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_E DATA FIRST_RESID 55 DATA SEQUENCE PIKQEISEYF KDWXELYKKN AIDEXTYKGY EQTLKYLKTY XPNVLISEIT DATA SEQUENCE ASSYQRALNK FAETHAKAST KGFHTRVRAS IQCLIEEGRL QKDFTTRAVV DATA SEQUENCE KGLE 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 0.000 177.293 177.300 -0.012 0.000 1.155 55 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 55 P CB 0.000 31.700 31.700 0.000 0.000 0.726 56 I N -0.262 120.300 120.570 -0.013 0.000 2.775 56 I HA 0.302 4.473 4.170 0.001 0.000 0.273 56 I C -2.004 174.107 176.117 -0.011 0.000 1.552 56 I CA -0.379 60.909 61.300 -0.021 0.000 1.187 56 I CB 1.088 39.046 38.000 -0.069 0.000 1.565 56 I HN 0.283 nan 8.210 nan 0.000 0.413 57 K N 6.313 126.720 120.400 0.011 0.000 2.404 57 K HA 0.781 5.101 4.320 0.001 0.000 0.257 57 K C -0.883 175.743 176.600 0.042 0.000 1.026 57 K CA -0.339 55.961 56.287 0.022 0.000 0.951 57 K CB 1.284 33.799 32.500 0.025 0.000 1.203 57 K HN 0.566 nan 8.250 nan 0.000 0.446 58 Q N 1.657 121.485 119.800 0.047 0.000 2.541 58 Q HA 0.074 4.414 4.340 0.001 0.000 0.259 58 Q C -1.334 174.726 176.000 0.100 0.000 0.974 58 Q CA -0.512 55.343 55.803 0.088 0.000 0.955 58 Q CB 1.320 30.141 28.738 0.137 0.000 1.517 58 Q HN 0.594 nan 8.270 nan 0.000 0.412 59 E N 3.244 123.513 120.200 0.114 0.000 2.558 59 E HA -0.090 4.261 4.350 0.001 0.000 0.255 59 E C 0.950 177.657 176.600 0.178 0.000 0.968 59 E CA 0.013 56.486 56.400 0.120 0.000 0.939 59 E CB 0.654 30.424 29.700 0.116 0.000 0.921 59 E HN 0.520 nan 8.360 nan 0.000 0.477 60 I N 3.847 124.513 120.570 0.161 0.000 2.143 60 I HA -0.401 3.769 4.170 0.001 0.000 0.245 60 I C 2.094 178.394 176.117 0.305 0.000 1.068 60 I CA 2.412 63.849 61.300 0.228 0.000 1.326 60 I CB -0.413 37.691 38.000 0.174 0.000 1.028 60 I HN 0.648 nan 8.210 nan 0.000 0.412 61 S N -0.270 115.569 115.700 0.231 0.000 2.351 61 S HA -0.320 4.150 4.470 0.001 0.000 0.220 61 S C 2.080 176.846 174.600 0.276 0.000 1.035 61 S CA 1.506 59.846 58.200 0.233 0.000 1.031 61 S CB -1.131 62.171 63.200 0.171 0.000 0.928 61 S HN 0.707 nan 8.310 nan 0.000 0.433 62 E N 0.443 120.782 120.200 0.232 0.000 2.049 62 E HA -0.265 4.086 4.350 0.001 0.000 0.198 62 E C 2.016 178.768 176.600 0.253 0.000 1.007 62 E CA 1.605 58.133 56.400 0.214 0.000 0.809 62 E CB -0.399 29.407 29.700 0.177 0.000 0.749 62 E HN 0.745 nan 8.360 nan 0.000 0.450 63 Y N 0.008 120.423 120.300 0.192 0.000 2.128 63 Y HA -0.285 4.266 4.550 0.002 0.000 0.284 63 Y C 2.003 178.071 175.900 0.280 0.000 1.154 63 Y CA 2.041 60.261 58.100 0.201 0.000 1.149 63 Y CB -0.604 37.952 38.460 0.160 0.000 0.976 63 Y HN 0.170 nan 8.280 nan 0.000 0.505 64 F N 1.395 121.393 119.950 0.080 0.000 2.091 64 F HA -0.279 4.248 4.527 0.000 0.000 0.299 64 F C 2.577 178.439 175.800 0.104 0.000 1.103 64 F CA 2.494 60.527 58.000 0.055 0.000 1.228 64 F CB -0.467 38.634 39.000 0.169 0.000 0.984 64 F HN 0.069 nan 8.300 nan 0.000 0.477 65 K N 0.224 120.789 120.400 0.275 0.000 2.009 65 K HA -0.267 4.053 4.320 0.001 0.000 0.210 65 K C 2.171 178.792 176.600 0.035 0.000 1.049 65 K CA 1.928 58.316 56.287 0.169 0.000 0.929 65 K CB -0.687 31.922 32.500 0.181 0.000 0.714 65 K HN 0.294 nan 8.250 nan 0.000 0.440 66 D N 0.341 120.749 120.400 0.014 0.000 2.126 66 D HA -0.220 4.420 4.640 0.001 0.000 0.190 66 D C 0.740 177.002 176.300 -0.064 0.000 1.001 66 D CA 1.049 55.038 54.000 -0.017 0.000 0.841 66 D CB -0.272 40.533 40.800 0.008 0.000 0.949 66 D HN 0.256 nan 8.370 nan 0.000 0.446 70 L N -0.055 121.014 121.223 -0.256 0.000 2.185 70 L HA 0.094 4.435 4.340 0.001 0.000 0.198 70 L C 1.556 178.109 176.870 -0.528 0.000 1.079 70 L CA 1.143 55.763 54.840 -0.366 0.000 0.780 70 L CB 0.001 41.859 42.059 -0.334 0.000 0.955 70 L HN 0.120 nan 8.230 nan 0.000 0.462 71 Y N -1.288 118.660 120.300 -0.586 0.000 2.462 71 Y HA 0.092 4.642 4.550 0.000 0.000 0.261 71 Y C 1.978 177.540 175.900 -0.563 0.000 1.146 71 Y CA 0.073 57.842 58.100 -0.553 0.000 1.283 71 Y CB 0.094 38.177 38.460 -0.629 0.000 1.090 71 Y HN -0.010 nan 8.280 nan 0.000 0.526 72 K N -0.545 119.568 120.400 -0.477 0.000 2.353 72 K HA 0.118 4.439 4.320 0.001 0.000 0.206 72 K C 1.707 178.106 176.600 -0.335 0.000 1.191 72 K CA 0.143 56.162 56.287 -0.446 0.000 0.897 72 K CB 0.102 32.179 32.500 -0.705 0.000 1.283 72 K HN -0.304 nan 8.250 nan 0.000 0.477 73 K N 1.444 121.647 120.400 -0.328 0.000 2.551 73 K HA -0.255 4.065 4.320 0.001 0.000 0.219 73 K C 1.070 177.324 176.600 -0.578 0.000 0.676 73 K CA 2.244 58.160 56.287 -0.617 0.000 0.864 73 K CB -1.080 31.179 32.500 -0.402 0.000 0.310 73 K HN 0.247 nan 8.250 nan 0.000 1.031 74 N N 0.316 118.788 118.700 -0.381 0.000 2.521 74 N HA -0.016 4.724 4.740 0.001 0.000 0.188 74 N C 1.330 176.712 175.510 -0.213 0.000 1.146 74 N CA 0.749 53.631 53.050 -0.281 0.000 0.893 74 N CB 0.173 38.530 38.487 -0.216 0.000 0.975 74 N HN 0.380 nan 8.380 nan 0.000 0.451 75 A N 0.615 123.304 122.820 -0.219 0.000 1.935 75 A HA 0.080 4.400 4.320 0.001 0.000 0.214 75 A C 1.129 178.638 177.584 -0.126 0.000 1.178 75 A CA 0.415 52.356 52.037 -0.159 0.000 0.640 75 A CB 0.071 18.974 19.000 -0.162 0.000 0.825 75 A HN 0.171 nan 8.150 nan 0.000 0.447 76 I N -0.264 120.221 120.570 -0.141 0.000 2.918 76 I HA 0.332 4.503 4.170 0.001 0.000 0.316 76 I C 0.060 176.148 176.117 -0.047 0.000 1.001 76 I CA -1.268 59.987 61.300 -0.075 0.000 1.142 76 I CB 1.034 38.995 38.000 -0.066 0.000 1.356 76 I HN 0.255 nan 8.210 nan 0.000 0.524 77 D N 2.758 123.161 120.400 0.006 0.000 2.406 77 D HA -0.034 4.607 4.640 0.001 0.000 0.234 77 D C -0.088 176.240 176.300 0.048 0.000 1.196 77 D CA 0.220 54.234 54.000 0.023 0.000 0.881 77 D CB 0.548 41.378 40.800 0.049 0.000 1.205 77 D HN 0.497 nan 8.370 nan 0.000 0.453 81 Y N 3.185 123.560 120.300 0.125 0.000 2.333 81 Y HA 0.043 4.593 4.550 0.000 0.000 0.290 81 Y C 2.107 178.128 175.900 0.202 0.000 1.144 81 Y CA 1.250 59.421 58.100 0.119 0.000 1.228 81 Y CB -0.005 38.455 38.460 0.000 0.000 0.985 81 Y HN -0.046 nan 8.280 nan 0.000 0.542 82 K N -0.128 120.390 120.400 0.197 0.000 2.113 82 K HA -0.164 4.157 4.320 0.001 0.000 0.208 82 K C 2.314 178.953 176.600 0.066 0.000 1.047 82 K CA 1.204 57.550 56.287 0.100 0.000 0.928 82 K CB -1.136 31.426 32.500 0.104 0.000 0.716 82 K HN 0.521 nan 8.250 nan 0.000 0.446 83 G N 0.081 108.959 108.800 0.131 0.000 2.421 83 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 83 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 83 G C 1.374 176.311 174.900 0.062 0.000 1.171 83 G CA 0.668 45.821 45.100 0.089 0.000 0.775 83 G HN 0.245 nan 8.290 nan 0.000 0.543 84 Y N 1.325 121.624 120.300 -0.000 0.000 2.293 84 Y HA -0.016 4.534 4.550 0.000 0.000 0.291 84 Y C 2.870 178.801 175.900 0.052 0.000 1.137 84 Y CA 1.355 59.513 58.100 0.097 0.000 1.202 84 Y CB -0.135 38.286 38.460 -0.066 0.000 0.990 84 Y HN 0.333 nan 8.280 nan 0.000 0.537 85 E N -0.377 119.807 120.200 -0.026 0.000 2.106 85 E HA -0.265 4.085 4.350 0.001 0.000 0.192 85 E C 2.005 178.595 176.600 -0.015 0.000 0.984 85 E CA 1.224 57.601 56.400 -0.037 0.000 0.806 85 E CB -0.165 29.484 29.700 -0.085 0.000 0.750 85 E HN 0.377 nan 8.360 nan 0.000 0.458 86 Q N 1.012 120.775 119.800 -0.062 0.000 2.016 86 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 86 Q C 2.122 177.974 176.000 -0.247 0.000 0.978 86 Q CA 2.186 57.852 55.803 -0.227 0.000 0.833 86 Q CB -0.596 28.010 28.738 -0.219 0.000 0.895 86 Q HN 0.106 nan 8.270 nan 0.000 0.427 87 T N 1.490 116.031 114.554 -0.021 0.000 2.737 87 T HA -0.170 4.180 4.350 0.001 0.000 0.269 87 T C 1.620 176.290 174.700 -0.049 0.000 1.040 87 T CA 1.322 63.484 62.100 0.103 0.000 1.142 87 T CB -0.449 68.409 68.868 -0.018 0.000 0.861 87 T HN 0.325 nan 8.240 nan 0.000 0.456 88 L N 1.519 122.724 121.223 -0.030 0.000 1.994 88 L HA -0.010 4.330 4.340 0.001 0.000 0.208 88 L C 2.313 179.222 176.870 0.064 0.000 1.071 88 L CA 2.009 56.873 54.840 0.039 0.000 0.745 88 L CB -0.716 41.499 42.059 0.262 0.000 0.892 88 L HN 0.076 nan 8.230 nan 0.000 0.431 89 K N -1.270 119.144 120.400 0.023 0.000 2.001 89 K HA -0.276 4.045 4.320 0.001 0.000 0.214 89 K C 2.197 178.869 176.600 0.120 0.000 1.050 89 K CA 2.446 58.743 56.287 0.016 0.000 0.934 89 K CB -0.693 31.746 32.500 -0.102 0.000 0.718 89 K HN 0.508 nan 8.250 nan 0.000 0.443 90 Y N 0.230 120.583 120.300 0.088 0.000 2.069 90 Y HA -0.312 4.238 4.550 0.000 0.000 0.278 90 Y C 2.387 178.372 175.900 0.142 0.000 1.175 90 Y CA 0.641 58.805 58.100 0.108 0.000 1.134 90 Y CB -0.209 38.181 38.460 -0.117 0.000 0.965 90 Y HN 0.140 nan 8.280 nan 0.000 0.498 91 L N 0.768 122.179 121.223 0.313 0.000 2.043 91 L HA -0.275 4.065 4.340 0.001 0.000 0.212 91 L C 2.088 179.082 176.870 0.207 0.000 1.075 91 L CA 1.849 56.848 54.840 0.265 0.000 0.752 91 L CB -0.608 41.523 42.059 0.121 0.000 0.891 91 L HN 0.112 nan 8.230 nan 0.000 0.432 92 K N -1.746 118.753 120.400 0.164 0.000 2.147 92 K HA -0.132 4.188 4.320 0.001 0.000 0.205 92 K C 1.790 178.450 176.600 0.099 0.000 1.049 92 K CA 1.673 58.034 56.287 0.124 0.000 0.936 92 K CB -0.290 32.271 32.500 0.101 0.000 0.722 92 K HN 0.430 nan 8.250 nan 0.000 0.446 93 T N 0.391 115.013 114.554 0.114 0.000 2.673 93 T HA -0.069 4.282 4.350 0.001 0.000 0.248 93 T C 0.870 175.542 174.700 -0.047 0.000 1.080 93 T CA 0.806 62.906 62.100 0.000 0.000 1.203 93 T CB -0.437 68.407 68.868 -0.039 0.000 0.893 93 T HN 0.006 nan 8.240 nan 0.000 0.404 97 N N 0.733 119.461 118.700 0.046 0.000 2.523 97 N HA 0.156 4.897 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 0.321 53.398 53.050 0.045 0.000 0.853 97 N CB 0.036 38.543 38.487 0.034 0.000 1.090 97 N HN 0.134 nan 8.380 nan 0.000 0.463 98 V N 1.737 121.679 119.914 0.046 0.000 2.485 98 V HA -0.009 4.111 4.120 0.001 0.000 0.287 98 V C 0.653 176.766 176.094 0.031 0.000 1.022 98 V CA -0.298 62.019 62.300 0.029 0.000 1.067 98 V CB 0.252 32.093 31.823 0.030 0.000 0.967 98 V HN 0.091 nan 8.190 nan 0.000 0.479 99 L N 5.012 126.241 121.223 0.011 0.000 2.305 99 L HA 0.321 4.662 4.340 0.001 0.000 0.281 99 L C 1.089 177.953 176.870 -0.011 0.000 1.085 99 L CA 0.188 55.036 54.840 0.013 0.000 0.813 99 L CB 1.029 43.093 42.059 0.009 0.000 1.157 99 L HN 0.608 nan 8.230 nan 0.000 0.436 100 I N 2.102 122.675 120.570 0.005 0.000 2.300 100 I HA -0.300 3.870 4.170 0.001 0.000 0.252 100 I C 2.168 178.279 176.117 -0.009 0.000 1.119 100 I CA 2.030 63.330 61.300 -0.001 0.000 1.384 100 I CB 0.059 38.034 38.000 -0.041 0.000 1.062 100 I HN 0.853 nan 8.210 nan 0.000 0.426 101 S N -1.351 114.339 115.700 -0.016 0.000 2.603 101 S HA 0.037 4.507 4.470 0.001 0.000 0.220 101 S C 1.545 176.130 174.600 -0.026 0.000 0.967 101 S CA 0.554 58.747 58.200 -0.012 0.000 0.920 101 S CB -0.417 62.778 63.200 -0.009 0.000 0.773 101 S HN 0.647 nan 8.310 nan 0.000 0.529 102 E N 0.569 120.739 120.200 -0.050 0.000 2.389 102 E HA 0.309 4.659 4.350 0.001 0.000 0.199 102 E C -0.105 176.425 176.600 -0.116 0.000 0.978 102 E CA -0.230 56.134 56.400 -0.060 0.000 0.912 102 E CB 0.171 29.844 29.700 -0.044 0.000 0.907 102 E HN 0.558 nan 8.360 nan 0.000 0.494 103 I N 2.763 123.202 120.570 -0.217 0.000 2.752 103 I HA -0.051 4.120 4.170 0.001 0.000 0.289 103 I C 0.681 176.575 176.117 -0.371 0.000 1.197 103 I CA 0.385 61.416 61.300 -0.449 0.000 1.432 103 I CB 0.248 37.629 38.000 -1.032 0.000 1.359 103 I HN 0.018 nan 8.210 nan 0.000 0.571 104 T N 1.947 116.349 114.554 -0.252 0.000 2.916 104 T HA 0.595 4.946 4.350 0.001 0.000 0.292 104 T C 0.843 175.557 174.700 0.022 0.000 1.064 104 T CA -0.330 61.731 62.100 -0.065 0.000 1.011 104 T CB 1.869 70.722 68.868 -0.024 0.000 1.152 104 T HN 0.565 nan 8.240 nan 0.000 0.510 105 A N 1.167 124.056 122.820 0.116 0.000 1.986 105 A HA -0.026 4.295 4.320 0.001 0.000 0.220 105 A C 2.416 180.083 177.584 0.137 0.000 1.171 105 A CA 2.275 54.415 52.037 0.173 0.000 0.640 105 A CB -1.424 17.649 19.000 0.122 0.000 0.811 105 A HN 0.808 nan 8.150 nan 0.000 0.451 106 S N -0.553 115.189 115.700 0.069 0.000 2.362 106 S HA -0.067 4.404 4.470 0.001 0.000 0.221 106 S C 2.304 176.920 174.600 0.026 0.000 1.032 106 S CA 1.068 59.292 58.200 0.039 0.000 0.973 106 S CB -0.309 62.902 63.200 0.018 0.000 0.849 106 S HN 0.623 nan 8.310 nan 0.000 0.465 107 S N 0.729 116.433 115.700 0.006 0.000 2.369 107 S HA -0.198 4.272 4.470 0.001 0.000 0.225 107 S C 1.609 176.213 174.600 0.007 0.000 1.043 107 S CA 1.821 60.010 58.200 -0.017 0.000 1.074 107 S CB -0.624 62.532 63.200 -0.074 0.000 0.962 107 S HN 0.616 nan 8.310 nan 0.000 0.433 108 Y N 1.942 122.181 120.300 -0.102 0.000 2.081 108 Y HA -0.305 4.245 4.550 0.001 0.000 0.280 108 Y C 2.738 178.648 175.900 0.017 0.000 1.163 108 Y CA 2.276 60.358 58.100 -0.031 0.000 1.135 108 Y CB -0.474 38.033 38.460 0.079 0.000 0.970 108 Y HN 0.197 nan 8.280 nan 0.000 0.498 109 Q N 0.885 120.676 119.800 -0.015 0.000 2.096 109 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 109 Q C 2.359 178.284 176.000 -0.125 0.000 0.982 109 Q CA 2.120 57.861 55.803 -0.103 0.000 0.850 109 Q CB -0.429 28.307 28.738 -0.003 0.000 0.901 109 Q HN 0.509 nan 8.270 nan 0.000 0.422 110 R N -0.963 119.495 120.500 -0.069 0.000 2.066 110 R HA -0.058 4.282 4.340 0.001 0.000 0.232 110 R C 2.080 178.346 176.300 -0.057 0.000 1.131 110 R CA 1.302 57.373 56.100 -0.048 0.000 0.955 110 R CB -0.420 29.868 30.300 -0.019 0.000 0.851 110 R HN 0.326 nan 8.270 nan 0.000 0.432 111 A N 0.642 123.416 122.820 -0.076 0.000 1.902 111 A HA -0.155 4.165 4.320 0.001 0.000 0.217 111 A C 1.987 179.483 177.584 -0.146 0.000 1.181 111 A CA 1.095 53.102 52.037 -0.051 0.000 0.623 111 A CB -0.496 18.491 19.000 -0.021 0.000 0.818 111 A HN 0.283 nan 8.150 nan 0.000 0.443 112 L N 0.500 121.555 121.223 -0.280 0.000 2.046 112 L HA -0.166 4.174 4.340 0.001 0.000 0.208 112 L C 2.217 179.001 176.870 -0.144 0.000 1.077 112 L CA 1.637 56.297 54.840 -0.300 0.000 0.747 112 L CB -0.729 41.058 42.059 -0.453 0.000 0.896 112 L HN 0.395 nan 8.230 nan 0.000 0.432 113 N N -0.380 118.256 118.700 -0.106 0.000 2.058 113 N HA -0.227 4.513 4.740 0.001 0.000 0.191 113 N C 1.876 177.377 175.510 -0.014 0.000 1.037 113 N CA 1.131 54.151 53.050 -0.050 0.000 0.848 113 N CB -0.205 38.258 38.487 -0.041 0.000 1.021 113 N HN 0.135 nan 8.380 nan 0.000 0.422 114 K N 1.192 121.596 120.400 0.008 0.000 2.089 114 K HA -0.147 4.173 4.320 0.001 0.000 0.210 114 K C 1.870 178.515 176.600 0.075 0.000 1.048 114 K CA 1.094 57.423 56.287 0.070 0.000 0.926 114 K CB -0.800 31.790 32.500 0.149 0.000 0.714 114 K HN 0.150 nan 8.250 nan 0.000 0.448 115 F N 0.280 120.068 119.950 -0.271 0.000 2.186 115 F HA -0.008 4.520 4.527 0.001 0.000 0.299 115 F C 1.880 177.574 175.800 -0.178 0.000 1.090 115 F CA 1.431 59.115 58.000 -0.527 0.000 1.307 115 F CB -0.528 37.844 39.000 -1.047 0.000 1.019 115 F HN 0.092 nan 8.300 nan 0.000 0.489 116 A N 0.526 123.384 122.820 0.063 0.000 2.070 116 A HA -0.196 4.124 4.320 0.001 0.000 0.220 116 A C 1.797 179.355 177.584 -0.042 0.000 1.159 116 A CA 1.430 53.490 52.037 0.039 0.000 0.656 116 A CB -1.067 17.951 19.000 0.029 0.000 0.800 116 A HN 0.678 nan 8.150 nan 0.000 0.453 117 E N -0.225 119.941 120.200 -0.057 0.000 2.416 117 E HA 0.025 4.375 4.350 0.001 0.000 0.189 117 E C 0.378 176.897 176.600 -0.134 0.000 1.091 117 E CA 0.900 57.257 56.400 -0.073 0.000 0.889 117 E CB -0.479 29.195 29.700 -0.043 0.000 1.015 117 E HN 0.513 nan 8.360 nan 0.000 0.479 118 T N -3.216 111.195 114.554 -0.239 0.000 3.515 118 T HA 0.122 4.472 4.350 0.001 0.000 0.306 118 T C -0.151 174.070 174.700 -0.799 0.000 0.881 118 T CA -0.560 61.282 62.100 -0.431 0.000 0.930 118 T CB -0.138 68.467 68.868 -0.439 0.000 1.206 118 T HN 0.157 nan 8.240 nan 0.000 0.662 119 H N 0.413 119.279 119.070 -0.341 0.000 2.961 119 H HA 0.750 5.307 4.556 0.001 0.000 0.371 119 H C -0.282 174.968 175.328 -0.130 0.000 1.190 119 H CA -0.759 55.099 56.048 -0.317 0.000 1.138 119 H CB 2.067 31.433 29.762 -0.661 0.000 1.816 119 H HN 0.353 nan 8.280 nan 0.000 0.551 120 A N 1.313 124.175 122.820 0.070 0.000 2.346 120 A HA 0.100 4.421 4.320 0.001 0.000 0.252 120 A C 1.662 179.301 177.584 0.092 0.000 1.089 120 A CA -0.102 51.971 52.037 0.060 0.000 0.797 120 A CB 0.529 19.563 19.000 0.057 0.000 1.047 120 A HN 0.868 nan 8.150 nan 0.000 0.494 121 K N 0.565 121.003 120.400 0.064 0.000 1.991 121 K HA -0.183 4.138 4.320 0.001 0.000 0.212 121 K C 2.096 178.744 176.600 0.080 0.000 1.049 121 K CA 1.755 58.080 56.287 0.063 0.000 0.932 121 K CB -0.457 32.067 32.500 0.040 0.000 0.717 121 K HN 0.769 nan 8.250 nan 0.000 0.441 122 A N 0.585 123.449 122.820 0.074 0.000 1.927 122 A HA -0.253 4.067 4.320 0.001 0.000 0.220 122 A C 2.223 179.871 177.584 0.106 0.000 1.185 122 A CA 2.521 54.605 52.037 0.079 0.000 0.639 122 A CB -1.044 17.999 19.000 0.071 0.000 0.820 122 A HN 0.519 nan 8.150 nan 0.000 0.451 123 S N -1.796 113.987 115.700 0.137 0.000 2.345 123 S HA -0.159 4.312 4.470 0.001 0.000 0.220 123 S C 2.227 176.955 174.600 0.214 0.000 1.031 123 S CA 2.242 60.558 58.200 0.192 0.000 0.996 123 S CB -0.699 62.641 63.200 0.233 0.000 0.882 123 S HN 0.669 nan 8.310 nan 0.000 0.445 124 T N 0.970 115.677 114.554 0.255 0.000 2.759 124 T HA -0.130 4.220 4.350 0.001 0.000 0.269 124 T C 1.852 176.587 174.700 0.059 0.000 1.042 124 T CA 2.011 64.225 62.100 0.190 0.000 1.140 124 T CB -0.459 68.554 68.868 0.242 0.000 0.864 124 T HN 0.535 nan 8.240 nan 0.000 0.455 125 K N -0.251 120.202 120.400 0.089 0.000 2.032 125 K HA -0.059 4.262 4.320 0.001 0.000 0.209 125 K C 2.428 179.080 176.600 0.087 0.000 1.048 125 K CA 1.593 57.936 56.287 0.093 0.000 0.927 125 K CB -0.840 31.708 32.500 0.080 0.000 0.712 125 K HN 0.420 nan 8.250 nan 0.000 0.441 126 G N 0.789 109.636 108.800 0.079 0.000 2.440 126 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 126 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 126 G C 1.308 176.222 174.900 0.022 0.000 1.154 126 G CA 0.825 45.956 45.100 0.052 0.000 0.767 126 G HN 0.412 nan 8.290 nan 0.000 0.552 127 F N 1.514 121.375 119.950 -0.148 0.000 2.046 127 F HA -0.113 4.415 4.527 0.001 0.000 0.297 127 F C 2.446 178.144 175.800 -0.171 0.000 1.123 127 F CA 1.961 59.803 58.000 -0.264 0.000 1.199 127 F CB -0.943 37.637 39.000 -0.701 0.000 0.972 127 F HN 0.322 nan 8.300 nan 0.000 0.474 128 H N -0.331 118.537 119.070 -0.338 0.000 2.251 128 H HA -0.193 4.363 4.556 0.000 0.000 0.294 128 H C 2.526 177.726 175.328 -0.213 0.000 1.078 128 H CA 3.135 59.025 56.048 -0.263 0.000 1.246 128 H CB -1.124 28.605 29.762 -0.055 0.000 1.358 128 H HN 0.396 nan 8.280 nan 0.000 0.488 129 T N -0.153 114.214 114.554 -0.312 0.000 2.620 129 T HA -0.294 4.057 4.350 0.001 0.000 0.267 129 T C 2.241 176.762 174.700 -0.299 0.000 1.044 129 T CA 2.417 64.318 62.100 -0.332 0.000 1.161 129 T CB -0.308 68.488 68.868 -0.120 0.000 0.862 129 T HN 0.464 nan 8.240 nan 0.000 0.438 130 R N -0.159 120.192 120.500 -0.247 0.000 2.083 130 R HA -0.053 4.288 4.340 0.001 0.000 0.237 130 R C 2.613 178.847 176.300 -0.109 0.000 1.137 130 R CA 1.707 57.696 56.100 -0.185 0.000 0.951 130 R CB -0.755 29.379 30.300 -0.277 0.000 0.851 130 R HN 0.371 nan 8.270 nan 0.000 0.434 131 V N 0.871 120.603 119.914 -0.303 0.000 2.343 131 V HA -0.270 3.850 4.120 0.001 0.000 0.247 131 V C 2.453 178.340 176.094 -0.345 0.000 1.051 131 V CA 1.912 64.049 62.300 -0.270 0.000 1.036 131 V CB -0.607 30.927 31.823 -0.482 0.000 0.654 131 V HN 0.331 nan 8.190 nan 0.000 0.451 132 R N 0.522 120.741 120.500 -0.469 0.000 2.094 132 R HA -0.224 4.116 4.340 0.001 0.000 0.239 132 R C 2.322 178.364 176.300 -0.431 0.000 1.137 132 R CA 1.961 57.749 56.100 -0.518 0.000 0.943 132 R CB -0.597 29.346 30.300 -0.596 0.000 0.850 132 R HN 0.471 nan 8.270 nan 0.000 0.433 133 A N 0.357 122.968 122.820 -0.349 0.000 1.940 133 A HA -0.219 4.102 4.320 0.001 0.000 0.219 133 A C 2.181 179.373 177.584 -0.652 0.000 1.176 133 A CA 2.170 54.027 52.037 -0.301 0.000 0.631 133 A CB -0.779 18.199 19.000 -0.037 0.000 0.814 133 A HN 0.657 nan 8.150 nan 0.000 0.446 134 S N -0.608 114.451 115.700 -1.069 0.000 2.423 134 S HA -0.078 4.393 4.470 0.001 0.000 0.231 134 S C 1.600 175.753 174.600 -0.745 0.000 1.014 134 S CA 1.358 58.530 58.200 -1.714 0.000 0.965 134 S CB -0.486 61.948 63.200 -1.276 0.000 0.785 134 S HN 0.286 nan 8.310 nan 0.000 0.495 135 I N 2.067 122.326 120.570 -0.519 0.000 2.500 135 I HA -0.045 4.126 4.170 0.001 0.000 0.252 135 I C 2.614 178.504 176.117 -0.379 0.000 1.142 135 I CA 0.761 61.791 61.300 -0.449 0.000 1.451 135 I CB -0.553 37.069 38.000 -0.629 0.000 1.093 135 I HN 0.180 nan 8.210 nan 0.000 0.430 136 Q N -0.416 119.171 119.800 -0.356 0.000 1.998 136 Q HA -0.306 4.034 4.340 0.001 0.000 0.209 136 Q C 2.569 178.463 176.000 -0.177 0.000 1.002 136 Q CA 2.203 57.861 55.803 -0.240 0.000 0.858 136 Q CB -1.550 27.076 28.738 -0.187 0.000 0.932 136 Q HN 0.520 nan 8.270 nan 0.000 0.416 137 C N 0.463 119.664 119.300 -0.165 0.000 2.403 137 C HA -0.141 4.319 4.460 0.001 0.000 0.279 137 C C 2.772 177.722 174.990 -0.067 0.000 1.269 137 C CA 0.526 59.490 59.018 -0.090 0.000 1.774 137 C CB -1.227 26.461 27.740 -0.087 0.000 1.993 137 C HN 0.427 nan 8.230 nan 0.000 0.496 138 L N 0.479 121.631 121.223 -0.118 0.000 2.131 138 L HA -0.052 4.288 4.340 0.001 0.000 0.210 138 L C 2.166 178.961 176.870 -0.126 0.000 1.092 138 L CA 1.806 56.563 54.840 -0.137 0.000 0.759 138 L CB -0.625 41.256 42.059 -0.297 0.000 0.903 138 L HN 0.260 nan 8.230 nan 0.000 0.435 139 I N -1.085 119.398 120.570 -0.144 0.000 2.235 139 I HA -0.164 4.007 4.170 0.001 0.000 0.241 139 I C 2.447 178.520 176.117 -0.073 0.000 1.085 139 I CA 0.900 62.129 61.300 -0.118 0.000 1.378 139 I CB -1.178 36.738 38.000 -0.141 0.000 1.076 139 I HN 0.291 nan 8.210 nan 0.000 0.415 140 E N 1.328 121.489 120.200 -0.066 0.000 2.114 140 E HA -0.262 4.088 4.350 0.001 0.000 0.199 140 E C 1.908 178.500 176.600 -0.014 0.000 1.008 140 E CA 1.543 57.923 56.400 -0.035 0.000 0.810 140 E CB -0.039 29.645 29.700 -0.026 0.000 0.739 140 E HN 0.532 nan 8.360 nan 0.000 0.456 141 E N -1.064 119.132 120.200 -0.006 0.000 2.418 141 E HA -0.015 4.335 4.350 0.001 0.000 0.197 141 E C 0.855 177.456 176.600 0.002 0.000 1.026 141 E CA 0.426 56.835 56.400 0.015 0.000 0.862 141 E CB -0.058 29.666 29.700 0.040 0.000 0.799 141 E HN 0.385 nan 8.360 nan 0.000 0.518 142 G N 1.720 110.509 108.800 -0.018 0.000 2.289 142 G HA2 -0.323 3.638 3.960 0.001 0.000 0.280 142 G HA3 -0.323 3.638 3.960 0.001 0.000 0.280 142 G C 0.484 175.373 174.900 -0.019 0.000 1.089 142 G CA 0.532 45.620 45.100 -0.020 0.000 0.939 142 G HN 0.275 nan 8.290 nan 0.000 0.499 143 R N -1.654 118.827 120.500 -0.032 0.000 2.369 143 R HA 0.394 4.735 4.340 0.001 0.000 0.210 143 R C 0.638 176.906 176.300 -0.053 0.000 0.881 143 R CA -0.045 56.035 56.100 -0.034 0.000 1.031 143 R CB 0.684 30.965 30.300 -0.031 0.000 1.184 143 R HN 0.408 nan 8.270 nan 0.000 0.581 144 L N 0.830 122.010 121.223 -0.072 0.000 2.346 144 L HA 0.288 4.629 4.340 0.001 0.000 0.276 144 L C 0.779 177.615 176.870 -0.056 0.000 1.006 144 L CA -0.388 54.408 54.840 -0.073 0.000 0.817 144 L CB 1.787 43.775 42.059 -0.117 0.000 1.272 144 L HN -0.149 nan 8.230 nan 0.000 0.421 145 Q N 3.045 122.826 119.800 -0.033 0.000 1.917 145 Q HA -0.057 4.283 4.340 0.001 0.000 0.205 145 Q C -0.349 175.630 176.000 -0.036 0.000 0.988 145 Q CA 1.740 57.528 55.803 -0.026 0.000 0.851 145 Q CB -0.078 28.655 28.738 -0.009 0.000 0.916 145 Q HN 0.726 nan 8.270 nan 0.000 0.424 146 K N 0.920 121.303 120.400 -0.027 0.000 2.443 146 K HA 0.296 4.616 4.320 0.001 0.000 0.252 146 K C -0.938 175.619 176.600 -0.072 0.000 0.933 146 K CA -0.709 55.553 56.287 -0.043 0.000 0.792 146 K CB 1.782 34.272 32.500 -0.016 0.000 1.185 146 K HN -0.167 nan 8.250 nan 0.000 0.425 147 D N 3.586 123.894 120.400 -0.155 0.000 2.502 147 D HA -0.085 4.555 4.640 0.001 0.000 0.249 147 D C 0.295 176.446 176.300 -0.250 0.000 1.188 147 D CA -0.005 53.810 54.000 -0.309 0.000 0.890 147 D CB 0.298 40.932 40.800 -0.277 0.000 1.140 147 D HN 0.571 nan 8.370 nan 0.000 0.505 148 F N 1.189 121.039 119.950 -0.167 0.000 2.797 148 F HA 0.127 4.654 4.527 -0.000 0.000 0.302 148 F C 1.680 177.365 175.800 -0.192 0.000 1.130 148 F CA 0.054 57.969 58.000 -0.141 0.000 1.387 148 F CB -0.647 38.280 39.000 -0.121 0.000 1.107 148 F HN 0.218 nan 8.300 nan 0.000 0.577 149 T N -3.955 110.333 114.554 -0.442 0.000 3.176 149 T HA 0.105 4.456 4.350 0.001 0.000 0.263 149 T C 1.432 176.115 174.700 -0.030 0.000 1.021 149 T CA 0.493 62.433 62.100 -0.267 0.000 0.905 149 T CB -0.512 67.990 68.868 -0.610 0.000 1.057 149 T HN 0.321 nan 8.240 nan 0.000 0.558 150 T N 1.343 115.863 114.554 -0.057 0.000 2.706 150 T HA 0.043 4.393 4.350 0.001 0.000 0.255 150 T C 2.042 176.761 174.700 0.031 0.000 1.048 150 T CA 0.619 62.704 62.100 -0.025 0.000 1.153 150 T CB -0.097 68.739 68.868 -0.052 0.000 0.865 150 T HN 0.342 nan 8.240 nan 0.000 0.414 151 R N 0.354 120.877 120.500 0.039 0.000 2.140 151 R HA 0.319 4.659 4.340 0.001 0.000 0.213 151 R C 2.325 178.655 176.300 0.050 0.000 1.059 151 R CA 0.710 56.833 56.100 0.038 0.000 1.000 151 R CB -0.279 30.039 30.300 0.030 0.000 0.910 151 R HN 0.416 nan 8.270 nan 0.000 0.455 152 A N 1.299 124.174 122.820 0.093 0.000 2.215 152 A HA -0.039 4.281 4.320 0.001 0.000 0.208 152 A C 1.766 179.353 177.584 0.005 0.000 1.296 152 A CA 0.350 52.444 52.037 0.096 0.000 0.918 152 A CB -0.594 18.552 19.000 0.244 0.000 0.806 152 A HN 0.171 nan 8.150 nan 0.000 0.490 153 V N -0.002 119.908 119.914 -0.006 0.000 2.982 153 V HA -0.125 3.996 4.120 0.001 0.000 0.265 153 V C 0.956 176.953 176.094 -0.162 0.000 1.122 153 V CA 1.353 63.603 62.300 -0.084 0.000 1.143 153 V CB -0.687 31.163 31.823 0.046 0.000 0.726 153 V HN 0.370 nan 8.190 nan 0.000 0.507 154 V N 3.208 123.057 119.914 -0.109 0.000 2.416 154 V HA 0.087 4.208 4.120 0.001 0.000 0.267 154 V C 0.196 176.203 176.094 -0.145 0.000 1.007 154 V CA -0.055 62.188 62.300 -0.094 0.000 1.102 154 V CB -0.432 31.355 31.823 -0.059 0.000 1.035 154 V HN 0.718 nan 8.190 nan 0.000 0.473 155 K N 4.298 124.621 120.400 -0.128 0.000 2.334 155 K HA 0.644 4.965 4.320 0.001 0.000 0.265 155 K C 0.466 177.035 176.600 -0.051 0.000 1.039 155 K CA -0.277 55.939 56.287 -0.120 0.000 0.920 155 K CB 0.823 33.263 32.500 -0.100 0.000 1.160 155 K HN 0.514 nan 8.250 nan 0.000 0.451 156 G N 3.113 111.886 108.800 -0.045 0.000 2.750 156 G HA2 0.348 4.308 3.960 0.001 0.000 0.250 156 G HA3 0.348 4.308 3.960 0.001 0.000 0.250 156 G C -0.181 174.722 174.900 0.005 0.000 1.230 156 G CA -0.471 44.617 45.100 -0.019 0.000 0.883 156 G HN 0.609 nan 8.290 nan 0.000 0.573 157 L N -2.863 118.363 121.223 0.005 0.000 2.194 157 L HA 0.922 5.262 4.340 0.001 0.000 0.248 157 L C -0.518 176.354 176.870 0.002 0.000 1.071 157 L CA -1.136 53.712 54.840 0.013 0.000 0.901 157 L CB 0.962 43.026 42.059 0.010 0.000 1.497 157 L HN 0.502 nan 8.230 nan 0.000 0.442 158 E N 0.000 120.201 120.200 0.001 0.000 2.725 158 E HA 0.000 4.350 4.350 0.001 0.000 0.291 158 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 158 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440