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 2igp_1_A DATA FIRST_RESID 82 DATA SEQUENCE DPRPLNDKAF IQQCIRQLCE FLTENGYAHN VSMKSLQAPS VKDFLKIFTF DATA SEQUENCE LYGFLCPSYE LPDTKFEEEV PRIFKDLGYP FALSKSSMYT VGAPHTWPHI DATA SEQUENCE VAALVWLIDC IKIH 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 82 D HA 0.000 nan 4.640 nan 0.000 0.175 82 D C 0.000 176.269 176.300 -0.052 0.000 2.045 82 D CA 0.000 54.009 54.000 0.015 0.000 0.868 82 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 83 P HA 0.187 nan 4.420 nan 0.000 0.249 83 P C -0.058 177.153 177.300 -0.148 0.000 1.229 83 P CA -0.063 63.004 63.100 -0.055 0.000 0.788 83 P CB 0.446 32.154 31.700 0.014 0.000 1.072 84 R N 2.164 122.526 120.500 -0.230 0.000 2.297 84 R HA 0.312 4.651 4.340 -0.001 0.000 0.308 84 R C -2.018 174.076 176.300 -0.343 0.000 1.029 84 R CA -1.655 54.252 56.100 -0.322 0.000 0.929 84 R CB 0.394 30.502 30.300 -0.321 0.000 1.046 84 R HN 0.036 nan 8.270 nan 0.000 0.461 85 P HA 0.061 nan 4.420 nan 0.000 0.220 85 P C 0.213 177.387 177.300 -0.211 0.000 1.806 85 P CA 0.106 62.980 63.100 -0.375 0.000 0.976 85 P CB 0.133 31.545 31.700 -0.480 0.000 1.952 86 L N 0.062 121.200 121.223 -0.142 0.000 2.456 86 L HA -0.082 4.257 4.340 -0.001 0.000 0.224 86 L C 1.692 178.561 176.870 -0.000 0.000 1.148 86 L CA 0.874 55.680 54.840 -0.057 0.000 0.825 86 L CB -0.749 41.139 42.059 -0.286 0.000 0.937 86 L HN 0.136 nan 8.230 nan 0.000 0.450 87 N N -0.745 117.952 118.700 -0.004 0.000 2.467 87 N HA -0.079 4.660 4.740 -0.001 0.000 0.184 87 N C 0.390 175.926 175.510 0.044 0.000 1.106 87 N CA 0.208 53.279 53.050 0.034 0.000 0.892 87 N CB 0.168 38.669 38.487 0.023 0.000 0.969 87 N HN 0.136 nan 8.380 nan 0.000 0.454 88 D N 0.602 121.033 120.400 0.052 0.000 2.365 88 D HA 0.056 4.696 4.640 -0.001 0.000 0.237 88 D C 0.485 176.853 176.300 0.113 0.000 1.190 88 D CA 0.093 54.136 54.000 0.071 0.000 0.867 88 D CB 0.684 41.518 40.800 0.056 0.000 1.050 88 D HN 0.077 nan 8.370 nan 0.000 0.491 89 K N 2.417 122.861 120.400 0.072 0.000 2.097 89 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 89 K C 1.844 178.478 176.600 0.057 0.000 1.049 89 K CA 1.134 57.455 56.287 0.057 0.000 0.933 89 K CB 0.117 32.641 32.500 0.040 0.000 0.717 89 K HN 0.440 nan 8.250 nan 0.000 0.442 90 A N 1.039 123.901 122.820 0.071 0.000 1.933 90 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 90 A C 1.966 179.601 177.584 0.085 0.000 1.175 90 A CA 1.164 53.241 52.037 0.067 0.000 0.628 90 A CB -0.636 18.405 19.000 0.069 0.000 0.814 90 A HN 0.371 nan 8.150 nan 0.000 0.444 91 F N 0.775 120.712 119.950 -0.021 0.000 2.134 91 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 91 F C 1.848 177.621 175.800 -0.045 0.000 1.097 91 F CA 1.280 59.260 58.000 -0.033 0.000 1.264 91 F CB -0.066 38.906 39.000 -0.046 0.000 1.001 91 F HN 0.136 nan 8.300 nan 0.000 0.479 92 I N 0.421 120.917 120.570 -0.124 0.000 2.286 92 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 92 I C 2.236 178.240 176.117 -0.189 0.000 1.115 92 I CA 1.075 62.240 61.300 -0.225 0.000 1.392 92 I CB -1.548 36.399 38.000 -0.087 0.000 1.065 92 I HN 0.258 nan 8.210 nan 0.000 0.418 93 Q N 0.253 119.999 119.800 -0.090 0.000 2.167 93 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 93 Q C 2.127 178.075 176.000 -0.087 0.000 0.970 93 Q CA 1.179 56.954 55.803 -0.048 0.000 0.855 93 Q CB -0.380 28.356 28.738 -0.003 0.000 0.911 93 Q HN 0.622 nan 8.270 nan 0.000 0.438 94 Q N -0.295 119.416 119.800 -0.148 0.000 2.079 94 Q HA -0.140 4.200 4.340 -0.001 0.000 0.200 94 Q C 2.153 178.025 176.000 -0.213 0.000 0.974 94 Q CA 1.605 57.315 55.803 -0.155 0.000 0.840 94 Q CB 0.041 28.688 28.738 -0.153 0.000 0.898 94 Q HN 0.397 nan 8.270 nan 0.000 0.430 95 C N 0.112 119.190 119.300 -0.369 0.000 2.432 95 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 95 C C 2.493 177.379 174.990 -0.173 0.000 1.249 95 C CA 0.490 59.312 59.018 -0.326 0.000 1.725 95 C CB -0.938 26.522 27.740 -0.467 0.000 2.028 95 C HN 0.571 nan 8.230 nan 0.000 0.477 96 I N 0.695 121.189 120.570 -0.127 0.000 2.226 96 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 96 I C 2.806 178.944 176.117 0.034 0.000 1.100 96 I CA 1.348 62.653 61.300 0.009 0.000 1.374 96 I CB -0.462 37.598 38.000 0.100 0.000 1.057 96 I HN 0.221 nan 8.210 nan 0.000 0.413 97 R N 1.031 121.532 120.500 0.002 0.000 2.096 97 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 97 R C 2.224 178.543 176.300 0.031 0.000 1.127 97 R CA 1.565 57.677 56.100 0.021 0.000 0.968 97 R CB -0.417 29.887 30.300 0.007 0.000 0.861 97 R HN 0.366 nan 8.270 nan 0.000 0.440 98 Q N -0.165 119.639 119.800 0.006 0.000 2.079 98 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 98 Q C 2.005 178.050 176.000 0.076 0.000 0.974 98 Q CA 1.338 57.158 55.803 0.029 0.000 0.840 98 Q CB -0.342 28.387 28.738 -0.014 0.000 0.898 98 Q HN 0.275 nan 8.270 nan 0.000 0.430 99 L N 0.596 121.853 121.223 0.057 0.000 2.017 99 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 99 L C 2.505 179.456 176.870 0.134 0.000 1.073 99 L CA 1.755 56.657 54.840 0.104 0.000 0.745 99 L CB -1.100 41.023 42.059 0.107 0.000 0.894 99 L HN 0.300 nan 8.230 nan 0.000 0.432 100 C N -0.068 119.296 119.300 0.107 0.000 2.413 100 C HA -0.176 4.284 4.460 -0.001 0.000 0.276 100 C C 2.670 177.716 174.990 0.094 0.000 1.248 100 C CA 1.412 60.486 59.018 0.093 0.000 1.742 100 C CB -0.855 26.933 27.740 0.080 0.000 2.017 100 C HN 0.657 nan 8.230 nan 0.000 0.481 101 E N -1.050 119.211 120.200 0.101 0.000 2.072 101 E HA -0.161 4.188 4.350 -0.001 0.000 0.190 101 E C 1.865 178.533 176.600 0.113 0.000 0.982 101 E CA 1.321 57.774 56.400 0.089 0.000 0.803 101 E CB -0.381 29.365 29.700 0.078 0.000 0.755 101 E HN 0.789 nan 8.360 nan 0.000 0.453 102 F N 1.484 121.452 119.950 0.029 0.000 2.146 102 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 102 F C 1.942 177.805 175.800 0.106 0.000 1.096 102 F CA 1.174 59.203 58.000 0.047 0.000 1.275 102 F CB -0.010 39.004 39.000 0.023 0.000 1.008 102 F HN -0.087 nan 8.300 nan 0.000 0.480 103 L N -0.736 120.621 121.223 0.224 0.000 2.046 103 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 103 L C 2.346 179.218 176.870 0.003 0.000 1.077 103 L CA 1.810 56.677 54.840 0.046 0.000 0.747 103 L CB -1.261 40.708 42.059 -0.151 0.000 0.896 103 L HN 0.119 nan 8.230 nan 0.000 0.432 104 T N -0.729 113.841 114.554 0.027 0.000 2.708 104 T HA -0.192 4.158 4.350 -0.001 0.000 0.266 104 T C 1.746 176.441 174.700 -0.009 0.000 1.037 104 T CA 1.392 63.504 62.100 0.021 0.000 1.146 104 T CB -0.171 68.715 68.868 0.030 0.000 0.865 104 T HN 0.378 nan 8.240 nan 0.000 0.435 105 E N 0.903 121.075 120.200 -0.048 0.000 2.204 105 E HA -0.050 4.299 4.350 -0.001 0.000 0.194 105 E C 1.267 177.812 176.600 -0.091 0.000 0.989 105 E CA 0.851 57.204 56.400 -0.079 0.000 0.824 105 E CB -0.092 29.537 29.700 -0.119 0.000 0.756 105 E HN 0.498 nan 8.360 nan 0.000 0.477 106 N N -1.012 117.626 118.700 -0.104 0.000 2.214 106 N HA 0.134 4.874 4.740 -0.001 0.000 0.214 106 N C 0.069 175.753 175.510 0.290 0.000 1.132 106 N CA 0.397 53.469 53.050 0.037 0.000 0.856 106 N CB 1.726 40.119 38.487 -0.157 0.000 1.020 106 N HN 0.135 nan 8.380 nan 0.000 0.509 107 G N 0.796 109.685 108.800 0.149 0.000 2.171 107 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.238 107 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.238 107 G C -0.361 174.579 174.900 0.067 0.000 1.039 107 G CA -0.492 44.673 45.100 0.109 0.000 0.759 107 G HN 0.405 nan 8.290 nan 0.000 0.501 108 Y N 0.537 120.604 120.300 -0.389 0.000 2.811 108 Y HA 0.295 4.845 4.550 -0.000 0.000 0.334 108 Y C 1.546 177.206 175.900 -0.399 0.000 1.247 108 Y CA 0.602 58.215 58.100 -0.811 0.000 1.526 108 Y CB 0.739 38.675 38.460 -0.873 0.000 1.284 108 Y HN 0.462 nan 8.280 nan 0.000 0.586 109 A N 5.221 127.429 122.820 -1.020 0.000 2.119 109 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 109 A C 0.282 177.297 177.584 -0.948 0.000 1.153 109 A CA 0.928 52.426 52.037 -0.898 0.000 0.692 109 A CB -0.570 17.883 19.000 -0.912 0.000 0.799 109 A HN 0.771 nan 8.150 nan 0.000 0.458 110 H N -0.392 118.222 119.070 -0.759 0.000 2.569 110 H HA 0.289 4.845 4.556 -0.001 0.000 0.357 110 H C -0.790 174.471 175.328 -0.111 0.000 1.153 110 H CA -1.294 54.536 56.048 -0.365 0.000 1.193 110 H CB 0.638 30.209 29.762 -0.317 0.000 1.602 110 H HN 0.133 nan 8.280 nan 0.000 0.523 111 N N 1.464 120.217 118.700 0.088 0.000 2.492 111 N HA 0.138 4.878 4.740 -0.001 0.000 0.262 111 N C 0.004 175.598 175.510 0.141 0.000 1.202 111 N CA 0.006 53.108 53.050 0.086 0.000 0.926 111 N CB 1.025 39.543 38.487 0.051 0.000 1.078 111 N HN 0.407 nan 8.380 nan 0.000 0.454 112 V N -1.106 118.891 119.914 0.138 0.000 2.914 112 V HA 0.922 5.042 4.120 -0.001 0.000 0.314 112 V C -0.071 176.074 176.094 0.084 0.000 1.084 112 V CA -0.876 61.502 62.300 0.130 0.000 0.963 112 V CB 1.798 33.712 31.823 0.151 0.000 1.025 112 V HN 0.731 nan 8.190 nan 0.000 0.432 113 S N 3.379 119.122 115.700 0.071 0.000 2.651 113 S HA 0.575 5.045 4.470 -0.001 0.000 0.279 113 S C 0.628 175.265 174.600 0.061 0.000 1.148 113 S CA -0.923 57.312 58.200 0.057 0.000 0.837 113 S CB 1.745 64.970 63.200 0.042 0.000 1.138 113 S HN 0.669 nan 8.310 nan 0.000 0.478 114 M N 1.287 120.920 119.600 0.055 0.000 2.108 114 M HA -0.063 4.416 4.480 -0.001 0.000 0.261 114 M C 2.026 178.359 176.300 0.055 0.000 1.066 114 M CA 1.866 57.203 55.300 0.061 0.000 1.107 114 M CB -1.595 31.035 32.600 0.049 0.000 1.356 114 M HN 0.935 nan 8.290 nan 0.000 0.406 115 K N 0.309 120.732 120.400 0.038 0.000 2.026 115 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 115 K C 2.008 178.615 176.600 0.013 0.000 1.048 115 K CA 1.920 58.221 56.287 0.024 0.000 0.929 115 K CB -0.037 32.473 32.500 0.016 0.000 0.713 115 K HN 0.385 nan 8.250 nan 0.000 0.439 116 S N 0.073 115.784 115.700 0.018 0.000 2.522 116 S HA -0.001 4.469 4.470 -0.001 0.000 0.227 116 S C 1.514 176.105 174.600 -0.016 0.000 0.986 116 S CA 0.320 58.520 58.200 0.001 0.000 0.929 116 S CB -0.074 63.138 63.200 0.020 0.000 0.769 116 S HN 0.324 nan 8.310 nan 0.000 0.529 117 L N 0.789 122.029 121.223 0.029 0.000 2.700 117 L HA 0.282 4.622 4.340 -0.001 0.000 0.234 117 L C 2.124 179.042 176.870 0.080 0.000 1.156 117 L CA -0.171 54.711 54.840 0.068 0.000 0.946 117 L CB -0.011 42.167 42.059 0.199 0.000 1.216 117 L HN 0.217 nan 8.230 nan 0.000 0.493 118 Q N 0.785 120.580 119.800 -0.009 0.000 2.187 118 Q HA 0.107 4.446 4.340 -0.001 0.000 0.199 118 Q C 0.981 176.829 176.000 -0.253 0.000 0.957 118 Q CA 0.951 56.760 55.803 0.010 0.000 0.857 118 Q CB 0.389 29.136 28.738 0.014 0.000 0.929 118 Q HN 0.388 nan 8.270 nan 0.000 0.453 119 A N 1.774 124.349 122.820 -0.408 0.000 3.399 119 A HA 0.352 4.672 4.320 -0.001 0.000 0.262 119 A C -2.504 174.804 177.584 -0.461 0.000 1.145 119 A CA -0.983 50.771 52.037 -0.473 0.000 0.916 119 A CB 0.316 19.187 19.000 -0.215 0.000 1.360 119 A HN -0.042 nan 8.150 nan 0.000 0.628 120 P HA 0.300 nan 4.420 nan 0.000 0.274 120 P C 0.518 177.670 177.300 -0.247 0.000 1.231 120 P CA 0.234 63.090 63.100 -0.406 0.000 0.790 120 P CB 1.088 32.515 31.700 -0.455 0.000 0.951 121 S N 0.406 116.033 115.700 -0.121 0.000 2.600 121 S HA 0.070 4.540 4.470 -0.001 0.000 0.265 121 S C 1.478 176.080 174.600 0.002 0.000 1.325 121 S CA -0.651 57.515 58.200 -0.057 0.000 1.002 121 S CB 0.093 63.271 63.200 -0.037 0.000 0.921 121 S HN 0.220 nan 8.310 nan 0.000 0.554 122 V N 1.503 121.427 119.914 0.017 0.000 2.332 122 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 122 V C 2.624 178.740 176.094 0.036 0.000 1.055 122 V CA 2.187 64.515 62.300 0.047 0.000 1.038 122 V CB -0.942 30.874 31.823 -0.012 0.000 0.651 122 V HN 0.798 nan 8.190 nan 0.000 0.450 123 K N 0.133 120.525 120.400 -0.014 0.000 2.057 123 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 123 K C 1.855 178.478 176.600 0.039 0.000 1.049 123 K CA 1.473 57.749 56.287 -0.018 0.000 0.931 123 K CB -0.692 31.791 32.500 -0.028 0.000 0.714 123 K HN 0.448 nan 8.250 nan 0.000 0.440 124 D N -0.634 119.797 120.400 0.052 0.000 2.144 124 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 124 D C 1.720 178.119 176.300 0.166 0.000 0.978 124 D CA 0.661 54.715 54.000 0.089 0.000 0.833 124 D CB -0.219 40.608 40.800 0.046 0.000 0.961 124 D HN 0.131 nan 8.370 nan 0.000 0.470 125 F N 1.682 121.663 119.950 0.052 0.000 2.095 125 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 125 F C 2.065 178.006 175.800 0.235 0.000 1.104 125 F CA 1.273 59.362 58.000 0.149 0.000 1.232 125 F CB -0.476 38.605 39.000 0.136 0.000 0.987 125 F HN -0.118 nan 8.300 nan 0.000 0.475 126 L N 0.145 121.344 121.223 -0.040 0.000 2.083 126 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 126 L C 2.462 179.392 176.870 0.099 0.000 1.083 126 L CA 1.546 56.344 54.840 -0.069 0.000 0.752 126 L CB -0.706 41.350 42.059 -0.005 0.000 0.899 126 L HN 0.127 nan 8.230 nan 0.000 0.433 127 K N 0.252 120.741 120.400 0.148 0.000 2.057 127 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 127 K C 2.048 178.862 176.600 0.358 0.000 1.049 127 K CA 1.299 57.754 56.287 0.280 0.000 0.931 127 K CB -0.173 32.525 32.500 0.330 0.000 0.714 127 K HN 0.234 nan 8.250 nan 0.000 0.440 128 I N 0.223 120.926 120.570 0.221 0.000 2.202 128 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 128 I C 2.251 178.471 176.117 0.171 0.000 1.091 128 I CA 1.066 62.421 61.300 0.092 0.000 1.368 128 I CB -0.217 37.805 38.000 0.036 0.000 1.058 128 I HN 0.067 nan 8.210 nan 0.000 0.410 129 F N 1.648 121.541 119.950 -0.096 0.000 2.134 129 F HA -0.241 4.286 4.527 -0.001 0.000 0.299 129 F C 2.489 178.375 175.800 0.142 0.000 1.097 129 F CA 1.965 59.918 58.000 -0.079 0.000 1.264 129 F CB -0.635 38.137 39.000 -0.380 0.000 1.001 129 F HN -0.060 nan 8.300 nan 0.000 0.479 130 T N 0.790 115.438 114.554 0.157 0.000 2.746 130 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 130 T C 1.677 176.491 174.700 0.189 0.000 1.039 130 T CA 1.599 63.857 62.100 0.264 0.000 1.142 130 T CB -0.815 68.265 68.868 0.354 0.000 0.866 130 T HN 0.402 nan 8.240 nan 0.000 0.444 131 F N 1.885 121.914 119.950 0.132 0.000 2.069 131 F HA -0.095 4.432 4.527 0.000 0.000 0.298 131 F C 1.915 177.820 175.800 0.175 0.000 1.113 131 F CA 1.316 59.414 58.000 0.164 0.000 1.214 131 F CB -0.514 38.683 39.000 0.328 0.000 0.978 131 F HN 0.047 nan 8.300 nan 0.000 0.474 132 L N -1.124 120.222 121.223 0.204 0.000 1.994 132 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 132 L C 2.406 179.258 176.870 -0.030 0.000 1.071 132 L CA 1.653 56.571 54.840 0.131 0.000 0.745 132 L CB -1.182 40.916 42.059 0.065 0.000 0.892 132 L HN 0.220 nan 8.230 nan 0.000 0.431 133 Y N 1.350 121.341 120.300 -0.515 0.000 2.421 133 Y HA -0.104 4.445 4.550 -0.001 0.000 0.292 133 Y C 2.244 177.939 175.900 -0.341 0.000 1.136 133 Y CA 0.777 58.506 58.100 -0.618 0.000 1.255 133 Y CB -0.713 37.018 38.460 -1.216 0.000 0.991 133 Y HN 0.078 nan 8.280 nan 0.000 0.552 134 G N -0.853 107.768 108.800 -0.299 0.000 2.479 134 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.220 134 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.220 134 G C 1.480 176.151 174.900 -0.382 0.000 1.115 134 G CA 0.796 45.698 45.100 -0.329 0.000 0.757 134 G HN 0.444 nan 8.290 nan 0.000 0.560 135 F N 0.240 119.986 119.950 -0.339 0.000 2.234 135 F HA 0.127 4.653 4.527 -0.001 0.000 0.299 135 F C 2.445 178.097 175.800 -0.248 0.000 1.087 135 F CA 0.801 58.648 58.000 -0.255 0.000 1.340 135 F CB 0.017 38.902 39.000 -0.191 0.000 1.031 135 F HN 0.063 nan 8.300 nan 0.000 0.500 136 L N -2.195 118.925 121.223 -0.171 0.000 2.354 136 L HA 0.074 4.414 4.340 -0.001 0.000 0.212 136 L C 0.546 177.194 176.870 -0.370 0.000 1.091 136 L CA 0.244 54.937 54.840 -0.244 0.000 0.828 136 L CB 0.236 42.151 42.059 -0.240 0.000 0.973 136 L HN 0.117 nan 8.230 nan 0.000 0.461 137 C N 0.914 119.868 119.300 -0.577 0.000 3.164 137 C HA 0.387 4.846 4.460 -0.001 0.000 0.250 137 C C -1.493 173.311 174.990 -0.309 0.000 1.151 137 C CA -1.395 57.323 59.018 -0.501 0.000 1.449 137 C CB 0.164 27.380 27.740 -0.874 0.000 1.825 137 C HN 0.045 nan 8.230 nan 0.000 0.478 138 P HA -0.121 nan 4.420 nan 0.000 0.218 138 P C 1.491 178.732 177.300 -0.098 0.000 1.148 138 P CA 1.675 64.676 63.100 -0.164 0.000 0.822 138 P CB 0.120 31.739 31.700 -0.135 0.000 0.784 139 S N -3.209 112.456 115.700 -0.059 0.000 2.603 139 S HA -0.036 4.434 4.470 -0.001 0.000 0.220 139 S C 0.528 175.143 174.600 0.026 0.000 0.967 139 S CA -0.501 57.687 58.200 -0.020 0.000 0.920 139 S CB -1.346 61.846 63.200 -0.012 0.000 0.773 139 S HN 0.029 nan 8.310 nan 0.000 0.529 140 Y N 3.325 123.570 120.300 -0.092 0.000 2.717 140 Y HA 0.163 4.713 4.550 -0.001 0.000 0.330 140 Y C 0.380 176.293 175.900 0.022 0.000 1.217 140 Y CA -0.246 57.843 58.100 -0.017 0.000 1.506 140 Y CB 0.185 38.618 38.460 -0.045 0.000 1.268 140 Y HN 0.299 nan 8.280 nan 0.000 0.561 141 E N 5.812 125.645 120.200 -0.612 0.000 2.191 141 E HA 0.227 4.576 4.350 -0.001 0.000 0.274 141 E C -0.785 175.459 176.600 -0.593 0.000 0.948 141 E CA -1.099 55.041 56.400 -0.434 0.000 0.802 141 E CB 1.569 31.119 29.700 -0.250 0.000 1.137 141 E HN 0.651 nan 8.360 nan 0.000 0.397 142 L N 5.129 126.222 121.223 -0.215 0.000 2.601 142 L HA 0.035 4.375 4.340 -0.001 0.000 0.277 142 L C -1.861 174.982 176.870 -0.046 0.000 1.219 142 L CA -0.873 53.937 54.840 -0.049 0.000 0.915 142 L CB 0.247 42.325 42.059 0.033 0.000 1.160 142 L HN 0.331 nan 8.230 nan 0.000 0.494 143 P HA 0.233 nan 4.420 nan 0.000 0.278 143 P C -0.952 176.430 177.300 0.137 0.000 1.258 143 P CA -0.352 62.825 63.100 0.128 0.000 0.811 143 P CB 1.602 33.471 31.700 0.282 0.000 1.063 144 D N -1.802 118.695 120.400 0.161 0.000 2.846 144 D HA -0.016 4.624 4.640 -0.001 0.000 0.200 144 D C -0.057 176.416 176.300 0.288 0.000 1.421 144 D CA 0.349 54.457 54.000 0.179 0.000 1.400 144 D CB -0.818 40.038 40.800 0.093 0.000 1.461 144 D HN 0.203 nan 8.370 nan 0.000 0.352 145 T N 1.970 116.639 114.554 0.193 0.000 2.822 145 T HA 0.067 4.416 4.350 -0.001 0.000 0.288 145 T C 0.309 175.122 174.700 0.188 0.000 0.991 145 T CA 0.831 63.036 62.100 0.174 0.000 1.176 145 T CB 0.079 69.014 68.868 0.111 0.000 0.951 145 T HN 0.260 nan 8.240 nan 0.000 0.526 146 K N 1.722 122.224 120.400 0.169 0.000 3.160 146 K HA -0.236 4.084 4.320 -0.001 0.000 0.280 146 K C 0.881 177.511 176.600 0.050 0.000 1.154 146 K CA 0.723 57.053 56.287 0.071 0.000 0.822 146 K CB -1.787 30.747 32.500 0.058 0.000 1.239 146 K HN 0.786 nan 8.250 nan 0.000 0.489 147 F N 1.246 121.255 119.950 0.099 0.000 2.250 147 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 147 F C 2.064 177.893 175.800 0.048 0.000 1.077 147 F CA 1.438 59.497 58.000 0.099 0.000 1.348 147 F CB -0.300 38.782 39.000 0.138 0.000 1.040 147 F HN 0.163 nan 8.300 nan 0.000 0.509 148 E N 1.169 120.718 120.200 -1.086 0.000 2.418 148 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 148 E C 1.287 177.643 176.600 -0.407 0.000 1.026 148 E CA 1.311 57.158 56.400 -0.922 0.000 0.862 148 E CB -0.544 28.462 29.700 -1.157 0.000 0.799 148 E HN 0.733 nan 8.360 nan 0.000 0.518 149 E N 0.875 120.934 120.200 -0.235 0.000 2.099 149 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 149 E C 1.999 178.577 176.600 -0.036 0.000 0.962 149 E CA 0.534 56.871 56.400 -0.106 0.000 0.826 149 E CB 0.067 29.735 29.700 -0.054 0.000 0.788 149 E HN 0.315 nan 8.360 nan 0.000 0.461 150 E N 0.983 121.191 120.200 0.013 0.000 2.072 150 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 150 E C 2.076 178.704 176.600 0.048 0.000 0.985 150 E CA 1.075 57.522 56.400 0.079 0.000 0.801 150 E CB 0.228 30.031 29.700 0.171 0.000 0.750 150 E HN -0.007 nan 8.360 nan 0.000 0.452 151 V N 1.341 121.263 119.914 0.013 0.000 2.270 151 V HA -0.144 3.976 4.120 -0.001 0.000 0.245 151 V C -0.797 175.317 176.094 0.033 0.000 1.043 151 V CA 2.001 64.223 62.300 -0.131 0.000 1.014 151 V CB -1.312 30.395 31.823 -0.194 0.000 0.645 151 V HN 0.289 nan 8.190 nan 0.000 0.447 152 P HA -0.162 nan 4.420 nan 0.000 0.216 152 P C 1.751 179.107 177.300 0.093 0.000 1.150 152 P CA 1.323 64.464 63.100 0.069 0.000 0.837 152 P CB -0.126 31.557 31.700 -0.027 0.000 0.786 153 R N -0.065 120.461 120.500 0.043 0.000 2.081 153 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 153 R C 2.133 178.454 176.300 0.034 0.000 1.131 153 R CA 1.435 57.558 56.100 0.039 0.000 0.960 153 R CB -0.838 29.481 30.300 0.032 0.000 0.856 153 R HN 0.176 nan 8.270 nan 0.000 0.436 154 I N 0.106 120.668 120.570 -0.014 0.000 2.179 154 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 154 I C 1.990 178.044 176.117 -0.105 0.000 1.088 154 I CA 1.347 62.557 61.300 -0.150 0.000 1.357 154 I CB -0.333 37.431 38.000 -0.394 0.000 1.051 154 I HN 0.098 nan 8.210 nan 0.000 0.409 155 F N 1.104 121.037 119.950 -0.029 0.000 2.095 155 F HA -0.263 4.263 4.527 -0.001 0.000 0.298 155 F C 2.602 178.436 175.800 0.058 0.000 1.104 155 F CA 1.712 59.727 58.000 0.025 0.000 1.232 155 F CB -0.474 38.499 39.000 -0.044 0.000 0.987 155 F HN -0.072 nan 8.300 nan 0.000 0.475 156 K N 0.277 120.805 120.400 0.212 0.000 2.032 156 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 156 K C 1.660 178.316 176.600 0.093 0.000 1.048 156 K CA 2.014 58.371 56.287 0.116 0.000 0.927 156 K CB -0.265 32.275 32.500 0.066 0.000 0.712 156 K HN 0.118 nan 8.250 nan 0.000 0.441 157 D N 0.735 121.181 120.400 0.077 0.000 2.178 157 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 157 D C 1.688 178.042 176.300 0.089 0.000 0.980 157 D CA 0.871 54.909 54.000 0.065 0.000 0.842 157 D CB -0.019 40.809 40.800 0.047 0.000 0.948 157 D HN 0.253 nan 8.370 nan 0.000 0.472 158 L N -0.731 120.570 121.223 0.130 0.000 2.610 158 L HA 0.125 4.465 4.340 -0.001 0.000 0.232 158 L C 1.487 178.551 176.870 0.323 0.000 1.149 158 L CA 0.519 55.487 54.840 0.213 0.000 0.872 158 L CB -0.137 42.095 42.059 0.289 0.000 0.992 158 L HN 0.149 nan 8.230 nan 0.000 0.447 159 G N -1.276 107.663 108.800 0.231 0.000 2.141 159 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.231 159 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.231 159 G C 0.075 175.045 174.900 0.116 0.000 0.984 159 G CA -0.430 44.774 45.100 0.174 0.000 0.660 159 G HN 0.228 nan 8.290 nan 0.000 0.525 160 Y N 2.577 122.778 120.300 -0.165 0.000 2.632 160 Y HA 0.394 4.944 4.550 -0.000 0.000 0.329 160 Y C -0.371 175.259 175.900 -0.450 0.000 1.174 160 Y CA -0.899 56.805 58.100 -0.659 0.000 1.469 160 Y CB 1.131 39.166 38.460 -0.710 0.000 1.242 160 Y HN 0.090 nan 8.280 nan 0.000 0.540 161 P HA 0.020 nan 4.420 nan 0.000 0.251 161 P C -0.760 175.952 177.300 -0.980 0.000 1.223 161 P CA 0.514 63.081 63.100 -0.889 0.000 0.796 161 P CB 0.171 31.288 31.700 -0.972 0.000 1.068 162 F N 1.145 120.554 119.950 -0.901 0.000 2.422 162 F HA 0.545 5.072 4.527 -0.000 0.000 0.333 162 F C 1.046 176.668 175.800 -0.298 0.000 1.095 162 F CA -1.709 55.952 58.000 -0.565 0.000 1.038 162 F CB 0.453 39.099 39.000 -0.589 0.000 1.156 162 F HN -0.176 nan 8.300 nan 0.000 0.483 163 A N 4.223 127.062 122.820 0.031 0.000 2.545 163 A HA 0.359 4.679 4.320 -0.001 0.000 0.253 163 A C -0.484 177.092 177.584 -0.013 0.000 1.074 163 A CA 0.008 52.041 52.037 -0.008 0.000 0.760 163 A CB -0.545 18.439 19.000 -0.026 0.000 1.005 163 A HN 0.766 nan 8.150 nan 0.000 0.506 164 L N 4.052 125.253 121.223 -0.038 0.000 2.324 164 L HA 0.302 4.642 4.340 -0.001 0.000 0.274 164 L C 0.637 177.438 176.870 -0.115 0.000 1.012 164 L CA -0.413 54.372 54.840 -0.092 0.000 0.859 164 L CB 1.436 43.418 42.059 -0.129 0.000 1.224 164 L HN 0.859 nan 8.230 nan 0.000 0.429 165 S N 1.543 117.161 115.700 -0.137 0.000 2.632 165 S HA 0.305 4.774 4.470 -0.001 0.000 0.267 165 S C 0.954 175.424 174.600 -0.216 0.000 1.276 165 S CA -0.729 57.383 58.200 -0.145 0.000 0.998 165 S CB 1.707 64.831 63.200 -0.126 0.000 0.953 165 S HN 0.582 nan 8.310 nan 0.000 0.547 166 K N 1.009 121.258 120.400 -0.252 0.000 2.063 166 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 166 K C 2.422 178.696 176.600 -0.543 0.000 1.048 166 K CA 1.669 57.667 56.287 -0.482 0.000 0.928 166 K CB -0.508 31.749 32.500 -0.406 0.000 0.713 166 K HN 0.579 nan 8.250 nan 0.000 0.442 167 S N 0.863 116.454 115.700 -0.181 0.000 2.370 167 S HA -0.183 4.287 4.470 -0.001 0.000 0.226 167 S C 2.177 176.755 174.600 -0.038 0.000 1.033 167 S CA 1.808 60.013 58.200 0.008 0.000 1.011 167 S CB -0.323 62.889 63.200 0.020 0.000 0.852 167 S HN 0.507 nan 8.310 nan 0.000 0.457 168 S N 1.730 117.360 115.700 -0.117 0.000 2.368 168 S HA -0.063 4.407 4.470 -0.001 0.000 0.225 168 S C 1.905 176.430 174.600 -0.126 0.000 1.030 168 S CA 1.042 59.177 58.200 -0.109 0.000 0.999 168 S CB -0.455 62.658 63.200 -0.145 0.000 0.844 168 S HN 0.257 nan 8.310 nan 0.000 0.459 169 M N 0.482 119.951 119.600 -0.218 0.000 2.159 169 M HA -0.014 4.466 4.480 -0.001 0.000 0.263 169 M C 1.934 178.283 176.300 0.082 0.000 1.063 169 M CA 1.414 56.626 55.300 -0.148 0.000 1.110 169 M CB -1.501 30.879 32.600 -0.366 0.000 1.374 169 M HN 0.371 nan 8.290 nan 0.000 0.411 170 Y N 0.549 120.898 120.300 0.083 0.000 2.439 170 Y HA -0.058 4.491 4.550 -0.001 0.000 0.292 170 Y C 2.079 178.033 175.900 0.090 0.000 1.130 170 Y CA 1.197 59.378 58.100 0.135 0.000 1.254 170 Y CB -1.012 37.480 38.460 0.053 0.000 1.000 170 Y HN 0.371 nan 8.280 nan 0.000 0.554 171 T N -3.399 111.260 114.554 0.175 0.000 3.415 171 T HA 0.272 4.622 4.350 -0.001 0.000 0.282 171 T C 1.277 176.002 174.700 0.042 0.000 1.007 171 T CA 0.293 62.453 62.100 0.099 0.000 0.958 171 T CB -0.710 68.213 68.868 0.092 0.000 1.171 171 T HN 0.055 nan 8.240 nan 0.000 0.500 172 V N -0.757 119.153 119.914 -0.007 0.000 2.380 172 V HA 0.071 4.190 4.120 -0.001 0.000 0.251 172 V C 2.386 178.508 176.094 0.046 0.000 1.063 172 V CA 2.095 64.357 62.300 -0.065 0.000 1.055 172 V CB -1.368 30.250 31.823 -0.341 0.000 0.657 172 V HN 0.571 nan 8.190 nan 0.000 0.455 173 G N -0.300 108.457 108.800 -0.073 0.000 2.985 173 G HA2 0.426 4.385 3.960 -0.001 0.000 0.209 173 G HA3 0.426 4.385 3.960 -0.001 0.000 0.209 173 G C 0.724 175.586 174.900 -0.064 0.000 1.165 173 G CA 0.371 45.352 45.100 -0.198 0.000 0.776 173 G HN 0.993 nan 8.290 nan 0.000 0.541 174 A N 1.025 123.857 122.820 0.021 0.000 2.483 174 A HA 0.466 4.786 4.320 -0.001 0.000 0.238 174 A C -0.456 177.168 177.584 0.066 0.000 1.070 174 A CA -0.686 51.375 52.037 0.040 0.000 0.770 174 A CB 0.643 19.682 19.000 0.065 0.000 1.008 174 A HN 0.098 nan 8.150 nan 0.000 0.497 175 P HA -0.171 nan 4.420 nan 0.000 0.216 175 P C 0.757 177.955 177.300 -0.170 0.000 1.150 175 P CA 1.657 64.692 63.100 -0.108 0.000 0.843 175 P CB 0.002 31.559 31.700 -0.237 0.000 0.787 176 H N -2.701 116.428 119.070 0.099 0.000 2.551 176 H HA 0.249 4.805 4.556 -0.000 0.000 0.271 176 H C 1.241 176.647 175.328 0.130 0.000 0.984 176 H CA 0.851 56.961 56.048 0.103 0.000 1.164 176 H CB -0.020 29.781 29.762 0.066 0.000 1.437 176 H HN 0.117 nan 8.280 nan 0.000 0.550 177 T N -0.320 114.358 114.554 0.208 0.000 2.988 177 T HA -0.101 4.248 4.350 -0.001 0.000 0.240 177 T C 1.808 176.645 174.700 0.229 0.000 1.014 177 T CA -0.112 62.088 62.100 0.167 0.000 1.155 177 T CB 0.003 68.934 68.868 0.105 0.000 0.872 177 T HN 0.484 nan 8.240 nan 0.000 0.440 178 W N 2.773 124.077 121.300 0.007 0.000 2.305 178 W HA -0.150 4.510 4.660 0.000 0.000 0.308 178 W C -1.609 174.914 176.519 0.007 0.000 1.226 178 W CA 1.118 58.455 57.345 -0.013 0.000 1.253 178 W CB -1.026 28.422 29.460 -0.020 0.000 1.146 178 W HN 0.275 nan 8.180 nan 0.000 0.507 179 P HA -0.197 nan 4.420 nan 0.000 0.216 179 P C 0.799 177.934 177.300 -0.275 0.000 1.153 179 P CA 2.310 65.283 63.100 -0.211 0.000 0.858 179 P CB -0.354 31.297 31.700 -0.082 0.000 0.789 180 H N -1.642 117.337 119.070 -0.153 0.000 2.389 180 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 180 H C 1.812 177.017 175.328 -0.205 0.000 1.081 180 H CA 1.033 56.989 56.048 -0.153 0.000 1.345 180 H CB -0.485 29.213 29.762 -0.106 0.000 1.393 180 H HN 0.043 nan 8.280 nan 0.000 0.520 181 I N -0.542 119.950 120.570 -0.130 0.000 2.333 181 I HA -0.159 4.011 4.170 -0.001 0.000 0.246 181 I C 2.453 178.343 176.117 -0.379 0.000 1.106 181 I CA 0.721 61.896 61.300 -0.209 0.000 1.411 181 I CB -1.034 36.905 38.000 -0.102 0.000 1.082 181 I HN 0.184 nan 8.210 nan 0.000 0.420 182 V N 1.503 120.908 119.914 -0.849 0.000 2.490 182 V HA -0.218 3.902 4.120 -0.001 0.000 0.250 182 V C 2.720 178.584 176.094 -0.384 0.000 1.061 182 V CA 1.849 63.627 62.300 -0.869 0.000 1.064 182 V CB -0.457 30.562 31.823 -1.340 0.000 0.670 182 V HN 0.408 nan 8.190 nan 0.000 0.461 183 A N -0.166 122.472 122.820 -0.305 0.000 1.902 183 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 183 A C 2.424 180.020 177.584 0.021 0.000 1.181 183 A CA 2.186 54.151 52.037 -0.121 0.000 0.623 183 A CB -0.953 17.983 19.000 -0.106 0.000 0.818 183 A HN 0.787 nan 8.150 nan 0.000 0.443 184 A N -0.245 122.533 122.820 -0.070 0.000 1.902 184 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 184 A C 2.153 179.800 177.584 0.105 0.000 1.181 184 A CA 1.451 53.338 52.037 -0.249 0.000 0.623 184 A CB -0.598 17.947 19.000 -0.757 0.000 0.818 184 A HN 0.477 nan 8.150 nan 0.000 0.443 185 L N -0.579 120.727 121.223 0.139 0.000 2.083 185 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 185 L C 2.462 179.404 176.870 0.121 0.000 1.083 185 L CA 0.971 55.957 54.840 0.244 0.000 0.752 185 L CB -0.556 41.632 42.059 0.216 0.000 0.899 185 L HN 0.242 nan 8.230 nan 0.000 0.433 186 V N -1.212 118.740 119.914 0.062 0.000 2.453 186 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 186 V C 2.054 178.201 176.094 0.087 0.000 1.048 186 V CA 1.689 63.998 62.300 0.015 0.000 1.049 186 V CB -0.516 31.290 31.823 -0.028 0.000 0.672 186 V HN 0.639 nan 8.190 nan 0.000 0.457 187 W N 0.420 121.735 121.300 0.024 0.000 2.358 187 W HA -0.212 4.447 4.660 -0.001 0.000 0.303 187 W C 2.095 178.637 176.519 0.038 0.000 1.208 187 W CA 1.673 59.074 57.345 0.093 0.000 1.274 187 W CB -0.205 29.403 29.460 0.246 0.000 1.138 187 W HN 0.230 nan 8.180 nan 0.000 0.515 188 L N 1.021 122.376 121.223 0.220 0.000 2.046 188 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 188 L C 2.257 178.936 176.870 -0.319 0.000 1.077 188 L CA 1.966 56.761 54.840 -0.075 0.000 0.747 188 L CB -1.092 41.051 42.059 0.140 0.000 0.896 188 L HN 0.127 nan 8.230 nan 0.000 0.432 189 I N -0.393 119.973 120.570 -0.340 0.000 2.208 189 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 189 I C 2.191 178.008 176.117 -0.501 0.000 1.097 189 I CA 1.738 62.641 61.300 -0.662 0.000 1.363 189 I CB -0.383 37.187 38.000 -0.716 0.000 1.051 189 I HN 0.339 nan 8.210 nan 0.000 0.413 190 D N 0.063 120.262 120.400 -0.334 0.000 2.117 190 D HA -0.187 4.453 4.640 -0.001 0.000 0.197 190 D C 2.220 178.347 176.300 -0.288 0.000 0.987 190 D CA 1.250 55.094 54.000 -0.259 0.000 0.829 190 D CB -0.037 40.654 40.800 -0.182 0.000 0.961 190 D HN 0.317 nan 8.370 nan 0.000 0.460 191 C N -0.276 118.766 119.300 -0.430 0.000 2.435 191 C HA 0.039 4.499 4.460 -0.001 0.000 0.279 191 C C 2.708 177.618 174.990 -0.133 0.000 1.321 191 C CA -0.054 58.778 59.018 -0.310 0.000 1.752 191 C CB -0.995 26.358 27.740 -0.645 0.000 1.959 191 C HN 0.410 nan 8.230 nan 0.000 0.500 192 I N 0.759 121.172 120.570 -0.261 0.000 2.179 192 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 192 I C 2.502 178.523 176.117 -0.160 0.000 1.088 192 I CA 1.608 62.770 61.300 -0.231 0.000 1.357 192 I CB -0.425 37.310 38.000 -0.442 0.000 1.051 192 I HN 0.312 nan 8.210 nan 0.000 0.409 193 K N 0.534 120.826 120.400 -0.180 0.000 2.103 193 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 193 K C 1.780 178.324 176.600 -0.095 0.000 1.048 193 K CA 1.391 57.624 56.287 -0.089 0.000 0.930 193 K CB -0.152 32.308 32.500 -0.067 0.000 0.716 193 K HN 0.276 nan 8.250 nan 0.000 0.444 194 I N 0.031 120.519 120.570 -0.137 0.000 2.716 194 I HA -0.152 4.018 4.170 -0.001 0.000 0.222 194 I C 1.541 177.527 176.117 -0.218 0.000 1.055 194 I CA 0.416 61.572 61.300 -0.241 0.000 1.397 194 I CB -0.583 37.144 38.000 -0.456 0.000 1.230 194 I HN 0.140 nan 8.210 nan 0.000 0.412 195 H N 0.000 119.016 119.070 -0.090 0.000 2.539 195 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 195 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 195 H CB 0.000 29.714 29.762 -0.079 0.000 1.292 195 H HN 0.000 nan 8.280 nan 0.000 0.496