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 3lys_1_B DATA FIRST_RESID 57 DATA SEQUENCE KQEISEYFKD WXELYKKNAI DEXTYKGYEQ TLKYLKTYXP NVLISEITAS DATA SEQUENCE SYQRALNKFA ETHAKASTKG FHTRVRASIQ CLIEEGRLQK DFTTRAVVKG DATA SEQUENCE LEHH 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 57 K HA 0.000 nan 4.320 nan 0.000 0.191 57 K C 0.000 176.618 176.600 0.030 0.000 0.988 57 K CA 0.000 56.292 56.287 0.009 0.000 0.838 57 K CB 0.000 32.504 32.500 0.007 0.000 1.064 58 Q N 0.612 120.433 119.800 0.035 0.000 2.939 58 Q HA 0.140 4.480 4.340 0.001 0.000 0.274 58 Q C -1.765 174.285 176.000 0.084 0.000 0.941 58 Q CA -0.341 55.507 55.803 0.075 0.000 0.824 58 Q CB 1.127 29.936 28.738 0.119 0.000 1.779 58 Q HN 0.238 nan 8.270 nan 0.000 0.470 59 E N 2.316 122.582 120.200 0.110 0.000 2.324 59 E HA 0.036 4.387 4.350 0.001 0.000 0.271 59 E C 0.863 177.569 176.600 0.176 0.000 1.028 59 E CA -0.032 56.438 56.400 0.117 0.000 0.890 59 E CB 0.883 30.649 29.700 0.111 0.000 1.004 59 E HN 0.510 nan 8.360 nan 0.000 0.431 60 I N 3.866 124.531 120.570 0.159 0.000 2.143 60 I HA -0.405 3.765 4.170 0.001 0.000 0.245 60 I C 2.110 178.409 176.117 0.304 0.000 1.068 60 I CA 2.360 63.796 61.300 0.226 0.000 1.326 60 I CB -0.363 37.742 38.000 0.175 0.000 1.028 60 I HN 0.615 nan 8.210 nan 0.000 0.412 61 S N -0.323 115.516 115.700 0.231 0.000 2.351 61 S HA -0.310 4.160 4.470 0.001 0.000 0.220 61 S C 2.078 176.844 174.600 0.276 0.000 1.035 61 S CA 1.460 59.800 58.200 0.233 0.000 1.031 61 S CB -1.110 62.193 63.200 0.172 0.000 0.928 61 S HN 0.702 nan 8.310 nan 0.000 0.433 62 E N 0.468 120.807 120.200 0.232 0.000 2.049 62 E HA -0.267 4.083 4.350 0.001 0.000 0.198 62 E C 2.014 178.767 176.600 0.255 0.000 1.007 62 E CA 1.620 58.148 56.400 0.214 0.000 0.809 62 E CB -0.409 29.397 29.700 0.177 0.000 0.749 62 E HN 0.742 nan 8.360 nan 0.000 0.450 63 Y N 0.024 120.439 120.300 0.191 0.000 2.128 63 Y HA -0.290 4.261 4.550 0.002 0.000 0.284 63 Y C 2.018 178.086 175.900 0.279 0.000 1.154 63 Y CA 2.073 60.293 58.100 0.200 0.000 1.149 63 Y CB -0.632 37.923 38.460 0.158 0.000 0.976 63 Y HN 0.175 nan 8.280 nan 0.000 0.505 64 F N 1.420 121.419 119.950 0.082 0.000 2.087 64 F HA -0.298 4.229 4.527 0.000 0.000 0.299 64 F C 2.580 178.441 175.800 0.102 0.000 1.100 64 F CA 2.527 60.560 58.000 0.055 0.000 1.226 64 F CB -0.464 38.634 39.000 0.164 0.000 0.983 64 F HN 0.079 nan 8.300 nan 0.000 0.479 65 K N 0.192 120.753 120.400 0.268 0.000 2.002 65 K HA -0.263 4.058 4.320 0.001 0.000 0.209 65 K C 2.168 178.785 176.600 0.028 0.000 1.048 65 K CA 1.896 58.280 56.287 0.161 0.000 0.930 65 K CB -0.662 31.945 32.500 0.177 0.000 0.714 65 K HN 0.296 nan 8.250 nan 0.000 0.438 66 D N 0.340 120.746 120.400 0.010 0.000 2.126 66 D HA -0.216 4.424 4.640 0.001 0.000 0.190 66 D C 0.736 176.993 176.300 -0.071 0.000 1.001 66 D CA 1.005 54.993 54.000 -0.019 0.000 0.841 66 D CB -0.262 40.545 40.800 0.012 0.000 0.949 66 D HN 0.250 nan 8.370 nan 0.000 0.446 70 L N -0.057 121.006 121.223 -0.267 0.000 2.185 70 L HA 0.097 4.438 4.340 0.001 0.000 0.198 70 L C 1.575 178.119 176.870 -0.544 0.000 1.079 70 L CA 1.129 55.741 54.840 -0.380 0.000 0.780 70 L CB -0.003 41.840 42.059 -0.360 0.000 0.955 70 L HN 0.116 nan 8.230 nan 0.000 0.462 71 Y N -1.259 118.690 120.300 -0.585 0.000 2.462 71 Y HA 0.089 4.639 4.550 0.001 0.000 0.261 71 Y C 2.000 177.568 175.900 -0.554 0.000 1.146 71 Y CA 0.089 57.860 58.100 -0.548 0.000 1.283 71 Y CB 0.088 38.175 38.460 -0.621 0.000 1.090 71 Y HN -0.012 nan 8.280 nan 0.000 0.526 72 K N -0.529 119.586 120.400 -0.475 0.000 2.353 72 K HA 0.116 4.436 4.320 0.001 0.000 0.206 72 K C 1.703 178.106 176.600 -0.328 0.000 1.191 72 K CA 0.143 56.165 56.287 -0.441 0.000 0.897 72 K CB 0.091 32.172 32.500 -0.698 0.000 1.283 72 K HN -0.303 nan 8.250 nan 0.000 0.477 73 K N 1.454 121.662 120.400 -0.320 0.000 2.551 73 K HA -0.255 4.065 4.320 0.001 0.000 0.219 73 K C 1.073 177.327 176.600 -0.577 0.000 0.676 73 K CA 2.243 58.163 56.287 -0.612 0.000 0.864 73 K CB -1.102 31.158 32.500 -0.400 0.000 0.310 73 K HN 0.251 nan 8.250 nan 0.000 1.031 74 N N 0.373 118.844 118.700 -0.382 0.000 2.521 74 N HA -0.026 4.715 4.740 0.001 0.000 0.188 74 N C 1.334 176.717 175.510 -0.212 0.000 1.146 74 N CA 0.760 53.642 53.050 -0.280 0.000 0.893 74 N CB 0.150 38.508 38.487 -0.216 0.000 0.975 74 N HN 0.382 nan 8.380 nan 0.000 0.451 75 A N 0.639 123.328 122.820 -0.218 0.000 1.903 75 A HA 0.083 4.403 4.320 0.001 0.000 0.213 75 A C 1.133 178.642 177.584 -0.125 0.000 1.185 75 A CA 0.400 52.342 52.037 -0.159 0.000 0.628 75 A CB 0.059 18.962 19.000 -0.161 0.000 0.830 75 A HN 0.173 nan 8.150 nan 0.000 0.446 76 I N -0.218 120.268 120.570 -0.140 0.000 2.918 76 I HA 0.330 4.500 4.170 0.001 0.000 0.316 76 I C 0.072 176.161 176.117 -0.047 0.000 1.001 76 I CA -1.261 59.994 61.300 -0.074 0.000 1.142 76 I CB 0.995 38.956 38.000 -0.066 0.000 1.356 76 I HN 0.265 nan 8.210 nan 0.000 0.524 77 D N 2.759 123.162 120.400 0.005 0.000 2.406 77 D HA -0.037 4.604 4.640 0.001 0.000 0.234 77 D C -0.088 176.240 176.300 0.046 0.000 1.196 77 D CA 0.217 54.230 54.000 0.022 0.000 0.881 77 D CB 0.544 41.373 40.800 0.048 0.000 1.205 77 D HN 0.499 nan 8.370 nan 0.000 0.453 81 Y N 3.147 123.520 120.300 0.121 0.000 2.333 81 Y HA 0.045 4.596 4.550 0.001 0.000 0.290 81 Y C 2.106 178.125 175.900 0.198 0.000 1.144 81 Y CA 1.242 59.411 58.100 0.115 0.000 1.228 81 Y CB 0.002 38.460 38.460 -0.004 0.000 0.985 81 Y HN -0.045 nan 8.280 nan 0.000 0.542 82 K N -0.121 120.397 120.400 0.196 0.000 2.113 82 K HA -0.157 4.164 4.320 0.001 0.000 0.208 82 K C 2.321 178.959 176.600 0.065 0.000 1.047 82 K CA 1.188 57.535 56.287 0.101 0.000 0.928 82 K CB -1.133 31.430 32.500 0.105 0.000 0.716 82 K HN 0.519 nan 8.250 nan 0.000 0.446 83 G N 0.112 108.990 108.800 0.130 0.000 2.446 83 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 83 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 83 G C 1.375 176.309 174.900 0.057 0.000 1.168 83 G CA 0.709 45.862 45.100 0.088 0.000 0.771 83 G HN 0.247 nan 8.290 nan 0.000 0.551 84 Y N 1.314 121.611 120.300 -0.005 0.000 2.293 84 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 84 Y C 2.872 178.804 175.900 0.053 0.000 1.137 84 Y CA 1.331 59.488 58.100 0.095 0.000 1.202 84 Y CB -0.151 38.266 38.460 -0.072 0.000 0.990 84 Y HN 0.334 nan 8.280 nan 0.000 0.537 85 E N -0.359 119.826 120.200 -0.026 0.000 2.106 85 E HA -0.269 4.082 4.350 0.001 0.000 0.192 85 E C 2.007 178.598 176.600 -0.015 0.000 0.984 85 E CA 1.248 57.627 56.400 -0.035 0.000 0.806 85 E CB -0.172 29.480 29.700 -0.081 0.000 0.750 85 E HN 0.373 nan 8.360 nan 0.000 0.458 86 Q N 1.013 120.775 119.800 -0.064 0.000 2.016 86 Q HA -0.116 4.224 4.340 0.001 0.000 0.200 86 Q C 2.119 177.962 176.000 -0.261 0.000 0.978 86 Q CA 2.177 57.841 55.803 -0.232 0.000 0.833 86 Q CB -0.595 28.009 28.738 -0.223 0.000 0.895 86 Q HN 0.108 nan 8.270 nan 0.000 0.427 87 T N 1.454 115.988 114.554 -0.032 0.000 2.759 87 T HA -0.159 4.191 4.350 0.001 0.000 0.269 87 T C 1.609 176.271 174.700 -0.063 0.000 1.042 87 T CA 1.273 63.429 62.100 0.093 0.000 1.140 87 T CB -0.420 68.426 68.868 -0.037 0.000 0.864 87 T HN 0.315 nan 8.240 nan 0.000 0.455 88 L N 1.531 122.733 121.223 -0.036 0.000 1.994 88 L HA 0.002 4.342 4.340 0.001 0.000 0.208 88 L C 2.312 179.220 176.870 0.064 0.000 1.071 88 L CA 1.995 56.858 54.840 0.038 0.000 0.745 88 L CB -0.723 41.492 42.059 0.259 0.000 0.892 88 L HN 0.068 nan 8.230 nan 0.000 0.431 89 K N -1.261 119.153 120.400 0.023 0.000 2.001 89 K HA -0.278 4.043 4.320 0.001 0.000 0.214 89 K C 2.195 178.871 176.600 0.126 0.000 1.050 89 K CA 2.454 58.752 56.287 0.019 0.000 0.934 89 K CB -0.706 31.735 32.500 -0.098 0.000 0.718 89 K HN 0.503 nan 8.250 nan 0.000 0.443 90 Y N 0.225 120.583 120.300 0.097 0.000 2.069 90 Y HA -0.321 4.230 4.550 0.001 0.000 0.278 90 Y C 2.395 178.389 175.900 0.158 0.000 1.175 90 Y CA 0.694 58.867 58.100 0.122 0.000 1.134 90 Y CB -0.224 38.183 38.460 -0.088 0.000 0.965 90 Y HN 0.147 nan 8.280 nan 0.000 0.498 91 L N 0.742 122.164 121.223 0.330 0.000 2.013 91 L HA -0.275 4.065 4.340 0.001 0.000 0.212 91 L C 2.099 179.096 176.870 0.212 0.000 1.073 91 L CA 1.850 56.855 54.840 0.274 0.000 0.753 91 L CB -0.615 41.516 42.059 0.120 0.000 0.890 91 L HN 0.112 nan 8.230 nan 0.000 0.432 92 K N -1.732 118.770 120.400 0.169 0.000 2.147 92 K HA -0.136 4.185 4.320 0.001 0.000 0.205 92 K C 1.799 178.462 176.600 0.105 0.000 1.049 92 K CA 1.688 58.052 56.287 0.128 0.000 0.936 92 K CB -0.294 32.269 32.500 0.104 0.000 0.722 92 K HN 0.431 nan 8.250 nan 0.000 0.446 93 T N 0.401 115.027 114.554 0.121 0.000 2.612 93 T HA -0.074 4.277 4.350 0.001 0.000 0.251 93 T C 0.884 175.562 174.700 -0.037 0.000 1.090 93 T CA 0.855 62.961 62.100 0.009 0.000 1.198 93 T CB -0.430 68.419 68.868 -0.031 0.000 0.878 93 T HN 0.012 nan 8.240 nan 0.000 0.401 97 N N 0.714 119.442 118.700 0.047 0.000 2.523 97 N HA 0.154 4.894 4.740 0.001 0.000 0.208 97 N C 0.280 175.815 175.510 0.041 0.000 1.313 97 N CA 0.323 53.400 53.050 0.045 0.000 0.853 97 N CB 0.024 38.531 38.487 0.034 0.000 1.090 97 N HN 0.134 nan 8.380 nan 0.000 0.463 98 V N 1.759 121.701 119.914 0.047 0.000 2.485 98 V HA -0.009 4.111 4.120 0.001 0.000 0.287 98 V C 0.650 176.763 176.094 0.031 0.000 1.022 98 V CA -0.296 62.022 62.300 0.030 0.000 1.067 98 V CB 0.216 32.060 31.823 0.035 0.000 0.967 98 V HN 0.089 nan 8.190 nan 0.000 0.479 99 L N 5.040 126.268 121.223 0.008 0.000 2.305 99 L HA 0.317 4.657 4.340 0.001 0.000 0.281 99 L C 1.097 177.955 176.870 -0.020 0.000 1.085 99 L CA 0.191 55.036 54.840 0.008 0.000 0.813 99 L CB 1.012 43.073 42.059 0.003 0.000 1.157 99 L HN 0.602 nan 8.230 nan 0.000 0.436 100 I N 2.096 122.662 120.570 -0.007 0.000 2.300 100 I HA -0.303 3.867 4.170 0.001 0.000 0.252 100 I C 2.187 178.281 176.117 -0.038 0.000 1.119 100 I CA 2.035 63.322 61.300 -0.022 0.000 1.384 100 I CB 0.049 38.012 38.000 -0.061 0.000 1.062 100 I HN 0.856 nan 8.210 nan 0.000 0.426 101 S N -1.296 114.383 115.700 -0.035 0.000 2.607 101 S HA 0.017 4.487 4.470 0.001 0.000 0.224 101 S C 1.567 176.139 174.600 -0.045 0.000 0.969 101 S CA 0.625 58.806 58.200 -0.031 0.000 0.927 101 S CB -0.437 62.751 63.200 -0.021 0.000 0.772 101 S HN 0.649 nan 8.310 nan 0.000 0.533 102 E N 0.573 120.731 120.200 -0.068 0.000 2.389 102 E HA 0.304 4.654 4.350 0.001 0.000 0.199 102 E C -0.084 176.433 176.600 -0.138 0.000 0.978 102 E CA -0.227 56.127 56.400 -0.076 0.000 0.912 102 E CB 0.152 29.819 29.700 -0.054 0.000 0.907 102 E HN 0.558 nan 8.360 nan 0.000 0.494 103 I N 2.739 123.163 120.570 -0.244 0.000 2.752 103 I HA -0.051 4.120 4.170 0.001 0.000 0.289 103 I C 0.682 176.531 176.117 -0.446 0.000 1.197 103 I CA 0.385 61.395 61.300 -0.483 0.000 1.432 103 I CB 0.255 37.641 38.000 -1.023 0.000 1.359 103 I HN 0.017 nan 8.210 nan 0.000 0.571 104 T N 1.930 116.297 114.554 -0.311 0.000 2.916 104 T HA 0.594 4.944 4.350 0.001 0.000 0.292 104 T C 0.839 175.535 174.700 -0.005 0.000 1.064 104 T CA -0.329 61.705 62.100 -0.110 0.000 1.011 104 T CB 1.872 70.714 68.868 -0.044 0.000 1.152 104 T HN 0.570 nan 8.240 nan 0.000 0.510 105 A N 1.217 124.105 122.820 0.113 0.000 1.986 105 A HA -0.031 4.289 4.320 0.001 0.000 0.220 105 A C 2.415 180.087 177.584 0.146 0.000 1.171 105 A CA 2.305 54.453 52.037 0.185 0.000 0.640 105 A CB -1.432 17.646 19.000 0.130 0.000 0.811 105 A HN 0.812 nan 8.150 nan 0.000 0.451 106 S N -0.560 115.183 115.700 0.071 0.000 2.348 106 S HA -0.070 4.401 4.470 0.001 0.000 0.219 106 S C 2.303 176.921 174.600 0.029 0.000 1.033 106 S CA 1.073 59.297 58.200 0.041 0.000 0.974 106 S CB -0.335 62.876 63.200 0.018 0.000 0.868 106 S HN 0.623 nan 8.310 nan 0.000 0.459 107 S N 0.711 116.415 115.700 0.005 0.000 2.369 107 S HA -0.206 4.264 4.470 0.001 0.000 0.225 107 S C 1.609 176.220 174.600 0.018 0.000 1.043 107 S CA 1.867 60.057 58.200 -0.016 0.000 1.074 107 S CB -0.624 62.528 63.200 -0.079 0.000 0.962 107 S HN 0.615 nan 8.310 nan 0.000 0.433 108 Y N 1.903 122.150 120.300 -0.088 0.000 2.081 108 Y HA -0.300 4.250 4.550 0.001 0.000 0.280 108 Y C 2.739 178.658 175.900 0.033 0.000 1.163 108 Y CA 2.268 60.369 58.100 0.001 0.000 1.135 108 Y CB -0.475 38.081 38.460 0.159 0.000 0.970 108 Y HN 0.197 nan 8.280 nan 0.000 0.498 109 Q N 0.893 120.699 119.800 0.009 0.000 2.096 109 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 109 Q C 2.362 178.288 176.000 -0.122 0.000 0.982 109 Q CA 2.121 57.868 55.803 -0.093 0.000 0.850 109 Q CB -0.429 28.311 28.738 0.003 0.000 0.901 109 Q HN 0.506 nan 8.270 nan 0.000 0.422 110 R N -0.962 119.498 120.500 -0.066 0.000 2.066 110 R HA -0.059 4.281 4.340 0.001 0.000 0.232 110 R C 2.079 178.340 176.300 -0.065 0.000 1.131 110 R CA 1.304 57.373 56.100 -0.052 0.000 0.955 110 R CB -0.421 29.867 30.300 -0.021 0.000 0.851 110 R HN 0.327 nan 8.270 nan 0.000 0.432 111 A N 0.607 123.381 122.820 -0.077 0.000 1.902 111 A HA -0.153 4.167 4.320 0.001 0.000 0.217 111 A C 1.980 179.469 177.584 -0.157 0.000 1.181 111 A CA 1.087 53.091 52.037 -0.054 0.000 0.623 111 A CB -0.476 18.515 19.000 -0.014 0.000 0.818 111 A HN 0.283 nan 8.150 nan 0.000 0.443 112 L N 0.454 121.505 121.223 -0.287 0.000 2.083 112 L HA -0.154 4.187 4.340 0.001 0.000 0.209 112 L C 2.194 178.962 176.870 -0.171 0.000 1.083 112 L CA 1.578 56.227 54.840 -0.317 0.000 0.752 112 L CB -0.708 41.073 42.059 -0.464 0.000 0.899 112 L HN 0.390 nan 8.230 nan 0.000 0.433 113 N N -0.397 118.223 118.700 -0.134 0.000 2.080 113 N HA -0.220 4.521 4.740 0.001 0.000 0.189 113 N C 1.870 177.325 175.510 -0.092 0.000 1.036 113 N CA 1.071 54.063 53.050 -0.096 0.000 0.846 113 N CB -0.185 38.255 38.487 -0.078 0.000 1.015 113 N HN 0.129 nan 8.380 nan 0.000 0.423 114 K N 1.220 121.584 120.400 -0.059 0.000 2.089 114 K HA -0.149 4.172 4.320 0.001 0.000 0.210 114 K C 1.883 178.477 176.600 -0.010 0.000 1.048 114 K CA 1.113 57.393 56.287 -0.011 0.000 0.926 114 K CB -0.836 31.725 32.500 0.102 0.000 0.714 114 K HN 0.144 nan 8.250 nan 0.000 0.448 115 F N 0.350 120.103 119.950 -0.329 0.000 2.146 115 F HA -0.028 4.500 4.527 0.001 0.000 0.298 115 F C 1.892 177.552 175.800 -0.233 0.000 1.096 115 F CA 1.511 59.168 58.000 -0.572 0.000 1.275 115 F CB -0.578 37.773 39.000 -1.080 0.000 1.008 115 F HN 0.096 nan 8.300 nan 0.000 0.480 116 A N 0.500 123.327 122.820 0.011 0.000 2.070 116 A HA -0.199 4.122 4.320 0.001 0.000 0.220 116 A C 1.803 179.311 177.584 -0.127 0.000 1.159 116 A CA 1.448 53.479 52.037 -0.010 0.000 0.656 116 A CB -1.080 17.914 19.000 -0.010 0.000 0.800 116 A HN 0.684 nan 8.150 nan 0.000 0.453 117 E N -0.281 119.776 120.200 -0.239 0.000 2.416 117 E HA 0.023 4.374 4.350 0.001 0.000 0.189 117 E C 0.374 176.818 176.600 -0.261 0.000 1.091 117 E CA 0.905 57.079 56.400 -0.377 0.000 0.889 117 E CB -0.457 28.695 29.700 -0.913 0.000 1.015 117 E HN 0.510 nan 8.360 nan 0.000 0.479 118 T N -3.075 111.298 114.554 -0.301 0.000 3.622 118 T HA 0.129 4.479 4.350 0.001 0.000 0.312 118 T C -0.169 174.042 174.700 -0.815 0.000 0.888 118 T CA -0.565 61.263 62.100 -0.453 0.000 0.957 118 T CB -0.128 68.456 68.868 -0.473 0.000 1.200 118 T HN 0.151 nan 8.240 nan 0.000 0.633 119 H N 0.420 119.287 119.070 -0.338 0.000 2.961 119 H HA 0.747 5.304 4.556 0.001 0.000 0.371 119 H C -0.296 174.966 175.328 -0.109 0.000 1.190 119 H CA -0.773 55.091 56.048 -0.307 0.000 1.138 119 H CB 2.057 31.422 29.762 -0.662 0.000 1.816 119 H HN 0.351 nan 8.280 nan 0.000 0.551 120 A N 1.330 124.206 122.820 0.092 0.000 2.346 120 A HA 0.103 4.423 4.320 0.001 0.000 0.252 120 A C 1.665 179.313 177.584 0.107 0.000 1.089 120 A CA -0.101 51.985 52.037 0.083 0.000 0.797 120 A CB 0.530 19.575 19.000 0.076 0.000 1.047 120 A HN 0.868 nan 8.150 nan 0.000 0.494 121 K N 0.579 121.026 120.400 0.078 0.000 1.991 121 K HA -0.189 4.132 4.320 0.001 0.000 0.212 121 K C 2.100 178.751 176.600 0.085 0.000 1.049 121 K CA 1.784 58.114 56.287 0.072 0.000 0.932 121 K CB -0.455 32.074 32.500 0.048 0.000 0.717 121 K HN 0.772 nan 8.250 nan 0.000 0.441 122 A N 0.548 123.415 122.820 0.079 0.000 1.927 122 A HA -0.252 4.068 4.320 0.001 0.000 0.220 122 A C 2.219 179.869 177.584 0.109 0.000 1.185 122 A CA 2.522 54.608 52.037 0.082 0.000 0.639 122 A CB -1.034 18.010 19.000 0.074 0.000 0.820 122 A HN 0.516 nan 8.150 nan 0.000 0.451 123 S N -1.804 113.981 115.700 0.142 0.000 2.345 123 S HA -0.155 4.316 4.470 0.001 0.000 0.220 123 S C 2.220 176.950 174.600 0.216 0.000 1.031 123 S CA 2.215 60.533 58.200 0.197 0.000 0.996 123 S CB -0.681 62.663 63.200 0.240 0.000 0.882 123 S HN 0.666 nan 8.310 nan 0.000 0.445 124 T N 0.953 115.661 114.554 0.257 0.000 2.759 124 T HA -0.118 4.233 4.350 0.001 0.000 0.269 124 T C 1.840 176.566 174.700 0.043 0.000 1.042 124 T CA 1.971 64.176 62.100 0.177 0.000 1.140 124 T CB -0.443 68.567 68.868 0.236 0.000 0.864 124 T HN 0.535 nan 8.240 nan 0.000 0.455 125 K N -0.229 120.221 120.400 0.083 0.000 2.026 125 K HA -0.052 4.269 4.320 0.001 0.000 0.208 125 K C 2.437 179.087 176.600 0.083 0.000 1.048 125 K CA 1.577 57.918 56.287 0.090 0.000 0.929 125 K CB -0.861 31.686 32.500 0.079 0.000 0.713 125 K HN 0.412 nan 8.250 nan 0.000 0.439 126 G N 0.868 109.713 108.800 0.075 0.000 2.469 126 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 126 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 126 G C 1.318 176.228 174.900 0.016 0.000 1.150 126 G CA 0.906 46.035 45.100 0.048 0.000 0.763 126 G HN 0.422 nan 8.290 nan 0.000 0.561 127 F N 1.483 121.338 119.950 -0.158 0.000 2.046 127 F HA -0.111 4.417 4.527 0.001 0.000 0.297 127 F C 2.454 178.142 175.800 -0.186 0.000 1.123 127 F CA 1.987 59.821 58.000 -0.276 0.000 1.199 127 F CB -0.940 37.628 39.000 -0.720 0.000 0.972 127 F HN 0.318 nan 8.300 nan 0.000 0.474 128 H N -0.290 118.587 119.070 -0.321 0.000 2.251 128 H HA -0.202 4.355 4.556 0.000 0.000 0.294 128 H C 2.523 177.721 175.328 -0.217 0.000 1.078 128 H CA 3.130 59.023 56.048 -0.259 0.000 1.246 128 H CB -1.136 28.590 29.762 -0.061 0.000 1.358 128 H HN 0.401 nan 8.280 nan 0.000 0.488 129 T N -0.163 114.199 114.554 -0.320 0.000 2.620 129 T HA -0.289 4.061 4.350 0.001 0.000 0.267 129 T C 2.243 176.760 174.700 -0.306 0.000 1.044 129 T CA 2.410 64.305 62.100 -0.341 0.000 1.161 129 T CB -0.299 68.492 68.868 -0.128 0.000 0.862 129 T HN 0.465 nan 8.240 nan 0.000 0.438 130 R N -0.167 120.180 120.500 -0.255 0.000 2.091 130 R HA -0.042 4.298 4.340 0.001 0.000 0.238 130 R C 2.608 178.839 176.300 -0.115 0.000 1.136 130 R CA 1.640 57.624 56.100 -0.193 0.000 0.959 130 R CB -0.701 29.427 30.300 -0.287 0.000 0.856 130 R HN 0.366 nan 8.270 nan 0.000 0.437 131 V N 0.880 120.606 119.914 -0.314 0.000 2.343 131 V HA -0.269 3.851 4.120 0.001 0.000 0.247 131 V C 2.454 178.334 176.094 -0.356 0.000 1.051 131 V CA 1.906 64.034 62.300 -0.286 0.000 1.036 131 V CB -0.600 30.916 31.823 -0.511 0.000 0.654 131 V HN 0.328 nan 8.190 nan 0.000 0.451 132 R N 0.524 120.735 120.500 -0.481 0.000 2.096 132 R HA -0.231 4.109 4.340 0.001 0.000 0.240 132 R C 2.309 178.345 176.300 -0.440 0.000 1.139 132 R CA 1.988 57.769 56.100 -0.532 0.000 0.952 132 R CB -0.593 29.341 30.300 -0.610 0.000 0.854 132 R HN 0.473 nan 8.270 nan 0.000 0.436 133 A N 0.369 122.973 122.820 -0.360 0.000 1.908 133 A HA -0.219 4.101 4.320 0.001 0.000 0.218 133 A C 2.193 179.378 177.584 -0.666 0.000 1.181 133 A CA 2.173 54.021 52.037 -0.316 0.000 0.627 133 A CB -0.805 18.158 19.000 -0.062 0.000 0.818 133 A HN 0.659 nan 8.150 nan 0.000 0.445 134 S N -0.504 114.550 115.700 -1.076 0.000 2.402 134 S HA -0.097 4.373 4.470 0.001 0.000 0.229 134 S C 1.618 175.769 174.600 -0.748 0.000 1.021 134 S CA 1.414 58.590 58.200 -1.707 0.000 0.974 134 S CB -0.515 61.937 63.200 -1.247 0.000 0.800 134 S HN 0.288 nan 8.310 nan 0.000 0.484 135 I N 2.099 122.363 120.570 -0.511 0.000 2.439 135 I HA -0.057 4.114 4.170 0.001 0.000 0.251 135 I C 2.632 178.532 176.117 -0.362 0.000 1.139 135 I CA 0.795 61.840 61.300 -0.424 0.000 1.438 135 I CB -0.551 37.099 38.000 -0.583 0.000 1.085 135 I HN 0.187 nan 8.210 nan 0.000 0.427 136 Q N -0.451 119.140 119.800 -0.349 0.000 1.985 136 Q HA -0.304 4.037 4.340 0.001 0.000 0.207 136 Q C 2.571 178.466 176.000 -0.174 0.000 0.996 136 Q CA 2.192 57.853 55.803 -0.237 0.000 0.851 136 Q CB -1.542 27.082 28.738 -0.189 0.000 0.921 136 Q HN 0.524 nan 8.270 nan 0.000 0.418 137 C N 0.480 119.681 119.300 -0.165 0.000 2.411 137 C HA -0.139 4.322 4.460 0.001 0.000 0.279 137 C C 2.769 177.721 174.990 -0.064 0.000 1.288 137 C CA 0.505 59.469 59.018 -0.090 0.000 1.764 137 C CB -1.229 26.456 27.740 -0.092 0.000 1.974 137 C HN 0.426 nan 8.230 nan 0.000 0.498 138 L N 0.520 121.677 121.223 -0.110 0.000 2.131 138 L HA -0.059 4.282 4.340 0.001 0.000 0.210 138 L C 2.174 178.975 176.870 -0.115 0.000 1.092 138 L CA 1.822 56.587 54.840 -0.126 0.000 0.759 138 L CB -0.633 41.258 42.059 -0.279 0.000 0.903 138 L HN 0.261 nan 8.230 nan 0.000 0.435 139 I N -1.068 119.423 120.570 -0.132 0.000 2.206 139 I HA -0.168 4.002 4.170 0.001 0.000 0.239 139 I C 2.449 178.525 176.117 -0.068 0.000 1.078 139 I CA 0.916 62.152 61.300 -0.108 0.000 1.367 139 I CB -1.198 36.724 38.000 -0.130 0.000 1.078 139 I HN 0.294 nan 8.210 nan 0.000 0.413 140 E N 1.187 121.350 120.200 -0.062 0.000 2.114 140 E HA -0.277 4.073 4.350 0.001 0.000 0.199 140 E C 1.991 178.583 176.600 -0.013 0.000 1.008 140 E CA 1.638 58.019 56.400 -0.033 0.000 0.810 140 E CB -0.004 29.681 29.700 -0.025 0.000 0.739 140 E HN 0.493 nan 8.360 nan 0.000 0.456 141 E N -1.515 118.681 120.200 -0.006 0.000 2.274 141 E HA -0.063 4.287 4.350 0.001 0.000 0.194 141 E C 1.113 177.714 176.600 0.002 0.000 0.996 141 E CA 0.677 57.085 56.400 0.014 0.000 0.840 141 E CB 0.031 29.753 29.700 0.037 0.000 0.772 141 E HN 0.455 nan 8.360 nan 0.000 0.491 142 G N 0.618 109.408 108.800 -0.017 0.000 2.141 142 G HA2 -0.322 3.639 3.960 0.001 0.000 0.231 142 G HA3 -0.322 3.639 3.960 0.001 0.000 0.231 142 G C 0.809 175.697 174.900 -0.021 0.000 0.984 142 G CA 0.389 45.478 45.100 -0.019 0.000 0.660 142 G HN 0.200 nan 8.290 nan 0.000 0.525 143 R N -1.202 119.281 120.500 -0.028 0.000 2.161 143 R HA 0.342 4.683 4.340 0.001 0.000 0.213 143 R C 0.798 177.069 176.300 -0.049 0.000 1.055 143 R CA 0.765 56.846 56.100 -0.032 0.000 0.996 143 R CB 0.233 30.514 30.300 -0.033 0.000 0.901 143 R HN 0.383 nan 8.270 nan 0.000 0.456 144 L N 0.897 122.081 121.223 -0.064 0.000 2.343 144 L HA 0.177 4.518 4.340 0.001 0.000 0.278 144 L C 0.452 177.290 176.870 -0.053 0.000 0.996 144 L CA -0.321 54.481 54.840 -0.063 0.000 0.831 144 L CB 1.826 43.827 42.059 -0.097 0.000 1.232 144 L HN -0.137 nan 8.230 nan 0.000 0.413 145 Q N 3.121 122.901 119.800 -0.033 0.000 2.079 145 Q HA -0.043 4.297 4.340 0.001 0.000 0.200 145 Q C -0.327 175.652 176.000 -0.034 0.000 0.974 145 Q CA 1.381 57.167 55.803 -0.028 0.000 0.840 145 Q CB -0.201 28.528 28.738 -0.016 0.000 0.898 145 Q HN 0.681 nan 8.270 nan 0.000 0.430 146 K N 0.440 120.824 120.400 -0.026 0.000 2.427 146 K HA 0.447 4.767 4.320 0.001 0.000 0.252 146 K C -1.417 175.149 176.600 -0.056 0.000 0.931 146 K CA -0.781 55.487 56.287 -0.032 0.000 0.793 146 K CB 1.848 34.347 32.500 -0.001 0.000 1.211 146 K HN -0.302 nan 8.250 nan 0.000 0.426 147 D N 2.623 122.941 120.400 -0.136 0.000 2.339 147 D HA 0.119 4.760 4.640 0.001 0.000 0.241 147 D C 0.548 176.682 176.300 -0.276 0.000 1.183 147 D CA -0.796 53.015 54.000 -0.315 0.000 0.859 147 D CB 0.341 40.951 40.800 -0.317 0.000 1.067 147 D HN 0.521 nan 8.370 nan 0.000 0.484 148 F N 1.226 121.076 119.950 -0.168 0.000 2.206 148 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 148 F C 2.233 177.930 175.800 -0.171 0.000 1.090 148 F CA 0.753 58.669 58.000 -0.140 0.000 1.323 148 F CB -1.653 37.273 39.000 -0.124 0.000 1.028 148 F HN 0.326 nan 8.300 nan 0.000 0.492 149 T N -2.738 111.390 114.554 -0.710 0.000 3.219 149 T HA -0.112 4.238 4.350 0.001 0.000 0.264 149 T C 1.569 176.215 174.700 -0.090 0.000 1.178 149 T CA 1.068 62.890 62.100 -0.462 0.000 1.057 149 T CB -1.240 67.148 68.868 -0.801 0.000 0.919 149 T HN 0.523 nan 8.240 nan 0.000 0.545 150 T N 1.320 115.805 114.554 -0.114 0.000 2.558 150 T HA -0.045 4.305 4.350 0.001 0.000 0.247 150 T C 2.066 176.779 174.700 0.023 0.000 1.146 150 T CA 0.764 62.833 62.100 -0.051 0.000 1.289 150 T CB -0.218 68.611 68.868 -0.066 0.000 0.905 150 T HN 0.364 nan 8.240 nan 0.000 0.397 151 R N 0.523 121.039 120.500 0.028 0.000 2.115 151 R HA 0.155 4.495 4.340 0.001 0.000 0.226 151 R C 2.487 178.816 176.300 0.048 0.000 1.100 151 R CA 0.908 57.028 56.100 0.034 0.000 0.980 151 R CB -0.610 29.706 30.300 0.027 0.000 0.875 151 R HN 0.506 nan 8.270 nan 0.000 0.445 152 A N 1.066 123.939 122.820 0.088 0.000 2.292 152 A HA -0.079 4.242 4.320 0.001 0.000 0.209 152 A C 1.774 179.369 177.584 0.019 0.000 1.209 152 A CA 0.580 52.678 52.037 0.102 0.000 0.746 152 A CB -0.567 18.588 19.000 0.259 0.000 0.764 152 A HN 0.185 nan 8.150 nan 0.000 0.492 153 V N 0.043 119.965 119.914 0.012 0.000 3.398 153 V HA -0.072 4.048 4.120 0.001 0.000 0.275 153 V C 0.556 176.574 176.094 -0.127 0.000 1.207 153 V CA 1.056 63.318 62.300 -0.064 0.000 1.189 153 V CB -0.743 31.127 31.823 0.078 0.000 0.838 153 V HN 0.303 nan 8.190 nan 0.000 0.546 154 V N 3.091 122.945 119.914 -0.100 0.000 2.304 154 V HA 0.343 4.463 4.120 0.001 0.000 0.262 154 V C -0.076 175.944 176.094 -0.124 0.000 1.061 154 V CA -0.754 61.496 62.300 -0.083 0.000 0.872 154 V CB 0.836 32.635 31.823 -0.041 0.000 1.077 154 V HN 0.656 nan 8.190 nan 0.000 0.480 155 K N 3.429 123.744 120.400 -0.141 0.000 2.235 155 K HA 0.753 5.074 4.320 0.001 0.000 0.266 155 K C 0.663 177.224 176.600 -0.066 0.000 0.980 155 K CA -0.354 55.850 56.287 -0.139 0.000 0.849 155 K CB 1.174 33.566 32.500 -0.179 0.000 1.098 155 K HN 0.396 nan 8.250 nan 0.000 0.445 156 G N 2.393 111.161 108.800 -0.054 0.000 2.311 156 G HA2 0.348 4.309 3.960 0.001 0.000 0.274 156 G HA3 0.348 4.309 3.960 0.001 0.000 0.274 156 G C -0.395 174.505 174.900 0.001 0.000 1.511 156 G CA 0.635 45.721 45.100 -0.022 0.000 1.041 156 G HN 0.880 nan 8.290 nan 0.000 0.527 157 L N -4.611 116.621 121.223 0.015 0.000 2.940 157 L HA 0.439 4.780 4.340 0.001 0.000 0.270 157 L C -0.421 176.478 176.870 0.048 0.000 1.030 157 L CA -1.350 53.511 54.840 0.035 0.000 0.928 157 L CB 1.278 43.358 42.059 0.034 0.000 1.506 157 L HN 0.657 nan 8.230 nan 0.000 0.405 158 E N 0.559 120.794 120.200 0.058 0.000 2.708 158 E HA -0.080 4.271 4.350 0.001 0.000 0.260 158 E C -0.319 176.394 176.600 0.189 0.000 0.937 158 E CA 0.837 57.287 56.400 0.083 0.000 0.953 158 E CB -0.307 29.435 29.700 0.070 0.000 0.915 158 E HN 0.880 nan 8.360 nan 0.000 0.487 159 H N 0.906 119.995 119.070 0.031 0.000 3.045 159 H HA -0.143 4.413 4.556 0.001 0.000 0.273 159 H C -0.308 175.128 175.328 0.180 0.000 1.289 159 H CA 1.107 57.206 56.048 0.084 0.000 1.134 159 H CB -1.975 27.810 29.762 0.039 0.000 1.290 159 H HN 0.856 nan 8.280 nan 0.000 0.387 160 H N 0.000 119.062 119.070 -0.014 0.000 2.539 160 H HA 0.000 4.557 4.556 0.001 0.000 0.296 160 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 160 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 160 H HN 0.000 nan 8.280 nan 0.000 0.496