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_C 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 0.000 177.294 177.300 -0.010 0.000 1.155 55 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 55 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 56 I N 0.939 121.494 120.570 -0.025 0.000 2.505 56 I HA 0.175 4.345 4.170 0.000 0.000 0.287 56 I C 0.433 176.546 176.117 -0.006 0.000 1.104 56 I CA -0.033 61.253 61.300 -0.023 0.000 1.387 56 I CB 0.472 38.428 38.000 -0.073 0.000 1.404 56 I HN 0.169 nan 8.210 nan 0.000 0.528 57 K N 8.193 128.603 120.400 0.015 0.000 2.231 57 K HA 0.328 4.648 4.320 0.000 0.000 0.275 57 K C -0.639 175.988 176.600 0.044 0.000 1.105 57 K CA -0.232 56.071 56.287 0.027 0.000 0.931 57 K CB 0.162 32.679 32.500 0.028 0.000 1.296 57 K HN 0.854 nan 8.250 nan 0.000 0.446 58 Q N 2.518 122.347 119.800 0.050 0.000 2.829 58 Q HA 0.112 4.452 4.340 0.000 0.000 0.296 58 Q C -1.654 174.401 176.000 0.092 0.000 0.893 58 Q CA -0.758 55.094 55.803 0.082 0.000 0.772 58 Q CB 1.316 30.123 28.738 0.116 0.000 1.489 58 Q HN 0.537 nan 8.270 nan 0.000 0.420 59 E N 1.277 121.549 120.200 0.121 0.000 2.283 59 E HA 0.144 4.494 4.350 0.000 0.000 0.278 59 E C 0.643 177.356 176.600 0.188 0.000 1.027 59 E CA -0.187 56.290 56.400 0.129 0.000 0.843 59 E CB 1.173 30.943 29.700 0.118 0.000 1.062 59 E HN 0.514 nan 8.360 nan 0.000 0.401 60 I N 3.052 123.728 120.570 0.177 0.000 2.145 60 I HA -0.371 3.799 4.170 0.000 0.000 0.244 60 I C 1.948 178.249 176.117 0.307 0.000 1.075 60 I CA 2.240 63.684 61.300 0.240 0.000 1.332 60 I CB -0.356 37.758 38.000 0.191 0.000 1.033 60 I HN 0.645 nan 8.210 nan 0.000 0.410 61 S N -0.299 115.541 115.700 0.234 0.000 2.353 61 S HA -0.307 4.164 4.470 0.000 0.000 0.222 61 S C 2.082 176.849 174.600 0.278 0.000 1.035 61 S CA 1.464 59.804 58.200 0.234 0.000 1.025 61 S CB -1.105 62.198 63.200 0.173 0.000 0.902 61 S HN 0.693 nan 8.310 nan 0.000 0.440 62 E N 0.464 120.805 120.200 0.236 0.000 2.049 62 E HA -0.265 4.086 4.350 0.000 0.000 0.198 62 E C 2.017 178.772 176.600 0.258 0.000 1.007 62 E CA 1.611 58.141 56.400 0.218 0.000 0.809 62 E CB -0.406 29.403 29.700 0.181 0.000 0.749 62 E HN 0.741 nan 8.360 nan 0.000 0.450 63 Y N 0.049 120.466 120.300 0.195 0.000 2.128 63 Y HA -0.291 4.260 4.550 0.001 0.000 0.284 63 Y C 2.016 178.088 175.900 0.288 0.000 1.154 63 Y CA 2.075 60.298 58.100 0.204 0.000 1.149 63 Y CB -0.642 37.913 38.460 0.160 0.000 0.976 63 Y HN 0.173 nan 8.280 nan 0.000 0.505 64 F N 1.407 121.404 119.950 0.079 0.000 2.087 64 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 64 F C 2.590 178.454 175.800 0.107 0.000 1.100 64 F CA 2.540 60.576 58.000 0.060 0.000 1.226 64 F CB -0.460 38.643 39.000 0.171 0.000 0.983 64 F HN 0.081 nan 8.300 nan 0.000 0.479 65 K N 0.201 120.770 120.400 0.282 0.000 2.002 65 K HA -0.266 4.055 4.320 0.000 0.000 0.209 65 K C 2.168 178.788 176.600 0.033 0.000 1.048 65 K CA 1.913 58.301 56.287 0.169 0.000 0.930 65 K CB -0.661 31.948 32.500 0.182 0.000 0.714 65 K HN 0.302 nan 8.250 nan 0.000 0.438 66 D N 0.330 120.739 120.400 0.015 0.000 2.126 66 D HA -0.215 4.425 4.640 0.000 0.000 0.190 66 D C 0.741 177.001 176.300 -0.066 0.000 1.001 66 D CA 0.994 54.985 54.000 -0.015 0.000 0.841 66 D CB -0.267 40.543 40.800 0.018 0.000 0.949 66 D HN 0.250 nan 8.370 nan 0.000 0.446 70 L N -0.079 120.985 121.223 -0.265 0.000 2.185 70 L HA 0.103 4.443 4.340 0.000 0.000 0.198 70 L C 1.568 178.119 176.870 -0.532 0.000 1.079 70 L CA 1.119 55.737 54.840 -0.371 0.000 0.780 70 L CB 0.014 41.869 42.059 -0.341 0.000 0.955 70 L HN 0.116 nan 8.230 nan 0.000 0.462 71 Y N -1.298 118.650 120.300 -0.585 0.000 2.462 71 Y HA 0.092 4.642 4.550 0.000 0.000 0.261 71 Y C 2.021 177.590 175.900 -0.552 0.000 1.146 71 Y CA 0.085 57.860 58.100 -0.542 0.000 1.283 71 Y CB 0.110 38.209 38.460 -0.601 0.000 1.090 71 Y HN -0.023 nan 8.280 nan 0.000 0.526 72 K N -0.458 119.652 120.400 -0.483 0.000 2.353 72 K HA 0.111 4.431 4.320 0.000 0.000 0.206 72 K C 1.725 178.120 176.600 -0.342 0.000 1.191 72 K CA 0.160 56.174 56.287 -0.456 0.000 0.897 72 K CB 0.087 32.149 32.500 -0.730 0.000 1.283 72 K HN -0.299 nan 8.250 nan 0.000 0.477 73 K N 1.450 121.650 120.400 -0.334 0.000 2.551 73 K HA -0.251 4.069 4.320 0.000 0.000 0.219 73 K C 1.075 177.330 176.600 -0.574 0.000 0.676 73 K CA 2.224 58.148 56.287 -0.606 0.000 0.864 73 K CB -1.070 31.192 32.500 -0.397 0.000 0.310 73 K HN 0.245 nan 8.250 nan 0.000 1.031 74 N N 0.341 118.813 118.700 -0.380 0.000 2.521 74 N HA -0.020 4.721 4.740 0.000 0.000 0.188 74 N C 1.318 176.701 175.510 -0.213 0.000 1.146 74 N CA 0.744 53.626 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 0.375 nan 8.380 nan 0.000 0.451 75 A N 0.624 123.312 122.820 -0.219 0.000 1.903 75 A HA 0.082 4.402 4.320 0.000 0.000 0.213 75 A C 1.126 178.634 177.584 -0.127 0.000 1.185 75 A CA 0.410 52.352 52.037 -0.160 0.000 0.628 75 A CB 0.064 18.967 19.000 -0.162 0.000 0.830 75 A HN 0.172 nan 8.150 nan 0.000 0.446 76 I N -0.208 120.276 120.570 -0.144 0.000 2.918 76 I HA 0.330 4.500 4.170 0.000 0.000 0.316 76 I C 0.056 176.142 176.117 -0.051 0.000 1.001 76 I CA -1.272 59.981 61.300 -0.078 0.000 1.142 76 I CB 1.013 38.970 38.000 -0.071 0.000 1.356 76 I HN 0.262 nan 8.210 nan 0.000 0.524 77 D N 2.802 123.204 120.400 0.003 0.000 2.443 77 D HA -0.038 4.603 4.640 0.000 0.000 0.234 77 D C -0.084 176.242 176.300 0.044 0.000 1.172 77 D CA 0.230 54.242 54.000 0.021 0.000 0.878 77 D CB 0.547 41.375 40.800 0.048 0.000 1.204 77 D HN 0.498 nan 8.370 nan 0.000 0.453 81 Y N 3.172 123.545 120.300 0.121 0.000 2.333 81 Y HA 0.038 4.588 4.550 0.000 0.000 0.290 81 Y C 2.111 178.130 175.900 0.198 0.000 1.144 81 Y CA 1.259 59.427 58.100 0.113 0.000 1.228 81 Y CB -0.003 38.453 38.460 -0.007 0.000 0.985 81 Y HN -0.043 nan 8.280 nan 0.000 0.542 82 K N -0.105 120.415 120.400 0.201 0.000 2.113 82 K HA -0.164 4.157 4.320 0.000 0.000 0.208 82 K C 2.326 178.967 176.600 0.067 0.000 1.047 82 K CA 1.202 57.550 56.287 0.103 0.000 0.928 82 K CB -1.157 31.407 32.500 0.106 0.000 0.716 82 K HN 0.521 nan 8.250 nan 0.000 0.446 83 G N 0.165 109.044 108.800 0.133 0.000 2.446 83 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 83 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 83 G C 1.383 176.322 174.900 0.065 0.000 1.168 83 G CA 0.759 45.915 45.100 0.093 0.000 0.771 83 G HN 0.250 nan 8.290 nan 0.000 0.551 84 Y N 1.300 121.601 120.300 0.001 0.000 2.293 84 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 84 Y C 2.877 178.813 175.900 0.059 0.000 1.137 84 Y CA 1.345 59.504 58.100 0.098 0.000 1.202 84 Y CB -0.156 38.255 38.460 -0.082 0.000 0.990 84 Y HN 0.334 nan 8.280 nan 0.000 0.537 85 E N -0.360 119.826 120.200 -0.024 0.000 2.106 85 E HA -0.269 4.081 4.350 0.000 0.000 0.192 85 E C 2.010 178.604 176.600 -0.010 0.000 0.984 85 E CA 1.249 57.628 56.400 -0.035 0.000 0.806 85 E CB -0.170 29.480 29.700 -0.082 0.000 0.750 85 E HN 0.377 nan 8.360 nan 0.000 0.458 86 Q N 1.007 120.772 119.800 -0.057 0.000 2.016 86 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 86 Q C 2.124 177.978 176.000 -0.243 0.000 0.978 86 Q CA 2.196 57.864 55.803 -0.224 0.000 0.833 86 Q CB -0.600 28.006 28.738 -0.221 0.000 0.895 86 Q HN 0.107 nan 8.270 nan 0.000 0.427 87 T N 1.495 116.040 114.554 -0.016 0.000 2.737 87 T HA -0.168 4.183 4.350 0.000 0.000 0.269 87 T C 1.616 176.287 174.700 -0.048 0.000 1.040 87 T CA 1.305 63.472 62.100 0.111 0.000 1.142 87 T CB -0.441 68.426 68.868 -0.001 0.000 0.861 87 T HN 0.321 nan 8.240 nan 0.000 0.456 88 L N 1.535 122.744 121.223 -0.022 0.000 1.976 88 L HA -0.009 4.331 4.340 0.000 0.000 0.209 88 L C 2.316 179.225 176.870 0.065 0.000 1.071 88 L CA 2.014 56.880 54.840 0.042 0.000 0.746 88 L CB -0.736 41.484 42.059 0.267 0.000 0.890 88 L HN 0.073 nan 8.230 nan 0.000 0.432 89 K N -1.275 119.141 120.400 0.027 0.000 2.015 89 K HA -0.280 4.040 4.320 0.000 0.000 0.216 89 K C 2.197 178.872 176.600 0.124 0.000 1.052 89 K CA 2.469 58.768 56.287 0.021 0.000 0.937 89 K CB -0.702 31.742 32.500 -0.094 0.000 0.719 89 K HN 0.512 nan 8.250 nan 0.000 0.446 90 Y N 0.191 120.544 120.300 0.088 0.000 2.069 90 Y HA -0.314 4.236 4.550 0.000 0.000 0.278 90 Y C 2.386 178.371 175.900 0.141 0.000 1.175 90 Y CA 0.657 58.821 58.100 0.106 0.000 1.134 90 Y CB -0.204 38.185 38.460 -0.119 0.000 0.965 90 Y HN 0.144 nan 8.280 nan 0.000 0.498 91 L N 0.764 122.175 121.223 0.315 0.000 2.043 91 L HA -0.274 4.066 4.340 0.000 0.000 0.212 91 L C 2.091 179.084 176.870 0.206 0.000 1.075 91 L CA 1.848 56.846 54.840 0.264 0.000 0.752 91 L CB -0.605 41.522 42.059 0.115 0.000 0.891 91 L HN 0.109 nan 8.230 nan 0.000 0.432 92 K N -1.730 118.769 120.400 0.165 0.000 2.147 92 K HA -0.135 4.185 4.320 0.000 0.000 0.205 92 K C 1.792 178.452 176.600 0.101 0.000 1.049 92 K CA 1.680 58.042 56.287 0.125 0.000 0.936 92 K CB -0.300 32.262 32.500 0.103 0.000 0.722 92 K HN 0.430 nan 8.250 nan 0.000 0.446 93 T N 0.406 115.029 114.554 0.116 0.000 2.673 93 T HA -0.071 4.279 4.350 0.000 0.000 0.248 93 T C 0.879 175.555 174.700 -0.040 0.000 1.080 93 T CA 0.816 62.920 62.100 0.006 0.000 1.203 93 T CB -0.438 68.412 68.868 -0.029 0.000 0.893 93 T HN 0.008 nan 8.240 nan 0.000 0.404 97 N N 0.723 119.454 118.700 0.052 0.000 2.523 97 N HA 0.154 4.894 4.740 0.000 0.000 0.208 97 N C 0.280 175.821 175.510 0.052 0.000 1.313 97 N CA 0.324 53.405 53.050 0.052 0.000 0.853 97 N CB 0.037 38.548 38.487 0.040 0.000 1.090 97 N HN 0.134 nan 8.380 nan 0.000 0.463 98 V N 1.755 121.704 119.914 0.059 0.000 2.485 98 V HA -0.006 4.114 4.120 0.000 0.000 0.287 98 V C 0.650 176.778 176.094 0.056 0.000 1.022 98 V CA -0.302 62.027 62.300 0.049 0.000 1.067 98 V CB 0.247 32.101 31.823 0.052 0.000 0.967 98 V HN 0.089 nan 8.190 nan 0.000 0.479 99 L N 4.987 126.233 121.223 0.039 0.000 2.305 99 L HA 0.322 4.662 4.340 0.000 0.000 0.281 99 L C 1.092 177.985 176.870 0.039 0.000 1.085 99 L CA 0.189 55.056 54.840 0.044 0.000 0.813 99 L CB 1.032 43.111 42.059 0.033 0.000 1.157 99 L HN 0.603 nan 8.230 nan 0.000 0.436 100 I N 2.063 122.664 120.570 0.052 0.000 2.300 100 I HA -0.300 3.870 4.170 0.000 0.000 0.252 100 I C 2.180 178.346 176.117 0.082 0.000 1.119 100 I CA 2.032 63.372 61.300 0.068 0.000 1.384 100 I CB 0.052 38.040 38.000 -0.020 0.000 1.062 100 I HN 0.855 nan 8.210 nan 0.000 0.426 101 S N -1.311 114.412 115.700 0.039 0.000 2.603 101 S HA 0.022 4.493 4.470 0.000 0.000 0.220 101 S C 1.563 176.180 174.600 0.027 0.000 0.967 101 S CA 0.600 58.822 58.200 0.036 0.000 0.920 101 S CB -0.431 62.779 63.200 0.017 0.000 0.773 101 S HN 0.647 nan 8.310 nan 0.000 0.529 102 E N 0.585 120.790 120.200 0.009 0.000 2.389 102 E HA 0.304 4.654 4.350 0.000 0.000 0.199 102 E C -0.077 176.483 176.600 -0.066 0.000 0.978 102 E CA -0.224 56.166 56.400 -0.015 0.000 0.912 102 E CB 0.149 29.842 29.700 -0.012 0.000 0.907 102 E HN 0.559 nan 8.360 nan 0.000 0.494 103 I N 2.747 123.238 120.570 -0.131 0.000 2.752 103 I HA -0.052 4.118 4.170 0.000 0.000 0.289 103 I C 0.678 176.567 176.117 -0.379 0.000 1.197 103 I CA 0.393 61.459 61.300 -0.389 0.000 1.432 103 I CB 0.243 37.738 38.000 -0.841 0.000 1.359 103 I HN 0.019 nan 8.210 nan 0.000 0.571 104 T N 1.921 116.284 114.554 -0.318 0.000 2.916 104 T HA 0.592 4.942 4.350 0.000 0.000 0.292 104 T C 0.831 175.479 174.700 -0.085 0.000 1.064 104 T CA -0.331 61.695 62.100 -0.123 0.000 1.011 104 T CB 1.878 70.720 68.868 -0.043 0.000 1.152 104 T HN 0.571 nan 8.240 nan 0.000 0.510 105 A N 1.225 124.084 122.820 0.064 0.000 1.986 105 A HA -0.029 4.291 4.320 0.000 0.000 0.220 105 A C 2.413 180.048 177.584 0.085 0.000 1.171 105 A CA 2.295 54.408 52.037 0.127 0.000 0.640 105 A CB -1.419 17.649 19.000 0.114 0.000 0.811 105 A HN 0.809 nan 8.150 nan 0.000 0.451 106 S N -0.579 115.138 115.700 0.029 0.000 2.348 106 S HA -0.068 4.402 4.470 0.000 0.000 0.219 106 S C 2.307 176.899 174.600 -0.014 0.000 1.033 106 S CA 1.067 59.271 58.200 0.007 0.000 0.974 106 S CB -0.329 62.870 63.200 -0.002 0.000 0.868 106 S HN 0.625 nan 8.310 nan 0.000 0.459 107 S N 0.713 116.390 115.700 -0.038 0.000 2.369 107 S HA -0.208 4.262 4.470 0.000 0.000 0.225 107 S C 1.617 176.188 174.600 -0.048 0.000 1.043 107 S CA 1.882 60.048 58.200 -0.057 0.000 1.074 107 S CB -0.624 62.511 63.200 -0.108 0.000 0.962 107 S HN 0.616 nan 8.310 nan 0.000 0.433 108 Y N 1.900 122.085 120.300 -0.192 0.000 2.128 108 Y HA -0.289 4.261 4.550 0.001 0.000 0.284 108 Y C 2.726 178.593 175.900 -0.056 0.000 1.154 108 Y CA 2.236 60.249 58.100 -0.144 0.000 1.149 108 Y CB -0.453 37.903 38.460 -0.173 0.000 0.976 108 Y HN 0.195 nan 8.280 nan 0.000 0.505 109 Q N 0.905 120.651 119.800 -0.089 0.000 2.096 109 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 109 Q C 2.361 178.266 176.000 -0.159 0.000 0.982 109 Q CA 2.082 57.795 55.803 -0.149 0.000 0.850 109 Q CB -0.422 28.294 28.738 -0.036 0.000 0.901 109 Q HN 0.507 nan 8.270 nan 0.000 0.422 110 R N -0.933 119.506 120.500 -0.101 0.000 2.066 110 R HA -0.057 4.283 4.340 0.000 0.000 0.232 110 R C 2.085 178.339 176.300 -0.076 0.000 1.131 110 R CA 1.312 57.370 56.100 -0.069 0.000 0.955 110 R CB -0.432 29.846 30.300 -0.038 0.000 0.851 110 R HN 0.323 nan 8.270 nan 0.000 0.432 111 A N 0.668 123.428 122.820 -0.100 0.000 1.902 111 A HA -0.161 4.159 4.320 0.000 0.000 0.217 111 A C 1.995 179.481 177.584 -0.162 0.000 1.181 111 A CA 1.130 53.126 52.037 -0.068 0.000 0.623 111 A CB -0.513 18.460 19.000 -0.044 0.000 0.818 111 A HN 0.290 nan 8.150 nan 0.000 0.443 112 L N 0.457 121.497 121.223 -0.305 0.000 2.083 112 L HA -0.165 4.175 4.340 0.000 0.000 0.209 112 L C 2.210 178.987 176.870 -0.156 0.000 1.083 112 L CA 1.622 56.269 54.840 -0.322 0.000 0.752 112 L CB -0.695 41.073 42.059 -0.484 0.000 0.899 112 L HN 0.395 nan 8.230 nan 0.000 0.433 113 N N -0.427 118.202 118.700 -0.117 0.000 2.080 113 N HA -0.218 4.522 4.740 0.000 0.000 0.189 113 N C 1.873 177.373 175.510 -0.016 0.000 1.036 113 N CA 1.070 54.086 53.050 -0.057 0.000 0.846 113 N CB -0.184 38.273 38.487 -0.049 0.000 1.015 113 N HN 0.131 nan 8.380 nan 0.000 0.423 114 K N 1.223 121.626 120.400 0.006 0.000 2.089 114 K HA -0.146 4.174 4.320 0.000 0.000 0.210 114 K C 1.880 178.535 176.600 0.090 0.000 1.048 114 K CA 1.096 57.427 56.287 0.073 0.000 0.926 114 K CB -0.822 31.768 32.500 0.149 0.000 0.714 114 K HN 0.142 nan 8.250 nan 0.000 0.448 115 F N 0.354 120.146 119.950 -0.264 0.000 2.146 115 F HA -0.034 4.493 4.527 0.001 0.000 0.298 115 F C 1.896 177.594 175.800 -0.171 0.000 1.096 115 F CA 1.529 59.213 58.000 -0.527 0.000 1.275 115 F CB -0.581 37.773 39.000 -1.075 0.000 1.008 115 F HN 0.095 nan 8.300 nan 0.000 0.480 116 A N 0.503 123.370 122.820 0.078 0.000 2.070 116 A HA -0.203 4.117 4.320 0.000 0.000 0.220 116 A C 1.803 179.364 177.584 -0.037 0.000 1.159 116 A CA 1.476 53.542 52.037 0.048 0.000 0.656 116 A CB -1.082 17.939 19.000 0.034 0.000 0.800 116 A HN 0.687 nan 8.150 nan 0.000 0.453 117 E N -0.293 119.875 120.200 -0.053 0.000 2.416 117 E HA 0.023 4.373 4.350 0.000 0.000 0.189 117 E C 0.406 176.925 176.600 -0.135 0.000 1.091 117 E CA 0.906 57.263 56.400 -0.072 0.000 0.889 117 E CB -0.450 29.224 29.700 -0.043 0.000 1.015 117 E HN 0.520 nan 8.360 nan 0.000 0.479 118 T N -3.138 111.271 114.554 -0.241 0.000 3.412 118 T HA 0.128 4.479 4.350 0.000 0.000 0.305 118 T C -0.118 174.092 174.700 -0.817 0.000 0.892 118 T CA -0.551 61.285 62.100 -0.439 0.000 0.936 118 T CB -0.105 68.492 68.868 -0.451 0.000 1.202 118 T HN 0.148 nan 8.240 nan 0.000 0.621 119 H N 0.438 119.302 119.070 -0.342 0.000 2.961 119 H HA 0.753 5.310 4.556 0.000 0.000 0.371 119 H C -0.267 174.985 175.328 -0.126 0.000 1.190 119 H CA -0.777 55.080 56.048 -0.317 0.000 1.138 119 H CB 2.070 31.431 29.762 -0.669 0.000 1.816 119 H HN 0.348 nan 8.280 nan 0.000 0.551 120 A N 1.293 124.155 122.820 0.071 0.000 2.346 120 A HA 0.096 4.416 4.320 0.000 0.000 0.252 120 A C 1.669 179.312 177.584 0.097 0.000 1.089 120 A CA -0.096 51.979 52.037 0.062 0.000 0.797 120 A CB 0.514 19.550 19.000 0.060 0.000 1.047 120 A HN 0.869 nan 8.150 nan 0.000 0.494 121 K N 0.535 120.976 120.400 0.067 0.000 1.991 121 K HA -0.185 4.135 4.320 0.000 0.000 0.212 121 K C 2.090 178.742 176.600 0.085 0.000 1.049 121 K CA 1.765 58.093 56.287 0.067 0.000 0.932 121 K CB -0.450 32.076 32.500 0.043 0.000 0.717 121 K HN 0.767 nan 8.250 nan 0.000 0.441 122 A N 0.555 123.422 122.820 0.078 0.000 1.927 122 A HA -0.244 4.076 4.320 0.000 0.000 0.220 122 A C 2.220 179.872 177.584 0.113 0.000 1.185 122 A CA 2.486 54.574 52.037 0.084 0.000 0.639 122 A CB -1.014 18.030 19.000 0.074 0.000 0.820 122 A HN 0.513 nan 8.150 nan 0.000 0.451 123 S N -1.759 114.028 115.700 0.146 0.000 2.345 123 S HA -0.158 4.312 4.470 0.000 0.000 0.220 123 S C 2.228 176.967 174.600 0.232 0.000 1.031 123 S CA 2.238 60.560 58.200 0.204 0.000 0.996 123 S CB -0.695 62.652 63.200 0.245 0.000 0.882 123 S HN 0.666 nan 8.310 nan 0.000 0.445 124 T N 1.008 115.727 114.554 0.275 0.000 2.759 124 T HA -0.136 4.214 4.350 0.000 0.000 0.269 124 T C 1.855 176.593 174.700 0.062 0.000 1.042 124 T CA 2.029 64.251 62.100 0.203 0.000 1.140 124 T CB -0.467 68.554 68.868 0.256 0.000 0.864 124 T HN 0.536 nan 8.240 nan 0.000 0.455 125 K N -0.253 120.205 120.400 0.096 0.000 2.032 125 K HA -0.066 4.254 4.320 0.000 0.000 0.209 125 K C 2.420 179.076 176.600 0.093 0.000 1.048 125 K CA 1.618 57.966 56.287 0.101 0.000 0.927 125 K CB -0.843 31.709 32.500 0.087 0.000 0.712 125 K HN 0.424 nan 8.250 nan 0.000 0.441 126 G N 0.793 109.644 108.800 0.085 0.000 2.440 126 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 126 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 126 G C 1.312 176.228 174.900 0.028 0.000 1.154 126 G CA 0.828 45.962 45.100 0.058 0.000 0.767 126 G HN 0.414 nan 8.290 nan 0.000 0.552 127 F N 1.542 121.406 119.950 -0.142 0.000 2.046 127 F HA -0.118 4.409 4.527 0.001 0.000 0.297 127 F C 2.441 178.138 175.800 -0.171 0.000 1.123 127 F CA 1.970 59.814 58.000 -0.259 0.000 1.199 127 F CB -0.945 37.633 39.000 -0.703 0.000 0.972 127 F HN 0.321 nan 8.300 nan 0.000 0.474 128 H N -0.282 118.585 119.070 -0.338 0.000 2.254 128 H HA -0.198 4.358 4.556 0.000 0.000 0.294 128 H C 2.531 177.737 175.328 -0.204 0.000 1.071 128 H CA 3.147 59.041 56.048 -0.257 0.000 1.228 128 H CB -1.152 28.581 29.762 -0.048 0.000 1.358 128 H HN 0.393 nan 8.280 nan 0.000 0.495 129 T N -0.141 114.218 114.554 -0.325 0.000 2.620 129 T HA -0.299 4.051 4.350 0.000 0.000 0.267 129 T C 2.248 176.774 174.700 -0.290 0.000 1.044 129 T CA 2.452 64.353 62.100 -0.332 0.000 1.161 129 T CB -0.309 68.488 68.868 -0.118 0.000 0.862 129 T HN 0.464 nan 8.240 nan 0.000 0.438 130 R N -0.181 120.175 120.500 -0.241 0.000 2.091 130 R HA -0.043 4.297 4.340 0.000 0.000 0.238 130 R C 2.614 178.861 176.300 -0.088 0.000 1.136 130 R CA 1.660 57.654 56.100 -0.176 0.000 0.959 130 R CB -0.707 29.434 30.300 -0.264 0.000 0.856 130 R HN 0.369 nan 8.270 nan 0.000 0.437 131 V N 0.888 120.632 119.914 -0.283 0.000 2.343 131 V HA -0.271 3.849 4.120 0.000 0.000 0.247 131 V C 2.449 178.359 176.094 -0.307 0.000 1.051 131 V CA 1.908 64.056 62.300 -0.253 0.000 1.036 131 V CB -0.603 30.929 31.823 -0.485 0.000 0.654 131 V HN 0.328 nan 8.190 nan 0.000 0.451 132 R N 0.522 120.768 120.500 -0.425 0.000 2.094 132 R HA -0.223 4.117 4.340 0.000 0.000 0.239 132 R C 2.325 178.390 176.300 -0.392 0.000 1.137 132 R CA 1.959 57.786 56.100 -0.455 0.000 0.943 132 R CB -0.602 29.371 30.300 -0.545 0.000 0.850 132 R HN 0.470 nan 8.270 nan 0.000 0.433 133 A N 0.364 122.986 122.820 -0.329 0.000 1.948 133 A HA -0.221 4.099 4.320 0.000 0.000 0.220 133 A C 2.182 179.362 177.584 -0.673 0.000 1.177 133 A CA 2.183 54.039 52.037 -0.301 0.000 0.636 133 A CB -0.788 18.187 19.000 -0.043 0.000 0.815 133 A HN 0.658 nan 8.150 nan 0.000 0.449 134 S N -0.593 114.464 115.700 -1.071 0.000 2.423 134 S HA -0.082 4.388 4.470 0.000 0.000 0.231 134 S C 1.607 175.753 174.600 -0.757 0.000 1.014 134 S CA 1.364 58.537 58.200 -1.711 0.000 0.965 134 S CB -0.491 61.983 63.200 -1.212 0.000 0.785 134 S HN 0.288 nan 8.310 nan 0.000 0.495 135 I N 2.100 122.364 120.570 -0.510 0.000 2.439 135 I HA -0.051 4.119 4.170 0.000 0.000 0.251 135 I C 2.626 178.506 176.117 -0.396 0.000 1.139 135 I CA 0.798 61.828 61.300 -0.450 0.000 1.438 135 I CB -0.559 37.090 38.000 -0.585 0.000 1.085 135 I HN 0.183 nan 8.210 nan 0.000 0.427 136 Q N -0.465 119.117 119.800 -0.363 0.000 2.029 136 Q HA -0.302 4.038 4.340 0.000 0.000 0.209 136 Q C 2.571 178.453 176.000 -0.196 0.000 0.999 136 Q CA 2.179 57.831 55.803 -0.253 0.000 0.857 136 Q CB -1.536 27.085 28.738 -0.195 0.000 0.926 136 Q HN 0.518 nan 8.270 nan 0.000 0.415 137 C N 0.431 119.617 119.300 -0.190 0.000 2.411 137 C HA -0.123 4.338 4.460 0.000 0.000 0.279 137 C C 2.759 177.695 174.990 -0.090 0.000 1.288 137 C CA 0.399 59.350 59.018 -0.112 0.000 1.764 137 C CB -1.220 26.451 27.740 -0.115 0.000 1.974 137 C HN 0.415 nan 8.230 nan 0.000 0.498 138 L N 0.546 121.682 121.223 -0.146 0.000 2.083 138 L HA -0.058 4.282 4.340 0.000 0.000 0.209 138 L C 2.179 178.954 176.870 -0.159 0.000 1.083 138 L CA 1.836 56.575 54.840 -0.169 0.000 0.752 138 L CB -0.635 41.221 42.059 -0.337 0.000 0.899 138 L HN 0.250 nan 8.230 nan 0.000 0.433 139 I N -1.057 119.405 120.570 -0.179 0.000 2.162 139 I HA -0.173 3.997 4.170 0.000 0.000 0.238 139 I C 2.467 178.526 176.117 -0.095 0.000 1.076 139 I CA 0.939 62.149 61.300 -0.150 0.000 1.353 139 I CB -1.202 36.694 38.000 -0.173 0.000 1.063 139 I HN 0.299 nan 8.210 nan 0.000 0.408 140 E N 1.345 121.495 120.200 -0.083 0.000 2.086 140 E HA -0.266 4.084 4.350 0.000 0.000 0.200 140 E C 2.000 178.585 176.600 -0.026 0.000 1.012 140 E CA 1.762 58.133 56.400 -0.048 0.000 0.812 140 E CB -0.036 29.641 29.700 -0.037 0.000 0.743 140 E HN 0.542 nan 8.360 nan 0.000 0.453 141 E N -1.246 118.944 120.200 -0.017 0.000 2.204 141 E HA -0.046 4.304 4.350 0.000 0.000 0.194 141 E C 1.010 177.604 176.600 -0.010 0.000 0.989 141 E CA 0.590 56.994 56.400 0.006 0.000 0.824 141 E CB -0.041 29.678 29.700 0.031 0.000 0.756 141 E HN 0.411 nan 8.360 nan 0.000 0.477 142 G N 1.340 110.120 108.800 -0.033 0.000 2.255 142 G HA2 -0.284 3.676 3.960 0.000 0.000 0.239 142 G HA3 -0.284 3.676 3.960 0.000 0.000 0.239 142 G C 0.425 175.302 174.900 -0.038 0.000 1.083 142 G CA 0.211 45.288 45.100 -0.038 0.000 0.826 142 G HN 0.213 nan 8.290 nan 0.000 0.493 143 R N -1.495 118.972 120.500 -0.056 0.000 2.335 143 R HA 0.458 4.798 4.340 0.000 0.000 0.210 143 R C 0.567 176.816 176.300 -0.085 0.000 0.892 143 R CA 0.101 56.166 56.100 -0.058 0.000 1.048 143 R CB 0.730 30.995 30.300 -0.057 0.000 1.067 143 R HN 0.406 nan 8.270 nan 0.000 0.524 144 L N 0.146 121.305 121.223 -0.106 0.000 2.381 144 L HA 0.276 4.616 4.340 0.000 0.000 0.268 144 L C 0.685 177.498 176.870 -0.095 0.000 0.997 144 L CA -0.497 54.273 54.840 -0.117 0.000 0.818 144 L CB 2.063 44.005 42.059 -0.194 0.000 1.310 144 L HN -0.245 nan 8.230 nan 0.000 0.416 145 Q N 2.477 122.238 119.800 -0.066 0.000 1.994 145 Q HA 0.004 4.344 4.340 0.000 0.000 0.198 145 Q C -0.463 175.500 176.000 -0.063 0.000 0.976 145 Q CA 1.649 57.423 55.803 -0.049 0.000 0.828 145 Q CB 0.209 28.934 28.738 -0.021 0.000 0.894 145 Q HN 0.754 nan 8.270 nan 0.000 0.432 146 K N 0.033 120.392 120.400 -0.068 0.000 2.498 146 K HA 0.323 4.643 4.320 0.000 0.000 0.254 146 K C -1.149 175.353 176.600 -0.163 0.000 0.933 146 K CA -0.796 55.441 56.287 -0.084 0.000 0.806 146 K CB 1.446 33.928 32.500 -0.030 0.000 1.301 146 K HN -0.279 nan 8.250 nan 0.000 0.432 147 D N 2.969 123.243 120.400 -0.211 0.000 2.346 147 D HA 0.023 4.663 4.640 0.000 0.000 0.260 147 D C 0.229 176.384 176.300 -0.242 0.000 1.252 147 D CA -0.471 53.316 54.000 -0.356 0.000 0.895 147 D CB 0.302 40.940 40.800 -0.270 0.000 1.097 147 D HN 0.551 nan 8.370 nan 0.000 0.489 148 F N 1.161 121.019 119.950 -0.152 0.000 2.789 148 F HA 0.115 4.642 4.527 -0.000 0.000 0.300 148 F C 1.853 177.557 175.800 -0.158 0.000 1.132 148 F CA 0.164 58.090 58.000 -0.124 0.000 1.404 148 F CB -1.022 37.915 39.000 -0.105 0.000 1.114 148 F HN 0.246 nan 8.300 nan 0.000 0.584 149 T N -3.855 110.650 114.554 -0.081 0.000 3.107 149 T HA 0.047 4.397 4.350 0.000 0.000 0.249 149 T C 1.548 176.307 174.700 0.099 0.000 1.096 149 T CA 0.697 62.749 62.100 -0.079 0.000 1.012 149 T CB -0.709 67.909 68.868 -0.417 0.000 0.977 149 T HN 0.364 nan 8.240 nan 0.000 0.527 150 T N 1.635 116.197 114.554 0.013 0.000 2.645 150 T HA -0.038 4.313 4.350 0.000 0.000 0.233 150 T C 2.001 176.743 174.700 0.071 0.000 1.158 150 T CA 0.578 62.694 62.100 0.026 0.000 1.610 150 T CB -0.315 68.538 68.868 -0.025 0.000 1.059 150 T HN 0.230 nan 8.240 nan 0.000 0.395 151 R N 0.745 121.275 120.500 0.049 0.000 2.139 151 R HA -0.050 4.290 4.340 0.000 0.000 0.243 151 R C 2.212 178.545 176.300 0.055 0.000 1.145 151 R CA 1.145 57.271 56.100 0.044 0.000 0.976 151 R CB -0.831 29.489 30.300 0.033 0.000 0.866 151 R HN 0.557 nan 8.270 nan 0.000 0.449 152 A N 0.893 123.770 122.820 0.094 0.000 2.215 152 A HA -0.026 4.294 4.320 0.000 0.000 0.208 152 A C 1.630 179.229 177.584 0.026 0.000 1.296 152 A CA 0.331 52.431 52.037 0.104 0.000 0.918 152 A CB -0.412 18.734 19.000 0.244 0.000 0.806 152 A HN 0.180 nan 8.150 nan 0.000 0.490 153 V N -0.071 119.846 119.914 0.004 0.000 3.330 153 V HA -0.052 4.068 4.120 0.000 0.000 0.273 153 V C 0.725 176.736 176.094 -0.137 0.000 1.179 153 V CA 0.831 63.087 62.300 -0.074 0.000 1.174 153 V CB -0.648 31.204 31.823 0.049 0.000 0.794 153 V HN 0.329 nan 8.190 nan 0.000 0.527 154 V N 2.840 122.690 119.914 -0.107 0.000 2.455 154 V HA 0.329 4.449 4.120 0.000 0.000 0.273 154 V C -0.115 175.894 176.094 -0.142 0.000 1.045 154 V CA -0.309 61.935 62.300 -0.093 0.000 0.976 154 V CB 0.960 32.748 31.823 -0.057 0.000 0.993 154 V HN 0.737 nan 8.190 nan 0.000 0.475 155 K N 3.925 124.256 120.400 -0.116 0.000 2.545 155 K HA 0.693 5.013 4.320 0.000 0.000 0.252 155 K C 0.199 176.770 176.600 -0.049 0.000 0.948 155 K CA -0.320 55.901 56.287 -0.110 0.000 0.827 155 K CB 1.158 33.581 32.500 -0.129 0.000 1.128 155 K HN 0.593 nan 8.250 nan 0.000 0.429 156 G N 2.887 111.662 108.800 -0.041 0.000 2.608 156 G HA2 0.296 4.256 3.960 0.000 0.000 0.291 156 G HA3 0.296 4.256 3.960 0.000 0.000 0.291 156 G C -0.063 174.838 174.900 0.002 0.000 1.306 156 G CA 0.032 45.121 45.100 -0.018 0.000 1.085 156 G HN 0.615 nan 8.290 nan 0.000 0.619 157 L N -4.234 116.990 121.223 0.002 0.000 2.459 157 L HA 0.837 5.177 4.340 0.000 0.000 0.238 157 L C -0.021 176.847 176.870 -0.003 0.000 1.152 157 L CA -0.767 54.078 54.840 0.009 0.000 1.091 157 L CB -0.151 41.912 42.059 0.007 0.000 1.596 157 L HN 0.592 nan 8.230 nan 0.000 0.422 158 E N 0.000 120.197 120.200 -0.005 0.000 2.725 158 E HA 0.000 4.350 4.350 0.000 0.000 0.291 158 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 158 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440