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 2wa9_1_C DATA FIRST_RESID 23 DATA SEQUENCE KPPSMYKVIL VNDDYTPMEF VIDVLQKFFS YDVERATQLM LAVHYQGKAI DATA SEQUENCE CGVFTAEVAE TKVAMVNKYA RENEHPLLCT LEKAGA 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.608 176.600 0.013 0.000 0.988 23 K CA 0.000 56.294 56.287 0.012 0.000 0.838 23 K CB 0.000 32.508 32.500 0.014 0.000 1.064 24 P HA 0.500 nan 4.420 nan 0.000 0.282 24 P C -2.487 174.829 177.300 0.028 0.000 1.249 24 P CA -0.971 62.137 63.100 0.014 0.000 0.806 24 P CB 0.420 32.123 31.700 0.005 0.000 0.984 25 P HA 0.214 nan 4.420 nan 0.000 0.207 25 P C -0.632 176.714 177.300 0.076 0.000 1.873 25 P CA -0.593 62.536 63.100 0.050 0.000 1.100 25 P CB 0.188 31.913 31.700 0.040 0.000 1.831 26 S N 3.736 119.498 115.700 0.104 0.000 3.106 26 S HA 0.005 4.475 4.470 -0.001 0.000 0.363 26 S C 0.702 175.417 174.600 0.191 0.000 1.191 26 S CA 0.227 58.508 58.200 0.136 0.000 1.191 26 S CB -0.355 63.010 63.200 0.274 0.000 0.884 26 S HN 0.290 nan 8.310 nan 0.000 0.526 27 M N 3.678 123.309 119.600 0.052 0.000 2.249 27 M HA 0.399 4.878 4.480 -0.001 0.000 0.351 27 M C -0.600 175.677 176.300 -0.038 0.000 1.180 27 M CA -0.226 55.119 55.300 0.075 0.000 1.127 27 M CB 0.286 32.891 32.600 0.008 0.000 1.546 27 M HN 0.510 nan 8.290 nan 0.000 0.461 28 Y N 0.820 121.167 120.300 0.077 0.000 2.406 28 Y HA 0.343 4.892 4.550 -0.001 0.000 0.340 28 Y C -0.117 175.849 175.900 0.110 0.000 0.975 28 Y CA -0.829 57.326 58.100 0.092 0.000 1.056 28 Y CB 1.692 40.217 38.460 0.108 0.000 1.210 28 Y HN 0.515 nan 8.280 nan 0.000 0.448 29 K N 2.283 122.787 120.400 0.173 0.000 2.368 29 K HA 0.413 4.732 4.320 -0.001 0.000 0.282 29 K C -0.946 175.801 176.600 0.245 0.000 1.035 29 K CA -0.337 56.041 56.287 0.152 0.000 0.973 29 K CB 0.783 33.333 32.500 0.084 0.000 0.957 29 K HN 0.297 nan 8.250 nan 0.000 0.474 30 V N 5.752 125.840 119.914 0.289 0.000 2.311 30 V HA 0.311 4.430 4.120 -0.001 0.000 0.275 30 V C -0.214 176.019 176.094 0.232 0.000 1.022 30 V CA -0.579 61.921 62.300 0.333 0.000 0.830 30 V CB 0.350 32.508 31.823 0.558 0.000 1.012 30 V HN 0.600 nan 8.190 nan 0.000 0.452 31 I N 5.496 126.164 120.570 0.164 0.000 2.493 31 I HA 0.461 4.630 4.170 -0.001 0.000 0.298 31 I C -0.751 175.417 176.117 0.086 0.000 0.998 31 I CA -0.806 60.553 61.300 0.098 0.000 1.137 31 I CB 2.050 40.097 38.000 0.079 0.000 1.310 31 I HN 0.346 nan 8.210 nan 0.000 0.445 32 L N 6.981 128.232 121.223 0.047 0.000 2.313 32 L HA 0.540 4.879 4.340 -0.001 0.000 0.283 32 L C -0.562 176.333 176.870 0.041 0.000 1.013 32 L CA -0.415 54.455 54.840 0.049 0.000 0.816 32 L CB 1.723 43.790 42.059 0.013 0.000 1.236 32 L HN 0.254 nan 8.230 nan 0.000 0.419 33 V N 3.345 123.291 119.914 0.054 0.000 2.483 33 V HA 0.466 4.586 4.120 -0.001 0.000 0.295 33 V C 0.096 176.215 176.094 0.040 0.000 1.035 33 V CA -1.067 61.258 62.300 0.041 0.000 0.896 33 V CB 1.651 33.500 31.823 0.044 0.000 0.986 33 V HN 0.761 nan 8.190 nan 0.000 0.447 34 N N 2.888 121.598 118.700 0.017 0.000 2.508 34 N HA 0.340 5.079 4.740 -0.001 0.000 0.264 34 N C -0.812 174.703 175.510 0.009 0.000 1.216 34 N CA 0.057 53.109 53.050 0.002 0.000 0.943 34 N CB 0.709 39.169 38.487 -0.045 0.000 1.113 34 N HN 1.032 nan 8.380 nan 0.000 0.447 35 D N -0.611 119.795 120.400 0.012 0.000 2.753 35 D HA 0.258 4.898 4.640 -0.001 0.000 0.224 35 D C -0.835 175.422 176.300 -0.072 0.000 1.213 35 D CA -0.694 53.315 54.000 0.014 0.000 0.833 35 D CB 0.743 41.606 40.800 0.106 0.000 1.607 35 D HN 0.208 nan 8.370 nan 0.000 0.463 36 D N 0.269 120.511 120.400 -0.263 0.000 2.371 36 D HA -0.002 4.637 4.640 -0.001 0.000 0.234 36 D C 0.081 175.960 176.300 -0.703 0.000 1.049 36 D CA 0.835 54.505 54.000 -0.549 0.000 0.907 36 D CB -0.019 40.296 40.800 -0.808 0.000 0.891 36 D HN 0.443 nan 8.370 nan 0.000 0.531 37 Y N -0.503 119.803 120.300 0.010 0.000 2.652 37 Y HA 0.132 4.682 4.550 -0.001 0.000 0.275 37 Y C 1.098 176.985 175.900 -0.022 0.000 1.133 37 Y CA -0.124 57.980 58.100 0.005 0.000 1.246 37 Y CB -0.183 38.286 38.460 0.016 0.000 1.334 37 Y HN -0.283 nan 8.280 nan 0.000 0.493 38 T N 4.961 119.565 114.554 0.083 0.000 2.817 38 T HA 0.149 4.499 4.350 -0.001 0.000 0.295 38 T C -2.393 172.249 174.700 -0.097 0.000 0.958 38 T CA -0.942 61.108 62.100 -0.083 0.000 1.157 38 T CB 0.476 69.348 68.868 0.007 0.000 0.898 38 T HN -0.116 nan 8.240 nan 0.000 0.536 39 P HA 0.136 nan 4.420 nan 0.000 0.268 39 P C 0.879 178.174 177.300 -0.007 0.000 1.208 39 P CA -0.075 62.975 63.100 -0.083 0.000 0.777 39 P CB 0.493 32.139 31.700 -0.089 0.000 0.875 40 M N 0.782 120.368 119.600 -0.023 0.000 2.132 40 M HA -0.144 4.335 4.480 -0.001 0.000 0.263 40 M C 1.717 178.033 176.300 0.027 0.000 1.065 40 M CA 1.584 56.873 55.300 -0.018 0.000 1.122 40 M CB -0.504 32.048 32.600 -0.080 0.000 1.365 40 M HN 0.366 nan 8.290 nan 0.000 0.411 41 E N 0.302 120.526 120.200 0.041 0.000 2.114 41 E HA -0.246 4.103 4.350 -0.001 0.000 0.199 41 E C 1.833 178.500 176.600 0.112 0.000 1.008 41 E CA 1.575 58.016 56.400 0.069 0.000 0.810 41 E CB -0.734 29.015 29.700 0.081 0.000 0.739 41 E HN 0.496 nan 8.360 nan 0.000 0.456 42 F N 1.416 121.362 119.950 -0.008 0.000 2.146 42 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 42 F C 2.308 178.167 175.800 0.100 0.000 1.096 42 F CA 0.901 58.922 58.000 0.036 0.000 1.275 42 F CB -0.172 38.759 39.000 -0.115 0.000 1.008 42 F HN -0.208 nan 8.300 nan 0.000 0.480 43 V N 0.607 120.571 119.914 0.084 0.000 2.407 43 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 43 V C 2.422 178.501 176.094 -0.024 0.000 1.055 43 V CA 2.012 64.324 62.300 0.020 0.000 1.049 43 V CB -0.602 31.258 31.823 0.061 0.000 0.662 43 V HN 0.354 nan 8.190 nan 0.000 0.455 44 I N 0.107 120.672 120.570 -0.007 0.000 2.179 44 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 44 I C 2.447 178.563 176.117 -0.001 0.000 1.088 44 I CA 1.894 63.195 61.300 0.002 0.000 1.357 44 I CB -0.460 37.547 38.000 0.012 0.000 1.051 44 I HN 0.358 nan 8.210 nan 0.000 0.409 45 D N 0.874 121.255 120.400 -0.032 0.000 2.127 45 D HA -0.197 4.443 4.640 -0.001 0.000 0.190 45 D C 2.228 178.494 176.300 -0.057 0.000 1.000 45 D CA 1.751 55.724 54.000 -0.044 0.000 0.839 45 D CB -0.294 40.481 40.800 -0.042 0.000 0.955 45 D HN 0.080 nan 8.370 nan 0.000 0.446 46 V N 0.418 120.267 119.914 -0.108 0.000 2.278 46 V HA -0.274 3.846 4.120 -0.001 0.000 0.251 46 V C 2.792 179.092 176.094 0.343 0.000 1.062 46 V CA 1.758 64.147 62.300 0.148 0.000 1.038 46 V CB -0.509 31.362 31.823 0.079 0.000 0.646 46 V HN 0.294 nan 8.190 nan 0.000 0.447 47 L N -0.795 120.558 121.223 0.216 0.000 2.141 47 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 47 L C 2.617 179.703 176.870 0.360 0.000 1.094 47 L CA 1.383 56.407 54.840 0.307 0.000 0.763 47 L CB -0.472 41.649 42.059 0.103 0.000 0.908 47 L HN 0.402 nan 8.230 nan 0.000 0.437 48 Q N -0.477 119.429 119.800 0.175 0.000 2.212 48 Q HA -0.165 4.174 4.340 -0.001 0.000 0.199 48 Q C 2.006 177.992 176.000 -0.023 0.000 0.950 48 Q CA 0.860 56.719 55.803 0.092 0.000 0.863 48 Q CB 0.109 28.867 28.738 0.032 0.000 0.944 48 Q HN 0.402 nan 8.270 nan 0.000 0.465 49 K N -0.265 120.050 120.400 -0.142 0.000 2.211 49 K HA 0.010 4.329 4.320 -0.001 0.000 0.201 49 K C 0.671 176.876 176.600 -0.657 0.000 1.052 49 K CA 0.688 56.663 56.287 -0.519 0.000 0.973 49 K CB 0.406 32.345 32.500 -0.935 0.000 0.766 49 K HN 0.050 nan 8.250 nan 0.000 0.466 50 F N -1.717 118.168 119.950 -0.107 0.000 2.746 50 F HA 0.245 4.771 4.527 -0.001 0.000 0.320 50 F C 0.366 175.812 175.800 -0.590 0.000 1.097 50 F CA -0.335 57.456 58.000 -0.347 0.000 1.195 50 F CB 0.834 39.582 39.000 -0.420 0.000 1.056 50 F HN -0.102 nan 8.300 nan 0.000 0.562 51 F N -1.589 118.410 119.950 0.083 0.000 2.925 51 F HA 0.203 4.730 4.527 -0.001 0.000 0.355 51 F C 1.279 176.951 175.800 -0.212 0.000 1.073 51 F CA -0.268 57.727 58.000 -0.007 0.000 1.127 51 F CB -0.006 39.071 39.000 0.128 0.000 1.123 51 F HN -0.225 nan 8.300 nan 0.000 0.551 52 S N 0.002 115.725 115.700 0.039 0.000 3.445 52 S HA -0.263 4.206 4.470 -0.001 0.000 0.319 52 S C -0.094 174.487 174.600 -0.033 0.000 1.209 52 S CA 0.307 58.488 58.200 -0.031 0.000 0.934 52 S CB -2.320 60.838 63.200 -0.070 0.000 0.999 52 S HN 0.350 nan 8.310 nan 0.000 0.582 53 Y N 2.858 123.232 120.300 0.123 0.000 2.457 53 Y HA 0.292 4.842 4.550 -0.001 0.000 0.341 53 Y C 1.084 177.009 175.900 0.042 0.000 1.240 53 Y CA -0.386 57.760 58.100 0.076 0.000 1.437 53 Y CB 0.420 38.918 38.460 0.063 0.000 1.328 53 Y HN 0.372 nan 8.280 nan 0.000 0.588 54 D N -0.317 120.216 120.400 0.222 0.000 2.354 54 D HA 0.062 4.701 4.640 -0.001 0.000 0.247 54 D C 1.001 177.359 176.300 0.096 0.000 1.138 54 D CA -0.402 53.669 54.000 0.119 0.000 0.958 54 D CB 0.827 41.676 40.800 0.082 0.000 1.144 54 D HN 0.299 nan 8.370 nan 0.000 0.458 55 V N 0.910 120.859 119.914 0.058 0.000 2.317 55 V HA -0.317 3.802 4.120 -0.001 0.000 0.251 55 V C 2.261 178.368 176.094 0.022 0.000 1.065 55 V CA 2.189 64.511 62.300 0.037 0.000 1.049 55 V CB -1.178 30.660 31.823 0.025 0.000 0.651 55 V HN 0.602 nan 8.190 nan 0.000 0.450 56 E N 0.459 120.672 120.200 0.023 0.000 2.012 56 E HA -0.220 4.129 4.350 -0.001 0.000 0.197 56 E C 2.500 179.092 176.600 -0.014 0.000 1.007 56 E CA 1.420 57.825 56.400 0.007 0.000 0.816 56 E CB -0.338 29.369 29.700 0.013 0.000 0.762 56 E HN 0.494 nan 8.360 nan 0.000 0.451 57 R N 0.568 121.061 120.500 -0.012 0.000 2.091 57 R HA -0.082 4.257 4.340 -0.001 0.000 0.238 57 R C 2.367 178.554 176.300 -0.189 0.000 1.136 57 R CA 1.123 57.165 56.100 -0.097 0.000 0.959 57 R CB -0.850 29.404 30.300 -0.078 0.000 0.856 57 R HN 0.197 nan 8.270 nan 0.000 0.437 58 A N 0.729 123.481 122.820 -0.113 0.000 1.948 58 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 58 A C 2.241 179.769 177.584 -0.093 0.000 1.177 58 A CA 2.285 54.256 52.037 -0.109 0.000 0.636 58 A CB -0.803 18.198 19.000 0.000 0.000 0.815 58 A HN 0.353 nan 8.150 nan 0.000 0.449 59 T N -0.698 113.823 114.554 -0.056 0.000 2.812 59 T HA -0.103 4.247 4.350 -0.001 0.000 0.264 59 T C 2.043 176.720 174.700 -0.037 0.000 1.042 59 T CA 1.542 63.622 62.100 -0.034 0.000 1.140 59 T CB -0.258 68.600 68.868 -0.016 0.000 0.870 59 T HN 0.496 nan 8.240 nan 0.000 0.445 60 Q N 0.884 120.649 119.800 -0.059 0.000 1.967 60 Q HA -0.102 4.237 4.340 -0.001 0.000 0.210 60 Q C 2.229 178.190 176.000 -0.066 0.000 1.005 60 Q CA 1.419 57.186 55.803 -0.061 0.000 0.862 60 Q CB -0.905 27.778 28.738 -0.091 0.000 0.939 60 Q HN 0.253 nan 8.270 nan 0.000 0.417 61 L N -0.110 121.033 121.223 -0.135 0.000 2.079 61 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 61 L C 2.120 178.948 176.870 -0.069 0.000 1.081 61 L CA 1.717 56.472 54.840 -0.142 0.000 0.752 61 L CB -0.992 40.904 42.059 -0.271 0.000 0.896 61 L HN 0.457 nan 8.230 nan 0.000 0.433 62 M N -1.395 118.173 119.600 -0.053 0.000 2.099 62 M HA -0.167 4.313 4.480 -0.001 0.000 0.262 62 M C 2.089 178.417 176.300 0.047 0.000 1.067 62 M CA 1.748 57.041 55.300 -0.011 0.000 1.124 62 M CB -0.449 32.141 32.600 -0.018 0.000 1.353 62 M HN 0.139 nan 8.290 nan 0.000 0.410 63 L N 0.971 122.244 121.223 0.084 0.000 2.081 63 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 63 L C 2.867 179.908 176.870 0.284 0.000 1.080 63 L CA 2.059 57.043 54.840 0.239 0.000 0.754 63 L CB -2.315 39.873 42.059 0.215 0.000 0.893 63 L HN 0.397 nan 8.230 nan 0.000 0.433 64 A N -0.844 122.052 122.820 0.127 0.000 1.873 64 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 64 A C 2.443 180.070 177.584 0.072 0.000 1.186 64 A CA 1.693 53.783 52.037 0.089 0.000 0.616 64 A CB -0.728 18.281 19.000 0.015 0.000 0.823 64 A HN 0.213 nan 8.150 nan 0.000 0.442 65 V N -0.200 119.740 119.914 0.043 0.000 2.343 65 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 65 V C 2.501 178.602 176.094 0.013 0.000 1.051 65 V CA 2.167 64.481 62.300 0.024 0.000 1.036 65 V CB -1.061 30.774 31.823 0.020 0.000 0.654 65 V HN 0.775 nan 8.190 nan 0.000 0.451 66 H N -1.277 117.735 119.070 -0.096 0.000 2.353 66 H HA -0.181 4.374 4.556 -0.001 0.000 0.300 66 H C 2.169 177.285 175.328 -0.353 0.000 1.090 66 H CA 2.446 58.333 56.048 -0.268 0.000 1.327 66 H CB 0.139 29.651 29.762 -0.417 0.000 1.383 66 H HN 0.524 nan 8.280 nan 0.000 0.508 67 Y N -0.218 120.056 120.300 -0.044 0.000 2.522 67 Y HA 0.100 4.650 4.550 -0.000 0.000 0.277 67 Y C 2.620 178.474 175.900 -0.075 0.000 1.104 67 Y CA 0.132 58.178 58.100 -0.091 0.000 1.260 67 Y CB 0.308 38.763 38.460 -0.009 0.000 1.151 67 Y HN 0.127 nan 8.280 nan 0.000 0.539 68 Q N -0.826 119.029 119.800 0.092 0.000 2.408 68 Q HA 0.172 4.511 4.340 -0.001 0.000 0.205 68 Q C 1.340 177.340 176.000 -0.000 0.000 0.919 68 Q CA 0.695 56.522 55.803 0.039 0.000 0.932 68 Q CB 0.581 29.341 28.738 0.038 0.000 1.058 68 Q HN 0.658 nan 8.270 nan 0.000 0.517 69 G N 2.078 110.864 108.800 -0.024 0.000 2.194 69 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.236 69 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.236 69 G C 0.024 174.916 174.900 -0.013 0.000 0.987 69 G CA 0.474 45.552 45.100 -0.037 0.000 0.635 69 G HN 0.342 nan 8.290 nan 0.000 0.520 70 K N -1.801 118.598 120.400 -0.002 0.000 2.703 70 K HA 0.729 5.049 4.320 -0.001 0.000 0.285 70 K C -1.154 175.447 176.600 0.002 0.000 1.014 70 K CA -0.458 55.832 56.287 0.006 0.000 0.858 70 K CB 0.941 33.448 32.500 0.012 0.000 1.467 70 K HN 1.629 nan 8.250 nan 0.000 0.383 71 A N 2.252 125.069 122.820 -0.005 0.000 2.459 71 A HA 0.569 4.889 4.320 -0.001 0.000 0.296 71 A C -0.922 176.647 177.584 -0.026 0.000 1.039 71 A CA -0.920 51.102 52.037 -0.024 0.000 0.698 71 A CB 0.723 19.693 19.000 -0.050 0.000 1.261 71 A HN 0.664 nan 8.150 nan 0.000 0.405 72 I N 2.966 123.526 120.570 -0.016 0.000 2.471 72 I HA -0.012 4.157 4.170 -0.001 0.000 0.294 72 I C 1.146 177.250 176.117 -0.022 0.000 1.123 72 I CA -0.320 60.983 61.300 0.006 0.000 1.336 72 I CB 0.255 38.262 38.000 0.012 0.000 1.430 72 I HN 0.772 nan 8.210 nan 0.000 0.533 73 C N 4.487 123.762 119.300 -0.040 0.000 2.436 73 C HA 0.081 4.540 4.460 -0.001 0.000 0.277 73 C C 1.353 176.427 174.990 0.140 0.000 1.241 73 C CA 0.768 59.705 59.018 -0.136 0.000 1.721 73 C CB -1.099 26.307 27.740 -0.558 0.000 2.043 73 C HN 0.932 nan 8.230 nan 0.000 0.472 74 G N -1.541 107.408 108.800 0.248 0.000 2.684 74 G HA2 0.559 4.519 3.960 -0.001 0.000 0.290 74 G HA3 0.559 4.519 3.960 -0.001 0.000 0.290 74 G C -1.931 172.866 174.900 -0.171 0.000 1.425 74 G CA -0.127 45.002 45.100 0.048 0.000 0.822 74 G HN 0.007 nan 8.290 nan 0.000 0.482 75 V N 0.627 120.209 119.914 -0.553 0.000 2.487 75 V HA 0.744 4.863 4.120 -0.001 0.000 0.298 75 V C -0.931 174.820 176.094 -0.572 0.000 1.028 75 V CA -0.408 61.693 62.300 -0.331 0.000 0.860 75 V CB 0.732 32.466 31.823 -0.148 0.000 0.991 75 V HN 0.600 nan 8.190 nan 0.000 0.427 76 F N 0.877 120.904 119.950 0.129 0.000 2.675 76 F HA 0.646 5.172 4.527 -0.001 0.000 0.324 76 F C 0.709 176.586 175.800 0.128 0.000 1.106 76 F CA -0.914 57.149 58.000 0.105 0.000 0.970 76 F CB 1.907 40.958 39.000 0.085 0.000 1.385 76 F HN 0.489 nan 8.300 nan 0.000 0.489 77 T N -0.862 113.880 114.554 0.313 0.000 2.904 77 T HA 0.486 4.836 4.350 -0.001 0.000 0.290 77 T C 1.065 175.885 174.700 0.199 0.000 1.018 77 T CA -0.164 62.073 62.100 0.228 0.000 1.075 77 T CB 1.392 70.347 68.868 0.145 0.000 0.986 77 T HN 0.832 nan 8.240 nan 0.000 0.523 78 A N 1.685 124.612 122.820 0.178 0.000 1.887 78 A HA -0.312 4.007 4.320 -0.001 0.000 0.225 78 A C 2.200 179.722 177.584 -0.104 0.000 1.464 78 A CA 2.623 54.611 52.037 -0.082 0.000 0.717 78 A CB -1.601 17.355 19.000 -0.075 0.000 0.848 78 A HN 1.023 nan 8.150 nan 0.000 0.477 79 E N -1.119 119.052 120.200 -0.047 0.000 2.058 79 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 79 E C 2.046 178.603 176.600 -0.073 0.000 0.997 79 E CA 1.545 57.910 56.400 -0.059 0.000 0.801 79 E CB -0.284 29.395 29.700 -0.035 0.000 0.746 79 E HN 0.432 nan 8.360 nan 0.000 0.450 80 V N 1.051 120.936 119.914 -0.049 0.000 2.407 80 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 80 V C 2.267 178.247 176.094 -0.190 0.000 1.055 80 V CA 1.784 64.015 62.300 -0.116 0.000 1.049 80 V CB -0.780 31.003 31.823 -0.067 0.000 0.662 80 V HN 0.342 nan 8.190 nan 0.000 0.455 81 A N -0.405 122.374 122.820 -0.068 0.000 1.902 81 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 81 A C 2.217 179.744 177.584 -0.095 0.000 1.181 81 A CA 1.821 53.841 52.037 -0.029 0.000 0.623 81 A CB -0.467 18.603 19.000 0.117 0.000 0.818 81 A HN 0.596 nan 8.150 nan 0.000 0.443 82 E N -0.824 119.301 120.200 -0.124 0.000 2.058 82 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 82 E C 2.106 178.635 176.600 -0.117 0.000 0.997 82 E CA 1.705 58.034 56.400 -0.119 0.000 0.801 82 E CB -0.324 29.302 29.700 -0.123 0.000 0.746 82 E HN 0.604 nan 8.360 nan 0.000 0.450 83 T N 1.365 115.839 114.554 -0.134 0.000 2.720 83 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 83 T C 1.706 176.292 174.700 -0.189 0.000 1.037 83 T CA 0.998 63.013 62.100 -0.142 0.000 1.144 83 T CB -0.006 68.776 68.868 -0.142 0.000 0.864 83 T HN 0.030 nan 8.240 nan 0.000 0.444 84 K N 0.752 121.000 120.400 -0.254 0.000 1.984 84 K HA 0.009 4.329 4.320 -0.001 0.000 0.209 84 K C 2.447 178.905 176.600 -0.237 0.000 1.046 84 K CA 0.756 56.843 56.287 -0.333 0.000 0.934 84 K CB -1.063 31.172 32.500 -0.440 0.000 0.717 84 K HN 0.214 nan 8.250 nan 0.000 0.438 85 V N 1.994 121.836 119.914 -0.120 0.000 2.222 85 V HA -0.331 3.788 4.120 -0.001 0.000 0.252 85 V C 2.545 178.587 176.094 -0.087 0.000 1.060 85 V CA 2.427 64.694 62.300 -0.054 0.000 1.027 85 V CB -0.991 30.823 31.823 -0.015 0.000 0.644 85 V HN 0.405 nan 8.190 nan 0.000 0.448 86 A N -1.464 121.303 122.820 -0.090 0.000 1.978 86 A HA -0.286 4.033 4.320 -0.001 0.000 0.220 86 A C 2.192 179.717 177.584 -0.098 0.000 1.170 86 A CA 2.536 54.529 52.037 -0.074 0.000 0.636 86 A CB -0.523 18.440 19.000 -0.061 0.000 0.810 86 A HN 0.544 nan 8.150 nan 0.000 0.448 87 M N -1.021 118.472 119.600 -0.178 0.000 2.099 87 M HA -0.093 4.387 4.480 -0.001 0.000 0.262 87 M C 1.996 178.039 176.300 -0.428 0.000 1.067 87 M CA 1.482 56.628 55.300 -0.258 0.000 1.124 87 M CB -0.105 32.292 32.600 -0.339 0.000 1.353 87 M HN 0.214 nan 8.290 nan 0.000 0.410 88 V N 0.751 120.353 119.914 -0.520 0.000 2.427 88 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 88 V C 1.960 178.014 176.094 -0.068 0.000 1.051 88 V CA 1.523 63.546 62.300 -0.461 0.000 1.048 88 V CB -0.962 30.715 31.823 -0.243 0.000 0.666 88 V HN 0.492 nan 8.190 nan 0.000 0.456 89 N N 0.555 119.233 118.700 -0.037 0.000 2.142 89 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 89 N C 1.879 177.430 175.510 0.068 0.000 1.023 89 N CA 1.514 54.588 53.050 0.040 0.000 0.852 89 N CB -0.223 38.276 38.487 0.021 0.000 0.998 89 N HN 0.461 nan 8.380 nan 0.000 0.424 90 K N 0.762 121.190 120.400 0.047 0.000 2.009 90 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 90 K C 2.100 178.801 176.600 0.167 0.000 1.049 90 K CA 1.203 57.541 56.287 0.084 0.000 0.929 90 K CB -0.693 31.852 32.500 0.075 0.000 0.714 90 K HN 0.139 nan 8.250 nan 0.000 0.440 91 Y N 0.279 120.638 120.300 0.098 0.000 2.274 91 Y HA -0.094 4.455 4.550 -0.001 0.000 0.290 91 Y C 1.899 178.004 175.900 0.341 0.000 1.145 91 Y CA 1.495 59.740 58.100 0.242 0.000 1.203 91 Y CB -0.437 38.236 38.460 0.354 0.000 0.984 91 Y HN 0.212 nan 8.280 nan 0.000 0.533 92 A N 0.079 123.111 122.820 0.353 0.000 1.898 92 A HA -0.059 4.260 4.320 -0.001 0.000 0.214 92 A C 2.216 179.802 177.584 0.004 0.000 1.183 92 A CA 0.984 53.199 52.037 0.295 0.000 0.622 92 A CB -0.313 18.902 19.000 0.358 0.000 0.824 92 A HN 0.273 nan 8.150 nan 0.000 0.444 93 R N 0.623 121.136 120.500 0.022 0.000 2.115 93 R HA -0.122 4.217 4.340 -0.001 0.000 0.230 93 R C 1.980 178.228 176.300 -0.087 0.000 1.111 93 R CA 1.579 57.656 56.100 -0.038 0.000 0.976 93 R CB -0.727 29.570 30.300 -0.006 0.000 0.870 93 R HN 0.931 nan 8.270 nan 0.000 0.445 94 E N -0.086 120.075 120.200 -0.065 0.000 2.208 94 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 94 E C 0.899 177.398 176.600 -0.168 0.000 0.988 94 E CA 0.831 57.179 56.400 -0.086 0.000 0.828 94 E CB -0.249 29.435 29.700 -0.027 0.000 0.763 94 E HN 0.302 nan 8.360 nan 0.000 0.478 95 N N 1.157 119.702 118.700 -0.258 0.000 2.314 95 N HA -0.006 4.733 4.740 -0.001 0.000 0.200 95 N C -0.699 174.394 175.510 -0.695 0.000 1.135 95 N CA 0.227 53.042 53.050 -0.392 0.000 0.835 95 N CB 0.275 38.552 38.487 -0.350 0.000 0.989 95 N HN 0.221 nan 8.380 nan 0.000 0.478 96 E N 0.522 120.432 120.200 -0.483 0.000 2.513 96 E HA -0.188 4.161 4.350 -0.001 0.000 0.257 96 E C -0.785 175.471 176.600 -0.574 0.000 1.098 96 E CA 0.630 56.765 56.400 -0.443 0.000 0.752 96 E CB -1.286 28.197 29.700 -0.362 0.000 1.324 96 E HN 0.482 nan 8.360 nan 0.000 0.403 97 H N -0.857 118.050 119.070 -0.272 0.000 2.573 97 H HA 0.223 4.779 4.556 -0.001 0.000 0.351 97 H C -1.658 173.596 175.328 -0.124 0.000 1.163 97 H CA -2.272 53.621 56.048 -0.257 0.000 1.205 97 H CB 1.345 30.791 29.762 -0.527 0.000 1.605 97 H HN -0.075 nan 8.280 nan 0.000 0.525 98 P HA 0.018 nan 4.420 nan 0.000 0.257 98 P C 0.404 177.766 177.300 0.103 0.000 1.281 98 P CA -0.289 62.854 63.100 0.072 0.000 0.826 98 P CB 0.295 32.040 31.700 0.075 0.000 1.237 99 L N 1.377 122.683 121.223 0.139 0.000 2.667 99 L HA -0.044 4.295 4.340 -0.001 0.000 0.278 99 L C 0.064 177.019 176.870 0.141 0.000 1.217 99 L CA 0.670 55.611 54.840 0.168 0.000 0.935 99 L CB -0.357 41.871 42.059 0.282 0.000 1.193 99 L HN -0.047 nan 8.230 nan 0.000 0.493 100 L N 6.691 127.980 121.223 0.111 0.000 2.296 100 L HA 0.348 4.687 4.340 -0.001 0.000 0.286 100 L C -0.836 176.088 176.870 0.091 0.000 1.023 100 L CA -0.254 54.639 54.840 0.088 0.000 0.812 100 L CB 1.179 43.279 42.059 0.069 0.000 1.223 100 L HN 0.834 nan 8.230 nan 0.000 0.421 101 C N 4.371 123.724 119.300 0.088 0.000 2.408 101 C HA 0.781 5.241 4.460 -0.001 0.000 0.321 101 C C 0.264 175.304 174.990 0.082 0.000 1.245 101 C CA -0.082 58.993 59.018 0.096 0.000 1.523 101 C CB 1.464 29.267 27.740 0.106 0.000 2.178 101 C HN 0.988 nan 8.230 nan 0.000 0.488 102 T N 4.649 119.259 114.554 0.093 0.000 2.887 102 T HA 0.656 5.006 4.350 -0.001 0.000 0.292 102 T C -1.318 173.452 174.700 0.116 0.000 1.087 102 T CA -0.438 61.714 62.100 0.087 0.000 1.009 102 T CB 1.169 70.083 68.868 0.076 0.000 1.203 102 T HN 0.696 nan 8.240 nan 0.000 0.518 103 L N 1.978 123.271 121.223 0.117 0.000 2.331 103 L HA 0.707 5.046 4.340 -0.001 0.000 0.275 103 L C -0.152 176.840 176.870 0.203 0.000 1.022 103 L CA -0.607 54.340 54.840 0.178 0.000 0.812 103 L CB 1.732 43.870 42.059 0.132 0.000 1.257 103 L HN 0.668 nan 8.230 nan 0.000 0.435 104 E N 2.114 122.477 120.200 0.272 0.000 2.321 104 E HA 0.120 4.469 4.350 -0.001 0.000 0.281 104 E C -1.307 175.308 176.600 0.025 0.000 0.910 104 E CA -0.789 55.712 56.400 0.167 0.000 0.770 104 E CB 2.060 31.807 29.700 0.078 0.000 1.225 104 E HN 0.367 nan 8.360 nan 0.000 0.417 105 K N 3.358 123.654 120.400 -0.173 0.000 2.054 105 K HA 0.167 4.486 4.320 -0.001 0.000 0.242 105 K C 0.929 177.317 176.600 -0.353 0.000 1.157 105 K CA 0.654 56.560 56.287 -0.635 0.000 1.079 105 K CB -0.184 32.087 32.500 -0.380 0.000 1.331 105 K HN 0.607 nan 8.250 nan 0.000 0.317 106 A N 3.615 126.252 122.820 -0.305 0.000 2.001 106 A HA -0.242 4.077 4.320 -0.001 0.000 0.224 106 A C 1.897 179.388 177.584 -0.156 0.000 1.203 106 A CA 2.147 54.084 52.037 -0.167 0.000 0.667 106 A CB -1.163 17.760 19.000 -0.127 0.000 0.823 106 A HN 1.145 nan 8.150 nan 0.000 0.473 107 G N -2.557 106.111 108.800 -0.221 0.000 2.228 107 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.270 107 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.270 107 G C 0.584 175.429 174.900 -0.092 0.000 0.976 107 G CA 1.482 46.494 45.100 -0.146 0.000 0.636 107 G HN 1.896 nan 8.290 nan 0.000 0.542 108 A N 0.000 122.768 122.820 -0.086 0.000 2.254 108 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 108 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 108 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486