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 3drz_1_C DATA FIRST_RESID 44 DATA SEQUENCE KWVRLNVGGT YFLTTRQTLc RDPKSFLYRL cQXXXXXXSD KDETGAYLID DATA SEQUENCE RDPTYFGPVL NYLRHGKLVI NKDLAEEGVL EEAEFYNITS LIKLVKDKIR DATA SEQUENCE ER 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 44 K HA 0.000 nan 4.320 nan 0.000 0.191 44 K C 0.000 176.427 176.600 -0.288 0.000 0.988 44 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 44 K CB 0.000 32.316 32.500 -0.307 0.000 1.064 45 W N 2.557 123.876 121.300 0.033 0.000 2.272 45 W HA 0.487 5.089 4.660 -0.096 0.000 0.318 45 W C -0.236 176.324 176.519 0.068 0.000 1.255 45 W CA -0.506 56.867 57.345 0.046 0.000 1.200 45 W CB 1.550 31.031 29.460 0.034 0.000 1.170 45 W HN -0.211 nan 8.180 nan 0.000 0.549 46 V N 4.209 124.313 119.914 0.316 0.000 2.588 46 V HA 0.488 4.552 4.120 -0.093 0.000 0.304 46 V C -0.207 176.075 176.094 0.313 0.000 1.042 46 V CA -1.461 61.007 62.300 0.280 0.000 0.877 46 V CB 1.749 33.712 31.823 0.234 0.000 0.996 46 V HN 0.469 nan 8.190 nan 0.000 0.425 47 R N 4.110 124.780 120.500 0.284 0.000 2.460 47 R HA 0.782 5.066 4.340 -0.093 0.000 0.303 47 R C -1.315 175.198 176.300 0.355 0.000 0.968 47 R CA -0.600 55.674 56.100 0.289 0.000 0.889 47 R CB 1.738 32.147 30.300 0.181 0.000 1.123 47 R HN 0.563 nan 8.270 nan 0.000 0.455 48 L N 2.251 123.715 121.223 0.401 0.000 2.362 48 L HA 0.384 4.668 4.340 -0.093 0.000 0.275 48 L C -0.406 176.668 176.870 0.339 0.000 0.998 48 L CA -0.976 54.075 54.840 0.351 0.000 0.820 48 L CB 1.908 44.117 42.059 0.250 0.000 1.270 48 L HN 0.501 nan 8.230 nan 0.000 0.415 49 N N 2.944 121.764 118.700 0.200 0.000 2.678 49 N HA 0.209 4.894 4.740 -0.093 0.000 0.231 49 N C -1.105 174.383 175.510 -0.036 0.000 1.038 49 N CA -0.271 52.752 53.050 -0.045 0.000 0.932 49 N CB 1.138 39.554 38.487 -0.118 0.000 1.176 49 N HN 0.271 nan 8.380 nan 0.000 0.511 50 V N 2.534 122.449 119.914 0.002 0.000 2.320 50 V HA 0.376 4.440 4.120 -0.093 0.000 0.265 50 V C 1.392 177.470 176.094 -0.027 0.000 1.048 50 V CA -0.151 62.103 62.300 -0.077 0.000 0.865 50 V CB 0.440 32.074 31.823 -0.316 0.000 1.043 50 V HN 0.813 nan 8.190 nan 0.000 0.474 51 G N 3.879 112.643 108.800 -0.061 0.000 2.203 51 G HA2 -0.034 3.870 3.960 -0.093 0.000 0.263 51 G HA3 -0.034 3.870 3.960 -0.093 0.000 0.263 51 G C 1.069 175.929 174.900 -0.066 0.000 1.012 51 G CA 0.598 45.665 45.100 -0.054 0.000 0.749 51 G HN 2.093 nan 8.290 nan 0.000 0.512 52 G N -3.064 105.661 108.800 -0.125 0.000 2.201 52 G HA2 0.013 3.917 3.960 -0.093 0.000 0.212 52 G HA3 0.013 3.917 3.960 -0.093 0.000 0.212 52 G C 0.198 174.938 174.900 -0.268 0.000 0.994 52 G CA 0.536 45.526 45.100 -0.184 0.000 0.644 52 G HN 1.555 nan 8.290 nan 0.000 0.508 53 T N 1.238 115.676 114.554 -0.194 0.000 2.794 53 T HA 0.595 4.889 4.350 -0.093 0.000 0.280 53 T C -0.622 173.949 174.700 -0.214 0.000 0.987 53 T CA -0.268 61.723 62.100 -0.181 0.000 0.993 53 T CB 1.188 70.029 68.868 -0.045 0.000 0.939 53 T HN 0.203 nan 8.240 nan 0.000 0.449 54 Y N 2.153 122.405 120.300 -0.080 0.000 2.304 54 Y HA 0.506 5.002 4.550 -0.090 0.000 0.328 54 Y C -0.085 175.691 175.900 -0.208 0.000 1.123 54 Y CA -0.760 57.330 58.100 -0.017 0.000 1.218 54 Y CB 0.509 38.961 38.460 -0.014 0.000 1.207 54 Y HN 0.534 nan 8.280 nan 0.000 0.495 55 F N 3.282 123.398 119.950 0.277 0.000 2.520 55 F HA 0.483 4.942 4.527 -0.114 0.000 0.322 55 F C -0.766 175.187 175.800 0.255 0.000 1.103 55 F CA -1.087 57.070 58.000 0.262 0.000 0.926 55 F CB 1.599 40.806 39.000 0.344 0.000 1.154 55 F HN 0.222 nan 8.300 nan 0.000 0.453 56 L N 2.941 124.381 121.223 0.362 0.000 2.305 56 L HA 0.759 5.043 4.340 -0.093 0.000 0.284 56 L C -0.288 176.817 176.870 0.391 0.000 1.013 56 L CA 0.425 55.459 54.840 0.324 0.000 0.819 56 L CB 1.414 43.586 42.059 0.187 0.000 1.227 56 L HN 0.723 nan 8.230 nan 0.000 0.417 57 T N 1.872 116.669 114.554 0.405 0.000 2.590 57 T HA 0.758 5.052 4.350 -0.093 0.000 0.282 57 T C -0.729 174.094 174.700 0.205 0.000 0.989 57 T CA 0.294 62.582 62.100 0.314 0.000 1.091 57 T CB 1.307 70.299 68.868 0.207 0.000 1.460 57 T HN 0.826 nan 8.240 nan 0.000 0.499 58 T N -0.902 113.634 114.554 -0.031 0.000 2.916 58 T HA 0.539 4.833 4.350 -0.093 0.000 0.292 58 T C 0.951 175.571 174.700 -0.134 0.000 1.064 58 T CA -0.875 61.079 62.100 -0.243 0.000 1.011 58 T CB 1.707 70.271 68.868 -0.505 0.000 1.152 58 T HN 0.593 nan 8.240 nan 0.000 0.510 59 R N 0.126 120.534 120.500 -0.153 0.000 2.105 59 R HA -0.144 4.141 4.340 -0.093 0.000 0.239 59 R C 2.494 178.732 176.300 -0.104 0.000 1.135 59 R CA 1.756 57.789 56.100 -0.111 0.000 0.967 59 R CB -0.379 29.853 30.300 -0.113 0.000 0.861 59 R HN 0.816 nan 8.270 nan 0.000 0.442 60 Q N 0.364 120.087 119.800 -0.128 0.000 2.096 60 Q HA -0.173 4.112 4.340 -0.093 0.000 0.204 60 Q C 1.549 177.507 176.000 -0.070 0.000 0.982 60 Q CA 2.165 57.912 55.803 -0.094 0.000 0.850 60 Q CB 0.019 28.689 28.738 -0.114 0.000 0.901 60 Q HN 0.245 nan 8.270 nan 0.000 0.422 61 T N 1.047 115.551 114.554 -0.083 0.000 2.737 61 T HA -0.069 4.225 4.350 -0.093 0.000 0.265 61 T C 1.683 176.363 174.700 -0.035 0.000 1.038 61 T CA 1.158 63.218 62.100 -0.065 0.000 1.144 61 T CB -0.134 68.695 68.868 -0.064 0.000 0.866 61 T HN 0.261 nan 8.240 nan 0.000 0.434 62 L N 0.361 121.570 121.223 -0.023 0.000 2.376 62 L HA -0.008 4.276 4.340 -0.093 0.000 0.219 62 L C 2.228 179.125 176.870 0.045 0.000 1.133 62 L CA 0.433 55.276 54.840 0.004 0.000 0.816 62 L CB -0.414 41.637 42.059 -0.014 0.000 0.933 62 L HN 0.379 nan 8.230 nan 0.000 0.449 63 c N -0.864 117.760 118.600 0.040 0.000 2.562 63 c HA -0.014 4.501 4.570 -0.093 0.000 0.266 63 c C 2.783 176.983 174.090 0.182 0.000 1.382 63 c CA -0.091 56.339 56.329 0.168 0.000 1.742 63 c CB -0.935 41.629 42.510 0.090 0.000 1.812 63 c HN 0.458 nan 8.230 nan 0.000 0.559 64 R N 1.318 121.864 120.500 0.076 0.000 2.103 64 R HA -0.160 4.125 4.340 -0.093 0.000 0.242 64 R C 0.199 176.522 176.300 0.039 0.000 1.142 64 R CA 1.730 57.847 56.100 0.027 0.000 0.960 64 R CB -0.156 30.125 30.300 -0.032 0.000 0.858 64 R HN 0.409 nan 8.270 nan 0.000 0.439 65 D N -0.291 120.151 120.400 0.070 0.000 2.464 65 D HA 0.158 4.742 4.640 -0.093 0.000 0.243 65 D C -1.852 174.418 176.300 -0.050 0.000 1.104 65 D CA -2.591 51.427 54.000 0.029 0.000 0.883 65 D CB 1.740 42.590 40.800 0.083 0.000 1.050 65 D HN 0.019 nan 8.370 nan 0.000 0.524 66 P HA -0.128 nan 4.420 nan 0.000 0.221 66 P C 0.659 177.644 177.300 -0.525 0.000 1.145 66 P CA 0.808 63.350 63.100 -0.930 0.000 0.795 66 P CB 0.439 31.594 31.700 -0.909 0.000 0.775 67 K N -0.188 120.083 120.400 -0.214 0.000 2.418 67 K HA 0.059 4.324 4.320 -0.093 0.000 0.195 67 K C 1.336 177.934 176.600 -0.004 0.000 1.035 67 K CA 0.049 56.276 56.287 -0.100 0.000 1.003 67 K CB -0.047 32.416 32.500 -0.063 0.000 0.793 67 K HN 0.085 nan 8.250 nan 0.000 0.494 68 S N 0.030 115.760 115.700 0.049 0.000 2.585 68 S HA 0.008 4.423 4.470 -0.093 0.000 0.273 68 S C 0.985 175.703 174.600 0.197 0.000 1.339 68 S CA -0.746 57.539 58.200 0.143 0.000 1.028 68 S CB 0.398 63.703 63.200 0.176 0.000 0.906 68 S HN 0.307 nan 8.310 nan 0.000 0.528 69 F N 3.325 123.305 119.950 0.049 0.000 2.192 69 F HA -0.116 4.359 4.527 -0.087 0.000 0.301 69 F C 1.416 177.256 175.800 0.065 0.000 1.079 69 F CA 1.676 59.692 58.000 0.027 0.000 1.303 69 F CB -0.142 38.837 39.000 -0.035 0.000 1.024 69 F HN 0.604 nan 8.300 nan 0.000 0.494 70 L N -1.097 120.305 121.223 0.299 0.000 2.313 70 L HA -0.153 4.132 4.340 -0.093 0.000 0.214 70 L C 2.078 178.951 176.870 0.005 0.000 1.119 70 L CA 0.468 55.386 54.840 0.129 0.000 0.809 70 L CB -0.876 41.283 42.059 0.166 0.000 0.933 70 L HN 0.196 nan 8.230 nan 0.000 0.449 71 Y N 2.098 122.366 120.300 -0.054 0.000 2.193 71 Y HA -0.284 4.209 4.550 -0.094 0.000 0.285 71 Y C 2.738 178.565 175.900 -0.121 0.000 1.166 71 Y CA 1.552 59.609 58.100 -0.071 0.000 1.181 71 Y CB -0.116 38.318 38.460 -0.042 0.000 0.976 71 Y HN 0.173 nan 8.280 nan 0.000 0.520 72 R N -0.818 119.574 120.500 -0.180 0.000 2.241 72 R HA -0.109 4.175 4.340 -0.093 0.000 0.224 72 R C 1.109 177.197 176.300 -0.353 0.000 1.101 72 R CA 1.085 57.023 56.100 -0.271 0.000 0.995 72 R CB -0.907 29.247 30.300 -0.244 0.000 0.870 72 R HN 0.341 nan 8.270 nan 0.000 0.463 73 L N 1.173 122.151 121.223 -0.408 0.000 2.592 73 L HA 0.091 4.376 4.340 -0.093 0.000 0.227 73 L C 1.638 178.340 176.870 -0.281 0.000 1.127 73 L CA 0.324 54.855 54.840 -0.514 0.000 0.884 73 L CB 0.016 41.678 42.059 -0.661 0.000 1.065 73 L HN 0.412 nan 8.230 nan 0.000 0.457 74 c N -2.934 115.487 118.600 -0.299 0.000 3.000 74 c HA 0.386 4.901 4.570 -0.093 0.000 0.286 74 c C 0.934 174.873 174.090 -0.251 0.000 1.343 74 c CA -0.661 55.526 56.329 -0.238 0.000 1.742 74 c CB -0.350 42.025 42.510 -0.225 0.000 2.200 74 c HN 0.284 nan 8.230 nan 0.000 0.621 83 D N 2.340 122.833 120.400 0.155 0.000 2.362 83 D HA 0.384 4.968 4.640 -0.093 0.000 0.242 83 D C -0.132 176.224 176.300 0.094 0.000 1.132 83 D CA 0.071 54.133 54.000 0.103 0.000 0.907 83 D CB 0.702 41.554 40.800 0.086 0.000 1.195 83 D HN 0.317 nan 8.370 nan 0.000 0.429 84 K N 1.006 121.414 120.400 0.013 0.000 2.375 84 K HA 0.250 4.515 4.320 -0.093 0.000 0.249 84 K C -0.554 176.046 176.600 0.000 0.000 0.942 84 K CA -0.906 55.352 56.287 -0.048 0.000 0.806 84 K CB 1.837 34.229 32.500 -0.179 0.000 1.227 84 K HN 0.406 nan 8.250 nan 0.000 0.430 85 D N 0.113 120.531 120.400 0.031 0.000 2.478 85 D HA -0.004 4.581 4.640 -0.093 0.000 0.269 85 D C 0.581 176.895 176.300 0.023 0.000 1.232 85 D CA -0.402 53.627 54.000 0.049 0.000 1.059 85 D CB 0.456 41.318 40.800 0.104 0.000 1.104 85 D HN 0.510 nan 8.370 nan 0.000 0.566 86 E N -1.503 118.713 120.200 0.026 0.000 2.401 86 E HA -0.133 4.161 4.350 -0.093 0.000 0.199 86 E C 1.520 178.112 176.600 -0.014 0.000 1.023 86 E CA 1.530 57.932 56.400 0.004 0.000 0.859 86 E CB -1.000 28.704 29.700 0.007 0.000 0.780 86 E HN 0.591 nan 8.360 nan 0.000 0.523 87 T N -3.339 111.209 114.554 -0.009 0.000 3.129 87 T HA 0.323 4.617 4.350 -0.093 0.000 0.251 87 T C 1.623 176.289 174.700 -0.057 0.000 1.117 87 T CA 0.206 62.271 62.100 -0.057 0.000 1.034 87 T CB -0.036 68.747 68.868 -0.142 0.000 0.968 87 T HN 0.434 nan 8.240 nan 0.000 0.526 88 G N 0.992 109.762 108.800 -0.050 0.000 2.159 88 G HA2 -0.058 3.847 3.960 -0.093 0.000 0.256 88 G HA3 -0.058 3.847 3.960 -0.093 0.000 0.256 88 G C 0.270 175.087 174.900 -0.138 0.000 0.977 88 G CA -0.093 44.947 45.100 -0.100 0.000 0.652 88 G HN 1.218 nan 8.290 nan 0.000 0.531 89 A N -0.267 122.541 122.820 -0.020 0.000 2.388 89 A HA 0.676 4.940 4.320 -0.093 0.000 0.257 89 A C 0.079 177.667 177.584 0.006 0.000 1.095 89 A CA -0.386 51.698 52.037 0.078 0.000 0.791 89 A CB 0.300 19.506 19.000 0.343 0.000 1.029 89 A HN 0.590 nan 8.150 nan 0.000 0.489 90 Y N 1.295 121.673 120.300 0.130 0.000 2.425 90 Y HA 0.295 4.788 4.550 -0.094 0.000 0.331 90 Y C 0.526 176.487 175.900 0.101 0.000 1.157 90 Y CA 0.368 58.528 58.100 0.100 0.000 1.372 90 Y CB 0.551 39.063 38.460 0.086 0.000 1.253 90 Y HN 0.450 nan 8.280 nan 0.000 0.536 91 L N 5.555 126.924 121.223 0.243 0.000 2.292 91 L HA 0.464 4.749 4.340 -0.093 0.000 0.284 91 L C -0.485 176.492 176.870 0.178 0.000 1.065 91 L CA -0.211 54.723 54.840 0.156 0.000 0.806 91 L CB 0.587 42.712 42.059 0.111 0.000 1.175 91 L HN 0.530 nan 8.230 nan 0.000 0.431 92 I N 2.500 123.139 120.570 0.116 0.000 2.512 92 I HA 0.138 4.253 4.170 -0.093 0.000 0.287 92 I C -0.614 175.503 176.117 -0.001 0.000 1.069 92 I CA -0.426 60.948 61.300 0.124 0.000 1.056 92 I CB 2.407 40.483 38.000 0.128 0.000 1.229 92 I HN 0.489 nan 8.210 nan 0.000 0.429 93 D N 7.226 127.605 120.400 -0.034 0.000 2.845 93 D HA 0.215 4.800 4.640 -0.093 0.000 0.235 93 D C -0.277 175.872 176.300 -0.251 0.000 1.158 93 D CA 0.013 53.947 54.000 -0.109 0.000 0.990 93 D CB 0.152 40.907 40.800 -0.075 0.000 1.094 93 D HN 0.254 nan 8.370 nan 0.000 0.486 94 R N 0.562 120.922 120.500 -0.234 0.000 2.817 94 R HA 0.293 4.577 4.340 -0.093 0.000 0.268 94 R C -1.014 175.221 176.300 -0.109 0.000 1.027 94 R CA -0.878 55.051 56.100 -0.285 0.000 0.928 94 R CB 0.319 30.351 30.300 -0.447 0.000 1.228 94 R HN 0.189 nan 8.270 nan 0.000 0.469 95 D N 2.101 122.482 120.400 -0.032 0.000 2.383 95 D HA 0.127 4.712 4.640 -0.093 0.000 0.252 95 D C -1.219 175.152 176.300 0.118 0.000 1.166 95 D CA -1.374 52.664 54.000 0.065 0.000 0.879 95 D CB 1.142 42.050 40.800 0.180 0.000 1.164 95 D HN 0.065 nan 8.370 nan 0.000 0.462 96 P HA -0.079 nan 4.420 nan 0.000 0.225 96 P C 1.001 178.478 177.300 0.294 0.000 1.156 96 P CA 0.669 63.945 63.100 0.295 0.000 0.787 96 P CB 0.316 32.228 31.700 0.353 0.000 0.802 97 T N -0.756 113.824 114.554 0.044 0.000 2.777 97 T HA -0.106 4.188 4.350 -0.093 0.000 0.266 97 T C 1.549 176.150 174.700 -0.165 0.000 1.040 97 T CA 1.335 63.356 62.100 -0.132 0.000 1.141 97 T CB -0.897 67.725 68.868 -0.410 0.000 0.868 97 T HN 0.186 nan 8.240 nan 0.000 0.444 98 Y N -0.390 119.998 120.300 0.148 0.000 2.544 98 Y HA 0.221 4.801 4.550 0.050 0.000 0.286 98 Y C 1.863 177.862 175.900 0.166 0.000 1.141 98 Y CA -0.196 57.980 58.100 0.125 0.000 1.299 98 Y CB -0.322 38.193 38.460 0.091 0.000 1.030 98 Y HN 0.196 nan 8.280 nan 0.000 0.543 99 F N 0.475 120.487 119.950 0.104 0.000 2.234 99 F HA -0.066 4.397 4.527 -0.107 0.000 0.299 99 F C 2.329 178.073 175.800 -0.094 0.000 1.087 99 F CA 1.073 59.041 58.000 -0.053 0.000 1.340 99 F CB -0.362 38.434 39.000 -0.341 0.000 1.031 99 F HN 0.042 nan 8.300 nan 0.000 0.500 100 G N 1.038 109.848 108.800 0.018 0.000 2.553 100 G HA2 -0.282 3.623 3.960 -0.093 0.000 0.218 100 G HA3 -0.282 3.623 3.960 -0.093 0.000 0.218 100 G C -0.842 174.002 174.900 -0.093 0.000 1.195 100 G CA 1.071 46.183 45.100 0.020 0.000 0.779 100 G HN 0.296 nan 8.290 nan 0.000 0.577 101 P HA 0.045 nan 4.420 nan 0.000 0.221 101 P C 2.011 179.275 177.300 -0.060 0.000 1.150 101 P CA 0.360 63.462 63.100 0.004 0.000 0.800 101 P CB 0.027 31.770 31.700 0.073 0.000 0.787 102 V N -0.231 119.586 119.914 -0.162 0.000 2.307 102 V HA -0.202 3.862 4.120 -0.093 0.000 0.245 102 V C 2.323 178.223 176.094 -0.323 0.000 1.045 102 V CA 1.550 63.727 62.300 -0.204 0.000 1.024 102 V CB -1.181 30.509 31.823 -0.222 0.000 0.651 102 V HN 0.064 nan 8.190 nan 0.000 0.449 103 L N 0.573 121.389 121.223 -0.678 0.000 2.141 103 L HA -0.084 4.200 4.340 -0.093 0.000 0.209 103 L C 2.070 178.749 176.870 -0.319 0.000 1.094 103 L CA 1.832 56.315 54.840 -0.595 0.000 0.763 103 L CB -0.971 40.591 42.059 -0.829 0.000 0.908 103 L HN 0.285 nan 8.230 nan 0.000 0.437 104 N N -1.308 117.232 118.700 -0.267 0.000 2.142 104 N HA -0.273 4.411 4.740 -0.093 0.000 0.186 104 N C 1.872 177.054 175.510 -0.547 0.000 1.023 104 N CA 1.545 54.387 53.050 -0.348 0.000 0.852 104 N CB -0.408 37.993 38.487 -0.143 0.000 0.998 104 N HN 0.581 nan 8.380 nan 0.000 0.424 105 Y N 1.030 121.139 120.300 -0.318 0.000 2.165 105 Y HA -0.097 4.396 4.550 -0.095 0.000 0.286 105 Y C 1.934 177.719 175.900 -0.192 0.000 1.155 105 Y CA 1.447 59.430 58.100 -0.195 0.000 1.164 105 Y CB -0.320 38.092 38.460 -0.079 0.000 0.978 105 Y HN 0.045 nan 8.280 nan 0.000 0.513 106 L N -0.191 120.914 121.223 -0.197 0.000 2.131 106 L HA -0.202 4.082 4.340 -0.093 0.000 0.210 106 L C 2.575 179.276 176.870 -0.282 0.000 1.092 106 L CA 1.402 56.102 54.840 -0.232 0.000 0.759 106 L CB -0.483 41.516 42.059 -0.100 0.000 0.903 106 L HN 0.173 nan 8.230 nan 0.000 0.435 107 R N -0.510 119.798 120.500 -0.321 0.000 2.066 107 R HA -0.133 4.151 4.340 -0.093 0.000 0.232 107 R C 1.597 177.768 176.300 -0.214 0.000 1.131 107 R CA 1.646 57.590 56.100 -0.259 0.000 0.955 107 R CB -0.131 30.017 30.300 -0.253 0.000 0.851 107 R HN 0.596 nan 8.270 nan 0.000 0.432 108 H N -3.684 115.296 119.070 -0.149 0.000 3.230 108 H HA 0.372 4.870 4.556 -0.097 0.000 0.259 108 H C 0.830 176.042 175.328 -0.194 0.000 1.195 108 H CA -0.086 55.883 56.048 -0.132 0.000 1.112 108 H CB 0.385 30.107 29.762 -0.066 0.000 1.638 108 H HN 0.246 nan 8.280 nan 0.000 0.624 109 G N 0.792 109.462 108.800 -0.218 0.000 2.162 109 G HA2 -0.288 3.617 3.960 -0.093 0.000 0.260 109 G HA3 -0.288 3.617 3.960 -0.093 0.000 0.260 109 G C -0.078 174.826 174.900 0.006 0.000 0.976 109 G CA 0.372 45.231 45.100 -0.401 0.000 0.655 109 G HN 0.412 nan 8.290 nan 0.000 0.533 110 K N -0.312 120.284 120.400 0.327 0.000 2.164 110 K HA 0.618 4.883 4.320 -0.093 0.000 0.258 110 K C -0.330 176.522 176.600 0.420 0.000 0.951 110 K CA -1.166 55.304 56.287 0.304 0.000 0.844 110 K CB 2.332 34.874 32.500 0.070 0.000 1.099 110 K HN 0.229 nan 8.250 nan 0.000 0.435 111 L N 2.771 124.168 121.223 0.290 0.000 2.278 111 L HA 0.241 4.526 4.340 -0.093 0.000 0.287 111 L C -1.049 175.912 176.870 0.151 0.000 1.072 111 L CA -0.193 54.766 54.840 0.200 0.000 0.819 111 L CB 0.824 42.941 42.059 0.097 0.000 1.176 111 L HN 0.265 nan 8.230 nan 0.000 0.435 112 V N 7.437 127.447 119.914 0.160 0.000 2.443 112 V HA 0.484 4.548 4.120 -0.093 0.000 0.293 112 V C -0.146 176.008 176.094 0.100 0.000 1.021 112 V CA -0.389 61.983 62.300 0.120 0.000 0.848 112 V CB 1.555 33.462 31.823 0.141 0.000 0.998 112 V HN 0.614 nan 8.190 nan 0.000 0.424 113 I N 4.635 125.252 120.570 0.078 0.000 2.439 113 I HA 0.411 4.525 4.170 -0.093 0.000 0.285 113 I C -0.231 175.925 176.117 0.065 0.000 1.021 113 I CA -0.636 60.710 61.300 0.077 0.000 1.091 113 I CB 2.008 40.051 38.000 0.072 0.000 1.242 113 I HN 0.539 nan 8.210 nan 0.000 0.439 114 N N 5.590 124.330 118.700 0.066 0.000 2.381 114 N HA 0.070 4.754 4.740 -0.093 0.000 0.241 114 N C 0.928 176.469 175.510 0.051 0.000 1.279 114 N CA 0.099 53.181 53.050 0.053 0.000 0.896 114 N CB 1.011 39.528 38.487 0.049 0.000 1.118 114 N HN 0.497 nan 8.380 nan 0.000 0.438 115 K N 0.452 120.876 120.400 0.041 0.000 2.147 115 K HA -0.128 4.136 4.320 -0.093 0.000 0.205 115 K C 0.885 177.510 176.600 0.041 0.000 1.049 115 K CA 1.303 57.612 56.287 0.037 0.000 0.936 115 K CB 0.023 32.540 32.500 0.028 0.000 0.722 115 K HN 0.622 nan 8.250 nan 0.000 0.446 116 D N 0.682 121.108 120.400 0.043 0.000 2.234 116 D HA -0.116 4.468 4.640 -0.093 0.000 0.205 116 D C 0.662 177.003 176.300 0.067 0.000 0.962 116 D CA 0.285 54.313 54.000 0.045 0.000 0.855 116 D CB -0.122 40.699 40.800 0.035 0.000 0.951 116 D HN 0.024 nan 8.370 nan 0.000 0.500 117 L N 1.618 122.891 121.223 0.083 0.000 2.319 117 L HA 0.339 4.624 4.340 -0.093 0.000 0.280 117 L C -0.113 176.857 176.870 0.167 0.000 1.099 117 L CA -0.527 54.398 54.840 0.141 0.000 0.828 117 L CB 1.004 43.146 42.059 0.139 0.000 1.150 117 L HN -0.007 nan 8.230 nan 0.000 0.442 118 A N 4.276 127.235 122.820 0.232 0.000 2.444 118 A HA 0.173 4.438 4.320 -0.093 0.000 0.273 118 A C 1.072 178.690 177.584 0.057 0.000 1.136 118 A CA -0.158 51.950 52.037 0.119 0.000 0.799 118 A CB -0.203 18.845 19.000 0.079 0.000 1.081 118 A HN 0.942 nan 8.150 nan 0.000 0.509 119 E N 1.851 122.065 120.200 0.023 0.000 2.160 119 E HA -0.225 4.070 4.350 -0.093 0.000 0.195 119 E C 1.190 177.743 176.600 -0.078 0.000 0.991 119 E CA 1.812 58.209 56.400 -0.005 0.000 0.810 119 E CB 0.013 29.712 29.700 -0.001 0.000 0.742 119 E HN 0.863 nan 8.360 nan 0.000 0.466 120 E N -0.120 120.015 120.200 -0.108 0.000 2.204 120 E HA -0.108 4.187 4.350 -0.093 0.000 0.195 120 E C 2.013 178.440 176.600 -0.289 0.000 0.990 120 E CA 1.045 57.355 56.400 -0.150 0.000 0.821 120 E CB -0.291 29.339 29.700 -0.117 0.000 0.750 120 E HN 0.363 nan 8.360 nan 0.000 0.477 121 G N 0.030 108.513 108.800 -0.528 0.000 2.403 121 G HA2 -0.178 3.726 3.960 -0.093 0.000 0.216 121 G HA3 -0.178 3.726 3.960 -0.093 0.000 0.216 121 G C 1.650 176.137 174.900 -0.689 0.000 1.154 121 G CA 0.607 44.965 45.100 -1.236 0.000 0.784 121 G HN 0.192 nan 8.290 nan 0.000 0.538 122 V N 0.723 120.473 119.914 -0.275 0.000 2.453 122 V HA -0.055 4.010 4.120 -0.093 0.000 0.247 122 V C 2.602 178.672 176.094 -0.040 0.000 1.048 122 V CA 1.313 63.607 62.300 -0.010 0.000 1.049 122 V CB -0.241 31.623 31.823 0.068 0.000 0.672 122 V HN 0.346 nan 8.190 nan 0.000 0.457 123 L N 0.345 121.515 121.223 -0.087 0.000 2.046 123 L HA -0.129 4.155 4.340 -0.093 0.000 0.208 123 L C 2.471 179.302 176.870 -0.064 0.000 1.077 123 L CA 1.956 56.755 54.840 -0.068 0.000 0.747 123 L CB -0.770 41.246 42.059 -0.072 0.000 0.896 123 L HN 0.238 nan 8.230 nan 0.000 0.432 124 E N -0.028 120.109 120.200 -0.106 0.000 2.085 124 E HA -0.202 4.092 4.350 -0.093 0.000 0.194 124 E C 2.102 178.673 176.600 -0.049 0.000 0.994 124 E CA 1.267 57.612 56.400 -0.092 0.000 0.801 124 E CB -0.193 29.422 29.700 -0.142 0.000 0.743 124 E HN 0.589 nan 8.360 nan 0.000 0.453 125 E N 0.548 120.742 120.200 -0.011 0.000 2.072 125 E HA -0.055 4.240 4.350 -0.093 0.000 0.190 125 E C 2.031 178.742 176.600 0.185 0.000 0.982 125 E CA 0.963 57.414 56.400 0.084 0.000 0.803 125 E CB -0.417 29.455 29.700 0.288 0.000 0.755 125 E HN 0.212 nan 8.360 nan 0.000 0.453 126 A N 1.564 124.465 122.820 0.133 0.000 1.940 126 A HA -0.227 4.037 4.320 -0.093 0.000 0.219 126 A C 2.064 179.682 177.584 0.058 0.000 1.176 126 A CA 1.668 53.768 52.037 0.104 0.000 0.631 126 A CB -0.455 18.541 19.000 -0.007 0.000 0.814 126 A HN 0.232 nan 8.150 nan 0.000 0.446 127 E N -1.486 118.721 120.200 0.012 0.000 2.072 127 E HA -0.150 4.144 4.350 -0.093 0.000 0.191 127 E C 1.787 178.357 176.600 -0.049 0.000 0.985 127 E CA 1.215 57.605 56.400 -0.017 0.000 0.801 127 E CB -0.281 29.405 29.700 -0.024 0.000 0.750 127 E HN 0.700 nan 8.360 nan 0.000 0.452 128 F N 0.634 120.441 119.950 -0.238 0.000 2.134 128 F HA -0.225 4.248 4.527 -0.090 0.000 0.299 128 F C 1.586 177.099 175.800 -0.479 0.000 1.097 128 F CA 1.494 59.242 58.000 -0.421 0.000 1.264 128 F CB -0.269 38.330 39.000 -0.667 0.000 1.001 128 F HN 0.001 nan 8.300 nan 0.000 0.479 129 Y N 0.153 120.344 120.300 -0.181 0.000 2.529 129 Y HA 0.034 4.521 4.550 -0.104 0.000 0.290 129 Y C 0.966 176.832 175.900 -0.057 0.000 1.177 129 Y CA 0.408 58.395 58.100 -0.190 0.000 1.305 129 Y CB -0.691 37.812 38.460 0.072 0.000 1.047 129 Y HN 0.162 nan 8.280 nan 0.000 0.522 130 N N 1.111 119.823 118.700 0.019 0.000 2.714 130 N HA -0.226 4.459 4.740 -0.093 0.000 0.253 130 N C -1.215 174.332 175.510 0.062 0.000 1.024 130 N CA 0.319 53.383 53.050 0.022 0.000 0.726 130 N CB -1.419 37.073 38.487 0.009 0.000 0.908 130 N HN 0.415 nan 8.380 nan 0.000 0.542 131 I N 1.026 121.635 120.570 0.065 0.000 2.313 131 I HA 0.131 4.246 4.170 -0.093 0.000 0.286 131 I C 1.806 177.910 176.117 -0.021 0.000 1.091 131 I CA -0.215 61.110 61.300 0.042 0.000 1.216 131 I CB 0.628 38.656 38.000 0.048 0.000 1.434 131 I HN 0.347 nan 8.210 nan 0.000 0.487 132 T N -0.100 114.450 114.554 -0.007 0.000 2.821 132 T HA -0.170 4.125 4.350 -0.093 0.000 0.267 132 T C 1.957 176.631 174.700 -0.043 0.000 1.046 132 T CA 1.501 63.587 62.100 -0.023 0.000 1.139 132 T CB -0.267 68.594 68.868 -0.012 0.000 0.871 132 T HN 0.596 nan 8.240 nan 0.000 0.454 133 S N 2.003 117.685 115.700 -0.030 0.000 2.383 133 S HA -0.008 4.407 4.470 -0.093 0.000 0.227 133 S C 1.983 176.481 174.600 -0.170 0.000 1.026 133 S CA 0.908 59.089 58.200 -0.031 0.000 0.981 133 S CB -0.837 62.417 63.200 0.091 0.000 0.818 133 S HN 0.352 nan 8.310 nan 0.000 0.472 134 L N 1.699 122.697 121.223 -0.374 0.000 2.056 134 L HA 0.202 4.486 4.340 -0.093 0.000 0.207 134 L C 2.195 178.919 176.870 -0.244 0.000 1.078 134 L CA 1.316 55.828 54.840 -0.547 0.000 0.749 134 L CB -0.649 40.954 42.059 -0.759 0.000 0.901 134 L HN 0.320 nan 8.230 nan 0.000 0.433 135 I N -0.281 120.198 120.570 -0.152 0.000 2.194 135 I HA -0.370 3.744 4.170 -0.093 0.000 0.246 135 I C 2.580 178.652 176.117 -0.075 0.000 1.093 135 I CA 1.834 63.081 61.300 -0.088 0.000 1.355 135 I CB -0.430 37.536 38.000 -0.057 0.000 1.046 135 I HN 0.328 nan 8.210 nan 0.000 0.413 136 K N 1.312 121.670 120.400 -0.071 0.000 2.057 136 K HA -0.158 4.107 4.320 -0.093 0.000 0.206 136 K C 2.193 178.766 176.600 -0.045 0.000 1.050 136 K CA 1.258 57.517 56.287 -0.046 0.000 0.935 136 K CB -0.069 32.412 32.500 -0.031 0.000 0.715 136 K HN 0.239 nan 8.250 nan 0.000 0.439 137 L N 0.580 121.765 121.223 -0.063 0.000 2.012 137 L HA -0.213 4.071 4.340 -0.093 0.000 0.210 137 L C 2.393 179.239 176.870 -0.038 0.000 1.073 137 L CA 1.085 55.898 54.840 -0.044 0.000 0.748 137 L CB -0.465 41.560 42.059 -0.055 0.000 0.891 137 L HN 0.058 nan 8.230 nan 0.000 0.431 138 V N -0.281 119.598 119.914 -0.058 0.000 2.358 138 V HA -0.270 3.795 4.120 -0.093 0.000 0.246 138 V C 2.475 178.550 176.094 -0.032 0.000 1.047 138 V CA 1.680 63.955 62.300 -0.041 0.000 1.035 138 V CB -0.531 31.262 31.823 -0.050 0.000 0.658 138 V HN 0.403 nan 8.190 nan 0.000 0.452 139 K N -0.208 120.170 120.400 -0.035 0.000 2.063 139 K HA -0.210 4.054 4.320 -0.093 0.000 0.208 139 K C 1.933 178.522 176.600 -0.019 0.000 1.048 139 K CA 1.793 58.063 56.287 -0.028 0.000 0.928 139 K CB -0.312 32.172 32.500 -0.028 0.000 0.713 139 K HN 0.433 nan 8.250 nan 0.000 0.442 140 D N 0.640 121.030 120.400 -0.017 0.000 2.097 140 D HA -0.152 4.432 4.640 -0.093 0.000 0.195 140 D C 1.744 178.041 176.300 -0.006 0.000 0.989 140 D CA 1.133 55.128 54.000 -0.010 0.000 0.827 140 D CB -0.031 40.765 40.800 -0.006 0.000 0.966 140 D HN 0.110 nan 8.370 nan 0.000 0.456 141 K N 0.303 120.700 120.400 -0.005 0.000 2.103 141 K HA -0.102 4.162 4.320 -0.093 0.000 0.207 141 K C 2.147 178.747 176.600 -0.001 0.000 1.048 141 K CA 0.832 57.120 56.287 0.001 0.000 0.930 141 K CB -0.142 32.361 32.500 0.005 0.000 0.716 141 K HN 0.118 nan 8.250 nan 0.000 0.444 142 I N 0.438 121.004 120.570 -0.008 0.000 2.394 142 I HA -0.228 3.886 4.170 -0.093 0.000 0.251 142 I C 2.321 178.433 176.117 -0.007 0.000 1.136 142 I CA 0.984 62.279 61.300 -0.009 0.000 1.425 142 I CB -0.086 37.904 38.000 -0.017 0.000 1.079 142 I HN 0.142 nan 8.210 nan 0.000 0.425 143 R N 0.690 121.186 120.500 -0.008 0.000 2.092 143 R HA -0.123 4.161 4.340 -0.093 0.000 0.231 143 R C 1.718 178.016 176.300 -0.003 0.000 1.119 143 R CA 1.107 57.203 56.100 -0.006 0.000 0.970 143 R CB -0.175 30.121 30.300 -0.007 0.000 0.864 143 R HN 0.403 nan 8.270 nan 0.000 0.440 144 E N 0.130 120.329 120.200 -0.001 0.000 2.511 144 E HA -0.019 4.276 4.350 -0.093 0.000 0.196 144 E C 0.302 176.903 176.600 0.002 0.000 1.066 144 E CA 0.034 56.435 56.400 0.001 0.000 0.871 144 E CB 0.214 29.915 29.700 0.003 0.000 0.863 144 E HN 0.191 nan 8.360 nan 0.000 0.520 145 R N 0.000 120.501 120.500 0.001 0.000 2.786 145 R HA 0.000 4.284 4.340 -0.093 0.000 0.208 145 R CA 0.000 56.102 56.100 0.002 0.000 0.921 145 R CB 0.000 30.301 30.300 0.002 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535