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 2jjv_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELQVIQPDKS ISVAAGESAT LHcTVTSLIP VGPIQWFRGA GPGRELIYNQ DATA SEQUENCE XXXHFPRVTT VSDLTKRNNM DFSIRISNIT PADAGTYYcV KFRKGSPDHV DATA SEQUENCE EFKSGAGTEL SVR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.653 176.600 0.088 0.000 1.382 3 E CA 0.000 56.446 56.400 0.076 0.000 0.976 3 E CB 0.000 29.735 29.700 0.058 0.000 0.812 4 L N 1.834 123.146 121.223 0.149 0.000 2.499 4 L HA 0.335 4.678 4.340 0.005 0.000 0.273 4 L C 0.291 177.221 176.870 0.101 0.000 1.195 4 L CA 0.220 55.153 54.840 0.155 0.000 0.882 4 L CB 0.597 42.819 42.059 0.271 0.000 1.133 4 L HN 0.751 nan 8.230 nan 0.000 0.483 5 Q N 3.600 123.444 119.800 0.074 0.000 2.306 5 Q HA 0.482 4.825 4.340 0.005 0.000 0.265 5 Q C -1.257 174.774 176.000 0.052 0.000 1.022 5 Q CA -0.912 54.918 55.803 0.044 0.000 0.853 5 Q CB 2.908 31.668 28.738 0.037 0.000 1.327 5 Q HN 0.463 nan 8.270 nan 0.000 0.449 6 V N 3.827 123.757 119.914 0.028 0.000 2.334 6 V HA 0.390 4.513 4.120 0.005 0.000 0.281 6 V C -0.387 175.725 176.094 0.030 0.000 1.016 6 V CA -0.445 61.869 62.300 0.025 0.000 0.832 6 V CB 0.827 32.640 31.823 -0.016 0.000 0.999 6 V HN 0.612 nan 8.190 nan 0.000 0.439 7 I N 4.876 125.480 120.570 0.057 0.000 2.328 7 I HA 0.401 4.575 4.170 0.005 0.000 0.287 7 I C 0.060 176.229 176.117 0.087 0.000 1.012 7 I CA -0.240 61.098 61.300 0.062 0.000 1.195 7 I CB 1.205 39.243 38.000 0.064 0.000 1.350 7 I HN 0.567 nan 8.210 nan 0.000 0.464 8 Q N 7.953 127.802 119.800 0.081 0.000 2.466 8 Q HA 0.264 4.607 4.340 0.005 0.000 0.242 8 Q C -1.604 174.457 176.000 0.102 0.000 1.046 8 Q CA -1.719 54.159 55.803 0.125 0.000 0.841 8 Q CB 1.734 30.542 28.738 0.118 0.000 1.193 8 Q HN 0.448 nan 8.270 nan 0.000 0.508 9 P HA -0.118 nan 4.420 nan 0.000 0.219 9 P C -0.338 176.996 177.300 0.056 0.000 1.150 9 P CA 0.943 64.076 63.100 0.055 0.000 0.814 9 P CB 0.328 32.039 31.700 0.019 0.000 0.787 10 D N 0.574 121.028 120.400 0.089 0.000 2.325 10 D HA 0.077 4.720 4.640 0.005 0.000 0.251 10 D C 1.073 177.411 176.300 0.063 0.000 1.196 10 D CA -0.056 53.991 54.000 0.077 0.000 0.866 10 D CB 1.288 42.155 40.800 0.113 0.000 1.101 10 D HN 0.078 nan 8.370 nan 0.000 0.476 11 K N 0.680 121.104 120.400 0.041 0.000 2.097 11 K HA -0.056 4.267 4.320 0.005 0.000 0.205 11 K C 0.809 177.426 176.600 0.028 0.000 1.050 11 K CA 0.695 57.000 56.287 0.030 0.000 0.938 11 K CB 0.145 32.658 32.500 0.023 0.000 0.718 11 K HN 0.458 nan 8.250 nan 0.000 0.442 12 S N -0.132 115.587 115.700 0.030 0.000 2.570 12 S HA 0.613 5.086 4.470 0.005 0.000 0.270 12 S C -0.847 173.767 174.600 0.023 0.000 1.149 12 S CA -1.276 56.941 58.200 0.028 0.000 0.837 12 S CB 1.380 64.593 63.200 0.023 0.000 1.124 12 S HN 0.240 nan 8.310 nan 0.000 0.465 13 I N -1.501 119.077 120.570 0.013 0.000 2.865 13 I HA 0.876 5.049 4.170 0.005 0.000 0.302 13 I C -0.799 175.313 176.117 -0.009 0.000 1.140 13 I CA -0.741 60.557 61.300 -0.002 0.000 1.021 13 I CB 2.218 40.205 38.000 -0.021 0.000 1.233 13 I HN 0.622 nan 8.210 nan 0.000 0.427 14 S N 3.538 119.231 115.700 -0.012 0.000 2.552 14 S HA 0.785 5.258 4.470 0.005 0.000 0.314 14 S C -0.957 173.630 174.600 -0.022 0.000 1.099 14 S CA -0.402 57.791 58.200 -0.012 0.000 1.070 14 S CB 1.294 64.492 63.200 -0.004 0.000 0.998 14 S HN 0.513 nan 8.310 nan 0.000 0.474 15 V N 3.727 123.625 119.914 -0.027 0.000 2.656 15 V HA 0.768 4.891 4.120 0.005 0.000 0.307 15 V C 0.365 176.443 176.094 -0.026 0.000 1.051 15 V CA -1.019 61.260 62.300 -0.037 0.000 0.893 15 V CB 1.620 33.407 31.823 -0.060 0.000 0.999 15 V HN 1.036 nan 8.190 nan 0.000 0.426 16 A N 3.117 125.923 122.820 -0.025 0.000 2.401 16 A HA 0.732 5.055 4.320 0.005 0.000 0.259 16 A C 0.754 178.325 177.584 -0.021 0.000 1.103 16 A CA 0.221 52.247 52.037 -0.019 0.000 0.789 16 A CB 0.321 19.311 19.000 -0.016 0.000 1.035 16 A HN 1.599 nan 8.150 nan 0.000 0.491 17 A N 1.586 124.397 122.820 -0.015 0.000 2.567 17 A HA 0.449 4.772 4.320 0.005 0.000 0.240 17 A C 1.660 179.234 177.584 -0.016 0.000 1.053 17 A CA 1.017 53.045 52.037 -0.014 0.000 0.755 17 A CB -0.695 18.300 19.000 -0.007 0.000 0.978 17 A HN 2.750 nan 8.150 nan 0.000 0.507 18 G N 1.583 110.371 108.800 -0.020 0.000 2.258 18 G HA2 -0.190 3.773 3.960 0.005 0.000 0.233 18 G HA3 -0.190 3.773 3.960 0.005 0.000 0.233 18 G C 0.159 175.042 174.900 -0.028 0.000 1.006 18 G CA 0.425 45.512 45.100 -0.021 0.000 0.620 18 G HN 0.856 nan 8.290 nan 0.000 0.511 19 E N 0.566 120.746 120.200 -0.034 0.000 2.322 19 E HA 0.600 4.953 4.350 0.005 0.000 0.257 19 E C -0.193 176.371 176.600 -0.060 0.000 1.155 19 E CA -0.238 56.136 56.400 -0.043 0.000 0.936 19 E CB 0.972 30.648 29.700 -0.040 0.000 1.130 19 E HN 0.186 nan 8.360 nan 0.000 0.465 20 S N 0.006 115.663 115.700 -0.072 0.000 2.578 20 S HA 0.510 4.983 4.470 0.005 0.000 0.283 20 S C -0.539 173.985 174.600 -0.126 0.000 1.195 20 S CA -0.794 57.346 58.200 -0.101 0.000 1.050 20 S CB 1.469 64.608 63.200 -0.101 0.000 1.012 20 S HN 0.549 nan 8.310 nan 0.000 0.511 21 A N 2.107 124.821 122.820 -0.178 0.000 2.318 21 A HA 0.658 4.981 4.320 0.005 0.000 0.324 21 A C -0.183 177.225 177.584 -0.294 0.000 1.170 21 A CA -0.643 51.259 52.037 -0.224 0.000 0.810 21 A CB 0.506 19.339 19.000 -0.277 0.000 1.198 21 A HN 0.626 nan 8.150 nan 0.000 0.484 22 T N 3.589 117.970 114.554 -0.288 0.000 2.756 22 T HA 0.493 4.846 4.350 0.005 0.000 0.290 22 T C -0.384 174.001 174.700 -0.525 0.000 0.985 22 T CA 0.032 61.885 62.100 -0.411 0.000 0.955 22 T CB 0.116 68.771 68.868 -0.355 0.000 0.930 22 T HN 0.445 nan 8.240 nan 0.000 0.451 23 L N 4.432 125.288 121.223 -0.611 0.000 2.280 23 L HA 0.441 4.784 4.340 0.005 0.000 0.287 23 L C -0.045 176.626 176.870 -0.332 0.000 1.023 23 L CA -0.844 53.688 54.840 -0.514 0.000 0.819 23 L CB 0.629 42.178 42.059 -0.851 0.000 1.212 23 L HN 0.677 nan 8.230 nan 0.000 0.420 24 H N 1.738 120.881 119.070 0.122 0.000 2.502 24 H HA 0.490 5.049 4.556 0.005 0.000 0.327 24 H C -0.569 174.985 175.328 0.378 0.000 1.099 24 H CA -0.129 56.042 56.048 0.205 0.000 1.323 24 H CB 1.699 31.524 29.762 0.106 0.000 1.450 24 H HN 0.542 nan 8.280 nan 0.000 0.502 25 c N 3.357 122.254 118.600 0.495 0.000 2.931 25 c HA 0.573 5.146 4.570 0.005 0.000 0.370 25 c C -0.800 173.481 174.090 0.318 0.000 1.071 25 c CA -0.313 56.237 56.329 0.367 0.000 1.266 25 c CB 0.019 42.721 42.510 0.319 0.000 1.691 25 c HN 1.025 nan 8.230 nan 0.000 0.511 26 T N 2.723 117.417 114.554 0.233 0.000 2.893 26 T HA 0.745 5.098 4.350 0.005 0.000 0.293 26 T C -0.252 174.576 174.700 0.213 0.000 1.027 26 T CA -0.440 61.796 62.100 0.227 0.000 0.988 26 T CB 1.187 70.138 68.868 0.138 0.000 1.043 26 T HN 1.709 nan 8.240 nan 0.000 0.461 27 V N 0.185 120.266 119.914 0.277 0.000 2.973 27 V HA 0.776 4.899 4.120 0.005 0.000 0.314 27 V C 0.996 177.180 176.094 0.150 0.000 1.066 27 V CA -0.140 62.280 62.300 0.199 0.000 1.021 27 V CB 1.150 33.110 31.823 0.228 0.000 1.076 27 V HN 1.176 nan 8.190 nan 0.000 0.462 28 T N -1.929 112.692 114.554 0.112 0.000 3.054 28 T HA 0.367 4.720 4.350 0.005 0.000 0.255 28 T C 0.569 175.318 174.700 0.082 0.000 1.035 28 T CA 0.487 62.639 62.100 0.086 0.000 0.941 28 T CB -0.029 68.880 68.868 0.068 0.000 1.026 28 T HN 1.016 nan 8.240 nan 0.000 0.533 29 S N -0.362 115.394 115.700 0.094 0.000 2.550 29 S HA 0.588 5.061 4.470 0.005 0.000 0.270 29 S C -0.248 174.400 174.600 0.079 0.000 1.145 29 S CA -0.812 57.433 58.200 0.075 0.000 0.852 29 S CB 1.167 64.404 63.200 0.062 0.000 1.119 29 S HN 0.270 nan 8.310 nan 0.000 0.465 30 L N 2.667 123.926 121.223 0.061 0.000 2.592 30 L HA 0.432 4.775 4.340 0.005 0.000 0.227 30 L C -0.369 176.502 176.870 0.002 0.000 1.127 30 L CA 0.253 55.125 54.840 0.053 0.000 0.884 30 L CB 0.077 42.171 42.059 0.058 0.000 1.065 30 L HN 0.434 nan 8.230 nan 0.000 0.457 31 I N 1.137 121.697 120.570 -0.016 0.000 2.465 31 I HA 0.388 4.561 4.170 0.005 0.000 0.291 31 I C -2.206 173.832 176.117 -0.132 0.000 1.014 31 I CA -2.313 58.948 61.300 -0.065 0.000 1.093 31 I CB 1.726 39.705 38.000 -0.036 0.000 1.267 31 I HN -0.180 nan 8.210 nan 0.000 0.431 32 P HA 0.186 nan 4.420 nan 0.000 0.274 32 P C -0.288 176.891 177.300 -0.201 0.000 1.237 32 P CA -0.270 62.661 63.100 -0.282 0.000 0.793 32 P CB 1.075 32.490 31.700 -0.475 0.000 0.977 33 V N 1.301 121.143 119.914 -0.119 0.000 2.655 33 V HA 0.525 4.648 4.120 0.005 0.000 0.300 33 V C 1.105 177.153 176.094 -0.076 0.000 1.044 33 V CA 1.387 63.646 62.300 -0.069 0.000 1.095 33 V CB -0.017 31.789 31.823 -0.029 0.000 0.952 33 V HN 1.110 nan 8.190 nan 0.000 0.485 34 G N 5.691 114.443 108.800 -0.080 0.000 2.347 34 G HA2 0.330 4.293 3.960 0.005 0.000 0.303 34 G HA3 0.330 4.293 3.960 0.005 0.000 0.303 34 G C -3.454 171.346 174.900 -0.166 0.000 1.481 34 G CA -0.765 44.258 45.100 -0.128 0.000 0.914 34 G HN 0.554 nan 8.290 nan 0.000 0.638 35 P HA 0.624 nan 4.420 nan 0.000 0.276 35 P C -0.735 176.476 177.300 -0.148 0.000 1.244 35 P CA -0.416 62.540 63.100 -0.240 0.000 0.801 35 P CB 1.352 32.828 31.700 -0.373 0.000 1.006 36 I N 1.453 121.888 120.570 -0.224 0.000 2.392 36 I HA 0.307 4.480 4.170 0.005 0.000 0.295 36 I C 0.669 176.753 176.117 -0.054 0.000 0.985 36 I CA 0.007 61.180 61.300 -0.212 0.000 1.221 36 I CB 1.110 38.718 38.000 -0.653 0.000 1.366 36 I HN 0.249 nan 8.210 nan 0.000 0.467 37 Q N 4.066 123.883 119.800 0.028 0.000 2.394 37 Q HA 0.441 4.784 4.340 0.005 0.000 0.273 37 Q C -1.735 174.231 176.000 -0.057 0.000 1.089 37 Q CA -0.788 54.995 55.803 -0.034 0.000 0.812 37 Q CB 2.501 31.116 28.738 -0.205 0.000 1.353 37 Q HN 0.492 nan 8.270 nan 0.000 0.438 38 W N 1.481 122.727 121.300 -0.089 0.000 2.520 38 W HA 0.543 5.207 4.660 0.006 0.000 0.323 38 W C -0.855 175.499 176.519 -0.274 0.000 1.062 38 W CA -0.171 57.176 57.345 0.005 0.000 1.215 38 W CB 0.928 30.475 29.460 0.146 0.000 1.340 38 W HN 0.459 nan 8.180 nan 0.000 0.516 39 F N 1.748 121.964 119.950 0.443 0.000 2.577 39 F HA 0.501 5.030 4.527 0.004 0.000 0.318 39 F C 0.251 176.182 175.800 0.218 0.000 1.065 39 F CA -1.465 56.701 58.000 0.276 0.000 0.929 39 F CB 1.713 40.826 39.000 0.187 0.000 1.237 39 F HN 0.054 nan 8.300 nan 0.000 0.468 40 R N 1.509 122.118 120.500 0.182 0.000 2.207 40 R HA 0.595 4.938 4.340 0.005 0.000 0.334 40 R C -0.221 176.109 176.300 0.051 0.000 1.013 40 R CA 0.055 56.050 56.100 -0.174 0.000 0.858 40 R CB 0.603 30.608 30.300 -0.492 0.000 1.094 40 R HN 0.961 nan 8.270 nan 0.000 0.457 41 G N 1.933 110.833 108.800 0.167 0.000 2.692 41 G HA2 -0.089 3.874 3.960 0.005 0.000 0.686 41 G HA3 -0.089 3.874 3.960 0.005 0.000 0.686 41 G C -0.242 174.650 174.900 -0.013 0.000 1.243 41 G CA -0.288 44.901 45.100 0.148 0.000 0.782 41 G HN 0.726 nan 8.290 nan 0.000 0.625 42 A N 0.766 123.456 122.820 -0.217 0.000 2.538 42 A HA 0.765 5.088 4.320 0.005 0.000 0.269 42 A C 1.399 178.819 177.584 -0.273 0.000 1.231 42 A CA 1.315 53.060 52.037 -0.487 0.000 0.948 42 A CB -0.054 18.457 19.000 -0.816 0.000 1.110 42 A HN 2.263 nan 8.150 nan 0.000 0.529 43 G N 0.191 108.895 108.800 -0.160 0.000 2.580 43 G HA2 0.434 4.397 3.960 0.005 0.000 0.278 43 G HA3 0.434 4.397 3.960 0.005 0.000 0.278 43 G C -0.860 173.964 174.900 -0.125 0.000 1.212 43 G CA -0.819 44.213 45.100 -0.115 0.000 0.939 43 G HN 0.081 nan 8.290 nan 0.000 0.513 44 P HA 0.015 nan 4.420 nan 0.000 0.226 44 P C 1.142 178.403 177.300 -0.066 0.000 1.153 44 P CA 1.265 64.315 63.100 -0.084 0.000 0.777 44 P CB 0.295 31.960 31.700 -0.058 0.000 0.794 45 G N 0.371 109.142 108.800 -0.049 0.000 3.690 45 G HA2 0.076 4.039 3.960 0.005 0.000 0.283 45 G HA3 0.076 4.039 3.960 0.005 0.000 0.283 45 G C 0.471 175.366 174.900 -0.009 0.000 1.057 45 G CA -0.524 44.564 45.100 -0.021 0.000 0.821 45 G HN 0.295 nan 8.290 nan 0.000 0.526 46 R N 0.462 120.934 120.500 -0.046 0.000 2.644 46 R HA 0.046 4.389 4.340 0.005 0.000 0.265 46 R C -0.939 175.432 176.300 0.119 0.000 0.985 46 R CA 0.404 56.499 56.100 -0.008 0.000 1.097 46 R CB 0.524 30.745 30.300 -0.132 0.000 0.931 46 R HN 0.172 nan 8.270 nan 0.000 0.419 47 E N 1.764 122.064 120.200 0.167 0.000 2.227 47 E HA 0.109 4.462 4.350 0.005 0.000 0.282 47 E C -0.607 176.174 176.600 0.302 0.000 1.015 47 E CA -0.932 55.575 56.400 0.177 0.000 0.823 47 E CB 1.310 31.044 29.700 0.056 0.000 1.081 47 E HN 0.337 nan 8.360 nan 0.000 0.396 48 L N 4.652 126.024 121.223 0.248 0.000 2.360 48 L HA 0.039 4.382 4.340 0.005 0.000 0.276 48 L C 0.241 176.979 176.870 -0.221 0.000 1.121 48 L CA 0.451 55.318 54.840 0.046 0.000 0.845 48 L CB 0.364 42.515 42.059 0.154 0.000 1.143 48 L HN 0.652 nan 8.230 nan 0.000 0.452 49 I N 5.020 125.471 120.570 -0.198 0.000 3.445 49 I HA 0.176 4.350 4.170 0.005 0.000 0.288 49 I C -0.441 175.650 176.117 -0.044 0.000 1.198 49 I CA 0.372 61.529 61.300 -0.238 0.000 1.417 49 I CB -0.411 37.653 38.000 0.108 0.000 1.205 49 I HN 0.598 nan 8.210 nan 0.000 0.448 50 Y N 1.091 121.414 120.300 0.037 0.000 2.480 50 Y HA 0.505 5.058 4.550 0.005 0.000 0.329 50 Y C -1.151 174.837 175.900 0.148 0.000 1.127 50 Y CA -1.347 56.880 58.100 0.212 0.000 1.037 50 Y CB 1.234 39.809 38.460 0.190 0.000 1.320 50 Y HN -0.025 nan 8.280 nan 0.000 0.446 51 N N 3.477 121.890 118.700 -0.478 0.000 2.235 51 N HA 0.344 5.087 4.740 0.005 0.000 0.293 51 N C -1.301 173.772 175.510 -0.728 0.000 1.083 51 N CA -0.538 52.234 53.050 -0.463 0.000 0.801 51 N CB 2.143 40.480 38.487 -0.250 0.000 1.559 51 N HN 0.824 nan 8.380 nan 0.000 0.472 57 F N 1.615 121.596 119.950 0.051 0.000 2.477 57 F HA 0.462 4.992 4.527 0.005 0.000 0.335 57 F C -1.647 174.190 175.800 0.061 0.000 1.130 57 F CA -1.872 56.166 58.000 0.064 0.000 0.948 57 F CB 2.335 41.392 39.000 0.094 0.000 1.154 57 F HN 0.516 nan 8.300 nan 0.000 0.439 58 P HA -0.112 nan 4.420 nan 0.000 0.216 58 P C 0.840 178.195 177.300 0.092 0.000 1.150 58 P CA 1.400 64.570 63.100 0.116 0.000 0.837 58 P CB 0.202 31.955 31.700 0.090 0.000 0.786 59 R N -1.116 119.441 120.500 0.095 0.000 2.334 59 R HA 0.212 4.555 4.340 0.005 0.000 0.216 59 R C -0.143 176.154 176.300 -0.005 0.000 0.905 59 R CA -0.031 56.087 56.100 0.031 0.000 1.064 59 R CB 0.293 30.600 30.300 0.012 0.000 1.046 59 R HN 0.070 nan 8.270 nan 0.000 0.508 60 V N 1.018 120.956 119.914 0.040 0.000 2.513 60 V HA 0.434 4.557 4.120 0.005 0.000 0.299 60 V C 0.187 176.243 176.094 -0.062 0.000 1.035 60 V CA -0.707 61.567 62.300 -0.043 0.000 0.889 60 V CB 1.770 33.611 31.823 0.030 0.000 0.988 60 V HN 0.270 nan 8.190 nan 0.000 0.440 61 T N -0.575 113.866 114.554 -0.189 0.000 2.883 61 T HA 0.613 4.966 4.350 0.005 0.000 0.296 61 T C -0.282 174.235 174.700 -0.305 0.000 1.117 61 T CA -0.636 61.358 62.100 -0.177 0.000 1.006 61 T CB 1.811 70.623 68.868 -0.093 0.000 1.191 61 T HN 0.769 nan 8.240 nan 0.000 0.508 62 T N -0.251 114.163 114.554 -0.234 0.000 2.889 62 T HA 0.423 4.776 4.350 0.005 0.000 0.291 62 T C 1.423 176.042 174.700 -0.134 0.000 0.995 62 T CA -0.700 61.277 62.100 -0.206 0.000 1.092 62 T CB 1.041 69.858 68.868 -0.084 0.000 0.954 62 T HN 0.440 nan 8.240 nan 0.000 0.506 63 V N 2.239 122.076 119.914 -0.129 0.000 2.358 63 V HA -0.047 4.076 4.120 0.005 0.000 0.246 63 V C 1.666 177.724 176.094 -0.060 0.000 1.047 63 V CA 1.443 63.689 62.300 -0.090 0.000 1.035 63 V CB -0.559 31.220 31.823 -0.074 0.000 0.658 63 V HN 0.955 nan 8.190 nan 0.000 0.452 64 S N -0.809 114.852 115.700 -0.064 0.000 2.745 64 S HA 0.357 4.830 4.470 0.005 0.000 0.292 64 S C -0.459 174.108 174.600 -0.055 0.000 1.133 64 S CA -0.480 57.682 58.200 -0.064 0.000 0.998 64 S CB 1.558 64.701 63.200 -0.095 0.000 1.087 64 S HN 0.542 nan 8.310 nan 0.000 0.551 65 D N 0.792 121.165 120.400 -0.046 0.000 2.339 65 D HA 0.226 4.869 4.640 0.005 0.000 0.241 65 D C 0.799 177.080 176.300 -0.031 0.000 1.183 65 D CA -0.149 53.837 54.000 -0.024 0.000 0.859 65 D CB 0.189 40.980 40.800 -0.016 0.000 1.067 65 D HN 0.347 nan 8.370 nan 0.000 0.484 66 L N 2.550 123.775 121.223 0.004 0.000 2.240 66 L HA 0.004 4.347 4.340 0.005 0.000 0.211 66 L C 1.593 178.490 176.870 0.045 0.000 1.106 66 L CA 0.776 55.632 54.840 0.026 0.000 0.793 66 L CB -0.653 41.486 42.059 0.133 0.000 0.927 66 L HN 0.532 nan 8.230 nan 0.000 0.446 67 T N -1.017 113.561 114.554 0.041 0.000 4.508 67 T HA 0.176 4.529 4.350 0.005 0.000 0.232 67 T C -0.032 174.680 174.700 0.021 0.000 1.027 67 T CA -0.291 61.831 62.100 0.036 0.000 0.999 67 T CB -0.436 68.452 68.868 0.033 0.000 1.402 67 T HN 0.209 nan 8.240 nan 0.000 1.003 68 K N 0.384 120.794 120.400 0.016 0.000 2.589 68 K HA 0.561 4.884 4.320 0.005 0.000 0.253 68 K C -0.089 176.516 176.600 0.009 0.000 0.974 68 K CA -0.626 55.664 56.287 0.005 0.000 0.835 68 K CB 1.342 33.836 32.500 -0.011 0.000 1.272 68 K HN 0.371 nan 8.250 nan 0.000 0.444 69 R N 1.861 122.369 120.500 0.014 0.000 2.570 69 R HA 0.281 4.624 4.340 0.005 0.000 0.277 69 R C 1.008 177.316 176.300 0.015 0.000 1.039 69 R CA 1.214 57.325 56.100 0.020 0.000 1.065 69 R CB -1.464 28.847 30.300 0.017 0.000 0.964 69 R HN 1.506 nan 8.270 nan 0.000 0.428 70 N N -0.225 118.490 118.700 0.025 0.000 2.925 70 N HA -0.216 4.527 4.740 0.005 0.000 0.244 70 N C 0.323 175.840 175.510 0.011 0.000 1.000 70 N CA 1.333 54.398 53.050 0.024 0.000 0.895 70 N CB -2.212 36.285 38.487 0.016 0.000 1.119 70 N HN 1.341 nan 8.380 nan 0.000 0.569 71 N N 0.001 118.696 118.700 -0.008 0.000 2.483 71 N HA 0.531 5.274 4.740 0.005 0.000 0.264 71 N C 0.811 176.263 175.510 -0.097 0.000 1.197 71 N CA 0.389 53.387 53.050 -0.087 0.000 0.927 71 N CB 0.307 38.702 38.487 -0.153 0.000 1.065 71 N HN 0.603 nan 8.380 nan 0.000 0.461 72 M N 0.640 120.161 119.600 -0.131 0.000 2.410 72 M HA 0.137 4.620 4.480 0.005 0.000 0.376 72 M C -0.675 175.545 176.300 -0.133 0.000 1.051 72 M CA -0.394 54.897 55.300 -0.014 0.000 0.949 72 M CB 0.375 33.036 32.600 0.102 0.000 1.577 72 M HN 0.441 nan 8.290 nan 0.000 0.560 73 D N 0.035 120.204 120.400 -0.385 0.000 2.274 73 D HA 0.267 4.910 4.640 0.005 0.000 0.239 73 D C -0.565 175.404 176.300 -0.552 0.000 1.104 73 D CA -0.099 53.747 54.000 -0.256 0.000 0.840 73 D CB 0.690 41.416 40.800 -0.124 0.000 1.100 73 D HN 0.081 nan 8.370 nan 0.000 0.477 74 F N 1.322 121.374 119.950 0.170 0.000 2.764 74 F HA 0.257 4.787 4.527 0.004 0.000 0.310 74 F C 0.819 176.839 175.800 0.366 0.000 1.124 74 F CA -0.558 57.586 58.000 0.240 0.000 1.252 74 F CB 0.225 39.360 39.000 0.225 0.000 1.010 74 F HN 0.116 nan 8.300 nan 0.000 0.518 75 S N 2.453 118.345 115.700 0.319 0.000 2.568 75 S HA 0.406 4.879 4.470 0.005 0.000 0.282 75 S C 0.087 174.648 174.600 -0.066 0.000 1.338 75 S CA -0.215 58.098 58.200 0.188 0.000 1.045 75 S CB 0.408 63.657 63.200 0.082 0.000 0.873 75 S HN 0.366 nan 8.310 nan 0.000 0.516 76 I N -0.406 119.943 120.570 -0.369 0.000 3.002 76 I HA 0.740 4.914 4.170 0.005 0.000 0.310 76 I C -0.444 175.367 176.117 -0.510 0.000 1.087 76 I CA -1.302 59.678 61.300 -0.532 0.000 1.017 76 I CB 1.952 39.454 38.000 -0.830 0.000 1.226 76 I HN 0.427 nan 8.210 nan 0.000 0.443 77 R N 3.721 123.975 120.500 -0.410 0.000 2.480 77 R HA 0.699 5.042 4.340 0.005 0.000 0.306 77 R C -1.704 174.417 176.300 -0.299 0.000 0.958 77 R CA -0.639 55.263 56.100 -0.330 0.000 0.861 77 R CB 1.713 31.875 30.300 -0.229 0.000 1.171 77 R HN 0.763 nan 8.270 nan 0.000 0.445 78 I N 3.862 124.257 120.570 -0.292 0.000 2.362 78 I HA 0.204 4.377 4.170 0.005 0.000 0.289 78 I C 0.240 176.262 176.117 -0.159 0.000 0.994 78 I CA -0.647 60.517 61.300 -0.227 0.000 1.158 78 I CB 1.942 39.778 38.000 -0.273 0.000 1.315 78 I HN 0.661 nan 8.210 nan 0.000 0.451 79 S N 4.442 120.078 115.700 -0.107 0.000 2.610 79 S HA 0.291 4.764 4.470 0.005 0.000 0.273 79 S C 0.503 175.067 174.600 -0.059 0.000 1.274 79 S CA -0.551 57.603 58.200 -0.077 0.000 1.023 79 S CB 1.140 64.307 63.200 -0.054 0.000 0.962 79 S HN 0.771 nan 8.310 nan 0.000 0.523 80 N N 0.334 119.005 118.700 -0.049 0.000 2.696 80 N HA -0.136 4.607 4.740 0.005 0.000 0.256 80 N C -0.673 174.817 175.510 -0.033 0.000 1.031 80 N CA 0.210 53.240 53.050 -0.034 0.000 0.730 80 N CB -1.493 36.981 38.487 -0.021 0.000 0.894 80 N HN 0.661 nan 8.380 nan 0.000 0.544 81 I N 0.761 121.305 120.570 -0.044 0.000 2.648 81 I HA 0.066 4.239 4.170 0.005 0.000 0.284 81 I C 1.543 177.648 176.117 -0.020 0.000 1.153 81 I CA 0.620 61.895 61.300 -0.041 0.000 1.426 81 I CB 0.255 38.219 38.000 -0.059 0.000 1.381 81 I HN 0.537 nan 8.210 nan 0.000 0.571 82 T N 3.628 118.178 114.554 -0.006 0.000 2.887 82 T HA 0.467 4.820 4.350 0.005 0.000 0.292 82 T C -2.214 172.493 174.700 0.013 0.000 1.087 82 T CA -1.758 60.343 62.100 0.003 0.000 1.009 82 T CB 2.002 70.874 68.868 0.006 0.000 1.203 82 T HN 0.202 nan 8.240 nan 0.000 0.518 83 P HA -0.009 nan 4.420 nan 0.000 0.218 83 P C 1.486 178.803 177.300 0.029 0.000 1.146 83 P CA 1.390 64.503 63.100 0.021 0.000 0.813 83 P CB -0.297 31.413 31.700 0.016 0.000 0.778 84 A N -0.380 122.457 122.820 0.027 0.000 2.125 84 A HA -0.181 4.142 4.320 0.005 0.000 0.219 84 A C 1.705 179.318 177.584 0.048 0.000 1.156 84 A CA 1.602 53.657 52.037 0.031 0.000 0.671 84 A CB -0.947 18.069 19.000 0.025 0.000 0.794 84 A HN 0.134 nan 8.150 nan 0.000 0.459 85 D N -0.018 120.420 120.400 0.064 0.000 2.350 85 D HA 0.246 4.889 4.640 0.005 0.000 0.213 85 D C 0.897 177.310 176.300 0.189 0.000 1.031 85 D CA 0.691 54.769 54.000 0.129 0.000 0.861 85 D CB -0.122 40.732 40.800 0.090 0.000 0.926 85 D HN 0.423 nan 8.370 nan 0.000 0.520 86 A N 0.705 123.592 122.820 0.112 0.000 2.540 86 A HA 0.494 4.817 4.320 0.005 0.000 0.239 86 A C 0.967 178.614 177.584 0.104 0.000 1.061 86 A CA 0.883 52.989 52.037 0.114 0.000 0.758 86 A CB 0.282 19.320 19.000 0.063 0.000 0.991 86 A HN 0.277 nan 8.150 nan 0.000 0.502 87 G N 0.183 109.059 108.800 0.126 0.000 2.359 87 G HA2 0.440 4.403 3.960 0.005 0.000 0.293 87 G HA3 0.440 4.403 3.960 0.005 0.000 0.293 87 G C -0.747 174.183 174.900 0.049 0.000 1.300 87 G CA -0.214 44.901 45.100 0.025 0.000 0.888 87 G HN 0.950 nan 8.290 nan 0.000 0.541 88 T N 0.829 115.362 114.554 -0.035 0.000 2.767 88 T HA 0.600 4.953 4.350 0.005 0.000 0.284 88 T C -1.073 173.532 174.700 -0.159 0.000 0.973 88 T CA 0.159 62.230 62.100 -0.048 0.000 0.996 88 T CB 0.825 69.646 68.868 -0.079 0.000 0.927 88 T HN 0.362 nan 8.240 nan 0.000 0.456 89 Y N 1.958 122.209 120.300 -0.081 0.000 2.341 89 Y HA 0.490 5.043 4.550 0.005 0.000 0.337 89 Y C -0.475 175.473 175.900 0.080 0.000 1.014 89 Y CA -0.923 57.275 58.100 0.164 0.000 1.111 89 Y CB 1.149 39.752 38.460 0.239 0.000 1.194 89 Y HN 0.597 nan 8.280 nan 0.000 0.462 90 Y N 1.707 122.270 120.300 0.437 0.000 2.376 90 Y HA 0.409 4.962 4.550 0.005 0.000 0.340 90 Y C -0.256 175.558 175.900 -0.144 0.000 0.965 90 Y CA -1.029 57.167 58.100 0.161 0.000 1.078 90 Y CB 1.491 40.028 38.460 0.129 0.000 1.193 90 Y HN 0.573 nan 8.280 nan 0.000 0.452 91 c N 4.799 123.089 118.600 -0.517 0.000 2.347 91 c HA 0.798 5.371 4.570 0.005 0.000 0.353 91 c C -0.473 173.440 174.090 -0.295 0.000 1.273 91 c CA -0.333 55.434 56.329 -0.936 0.000 1.861 91 c CB -1.250 40.597 42.510 -1.106 0.000 2.420 91 c HN 0.627 nan 8.230 nan 0.000 0.542 92 V N 6.635 126.460 119.914 -0.149 0.000 2.525 92 V HA 0.398 4.521 4.120 0.005 0.000 0.299 92 V C -0.335 175.786 176.094 0.044 0.000 1.034 92 V CA -0.680 61.626 62.300 0.010 0.000 0.863 92 V CB 1.729 33.684 31.823 0.220 0.000 0.999 92 V HN 0.830 nan 8.190 nan 0.000 0.423 93 K N 4.127 124.499 120.400 -0.046 0.000 2.205 93 K HA 0.586 4.909 4.320 0.005 0.000 0.279 93 K C -1.390 175.195 176.600 -0.025 0.000 1.027 93 K CA 0.142 56.438 56.287 0.016 0.000 0.932 93 K CB 0.559 33.091 32.500 0.053 0.000 1.032 93 K HN 0.390 nan 8.250 nan 0.000 0.466 94 F N 1.907 121.851 119.950 -0.009 0.000 2.508 94 F HA 0.573 5.103 4.527 0.005 0.000 0.325 94 F C 0.931 176.708 175.800 -0.037 0.000 1.090 94 F CA -0.745 57.271 58.000 0.026 0.000 0.945 94 F CB 1.670 40.666 39.000 -0.006 0.000 1.156 94 F HN 0.550 nan 8.300 nan 0.000 0.463 95 R N 2.527 123.112 120.500 0.142 0.000 2.349 95 R HA 0.401 4.744 4.340 0.005 0.000 0.299 95 R C -0.365 176.030 176.300 0.158 0.000 1.027 95 R CA -1.000 55.106 56.100 0.010 0.000 0.958 95 R CB 0.613 30.855 30.300 -0.096 0.000 1.047 95 R HN 0.768 nan 8.270 nan 0.000 0.468 96 K N 0.897 121.380 120.400 0.138 0.000 2.436 96 K HA 0.409 4.732 4.320 0.005 0.000 0.275 96 K C 0.166 176.856 176.600 0.150 0.000 0.999 96 K CA 0.987 57.444 56.287 0.283 0.000 0.980 96 K CB 0.594 33.199 32.500 0.176 0.000 0.919 96 K HN 0.903 nan 8.250 nan 0.000 0.484 97 G N 0.601 109.465 108.800 0.107 0.000 2.608 97 G HA2 0.302 4.265 3.960 0.005 0.000 0.291 97 G HA3 0.302 4.265 3.960 0.005 0.000 0.291 97 G C -1.725 173.163 174.900 -0.019 0.000 1.425 97 G CA -0.646 44.477 45.100 0.038 0.000 0.787 97 G HN 0.480 nan 8.290 nan 0.000 0.484 98 S N -0.408 115.285 115.700 -0.012 0.000 2.454 98 S HA 0.637 5.111 4.470 0.005 0.000 0.306 98 S C -0.838 173.753 174.600 -0.016 0.000 1.100 98 S CA -1.090 57.094 58.200 -0.026 0.000 1.087 98 S CB 1.331 64.521 63.200 -0.017 0.000 1.019 98 S HN 0.395 nan 8.310 nan 0.000 0.480 99 P HA 0.072 nan 4.420 nan 0.000 0.215 99 P C -0.403 176.844 177.300 -0.088 0.000 1.157 99 P CA 1.104 64.177 63.100 -0.045 0.000 0.863 99 P CB -0.030 31.650 31.700 -0.034 0.000 0.787 100 D N -2.640 117.711 120.400 -0.082 0.000 2.497 100 D HA 0.099 4.743 4.640 0.005 0.000 0.243 100 D C -0.171 176.073 176.300 -0.094 0.000 1.039 100 D CA -0.882 53.020 54.000 -0.163 0.000 1.052 100 D CB 0.044 40.784 40.800 -0.100 0.000 1.344 100 D HN 0.046 nan 8.370 nan 0.000 0.553 101 H N -0.924 118.183 119.070 0.061 0.000 2.972 101 H HA 0.294 4.853 4.556 0.005 0.000 0.343 101 H C -0.162 175.323 175.328 0.261 0.000 1.054 101 H CA 0.006 56.136 56.048 0.137 0.000 1.412 101 H CB 0.592 30.412 29.762 0.098 0.000 1.385 101 H HN 0.077 nan 8.280 nan 0.000 0.600 102 V N 2.955 123.107 119.914 0.397 0.000 2.513 102 V HA 0.057 4.180 4.120 0.005 0.000 0.299 102 V C 0.578 176.787 176.094 0.191 0.000 1.035 102 V CA -0.970 61.501 62.300 0.284 0.000 0.889 102 V CB 1.857 33.773 31.823 0.153 0.000 0.988 102 V HN 0.750 nan 8.190 nan 0.000 0.440 103 E N 2.361 122.511 120.200 -0.084 0.000 2.480 103 E HA -0.024 4.329 4.350 0.005 0.000 0.258 103 E C -0.187 176.274 176.600 -0.232 0.000 0.984 103 E CA 0.216 56.230 56.400 -0.642 0.000 0.930 103 E CB 0.437 29.774 29.700 -0.604 0.000 0.936 103 E HN 0.596 nan 8.360 nan 0.000 0.466 104 F N 4.783 124.504 119.950 -0.383 0.000 2.490 104 F HA 0.380 4.909 4.527 0.004 0.000 0.280 104 F C 0.043 175.734 175.800 -0.181 0.000 1.030 104 F CA 0.440 58.320 58.000 -0.199 0.000 1.367 104 F CB 0.613 39.536 39.000 -0.129 0.000 1.131 104 F HN 0.377 nan 8.300 nan 0.000 0.632 105 K N -0.216 120.029 120.400 -0.259 0.000 2.557 105 K HA 0.392 4.715 4.320 0.005 0.000 0.261 105 K C -1.532 174.963 176.600 -0.175 0.000 0.932 105 K CA -0.529 55.583 56.287 -0.292 0.000 0.829 105 K CB 1.910 34.228 32.500 -0.302 0.000 1.358 105 K HN -0.029 nan 8.250 nan 0.000 0.430 106 S N 1.496 117.107 115.700 -0.149 0.000 2.501 106 S HA 0.662 5.136 4.470 0.005 0.000 0.301 106 S C 0.036 174.623 174.600 -0.020 0.000 1.096 106 S CA -0.312 57.842 58.200 -0.077 0.000 1.063 106 S CB 1.126 64.277 63.200 -0.081 0.000 1.042 106 S HN 0.751 nan 8.310 nan 0.000 0.494 107 G N 1.642 110.444 108.800 0.003 0.000 2.716 107 G HA2 0.436 4.399 3.960 0.005 0.000 0.251 107 G HA3 0.436 4.399 3.960 0.005 0.000 0.251 107 G C 1.061 176.030 174.900 0.116 0.000 1.224 107 G CA -0.011 45.105 45.100 0.028 0.000 0.891 107 G HN 1.095 nan 8.290 nan 0.000 0.561 108 A N -0.753 122.115 122.820 0.080 0.000 2.067 108 A HA 0.519 4.843 4.320 0.005 0.000 0.217 108 A C 1.505 179.125 177.584 0.059 0.000 1.156 108 A CA 1.549 53.642 52.037 0.093 0.000 0.683 108 A CB -0.766 18.265 19.000 0.051 0.000 0.808 108 A HN 2.599 nan 8.150 nan 0.000 0.455 109 G N -2.444 106.306 108.800 -0.084 0.000 2.784 109 G HA2 0.168 4.131 3.960 0.005 0.000 0.686 109 G HA3 0.168 4.131 3.960 0.005 0.000 0.686 109 G C -0.561 174.239 174.900 -0.167 0.000 1.156 109 G CA -0.350 44.467 45.100 -0.472 0.000 0.757 109 G HN 0.619 nan 8.290 nan 0.000 0.642 110 T N 1.355 115.854 114.554 -0.091 0.000 2.840 110 T HA 0.536 4.889 4.350 0.005 0.000 0.287 110 T C -0.099 174.637 174.700 0.060 0.000 0.991 110 T CA -0.412 61.710 62.100 0.037 0.000 0.964 110 T CB 1.821 70.766 68.868 0.128 0.000 0.954 110 T HN 0.785 nan 8.240 nan 0.000 0.438 111 E N 2.619 122.844 120.200 0.042 0.000 2.259 111 E HA 0.394 4.747 4.350 0.005 0.000 0.281 111 E C -0.937 175.712 176.600 0.081 0.000 1.037 111 E CA -0.662 55.779 56.400 0.069 0.000 0.854 111 E CB 0.450 30.173 29.700 0.039 0.000 1.051 111 E HN 0.316 nan 8.360 nan 0.000 0.409 112 L N 4.436 125.741 121.223 0.138 0.000 2.262 112 L HA 0.413 4.756 4.340 0.005 0.000 0.288 112 L C -1.024 175.889 176.870 0.072 0.000 1.035 112 L CA 0.010 54.895 54.840 0.076 0.000 0.820 112 L CB 1.129 43.224 42.059 0.060 0.000 1.204 112 L HN 0.430 nan 8.230 nan 0.000 0.424 113 S N 3.712 119.432 115.700 0.034 0.000 2.508 113 S HA 0.655 5.128 4.470 0.005 0.000 0.284 113 S C -0.512 174.096 174.600 0.013 0.000 1.192 113 S CA -0.591 57.625 58.200 0.027 0.000 1.070 113 S CB 1.623 64.834 63.200 0.019 0.000 1.004 113 S HN 0.397 nan 8.310 nan 0.000 0.493 114 V N 4.481 124.405 119.914 0.015 0.000 2.334 114 V HA 0.352 4.475 4.120 0.005 0.000 0.281 114 V C 0.593 176.689 176.094 0.004 0.000 1.016 114 V CA -0.745 61.559 62.300 0.005 0.000 0.832 114 V CB 0.921 32.750 31.823 0.009 0.000 0.999 114 V HN 0.767 nan 8.190 nan 0.000 0.439 115 R N 0.000 120.499 120.500 -0.001 0.000 2.786 115 R HA 0.000 4.343 4.340 0.005 0.000 0.208 115 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 115 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535