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 3eg3_1_A DATA FIRST_RESID 59 DATA SEQUENCE MENDPNLFVA LYDFVASGDN TLSITKGEKL RVLGYNHNGE WCEAQTKNGQ DATA SEQUENCE GWVPSAYITP VNS 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 59 M HA 0.000 nan 4.480 nan 0.000 0.227 59 M C 0.000 176.292 176.300 -0.013 0.000 1.140 59 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 59 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 60 E N 2.921 123.114 120.200 -0.011 0.000 2.129 60 E HA 0.366 4.714 4.350 -0.004 0.000 0.283 60 E C -1.115 175.479 176.600 -0.010 0.000 1.080 60 E CA -0.564 55.829 56.400 -0.012 0.000 0.867 60 E CB 0.427 30.122 29.700 -0.009 0.000 1.056 60 E HN 0.452 nan 8.360 nan 0.000 0.404 61 N N 3.058 121.749 118.700 -0.014 0.000 2.485 61 N HA 0.151 4.889 4.740 -0.004 0.000 0.280 61 N C -0.632 174.875 175.510 -0.005 0.000 1.205 61 N CA -0.715 52.330 53.050 -0.009 0.000 0.959 61 N CB 0.930 39.409 38.487 -0.014 0.000 1.206 61 N HN 0.499 nan 8.380 nan 0.000 0.545 62 D N 1.081 121.484 120.400 0.006 0.000 2.488 62 D HA 0.039 4.676 4.640 -0.004 0.000 0.238 62 D C -1.355 174.956 176.300 0.018 0.000 1.138 62 D CA -0.788 53.222 54.000 0.016 0.000 0.873 62 D CB 0.489 41.306 40.800 0.027 0.000 1.183 62 D HN 0.227 nan 8.370 nan 0.000 0.458 63 P HA -0.099 nan 4.420 nan 0.000 0.225 63 P C 0.572 177.915 177.300 0.073 0.000 1.148 63 P CA 0.821 63.934 63.100 0.022 0.000 0.779 63 P CB 0.156 31.877 31.700 0.035 0.000 0.780 64 N N -0.974 117.802 118.700 0.127 0.000 2.251 64 N HA 0.036 4.774 4.740 -0.004 0.000 0.217 64 N C -0.089 175.617 175.510 0.328 0.000 1.124 64 N CA -0.204 53.008 53.050 0.269 0.000 0.843 64 N CB -0.554 38.021 38.487 0.148 0.000 1.024 64 N HN 0.075 nan 8.380 nan 0.000 0.501 65 L N 0.958 122.293 121.223 0.187 0.000 2.281 65 L HA 0.487 4.824 4.340 -0.004 0.000 0.285 65 L C -1.088 175.888 176.870 0.178 0.000 1.074 65 L CA -0.225 54.719 54.840 0.175 0.000 0.817 65 L CB -0.019 42.077 42.059 0.062 0.000 1.168 65 L HN -0.079 nan 8.230 nan 0.000 0.434 66 F N 3.673 123.622 119.950 -0.001 0.000 2.598 66 F HA 0.702 5.223 4.527 -0.010 0.000 0.327 66 F C -0.170 175.634 175.800 0.007 0.000 1.057 66 F CA -0.708 57.296 58.000 0.007 0.000 0.957 66 F CB 2.044 41.050 39.000 0.010 0.000 1.278 66 F HN 0.207 nan 8.300 nan 0.000 0.484 67 V N 1.247 121.272 119.914 0.185 0.000 2.823 67 V HA 0.851 4.969 4.120 -0.004 0.000 0.312 67 V C -0.866 175.304 176.094 0.126 0.000 1.072 67 V CA -0.847 61.520 62.300 0.113 0.000 0.937 67 V CB 1.738 33.587 31.823 0.042 0.000 1.013 67 V HN 0.946 nan 8.190 nan 0.000 0.430 68 A N 5.522 128.406 122.820 0.105 0.000 2.409 68 A HA 0.525 4.842 4.320 -0.004 0.000 0.262 68 A C 0.638 178.249 177.584 0.044 0.000 1.113 68 A CA -0.182 51.926 52.037 0.118 0.000 0.790 68 A CB 0.375 19.460 19.000 0.141 0.000 1.046 68 A HN 0.980 nan 8.150 nan 0.000 0.496 69 L N 1.150 122.380 121.223 0.012 0.000 2.307 69 L HA 0.126 4.464 4.340 -0.004 0.000 0.211 69 L C -0.337 176.208 176.870 -0.541 0.000 1.099 69 L CA 0.771 55.447 54.840 -0.274 0.000 0.816 69 L CB -0.270 41.599 42.059 -0.317 0.000 0.952 69 L HN 0.764 nan 8.230 nan 0.000 0.455 70 Y N -1.950 118.382 120.300 0.052 0.000 2.588 70 Y HA 0.287 4.848 4.550 0.019 0.000 0.343 70 Y C -0.447 175.576 175.900 0.204 0.000 1.065 70 Y CA -1.825 56.315 58.100 0.065 0.000 1.038 70 Y CB 0.788 39.202 38.460 -0.078 0.000 1.297 70 Y HN -0.195 nan 8.280 nan 0.000 0.467 71 D N 1.613 122.221 120.400 0.346 0.000 2.455 71 D HA 0.081 4.718 4.640 -0.004 0.000 0.241 71 D C -1.074 175.512 176.300 0.476 0.000 1.138 71 D CA 0.773 54.962 54.000 0.315 0.000 0.877 71 D CB 0.555 41.478 40.800 0.205 0.000 1.187 71 D HN 0.353 nan 8.370 nan 0.000 0.451 72 F N 2.357 122.437 119.950 0.217 0.000 2.536 72 F HA 0.350 4.870 4.527 -0.012 0.000 0.322 72 F C -1.273 174.570 175.800 0.072 0.000 1.144 72 F CA -0.874 57.201 58.000 0.124 0.000 0.924 72 F CB 1.214 40.192 39.000 -0.037 0.000 1.181 72 F HN 0.027 nan 8.300 nan 0.000 0.438 73 V N 6.487 126.118 119.914 -0.471 0.000 2.370 73 V HA 0.632 4.750 4.120 -0.004 0.000 0.279 73 V C 0.433 176.070 176.094 -0.762 0.000 1.029 73 V CA -0.665 61.366 62.300 -0.448 0.000 0.870 73 V CB 1.014 32.725 31.823 -0.187 0.000 0.984 73 V HN 1.025 nan 8.190 nan 0.000 0.451 74 A N 4.490 126.990 122.820 -0.533 0.000 2.540 74 A HA 0.453 4.771 4.320 -0.004 0.000 0.239 74 A C 0.487 177.925 177.584 -0.244 0.000 1.061 74 A CA 0.245 52.048 52.037 -0.389 0.000 0.758 74 A CB 0.065 19.000 19.000 -0.107 0.000 0.991 74 A HN 0.797 nan 8.150 nan 0.000 0.502 75 S N 1.345 116.957 115.700 -0.146 0.000 2.774 75 S HA 0.606 5.074 4.470 -0.004 0.000 0.297 75 S C 0.774 175.365 174.600 -0.015 0.000 1.143 75 S CA -0.025 58.139 58.200 -0.059 0.000 1.090 75 S CB 1.522 64.696 63.200 -0.043 0.000 1.019 75 S HN 1.207 nan 8.310 nan 0.000 0.482 76 G N 1.454 110.245 108.800 -0.015 0.000 2.613 76 G HA2 0.146 4.104 3.960 -0.004 0.000 0.208 76 G HA3 0.146 4.104 3.960 -0.004 0.000 0.208 76 G C -0.618 174.285 174.900 0.004 0.000 1.318 76 G CA -0.292 44.797 45.100 -0.017 0.000 0.559 76 G HN 0.542 nan 8.290 nan 0.000 1.015 77 D N 1.581 121.984 120.400 0.006 0.000 2.316 77 D HA 0.252 4.889 4.640 -0.004 0.000 0.245 77 D C 0.528 176.864 176.300 0.060 0.000 1.171 77 D CA -0.071 53.941 54.000 0.021 0.000 0.856 77 D CB 1.450 42.255 40.800 0.008 0.000 1.090 77 D HN 0.274 nan 8.370 nan 0.000 0.476 78 N N 1.199 119.944 118.700 0.074 0.000 2.741 78 N HA -0.205 4.533 4.740 -0.004 0.000 0.251 78 N C -0.823 174.818 175.510 0.218 0.000 1.112 78 N CA 1.292 54.413 53.050 0.119 0.000 0.750 78 N CB -1.168 37.401 38.487 0.136 0.000 1.119 78 N HN 0.476 nan 8.380 nan 0.000 0.561 79 T N -1.854 112.816 114.554 0.193 0.000 2.913 79 T HA 0.539 4.887 4.350 -0.004 0.000 0.287 79 T C 0.208 175.039 174.700 0.219 0.000 1.008 79 T CA -0.929 61.346 62.100 0.292 0.000 1.067 79 T CB 2.088 71.131 68.868 0.292 0.000 0.996 79 T HN 0.309 nan 8.240 nan 0.000 0.513 80 L N 1.574 122.968 121.223 0.284 0.000 2.329 80 L HA 0.645 4.983 4.340 -0.004 0.000 0.279 80 L C 0.125 177.136 176.870 0.236 0.000 1.014 80 L CA -0.351 54.599 54.840 0.184 0.000 0.814 80 L CB 1.929 44.062 42.059 0.124 0.000 1.257 80 L HN 0.836 nan 8.230 nan 0.000 0.424 81 S N 5.267 121.039 115.700 0.121 0.000 2.545 81 S HA 0.693 5.161 4.470 -0.004 0.000 0.275 81 S C -0.262 174.425 174.600 0.145 0.000 1.299 81 S CA -0.596 57.662 58.200 0.097 0.000 1.048 81 S CB -0.028 63.181 63.200 0.015 0.000 0.938 81 S HN 0.582 nan 8.310 nan 0.000 0.496 82 I N 1.191 121.887 120.570 0.209 0.000 2.934 82 I HA 0.702 4.870 4.170 -0.004 0.000 0.306 82 I C -0.731 175.493 176.117 0.177 0.000 1.110 82 I CA -0.722 60.691 61.300 0.188 0.000 1.019 82 I CB 2.389 40.514 38.000 0.208 0.000 1.227 82 I HN 0.329 nan 8.210 nan 0.000 0.434 83 T N 2.227 116.863 114.554 0.137 0.000 2.829 83 T HA 0.282 4.630 4.350 -0.004 0.000 0.280 83 T C -0.417 174.350 174.700 0.112 0.000 0.999 83 T CA -0.644 61.528 62.100 0.120 0.000 0.983 83 T CB 1.482 70.398 68.868 0.080 0.000 0.968 83 T HN 0.656 nan 8.240 nan 0.000 0.446 84 K N 1.470 121.933 120.400 0.106 0.000 2.473 84 K HA 0.173 4.490 4.320 -0.004 0.000 0.277 84 K C 1.271 177.890 176.600 0.032 0.000 1.052 84 K CA 1.386 57.707 56.287 0.058 0.000 1.114 84 K CB -0.446 32.068 32.500 0.023 0.000 0.869 84 K HN 0.954 nan 8.250 nan 0.000 0.481 85 G N 2.788 111.601 108.800 0.021 0.000 2.195 85 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.246 85 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.246 85 G C -0.009 174.910 174.900 0.032 0.000 0.984 85 G CA 0.318 45.427 45.100 0.015 0.000 0.633 85 G HN 0.725 nan 8.290 nan 0.000 0.525 86 E N 1.167 121.397 120.200 0.050 0.000 2.373 86 E HA 0.402 4.750 4.350 -0.004 0.000 0.267 86 E C 0.226 176.863 176.600 0.062 0.000 1.032 86 E CA -0.439 55.993 56.400 0.055 0.000 0.889 86 E CB 0.377 30.117 29.700 0.068 0.000 0.984 86 E HN 0.061 nan 8.360 nan 0.000 0.425 87 K N 3.318 123.750 120.400 0.053 0.000 2.218 87 K HA 0.348 4.666 4.320 -0.004 0.000 0.276 87 K C -0.650 175.989 176.600 0.064 0.000 1.022 87 K CA -0.527 55.797 56.287 0.062 0.000 0.946 87 K CB 0.791 33.318 32.500 0.045 0.000 1.000 87 K HN 0.322 nan 8.250 nan 0.000 0.468 88 L N 0.922 122.196 121.223 0.085 0.000 2.393 88 L HA 0.471 4.808 4.340 -0.004 0.000 0.260 88 L C -0.270 176.637 176.870 0.063 0.000 1.002 88 L CA -0.576 54.297 54.840 0.055 0.000 0.818 88 L CB 1.878 43.956 42.059 0.031 0.000 1.369 88 L HN 0.503 nan 8.230 nan 0.000 0.412 89 R N 1.060 121.563 120.500 0.005 0.000 2.343 89 R HA 0.729 5.067 4.340 -0.004 0.000 0.320 89 R C -1.594 174.644 176.300 -0.103 0.000 0.956 89 R CA -0.517 55.583 56.100 -0.001 0.000 0.836 89 R CB 1.364 31.658 30.300 -0.011 0.000 1.151 89 R HN 0.446 nan 8.270 nan 0.000 0.450 90 V N 7.132 126.948 119.914 -0.163 0.000 2.432 90 V HA 0.144 4.262 4.120 -0.004 0.000 0.275 90 V C 1.003 176.933 176.094 -0.273 0.000 1.043 90 V CA -0.182 61.901 62.300 -0.362 0.000 0.925 90 V CB 1.500 32.882 31.823 -0.736 0.000 0.985 90 V HN 0.868 nan 8.190 nan 0.000 0.466 91 L N 3.793 124.839 121.223 -0.296 0.000 2.515 91 L HA 0.490 4.828 4.340 -0.004 0.000 0.223 91 L C 1.004 177.729 176.870 -0.242 0.000 1.079 91 L CA 0.653 55.359 54.840 -0.223 0.000 0.857 91 L CB 0.451 42.395 42.059 -0.192 0.000 1.050 91 L HN 0.793 nan 8.230 nan 0.000 0.476 92 G N -1.669 106.913 108.800 -0.363 0.000 2.646 92 G HA2 0.512 4.470 3.960 -0.004 0.000 0.291 92 G HA3 0.512 4.470 3.960 -0.004 0.000 0.291 92 G C -2.169 172.518 174.900 -0.355 0.000 1.445 92 G CA -0.352 44.583 45.100 -0.276 0.000 0.814 92 G HN -0.210 nan 8.290 nan 0.000 0.495 93 Y N 0.463 120.816 120.300 0.089 0.000 2.562 93 Y HA 0.453 5.000 4.550 -0.005 0.000 0.343 93 Y C 0.862 176.965 175.900 0.339 0.000 1.025 93 Y CA -1.043 57.178 58.100 0.202 0.000 1.082 93 Y CB 1.961 40.493 38.460 0.120 0.000 1.264 93 Y HN 0.722 nan 8.280 nan 0.000 0.478 94 N N 0.121 119.181 118.700 0.600 0.000 2.285 94 N HA -0.080 4.658 4.740 -0.004 0.000 0.262 94 N C 0.997 176.682 175.510 0.291 0.000 1.299 94 N CA 0.231 53.509 53.050 0.380 0.000 0.930 94 N CB -0.049 38.552 38.487 0.188 0.000 1.157 94 N HN 0.968 nan 8.380 nan 0.000 0.532 95 H N 0.231 119.382 119.070 0.136 0.000 2.289 95 H HA -0.206 4.348 4.556 -0.003 0.000 0.294 95 H C 0.776 176.144 175.328 0.067 0.000 1.095 95 H CA 2.969 59.070 56.048 0.088 0.000 1.256 95 H CB -0.360 29.433 29.762 0.052 0.000 1.359 95 H HN 0.828 nan 8.280 nan 0.000 0.487 96 N N -0.842 117.819 118.700 -0.064 0.000 2.235 96 N HA 0.141 4.879 4.740 -0.004 0.000 0.209 96 N C 1.211 176.673 175.510 -0.081 0.000 1.122 96 N CA 0.575 53.532 53.050 -0.154 0.000 0.845 96 N CB 0.280 38.761 38.487 -0.010 0.000 1.004 96 N HN 0.593 nan 8.380 nan 0.000 0.499 97 G N 0.167 108.956 108.800 -0.018 0.000 2.175 97 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.265 97 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.265 97 G C 0.821 175.768 174.900 0.079 0.000 0.979 97 G CA 0.618 45.695 45.100 -0.038 0.000 0.663 97 G HN 0.403 nan 8.290 nan 0.000 0.533 98 E N -1.379 118.868 120.200 0.078 0.000 2.299 98 E HA 0.072 4.420 4.350 -0.004 0.000 0.193 98 E C 0.572 177.023 176.600 -0.247 0.000 0.998 98 E CA 0.485 56.849 56.400 -0.060 0.000 0.851 98 E CB 0.200 29.866 29.700 -0.058 0.000 0.795 98 E HN 0.714 nan 8.360 nan 0.000 0.492 99 W N -0.095 121.269 121.300 0.107 0.000 2.666 99 W HA 0.307 4.967 4.660 -0.001 0.000 0.334 99 W C -0.536 176.214 176.519 0.385 0.000 1.051 99 W CA -0.614 56.825 57.345 0.157 0.000 1.224 99 W CB 1.320 30.747 29.460 -0.055 0.000 1.405 99 W HN -0.255 nan 8.180 nan 0.000 0.513 100 C N 2.167 121.786 119.300 0.531 0.000 2.441 100 C HA 0.377 4.835 4.460 -0.004 0.000 0.318 100 C C -0.053 174.938 174.990 0.001 0.000 1.222 100 C CA -0.852 58.250 59.018 0.139 0.000 1.474 100 C CB 1.105 28.727 27.740 -0.198 0.000 2.125 100 C HN 0.596 nan 8.230 nan 0.000 0.479 101 E N 1.915 121.859 120.200 -0.427 0.000 2.129 101 E HA 0.572 4.920 4.350 -0.004 0.000 0.283 101 E C -0.260 176.092 176.600 -0.414 0.000 1.080 101 E CA 0.224 56.206 56.400 -0.697 0.000 0.867 101 E CB 0.530 29.700 29.700 -0.884 0.000 1.056 101 E HN 0.832 nan 8.360 nan 0.000 0.404 102 A N 4.574 127.215 122.820 -0.299 0.000 2.380 102 A HA 0.572 4.890 4.320 -0.004 0.000 0.315 102 A C -0.891 176.604 177.584 -0.147 0.000 1.101 102 A CA -0.790 51.119 52.037 -0.214 0.000 0.771 102 A CB 1.324 20.227 19.000 -0.162 0.000 1.287 102 A HN 0.665 nan 8.150 nan 0.000 0.436 103 Q N 0.542 120.275 119.800 -0.110 0.000 2.312 103 Q HA 0.598 4.935 4.340 -0.004 0.000 0.263 103 Q C -0.175 175.805 176.000 -0.032 0.000 0.995 103 Q CA -0.579 55.184 55.803 -0.068 0.000 0.853 103 Q CB 2.219 30.920 28.738 -0.061 0.000 1.300 103 Q HN 0.920 nan 8.270 nan 0.000 0.448 104 T N -2.571 111.976 114.554 -0.012 0.000 2.724 104 T HA 0.295 4.643 4.350 -0.004 0.000 0.274 104 T C 0.772 175.477 174.700 0.008 0.000 0.984 104 T CA -0.852 61.252 62.100 0.008 0.000 1.024 104 T CB 0.872 69.756 68.868 0.026 0.000 1.320 104 T HN 0.671 nan 8.240 nan 0.000 0.555 105 K N 0.218 120.627 120.400 0.015 0.000 2.442 105 K HA -0.040 4.278 4.320 -0.004 0.000 0.198 105 K C 0.922 177.529 176.600 0.011 0.000 1.044 105 K CA 1.653 57.948 56.287 0.012 0.000 0.948 105 K CB -0.554 31.955 32.500 0.016 0.000 0.762 105 K HN 0.552 nan 8.250 nan 0.000 0.472 106 N N -0.089 118.619 118.700 0.014 0.000 2.184 106 N HA 0.182 4.920 4.740 -0.004 0.000 0.206 106 N C 0.009 175.524 175.510 0.008 0.000 1.151 106 N CA 0.170 53.228 53.050 0.013 0.000 0.878 106 N CB 1.661 40.161 38.487 0.021 0.000 1.014 106 N HN 0.403 nan 8.380 nan 0.000 0.512 107 G N -0.187 108.614 108.800 0.002 0.000 2.339 107 G HA2 0.029 3.986 3.960 -0.004 0.000 0.275 107 G HA3 0.029 3.986 3.960 -0.004 0.000 0.275 107 G C -2.037 172.850 174.900 -0.021 0.000 1.323 107 G CA -0.855 44.240 45.100 -0.008 0.000 0.927 107 G HN -0.019 nan 8.290 nan 0.000 0.486 108 Q N -0.613 119.165 119.800 -0.037 0.000 2.375 108 Q HA 0.666 5.004 4.340 -0.004 0.000 0.271 108 Q C 0.013 175.963 176.000 -0.082 0.000 1.074 108 Q CA -0.290 55.467 55.803 -0.076 0.000 0.808 108 Q CB 2.395 31.071 28.738 -0.102 0.000 1.327 108 Q HN 1.766 nan 8.270 nan 0.000 0.441 109 G N 0.696 109.418 108.800 -0.130 0.000 2.327 109 G HA2 0.188 4.146 3.960 -0.004 0.000 0.291 109 G HA3 0.188 4.146 3.960 -0.004 0.000 0.291 109 G C -2.236 172.599 174.900 -0.109 0.000 1.290 109 G CA -1.052 43.969 45.100 -0.131 0.000 0.857 109 G HN 0.477 nan 8.290 nan 0.000 0.520 110 W N 0.354 121.707 121.300 0.089 0.000 2.315 110 W HA 0.551 5.208 4.660 -0.006 0.000 0.316 110 W C 0.559 177.239 176.519 0.270 0.000 1.211 110 W CA -0.112 57.328 57.345 0.158 0.000 1.201 110 W CB 1.751 31.278 29.460 0.112 0.000 1.184 110 W HN 0.590 nan 8.180 nan 0.000 0.544 111 V N 1.349 121.540 119.914 0.462 0.000 2.971 111 V HA 0.654 4.772 4.120 -0.004 0.000 0.309 111 V C -2.771 173.130 176.094 -0.321 0.000 1.130 111 V CA -3.408 58.871 62.300 -0.035 0.000 0.964 111 V CB 1.902 33.648 31.823 -0.128 0.000 1.029 111 V HN 0.306 nan 8.190 nan 0.000 0.427 112 P HA 0.329 nan 4.420 nan 0.000 0.276 112 P C 0.822 177.816 177.300 -0.510 0.000 1.235 112 P CA 0.135 62.508 63.100 -1.212 0.000 0.772 112 P CB 1.532 32.351 31.700 -1.467 0.000 0.871 113 S N 3.050 118.547 115.700 -0.339 0.000 2.392 113 S HA -0.239 4.229 4.470 -0.004 0.000 0.232 113 S C 1.914 176.513 174.600 -0.001 0.000 1.041 113 S CA 1.893 60.044 58.200 -0.082 0.000 1.026 113 S CB -0.769 62.422 63.200 -0.015 0.000 0.845 113 S HN 0.652 nan 8.310 nan 0.000 0.465 114 A N -0.578 122.220 122.820 -0.038 0.000 2.125 114 A HA -0.028 4.290 4.320 -0.004 0.000 0.219 114 A C 1.473 179.157 177.584 0.166 0.000 1.156 114 A CA 0.956 53.027 52.037 0.056 0.000 0.671 114 A CB -0.582 18.425 19.000 0.013 0.000 0.794 114 A HN 0.693 nan 8.150 nan 0.000 0.459 115 Y N -0.610 119.655 120.300 -0.058 0.000 2.458 115 Y HA 0.367 4.913 4.550 -0.007 0.000 0.256 115 Y C 0.668 176.647 175.900 0.131 0.000 1.159 115 Y CA -0.460 57.707 58.100 0.110 0.000 1.261 115 Y CB 0.201 38.649 38.460 -0.021 0.000 1.119 115 Y HN 0.400 nan 8.280 nan 0.000 0.524 116 I N -3.703 117.005 120.570 0.231 0.000 3.174 116 I HA 0.794 4.961 4.170 -0.004 0.000 0.313 116 I C -0.757 175.521 176.117 0.268 0.000 1.155 116 I CA -0.871 60.571 61.300 0.236 0.000 0.977 116 I CB 2.653 40.786 38.000 0.222 0.000 1.248 116 I HN -0.341 nan 8.210 nan 0.000 0.453 117 T N 1.991 116.712 114.554 0.279 0.000 2.932 117 T HA 0.566 4.914 4.350 -0.004 0.000 0.318 117 T C -2.972 171.615 174.700 -0.189 0.000 1.265 117 T CA -1.305 60.859 62.100 0.106 0.000 1.036 117 T CB 2.145 71.021 68.868 0.013 0.000 1.209 117 T HN 0.534 nan 8.240 nan 0.000 0.484 118 P HA 0.159 nan 4.420 nan 0.000 0.268 118 P C 0.891 177.961 177.300 -0.384 0.000 1.205 118 P CA -0.215 62.311 63.100 -0.957 0.000 0.771 118 P CB 0.552 31.771 31.700 -0.803 0.000 0.858 119 V N 1.268 121.017 119.914 -0.275 0.000 2.358 119 V HA -0.138 3.980 4.120 -0.004 0.000 0.246 119 V C 1.011 177.033 176.094 -0.120 0.000 1.047 119 V CA 1.530 63.749 62.300 -0.134 0.000 1.035 119 V CB -0.920 30.860 31.823 -0.073 0.000 0.658 119 V HN 0.604 nan 8.190 nan 0.000 0.452 120 N N 1.209 119.829 118.700 -0.135 0.000 2.492 120 N HA 0.236 4.974 4.740 -0.004 0.000 0.260 120 N C -0.014 175.443 175.510 -0.088 0.000 1.215 120 N CA 0.610 53.604 53.050 -0.093 0.000 0.923 120 N CB 0.993 39.430 38.487 -0.083 0.000 1.092 120 N HN 0.619 nan 8.380 nan 0.000 0.448 121 S N 0.000 115.663 115.700 -0.061 0.000 2.498 121 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 121 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 121 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517