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_A DATA FIRST_RESID 55 DATA SEQUENCE PIKQEISEYF KDWXELYKKN AIDEXTYKGY EQTLKYLKTY XPNVLISEIT DATA SEQUENCE ASSYQRALNK FAETHAKAST KGFHTRVRAS IQCLIEEGRL QKDFTTRAVV DATA SEQUENCE KGLEH 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 55 P HA 0.000 nan 4.420 nan 0.000 0.216 55 P C 0.000 177.297 177.300 -0.006 0.000 1.155 55 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 55 P CB 0.000 31.702 31.700 0.003 0.000 0.726 56 I N 1.067 121.627 120.570 -0.016 0.000 2.521 56 I HA 0.364 4.534 4.170 0.001 0.000 0.277 56 I C -1.014 175.094 176.117 -0.016 0.000 1.054 56 I CA -0.518 60.765 61.300 -0.028 0.000 1.117 56 I CB 0.875 38.825 38.000 -0.083 0.000 1.217 56 I HN 0.145 nan 8.210 nan 0.000 0.469 57 K N 6.643 127.047 120.400 0.007 0.000 2.389 57 K HA 0.570 4.890 4.320 0.001 0.000 0.261 57 K C -0.932 175.691 176.600 0.038 0.000 1.014 57 K CA -0.287 56.011 56.287 0.019 0.000 0.920 57 K CB 1.521 34.034 32.500 0.022 0.000 1.149 57 K HN 0.739 nan 8.250 nan 0.000 0.444 58 Q N 1.460 121.286 119.800 0.044 0.000 2.900 58 Q HA 0.138 4.479 4.340 0.001 0.000 0.297 58 Q C -1.319 174.735 176.000 0.090 0.000 0.889 58 Q CA -0.547 55.305 55.803 0.081 0.000 0.777 58 Q CB 1.490 30.301 28.738 0.122 0.000 1.518 58 Q HN 0.497 nan 8.270 nan 0.000 0.430 59 E N 1.531 121.803 120.200 0.120 0.000 2.313 59 E HA 0.073 4.423 4.350 0.001 0.000 0.276 59 E C 0.792 177.501 176.600 0.182 0.000 1.031 59 E CA -0.117 56.358 56.400 0.124 0.000 0.857 59 E CB 1.149 30.922 29.700 0.120 0.000 1.040 59 E HN 0.492 nan 8.360 nan 0.000 0.408 60 I N 3.269 123.937 120.570 0.162 0.000 2.151 60 I HA -0.355 3.815 4.170 0.001 0.000 0.243 60 I C 2.122 178.422 176.117 0.304 0.000 1.080 60 I CA 2.181 63.617 61.300 0.227 0.000 1.339 60 I CB -0.350 37.750 38.000 0.168 0.000 1.039 60 I HN 0.614 nan 8.210 nan 0.000 0.409 61 S N -0.248 115.590 115.700 0.231 0.000 2.353 61 S HA -0.307 4.164 4.470 0.001 0.000 0.222 61 S C 2.084 176.850 174.600 0.276 0.000 1.035 61 S CA 1.477 59.817 58.200 0.234 0.000 1.025 61 S CB -1.110 62.193 63.200 0.171 0.000 0.902 61 S HN 0.688 nan 8.310 nan 0.000 0.440 62 E N 0.448 120.787 120.200 0.232 0.000 2.049 62 E HA -0.263 4.088 4.350 0.001 0.000 0.198 62 E C 2.013 178.762 176.600 0.249 0.000 1.007 62 E CA 1.599 58.126 56.400 0.213 0.000 0.809 62 E CB -0.398 29.408 29.700 0.177 0.000 0.749 62 E HN 0.742 nan 8.360 nan 0.000 0.450 63 Y N 0.013 120.428 120.300 0.192 0.000 2.128 63 Y HA -0.287 4.264 4.550 0.002 0.000 0.284 63 Y C 2.010 178.076 175.900 0.278 0.000 1.154 63 Y CA 2.051 60.271 58.100 0.200 0.000 1.149 63 Y CB -0.612 37.943 38.460 0.159 0.000 0.976 63 Y HN 0.169 nan 8.280 nan 0.000 0.505 64 F N 1.398 121.390 119.950 0.070 0.000 2.091 64 F HA -0.297 4.230 4.527 0.000 0.000 0.299 64 F C 2.588 178.447 175.800 0.099 0.000 1.103 64 F CA 2.535 60.566 58.000 0.051 0.000 1.228 64 F CB -0.475 38.625 39.000 0.165 0.000 0.984 64 F HN 0.070 nan 8.300 nan 0.000 0.477 65 K N 0.202 120.759 120.400 0.262 0.000 2.009 65 K HA -0.269 4.052 4.320 0.001 0.000 0.210 65 K C 2.173 178.789 176.600 0.027 0.000 1.049 65 K CA 1.929 58.312 56.287 0.160 0.000 0.929 65 K CB -0.673 31.932 32.500 0.176 0.000 0.714 65 K HN 0.301 nan 8.250 nan 0.000 0.440 66 D N 0.308 120.712 120.400 0.007 0.000 2.126 66 D HA -0.216 4.424 4.640 0.001 0.000 0.190 66 D C 0.739 176.996 176.300 -0.071 0.000 1.001 66 D CA 1.007 54.994 54.000 -0.021 0.000 0.841 66 D CB -0.251 40.553 40.800 0.008 0.000 0.949 66 D HN 0.251 nan 8.370 nan 0.000 0.446 70 L N -0.066 121.000 121.223 -0.262 0.000 2.185 70 L HA 0.100 4.440 4.340 0.001 0.000 0.198 70 L C 1.576 178.127 176.870 -0.531 0.000 1.079 70 L CA 1.120 55.739 54.840 -0.368 0.000 0.780 70 L CB 0.007 41.861 42.059 -0.342 0.000 0.955 70 L HN 0.117 nan 8.230 nan 0.000 0.462 71 Y N -1.269 118.679 120.300 -0.587 0.000 2.462 71 Y HA 0.087 4.638 4.550 0.001 0.000 0.261 71 Y C 2.022 177.590 175.900 -0.554 0.000 1.146 71 Y CA 0.097 57.870 58.100 -0.546 0.000 1.283 71 Y CB 0.095 38.188 38.460 -0.613 0.000 1.090 71 Y HN -0.019 nan 8.280 nan 0.000 0.526 72 K N -0.488 119.624 120.400 -0.480 0.000 2.362 72 K HA 0.111 4.431 4.320 0.001 0.000 0.203 72 K C 1.722 178.127 176.600 -0.326 0.000 1.198 72 K CA 0.152 56.171 56.287 -0.446 0.000 0.908 72 K CB 0.095 32.163 32.500 -0.720 0.000 1.236 72 K HN -0.300 nan 8.250 nan 0.000 0.487 73 K N 1.453 121.663 120.400 -0.317 0.000 2.551 73 K HA -0.255 4.065 4.320 0.001 0.000 0.219 73 K C 1.092 177.352 176.600 -0.568 0.000 0.676 73 K CA 2.243 58.170 56.287 -0.599 0.000 0.864 73 K CB -1.076 31.187 32.500 -0.394 0.000 0.310 73 K HN 0.247 nan 8.250 nan 0.000 1.031 74 N N 0.332 118.806 118.700 -0.375 0.000 2.521 74 N HA -0.025 4.716 4.740 0.001 0.000 0.188 74 N C 1.361 176.746 175.510 -0.209 0.000 1.146 74 N CA 0.761 53.645 53.050 -0.276 0.000 0.893 74 N CB 0.145 38.504 38.487 -0.213 0.000 0.975 74 N HN 0.381 nan 8.380 nan 0.000 0.451 75 A N 0.697 123.388 122.820 -0.214 0.000 1.903 75 A HA 0.070 4.390 4.320 0.001 0.000 0.213 75 A C 1.149 178.660 177.584 -0.122 0.000 1.185 75 A CA 0.439 52.382 52.037 -0.156 0.000 0.628 75 A CB 0.030 18.935 19.000 -0.158 0.000 0.830 75 A HN 0.174 nan 8.150 nan 0.000 0.446 76 I N -0.243 120.245 120.570 -0.136 0.000 2.918 76 I HA 0.327 4.497 4.170 0.001 0.000 0.316 76 I C 0.074 176.165 176.117 -0.043 0.000 1.001 76 I CA -1.255 60.003 61.300 -0.070 0.000 1.142 76 I CB 0.990 38.954 38.000 -0.060 0.000 1.356 76 I HN 0.267 nan 8.210 nan 0.000 0.524 77 D N 2.761 123.166 120.400 0.009 0.000 2.443 77 D HA -0.034 4.607 4.640 0.001 0.000 0.234 77 D C -0.080 176.250 176.300 0.050 0.000 1.172 77 D CA 0.213 54.228 54.000 0.025 0.000 0.878 77 D CB 0.546 41.376 40.800 0.051 0.000 1.204 77 D HN 0.495 nan 8.370 nan 0.000 0.453 81 Y N 3.141 123.517 120.300 0.127 0.000 2.352 81 Y HA 0.056 4.607 4.550 0.000 0.000 0.292 81 Y C 2.110 178.132 175.900 0.204 0.000 1.136 81 Y CA 1.236 59.411 58.100 0.125 0.000 1.227 81 Y CB 0.010 38.471 38.460 0.002 0.000 0.991 81 Y HN -0.050 nan 8.280 nan 0.000 0.545 82 K N -0.096 120.422 120.400 0.197 0.000 2.113 82 K HA -0.161 4.160 4.320 0.001 0.000 0.208 82 K C 2.320 178.957 176.600 0.062 0.000 1.047 82 K CA 1.195 57.542 56.287 0.099 0.000 0.928 82 K CB -1.143 31.419 32.500 0.103 0.000 0.716 82 K HN 0.521 nan 8.250 nan 0.000 0.446 83 G N 0.150 109.025 108.800 0.124 0.000 2.446 83 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 83 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 83 G C 1.377 176.305 174.900 0.047 0.000 1.168 83 G CA 0.737 45.885 45.100 0.079 0.000 0.771 83 G HN 0.250 nan 8.290 nan 0.000 0.551 84 Y N 1.313 121.611 120.300 -0.003 0.000 2.293 84 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 84 Y C 2.873 178.806 175.900 0.055 0.000 1.137 84 Y CA 1.345 59.504 58.100 0.098 0.000 1.202 84 Y CB -0.138 38.282 38.460 -0.066 0.000 0.990 84 Y HN 0.336 nan 8.280 nan 0.000 0.537 85 E N -0.379 119.807 120.200 -0.023 0.000 2.106 85 E HA -0.262 4.088 4.350 0.001 0.000 0.192 85 E C 1.996 178.586 176.600 -0.016 0.000 0.984 85 E CA 1.221 57.601 56.400 -0.034 0.000 0.806 85 E CB -0.160 29.492 29.700 -0.079 0.000 0.750 85 E HN 0.378 nan 8.360 nan 0.000 0.458 86 Q N 1.002 120.763 119.800 -0.064 0.000 2.016 86 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 86 Q C 2.112 177.956 176.000 -0.260 0.000 0.978 86 Q CA 2.128 57.793 55.803 -0.230 0.000 0.833 86 Q CB -0.555 28.048 28.738 -0.225 0.000 0.895 86 Q HN 0.102 nan 8.270 nan 0.000 0.427 87 T N 1.477 116.009 114.554 -0.037 0.000 2.759 87 T HA -0.164 4.187 4.350 0.001 0.000 0.269 87 T C 1.618 176.281 174.700 -0.062 0.000 1.042 87 T CA 1.300 63.452 62.100 0.086 0.000 1.140 87 T CB -0.439 68.404 68.868 -0.040 0.000 0.864 87 T HN 0.321 nan 8.240 nan 0.000 0.455 88 L N 1.532 122.727 121.223 -0.047 0.000 1.994 88 L HA -0.019 4.322 4.340 0.001 0.000 0.208 88 L C 2.314 179.219 176.870 0.059 0.000 1.071 88 L CA 2.011 56.870 54.840 0.031 0.000 0.745 88 L CB -0.707 41.507 42.059 0.258 0.000 0.892 88 L HN 0.076 nan 8.230 nan 0.000 0.431 89 K N -1.292 119.120 120.400 0.020 0.000 2.001 89 K HA -0.274 4.047 4.320 0.001 0.000 0.214 89 K C 2.195 178.864 176.600 0.116 0.000 1.050 89 K CA 2.425 58.721 56.287 0.015 0.000 0.934 89 K CB -0.689 31.753 32.500 -0.098 0.000 0.718 89 K HN 0.506 nan 8.250 nan 0.000 0.443 90 Y N 0.237 120.589 120.300 0.086 0.000 2.069 90 Y HA -0.317 4.233 4.550 0.000 0.000 0.278 90 Y C 2.382 178.370 175.900 0.146 0.000 1.175 90 Y CA 0.672 58.836 58.100 0.107 0.000 1.134 90 Y CB -0.219 38.170 38.460 -0.118 0.000 0.965 90 Y HN 0.140 nan 8.280 nan 0.000 0.498 91 L N 0.752 122.164 121.223 0.315 0.000 2.043 91 L HA -0.276 4.064 4.340 0.001 0.000 0.212 91 L C 2.085 179.079 176.870 0.207 0.000 1.075 91 L CA 1.849 56.848 54.840 0.265 0.000 0.752 91 L CB -0.603 41.528 42.059 0.120 0.000 0.891 91 L HN 0.115 nan 8.230 nan 0.000 0.432 92 K N -1.778 118.721 120.400 0.166 0.000 2.147 92 K HA -0.128 4.193 4.320 0.001 0.000 0.205 92 K C 1.798 178.460 176.600 0.103 0.000 1.049 92 K CA 1.657 58.020 56.287 0.125 0.000 0.936 92 K CB -0.267 32.294 32.500 0.102 0.000 0.722 92 K HN 0.425 nan 8.250 nan 0.000 0.446 93 T N 0.347 114.973 114.554 0.120 0.000 2.673 93 T HA -0.060 4.290 4.350 0.001 0.000 0.248 93 T C 0.859 175.537 174.700 -0.036 0.000 1.080 93 T CA 0.797 62.904 62.100 0.011 0.000 1.203 93 T CB -0.409 68.444 68.868 -0.025 0.000 0.893 93 T HN 0.008 nan 8.240 nan 0.000 0.404 97 N N 0.715 119.443 118.700 0.046 0.000 2.523 97 N HA 0.151 4.891 4.740 0.001 0.000 0.208 97 N C 0.280 175.815 175.510 0.042 0.000 1.313 97 N CA 0.325 53.403 53.050 0.046 0.000 0.853 97 N CB 0.016 38.524 38.487 0.035 0.000 1.090 97 N HN 0.134 nan 8.380 nan 0.000 0.463 98 V N 1.772 121.714 119.914 0.046 0.000 2.485 98 V HA -0.011 4.109 4.120 0.001 0.000 0.287 98 V C 0.656 176.770 176.094 0.032 0.000 1.022 98 V CA -0.294 62.024 62.300 0.030 0.000 1.067 98 V CB 0.205 32.047 31.823 0.030 0.000 0.967 98 V HN 0.090 nan 8.190 nan 0.000 0.479 99 L N 5.039 126.270 121.223 0.014 0.000 2.305 99 L HA 0.313 4.654 4.340 0.001 0.000 0.281 99 L C 1.103 177.970 176.870 -0.005 0.000 1.085 99 L CA 0.202 55.052 54.840 0.017 0.000 0.813 99 L CB 1.006 43.073 42.059 0.013 0.000 1.157 99 L HN 0.606 nan 8.230 nan 0.000 0.436 100 I N 2.113 122.690 120.570 0.012 0.000 2.300 100 I HA -0.302 3.869 4.170 0.001 0.000 0.252 100 I C 2.181 178.307 176.117 0.016 0.000 1.119 100 I CA 2.030 63.338 61.300 0.013 0.000 1.384 100 I CB 0.053 38.035 38.000 -0.029 0.000 1.062 100 I HN 0.855 nan 8.210 nan 0.000 0.426 101 S N -1.307 114.393 115.700 0.001 0.000 2.603 101 S HA 0.025 4.496 4.470 0.001 0.000 0.220 101 S C 1.544 176.138 174.600 -0.009 0.000 0.967 101 S CA 0.610 58.813 58.200 0.005 0.000 0.920 101 S CB -0.434 62.767 63.200 0.001 0.000 0.773 101 S HN 0.653 nan 8.310 nan 0.000 0.529 102 E N 0.538 120.716 120.200 -0.037 0.000 2.413 102 E HA 0.312 4.662 4.350 0.001 0.000 0.203 102 E C -0.091 176.444 176.600 -0.108 0.000 0.957 102 E CA -0.241 56.129 56.400 -0.051 0.000 0.950 102 E CB 0.182 29.859 29.700 -0.038 0.000 0.957 102 E HN 0.557 nan 8.360 nan 0.000 0.497 103 I N 2.723 123.164 120.570 -0.215 0.000 2.752 103 I HA -0.049 4.121 4.170 0.001 0.000 0.289 103 I C 0.676 176.570 176.117 -0.372 0.000 1.197 103 I CA 0.399 61.418 61.300 -0.468 0.000 1.432 103 I CB 0.265 37.600 38.000 -1.109 0.000 1.359 103 I HN 0.018 nan 8.210 nan 0.000 0.571 104 T N 1.881 116.287 114.554 -0.248 0.000 2.916 104 T HA 0.592 4.942 4.350 0.001 0.000 0.292 104 T C 0.818 175.548 174.700 0.051 0.000 1.064 104 T CA -0.328 61.748 62.100 -0.039 0.000 1.011 104 T CB 1.863 70.726 68.868 -0.008 0.000 1.152 104 T HN 0.569 nan 8.240 nan 0.000 0.510 105 A N 1.212 124.120 122.820 0.147 0.000 1.986 105 A HA -0.029 4.291 4.320 0.001 0.000 0.220 105 A C 2.417 180.089 177.584 0.145 0.000 1.171 105 A CA 2.308 54.459 52.037 0.191 0.000 0.640 105 A CB -1.435 17.645 19.000 0.134 0.000 0.811 105 A HN 0.809 nan 8.150 nan 0.000 0.451 106 S N -0.533 115.213 115.700 0.077 0.000 2.348 106 S HA -0.074 4.396 4.470 0.001 0.000 0.219 106 S C 2.310 176.927 174.600 0.028 0.000 1.033 106 S CA 1.095 59.320 58.200 0.043 0.000 0.974 106 S CB -0.350 62.864 63.200 0.022 0.000 0.868 106 S HN 0.629 nan 8.310 nan 0.000 0.459 107 S N 0.699 116.404 115.700 0.009 0.000 2.377 107 S HA -0.216 4.255 4.470 0.001 0.000 0.224 107 S C 1.611 176.216 174.600 0.007 0.000 1.042 107 S CA 1.919 60.109 58.200 -0.015 0.000 1.086 107 S CB -0.659 62.497 63.200 -0.073 0.000 0.995 107 S HN 0.613 nan 8.310 nan 0.000 0.428 108 Y N 1.879 122.117 120.300 -0.103 0.000 2.114 108 Y HA -0.301 4.249 4.550 0.001 0.000 0.282 108 Y C 2.732 178.638 175.900 0.010 0.000 1.165 108 Y CA 2.252 60.328 58.100 -0.041 0.000 1.148 108 Y CB -0.434 38.054 38.460 0.046 0.000 0.972 108 Y HN 0.205 nan 8.280 nan 0.000 0.504 109 Q N 0.868 120.650 119.800 -0.029 0.000 2.096 109 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 109 Q C 2.357 178.279 176.000 -0.130 0.000 0.982 109 Q CA 2.057 57.791 55.803 -0.115 0.000 0.850 109 Q CB -0.412 28.321 28.738 -0.008 0.000 0.901 109 Q HN 0.505 nan 8.270 nan 0.000 0.422 110 R N -0.913 119.544 120.500 -0.072 0.000 2.066 110 R HA -0.059 4.281 4.340 0.001 0.000 0.232 110 R C 2.090 178.356 176.300 -0.055 0.000 1.131 110 R CA 1.312 57.384 56.100 -0.048 0.000 0.955 110 R CB -0.438 29.851 30.300 -0.019 0.000 0.851 110 R HN 0.322 nan 8.270 nan 0.000 0.432 111 A N 0.725 123.501 122.820 -0.073 0.000 1.908 111 A HA -0.171 4.150 4.320 0.001 0.000 0.218 111 A C 2.004 179.506 177.584 -0.136 0.000 1.181 111 A CA 1.180 53.191 52.037 -0.044 0.000 0.627 111 A CB -0.555 18.435 19.000 -0.017 0.000 0.818 111 A HN 0.292 nan 8.150 nan 0.000 0.445 112 L N 0.485 121.542 121.223 -0.278 0.000 2.046 112 L HA -0.176 4.165 4.340 0.001 0.000 0.208 112 L C 2.229 179.017 176.870 -0.137 0.000 1.077 112 L CA 1.676 56.338 54.840 -0.297 0.000 0.747 112 L CB -0.737 41.045 42.059 -0.461 0.000 0.896 112 L HN 0.397 nan 8.230 nan 0.000 0.432 113 N N -0.375 118.264 118.700 -0.101 0.000 2.058 113 N HA -0.229 4.511 4.740 0.001 0.000 0.191 113 N C 1.880 177.387 175.510 -0.006 0.000 1.037 113 N CA 1.162 54.186 53.050 -0.044 0.000 0.848 113 N CB -0.219 38.246 38.487 -0.037 0.000 1.021 113 N HN 0.139 nan 8.380 nan 0.000 0.422 114 K N 1.156 121.566 120.400 0.016 0.000 2.127 114 K HA -0.145 4.176 4.320 0.001 0.000 0.208 114 K C 1.880 178.535 176.600 0.091 0.000 1.047 114 K CA 1.072 57.406 56.287 0.078 0.000 0.927 114 K CB -0.789 31.803 32.500 0.152 0.000 0.716 114 K HN 0.148 nan 8.250 nan 0.000 0.450 115 F N 0.322 120.125 119.950 -0.244 0.000 2.146 115 F HA -0.014 4.514 4.527 0.001 0.000 0.298 115 F C 1.887 177.590 175.800 -0.161 0.000 1.096 115 F CA 1.467 59.169 58.000 -0.498 0.000 1.275 115 F CB -0.566 37.822 39.000 -1.020 0.000 1.008 115 F HN 0.091 nan 8.300 nan 0.000 0.480 116 A N 0.502 123.374 122.820 0.086 0.000 2.070 116 A HA -0.196 4.124 4.320 0.001 0.000 0.220 116 A C 1.787 179.352 177.584 -0.031 0.000 1.159 116 A CA 1.435 53.507 52.037 0.058 0.000 0.656 116 A CB -1.082 17.945 19.000 0.046 0.000 0.800 116 A HN 0.683 nan 8.150 nan 0.000 0.453 117 E N -0.264 119.906 120.200 -0.051 0.000 2.416 117 E HA 0.029 4.380 4.350 0.001 0.000 0.189 117 E C 0.367 176.885 176.600 -0.137 0.000 1.091 117 E CA 0.883 57.242 56.400 -0.069 0.000 0.889 117 E CB -0.469 29.207 29.700 -0.040 0.000 1.015 117 E HN 0.510 nan 8.360 nan 0.000 0.479 118 T N -3.181 111.224 114.554 -0.249 0.000 3.515 118 T HA 0.122 4.473 4.350 0.001 0.000 0.306 118 T C -0.145 174.054 174.700 -0.834 0.000 0.881 118 T CA -0.558 61.272 62.100 -0.450 0.000 0.930 118 T CB -0.135 68.456 68.868 -0.462 0.000 1.206 118 T HN 0.153 nan 8.240 nan 0.000 0.662 119 H N 0.431 119.300 119.070 -0.335 0.000 2.961 119 H HA 0.759 5.316 4.556 0.001 0.000 0.371 119 H C -0.282 174.975 175.328 -0.120 0.000 1.190 119 H CA -0.756 55.109 56.048 -0.306 0.000 1.138 119 H CB 2.055 31.436 29.762 -0.635 0.000 1.816 119 H HN 0.351 nan 8.280 nan 0.000 0.551 120 A N 1.255 124.116 122.820 0.069 0.000 2.346 120 A HA 0.106 4.426 4.320 0.001 0.000 0.252 120 A C 1.662 179.308 177.584 0.103 0.000 1.089 120 A CA -0.129 51.943 52.037 0.057 0.000 0.797 120 A CB 0.532 19.551 19.000 0.032 0.000 1.047 120 A HN 0.865 nan 8.150 nan 0.000 0.494 121 K N 0.604 121.055 120.400 0.085 0.000 1.991 121 K HA -0.190 4.131 4.320 0.001 0.000 0.212 121 K C 2.095 178.753 176.600 0.096 0.000 1.049 121 K CA 1.770 58.109 56.287 0.088 0.000 0.932 121 K CB -0.451 32.096 32.500 0.078 0.000 0.717 121 K HN 0.772 nan 8.250 nan 0.000 0.441 122 A N 0.583 123.456 122.820 0.088 0.000 1.927 122 A HA -0.253 4.068 4.320 0.001 0.000 0.220 122 A C 2.222 179.872 177.584 0.110 0.000 1.185 122 A CA 2.526 54.615 52.037 0.088 0.000 0.639 122 A CB -1.046 18.000 19.000 0.076 0.000 0.820 122 A HN 0.518 nan 8.150 nan 0.000 0.451 123 S N -1.797 113.987 115.700 0.139 0.000 2.355 123 S HA -0.157 4.313 4.470 0.001 0.000 0.222 123 S C 2.222 176.949 174.600 0.212 0.000 1.031 123 S CA 2.238 60.554 58.200 0.193 0.000 0.993 123 S CB -0.677 62.664 63.200 0.235 0.000 0.859 123 S HN 0.670 nan 8.310 nan 0.000 0.453 124 T N 0.896 115.603 114.554 0.256 0.000 2.788 124 T HA -0.105 4.245 4.350 0.001 0.000 0.268 124 T C 1.837 176.564 174.700 0.044 0.000 1.044 124 T CA 1.937 64.135 62.100 0.163 0.000 1.139 124 T CB -0.435 68.579 68.868 0.243 0.000 0.867 124 T HN 0.531 nan 8.240 nan 0.000 0.454 125 K N -0.219 120.234 120.400 0.087 0.000 2.026 125 K HA -0.054 4.266 4.320 0.001 0.000 0.208 125 K C 2.432 179.083 176.600 0.086 0.000 1.048 125 K CA 1.592 57.936 56.287 0.095 0.000 0.929 125 K CB -0.850 31.701 32.500 0.085 0.000 0.713 125 K HN 0.413 nan 8.250 nan 0.000 0.439 126 G N 0.802 109.647 108.800 0.075 0.000 2.440 126 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 126 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 126 G C 1.313 176.223 174.900 0.016 0.000 1.154 126 G CA 0.851 45.979 45.100 0.046 0.000 0.767 126 G HN 0.415 nan 8.290 nan 0.000 0.552 127 F N 1.521 121.376 119.950 -0.158 0.000 2.046 127 F HA -0.111 4.416 4.527 0.001 0.000 0.297 127 F C 2.446 178.140 175.800 -0.176 0.000 1.123 127 F CA 1.959 59.795 58.000 -0.274 0.000 1.199 127 F CB -0.956 37.612 39.000 -0.721 0.000 0.972 127 F HN 0.321 nan 8.300 nan 0.000 0.474 128 H N -0.300 118.571 119.070 -0.331 0.000 2.254 128 H HA -0.200 4.356 4.556 0.000 0.000 0.294 128 H C 2.526 177.730 175.328 -0.207 0.000 1.071 128 H CA 3.167 59.062 56.048 -0.254 0.000 1.228 128 H CB -1.147 28.586 29.762 -0.048 0.000 1.358 128 H HN 0.398 nan 8.280 nan 0.000 0.495 129 T N -0.153 114.209 114.554 -0.320 0.000 2.620 129 T HA -0.302 4.049 4.350 0.001 0.000 0.267 129 T C 2.244 176.766 174.700 -0.297 0.000 1.044 129 T CA 2.468 64.367 62.100 -0.335 0.000 1.161 129 T CB -0.318 68.478 68.868 -0.120 0.000 0.862 129 T HN 0.470 nan 8.240 nan 0.000 0.438 130 R N -0.170 120.183 120.500 -0.245 0.000 2.091 130 R HA -0.048 4.292 4.340 0.001 0.000 0.238 130 R C 2.608 178.850 176.300 -0.096 0.000 1.136 130 R CA 1.676 57.669 56.100 -0.178 0.000 0.959 130 R CB -0.713 29.424 30.300 -0.271 0.000 0.856 130 R HN 0.373 nan 8.270 nan 0.000 0.437 131 V N 0.854 120.592 119.914 -0.294 0.000 2.343 131 V HA -0.263 3.857 4.120 0.001 0.000 0.247 131 V C 2.448 178.352 176.094 -0.318 0.000 1.051 131 V CA 1.883 64.028 62.300 -0.258 0.000 1.036 131 V CB -0.601 30.932 31.823 -0.483 0.000 0.654 131 V HN 0.327 nan 8.190 nan 0.000 0.451 132 R N 0.548 120.783 120.500 -0.442 0.000 2.096 132 R HA -0.219 4.121 4.340 0.001 0.000 0.240 132 R C 2.328 178.384 176.300 -0.405 0.000 1.139 132 R CA 1.940 57.751 56.100 -0.481 0.000 0.952 132 R CB -0.597 29.360 30.300 -0.572 0.000 0.854 132 R HN 0.466 nan 8.270 nan 0.000 0.436 133 A N 0.418 123.037 122.820 -0.335 0.000 1.917 133 A HA -0.229 4.091 4.320 0.001 0.000 0.219 133 A C 2.193 179.386 177.584 -0.652 0.000 1.182 133 A CA 2.229 54.087 52.037 -0.298 0.000 0.633 133 A CB -0.837 18.135 19.000 -0.047 0.000 0.819 133 A HN 0.660 nan 8.150 nan 0.000 0.448 134 S N -0.584 114.478 115.700 -1.063 0.000 2.423 134 S HA -0.090 4.381 4.470 0.001 0.000 0.231 134 S C 1.611 175.768 174.600 -0.737 0.000 1.014 134 S CA 1.400 58.585 58.200 -1.693 0.000 0.965 134 S CB -0.504 61.950 63.200 -1.244 0.000 0.785 134 S HN 0.289 nan 8.310 nan 0.000 0.495 135 I N 2.066 122.338 120.570 -0.496 0.000 2.439 135 I HA -0.050 4.121 4.170 0.001 0.000 0.251 135 I C 2.628 178.520 176.117 -0.375 0.000 1.139 135 I CA 0.782 61.825 61.300 -0.429 0.000 1.438 135 I CB -0.549 37.106 38.000 -0.574 0.000 1.085 135 I HN 0.185 nan 8.210 nan 0.000 0.427 136 Q N -0.445 119.145 119.800 -0.350 0.000 1.985 136 Q HA -0.302 4.039 4.340 0.001 0.000 0.207 136 Q C 2.572 178.462 176.000 -0.183 0.000 0.996 136 Q CA 2.182 57.840 55.803 -0.241 0.000 0.851 136 Q CB -1.533 27.092 28.738 -0.188 0.000 0.921 136 Q HN 0.519 nan 8.270 nan 0.000 0.418 137 C N 0.456 119.652 119.300 -0.174 0.000 2.411 137 C HA -0.138 4.323 4.460 0.001 0.000 0.279 137 C C 2.770 177.714 174.990 -0.078 0.000 1.288 137 C CA 0.497 59.455 59.018 -0.100 0.000 1.764 137 C CB -1.221 26.457 27.740 -0.103 0.000 1.974 137 C HN 0.423 nan 8.230 nan 0.000 0.498 138 L N 0.499 121.644 121.223 -0.130 0.000 2.131 138 L HA -0.055 4.285 4.340 0.001 0.000 0.210 138 L C 2.171 178.959 176.870 -0.138 0.000 1.092 138 L CA 1.814 56.565 54.840 -0.150 0.000 0.759 138 L CB -0.629 41.245 42.059 -0.310 0.000 0.903 138 L HN 0.259 nan 8.230 nan 0.000 0.435 139 I N -1.077 119.399 120.570 -0.156 0.000 2.235 139 I HA -0.167 4.003 4.170 0.001 0.000 0.241 139 I C 2.450 178.518 176.117 -0.082 0.000 1.085 139 I CA 0.913 62.135 61.300 -0.130 0.000 1.378 139 I CB -1.184 36.724 38.000 -0.154 0.000 1.076 139 I HN 0.294 nan 8.210 nan 0.000 0.415 140 E N 1.336 121.493 120.200 -0.073 0.000 2.114 140 E HA -0.263 4.088 4.350 0.001 0.000 0.199 140 E C 1.905 178.493 176.600 -0.019 0.000 1.008 140 E CA 1.546 57.922 56.400 -0.040 0.000 0.810 140 E CB -0.044 29.638 29.700 -0.030 0.000 0.739 140 E HN 0.530 nan 8.360 nan 0.000 0.456 141 E N -1.125 119.067 120.200 -0.013 0.000 2.409 141 E HA -0.032 4.318 4.350 0.001 0.000 0.198 141 E C 0.982 177.580 176.600 -0.003 0.000 1.024 141 E CA 0.436 56.842 56.400 0.010 0.000 0.861 141 E CB -0.068 29.652 29.700 0.033 0.000 0.788 141 E HN 0.414 nan 8.360 nan 0.000 0.521 142 G N 1.511 110.297 108.800 -0.024 0.000 2.198 142 G HA2 -0.338 3.622 3.960 0.001 0.000 0.257 142 G HA3 -0.338 3.622 3.960 0.001 0.000 0.257 142 G C 0.681 175.565 174.900 -0.026 0.000 1.042 142 G CA 0.591 45.676 45.100 -0.025 0.000 0.791 142 G HN 0.246 nan 8.290 nan 0.000 0.502 143 R N -1.685 118.791 120.500 -0.039 0.000 2.254 143 R HA 0.418 4.759 4.340 0.001 0.000 0.193 143 R C 0.655 176.918 176.300 -0.063 0.000 0.929 143 R CA 0.157 56.232 56.100 -0.041 0.000 1.038 143 R CB 0.397 30.673 30.300 -0.039 0.000 1.009 143 R HN 0.364 nan 8.270 nan 0.000 0.512 144 L N 0.591 121.763 121.223 -0.086 0.000 2.333 144 L HA 0.252 4.592 4.340 0.001 0.000 0.280 144 L C 0.501 177.324 176.870 -0.078 0.000 1.004 144 L CA -0.279 54.506 54.840 -0.091 0.000 0.820 144 L CB 1.832 43.801 42.059 -0.149 0.000 1.247 144 L HN -0.133 nan 8.230 nan 0.000 0.416 145 Q N 2.931 122.701 119.800 -0.050 0.000 1.965 145 Q HA -0.015 4.326 4.340 0.001 0.000 0.200 145 Q C -0.320 175.646 176.000 -0.057 0.000 0.981 145 Q CA 1.600 57.378 55.803 -0.042 0.000 0.834 145 Q CB -0.069 28.657 28.738 -0.020 0.000 0.900 145 Q HN 0.678 nan 8.270 nan 0.000 0.426 146 K N 1.268 121.638 120.400 -0.049 0.000 2.323 146 K HA 0.332 4.653 4.320 0.001 0.000 0.259 146 K C -1.093 175.424 176.600 -0.138 0.000 0.947 146 K CA -0.602 55.646 56.287 -0.065 0.000 0.819 146 K CB 1.526 34.016 32.500 -0.017 0.000 1.109 146 K HN -0.223 nan 8.250 nan 0.000 0.429 147 D N 3.744 124.011 120.400 -0.222 0.000 2.385 147 D HA -0.051 4.590 4.640 0.001 0.000 0.260 147 D C 0.571 176.634 176.300 -0.396 0.000 1.326 147 D CA -0.585 53.161 54.000 -0.423 0.000 1.023 147 D CB -0.052 40.546 40.800 -0.337 0.000 1.083 147 D HN 0.531 nan 8.370 nan 0.000 0.517 148 F N 1.116 120.977 119.950 -0.148 0.000 2.494 148 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 148 F C 1.855 177.556 175.800 -0.164 0.000 1.106 148 F CA 0.774 58.702 58.000 -0.120 0.000 1.452 148 F CB -1.489 37.453 39.000 -0.097 0.000 1.085 148 F HN 0.278 nan 8.300 nan 0.000 0.569 149 T N -4.199 110.085 114.554 -0.450 0.000 3.188 149 T HA 0.057 4.407 4.350 0.001 0.000 0.250 149 T C 1.567 176.235 174.700 -0.054 0.000 1.077 149 T CA 0.569 62.487 62.100 -0.303 0.000 0.967 149 T CB -0.671 67.801 68.868 -0.660 0.000 1.006 149 T HN 0.385 nan 8.240 nan 0.000 0.552 150 T N 1.590 116.093 114.554 -0.085 0.000 2.588 150 T HA -0.045 4.305 4.350 0.001 0.000 0.261 150 T C 1.906 176.623 174.700 0.029 0.000 1.069 150 T CA 0.999 63.074 62.100 -0.043 0.000 1.172 150 T CB -0.186 68.644 68.868 -0.064 0.000 0.863 150 T HN 0.408 nan 8.240 nan 0.000 0.408 151 R N -0.077 120.447 120.500 0.042 0.000 2.334 151 R HA 0.408 4.749 4.340 0.001 0.000 0.216 151 R C 1.790 178.123 176.300 0.056 0.000 0.905 151 R CA 0.382 56.508 56.100 0.042 0.000 1.064 151 R CB -0.072 30.246 30.300 0.030 0.000 1.046 151 R HN 0.376 nan 8.270 nan 0.000 0.508 152 A N 0.633 123.516 122.820 0.104 0.000 2.250 152 A HA -0.030 4.290 4.320 0.001 0.000 0.208 152 A C 1.727 179.288 177.584 -0.038 0.000 1.254 152 A CA 0.305 52.403 52.037 0.101 0.000 0.858 152 A CB -0.458 18.735 19.000 0.322 0.000 0.820 152 A HN 0.242 nan 8.150 nan 0.000 0.484 153 V N -0.100 119.802 119.914 -0.020 0.000 2.736 153 V HA -0.176 3.944 4.120 0.001 0.000 0.262 153 V C 1.044 177.058 176.094 -0.132 0.000 1.114 153 V CA 1.673 63.934 62.300 -0.064 0.000 1.133 153 V CB -0.644 31.194 31.823 0.024 0.000 0.703 153 V HN 0.347 nan 8.190 nan 0.000 0.495 154 V N 3.023 122.874 119.914 -0.105 0.000 2.420 154 V HA 0.114 4.234 4.120 0.001 0.000 0.274 154 V C 0.150 176.158 176.094 -0.144 0.000 1.003 154 V CA 0.114 62.360 62.300 -0.091 0.000 1.092 154 V CB 0.114 31.902 31.823 -0.059 0.000 1.002 154 V HN 0.757 nan 8.190 nan 0.000 0.473 155 K N 4.297 124.631 120.400 -0.110 0.000 2.473 155 K HA 0.575 4.895 4.320 0.001 0.000 0.246 155 K C 0.279 176.857 176.600 -0.036 0.000 1.011 155 K CA -0.383 55.844 56.287 -0.099 0.000 0.984 155 K CB 0.803 33.261 32.500 -0.070 0.000 1.250 155 K HN 0.540 nan 8.250 nan 0.000 0.454 156 G N 4.209 112.989 108.800 -0.033 0.000 2.287 156 G HA2 0.190 4.150 3.960 0.001 0.000 0.235 156 G HA3 0.190 4.150 3.960 0.001 0.000 0.235 156 G C 0.347 175.262 174.900 0.025 0.000 1.258 156 G CA -0.480 44.617 45.100 -0.004 0.000 0.884 156 G HN 0.589 nan 8.290 nan 0.000 0.518 157 L N -0.013 121.226 121.223 0.027 0.000 2.891 157 L HA 0.989 5.330 4.340 0.001 0.000 0.216 157 L C -0.010 176.888 176.870 0.046 0.000 1.209 157 L CA -0.938 53.930 54.840 0.046 0.000 0.957 157 L CB 0.413 42.501 42.059 0.048 0.000 1.876 157 L HN 0.503 nan 8.230 nan 0.000 0.532 158 E N -1.133 119.106 120.200 0.066 0.000 2.879 158 E HA 0.469 4.819 4.350 0.001 0.000 0.345 158 E C -1.308 175.365 176.600 0.121 0.000 0.955 158 E CA -0.111 56.322 56.400 0.056 0.000 0.801 158 E CB 0.588 30.297 29.700 0.015 0.000 1.324 158 E HN 0.937 nan 8.360 nan 0.000 0.417 159 H N 0.000 119.066 119.070 -0.006 0.000 2.539 159 H HA 0.000 4.556 4.556 0.001 0.000 0.296 159 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 159 H CB 0.000 29.764 29.762 0.004 0.000 1.292 159 H HN 0.000 nan 8.280 nan 0.000 0.496