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_G DATA FIRST_RESID 24 DATA SEQUENCE PPSMYKVILV NDDYTPMEFV IDVLQKFFSY DVERATQLML AVHYQGKAIC DATA SEQUENCE GVFTAEVAET KVAMVNKYAR ENEHPLLCTL EKA 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.322 177.300 0.036 0.000 1.155 24 P CA 0.000 63.113 63.100 0.022 0.000 0.800 24 P CB 0.000 31.708 31.700 0.013 0.000 0.726 25 P HA 0.335 nan 4.420 nan 0.000 0.260 25 P C -0.844 176.489 177.300 0.056 0.000 1.172 25 P CA 0.399 63.530 63.100 0.052 0.000 0.760 25 P CB 0.182 31.908 31.700 0.044 0.000 0.773 26 S N 3.773 119.530 115.700 0.096 0.000 2.474 26 S HA 0.429 4.898 4.470 -0.002 0.000 0.321 26 S C -0.068 174.616 174.600 0.141 0.000 1.080 26 S CA -0.742 57.516 58.200 0.098 0.000 1.106 26 S CB 0.632 63.958 63.200 0.211 0.000 0.984 26 S HN 0.287 nan 8.310 nan 0.000 0.464 27 M N 3.137 122.743 119.600 0.011 0.000 2.235 27 M HA 0.393 4.872 4.480 -0.002 0.000 0.351 27 M C -1.030 175.227 176.300 -0.072 0.000 1.178 27 M CA -0.310 55.011 55.300 0.036 0.000 1.143 27 M CB -0.186 32.405 32.600 -0.014 0.000 1.530 27 M HN 0.599 nan 8.290 nan 0.000 0.461 28 Y N 1.007 121.355 120.300 0.079 0.000 2.346 28 Y HA 0.314 4.865 4.550 0.001 0.000 0.332 28 Y C -0.098 175.872 175.900 0.117 0.000 0.985 28 Y CA -0.877 57.279 58.100 0.094 0.000 1.112 28 Y CB 1.529 40.053 38.460 0.107 0.000 1.170 28 Y HN 0.521 nan 8.280 nan 0.000 0.447 29 K N 2.519 123.024 120.400 0.175 0.000 2.447 29 K HA 0.277 4.596 4.320 -0.002 0.000 0.281 29 K C -0.774 175.973 176.600 0.244 0.000 1.031 29 K CA -0.132 56.249 56.287 0.157 0.000 1.019 29 K CB 0.513 33.069 32.500 0.092 0.000 0.918 29 K HN 0.291 nan 8.250 nan 0.000 0.476 30 V N 6.077 126.168 119.914 0.295 0.000 2.333 30 V HA 0.280 4.399 4.120 -0.002 0.000 0.274 30 V C -0.036 176.193 176.094 0.225 0.000 1.028 30 V CA -0.531 61.967 62.300 0.330 0.000 0.851 30 V CB 0.241 32.392 31.823 0.546 0.000 1.000 30 V HN 0.585 nan 8.190 nan 0.000 0.456 31 I N 5.505 126.171 120.570 0.160 0.000 2.493 31 I HA 0.450 4.619 4.170 -0.002 0.000 0.298 31 I C -0.732 175.435 176.117 0.084 0.000 0.998 31 I CA -0.805 60.552 61.300 0.095 0.000 1.137 31 I CB 2.040 40.087 38.000 0.078 0.000 1.310 31 I HN 0.340 nan 8.210 nan 0.000 0.445 32 L N 6.870 128.121 121.223 0.046 0.000 2.305 32 L HA 0.514 4.853 4.340 -0.002 0.000 0.284 32 L C -0.531 176.364 176.870 0.042 0.000 1.013 32 L CA -0.404 54.464 54.840 0.048 0.000 0.819 32 L CB 1.680 43.746 42.059 0.012 0.000 1.227 32 L HN 0.247 nan 8.230 nan 0.000 0.417 33 V N 3.395 123.342 119.914 0.055 0.000 2.483 33 V HA 0.445 4.564 4.120 -0.002 0.000 0.295 33 V C 0.196 176.316 176.094 0.044 0.000 1.035 33 V CA -1.083 61.244 62.300 0.044 0.000 0.896 33 V CB 1.587 33.437 31.823 0.045 0.000 0.986 33 V HN 0.744 nan 8.190 nan 0.000 0.447 34 N N 3.106 121.820 118.700 0.023 0.000 2.492 34 N HA 0.296 5.035 4.740 -0.002 0.000 0.260 34 N C -0.761 174.759 175.510 0.016 0.000 1.215 34 N CA 0.167 53.222 53.050 0.009 0.000 0.923 34 N CB 0.591 39.055 38.487 -0.037 0.000 1.092 34 N HN 1.031 nan 8.380 nan 0.000 0.448 35 D N -0.679 119.732 120.400 0.019 0.000 2.655 35 D HA 0.262 4.901 4.640 -0.002 0.000 0.229 35 D C -0.810 175.453 176.300 -0.062 0.000 1.229 35 D CA -0.689 53.325 54.000 0.023 0.000 0.807 35 D CB 0.678 41.548 40.800 0.116 0.000 1.514 35 D HN 0.198 nan 8.370 nan 0.000 0.444 36 D N 0.048 120.302 120.400 -0.243 0.000 2.378 36 D HA -0.007 4.632 4.640 -0.002 0.000 0.227 36 D C 0.150 176.060 176.300 -0.649 0.000 1.012 36 D CA 0.851 54.543 54.000 -0.513 0.000 0.905 36 D CB -0.031 40.321 40.800 -0.747 0.000 0.895 36 D HN 0.435 nan 8.370 nan 0.000 0.532 37 Y N -0.305 120.006 120.300 0.018 0.000 2.638 37 Y HA 0.133 4.682 4.550 -0.002 0.000 0.275 37 Y C 1.102 176.999 175.900 -0.004 0.000 1.122 37 Y CA -0.086 58.023 58.100 0.016 0.000 1.266 37 Y CB -0.215 38.259 38.460 0.024 0.000 1.317 37 Y HN -0.279 nan 8.280 nan 0.000 0.501 38 T N 4.840 119.454 114.554 0.100 0.000 2.817 38 T HA 0.143 4.492 4.350 -0.002 0.000 0.295 38 T C -2.345 172.311 174.700 -0.074 0.000 0.958 38 T CA -0.941 61.127 62.100 -0.053 0.000 1.157 38 T CB 0.500 69.388 68.868 0.034 0.000 0.898 38 T HN -0.108 nan 8.240 nan 0.000 0.536 39 P HA 0.152 nan 4.420 nan 0.000 0.269 39 P C 0.804 178.105 177.300 0.001 0.000 1.217 39 P CA -0.134 62.925 63.100 -0.069 0.000 0.783 39 P CB 0.507 32.163 31.700 -0.074 0.000 0.898 40 M N 0.483 120.073 119.600 -0.017 0.000 2.236 40 M HA -0.111 4.368 4.480 -0.002 0.000 0.266 40 M C 1.708 178.023 176.300 0.026 0.000 1.070 40 M CA 1.455 56.744 55.300 -0.019 0.000 1.137 40 M CB -0.414 32.136 32.600 -0.083 0.000 1.378 40 M HN 0.337 nan 8.290 nan 0.000 0.426 41 E N 0.222 120.448 120.200 0.043 0.000 2.130 41 E HA -0.224 4.125 4.350 -0.002 0.000 0.196 41 E C 1.825 178.493 176.600 0.114 0.000 0.998 41 E CA 1.446 57.888 56.400 0.070 0.000 0.806 41 E CB -0.602 29.147 29.700 0.082 0.000 0.738 41 E HN 0.471 nan 8.360 nan 0.000 0.459 42 F N 1.434 121.378 119.950 -0.011 0.000 2.102 42 F HA -0.188 4.337 4.527 -0.004 0.000 0.298 42 F C 2.319 178.176 175.800 0.094 0.000 1.105 42 F CA 0.976 58.993 58.000 0.028 0.000 1.239 42 F CB -0.311 38.608 39.000 -0.136 0.000 0.991 42 F HN -0.209 nan 8.300 nan 0.000 0.474 43 V N 0.860 120.803 119.914 0.048 0.000 2.392 43 V HA -0.332 3.787 4.120 -0.002 0.000 0.249 43 V C 2.446 178.520 176.094 -0.033 0.000 1.059 43 V CA 2.122 64.418 62.300 -0.006 0.000 1.051 43 V CB -0.701 31.151 31.823 0.048 0.000 0.658 43 V HN 0.382 nan 8.190 nan 0.000 0.455 44 I N 0.166 120.728 120.570 -0.013 0.000 2.179 44 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 44 I C 2.452 178.567 176.117 -0.003 0.000 1.088 44 I CA 1.932 63.232 61.300 0.000 0.000 1.357 44 I CB -0.471 37.535 38.000 0.011 0.000 1.051 44 I HN 0.372 nan 8.210 nan 0.000 0.409 45 D N 0.918 121.295 120.400 -0.038 0.000 2.103 45 D HA -0.178 4.461 4.640 -0.002 0.000 0.190 45 D C 2.240 178.499 176.300 -0.069 0.000 0.997 45 D CA 1.609 55.581 54.000 -0.046 0.000 0.833 45 D CB -0.243 40.544 40.800 -0.022 0.000 0.961 45 D HN 0.081 nan 8.370 nan 0.000 0.447 46 V N 0.507 120.349 119.914 -0.121 0.000 2.278 46 V HA -0.266 3.852 4.120 -0.002 0.000 0.251 46 V C 2.792 179.084 176.094 0.329 0.000 1.062 46 V CA 1.671 64.037 62.300 0.112 0.000 1.038 46 V CB -0.492 31.352 31.823 0.035 0.000 0.646 46 V HN 0.295 nan 8.190 nan 0.000 0.447 47 L N -0.852 120.508 121.223 0.228 0.000 2.217 47 L HA -0.160 4.179 4.340 -0.002 0.000 0.211 47 L C 2.613 179.701 176.870 0.362 0.000 1.107 47 L CA 1.285 56.332 54.840 0.345 0.000 0.783 47 L CB -0.423 41.719 42.059 0.139 0.000 0.919 47 L HN 0.407 nan 8.230 nan 0.000 0.442 48 Q N -0.461 119.440 119.800 0.168 0.000 2.163 48 Q HA -0.172 4.167 4.340 -0.002 0.000 0.198 48 Q C 2.032 178.010 176.000 -0.036 0.000 0.954 48 Q CA 0.887 56.739 55.803 0.081 0.000 0.851 48 Q CB 0.086 28.839 28.738 0.026 0.000 0.928 48 Q HN 0.387 nan 8.270 nan 0.000 0.459 49 K N -0.077 120.227 120.400 -0.160 0.000 2.116 49 K HA -0.028 4.291 4.320 -0.002 0.000 0.203 49 K C 0.889 177.093 176.600 -0.659 0.000 1.052 49 K CA 0.896 56.865 56.287 -0.530 0.000 0.952 49 K CB 0.302 32.231 32.500 -0.951 0.000 0.729 49 K HN 0.059 nan 8.250 nan 0.000 0.446 50 F N -1.813 118.043 119.950 -0.156 0.000 2.728 50 F HA 0.229 4.754 4.527 -0.004 0.000 0.314 50 F C 0.524 175.935 175.800 -0.648 0.000 1.094 50 F CA -0.270 57.491 58.000 -0.398 0.000 1.217 50 F CB 0.765 39.477 39.000 -0.480 0.000 1.056 50 F HN -0.095 nan 8.300 nan 0.000 0.577 51 F N -1.563 118.420 119.950 0.054 0.000 2.871 51 F HA 0.208 4.735 4.527 0.000 0.000 0.344 51 F C 1.295 176.954 175.800 -0.236 0.000 1.078 51 F CA -0.226 57.752 58.000 -0.037 0.000 1.149 51 F CB -0.001 39.055 39.000 0.094 0.000 1.087 51 F HN -0.232 nan 8.300 nan 0.000 0.557 52 S N -0.070 115.633 115.700 0.006 0.000 3.445 52 S HA -0.262 4.207 4.470 -0.002 0.000 0.319 52 S C -0.100 174.477 174.600 -0.039 0.000 1.209 52 S CA 0.303 58.475 58.200 -0.047 0.000 0.934 52 S CB -2.308 60.844 63.200 -0.081 0.000 0.999 52 S HN 0.346 nan 8.310 nan 0.000 0.582 53 Y N 2.891 123.264 120.300 0.121 0.000 2.457 53 Y HA 0.292 4.840 4.550 -0.002 0.000 0.341 53 Y C 1.086 177.011 175.900 0.041 0.000 1.240 53 Y CA -0.430 57.716 58.100 0.077 0.000 1.437 53 Y CB 0.415 38.915 38.460 0.067 0.000 1.328 53 Y HN 0.366 nan 8.280 nan 0.000 0.588 54 D N -0.257 120.271 120.400 0.214 0.000 2.383 54 D HA 0.053 4.692 4.640 -0.002 0.000 0.248 54 D C 0.984 177.341 176.300 0.095 0.000 1.170 54 D CA -0.396 53.673 54.000 0.115 0.000 0.977 54 D CB 0.812 41.661 40.800 0.080 0.000 1.120 54 D HN 0.294 nan 8.370 nan 0.000 0.481 55 V N 0.850 120.798 119.914 0.057 0.000 2.324 55 V HA -0.297 3.822 4.120 -0.002 0.000 0.250 55 V C 2.267 178.375 176.094 0.022 0.000 1.060 55 V CA 2.121 64.443 62.300 0.037 0.000 1.042 55 V CB -1.146 30.693 31.823 0.025 0.000 0.650 55 V HN 0.588 nan 8.190 nan 0.000 0.450 56 E N 0.484 120.698 120.200 0.022 0.000 2.012 56 E HA -0.212 4.137 4.350 -0.002 0.000 0.197 56 E C 2.501 179.092 176.600 -0.015 0.000 1.007 56 E CA 1.349 57.752 56.400 0.006 0.000 0.816 56 E CB -0.344 29.362 29.700 0.011 0.000 0.762 56 E HN 0.469 nan 8.360 nan 0.000 0.451 57 R N 0.599 121.090 120.500 -0.015 0.000 2.103 57 R HA -0.121 4.218 4.340 -0.002 0.000 0.242 57 R C 2.354 178.544 176.300 -0.183 0.000 1.142 57 R CA 1.217 57.257 56.100 -0.099 0.000 0.960 57 R CB -0.898 29.350 30.300 -0.087 0.000 0.858 57 R HN 0.214 nan 8.270 nan 0.000 0.439 58 A N 0.654 123.412 122.820 -0.103 0.000 1.948 58 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 58 A C 2.242 179.776 177.584 -0.083 0.000 1.177 58 A CA 2.228 54.208 52.037 -0.094 0.000 0.636 58 A CB -0.774 18.234 19.000 0.012 0.000 0.815 58 A HN 0.363 nan 8.150 nan 0.000 0.449 59 T N -0.622 113.901 114.554 -0.051 0.000 2.857 59 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 59 T C 2.039 176.718 174.700 -0.036 0.000 1.048 59 T CA 1.553 63.633 62.100 -0.033 0.000 1.139 59 T CB -0.237 68.622 68.868 -0.015 0.000 0.874 59 T HN 0.496 nan 8.240 nan 0.000 0.455 60 Q N 0.825 120.589 119.800 -0.059 0.000 1.998 60 Q HA -0.075 4.263 4.340 -0.002 0.000 0.209 60 Q C 2.224 178.185 176.000 -0.065 0.000 1.002 60 Q CA 1.352 57.118 55.803 -0.060 0.000 0.858 60 Q CB -0.812 27.872 28.738 -0.090 0.000 0.932 60 Q HN 0.261 nan 8.270 nan 0.000 0.416 61 L N -0.152 120.991 121.223 -0.134 0.000 2.083 61 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 61 L C 2.126 178.955 176.870 -0.068 0.000 1.083 61 L CA 1.683 56.437 54.840 -0.143 0.000 0.752 61 L CB -0.973 40.923 42.059 -0.272 0.000 0.899 61 L HN 0.440 nan 8.230 nan 0.000 0.433 62 M N -1.252 118.315 119.600 -0.054 0.000 2.080 62 M HA -0.200 4.279 4.480 -0.002 0.000 0.260 62 M C 2.096 178.423 176.300 0.045 0.000 1.068 62 M CA 1.846 57.138 55.300 -0.012 0.000 1.109 62 M CB -0.475 32.113 32.600 -0.020 0.000 1.342 62 M HN 0.150 nan 8.290 nan 0.000 0.405 63 L N 0.681 121.953 121.223 0.083 0.000 2.127 63 L HA -0.125 4.214 4.340 -0.002 0.000 0.211 63 L C 2.855 179.899 176.870 0.289 0.000 1.089 63 L CA 1.980 56.963 54.840 0.239 0.000 0.757 63 L CB -2.281 39.911 42.059 0.222 0.000 0.899 63 L HN 0.376 nan 8.230 nan 0.000 0.434 64 A N -0.709 122.190 122.820 0.131 0.000 1.877 64 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 64 A C 2.424 180.054 177.584 0.077 0.000 1.186 64 A CA 1.771 53.864 52.037 0.093 0.000 0.620 64 A CB -0.783 18.227 19.000 0.017 0.000 0.822 64 A HN 0.213 nan 8.150 nan 0.000 0.443 65 V N -0.134 119.809 119.914 0.047 0.000 2.343 65 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 65 V C 2.503 178.612 176.094 0.025 0.000 1.051 65 V CA 2.193 64.511 62.300 0.029 0.000 1.036 65 V CB -1.088 30.749 31.823 0.023 0.000 0.654 65 V HN 0.784 nan 8.190 nan 0.000 0.451 66 H N -1.437 117.581 119.070 -0.086 0.000 2.389 66 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 66 H C 2.127 177.254 175.328 -0.334 0.000 1.081 66 H CA 2.170 58.066 56.048 -0.254 0.000 1.345 66 H CB 0.210 29.734 29.762 -0.397 0.000 1.393 66 H HN 0.518 nan 8.280 nan 0.000 0.520 67 Y N -0.146 120.131 120.300 -0.039 0.000 2.522 67 Y HA 0.105 4.654 4.550 -0.002 0.000 0.277 67 Y C 2.636 178.494 175.900 -0.071 0.000 1.104 67 Y CA 0.113 58.162 58.100 -0.085 0.000 1.260 67 Y CB 0.304 38.761 38.460 -0.006 0.000 1.151 67 Y HN 0.113 nan 8.280 nan 0.000 0.539 68 Q N -0.816 119.043 119.800 0.100 0.000 2.398 68 Q HA 0.153 4.492 4.340 -0.002 0.000 0.204 68 Q C 1.366 177.369 176.000 0.004 0.000 0.932 68 Q CA 0.782 56.611 55.803 0.044 0.000 0.916 68 Q CB 0.472 29.234 28.738 0.040 0.000 1.024 68 Q HN 0.655 nan 8.270 nan 0.000 0.504 69 G N 2.027 110.816 108.800 -0.019 0.000 2.176 69 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.232 69 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.232 69 G C 0.003 174.898 174.900 -0.009 0.000 0.986 69 G CA 0.497 45.577 45.100 -0.032 0.000 0.643 69 G HN 0.341 nan 8.290 nan 0.000 0.522 70 K N -1.793 118.608 120.400 0.002 0.000 2.703 70 K HA 0.732 5.051 4.320 -0.002 0.000 0.285 70 K C -1.157 175.445 176.600 0.003 0.000 1.014 70 K CA -0.452 55.840 56.287 0.008 0.000 0.858 70 K CB 0.945 33.453 32.500 0.014 0.000 1.467 70 K HN 1.622 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 0.587 4.906 4.320 -0.002 0.000 0.296 71 A C -0.981 176.586 177.584 -0.028 0.000 1.039 71 A CA -0.943 51.079 52.037 -0.025 0.000 0.698 71 A CB 0.793 19.763 19.000 -0.050 0.000 1.261 71 A HN 0.654 nan 8.150 nan 0.000 0.405 72 I N 2.748 123.307 120.570 -0.019 0.000 2.483 72 I HA 0.020 4.189 4.170 -0.002 0.000 0.291 72 I C 1.096 177.196 176.117 -0.028 0.000 1.112 72 I CA -0.324 60.977 61.300 0.002 0.000 1.350 72 I CB 0.402 38.410 38.000 0.013 0.000 1.419 72 I HN 0.764 nan 8.210 nan 0.000 0.523 73 C N 4.475 123.745 119.300 -0.050 0.000 2.462 73 C HA 0.124 4.583 4.460 -0.002 0.000 0.278 73 C C 1.329 176.392 174.990 0.122 0.000 1.253 73 C CA 0.737 59.651 59.018 -0.173 0.000 1.713 73 C CB -1.002 26.318 27.740 -0.700 0.000 2.049 73 C HN 0.935 nan 8.230 nan 0.000 0.477 74 G N -1.449 107.507 108.800 0.261 0.000 2.677 74 G HA2 0.551 4.510 3.960 -0.002 0.000 0.291 74 G HA3 0.551 4.510 3.960 -0.002 0.000 0.291 74 G C -1.913 172.916 174.900 -0.118 0.000 1.435 74 G CA -0.128 45.032 45.100 0.100 0.000 0.826 74 G HN -0.003 nan 8.290 nan 0.000 0.491 75 V N 0.750 120.354 119.914 -0.516 0.000 2.409 75 V HA 0.735 4.853 4.120 -0.002 0.000 0.291 75 V C -0.877 174.849 176.094 -0.613 0.000 1.020 75 V CA -0.401 61.703 62.300 -0.327 0.000 0.848 75 V CB 0.616 32.348 31.823 -0.151 0.000 0.990 75 V HN 0.585 nan 8.190 nan 0.000 0.430 76 F N 0.959 120.985 119.950 0.126 0.000 2.664 76 F HA 0.654 5.182 4.527 0.001 0.000 0.329 76 F C 0.736 176.612 175.800 0.126 0.000 1.090 76 F CA -0.908 57.155 58.000 0.104 0.000 0.978 76 F CB 1.855 40.908 39.000 0.089 0.000 1.378 76 F HN 0.487 nan 8.300 nan 0.000 0.495 77 T N -0.943 113.797 114.554 0.311 0.000 2.904 77 T HA 0.490 4.839 4.350 -0.002 0.000 0.290 77 T C 1.075 175.905 174.700 0.216 0.000 1.018 77 T CA -0.172 62.067 62.100 0.231 0.000 1.075 77 T CB 1.387 70.345 68.868 0.150 0.000 0.986 77 T HN 0.826 nan 8.240 nan 0.000 0.523 78 A N 1.588 124.537 122.820 0.215 0.000 1.887 78 A HA -0.306 4.013 4.320 -0.002 0.000 0.225 78 A C 2.211 179.754 177.584 -0.068 0.000 1.464 78 A CA 2.608 54.644 52.037 -0.002 0.000 0.717 78 A CB -1.595 17.409 19.000 0.007 0.000 0.848 78 A HN 1.022 nan 8.150 nan 0.000 0.477 79 E N -1.120 119.066 120.200 -0.024 0.000 2.085 79 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 79 E C 2.040 178.606 176.600 -0.058 0.000 0.994 79 E CA 1.411 57.785 56.400 -0.044 0.000 0.801 79 E CB -0.245 29.441 29.700 -0.023 0.000 0.743 79 E HN 0.430 nan 8.360 nan 0.000 0.453 80 V N 0.983 120.878 119.914 -0.031 0.000 2.343 80 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 80 V C 2.270 178.263 176.094 -0.168 0.000 1.051 80 V CA 1.796 64.039 62.300 -0.095 0.000 1.036 80 V CB -0.735 31.063 31.823 -0.041 0.000 0.654 80 V HN 0.342 nan 8.190 nan 0.000 0.451 81 A N -0.484 122.306 122.820 -0.051 0.000 1.898 81 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 81 A C 2.203 179.734 177.584 -0.089 0.000 1.181 81 A CA 1.795 53.820 52.037 -0.019 0.000 0.620 81 A CB -0.451 18.630 19.000 0.136 0.000 0.819 81 A HN 0.601 nan 8.150 nan 0.000 0.442 82 E N -0.778 119.351 120.200 -0.118 0.000 2.038 82 E HA -0.159 4.189 4.350 -0.002 0.000 0.195 82 E C 2.128 178.659 176.600 -0.115 0.000 1.000 82 E CA 1.768 58.097 56.400 -0.118 0.000 0.803 82 E CB -0.377 29.250 29.700 -0.121 0.000 0.750 82 E HN 0.589 nan 8.360 nan 0.000 0.448 83 T N 1.511 115.990 114.554 -0.126 0.000 2.699 83 T HA -0.174 4.174 4.350 -0.002 0.000 0.268 83 T C 1.706 176.298 174.700 -0.180 0.000 1.036 83 T CA 1.173 63.192 62.100 -0.134 0.000 1.147 83 T CB -0.049 68.740 68.868 -0.132 0.000 0.862 83 T HN 0.035 nan 8.240 nan 0.000 0.446 84 K N 0.675 120.930 120.400 -0.241 0.000 1.984 84 K HA 0.014 4.332 4.320 -0.002 0.000 0.209 84 K C 2.456 178.914 176.600 -0.236 0.000 1.046 84 K CA 0.758 56.854 56.287 -0.318 0.000 0.934 84 K CB -1.069 31.180 32.500 -0.420 0.000 0.717 84 K HN 0.237 nan 8.250 nan 0.000 0.438 85 V N 1.990 121.830 119.914 -0.123 0.000 2.231 85 V HA -0.317 3.802 4.120 -0.002 0.000 0.250 85 V C 2.547 178.585 176.094 -0.092 0.000 1.058 85 V CA 2.367 64.630 62.300 -0.061 0.000 1.022 85 V CB -0.979 30.831 31.823 -0.022 0.000 0.640 85 V HN 0.381 nan 8.190 nan 0.000 0.445 86 A N -1.385 121.379 122.820 -0.093 0.000 1.978 86 A HA -0.284 4.035 4.320 -0.002 0.000 0.220 86 A C 2.199 179.721 177.584 -0.103 0.000 1.170 86 A CA 2.524 54.515 52.037 -0.076 0.000 0.636 86 A CB -0.515 18.447 19.000 -0.063 0.000 0.810 86 A HN 0.538 nan 8.150 nan 0.000 0.448 87 M N -1.007 118.482 119.600 -0.185 0.000 2.123 87 M HA -0.087 4.392 4.480 -0.002 0.000 0.263 87 M C 2.007 178.030 176.300 -0.462 0.000 1.069 87 M CA 1.451 56.591 55.300 -0.267 0.000 1.133 87 M CB -0.116 32.282 32.600 -0.336 0.000 1.356 87 M HN 0.207 nan 8.290 nan 0.000 0.415 88 V N 0.953 120.525 119.914 -0.569 0.000 2.407 88 V HA -0.270 3.848 4.120 -0.002 0.000 0.248 88 V C 1.925 177.970 176.094 -0.082 0.000 1.055 88 V CA 1.655 63.662 62.300 -0.489 0.000 1.049 88 V CB -0.974 30.695 31.823 -0.258 0.000 0.662 88 V HN 0.508 nan 8.190 nan 0.000 0.455 89 N N 0.353 119.026 118.700 -0.045 0.000 2.270 89 N HA -0.152 4.587 4.740 -0.002 0.000 0.181 89 N C 1.870 177.415 175.510 0.059 0.000 1.016 89 N CA 1.243 54.314 53.050 0.035 0.000 0.870 89 N CB -0.139 38.358 38.487 0.017 0.000 0.979 89 N HN 0.468 nan 8.380 nan 0.000 0.431 90 K N 0.706 121.130 120.400 0.041 0.000 2.025 90 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 90 K C 2.045 178.737 176.600 0.154 0.000 1.049 90 K CA 0.981 57.314 56.287 0.077 0.000 0.933 90 K CB -0.586 31.954 32.500 0.066 0.000 0.714 90 K HN 0.088 nan 8.250 nan 0.000 0.438 91 Y N 0.437 120.788 120.300 0.085 0.000 2.224 91 Y HA -0.072 4.475 4.550 -0.005 0.000 0.289 91 Y C 1.929 178.028 175.900 0.332 0.000 1.146 91 Y CA 1.513 59.751 58.100 0.231 0.000 1.182 91 Y CB -0.484 38.170 38.460 0.322 0.000 0.983 91 Y HN 0.186 nan 8.280 nan 0.000 0.524 92 A N 0.321 123.355 122.820 0.358 0.000 1.872 92 A HA -0.111 4.207 4.320 -0.002 0.000 0.214 92 A C 2.247 179.841 177.584 0.016 0.000 1.187 92 A CA 1.289 53.504 52.037 0.296 0.000 0.614 92 A CB -0.395 18.805 19.000 0.333 0.000 0.826 92 A HN 0.296 nan 8.150 nan 0.000 0.442 93 R N 0.575 121.091 120.500 0.027 0.000 2.096 93 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 93 R C 2.018 178.267 176.300 -0.085 0.000 1.127 93 R CA 1.661 57.740 56.100 -0.035 0.000 0.968 93 R CB -0.864 29.433 30.300 -0.006 0.000 0.861 93 R HN 0.932 nan 8.270 nan 0.000 0.440 94 E N -0.097 120.063 120.200 -0.067 0.000 2.208 94 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 94 E C 0.947 177.443 176.600 -0.173 0.000 0.988 94 E CA 0.870 57.214 56.400 -0.092 0.000 0.828 94 E CB -0.263 29.413 29.700 -0.041 0.000 0.763 94 E HN 0.325 nan 8.360 nan 0.000 0.478 95 N N 1.009 119.554 118.700 -0.258 0.000 2.314 95 N HA -0.002 4.736 4.740 -0.002 0.000 0.200 95 N C -0.679 174.418 175.510 -0.688 0.000 1.135 95 N CA 0.199 53.019 53.050 -0.383 0.000 0.835 95 N CB 0.323 38.609 38.487 -0.336 0.000 0.989 95 N HN 0.210 nan 8.380 nan 0.000 0.478 96 E N 0.478 120.389 120.200 -0.482 0.000 2.553 96 E HA -0.173 4.176 4.350 -0.002 0.000 0.264 96 E C -0.874 175.380 176.600 -0.577 0.000 1.068 96 E CA 0.580 56.710 56.400 -0.450 0.000 0.774 96 E CB -1.285 28.188 29.700 -0.379 0.000 1.349 96 E HN 0.467 nan 8.360 nan 0.000 0.404 97 H N -0.838 118.075 119.070 -0.261 0.000 2.569 97 H HA 0.215 4.770 4.556 -0.002 0.000 0.357 97 H C -1.697 173.563 175.328 -0.113 0.000 1.153 97 H CA -2.206 53.694 56.048 -0.247 0.000 1.193 97 H CB 1.464 30.918 29.762 -0.513 0.000 1.602 97 H HN -0.081 nan 8.280 nan 0.000 0.523 98 P HA -0.000 nan 4.420 nan 0.000 0.253 98 P C 0.463 177.829 177.300 0.109 0.000 1.260 98 P CA -0.255 62.891 63.100 0.077 0.000 0.800 98 P CB 0.312 32.060 31.700 0.080 0.000 1.162 99 L N 1.398 122.711 121.223 0.150 0.000 2.667 99 L HA -0.039 4.300 4.340 -0.002 0.000 0.278 99 L C 0.072 177.029 176.870 0.145 0.000 1.217 99 L CA 0.588 55.533 54.840 0.176 0.000 0.935 99 L CB -0.402 41.830 42.059 0.288 0.000 1.193 99 L HN -0.056 nan 8.230 nan 0.000 0.493 100 L N 6.846 128.136 121.223 0.112 0.000 2.272 100 L HA 0.293 4.632 4.340 -0.002 0.000 0.289 100 L C -0.719 176.204 176.870 0.089 0.000 1.032 100 L CA -0.166 54.727 54.840 0.089 0.000 0.810 100 L CB 1.003 43.104 42.059 0.069 0.000 1.205 100 L HN 0.828 nan 8.230 nan 0.000 0.422 101 C N 4.465 123.817 119.300 0.086 0.000 2.351 101 C HA 0.778 5.236 4.460 -0.002 0.000 0.326 101 C C 0.389 175.425 174.990 0.078 0.000 1.272 101 C CA -0.066 59.007 59.018 0.092 0.000 1.650 101 C CB 1.431 29.230 27.740 0.099 0.000 2.257 101 C HN 0.980 nan 8.230 nan 0.000 0.505 102 T N 4.591 119.198 114.554 0.089 0.000 2.865 102 T HA 0.616 4.965 4.350 -0.002 0.000 0.294 102 T C -1.355 173.410 174.700 0.108 0.000 1.119 102 T CA -0.442 61.707 62.100 0.082 0.000 1.007 102 T CB 1.136 70.047 68.868 0.072 0.000 1.225 102 T HN 0.677 nan 8.240 nan 0.000 0.515 103 L N 2.138 123.424 121.223 0.105 0.000 2.325 103 L HA 0.704 5.043 4.340 -0.002 0.000 0.278 103 L C 0.012 176.992 176.870 0.185 0.000 1.023 103 L CA -0.571 54.364 54.840 0.159 0.000 0.811 103 L CB 1.840 43.959 42.059 0.100 0.000 1.249 103 L HN 0.734 nan 8.230 nan 0.000 0.431 104 E N 1.125 121.470 120.200 0.242 0.000 2.423 104 E HA 0.288 4.637 4.350 -0.002 0.000 0.269 104 E C -1.251 175.451 176.600 0.169 0.000 0.948 104 E CA -0.869 55.639 56.400 0.181 0.000 0.802 104 E CB 2.038 31.793 29.700 0.093 0.000 1.339 104 E HN 0.289 nan 8.360 nan 0.000 0.445 105 K N 1.521 121.926 120.400 0.009 0.000 2.291 105 K HA 0.479 4.798 4.320 -0.002 0.000 0.242 105 K C -0.626 175.848 176.600 -0.209 0.000 1.098 105 K CA -0.299 55.829 56.287 -0.265 0.000 1.036 105 K CB 0.287 32.702 32.500 -0.141 0.000 1.655 105 K HN 0.538 nan 8.250 nan 0.000 0.432 106 A N 0.000 122.689 122.820 -0.218 0.000 2.254 106 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 106 A CA 0.000 51.961 52.037 -0.126 0.000 0.836 106 A CB 0.000 18.943 19.000 -0.094 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486