L CB -0.657 41.250 42.059 -0.253 0.000 0.896 144 L HN 0.381 nan 8.230 nan 0.000 0.432 145 L N -0.214 121.068 121.223 0.099 0.000 2.046 145 L HA -0.223 4.117 4.340 0.000 0.000 0.208 145 L C 2.533 179.523 176.870 0.199 0.000 1.077 145 L CA 2.160 57.170 54.840 0.282 0.000 0.747 145 L CB -0.882 41.375 42.059 0.329 0.000 0.896 145 L HN 0.393 nan 8.230 nan 0.000 0.432 146 K N -0.463 119.997 120.400 0.100 0.000 2.026 146 K HA -0.197 4.123 4.320 0.000 0.000 0.208 146 K C 1.966 178.587 176.600 0.034 0.000 1.048 146 K CA 1.849 58.174 56.287 0.063 0.000 0.929 146 K CB -0.135 32.386 32.500 0.036 0.000 0.713 146 K HN 0.493 nan 8.250 nan 0.000 0.439 147 E N -0.413 119.773 120.200 -0.024 0.000 2.110 147 E HA -0.163 4.188 4.350 0.000 0.000 0.193 147 E C 1.885 178.488 176.600 0.004 0.000 0.988 147 E CA 1.050 57.416 56.400 -0.057 0.000 0.804 147 E CB -0.111 29.507 29.700 -0.136 0.000 0.745 147 E HN 0.224 nan 8.360 nan 0.000 0.458 148 F N 1.181 121.130 119.950 -0.002 0.000 2.126 148 F HA -0.132 4.396 4.527 0.001 0.000 0.299 148 F C 2.309 177.999 175.800 -0.183 0.000 1.096 148 F CA 1.212 59.167 58.000 -0.075 0.000 1.255 148 F CB -0.455 38.574 39.000 0.049 0.000 0.997 148 F HN -0.098 nan 8.300 nan 0.000 0.479 149 R N -0.055 120.506 120.500 0.101 0.000 2.092 149 R HA -0.128 4.212 4.340 0.000 0.000 0.231 149 R C 2.100 178.376 176.300 -0.039 0.000 1.119 149 R CA 1.452 57.539 56.100 -0.022 0.000 0.970 149 R CB -0.328 30.002 30.300 0.050 0.000 0.864 149 R HN 0.370 nan 8.270 nan 0.000 0.440 150 E N 0.675 120.871 120.200 -0.005 0.000 2.015 150 E HA -0.193 4.157 4.350 0.000 0.000 0.191 150 E C 1.802 178.387 176.600 -0.024 0.000 0.991 150 E CA 1.047 57.438 56.400 -0.014 0.000 0.802 150 E CB 0.025 29.722 29.700 -0.005 0.000 0.759 150 E HN 0.374 nan 8.360 nan 0.000 0.447 151 Q N 0.314 120.106 119.800 -0.013 0.000 2.515 151 Q HA 0.038 4.379 4.340 0.000 0.000 0.212 151 Q C -0.165 175.811 176.000 -0.040 0.000 0.970 151 Q CA -0.037 55.759 55.803 -0.011 0.000 0.941 151 Q CB 0.256 29.005 28.738 0.018 0.000 0.998 151 Q HN 0.070 nan 8.270 nan 0.000 0.518 152 R N 0.930 121.373 120.500 -0.095 0.000 3.502 152 R HA -0.169 4.171 4.340 0.000 0.000 0.266 152 R C -0.800 175.361 176.300 -0.231 0.000 1.077 152 R CA 0.376 56.364 56.100 -0.185 0.000 0.718 152 R CB -2.422 27.819 30.300 -0.098 0.000 1.120 152 R HN 0.334 nan 8.270 nan 0.000 0.457 153 N N -0.092 118.498 118.700 -0.184 0.000 2.508 153 N HA 0.349 5.090 4.740 0.000 0.000 0.285 153 N C -0.137 175.061 175.510 -0.520 0.000 1.144 153 N CA -0.171 52.831 53.050 -0.081 0.000 0.978 153 N CB 0.723 39.370 38.487 0.267 0.000 1.180 153 N HN 0.208 nan 8.380 nan 0.000 0.484 157 I N 1.696 122.227 120.570 -0.066 0.000 2.331 157 I HA 0.406 4.576 4.170 0.000 0.000 0.292 157 I C 0.043 176.235 176.117 0.124 0.000 0.998 157 I CA -0.554 60.755 61.300 0.015 0.000 1.267 157 I CB 1.143 39.129 38.000 -0.023 0.000 1.386 157 I HN 0.367 nan 8.210 nan 0.000 0.476 158 V N 6.834 126.816 119.914 0.113 0.000 2.465 158 V HA 0.357 4.477 4.120 0.000 0.000 0.279 158 V C 0.359 176.525 176.094 0.120 0.000 1.045 158 V CA -0.517 61.843 62.300 0.100 0.000 0.938 158 V CB 1.682 33.538 31.823 0.055 0.000 0.986 158 V HN 0.355 nan 8.190 nan 0.000 0.467 159 I N 4.256 124.890 120.570 0.106 0.000 2.412 159 I HA 0.391 4.561 4.170 0.000 0.000 0.296 159 I C 0.123 176.248 176.117 0.012 0.000 0.987 159 I CA -0.772 60.569 61.300 0.068 0.000 1.180 159 I CB 1.812 39.839 38.000 0.045 0.000 1.340 159 I HN 0.801 nan 8.210 nan 0.000 0.455 160 D N 5.117 125.518 120.400 0.002 0.000 2.433 160 D HA 0.048 4.688 4.640 0.000 0.000 0.255 160 D C 0.877 177.096 176.300 -0.136 0.000 1.226 160 D CA -0.302 53.668 54.000 -0.049 0.000 1.015 160 D CB 0.520 41.322 40.800 0.003 0.000 1.091 160 D HN 0.540 nan 8.370 nan 0.000 0.527 161 E N -0.648 119.359 120.200 -0.323 0.000 2.516 161 E HA -0.165 4.185 4.350 0.000 0.000 0.199 161 E C 0.196 176.511 176.600 -0.476 0.000 1.069 161 E CA 0.686 56.825 56.400 -0.435 0.000 0.876 161 E CB -0.523 28.852 29.700 -0.543 0.000 0.843 161 E HN 0.618 nan 8.360 nan 0.000 0.530 162 Y N -0.522 119.768 120.300 -0.016 0.000 2.500 162 Y HA 0.417 4.967 4.550 0.001 0.000 0.246 162 Y C 1.732 177.614 175.900 -0.031 0.000 1.146 162 Y CA -0.117 57.971 58.100 -0.020 0.000 1.230 162 Y CB 1.282 39.733 38.460 -0.014 0.000 1.214 162 Y HN 0.191 nan 8.280 nan 0.000 0.526 163 G N -0.321 108.516 108.800 0.061 0.000 2.213 163 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 163 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 163 G C 0.753 175.655 174.900 0.002 0.000 0.992 163 G CA -0.273 44.828 45.100 0.000 0.000 0.632 163 G HN 0.700 nan 8.290 nan 0.000 0.511 164 G N -0.228 108.607 108.800 0.059 0.000 2.572 164 G HA2 0.513 4.474 3.960 0.000 0.000 0.261 164 G HA3 0.513 4.474 3.960 0.000 0.000 0.261 164 G C 0.149 175.082 174.900 0.056 0.000 1.197 164 G CA 0.626 45.761 45.100 0.057 0.000 0.870 164 G HN 0.512 nan 8.290 nan 0.000 0.548 165 T N 0.785 115.379 114.554 0.067 0.000 2.779 165 T HA 0.261 4.611 4.350 0.000 0.000 0.296 165 T C 1.329 176.072 174.700 0.073 0.000 0.938 165 T CA -0.114 62.039 62.100 0.088 0.000 1.119 165 T CB 1.247 70.174 68.868 0.099 0.000 0.891 165 T HN 0.379 nan 8.240 nan 0.000 0.526 166 S N 2.023 117.765 115.700 0.069 0.000 2.475 166 S HA 0.446 4.917 4.470 0.000 0.000 0.224 166 S C 1.196 175.825 174.600 0.048 0.000 1.042 166 S CA 0.207 58.438 58.200 0.052 0.000 0.935 166 S CB 0.299 63.521 63.200 0.037 0.000 0.801 166 S HN 1.027 nan 8.310 nan 0.000 0.509 167 G N 0.753 109.587 108.800 0.057 0.000 2.404 167 G HA2 0.406 4.366 3.960 0.000 0.000 0.253 167 G HA3 0.406 4.366 3.960 0.000 0.000 0.253 167 G C -2.318 172.612 174.900 0.049 0.000 1.253 167 G CA -0.427 44.701 45.100 0.046 0.000 0.917 167 G HN 0.482 nan 8.290 nan 0.000 0.480 168 L N -2.118 119.123 121.223 0.030 0.000 2.359 168 L HA 1.003 5.343 4.340 0.000 0.000 0.256 168 L C -0.780 176.109 176.870 0.032 0.000 1.026 168 L CA -1.406 53.450 54.840 0.027 0.000 0.828 168 L CB 1.726 43.783 42.059 -0.003 0.000 1.406 168 L HN 1.303 nan 8.230 nan 0.000 0.413 169 V N 0.258 120.213 119.914 0.070 0.000 2.888 169 V HA 0.879 4.999 4.120 0.000 0.000 0.309 169 V C -0.724 175.478 176.094 0.179 0.000 1.114 169 V CA 0.673 63.040 62.300 0.112 0.000 0.940 169 V CB 2.455 34.356 31.823 0.130 0.000 1.021 169 V HN 1.316 nan 8.190 nan 0.000 0.426 170 T N 2.537 117.158 114.554 0.112 0.000 2.908 170 T HA 0.451 4.801 4.350 0.000 0.000 0.290 170 T C 0.612 175.314 174.700 0.004 0.000 1.034 170 T CA -0.156 61.945 62.100 0.000 0.000 1.010 170 T CB 1.490 70.315 68.868 -0.073 0.000 1.068 170 T HN 0.697 nan 8.240 nan 0.000 0.481 171 F N 1.790 121.453 119.950 -0.479 0.000 2.065 171 F HA -0.064 4.463 4.527 0.000 0.000 0.298 171 F C 2.236 177.993 175.800 -0.071 0.000 1.112 171 F CA 1.904 59.699 58.000 -0.343 0.000 1.212 171 F CB -0.353 38.338 39.000 -0.515 0.000 0.975 171 F HN 0.817 nan 8.300 nan 0.000 0.476 172 E N -0.389 119.759 120.200 -0.086 0.000 2.204 172 E HA -0.214 4.136 4.350 0.000 0.000 0.195 172 E C 1.744 178.256 176.600 -0.148 0.000 0.990 172 E CA 1.190 57.494 56.400 -0.161 0.000 0.821 172 E CB -0.270 29.412 29.700 -0.031 0.000 0.750 172 E HN 0.484 nan 8.360 nan 0.000 0.477 173 D N 0.699 121.050 120.400 -0.083 0.000 2.149 173 D HA -0.106 4.535 4.640 0.000 0.000 0.201 173 D C 2.096 178.384 176.300 -0.019 0.000 0.972 173 D CA 0.795 54.771 54.000 -0.040 0.000 0.835 173 D CB -0.034 40.760 40.800 -0.010 0.000 0.966 173 D HN 0.363 nan 8.370 nan 0.000 0.476 174 I N -1.022 119.547 120.570 -0.002 0.000 2.876 174 I HA 0.047 4.218 4.170 0.000 0.000 0.264 174 I C 2.032 178.183 176.117 0.056 0.000 1.204 174 I CA 0.480 61.847 61.300 0.112 0.000 1.485 174 I CB -0.376 37.771 38.000 0.244 0.000 1.103 174 I HN -0.108 nan 8.210 nan 0.000 0.446 175 I N -0.751 119.695 120.570 -0.207 0.000 3.684 175 I HA 0.226 4.396 4.170 0.000 0.000 0.304 175 I C 1.053 177.057 176.117 -0.189 0.000 1.278 175 I CA -0.174 60.945 61.300 -0.303 0.000 1.272 175 I CB -0.431 37.219 38.000 -0.584 0.000 1.029 175 I HN 0.191 nan 8.210 nan 0.000 0.458 176 E N 0.000 120.130 120.200 -0.117 0.000 2.725 176 E HA 0.000 4.350 4.350 0.000 0.000 0.291 176 E CA 0.000 56.358 56.400 -0.071 0.000 0.976 176 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440