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 2whn_1_B DATA FIRST_RESID 60 DATA SEQUENCE RGPGLKDLAI FSRQLATMLG AGLTLLQALA ILERQTENRK FREILKQVRT DATA SEQUENCE DVEGGMAFSE ALSKHKIFSR LYVNLVRAGE TSGGLDLILD RLASFLEKEL DATA SEQUENCE ELR 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 60 R HA 0.000 nan 4.340 nan 0.000 0.208 60 R C 0.000 176.276 176.300 -0.040 0.000 0.893 60 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 60 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 61 G N 2.823 111.587 108.800 -0.059 0.000 2.636 61 G HA2 0.611 4.571 3.960 -0.001 0.000 0.246 61 G HA3 0.611 4.571 3.960 -0.001 0.000 0.246 61 G C -1.767 173.046 174.900 -0.146 0.000 1.216 61 G CA -0.722 44.322 45.100 -0.093 0.000 0.854 61 G HN 0.608 nan 8.290 nan 0.000 0.572 62 P HA 0.287 nan 4.420 nan 0.000 0.271 62 P C 0.283 177.367 177.300 -0.360 0.000 1.218 62 P CA 0.007 62.879 63.100 -0.380 0.000 0.780 62 P CB 1.540 32.721 31.700 -0.865 0.000 0.901 63 G N 0.878 109.509 108.800 -0.282 0.000 3.209 63 G HA2 0.314 4.274 3.960 -0.001 0.000 0.236 63 G HA3 0.314 4.274 3.960 -0.001 0.000 0.236 63 G C 0.445 175.221 174.900 -0.208 0.000 1.329 63 G CA -0.681 44.288 45.100 -0.219 0.000 1.015 63 G HN 0.467 nan 8.290 nan 0.000 0.571 64 L N 0.116 121.257 121.223 -0.137 0.000 2.042 64 L HA 0.030 4.369 4.340 -0.001 0.000 0.210 64 L C 2.644 179.483 176.870 -0.052 0.000 1.076 64 L CA 2.527 57.310 54.840 -0.095 0.000 0.749 64 L CB -0.457 41.559 42.059 -0.072 0.000 0.893 64 L HN 0.662 nan 8.230 nan 0.000 0.432 65 K N -0.635 119.739 120.400 -0.043 0.000 2.032 65 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 65 K C 1.762 178.382 176.600 0.034 0.000 1.048 65 K CA 1.884 58.170 56.287 -0.003 0.000 0.927 65 K CB -0.242 32.255 32.500 -0.006 0.000 0.712 65 K HN 0.498 nan 8.250 nan 0.000 0.441 66 D N 0.849 121.248 120.400 -0.001 0.000 2.123 66 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 66 D C 1.985 178.406 176.300 0.202 0.000 0.992 66 D CA 0.989 55.035 54.000 0.077 0.000 0.833 66 D CB -0.099 40.661 40.800 -0.068 0.000 0.954 66 D HN 0.186 nan 8.370 nan 0.000 0.455 67 L N 1.207 122.447 121.223 0.028 0.000 2.056 67 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 67 L C 2.293 179.357 176.870 0.324 0.000 1.078 67 L CA 1.538 56.470 54.840 0.153 0.000 0.749 67 L CB -0.685 41.329 42.059 -0.076 0.000 0.901 67 L HN -0.064 nan 8.230 nan 0.000 0.433 68 A N 0.032 122.968 122.820 0.194 0.000 1.883 68 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 68 A C 2.273 179.976 177.584 0.198 0.000 1.186 68 A CA 2.382 54.527 52.037 0.181 0.000 0.624 68 A CB -0.978 18.078 19.000 0.093 0.000 0.822 68 A HN 0.520 nan 8.150 nan 0.000 0.444 69 I N -1.894 118.794 120.570 0.198 0.000 2.179 69 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 69 I C 2.389 178.640 176.117 0.223 0.000 1.088 69 I CA 1.705 63.112 61.300 0.178 0.000 1.357 69 I CB -0.420 37.677 38.000 0.162 0.000 1.051 69 I HN 0.479 nan 8.210 nan 0.000 0.409 70 F N 1.767 121.839 119.950 0.203 0.000 2.095 70 F HA -0.263 4.264 4.527 -0.001 0.000 0.298 70 F C 2.594 178.523 175.800 0.215 0.000 1.104 70 F CA 2.006 60.127 58.000 0.202 0.000 1.232 70 F CB -0.329 38.857 39.000 0.311 0.000 0.987 70 F HN -0.067 nan 8.300 nan 0.000 0.475 71 S N 0.279 116.126 115.700 0.245 0.000 2.368 71 S HA -0.169 4.300 4.470 -0.001 0.000 0.224 71 S C 1.923 176.528 174.600 0.009 0.000 1.029 71 S CA 1.159 59.447 58.200 0.146 0.000 0.988 71 S CB -0.402 63.028 63.200 0.384 0.000 0.838 71 S HN 0.313 nan 8.310 nan 0.000 0.462 72 R N 1.842 122.371 120.500 0.049 0.000 2.070 72 R HA -0.036 4.304 4.340 -0.001 0.000 0.233 72 R C 2.224 178.504 176.300 -0.033 0.000 1.137 72 R CA 1.748 57.859 56.100 0.019 0.000 0.945 72 R CB -0.931 29.395 30.300 0.043 0.000 0.845 72 R HN 0.465 nan 8.270 nan 0.000 0.430 73 Q N -0.293 119.474 119.800 -0.055 0.000 2.061 73 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 73 Q C 2.029 177.943 176.000 -0.143 0.000 0.984 73 Q CA 1.806 57.559 55.803 -0.084 0.000 0.846 73 Q CB -0.384 28.311 28.738 -0.071 0.000 0.902 73 Q HN 0.261 nan 8.270 nan 0.000 0.421 74 L N 0.720 121.782 121.223 -0.268 0.000 2.017 74 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 74 L C 2.194 178.984 176.870 -0.134 0.000 1.073 74 L CA 2.163 56.843 54.840 -0.267 0.000 0.745 74 L CB -0.970 40.816 42.059 -0.454 0.000 0.894 74 L HN 0.160 nan 8.230 nan 0.000 0.432 75 A N -1.498 121.266 122.820 -0.094 0.000 1.892 75 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 75 A C 2.303 179.862 177.584 -0.042 0.000 1.188 75 A CA 2.665 54.674 52.037 -0.046 0.000 0.631 75 A CB -1.371 17.617 19.000 -0.020 0.000 0.822 75 A HN 0.534 nan 8.150 nan 0.000 0.447 76 T N -0.109 114.418 114.554 -0.044 0.000 2.746 76 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 76 T C 1.960 176.637 174.700 -0.039 0.000 1.039 76 T CA 1.799 63.879 62.100 -0.033 0.000 1.142 76 T CB -0.303 68.548 68.868 -0.028 0.000 0.866 76 T HN 0.458 nan 8.240 nan 0.000 0.444 77 M N 0.378 119.945 119.600 -0.055 0.000 2.132 77 M HA 0.012 4.492 4.480 -0.001 0.000 0.263 77 M C 2.222 178.491 176.300 -0.051 0.000 1.065 77 M CA 1.484 56.751 55.300 -0.055 0.000 1.122 77 M CB -0.557 32.000 32.600 -0.070 0.000 1.365 77 M HN 0.190 nan 8.290 nan 0.000 0.411 78 L N -0.516 120.673 121.223 -0.057 0.000 2.017 78 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 78 L C 2.707 179.557 176.870 -0.034 0.000 1.073 78 L CA 1.432 56.244 54.840 -0.048 0.000 0.745 78 L CB -1.375 40.657 42.059 -0.045 0.000 0.894 78 L HN 0.413 nan 8.230 nan 0.000 0.432 79 G N -0.450 108.332 108.800 -0.029 0.000 2.450 79 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.220 79 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.220 79 G C 1.677 176.565 174.900 -0.020 0.000 1.130 79 G CA 0.796 45.883 45.100 -0.021 0.000 0.760 79 G HN 0.482 nan 8.290 nan 0.000 0.557 80 A N -0.602 122.204 122.820 -0.023 0.000 2.119 80 A HA 0.445 4.764 4.320 -0.001 0.000 0.216 80 A C 2.006 179.577 177.584 -0.021 0.000 1.152 80 A CA 1.611 53.636 52.037 -0.021 0.000 0.708 80 A CB -0.265 18.722 19.000 -0.021 0.000 0.805 80 A HN 1.598 nan 8.150 nan 0.000 0.460 81 G N -2.373 106.412 108.800 -0.025 0.000 2.183 81 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.168 81 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.168 81 G C -0.249 174.633 174.900 -0.030 0.000 1.008 81 G CA -0.121 44.964 45.100 -0.025 0.000 0.677 81 G HN 0.261 nan 8.290 nan 0.000 0.498 82 L N 2.532 123.733 121.223 -0.036 0.000 2.397 82 L HA 0.560 4.900 4.340 -0.001 0.000 0.271 82 L C 1.607 178.446 176.870 -0.052 0.000 1.148 82 L CA 0.503 55.317 54.840 -0.042 0.000 0.825 82 L CB 0.758 42.789 42.059 -0.046 0.000 1.117 82 L HN 0.416 nan 8.230 nan 0.000 0.456 83 T N -0.427 114.094 114.554 -0.054 0.000 2.813 83 T HA 0.170 4.519 4.350 -0.001 0.000 0.297 83 T C 1.221 175.863 174.700 -0.096 0.000 1.036 83 T CA -0.540 61.520 62.100 -0.066 0.000 1.044 83 T CB 0.489 69.322 68.868 -0.058 0.000 0.993 83 T HN 0.477 nan 8.240 nan 0.000 0.535 84 L N 1.257 122.403 121.223 -0.128 0.000 1.990 84 L HA -0.031 4.309 4.340 -0.001 0.000 0.213 84 L C 2.404 179.155 176.870 -0.197 0.000 1.072 84 L CA 1.710 56.424 54.840 -0.211 0.000 0.755 84 L CB -1.119 40.761 42.059 -0.298 0.000 0.889 84 L HN 0.828 nan 8.230 nan 0.000 0.432 85 L N -1.294 119.841 121.223 -0.147 0.000 2.109 85 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 85 L C 2.659 179.482 176.870 -0.079 0.000 1.086 85 L CA 1.115 55.888 54.840 -0.111 0.000 0.760 85 L CB -0.444 41.567 42.059 -0.079 0.000 0.910 85 L HN 0.419 nan 8.230 nan 0.000 0.437 86 Q N -0.309 119.449 119.800 -0.070 0.000 2.077 86 Q HA -0.276 4.063 4.340 -0.001 0.000 0.206 86 Q C 2.366 178.332 176.000 -0.057 0.000 0.989 86 Q CA 2.021 57.791 55.803 -0.054 0.000 0.853 86 Q CB -0.316 28.392 28.738 -0.049 0.000 0.907 86 Q HN 0.591 nan 8.270 nan 0.000 0.418 87 A N 0.601 123.376 122.820 -0.076 0.000 1.897 87 A HA -0.109 4.210 4.320 -0.001 0.000 0.215 87 A C 2.068 179.616 177.584 -0.061 0.000 1.181 87 A CA 0.911 52.902 52.037 -0.077 0.000 0.620 87 A CB -0.568 18.369 19.000 -0.105 0.000 0.821 87 A HN 0.274 nan 8.150 nan 0.000 0.443 88 L N -0.748 120.434 121.223 -0.068 0.000 2.083 88 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 88 L C 3.068 179.935 176.870 -0.004 0.000 1.083 88 L CA 0.992 55.823 54.840 -0.015 0.000 0.752 88 L CB -0.561 41.470 42.059 -0.046 0.000 0.899 88 L HN 0.448 nan 8.230 nan 0.000 0.433 89 A N 0.278 123.084 122.820 -0.024 0.000 1.933 89 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 89 A C 2.198 179.775 177.584 -0.012 0.000 1.175 89 A CA 1.427 53.454 52.037 -0.017 0.000 0.628 89 A CB -0.547 18.441 19.000 -0.021 0.000 0.814 89 A HN 0.346 nan 8.150 nan 0.000 0.444 90 I N -0.646 119.915 120.570 -0.016 0.000 2.202 90 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 90 I C 2.262 178.377 176.117 -0.003 0.000 1.091 90 I CA 1.069 62.361 61.300 -0.012 0.000 1.368 90 I CB -0.214 37.774 38.000 -0.020 0.000 1.058 90 I HN 0.259 nan 8.210 nan 0.000 0.410 91 L N 0.585 121.813 121.223 0.009 0.000 2.217 91 L HA -0.159 4.180 4.340 -0.001 0.000 0.211 91 L C 2.552 179.426 176.870 0.007 0.000 1.107 91 L CA 1.004 55.865 54.840 0.036 0.000 0.783 91 L CB -0.555 41.570 42.059 0.110 0.000 0.919 91 L HN 0.373 nan 8.230 nan 0.000 0.442 92 E N 0.388 120.584 120.200 -0.007 0.000 2.338 92 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 92 E C 2.036 178.618 176.600 -0.029 0.000 1.007 92 E CA 0.854 57.230 56.400 -0.041 0.000 0.849 92 E CB 0.085 29.768 29.700 -0.028 0.000 0.774 92 E HN 0.467 nan 8.360 nan 0.000 0.506 93 R N -0.147 120.344 120.500 -0.014 0.000 2.146 93 R HA 0.140 4.480 4.340 -0.001 0.000 0.206 93 R C 2.322 178.621 176.300 -0.001 0.000 1.049 93 R CA 0.775 56.871 56.100 -0.007 0.000 1.029 93 R CB 0.199 30.497 30.300 -0.004 0.000 0.949 93 R HN 0.171 nan 8.270 nan 0.000 0.471 94 Q N -0.013 119.788 119.800 0.002 0.000 2.354 94 Q HA 0.083 4.423 4.340 -0.001 0.000 0.203 94 Q C -0.018 175.994 176.000 0.021 0.000 0.933 94 Q CA 0.473 56.282 55.803 0.011 0.000 0.901 94 Q CB 0.580 29.325 28.738 0.011 0.000 1.007 94 Q HN 0.135 nan 8.270 nan 0.000 0.495 95 T N 1.626 116.187 114.554 0.012 0.000 2.908 95 T HA -0.087 4.262 4.350 -0.001 0.000 0.301 95 T C 1.034 175.763 174.700 0.047 0.000 1.019 95 T CA 0.304 62.419 62.100 0.024 0.000 1.152 95 T CB 0.968 69.789 68.868 -0.077 0.000 0.966 95 T HN 0.291 nan 8.240 nan 0.000 0.540 96 E N 3.032 123.281 120.200 0.082 0.000 2.047 96 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 96 E C 0.852 177.497 176.600 0.075 0.000 0.987 96 E CA 0.483 56.925 56.400 0.070 0.000 0.799 96 E CB 0.105 29.848 29.700 0.071 0.000 0.752 96 E HN 0.614 nan 8.360 nan 0.000 0.449 97 N N 0.530 119.301 118.700 0.119 0.000 2.475 97 N HA -0.052 4.687 4.740 -0.001 0.000 0.267 97 N C 0.724 176.297 175.510 0.104 0.000 1.169 97 N CA 0.004 53.120 53.050 0.109 0.000 0.947 97 N CB 0.773 39.338 38.487 0.131 0.000 1.061 97 N HN 0.031 nan 8.380 nan 0.000 0.466 98 R N 3.271 123.808 120.500 0.061 0.000 2.075 98 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 98 R C 0.893 177.224 176.300 0.053 0.000 1.126 98 R CA 1.411 57.538 56.100 0.045 0.000 0.963 98 R CB 0.075 30.392 30.300 0.028 0.000 0.858 98 R HN 0.615 nan 8.270 nan 0.000 0.435 99 K N -0.496 119.937 120.400 0.055 0.000 2.148 99 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 99 K C 1.901 178.568 176.600 0.111 0.000 1.050 99 K CA 0.893 57.212 56.287 0.052 0.000 0.942 99 K CB -0.189 32.321 32.500 0.016 0.000 0.724 99 K HN 0.096 nan 8.250 nan 0.000 0.446 100 F N 2.456 122.356 119.950 -0.083 0.000 2.206 100 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 100 F C 1.965 177.706 175.800 -0.099 0.000 1.090 100 F CA 0.967 58.892 58.000 -0.126 0.000 1.323 100 F CB -0.182 38.741 39.000 -0.128 0.000 1.028 100 F HN -0.106 nan 8.300 nan 0.000 0.492 101 R N 0.233 120.747 120.500 0.023 0.000 2.091 101 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 101 R C 2.301 178.580 176.300 -0.036 0.000 1.136 101 R CA 1.835 57.902 56.100 -0.054 0.000 0.959 101 R CB -0.970 29.322 30.300 -0.013 0.000 0.856 101 R HN 0.440 nan 8.270 nan 0.000 0.437 102 E N 1.359 121.563 120.200 0.007 0.000 2.051 102 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 102 E C 1.859 178.458 176.600 -0.003 0.000 0.991 102 E CA 1.408 57.815 56.400 0.013 0.000 0.799 102 E CB -0.448 29.271 29.700 0.032 0.000 0.748 102 E HN 0.090 nan 8.360 nan 0.000 0.449 103 I N 0.836 121.397 120.570 -0.014 0.000 2.163 103 I HA -0.191 3.979 4.170 -0.001 0.000 0.243 103 I C 2.707 178.700 176.117 -0.206 0.000 1.085 103 I CA 1.108 62.317 61.300 -0.152 0.000 1.347 103 I CB -1.122 36.822 38.000 -0.094 0.000 1.044 103 I HN 0.277 nan 8.210 nan 0.000 0.408 104 L N 0.027 121.143 121.223 -0.178 0.000 2.141 104 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 104 L C 2.529 179.363 176.870 -0.061 0.000 1.094 104 L CA 1.031 55.770 54.840 -0.169 0.000 0.763 104 L CB -0.541 41.352 42.059 -0.277 0.000 0.908 104 L HN 0.244 nan 8.230 nan 0.000 0.437 105 K N 0.150 120.523 120.400 -0.045 0.000 2.057 105 K HA -0.272 4.048 4.320 -0.001 0.000 0.207 105 K C 2.216 178.829 176.600 0.021 0.000 1.049 105 K CA 1.511 57.794 56.287 -0.007 0.000 0.931 105 K CB 0.065 32.565 32.500 -0.001 0.000 0.714 105 K HN 0.067 nan 8.250 nan 0.000 0.440 106 Q N 0.487 120.308 119.800 0.034 0.000 2.079 106 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 106 Q C 1.827 177.895 176.000 0.115 0.000 0.974 106 Q CA 1.717 57.575 55.803 0.091 0.000 0.840 106 Q CB -0.182 28.658 28.738 0.171 0.000 0.898 106 Q HN 0.183 nan 8.270 nan 0.000 0.430 107 V N 0.961 120.930 119.914 0.091 0.000 2.295 107 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 107 V C 2.549 178.712 176.094 0.115 0.000 1.049 107 V CA 2.276 64.656 62.300 0.133 0.000 1.024 107 V CB -0.738 31.152 31.823 0.112 0.000 0.648 107 V HN 0.445 nan 8.190 nan 0.000 0.447 108 R N -0.190 120.350 120.500 0.067 0.000 2.083 108 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 108 R C 2.327 178.646 176.300 0.033 0.000 1.137 108 R CA 2.245 58.365 56.100 0.033 0.000 0.951 108 R CB -0.586 29.721 30.300 0.011 0.000 0.851 108 R HN 0.536 nan 8.270 nan 0.000 0.434 109 T N 1.260 115.838 114.554 0.040 0.000 2.708 109 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 109 T C 1.171 175.898 174.700 0.046 0.000 1.037 109 T CA 1.623 63.745 62.100 0.037 0.000 1.146 109 T CB -0.364 68.527 68.868 0.038 0.000 0.865 109 T HN 0.341 nan 8.240 nan 0.000 0.435 110 D N 0.768 121.209 120.400 0.067 0.000 2.092 110 D HA -0.071 4.569 4.640 -0.001 0.000 0.193 110 D C 2.295 178.634 176.300 0.065 0.000 0.994 110 D CA 0.761 54.804 54.000 0.072 0.000 0.828 110 D CB -0.662 40.197 40.800 0.098 0.000 0.963 110 D HN 0.186 nan 8.370 nan 0.000 0.450 111 V N 1.069 121.028 119.914 0.076 0.000 2.343 111 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 111 V C 2.433 178.541 176.094 0.024 0.000 1.051 111 V CA 1.823 64.159 62.300 0.059 0.000 1.036 111 V CB -0.495 31.354 31.823 0.043 0.000 0.654 111 V HN 0.269 nan 8.190 nan 0.000 0.451 112 E N 0.419 120.627 120.200 0.015 0.000 2.204 112 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 112 E C 2.116 178.723 176.600 0.011 0.000 0.990 112 E CA 1.280 57.682 56.400 0.004 0.000 0.821 112 E CB -0.300 29.401 29.700 0.002 0.000 0.750 112 E HN 0.608 nan 8.360 nan 0.000 0.477 113 G N -0.489 108.323 108.800 0.020 0.000 2.712 113 G HA2 0.090 4.049 3.960 -0.001 0.000 0.212 113 G HA3 0.090 4.049 3.960 -0.001 0.000 0.212 113 G C 1.059 175.971 174.900 0.021 0.000 1.142 113 G CA 0.377 45.489 45.100 0.020 0.000 0.789 113 G HN 0.505 nan 8.290 nan 0.000 0.535 114 G N -0.757 108.058 108.800 0.025 0.000 2.168 114 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.197 114 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.197 114 G C 0.398 175.318 174.900 0.033 0.000 0.997 114 G CA -0.016 45.099 45.100 0.025 0.000 0.658 114 G HN 0.329 nan 8.290 nan 0.000 0.513 115 M N 1.144 120.770 119.600 0.043 0.000 2.240 115 M HA 0.510 4.989 4.480 -0.001 0.000 0.333 115 M C 1.204 177.547 176.300 0.072 0.000 1.110 115 M CA 0.422 55.753 55.300 0.052 0.000 1.173 115 M CB 0.792 33.426 32.600 0.057 0.000 1.458 115 M HN 0.493 nan 8.290 nan 0.000 0.458 116 A N 1.605 124.468 122.820 0.072 0.000 2.445 116 A HA 0.063 4.383 4.320 -0.001 0.000 0.242 116 A C 0.555 178.236 177.584 0.162 0.000 1.075 116 A CA -0.342 51.754 52.037 0.099 0.000 0.777 116 A CB -0.050 18.991 19.000 0.068 0.000 1.013 116 A HN 0.880 nan 8.150 nan 0.000 0.493 117 F N 2.594 122.548 119.950 0.006 0.000 2.126 117 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 117 F C 2.587 178.383 175.800 -0.007 0.000 1.096 117 F CA 2.338 60.339 58.000 0.001 0.000 1.255 117 F CB -0.749 38.254 39.000 0.005 0.000 0.997 117 F HN 0.604 nan 8.300 nan 0.000 0.479 118 S N -0.538 115.117 115.700 -0.076 0.000 2.368 118 S HA -0.257 4.213 4.470 -0.001 0.000 0.224 118 S C 2.073 176.613 174.600 -0.101 0.000 1.029 118 S CA 1.199 59.292 58.200 -0.179 0.000 0.988 118 S CB -0.998 62.157 63.200 -0.074 0.000 0.838 118 S HN 0.655 nan 8.310 nan 0.000 0.462 119 E N 1.856 122.042 120.200 -0.022 0.000 2.077 119 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 119 E C 2.156 178.760 176.600 0.007 0.000 0.989 119 E CA 1.065 57.464 56.400 -0.001 0.000 0.800 119 E CB -0.536 29.177 29.700 0.021 0.000 0.746 119 E HN 0.658 nan 8.360 nan 0.000 0.452 120 A N 1.150 123.992 122.820 0.036 0.000 1.877 120 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 120 A C 2.231 179.865 177.584 0.083 0.000 1.186 120 A CA 1.322 53.411 52.037 0.087 0.000 0.620 120 A CB -0.741 18.359 19.000 0.167 0.000 0.822 120 A HN 0.326 nan 8.150 nan 0.000 0.443 121 L N 0.548 121.703 121.223 -0.114 0.000 2.042 121 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 121 L C 2.841 179.751 176.870 0.066 0.000 1.076 121 L CA 1.664 56.353 54.840 -0.252 0.000 0.749 121 L CB -0.634 40.986 42.059 -0.732 0.000 0.893 121 L HN 0.614 nan 8.230 nan 0.000 0.432 122 S N -0.758 114.945 115.700 0.005 0.000 2.547 122 S HA -0.138 4.332 4.470 -0.001 0.000 0.235 122 S C 1.681 176.283 174.600 0.004 0.000 0.980 122 S CA 0.656 58.875 58.200 0.031 0.000 0.941 122 S CB -0.277 62.925 63.200 0.003 0.000 0.763 122 S HN 0.383 nan 8.310 nan 0.000 0.532 123 K N 0.519 120.887 120.400 -0.054 0.000 2.459 123 K HA 0.116 4.435 4.320 -0.001 0.000 0.193 123 K C -0.054 176.260 176.600 -0.478 0.000 1.030 123 K CA 0.423 56.538 56.287 -0.288 0.000 1.026 123 K CB 0.103 32.356 32.500 -0.412 0.000 0.809 123 K HN 0.606 nan 8.250 nan 0.000 0.504 124 H N -0.694 118.444 119.070 0.112 0.000 2.589 124 H HA 0.162 4.717 4.556 -0.001 0.000 0.351 124 H C 0.127 175.471 175.328 0.027 0.000 1.074 124 H CA -0.675 55.425 56.048 0.088 0.000 1.203 124 H CB 2.055 31.913 29.762 0.160 0.000 1.558 124 H HN -0.236 nan 8.280 nan 0.000 0.522 125 K N 1.791 122.214 120.400 0.039 0.000 2.147 125 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 125 K C 1.792 178.319 176.600 -0.120 0.000 1.049 125 K CA 0.468 56.735 56.287 -0.032 0.000 0.936 125 K CB -0.197 32.272 32.500 -0.052 0.000 0.722 125 K HN 0.533 nan 8.250 nan 0.000 0.446 126 I N -0.014 120.392 120.570 -0.274 0.000 2.567 126 I HA -0.146 4.024 4.170 -0.001 0.000 0.257 126 I C -0.388 175.355 176.117 -0.624 0.000 1.184 126 I CA 0.665 61.647 61.300 -0.529 0.000 1.451 126 I CB 0.196 37.691 38.000 -0.841 0.000 1.089 126 I HN -0.081 nan 8.210 nan 0.000 0.441 127 F N 1.307 121.147 119.950 -0.183 0.000 2.371 127 F HA 0.255 4.781 4.527 -0.001 0.000 0.363 127 F C 1.103 176.857 175.800 -0.077 0.000 1.122 127 F CA -0.920 56.926 58.000 -0.257 0.000 1.129 127 F CB 0.615 39.439 39.000 -0.294 0.000 1.173 127 F HN -0.036 nan 8.300 nan 0.000 0.489 128 S N 3.127 118.917 115.700 0.150 0.000 2.634 128 S HA 0.310 4.780 4.470 -0.001 0.000 0.261 128 S C 1.392 176.092 174.600 0.167 0.000 1.271 128 S CA -0.769 57.514 58.200 0.140 0.000 0.985 128 S CB 1.052 64.341 63.200 0.147 0.000 0.968 128 S HN 0.743 nan 8.310 nan 0.000 0.568 129 R N -0.683 119.884 120.500 0.112 0.000 2.091 129 R HA -0.100 4.240 4.340 -0.001 0.000 0.238 129 R C 2.170 178.531 176.300 0.101 0.000 1.136 129 R CA 1.404 57.558 56.100 0.090 0.000 0.959 129 R CB -0.805 29.530 30.300 0.058 0.000 0.856 129 R HN 0.628 nan 8.270 nan 0.000 0.437 130 L N -0.048 121.244 121.223 0.116 0.000 2.017 130 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 130 L C 1.938 178.883 176.870 0.125 0.000 1.073 130 L CA 1.730 56.627 54.840 0.095 0.000 0.745 130 L CB -0.869 41.246 42.059 0.092 0.000 0.894 130 L HN 0.124 nan 8.230 nan 0.000 0.432 131 Y N -0.887 119.462 120.300 0.081 0.000 2.097 131 Y HA -0.284 4.266 4.550 -0.001 0.000 0.282 131 Y C 2.440 178.349 175.900 0.015 0.000 1.152 131 Y CA 2.399 60.555 58.100 0.093 0.000 1.136 131 Y CB -0.145 38.431 38.460 0.194 0.000 0.975 131 Y HN 0.043 nan 8.280 nan 0.000 0.498 132 V N 0.928 120.987 119.914 0.242 0.000 2.343 132 V HA -0.335 3.784 4.120 -0.001 0.000 0.247 132 V C 2.316 178.424 176.094 0.023 0.000 1.051 132 V CA 2.083 64.433 62.300 0.083 0.000 1.036 132 V CB -0.883 30.975 31.823 0.059 0.000 0.654 132 V HN 0.569 nan 8.190 nan 0.000 0.451 133 N N 0.517 119.238 118.700 0.034 0.000 2.104 133 N HA -0.167 4.573 4.740 -0.001 0.000 0.190 133 N C 1.848 177.349 175.510 -0.014 0.000 1.024 133 N CA 1.736 54.791 53.050 0.008 0.000 0.853 133 N CB -0.112 38.381 38.487 0.011 0.000 1.008 133 N HN 0.456 nan 8.380 nan 0.000 0.424 134 L N 0.429 121.634 121.223 -0.031 0.000 2.109 134 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 134 L C 2.523 179.355 176.870 -0.062 0.000 1.086 134 L CA 0.499 55.302 54.840 -0.061 0.000 0.760 134 L CB -0.297 41.701 42.059 -0.103 0.000 0.910 134 L HN -0.003 nan 8.230 nan 0.000 0.437 135 V N -0.024 119.843 119.914 -0.078 0.000 2.307 135 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 135 V C 2.677 178.762 176.094 -0.015 0.000 1.045 135 V CA 1.714 63.976 62.300 -0.063 0.000 1.024 135 V CB -0.543 31.177 31.823 -0.171 0.000 0.651 135 V HN 0.415 nan 8.190 nan 0.000 0.449 136 R N 1.212 121.698 120.500 -0.023 0.000 2.103 136 R HA -0.192 4.148 4.340 -0.001 0.000 0.242 136 R C 2.092 178.397 176.300 0.009 0.000 1.142 136 R CA 2.177 58.276 56.100 -0.001 0.000 0.960 136 R CB -1.000 29.297 30.300 -0.004 0.000 0.858 136 R HN 0.467 nan 8.270 nan 0.000 0.439 137 A N -0.662 122.158 122.820 -0.001 0.000 1.898 137 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 137 A C 2.425 180.014 177.584 0.008 0.000 1.181 137 A CA 1.575 53.611 52.037 -0.000 0.000 0.620 137 A CB -1.361 17.633 19.000 -0.011 0.000 0.819 137 A HN 0.531 nan 8.150 nan 0.000 0.442 138 G N -0.242 108.566 108.800 0.013 0.000 2.440 138 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 138 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 138 G C 1.343 176.269 174.900 0.044 0.000 1.154 138 G CA 0.992 46.108 45.100 0.027 0.000 0.767 138 G HN 0.672 nan 8.290 nan 0.000 0.552 139 E N -0.307 119.931 120.200 0.063 0.000 2.267 139 E HA -0.084 4.266 4.350 -0.001 0.000 0.197 139 E C 2.437 179.062 176.600 0.041 0.000 0.998 139 E CA 1.356 57.798 56.400 0.071 0.000 0.830 139 E CB -0.041 29.712 29.700 0.088 0.000 0.751 139 E HN 0.393 nan 8.360 nan 0.000 0.491 140 T N -0.582 113.989 114.554 0.028 0.000 3.021 140 T HA -0.050 4.300 4.350 -0.001 0.000 0.245 140 T C 2.118 176.825 174.700 0.013 0.000 1.028 140 T CA 0.950 63.062 62.100 0.019 0.000 1.139 140 T CB 0.152 69.028 68.868 0.014 0.000 0.884 140 T HN 0.208 nan 8.240 nan 0.000 0.457 141 S N 0.149 115.855 115.700 0.011 0.000 2.427 141 S HA 0.423 4.892 4.470 -0.001 0.000 0.224 141 S C 1.879 176.482 174.600 0.006 0.000 1.047 141 S CA 1.010 59.214 58.200 0.006 0.000 0.953 141 S CB 0.131 63.332 63.200 0.002 0.000 0.824 141 S HN 0.629 nan 8.310 nan 0.000 0.502 142 G N 0.221 109.026 108.800 0.010 0.000 2.421 142 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.188 142 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.188 142 G C 0.603 175.507 174.900 0.007 0.000 1.001 142 G CA -0.169 44.937 45.100 0.008 0.000 0.693 142 G HN 1.081 nan 8.290 nan 0.000 0.479 143 G N 0.859 109.662 108.800 0.006 0.000 3.581 143 G HA2 0.475 4.434 3.960 -0.001 0.000 0.255 143 G HA3 0.475 4.434 3.960 -0.001 0.000 0.255 143 G C 1.277 176.181 174.900 0.006 0.000 1.121 143 G CA 0.124 45.225 45.100 0.002 0.000 1.739 143 G HN 0.436 nan 8.290 nan 0.000 0.646 144 L N 0.315 121.548 121.223 0.016 0.000 2.127 144 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 144 L C 2.775 179.654 176.870 0.015 0.000 1.089 144 L CA 1.466 56.325 54.840 0.033 0.000 0.757 144 L CB -0.018 42.076 42.059 0.058 0.000 0.899 144 L HN 0.467 nan 8.230 nan 0.000 0.434 145 D N -0.172 120.228 120.400 0.001 0.000 2.097 145 D HA -0.240 4.399 4.640 -0.001 0.000 0.197 145 D C 2.165 178.460 176.300 -0.008 0.000 0.984 145 D CA 0.959 54.955 54.000 -0.008 0.000 0.826 145 D CB -0.645 40.148 40.800 -0.013 0.000 0.973 145 D HN 0.190 nan 8.370 nan 0.000 0.460 146 L N 0.533 121.751 121.223 -0.008 0.000 2.046 146 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 146 L C 2.273 179.134 176.870 -0.015 0.000 1.077 146 L CA 1.190 56.025 54.840 -0.010 0.000 0.747 146 L CB -0.669 41.384 42.059 -0.010 0.000 0.896 146 L HN -0.021 nan 8.230 nan 0.000 0.432 147 I N 0.123 120.681 120.570 -0.019 0.000 2.142 147 I HA -0.323 3.847 4.170 -0.001 0.000 0.240 147 I C 2.756 178.842 176.117 -0.052 0.000 1.078 147 I CA 1.297 62.574 61.300 -0.038 0.000 1.343 147 I CB -1.034 36.943 38.000 -0.039 0.000 1.046 147 I HN 0.286 nan 8.210 nan 0.000 0.405 148 L N 0.446 121.648 121.223 -0.035 0.000 2.131 148 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 148 L C 2.207 179.071 176.870 -0.011 0.000 1.092 148 L CA 1.567 56.387 54.840 -0.033 0.000 0.759 148 L CB -0.458 41.602 42.059 0.001 0.000 0.903 148 L HN 0.296 nan 8.230 nan 0.000 0.435 149 D N -0.673 119.724 120.400 -0.006 0.000 2.117 149 D HA -0.201 4.439 4.640 -0.001 0.000 0.197 149 D C 2.296 178.609 176.300 0.021 0.000 0.987 149 D CA 1.014 55.018 54.000 0.008 0.000 0.829 149 D CB 0.223 41.025 40.800 0.004 0.000 0.961 149 D HN 0.012 nan 8.370 nan 0.000 0.460 150 R N 0.213 120.717 120.500 0.008 0.000 2.073 150 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 150 R C 2.617 178.950 176.300 0.055 0.000 1.134 150 R CA 0.683 56.794 56.100 0.018 0.000 0.952 150 R CB -1.278 29.012 30.300 -0.017 0.000 0.850 150 R HN 0.358 nan 8.270 nan 0.000 0.433 151 L N 0.571 121.805 121.223 0.017 0.000 2.012 151 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 151 L C 2.702 179.662 176.870 0.150 0.000 1.073 151 L CA 1.602 56.475 54.840 0.055 0.000 0.748 151 L CB -0.734 41.242 42.059 -0.139 0.000 0.891 151 L HN 0.185 nan 8.230 nan 0.000 0.431 152 A N -0.610 122.277 122.820 0.111 0.000 1.873 152 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 152 A C 2.493 180.145 177.584 0.113 0.000 1.193 152 A CA 2.338 54.449 52.037 0.123 0.000 0.629 152 A CB -0.847 18.203 19.000 0.083 0.000 0.826 152 A HN 0.408 nan 8.150 nan 0.000 0.447 153 S N -1.199 114.564 115.700 0.105 0.000 2.365 153 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 153 S C 1.708 176.393 174.600 0.143 0.000 1.039 153 S CA 1.715 59.978 58.200 0.105 0.000 1.033 153 S CB -0.541 62.717 63.200 0.098 0.000 0.887 153 S HN 0.611 nan 8.310 nan 0.000 0.447 154 F N 2.111 122.081 119.950 0.033 0.000 2.146 154 F HA 0.016 4.544 4.527 0.001 0.000 0.298 154 F C 1.827 177.657 175.800 0.051 0.000 1.096 154 F CA 1.006 59.027 58.000 0.036 0.000 1.275 154 F CB -0.490 38.529 39.000 0.031 0.000 1.008 154 F HN 0.087 nan 8.300 nan 0.000 0.480 155 L N -0.111 121.130 121.223 0.030 0.000 2.083 155 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 155 L C 2.312 179.141 176.870 -0.069 0.000 1.083 155 L CA 1.656 56.474 54.840 -0.036 0.000 0.752 155 L CB -0.750 41.386 42.059 0.128 0.000 0.899 155 L HN 0.164 nan 8.230 nan 0.000 0.433 156 E N -0.217 119.973 120.200 -0.017 0.000 2.106 156 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 156 E C 2.184 178.747 176.600 -0.062 0.000 0.984 156 E CA 0.789 57.178 56.400 -0.018 0.000 0.806 156 E CB 0.129 29.839 29.700 0.017 0.000 0.750 156 E HN 0.277 nan 8.360 nan 0.000 0.458 157 K N 0.790 121.131 120.400 -0.099 0.000 2.097 157 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 157 K C 1.955 178.441 176.600 -0.191 0.000 1.050 157 K CA 0.974 57.189 56.287 -0.120 0.000 0.938 157 K CB -0.154 32.287 32.500 -0.098 0.000 0.718 157 K HN 0.185 nan 8.250 nan 0.000 0.442 158 E N 0.569 120.574 120.200 -0.324 0.000 2.150 158 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 158 E C 1.893 178.400 176.600 -0.156 0.000 0.985 158 E CA 0.309 56.528 56.400 -0.302 0.000 0.814 158 E CB 0.024 29.473 29.700 -0.419 0.000 0.752 158 E HN 0.014 nan 8.360 nan 0.000 0.466 159 L N 1.663 122.816 121.223 -0.116 0.000 1.994 159 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 159 L C 1.754 178.592 176.870 -0.055 0.000 1.071 159 L CA 1.915 56.714 54.840 -0.068 0.000 0.745 159 L CB -0.405 41.629 42.059 -0.041 0.000 0.892 159 L HN 0.100 nan 8.230 nan 0.000 0.431 160 E N -0.701 119.468 120.200 -0.051 0.000 2.097 160 E HA -0.284 4.066 4.350 -0.001 0.000 0.196 160 E C 2.191 178.768 176.600 -0.039 0.000 1.000 160 E CA 1.444 57.822 56.400 -0.037 0.000 0.804 160 E CB -0.472 29.210 29.700 -0.031 0.000 0.740 160 E HN 0.348 nan 8.360 nan 0.000 0.454 161 L N 0.869 122.060 121.223 -0.054 0.000 2.017 161 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 161 L C 2.027 178.873 176.870 -0.040 0.000 1.073 161 L CA 1.923 56.735 54.840 -0.046 0.000 0.745 161 L CB -1.051 40.972 42.059 -0.060 0.000 0.894 161 L HN 0.101 nan 8.230 nan 0.000 0.432 162 R N 0.000 120.471 120.500 -0.049 0.000 2.786 162 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 162 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 162 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535