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 1t2j_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPGGSLRL ScAASGFTFS NSAMSWVRQA PGKGLEWVSS DATA SEQUENCE IGSGGNTYSA DSVKGRFTIS RDNAKNSLYL QLRAEDTAVY YcARDWYGMX DATA SEQUENCE DVWGQGTTVT VSS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.912 176.000 -0.147 0.000 1.003 1 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 V N 2.307 121.989 119.914 -0.388 0.000 2.617 2 V HA 0.120 4.240 4.120 -0.001 0.000 0.304 2 V C 0.211 175.970 176.094 -0.558 0.000 1.040 2 V CA 0.901 62.791 62.300 -0.683 0.000 1.149 2 V CB 0.962 31.792 31.823 -1.656 0.000 0.914 2 V HN 0.344 nan 8.190 nan 0.000 0.487 3 Q N 4.888 124.548 119.800 -0.233 0.000 2.372 3 Q HA 0.740 5.080 4.340 -0.001 0.000 0.273 3 Q C -1.426 174.581 176.000 0.013 0.000 1.078 3 Q CA -0.734 55.036 55.803 -0.055 0.000 0.806 3 Q CB 2.936 31.672 28.738 -0.002 0.000 1.332 3 Q HN 0.591 nan 8.270 nan 0.000 0.435 4 L N 1.980 123.259 121.223 0.094 0.000 2.464 4 L HA 0.531 4.871 4.340 -0.001 0.000 0.266 4 L C -1.120 175.813 176.870 0.107 0.000 0.965 4 L CA -0.787 54.114 54.840 0.101 0.000 0.833 4 L CB 2.284 44.433 42.059 0.149 0.000 1.296 4 L HN 0.479 nan 8.230 nan 0.000 0.405 5 Q N 2.068 121.900 119.800 0.054 0.000 2.305 5 Q HA 0.443 4.783 4.340 -0.001 0.000 0.271 5 Q C -1.402 174.634 176.000 0.060 0.000 1.046 5 Q CA -0.550 55.295 55.803 0.069 0.000 0.798 5 Q CB 2.293 31.065 28.738 0.057 0.000 1.286 5 Q HN 0.473 nan 8.270 nan 0.000 0.435 6 E N 0.876 121.136 120.200 0.099 0.000 2.313 6 E HA 0.757 5.107 4.350 -0.001 0.000 0.272 6 E C -0.758 175.904 176.600 0.102 0.000 1.038 6 E CA -0.178 56.311 56.400 0.150 0.000 0.863 6 E CB 1.534 31.360 29.700 0.210 0.000 1.060 6 E HN 0.572 nan 8.360 nan 0.000 0.402 7 S N -0.080 115.685 115.700 0.109 0.000 2.671 7 S HA 0.744 5.213 4.470 -0.001 0.000 0.277 7 S C 0.437 175.053 174.600 0.026 0.000 1.165 7 S CA -0.475 57.756 58.200 0.052 0.000 0.822 7 S CB 1.817 65.040 63.200 0.039 0.000 1.150 7 S HN 0.782 nan 8.310 nan 0.000 0.479 8 G N -0.280 108.512 108.800 -0.012 0.000 2.201 8 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.212 8 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.212 8 G C 0.455 175.293 174.900 -0.102 0.000 0.994 8 G CA -0.016 45.054 45.100 -0.051 0.000 0.644 8 G HN 1.126 nan 8.290 nan 0.000 0.508 9 G N -0.408 108.334 108.800 -0.097 0.000 2.611 9 G HA2 0.763 4.722 3.960 -0.001 0.000 0.273 9 G HA3 0.763 4.722 3.960 -0.001 0.000 0.273 9 G C 0.618 175.469 174.900 -0.082 0.000 1.305 9 G CA 0.851 45.879 45.100 -0.120 0.000 1.010 9 G HN 1.768 nan 8.290 nan 0.000 0.509 10 G N -2.055 106.700 108.800 -0.074 0.000 2.343 10 G HA2 0.450 4.410 3.960 -0.001 0.000 0.289 10 G HA3 0.450 4.410 3.960 -0.001 0.000 0.289 10 G C -1.775 173.100 174.900 -0.043 0.000 1.295 10 G CA -0.615 44.456 45.100 -0.049 0.000 0.869 10 G HN 1.067 nan 8.290 nan 0.000 0.522 11 L N 0.524 121.729 121.223 -0.030 0.000 2.290 11 L HA 0.780 5.120 4.340 -0.001 0.000 0.284 11 L C -0.189 176.664 176.870 -0.029 0.000 1.078 11 L CA -0.275 54.552 54.840 -0.022 0.000 0.815 11 L CB 1.139 43.191 42.059 -0.013 0.000 1.162 11 L HN 0.537 nan 8.230 nan 0.000 0.435 12 V N 4.092 123.990 119.914 -0.027 0.000 3.007 12 V HA 0.441 4.561 4.120 -0.001 0.000 0.311 12 V C -0.537 175.546 176.094 -0.017 0.000 1.120 12 V CA -0.931 61.350 62.300 -0.032 0.000 0.980 12 V CB 2.263 34.053 31.823 -0.055 0.000 1.033 12 V HN 0.651 nan 8.190 nan 0.000 0.429 13 Q N 2.368 122.159 119.800 -0.016 0.000 2.306 13 Q HA 0.353 4.693 4.340 -0.001 0.000 0.241 13 Q C -2.443 173.556 176.000 -0.002 0.000 0.948 13 Q CA -1.819 53.979 55.803 -0.007 0.000 0.886 13 Q CB 0.967 29.700 28.738 -0.008 0.000 1.227 13 Q HN 0.398 nan 8.270 nan 0.000 0.457 14 P HA -0.034 nan 4.420 nan 0.000 0.265 14 P C 0.567 177.873 177.300 0.009 0.000 1.187 14 P CA 1.092 64.199 63.100 0.012 0.000 0.766 14 P CB 0.336 32.043 31.700 0.013 0.000 0.820 15 G N 1.407 110.216 108.800 0.015 0.000 2.205 15 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.261 15 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.261 15 G C 0.681 175.583 174.900 0.004 0.000 0.980 15 G CA -0.028 45.079 45.100 0.012 0.000 0.632 15 G HN 0.896 nan 8.290 nan 0.000 0.533 16 G N -0.177 108.620 108.800 -0.005 0.000 2.621 16 G HA2 0.656 4.615 3.960 -0.001 0.000 0.271 16 G HA3 0.656 4.615 3.960 -0.001 0.000 0.271 16 G C 0.346 175.225 174.900 -0.035 0.000 1.236 16 G CA 0.946 46.032 45.100 -0.022 0.000 0.958 16 G HN 1.692 nan 8.290 nan 0.000 0.512 17 S N -1.298 114.366 115.700 -0.061 0.000 2.568 17 S HA 0.814 5.284 4.470 -0.001 0.000 0.293 17 S C -0.859 173.661 174.600 -0.133 0.000 1.089 17 S CA -0.826 57.316 58.200 -0.097 0.000 0.945 17 S CB 1.969 65.120 63.200 -0.081 0.000 1.077 17 S HN 0.543 nan 8.310 nan 0.000 0.485 18 L N 0.828 121.929 121.223 -0.202 0.000 2.469 18 L HA 0.636 4.975 4.340 -0.001 0.000 0.256 18 L C -0.598 176.114 176.870 -0.264 0.000 1.006 18 L CA -0.768 53.941 54.840 -0.218 0.000 0.832 18 L CB 2.608 44.508 42.059 -0.266 0.000 1.421 18 L HN 0.791 nan 8.230 nan 0.000 0.410 19 R N 2.125 122.499 120.500 -0.211 0.000 2.439 19 R HA 0.652 4.991 4.340 -0.001 0.000 0.310 19 R C -1.556 174.638 176.300 -0.177 0.000 0.955 19 R CA -0.569 55.411 56.100 -0.200 0.000 0.853 19 R CB 1.260 31.487 30.300 -0.121 0.000 1.171 19 R HN 0.553 nan 8.270 nan 0.000 0.449 20 L N 2.286 123.343 121.223 -0.276 0.000 2.379 20 L HA 0.472 4.812 4.340 -0.001 0.000 0.269 20 L C 0.060 176.977 176.870 0.078 0.000 1.084 20 L CA -0.634 54.075 54.840 -0.219 0.000 0.802 20 L CB 1.880 43.576 42.059 -0.605 0.000 1.175 20 L HN 0.624 nan 8.230 nan 0.000 0.448 21 S N 0.229 116.044 115.700 0.191 0.000 2.600 21 S HA 0.539 5.009 4.470 -0.001 0.000 0.300 21 S C -1.187 173.557 174.600 0.239 0.000 1.087 21 S CA -0.559 57.758 58.200 0.195 0.000 0.965 21 S CB 2.146 65.421 63.200 0.124 0.000 1.089 21 S HN 0.721 nan 8.310 nan 0.000 0.496 22 c N 2.712 121.325 118.600 0.022 0.000 2.505 22 c HA 0.809 5.379 4.570 -0.001 0.000 0.342 22 c C -0.180 173.793 174.090 -0.195 0.000 1.121 22 c CA -0.463 55.830 56.329 -0.060 0.000 1.306 22 c CB -0.790 41.580 42.510 -0.232 0.000 1.897 22 c HN 0.963 nan 8.230 nan 0.000 0.446 23 A N 4.673 127.404 122.820 -0.149 0.000 2.289 23 A HA 0.817 5.137 4.320 -0.001 0.000 0.298 23 A C 0.201 177.669 177.584 -0.192 0.000 1.208 23 A CA 0.161 52.070 52.037 -0.213 0.000 0.845 23 A CB 0.599 19.518 19.000 -0.134 0.000 1.125 23 A HN 1.909 nan 8.150 nan 0.000 0.517 24 A N 2.527 125.147 122.820 -0.333 0.000 2.330 24 A HA 0.843 5.162 4.320 -0.001 0.000 0.327 24 A C 0.222 177.626 177.584 -0.300 0.000 1.155 24 A CA 0.136 52.028 52.037 -0.242 0.000 0.803 24 A CB 0.844 19.683 19.000 -0.269 0.000 1.208 24 A HN 2.007 nan 8.150 nan 0.000 0.477 25 S N 0.238 115.838 115.700 -0.167 0.000 2.671 25 S HA 0.771 5.241 4.470 -0.001 0.000 0.277 25 S C 0.482 175.040 174.600 -0.070 0.000 1.165 25 S CA 0.096 58.181 58.200 -0.192 0.000 0.822 25 S CB 1.082 64.205 63.200 -0.128 0.000 1.150 25 S HN 2.594 nan 8.310 nan 0.000 0.479 26 G N -0.035 108.717 108.800 -0.081 0.000 2.159 26 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.256 26 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.256 26 G C -0.177 174.788 174.900 0.108 0.000 0.977 26 G CA 0.610 45.708 45.100 -0.004 0.000 0.652 26 G HN 1.943 nan 8.290 nan 0.000 0.531 27 F N -2.607 117.271 119.950 -0.120 0.000 2.741 27 F HA 0.721 5.248 4.527 0.000 0.000 0.313 27 F C -0.158 175.620 175.800 -0.037 0.000 1.153 27 F CA -0.895 57.049 58.000 -0.093 0.000 0.931 27 F CB 0.625 39.545 39.000 -0.133 0.000 1.335 27 F HN -0.029 nan 8.300 nan 0.000 0.460 28 T N 3.065 117.605 114.554 -0.024 0.000 2.992 28 T HA 0.107 4.457 4.350 -0.001 0.000 0.299 28 T C 0.561 175.170 174.700 -0.152 0.000 1.027 28 T CA -0.059 61.977 62.100 -0.107 0.000 1.001 28 T CB -0.282 68.579 68.868 -0.013 0.000 1.005 28 T HN 0.587 nan 8.240 nan 0.000 0.599 29 F N 3.702 123.303 119.950 -0.580 0.000 2.091 29 F HA -0.219 4.307 4.527 -0.003 0.000 0.299 29 F C 2.486 178.184 175.800 -0.170 0.000 1.103 29 F CA 2.113 59.811 58.000 -0.504 0.000 1.228 29 F CB -0.437 38.251 39.000 -0.520 0.000 0.984 29 F HN 0.562 nan 8.300 nan 0.000 0.477 30 S N -0.375 115.265 115.700 -0.101 0.000 2.469 30 S HA -0.172 4.297 4.470 -0.001 0.000 0.238 30 S C 1.431 175.937 174.600 -0.156 0.000 0.998 30 S CA 1.288 59.403 58.200 -0.142 0.000 0.957 30 S CB -0.619 62.571 63.200 -0.018 0.000 0.764 30 S HN 0.469 nan 8.310 nan 0.000 0.514 31 N N 0.865 119.495 118.700 -0.116 0.000 2.280 31 N HA 0.238 4.977 4.740 -0.001 0.000 0.192 31 N C -0.281 175.168 175.510 -0.102 0.000 1.109 31 N CA 0.134 53.139 53.050 -0.075 0.000 0.855 31 N CB 0.701 39.176 38.487 -0.019 0.000 0.974 31 N HN 0.369 nan 8.380 nan 0.000 0.482 32 S N -0.024 115.576 115.700 -0.166 0.000 2.454 32 S HA 0.726 5.195 4.470 -0.001 0.000 0.306 32 S C -0.242 174.121 174.600 -0.393 0.000 1.100 32 S CA -0.758 57.325 58.200 -0.196 0.000 1.087 32 S CB 0.988 64.199 63.200 0.017 0.000 1.019 32 S HN 0.259 nan 8.310 nan 0.000 0.480 33 A N 5.330 127.822 122.820 -0.546 0.000 2.386 33 A HA 0.674 4.994 4.320 -0.001 0.000 0.248 33 A C -0.086 177.150 177.584 -0.579 0.000 1.082 33 A CA -0.180 51.345 52.037 -0.854 0.000 0.789 33 A CB 0.187 18.024 19.000 -1.938 0.000 1.025 33 A HN 0.796 nan 8.150 nan 0.000 0.490 34 M N 0.672 120.004 119.600 -0.448 0.000 2.631 34 M HA 0.564 5.043 4.480 -0.001 0.000 0.288 34 M C -0.243 175.995 176.300 -0.103 0.000 1.260 34 M CA -0.361 54.794 55.300 -0.242 0.000 0.842 34 M CB 1.843 34.321 32.600 -0.203 0.000 1.743 34 M HN 1.005 nan 8.290 nan 0.000 0.461 35 S N -0.651 115.007 115.700 -0.070 0.000 2.625 35 S HA 0.815 5.284 4.470 -0.001 0.000 0.271 35 S C -2.120 172.434 174.600 -0.077 0.000 1.161 35 S CA -0.893 57.367 58.200 0.099 0.000 0.820 35 S CB 1.793 65.210 63.200 0.363 0.000 1.137 35 S HN 0.701 nan 8.310 nan 0.000 0.470 36 W N 0.155 121.539 121.300 0.139 0.000 2.761 36 W HA 0.765 5.424 4.660 -0.001 0.000 0.340 36 W C -0.921 175.650 176.519 0.086 0.000 1.072 36 W CA -0.551 56.875 57.345 0.134 0.000 1.215 36 W CB 2.092 31.630 29.460 0.130 0.000 1.420 36 W HN 0.643 nan 8.180 nan 0.000 0.519 37 V N 2.467 122.636 119.914 0.425 0.000 3.078 37 V HA 0.665 4.784 4.120 -0.001 0.000 0.311 37 V C -0.537 175.692 176.094 0.225 0.000 1.138 37 V CA -1.421 61.050 62.300 0.285 0.000 1.007 37 V CB 2.296 34.290 31.823 0.284 0.000 1.045 37 V HN 0.604 nan 8.190 nan 0.000 0.432 38 R N 2.006 122.533 120.500 0.046 0.000 2.771 38 R HA 0.829 5.168 4.340 -0.001 0.000 0.274 38 R C -1.344 174.938 176.300 -0.032 0.000 0.987 38 R CA -0.910 55.079 56.100 -0.185 0.000 0.908 38 R CB 2.454 32.270 30.300 -0.807 0.000 1.213 38 R HN 0.675 nan 8.270 nan 0.000 0.468 39 Q N 1.803 121.606 119.800 0.005 0.000 2.263 39 Q HA 0.572 4.911 4.340 -0.001 0.000 0.266 39 Q C -1.743 174.279 176.000 0.037 0.000 1.002 39 Q CA -0.636 55.203 55.803 0.061 0.000 0.790 39 Q CB 2.434 31.261 28.738 0.147 0.000 1.272 39 Q HN 0.848 nan 8.270 nan 0.000 0.435 40 A N 3.665 126.499 122.820 0.023 0.000 2.303 40 A HA 0.846 5.165 4.320 -0.001 0.000 0.317 40 A C -2.180 175.429 177.584 0.041 0.000 1.149 40 A CA -0.802 51.254 52.037 0.032 0.000 0.822 40 A CB 0.490 19.506 19.000 0.028 0.000 1.131 40 A HN 0.726 nan 8.150 nan 0.000 0.493 41 P HA 0.398 nan 4.420 nan 0.000 0.263 41 P C 1.188 178.507 177.300 0.032 0.000 1.195 41 P CA 1.103 64.228 63.100 0.040 0.000 0.762 41 P CB 0.065 nan 31.700 nan 0.000 0.799 42 G N 2.194 111.011 108.800 0.029 0.000 2.302 42 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.263 42 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.263 42 G C 0.622 175.535 174.900 0.021 0.000 0.995 42 G CA 1.034 46.147 45.100 0.022 0.000 0.622 42 G HN 0.778 nan 8.290 nan 0.000 0.538 43 K N 0.543 120.958 120.400 0.025 0.000 2.098 43 K HA 0.592 4.912 4.320 -0.001 0.000 0.244 43 K C 1.123 177.738 176.600 0.025 0.000 1.014 43 K CA 0.245 56.547 56.287 0.024 0.000 0.917 43 K CB 0.741 33.256 32.500 0.024 0.000 1.072 43 K HN 0.352 nan 8.250 nan 0.000 0.477 44 G N 0.106 108.922 108.800 0.026 0.000 2.531 44 G HA2 0.380 4.340 3.960 -0.001 0.000 0.313 44 G HA3 0.380 4.340 3.960 -0.001 0.000 0.313 44 G C -0.653 174.268 174.900 0.037 0.000 1.238 44 G CA -0.883 44.233 45.100 0.027 0.000 0.994 44 G HN 0.401 nan 8.290 nan 0.000 0.493 45 L N 0.084 121.330 121.223 0.039 0.000 2.490 45 L HA 0.212 4.551 4.340 -0.001 0.000 0.274 45 L C 0.555 177.476 176.870 0.084 0.000 1.201 45 L CA 0.408 55.283 54.840 0.058 0.000 0.869 45 L CB 0.769 42.857 42.059 0.048 0.000 1.123 45 L HN 0.569 nan 8.230 nan 0.000 0.484 46 E N 3.282 123.542 120.200 0.100 0.000 2.244 46 E HA 0.101 4.450 4.350 -0.001 0.000 0.260 46 E C -1.321 175.402 176.600 0.205 0.000 0.884 46 E CA -0.842 55.640 56.400 0.137 0.000 0.777 46 E CB 0.998 30.745 29.700 0.078 0.000 1.197 46 E HN 0.470 nan 8.360 nan 0.000 0.416 47 W N 5.693 127.056 121.300 0.105 0.000 2.223 47 W HA 0.109 4.766 4.660 -0.004 0.000 0.334 47 W C -0.332 176.291 176.519 0.175 0.000 1.334 47 W CA 0.135 57.572 57.345 0.154 0.000 1.246 47 W CB 0.873 30.426 29.460 0.155 0.000 1.184 47 W HN 0.393 nan 8.180 nan 0.000 0.563 48 V N 3.717 123.248 119.914 -0.639 0.000 2.743 48 V HA 0.172 4.292 4.120 -0.001 0.000 0.237 48 V C 0.488 175.976 176.094 -1.011 0.000 1.113 48 V CA 1.229 63.207 62.300 -0.536 0.000 1.141 48 V CB -0.028 31.795 31.823 0.001 0.000 0.873 48 V HN 0.652 nan 8.190 nan 0.000 0.486 49 S N -0.415 114.700 115.700 -0.974 0.000 2.567 49 S HA 0.673 5.143 4.470 -0.001 0.000 0.270 49 S C -0.832 173.881 174.600 0.189 0.000 1.152 49 S CA -0.089 57.871 58.200 -0.399 0.000 0.835 49 S CB 2.109 65.322 63.200 0.021 0.000 1.115 49 S HN 0.634 nan 8.310 nan 0.000 0.459 50 S N 1.063 117.110 115.700 0.580 0.000 2.618 50 S HA 0.911 5.381 4.470 -0.001 0.000 0.277 50 S C -0.600 174.326 174.600 0.543 0.000 1.138 50 S CA -0.671 57.908 58.200 0.631 0.000 0.844 50 S CB 1.625 65.354 63.200 0.883 0.000 1.127 50 S HN 1.296 nan 8.310 nan 0.000 0.474 51 I N -0.916 119.850 120.570 0.326 0.000 3.784 51 I HA 0.627 4.796 4.170 -0.001 0.000 0.282 51 I C 1.184 177.270 176.117 -0.051 0.000 1.135 51 I CA -0.763 60.666 61.300 0.215 0.000 1.237 51 I CB 0.752 38.833 38.000 0.136 0.000 1.324 51 I HN 0.808 nan 8.210 nan 0.000 0.437 52 G N -0.079 108.586 108.800 -0.225 0.000 2.411 52 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.213 52 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.213 52 G C 1.440 176.252 174.900 -0.147 0.000 1.166 52 G CA 0.979 45.940 45.100 -0.231 0.000 0.802 52 G HN 0.626 nan 8.290 nan 0.000 0.533 53 S N -0.543 115.124 115.700 -0.055 0.000 2.470 53 S HA 0.340 4.809 4.470 -0.001 0.000 0.225 53 S C 1.924 176.528 174.600 0.008 0.000 1.006 53 S CA 1.185 59.377 58.200 -0.014 0.000 0.934 53 S CB -0.054 63.156 63.200 0.016 0.000 0.778 53 S HN 1.571 nan 8.310 nan 0.000 0.517 54 G N 0.054 108.863 108.800 0.015 0.000 2.175 54 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.244 54 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.244 54 G C 0.892 175.824 174.900 0.053 0.000 0.982 54 G CA 0.113 45.239 45.100 0.042 0.000 0.641 54 G HN 1.033 nan 8.290 nan 0.000 0.527 55 G N -0.474 108.361 108.800 0.059 0.000 2.534 55 G HA2 0.276 4.235 3.960 -0.001 0.000 0.217 55 G HA3 0.276 4.235 3.960 -0.001 0.000 0.217 55 G C 0.426 175.355 174.900 0.048 0.000 1.128 55 G CA 1.123 46.256 45.100 0.055 0.000 0.784 55 G HN 0.608 nan 8.290 nan 0.000 0.542 56 N N -0.792 117.951 118.700 0.072 0.000 2.336 56 N HA 0.521 5.261 4.740 -0.001 0.000 0.290 56 N C -0.707 174.776 175.510 -0.044 0.000 1.058 56 N CA -0.497 52.543 53.050 -0.016 0.000 0.865 56 N CB 2.295 40.830 38.487 0.079 0.000 1.581 56 N HN 0.109 nan 8.380 nan 0.000 0.480 57 T N -1.498 112.904 114.554 -0.253 0.000 2.916 57 T HA 0.728 5.078 4.350 -0.001 0.000 0.292 57 T C -1.453 172.948 174.700 -0.499 0.000 1.055 57 T CA -0.555 61.454 62.100 -0.152 0.000 1.009 57 T CB 1.084 69.974 68.868 0.037 0.000 1.118 57 T HN 0.314 nan 8.240 nan 0.000 0.497 58 Y N -0.356 120.126 120.300 0.303 0.000 2.504 58 Y HA 0.666 5.215 4.550 -0.001 0.000 0.344 58 Y C -0.048 176.060 175.900 0.347 0.000 1.023 58 Y CA -0.898 57.411 58.100 0.348 0.000 1.020 58 Y CB 2.794 41.521 38.460 0.445 0.000 1.282 58 Y HN 0.873 nan 8.280 nan 0.000 0.454 59 S N 0.955 116.888 115.700 0.388 0.000 2.548 59 S HA 0.826 5.295 4.470 -0.001 0.000 0.286 59 S C -0.563 174.127 174.600 0.151 0.000 1.098 59 S CA -0.981 57.282 58.200 0.106 0.000 0.930 59 S CB 1.813 65.042 63.200 0.049 0.000 1.070 59 S HN 0.845 nan 8.310 nan 0.000 0.480 60 A N 1.109 123.870 122.820 -0.098 0.000 2.425 60 A HA 0.301 4.621 4.320 -0.001 0.000 0.242 60 A C 0.741 178.374 177.584 0.081 0.000 1.077 60 A CA -0.207 51.912 52.037 0.137 0.000 0.781 60 A CB -0.134 18.881 19.000 0.026 0.000 1.020 60 A HN 0.826 nan 8.150 nan 0.000 0.494 61 D N 0.775 121.247 120.400 0.120 0.000 2.182 61 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 61 D C 2.225 178.521 176.300 -0.007 0.000 0.986 61 D CA 2.103 56.139 54.000 0.058 0.000 0.847 61 D CB -0.184 40.658 40.800 0.069 0.000 0.942 61 D HN 0.648 nan 8.370 nan 0.000 0.467 62 S N -0.452 115.231 115.700 -0.029 0.000 2.481 62 S HA -0.055 4.414 4.470 -0.001 0.000 0.231 62 S C 1.814 176.287 174.600 -0.213 0.000 0.996 62 S CA 0.897 59.044 58.200 -0.088 0.000 0.942 62 S CB 0.019 63.178 63.200 -0.068 0.000 0.768 62 S HN 0.257 nan 8.310 nan 0.000 0.520 63 V N -1.783 117.974 119.914 -0.262 0.000 3.451 63 V HA 0.342 4.461 4.120 -0.001 0.000 0.288 63 V C 0.333 176.254 176.094 -0.288 0.000 1.502 63 V CA -0.596 61.396 62.300 -0.514 0.000 1.026 63 V CB -0.612 30.749 31.823 -0.770 0.000 0.840 63 V HN 0.453 nan 8.190 nan 0.000 0.437 64 K N 1.737 122.061 120.400 -0.127 0.000 2.489 64 K HA 0.401 4.721 4.320 -0.001 0.000 0.278 64 K C 1.115 177.694 176.600 -0.034 0.000 1.000 64 K CA 0.760 57.023 56.287 -0.039 0.000 1.012 64 K CB 0.279 32.786 32.500 0.012 0.000 0.903 64 K HN 1.008 nan 8.250 nan 0.000 0.485 65 G N 2.603 111.404 108.800 0.002 0.000 2.184 65 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.264 65 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.264 65 G C 0.887 175.799 174.900 0.020 0.000 0.975 65 G CA 0.546 45.652 45.100 0.011 0.000 0.642 65 G HN 0.740 nan 8.290 nan 0.000 0.536 66 R N -1.655 118.857 120.500 0.021 0.000 2.350 66 R HA 0.342 4.682 4.340 -0.001 0.000 0.199 66 R C -0.066 176.445 176.300 0.351 0.000 0.876 66 R CA 0.118 56.282 56.100 0.108 0.000 1.062 66 R CB 0.488 30.794 30.300 0.010 0.000 1.263 66 R HN 0.233 nan 8.270 nan 0.000 0.641 67 F N 1.400 121.323 119.950 -0.046 0.000 2.427 67 F HA 0.383 4.909 4.527 -0.001 0.000 0.346 67 F C 0.020 175.789 175.800 -0.051 0.000 1.120 67 F CA -1.091 56.864 58.000 -0.075 0.000 1.033 67 F CB 1.926 40.870 39.000 -0.094 0.000 1.126 67 F HN -0.290 nan 8.300 nan 0.000 0.462 68 T N 5.396 120.017 114.554 0.111 0.000 2.809 68 T HA 0.428 4.778 4.350 -0.001 0.000 0.296 68 T C 0.069 174.815 174.700 0.076 0.000 1.015 68 T CA -0.359 61.787 62.100 0.077 0.000 0.954 68 T CB 0.884 69.779 68.868 0.044 0.000 0.950 68 T HN 0.459 nan 8.240 nan 0.000 0.450 69 I N 3.881 124.533 120.570 0.137 0.000 2.638 69 I HA 0.498 4.668 4.170 -0.001 0.000 0.286 69 I C 0.299 176.544 176.117 0.213 0.000 1.088 69 I CA 0.429 61.865 61.300 0.226 0.000 1.397 69 I CB 0.532 38.719 38.000 0.312 0.000 1.414 69 I HN 0.789 nan 8.210 nan 0.000 0.566 70 S N 6.881 122.754 115.700 0.288 0.000 2.643 70 S HA 0.729 5.198 4.470 -0.001 0.000 0.270 70 S C -1.018 173.804 174.600 0.371 0.000 1.166 70 S CA -1.082 57.278 58.200 0.268 0.000 0.815 70 S CB 2.086 65.412 63.200 0.209 0.000 1.139 70 S HN 0.872 nan 8.310 nan 0.000 0.472 71 R N -0.047 120.653 120.500 0.332 0.000 2.739 71 R HA 0.685 5.024 4.340 -0.001 0.000 0.271 71 R C -2.283 174.234 176.300 0.362 0.000 1.010 71 R CA -0.702 55.624 56.100 0.376 0.000 0.897 71 R CB 1.514 31.987 30.300 0.289 0.000 1.236 71 R HN 0.598 nan 8.270 nan 0.000 0.466 72 D N 1.096 121.728 120.400 0.385 0.000 2.454 72 D HA 0.223 4.863 4.640 -0.001 0.000 0.247 72 D C -0.327 176.115 176.300 0.236 0.000 1.129 72 D CA -0.542 53.623 54.000 0.276 0.000 0.877 72 D CB 1.185 42.168 40.800 0.306 0.000 1.082 72 D HN 0.515 nan 8.370 nan 0.000 0.537 73 N N 2.193 121.035 118.700 0.236 0.000 2.309 73 N HA -0.097 4.643 4.740 -0.001 0.000 0.182 73 N C 1.570 177.153 175.510 0.121 0.000 1.018 73 N CA 0.962 54.164 53.050 0.254 0.000 0.876 73 N CB 0.059 38.639 38.487 0.154 0.000 0.972 73 N HN 0.544 nan 8.380 nan 0.000 0.434 74 A N 0.814 123.676 122.820 0.070 0.000 2.015 74 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 74 A C 1.719 179.293 177.584 -0.016 0.000 1.163 74 A CA 1.171 53.222 52.037 0.023 0.000 0.646 74 A CB 0.038 19.051 19.000 0.021 0.000 0.806 74 A HN 0.106 nan 8.150 nan 0.000 0.448 75 K N -0.614 119.770 120.400 -0.028 0.000 2.399 75 K HA 0.128 4.447 4.320 -0.001 0.000 0.204 75 K C -0.566 175.893 176.600 -0.236 0.000 1.023 75 K CA 0.127 56.363 56.287 -0.085 0.000 1.127 75 K CB -0.061 32.425 32.500 -0.023 0.000 0.856 75 K HN 0.604 nan 8.250 nan 0.000 0.514 76 N N 1.157 119.651 118.700 -0.345 0.000 2.725 76 N HA -0.155 4.585 4.740 -0.001 0.000 0.251 76 N C -1.149 173.625 175.510 -1.226 0.000 1.031 76 N CA 0.553 53.083 53.050 -0.867 0.000 0.720 76 N CB -0.816 37.323 38.487 -0.580 0.000 0.930 76 N HN 0.011 nan 8.380 nan 0.000 0.543 77 S N -0.032 115.071 115.700 -0.995 0.000 2.547 77 S HA 0.666 5.135 4.470 -0.001 0.000 0.281 77 S C -0.905 173.382 174.600 -0.523 0.000 1.118 77 S CA -0.749 57.006 58.200 -0.743 0.000 0.947 77 S CB 2.094 64.988 63.200 -0.511 0.000 1.053 77 S HN 0.309 nan 8.310 nan 0.000 0.482 78 L N 3.495 124.463 121.223 -0.424 0.000 2.325 78 L HA 0.743 5.083 4.340 -0.001 0.000 0.278 78 L C -1.853 174.871 176.870 -0.243 0.000 1.023 78 L CA -0.180 54.600 54.840 -0.100 0.000 0.811 78 L CB 0.811 42.894 42.059 0.041 0.000 1.249 78 L HN 0.659 nan 8.230 nan 0.000 0.431 79 Y N 4.113 124.673 120.300 0.433 0.000 2.545 79 Y HA 0.702 5.253 4.550 0.002 0.000 0.348 79 Y C -1.010 175.070 175.900 0.300 0.000 1.002 79 Y CA -0.889 57.417 58.100 0.344 0.000 1.039 79 Y CB 1.977 40.520 38.460 0.139 0.000 1.271 79 Y HN 0.477 nan 8.280 nan 0.000 0.467 80 L N 2.655 123.879 121.223 0.001 0.000 2.457 80 L HA 0.498 4.838 4.340 -0.001 0.000 0.266 80 L C -0.917 175.733 176.870 -0.367 0.000 0.979 80 L CA -0.558 54.035 54.840 -0.411 0.000 0.857 80 L CB 1.373 42.658 42.059 -1.290 0.000 1.213 80 L HN 0.685 nan 8.230 nan 0.000 0.418 81 Q N 3.944 123.615 119.800 -0.216 0.000 2.260 81 Q HA 0.827 5.167 4.340 -0.001 0.000 0.242 81 Q C -1.735 174.069 176.000 -0.326 0.000 0.932 81 Q CA 0.106 55.775 55.803 -0.224 0.000 0.891 81 Q CB 1.292 29.963 28.738 -0.112 0.000 1.222 81 Q HN 0.727 nan 8.270 nan 0.000 0.453 82 L N 2.439 123.715 121.223 0.089 0.000 2.643 82 L HA 0.544 4.884 4.340 -0.001 0.000 0.256 82 L C -0.986 175.932 176.870 0.081 0.000 0.931 82 L CA -0.603 54.309 54.840 0.118 0.000 0.895 82 L CB 2.336 44.427 42.059 0.054 0.000 1.430 82 L HN 0.672 nan 8.230 nan 0.000 0.419 83 R N 0.596 121.154 120.500 0.096 0.000 2.854 83 R HA 0.675 5.014 4.340 -0.001 0.000 0.271 83 R C 0.718 177.057 176.300 0.064 0.000 0.996 83 R CA -0.224 55.912 56.100 0.059 0.000 0.961 83 R CB 1.688 32.011 30.300 0.039 0.000 1.182 83 R HN 0.745 nan 8.270 nan 0.000 0.479 84 A N 1.475 124.322 122.820 0.045 0.000 1.927 84 A HA -0.269 4.050 4.320 -0.001 0.000 0.220 84 A C 1.702 179.319 177.584 0.056 0.000 1.185 84 A CA 2.218 54.282 52.037 0.045 0.000 0.639 84 A CB -0.702 18.317 19.000 0.031 0.000 0.820 84 A HN 0.906 nan 8.150 nan 0.000 0.451 85 E N -0.743 119.486 120.200 0.050 0.000 2.478 85 E HA -0.123 4.227 4.350 -0.001 0.000 0.198 85 E C 0.270 176.919 176.600 0.081 0.000 1.046 85 E CA 0.897 57.327 56.400 0.049 0.000 0.870 85 E CB -0.202 29.513 29.700 0.026 0.000 0.818 85 E HN 0.508 nan 8.360 nan 0.000 0.527 86 D N 1.178 121.656 120.400 0.130 0.000 2.349 86 D HA -0.014 4.626 4.640 -0.001 0.000 0.215 86 D C -0.001 176.466 176.300 0.278 0.000 1.016 86 D CA 0.441 54.594 54.000 0.255 0.000 0.870 86 D CB 0.120 41.140 40.800 0.367 0.000 0.917 86 D HN 0.058 nan 8.370 nan 0.000 0.524 87 T N 1.475 116.130 114.554 0.168 0.000 2.867 87 T HA 0.419 4.768 4.350 -0.001 0.000 0.297 87 T C 0.221 175.006 174.700 0.141 0.000 0.989 87 T CA 0.153 62.342 62.100 0.149 0.000 1.159 87 T CB 0.724 69.644 68.868 0.088 0.000 0.928 87 T HN 0.187 nan 8.240 nan 0.000 0.538 88 A N 3.044 125.971 122.820 0.177 0.000 2.489 88 A HA 0.522 4.842 4.320 -0.001 0.000 0.293 88 A C -1.099 176.550 177.584 0.109 0.000 1.004 88 A CA -0.879 51.199 52.037 0.069 0.000 0.626 88 A CB 0.573 19.508 19.000 -0.109 0.000 1.345 88 A HN 0.569 nan 8.150 nan 0.000 0.447 89 V N 1.223 121.144 119.914 0.012 0.000 2.498 89 V HA 0.431 4.550 4.120 -0.001 0.000 0.279 89 V C -0.830 175.159 176.094 -0.174 0.000 1.048 89 V CA 0.107 62.382 62.300 -0.043 0.000 0.967 89 V CB 0.402 32.170 31.823 -0.093 0.000 0.988 89 V HN 0.647 nan 8.190 nan 0.000 0.473 90 Y N 4.187 124.365 120.300 -0.204 0.000 2.360 90 Y HA 0.644 5.193 4.550 -0.001 0.000 0.337 90 Y C -0.344 175.494 175.900 -0.104 0.000 1.039 90 Y CA -0.683 57.404 58.100 -0.022 0.000 1.109 90 Y CB 1.482 39.943 38.460 0.001 0.000 1.201 90 Y HN 0.532 nan 8.280 nan 0.000 0.458 91 Y N 1.317 121.877 120.300 0.434 0.000 2.462 91 Y HA 0.535 5.083 4.550 -0.004 0.000 0.346 91 Y C 0.097 176.131 175.900 0.223 0.000 0.976 91 Y CA -1.400 56.881 58.100 0.302 0.000 1.044 91 Y CB 1.344 39.899 38.460 0.158 0.000 1.230 91 Y HN 0.743 nan 8.280 nan 0.000 0.455 92 c N 0.590 119.214 118.600 0.041 0.000 2.335 92 c HA 1.011 5.580 4.570 -0.001 0.000 0.363 92 c C 0.071 174.117 174.090 -0.074 0.000 1.198 92 c CA -0.648 55.424 56.329 -0.427 0.000 2.279 92 c CB 0.458 42.373 42.510 -0.992 0.000 2.334 92 c HN 1.027 nan 8.230 nan 0.000 0.559 93 A N 1.381 124.133 122.820 -0.115 0.000 2.549 93 A HA 0.809 5.129 4.320 -0.001 0.000 0.297 93 A C -0.084 177.486 177.584 -0.024 0.000 1.061 93 A CA -0.899 51.151 52.037 0.021 0.000 0.690 93 A CB 0.949 19.998 19.000 0.082 0.000 1.287 93 A HN 1.071 nan 8.150 nan 0.000 0.402 94 R N 0.923 121.416 120.500 -0.013 0.000 3.534 94 R HA 0.406 4.745 4.340 -0.001 0.000 0.312 94 R C -0.755 175.456 176.300 -0.148 0.000 1.419 94 R CA -0.117 55.910 56.100 -0.121 0.000 1.262 94 R CB -0.213 29.872 30.300 -0.358 0.000 1.437 94 R HN 0.650 nan 8.270 nan 0.000 0.627 95 D N -1.425 118.903 120.400 -0.120 0.000 2.664 95 D HA 0.049 4.689 4.640 -0.001 0.000 0.292 95 D C -0.168 175.999 176.300 -0.222 0.000 1.214 95 D CA -1.055 52.854 54.000 -0.151 0.000 0.932 95 D CB -0.128 40.703 40.800 0.052 0.000 1.420 95 D HN 0.098 nan 8.370 nan 0.000 0.471 96 W N -0.941 120.141 121.300 -0.363 0.000 2.518 96 W HA 0.064 4.723 4.660 -0.000 0.000 0.273 96 W C 1.265 177.482 176.519 -0.503 0.000 1.247 96 W CA 0.213 57.215 57.345 -0.572 0.000 1.288 96 W CB -0.168 28.553 29.460 -1.233 0.000 1.107 96 W HN 0.374 nan 8.180 nan 0.000 0.586 97 Y N -0.023 120.416 120.300 0.232 0.000 2.468 97 Y HA 0.349 4.897 4.550 -0.003 0.000 0.268 97 Y C 1.884 177.903 175.900 0.198 0.000 1.177 97 Y CA 0.136 58.275 58.100 0.066 0.000 1.265 97 Y CB -0.273 38.186 38.460 -0.002 0.000 1.103 97 Y HN -0.010 nan 8.280 nan 0.000 0.522 98 G N 0.964 109.995 108.800 0.385 0.000 2.249 98 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.273 98 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.273 98 G C -0.151 174.877 174.900 0.213 0.000 1.036 98 G CA 0.520 45.826 45.100 0.343 0.000 0.824 98 G HN 0.367 nan 8.290 nan 0.000 0.504 102 V N 2.930 122.788 119.914 -0.092 0.000 2.398 102 V HA 0.443 4.563 4.120 -0.001 0.000 0.286 102 V C 0.197 176.168 176.094 -0.204 0.000 1.026 102 V CA -0.341 61.932 62.300 -0.044 0.000 0.868 102 V CB 1.669 33.417 31.823 -0.125 0.000 0.982 102 V HN 0.492 nan 8.190 nan 0.000 0.443 103 W N 2.526 123.822 121.300 -0.006 0.000 2.741 103 W HA 0.492 5.157 4.660 0.010 0.000 0.317 103 W C 1.180 177.731 176.519 0.052 0.000 1.029 103 W CA 0.150 57.499 57.345 0.007 0.000 1.511 103 W CB 0.462 29.917 29.460 -0.008 0.000 1.025 103 W HN 0.688 nan 8.180 nan 0.000 0.554 104 G N -0.108 108.867 108.800 0.293 0.000 2.552 104 G HA2 0.282 4.242 3.960 -0.001 0.000 0.318 104 G HA3 0.282 4.242 3.960 -0.001 0.000 0.318 104 G C 0.430 175.504 174.900 0.291 0.000 1.240 104 G CA -0.246 45.008 45.100 0.258 0.000 1.002 104 G HN -0.175 nan 8.290 nan 0.000 0.493 105 Q N -0.528 119.409 119.800 0.227 0.000 2.425 105 Q HA 0.219 4.559 4.340 -0.001 0.000 0.204 105 Q C 1.273 177.381 176.000 0.180 0.000 0.933 105 Q CA 0.743 56.682 55.803 0.226 0.000 0.939 105 Q CB 0.332 29.148 28.738 0.130 0.000 1.044 105 Q HN 1.197 nan 8.270 nan 0.000 0.513 106 G N 0.610 109.434 108.800 0.040 0.000 2.746 106 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.685 106 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.685 106 G C -0.774 174.042 174.900 -0.141 0.000 1.350 106 G CA -0.151 44.721 45.100 -0.380 0.000 0.837 106 G HN 0.137 nan 8.290 nan 0.000 0.564 107 T N -0.013 114.468 114.554 -0.123 0.000 2.921 107 T HA 0.682 5.032 4.350 -0.001 0.000 0.297 107 T C 0.191 174.887 174.700 -0.006 0.000 1.013 107 T CA 0.487 62.571 62.100 -0.028 0.000 0.990 107 T CB 1.283 70.161 68.868 0.016 0.000 1.023 107 T HN 0.983 nan 8.240 nan 0.000 0.447 108 T N 3.776 118.328 114.554 -0.003 0.000 2.856 108 T HA 0.532 4.882 4.350 -0.001 0.000 0.292 108 T C -0.361 174.351 174.700 0.020 0.000 0.980 108 T CA -0.392 61.728 62.100 0.032 0.000 1.091 108 T CB 0.922 69.802 68.868 0.020 0.000 0.936 108 T HN 0.449 nan 8.240 nan 0.000 0.503 109 V N 4.017 123.975 119.914 0.073 0.000 2.378 109 V HA 0.459 4.578 4.120 -0.001 0.000 0.288 109 V C 0.074 176.201 176.094 0.056 0.000 1.016 109 V CA -0.641 61.660 62.300 0.001 0.000 0.840 109 V CB 1.819 33.576 31.823 -0.109 0.000 0.994 109 V HN 0.966 nan 8.190 nan 0.000 0.431 110 T N 4.381 118.946 114.554 0.019 0.000 2.840 110 T HA 0.438 4.787 4.350 -0.001 0.000 0.287 110 T C -0.335 174.375 174.700 0.017 0.000 0.991 110 T CA -0.355 61.763 62.100 0.031 0.000 0.964 110 T CB 1.616 70.498 68.868 0.023 0.000 0.954 110 T HN 0.293 nan 8.240 nan 0.000 0.438 111 V N 4.525 124.457 119.914 0.030 0.000 2.432 111 V HA 0.334 4.454 4.120 -0.001 0.000 0.271 111 V C 0.916 177.021 176.094 0.018 0.000 1.046 111 V CA -0.617 61.697 62.300 0.022 0.000 0.945 111 V CB 0.886 32.731 31.823 0.038 0.000 0.992 111 V HN 1.064 nan 8.190 nan 0.000 0.471 112 S N 4.654 120.360 115.700 0.009 0.000 2.603 112 S HA 0.512 4.982 4.470 -0.001 0.000 0.268 112 S C 0.168 174.773 174.600 0.010 0.000 1.317 112 S CA -0.572 57.633 58.200 0.008 0.000 1.012 112 S CB 1.271 64.473 63.200 0.002 0.000 0.926 112 S HN 0.618 nan 8.310 nan 0.000 0.539 113 S N 0.000 115.706 115.700 0.009 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 113 S CA 0.000 58.206 58.200 0.009 0.000 1.107 113 S CB 0.000 63.206 63.200 0.011 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517