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 3hia_1_B DATA FIRST_RESID 47 DATA SEQUENCE VAPTTGWKQE NGMWYFYNTD GSMATGWVQV NGSWYYLNSN GSMKVNQWFQ DATA SEQUENCE VGGKWYYVNT SGELAVNTSI DGYRVNDNGE WVR 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 47 V HA 0.000 nan 4.120 nan 0.000 0.244 47 V C 0.000 176.086 176.094 -0.013 0.000 1.182 47 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 47 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 48 A N 2.648 125.463 122.820 -0.009 0.000 2.540 48 A HA 0.581 4.902 4.320 0.003 0.000 0.239 48 A C -0.651 176.909 177.584 -0.039 0.000 1.061 48 A CA 0.318 52.345 52.037 -0.018 0.000 0.758 48 A CB -0.327 18.674 19.000 0.002 0.000 0.991 48 A HN 0.520 nan 8.150 nan 0.000 0.502 49 P HA 0.054 nan 4.420 nan 0.000 0.233 49 P C 0.331 177.580 177.300 -0.086 0.000 1.167 49 P CA 1.201 64.263 63.100 -0.063 0.000 0.770 49 P CB 0.323 31.984 31.700 -0.065 0.000 0.837 50 T N -0.908 113.575 114.554 -0.118 0.000 2.993 50 T HA 0.527 4.879 4.350 0.003 0.000 0.312 50 T C -1.125 173.480 174.700 -0.158 0.000 1.115 50 T CA -0.389 61.621 62.100 -0.150 0.000 1.027 50 T CB 1.271 70.019 68.868 -0.201 0.000 1.116 50 T HN -0.007 nan 8.240 nan 0.000 0.464 51 T N 0.812 115.285 114.554 -0.136 0.000 2.841 51 T HA 0.869 5.221 4.350 0.003 0.000 0.296 51 T C 0.764 175.300 174.700 -0.273 0.000 1.166 51 T CA 0.175 62.191 62.100 -0.140 0.000 1.007 51 T CB 1.157 69.958 68.868 -0.112 0.000 1.253 51 T HN 1.709 nan 8.240 nan 0.000 0.511 52 G N 0.207 108.645 108.800 -0.603 0.000 2.512 52 G HA2 -0.195 3.767 3.960 0.003 0.000 0.254 52 G HA3 -0.195 3.767 3.960 0.003 0.000 0.254 52 G C -0.769 173.589 174.900 -0.903 0.000 1.199 52 G CA -0.192 44.154 45.100 -1.256 0.000 0.941 52 G HN 1.009 nan 8.290 nan 0.000 0.569 53 W N 1.532 122.630 121.300 -0.338 0.000 2.304 53 W HA 0.619 5.279 4.660 0.001 0.000 0.313 53 W C 0.751 177.447 176.519 0.294 0.000 1.323 53 W CA 0.026 57.413 57.345 0.072 0.000 1.223 53 W CB 0.820 30.298 29.460 0.031 0.000 1.237 53 W HN 0.563 nan 8.180 nan 0.000 0.535 54 K N 2.836 123.657 120.400 0.703 0.000 2.482 54 K HA 0.219 4.541 4.320 0.003 0.000 0.251 54 K C -1.152 175.600 176.600 0.252 0.000 0.936 54 K CA -0.790 55.731 56.287 0.392 0.000 0.791 54 K CB 1.764 34.385 32.500 0.201 0.000 1.213 54 K HN 0.508 nan 8.250 nan 0.000 0.428 55 Q N 2.923 122.523 119.800 -0.334 0.000 2.271 55 Q HA 0.253 4.595 4.340 0.003 0.000 0.258 55 Q C -1.323 174.540 176.000 -0.229 0.000 0.936 55 Q CA -0.361 55.043 55.803 -0.665 0.000 0.909 55 Q CB 1.426 29.226 28.738 -1.563 0.000 1.253 55 Q HN 0.560 nan 8.270 nan 0.000 0.440 56 E N 2.909 123.110 120.200 0.001 0.000 2.292 56 E HA 0.254 4.606 4.350 0.003 0.000 0.272 56 E C -0.924 175.712 176.600 0.060 0.000 0.881 56 E CA -0.725 55.690 56.400 0.025 0.000 0.754 56 E CB 1.308 31.015 29.700 0.012 0.000 1.201 56 E HN 0.711 nan 8.360 nan 0.000 0.425 57 N N 1.753 120.447 118.700 -0.010 0.000 2.727 57 N HA -0.240 4.502 4.740 0.003 0.000 0.249 57 N C 0.543 176.039 175.510 -0.024 0.000 1.048 57 N CA 1.190 54.238 53.050 -0.004 0.000 0.714 57 N CB -1.070 37.438 38.487 0.035 0.000 0.959 57 N HN 1.035 nan 8.380 nan 0.000 0.544 58 G N -1.121 107.628 108.800 -0.085 0.000 2.168 58 G HA2 -0.338 3.624 3.960 0.003 0.000 0.257 58 G HA3 -0.338 3.624 3.960 0.003 0.000 0.257 58 G C 0.051 174.874 174.900 -0.128 0.000 0.997 58 G CA 0.999 46.035 45.100 -0.107 0.000 0.708 58 G HN 0.485 nan 8.290 nan 0.000 0.520 59 M N -1.556 117.953 119.600 -0.152 0.000 2.530 59 M HA 0.607 5.089 4.480 0.003 0.000 0.307 59 M C -0.671 175.437 176.300 -0.320 0.000 1.161 59 M CA -0.867 54.319 55.300 -0.191 0.000 0.903 59 M CB 1.799 34.291 32.600 -0.180 0.000 1.711 59 M HN 0.121 nan 8.290 nan 0.000 0.451 60 W N 1.357 122.522 121.300 -0.225 0.000 2.438 60 W HA 0.542 5.204 4.660 0.003 0.000 0.324 60 W C -1.059 175.311 176.519 -0.248 0.000 1.119 60 W CA 0.102 57.395 57.345 -0.086 0.000 1.221 60 W CB 0.736 30.151 29.460 -0.074 0.000 1.253 60 W HN 0.414 nan 8.180 nan 0.000 0.555 61 Y N 1.604 122.225 120.300 0.535 0.000 2.536 61 Y HA 0.511 5.063 4.550 0.002 0.000 0.347 61 Y C -0.912 175.237 175.900 0.416 0.000 1.000 61 Y CA -1.692 56.623 58.100 0.358 0.000 1.051 61 Y CB 1.573 40.144 38.460 0.185 0.000 1.259 61 Y HN 0.233 nan 8.280 nan 0.000 0.468 62 F N 2.211 122.209 119.950 0.081 0.000 2.449 62 F HA 0.528 5.055 4.527 0.001 0.000 0.342 62 F C -1.497 174.160 175.800 -0.238 0.000 1.127 62 F CA -0.976 56.880 58.000 -0.240 0.000 0.975 62 F CB 0.570 39.179 39.000 -0.651 0.000 1.146 62 F HN 0.384 nan 8.300 nan 0.000 0.444 63 Y N 4.961 125.078 120.300 -0.306 0.000 2.328 63 Y HA 0.318 4.869 4.550 0.002 0.000 0.337 63 Y C 0.372 176.195 175.900 -0.129 0.000 1.008 63 Y CA -0.691 57.324 58.100 -0.142 0.000 1.129 63 Y CB 0.755 39.126 38.460 -0.148 0.000 1.185 63 Y HN 0.504 nan 8.280 nan 0.000 0.476 64 N N 0.498 119.261 118.700 0.106 0.000 2.483 64 N HA 0.055 4.796 4.740 0.003 0.000 0.269 64 N C 1.075 176.625 175.510 0.067 0.000 1.209 64 N CA 0.316 53.424 53.050 0.097 0.000 0.969 64 N CB 1.144 39.674 38.487 0.072 0.000 1.173 64 N HN 0.707 nan 8.380 nan 0.000 0.475 65 T N -2.684 111.896 114.554 0.043 0.000 3.007 65 T HA -0.157 4.194 4.350 0.003 0.000 0.270 65 T C 0.722 175.437 174.700 0.024 0.000 1.107 65 T CA 0.921 63.035 62.100 0.023 0.000 1.118 65 T CB -0.210 68.666 68.868 0.014 0.000 0.889 65 T HN 0.583 nan 8.240 nan 0.000 0.506 66 D N 0.698 121.117 120.400 0.030 0.000 2.325 66 D HA 0.276 4.918 4.640 0.003 0.000 0.225 66 D C 1.601 177.922 176.300 0.034 0.000 1.096 66 D CA 0.311 54.325 54.000 0.024 0.000 0.844 66 D CB -0.684 40.126 40.800 0.017 0.000 0.925 66 D HN 0.498 nan 8.370 nan 0.000 0.513 67 G N 0.129 108.965 108.800 0.060 0.000 2.199 67 G HA2 -0.300 3.661 3.960 0.003 0.000 0.254 67 G HA3 -0.300 3.661 3.960 0.003 0.000 0.254 67 G C 0.461 175.426 174.900 0.109 0.000 0.982 67 G CA 0.456 45.615 45.100 0.098 0.000 0.632 67 G HN 0.841 nan 8.290 nan 0.000 0.529 68 S N -0.044 115.683 115.700 0.044 0.000 2.617 68 S HA 0.773 5.245 4.470 0.003 0.000 0.269 68 S C 0.362 174.907 174.600 -0.093 0.000 1.292 68 S CA -0.470 57.722 58.200 -0.014 0.000 1.010 68 S CB 1.408 64.600 63.200 -0.015 0.000 0.944 68 S HN 0.376 nan 8.310 nan 0.000 0.536 69 M N 2.171 121.658 119.600 -0.188 0.000 2.277 69 M HA 0.479 4.961 4.480 0.003 0.000 0.350 69 M C 0.389 176.616 176.300 -0.121 0.000 1.180 69 M CA -0.513 54.616 55.300 -0.285 0.000 1.103 69 M CB 1.410 33.811 32.600 -0.333 0.000 1.577 69 M HN 0.895 nan 8.290 nan 0.000 0.459 70 A N 2.128 124.908 122.820 -0.067 0.000 2.425 70 A HA 0.576 4.897 4.320 0.003 0.000 0.249 70 A C 0.130 177.646 177.584 -0.114 0.000 1.084 70 A CA -0.241 51.748 52.037 -0.081 0.000 0.781 70 A CB 0.022 18.945 19.000 -0.129 0.000 1.019 70 A HN 0.835 nan 8.150 nan 0.000 0.490 71 T N -0.797 113.671 114.554 -0.142 0.000 2.903 71 T HA 0.811 5.162 4.350 0.003 0.000 0.299 71 T C 0.303 174.838 174.700 -0.275 0.000 1.093 71 T CA 0.261 62.240 62.100 -0.202 0.000 1.002 71 T CB 1.320 70.095 68.868 -0.156 0.000 1.127 71 T HN 2.652 nan 8.240 nan 0.000 0.488 72 G N 0.702 109.187 108.800 -0.525 0.000 2.508 72 G HA2 -0.134 3.828 3.960 0.003 0.000 0.220 72 G HA3 -0.134 3.828 3.960 0.003 0.000 0.220 72 G C -0.912 173.602 174.900 -0.643 0.000 1.287 72 G CA -0.496 44.187 45.100 -0.695 0.000 0.916 72 G HN 0.976 nan 8.290 nan 0.000 0.574 73 W N -0.192 121.024 121.300 -0.140 0.000 2.253 73 W HA 0.496 5.157 4.660 0.003 0.000 0.322 73 W C 0.424 177.053 176.519 0.182 0.000 1.342 73 W CA -0.343 57.078 57.345 0.128 0.000 1.218 73 W CB 1.142 30.708 29.460 0.177 0.000 1.205 73 W HN 0.323 nan 8.180 nan 0.000 0.551 74 V N 4.029 124.281 119.914 0.563 0.000 2.531 74 V HA 0.244 4.366 4.120 0.003 0.000 0.301 74 V C -0.276 175.988 176.094 0.284 0.000 1.034 74 V CA -1.136 61.316 62.300 0.254 0.000 0.865 74 V CB 1.479 33.285 31.823 -0.029 0.000 0.995 74 V HN 0.446 nan 8.190 nan 0.000 0.424 75 Q N 3.021 122.681 119.800 -0.233 0.000 2.333 75 Q HA 0.742 5.083 4.340 0.003 0.000 0.265 75 Q C -1.742 174.106 176.000 -0.253 0.000 0.989 75 Q CA -0.249 55.181 55.803 -0.620 0.000 0.842 75 Q CB 2.279 30.051 28.738 -1.609 0.000 1.262 75 Q HN 0.591 nan 8.270 nan 0.000 0.451 76 V N 4.935 124.840 119.914 -0.015 0.000 2.777 76 V HA 0.269 4.391 4.120 0.003 0.000 0.306 76 V C -0.526 175.646 176.094 0.129 0.000 1.112 76 V CA -0.245 62.109 62.300 0.091 0.000 0.917 76 V CB 1.895 33.855 31.823 0.228 0.000 1.018 76 V HN 1.034 nan 8.190 nan 0.000 0.426 77 N N 4.219 122.954 118.700 0.058 0.000 2.747 77 N HA -0.152 4.590 4.740 0.003 0.000 0.249 77 N C 0.860 176.379 175.510 0.015 0.000 1.107 77 N CA 1.995 55.077 53.050 0.053 0.000 0.707 77 N CB -1.133 37.416 38.487 0.104 0.000 1.054 77 N HN 2.185 nan 8.380 nan 0.000 0.555 78 G N -3.127 105.643 108.800 -0.049 0.000 2.176 78 G HA2 -0.237 3.725 3.960 0.003 0.000 0.253 78 G HA3 -0.237 3.725 3.960 0.003 0.000 0.253 78 G C 0.030 174.864 174.900 -0.109 0.000 0.979 78 G CA 0.453 45.508 45.100 -0.076 0.000 0.641 78 G HN 0.741 nan 8.290 nan 0.000 0.530 79 S N -0.594 115.032 115.700 -0.124 0.000 2.513 79 S HA 0.665 5.136 4.470 0.003 0.000 0.299 79 S C -0.664 173.737 174.600 -0.331 0.000 1.087 79 S CA -0.607 57.468 58.200 -0.209 0.000 1.012 79 S CB 1.186 64.237 63.200 -0.249 0.000 1.044 79 S HN 0.347 nan 8.310 nan 0.000 0.485 80 W N 2.202 123.339 121.300 -0.271 0.000 2.376 80 W HA 0.603 5.266 4.660 0.005 0.000 0.322 80 W C -0.730 175.611 176.519 -0.297 0.000 1.160 80 W CA -0.279 56.999 57.345 -0.112 0.000 1.218 80 W CB 0.679 30.125 29.460 -0.023 0.000 1.205 80 W HN 0.571 nan 8.180 nan 0.000 0.559 81 Y N 0.922 121.610 120.300 0.645 0.000 2.581 81 Y HA 0.428 4.979 4.550 0.002 0.000 0.345 81 Y C -1.191 174.975 175.900 0.443 0.000 1.036 81 Y CA -1.782 56.588 58.100 0.451 0.000 1.042 81 Y CB 1.494 40.136 38.460 0.303 0.000 1.289 81 Y HN 0.314 nan 8.280 nan 0.000 0.471 82 Y N 1.786 122.166 120.300 0.134 0.000 2.361 82 Y HA 0.690 5.241 4.550 0.002 0.000 0.337 82 Y C -1.960 173.786 175.900 -0.257 0.000 0.965 82 Y CA -1.097 56.803 58.100 -0.333 0.000 1.091 82 Y CB 0.988 38.922 38.460 -0.876 0.000 1.182 82 Y HN 0.527 nan 8.280 nan 0.000 0.450 83 L N 6.481 127.250 121.223 -0.757 0.000 2.313 83 L HA 0.395 4.737 4.340 0.003 0.000 0.283 83 L C -0.051 176.475 176.870 -0.573 0.000 1.013 83 L CA -0.757 53.811 54.840 -0.454 0.000 0.816 83 L CB 1.244 43.142 42.059 -0.269 0.000 1.236 83 L HN 0.732 nan 8.230 nan 0.000 0.419 84 N N 0.801 119.354 118.700 -0.246 0.000 2.294 84 N HA 0.095 4.836 4.740 0.003 0.000 0.248 84 N C 0.959 176.403 175.510 -0.109 0.000 1.300 84 N CA -0.126 52.853 53.050 -0.119 0.000 0.925 84 N CB 0.669 39.130 38.487 -0.044 0.000 1.188 84 N HN 0.511 nan 8.380 nan 0.000 0.512 85 S N 0.416 116.085 115.700 -0.051 0.000 2.400 85 S HA -0.171 4.301 4.470 0.003 0.000 0.232 85 S C 1.189 175.775 174.600 -0.023 0.000 1.025 85 S CA 1.387 59.564 58.200 -0.039 0.000 0.993 85 S CB -0.349 62.843 63.200 -0.013 0.000 0.808 85 S HN 0.638 nan 8.310 nan 0.000 0.478 86 N N 0.131 118.833 118.700 0.004 0.000 2.322 86 N HA 0.245 4.986 4.740 0.003 0.000 0.194 86 N C 0.898 176.471 175.510 0.105 0.000 1.126 86 N CA 0.755 53.831 53.050 0.045 0.000 0.845 86 N CB -0.132 38.397 38.487 0.070 0.000 0.976 86 N HN 0.322 nan 8.380 nan 0.000 0.475 87 G N -0.456 108.372 108.800 0.046 0.000 2.175 87 G HA2 -0.293 3.669 3.960 0.003 0.000 0.244 87 G HA3 -0.293 3.669 3.960 0.003 0.000 0.244 87 G C 0.029 174.956 174.900 0.045 0.000 0.982 87 G CA 0.277 45.419 45.100 0.070 0.000 0.641 87 G HN 0.813 nan 8.290 nan 0.000 0.527 88 S N -0.196 115.459 115.700 -0.074 0.000 2.584 88 S HA 0.699 5.170 4.470 0.003 0.000 0.273 88 S C 0.401 174.871 174.600 -0.217 0.000 1.311 88 S CA -0.115 57.851 58.200 -0.390 0.000 1.034 88 S CB 1.808 64.856 63.200 -0.253 0.000 0.939 88 S HN 0.725 nan 8.310 nan 0.000 0.513 89 M N 2.181 121.666 119.600 -0.193 0.000 2.233 89 M HA 0.351 4.833 4.480 0.003 0.000 0.355 89 M C -0.385 175.866 176.300 -0.082 0.000 1.191 89 M CA -0.418 54.848 55.300 -0.057 0.000 1.101 89 M CB 0.724 33.356 32.600 0.053 0.000 1.592 89 M HN 0.724 nan 8.290 nan 0.000 0.461 90 K N 2.472 122.805 120.400 -0.111 0.000 2.237 90 K HA 0.516 4.837 4.320 0.003 0.000 0.270 90 K C -1.352 175.170 176.600 -0.131 0.000 1.015 90 K CA -0.385 55.784 56.287 -0.196 0.000 0.949 90 K CB 1.561 33.773 32.500 -0.480 0.000 0.976 90 K HN 0.543 nan 8.250 nan 0.000 0.472 91 V N 3.626 123.465 119.914 -0.125 0.000 2.817 91 V HA 0.186 4.308 4.120 0.003 0.000 0.303 91 V C -1.362 174.665 176.094 -0.111 0.000 1.151 91 V CA -0.593 61.655 62.300 -0.086 0.000 0.929 91 V CB 1.633 33.441 31.823 -0.024 0.000 1.030 91 V HN 0.977 nan 8.190 nan 0.000 0.427 92 N N 3.995 122.598 118.700 -0.162 0.000 2.671 92 N HA -0.186 4.555 4.740 0.003 0.000 0.261 92 N C -0.643 174.772 175.510 -0.158 0.000 1.053 92 N CA 1.872 54.828 53.050 -0.157 0.000 0.732 92 N CB -0.538 37.936 38.487 -0.022 0.000 0.887 92 N HN 1.111 nan 8.380 nan 0.000 0.546 93 Q N -1.058 118.501 119.800 -0.402 0.000 2.776 93 Q HA 0.382 4.724 4.340 0.003 0.000 0.289 93 Q C -1.532 174.429 176.000 -0.065 0.000 0.912 93 Q CA -1.034 54.718 55.803 -0.085 0.000 0.789 93 Q CB 0.330 29.097 28.738 0.049 0.000 1.498 93 Q HN 0.215 nan 8.270 nan 0.000 0.408 94 W N 1.746 123.225 121.300 0.298 0.000 2.496 94 W HA 0.697 5.359 4.660 0.003 0.000 0.327 94 W C -0.583 176.255 176.519 0.532 0.000 1.086 94 W CA -0.134 57.454 57.345 0.405 0.000 1.222 94 W CB 1.336 30.937 29.460 0.235 0.000 1.304 94 W HN 0.589 nan 8.180 nan 0.000 0.547 95 F N 0.127 120.410 119.950 0.556 0.000 2.662 95 F HA 0.541 5.070 4.527 0.002 0.000 0.312 95 F C -1.255 174.561 175.800 0.026 0.000 1.113 95 F CA -1.885 56.258 58.000 0.238 0.000 0.951 95 F CB 1.437 40.422 39.000 -0.025 0.000 1.344 95 F HN 0.289 nan 8.300 nan 0.000 0.462 96 Q N 1.722 121.342 119.800 -0.299 0.000 2.340 96 Q HA 0.762 5.103 4.340 0.003 0.000 0.268 96 Q C -2.132 173.740 176.000 -0.214 0.000 1.031 96 Q CA -0.922 54.501 55.803 -0.634 0.000 0.804 96 Q CB 2.540 30.540 28.738 -1.229 0.000 1.286 96 Q HN 0.770 nan 8.270 nan 0.000 0.448 97 V N 2.276 122.162 119.914 -0.046 0.000 2.569 97 V HA 0.521 4.643 4.120 0.003 0.000 0.301 97 V C 0.534 176.692 176.094 0.108 0.000 1.044 97 V CA -0.081 62.262 62.300 0.072 0.000 0.874 97 V CB 1.444 33.358 31.823 0.152 0.000 1.002 97 V HN 1.040 nan 8.190 nan 0.000 0.424 98 G N 3.093 111.919 108.800 0.043 0.000 2.273 98 G HA2 0.099 4.061 3.960 0.003 0.000 0.280 98 G HA3 0.099 4.061 3.960 0.003 0.000 0.280 98 G C 1.248 176.142 174.900 -0.010 0.000 1.047 98 G CA 0.971 46.094 45.100 0.039 0.000 0.869 98 G HN 2.408 nan 8.290 nan 0.000 0.502 99 G N -1.507 107.244 108.800 -0.081 0.000 2.284 99 G HA2 -0.279 3.683 3.960 0.003 0.000 0.247 99 G HA3 -0.279 3.683 3.960 0.003 0.000 0.247 99 G C 0.458 175.230 174.900 -0.213 0.000 1.012 99 G CA 1.190 46.216 45.100 -0.122 0.000 0.618 99 G HN 1.102 nan 8.290 nan 0.000 0.521 100 K N -0.314 119.961 120.400 -0.208 0.000 2.143 100 K HA 0.501 4.823 4.320 0.003 0.000 0.272 100 K C -0.606 175.668 176.600 -0.544 0.000 1.001 100 K CA -0.772 55.340 56.287 -0.291 0.000 0.915 100 K CB 0.917 33.266 32.500 -0.252 0.000 1.047 100 K HN 0.221 nan 8.250 nan 0.000 0.458 101 W N 2.271 123.414 121.300 -0.262 0.000 2.365 101 W HA 0.304 4.965 4.660 0.002 0.000 0.316 101 W C -0.448 175.831 176.519 -0.401 0.000 1.164 101 W CA -0.038 57.218 57.345 -0.148 0.000 1.204 101 W CB 0.531 30.080 29.460 0.149 0.000 1.213 101 W HN 0.445 nan 8.180 nan 0.000 0.539 102 Y N 1.596 121.989 120.300 0.154 0.000 2.545 102 Y HA 0.441 4.992 4.550 0.003 0.000 0.348 102 Y C -1.070 174.670 175.900 -0.266 0.000 1.002 102 Y CA -1.643 56.360 58.100 -0.161 0.000 1.039 102 Y CB 1.826 39.928 38.460 -0.597 0.000 1.271 102 Y HN 0.313 nan 8.280 nan 0.000 0.467 103 Y N 2.450 122.558 120.300 -0.320 0.000 2.373 103 Y HA 0.643 5.194 4.550 0.002 0.000 0.336 103 Y C -1.164 174.675 175.900 -0.101 0.000 0.979 103 Y CA -1.209 56.553 58.100 -0.562 0.000 1.080 103 Y CB 1.256 38.798 38.460 -1.530 0.000 1.190 103 Y HN 0.454 nan 8.280 nan 0.000 0.446 104 V N 3.564 123.183 119.914 -0.490 0.000 2.630 104 V HA 0.636 4.758 4.120 0.003 0.000 0.305 104 V C -0.438 175.285 176.094 -0.619 0.000 1.046 104 V CA -0.834 61.284 62.300 -0.304 0.000 0.934 104 V CB 1.372 33.175 31.823 -0.033 0.000 1.003 104 V HN 0.888 nan 8.190 nan 0.000 0.451 105 N N 1.627 120.195 118.700 -0.219 0.000 2.514 105 N HA 0.220 4.962 4.740 0.003 0.000 0.299 105 N C 1.175 176.641 175.510 -0.073 0.000 1.292 105 N CA 0.141 53.135 53.050 -0.093 0.000 0.963 105 N CB -0.215 38.304 38.487 0.054 0.000 1.124 105 N HN 0.850 nan 8.380 nan 0.000 0.580 106 T N -4.181 110.367 114.554 -0.010 0.000 3.051 106 T HA -0.016 4.335 4.350 0.003 0.000 0.269 106 T C 1.016 175.715 174.700 -0.001 0.000 1.127 106 T CA 0.845 62.946 62.100 0.001 0.000 1.107 106 T CB -0.595 68.288 68.868 0.025 0.000 0.898 106 T HN 0.384 nan 8.240 nan 0.000 0.517 107 S N 0.204 115.896 115.700 -0.013 0.000 2.577 107 S HA 0.472 4.944 4.470 0.003 0.000 0.219 107 S C 1.783 176.368 174.600 -0.025 0.000 0.962 107 S CA 0.111 58.283 58.200 -0.047 0.000 0.921 107 S CB -0.197 62.975 63.200 -0.046 0.000 0.789 107 S HN 0.925 nan 8.310 nan 0.000 0.497 108 G N 2.709 111.515 108.800 0.009 0.000 2.189 108 G HA2 -0.307 3.655 3.960 0.003 0.000 0.267 108 G HA3 -0.307 3.655 3.960 0.003 0.000 0.267 108 G C -0.085 174.907 174.900 0.153 0.000 0.975 108 G CA 0.486 45.642 45.100 0.093 0.000 0.644 108 G HN 0.687 nan 8.290 nan 0.000 0.537 109 E N 0.588 120.798 120.200 0.017 0.000 2.289 109 E HA 0.540 4.892 4.350 0.003 0.000 0.278 109 E C 0.226 176.780 176.600 -0.077 0.000 1.032 109 E CA -1.063 55.199 56.400 -0.232 0.000 0.854 109 E CB 1.651 31.225 29.700 -0.210 0.000 1.046 109 E HN 0.381 nan 8.360 nan 0.000 0.409 110 L N 3.199 124.405 121.223 -0.029 0.000 2.462 110 L HA 0.216 4.557 4.340 0.003 0.000 0.272 110 L C -0.185 176.746 176.870 0.101 0.000 1.166 110 L CA 0.220 55.138 54.840 0.130 0.000 0.880 110 L CB 0.459 42.676 42.059 0.263 0.000 1.142 110 L HN 0.732 nan 8.230 nan 0.000 0.473 111 A N 5.859 128.756 122.820 0.127 0.000 2.524 111 A HA 0.513 4.834 4.320 0.003 0.000 0.250 111 A C -0.319 177.326 177.584 0.102 0.000 1.078 111 A CA 0.297 52.403 52.037 0.114 0.000 0.761 111 A CB -0.394 18.683 19.000 0.128 0.000 1.012 111 A HN 1.150 nan 8.150 nan 0.000 0.500 112 V N 0.560 120.525 119.914 0.085 0.000 2.925 112 V HA 0.581 4.703 4.120 0.003 0.000 0.311 112 V C -0.055 176.080 176.094 0.069 0.000 1.104 112 V CA -1.223 61.126 62.300 0.082 0.000 0.954 112 V CB 1.700 33.577 31.823 0.090 0.000 1.022 112 V HN 0.930 nan 8.190 nan 0.000 0.427 113 N N 0.625 119.366 118.700 0.068 0.000 2.705 113 N HA -0.171 4.571 4.740 0.003 0.000 0.255 113 N C -0.012 175.531 175.510 0.056 0.000 1.008 113 N CA 1.579 54.663 53.050 0.058 0.000 0.742 113 N CB -0.797 37.718 38.487 0.048 0.000 0.906 113 N HN 1.180 nan 8.380 nan 0.000 0.541 114 T N -1.973 112.622 114.554 0.068 0.000 2.653 114 T HA 0.496 4.848 4.350 0.003 0.000 0.306 114 T C -1.534 173.213 174.700 0.078 0.000 1.426 114 T CA -0.114 62.022 62.100 0.059 0.000 1.008 114 T CB 1.808 70.704 68.868 0.047 0.000 1.692 114 T HN 0.136 nan 8.240 nan 0.000 0.483 115 S N 1.215 116.951 115.700 0.060 0.000 2.502 115 S HA 0.749 5.221 4.470 0.003 0.000 0.304 115 S C -1.319 173.310 174.600 0.048 0.000 1.097 115 S CA -0.718 57.528 58.200 0.075 0.000 1.045 115 S CB 0.497 63.727 63.200 0.050 0.000 1.019 115 S HN 0.517 nan 8.310 nan 0.000 0.481 116 I N 4.173 124.800 120.570 0.095 0.000 2.411 116 I HA 0.349 4.520 4.170 0.003 0.000 0.284 116 I C -0.318 175.895 176.117 0.159 0.000 1.012 116 I CA -0.099 61.206 61.300 0.009 0.000 1.119 116 I CB 1.126 38.970 38.000 -0.261 0.000 1.261 116 I HN 0.797 nan 8.210 nan 0.000 0.448 117 D N 5.354 125.792 120.400 0.063 0.000 2.751 117 D HA -0.208 4.433 4.640 0.003 0.000 0.233 117 D C 1.276 177.599 176.300 0.039 0.000 1.149 117 D CA 1.508 55.559 54.000 0.084 0.000 0.682 117 D CB -0.936 39.955 40.800 0.151 0.000 1.068 117 D HN 1.121 nan 8.370 nan 0.000 0.429 118 G N -1.389 107.403 108.800 -0.013 0.000 2.176 118 G HA2 -0.375 3.587 3.960 0.003 0.000 0.253 118 G HA3 -0.375 3.587 3.960 0.003 0.000 0.253 118 G C 0.090 174.851 174.900 -0.232 0.000 0.979 118 G CA 0.263 45.282 45.100 -0.134 0.000 0.641 118 G HN 0.457 nan 8.290 nan 0.000 0.530 119 Y N 1.005 121.259 120.300 -0.076 0.000 2.365 119 Y HA 0.509 5.061 4.550 0.002 0.000 0.340 119 Y C 1.104 177.094 175.900 0.149 0.000 1.016 119 Y CA -0.531 57.517 58.100 -0.087 0.000 1.196 119 Y CB 0.788 39.011 38.460 -0.396 0.000 1.167 119 Y HN 0.201 nan 8.280 nan 0.000 0.509 120 R N 3.848 124.568 120.500 0.367 0.000 2.234 120 R HA 0.480 4.822 4.340 0.003 0.000 0.324 120 R C -1.173 175.344 176.300 0.362 0.000 1.054 120 R CA -0.576 55.696 56.100 0.288 0.000 0.912 120 R CB 0.413 30.826 30.300 0.189 0.000 1.030 120 R HN 0.598 nan 8.270 nan 0.000 0.455 121 V N 2.468 122.538 119.914 0.261 0.000 2.435 121 V HA 0.395 4.516 4.120 0.003 0.000 0.290 121 V C 0.143 176.316 176.094 0.132 0.000 1.030 121 V CA -1.360 61.076 62.300 0.227 0.000 0.881 121 V CB 1.400 33.351 31.823 0.213 0.000 0.983 121 V HN 0.725 nan 8.190 nan 0.000 0.445 122 N N 3.337 122.098 118.700 0.101 0.000 2.120 122 N HA -0.136 4.606 4.740 0.003 0.000 0.216 122 N C 1.259 176.798 175.510 0.047 0.000 1.303 122 N CA 0.960 54.042 53.050 0.053 0.000 0.874 122 N CB 0.224 38.725 38.487 0.024 0.000 1.066 122 N HN 0.997 nan 8.380 nan 0.000 0.442 123 D N -0.812 119.606 120.400 0.030 0.000 2.264 123 D HA -0.166 4.476 4.640 0.003 0.000 0.208 123 D C -0.084 176.228 176.300 0.020 0.000 0.966 123 D CA 0.946 54.967 54.000 0.035 0.000 0.864 123 D CB -0.349 40.469 40.800 0.031 0.000 0.933 123 D HN 0.618 nan 8.370 nan 0.000 0.499 124 N N -0.793 117.887 118.700 -0.033 0.000 2.458 124 N HA 0.293 5.034 4.740 0.003 0.000 0.274 124 N C 1.181 176.625 175.510 -0.110 0.000 1.242 124 N CA -0.073 52.884 53.050 -0.155 0.000 0.904 124 N CB 0.591 38.916 38.487 -0.270 0.000 1.206 124 N HN 0.167 nan 8.380 nan 0.000 0.510 125 G N -0.417 108.392 108.800 0.015 0.000 2.196 125 G HA2 -0.382 3.580 3.960 0.003 0.000 0.268 125 G HA3 -0.382 3.580 3.960 0.003 0.000 0.268 125 G C -0.181 174.818 174.900 0.164 0.000 0.975 125 G CA 0.417 45.592 45.100 0.125 0.000 0.648 125 G HN 0.609 nan 8.290 nan 0.000 0.538 126 E N -0.479 119.752 120.200 0.051 0.000 2.316 126 E HA 0.314 4.666 4.350 0.003 0.000 0.275 126 E C 0.285 176.954 176.600 0.115 0.000 1.029 126 E CA -1.092 55.240 56.400 -0.112 0.000 0.871 126 E CB 0.281 29.908 29.700 -0.121 0.000 1.022 126 E HN 0.312 nan 8.360 nan 0.000 0.418 127 W N 6.773 128.082 121.300 0.016 0.000 2.381 127 W HA 0.285 4.947 4.660 0.002 0.000 0.321 127 W C -1.071 175.484 176.519 0.060 0.000 1.407 127 W CA -0.353 57.072 57.345 0.132 0.000 1.274 127 W CB -0.194 29.378 29.460 0.187 0.000 1.310 127 W HN 0.252 nan 8.180 nan 0.000 0.551 128 V N 2.313 122.210 119.914 -0.028 0.000 3.165 128 V HA 1.073 5.194 4.120 0.003 0.000 0.309 128 V C -0.361 175.657 176.094 -0.126 0.000 1.267 128 V CA -0.706 61.452 62.300 -0.236 0.000 1.067 128 V CB 0.636 32.400 31.823 -0.099 0.000 1.082 128 V HN 1.072 nan 8.190 nan 0.000 0.451 129 R N 0.000 120.418 120.500 -0.137 0.000 2.786 129 R HA 0.000 4.342 4.340 0.003 0.000 0.208 129 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 129 R CB 0.000 30.308 30.300 0.013 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535