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 3i1t_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 E N -0.120 120.091 120.200 0.018 0.000 3.541 2 E HA 0.207 4.557 4.350 -0.000 0.000 0.275 2 E C -0.890 175.722 176.600 0.020 0.000 1.217 2 E CA 0.963 57.376 56.400 0.022 0.000 1.883 2 E CB 0.156 29.871 29.700 0.025 0.000 1.954 2 E HN 0.812 nan 8.360 nan 0.000 0.889 3 T N 2.006 116.571 114.554 0.018 0.000 1.247 3 T HA -0.158 4.192 4.350 -0.000 0.000 0.692 3 T C -0.274 174.432 174.700 0.011 0.000 0.971 3 T CA 1.034 63.143 62.100 0.015 0.000 3.665 3 T CB -1.295 67.583 68.868 0.017 0.000 2.085 3 T HN 0.318 nan 8.240 nan 0.000 0.386 4 I N 0.287 120.860 120.570 0.005 0.000 2.608 4 I HA 0.975 5.145 4.170 -0.000 0.000 0.295 4 I C -0.269 175.836 176.117 -0.019 0.000 1.049 4 I CA -0.957 60.339 61.300 -0.007 0.000 1.063 4 I CB 2.203 40.201 38.000 -0.003 0.000 1.248 4 I HN 0.683 nan 8.210 nan 0.000 0.424 5 A N 4.970 127.772 122.820 -0.030 0.000 2.435 5 A HA 1.016 5.336 4.320 -0.000 0.000 0.296 5 A C -0.908 176.648 177.584 -0.046 0.000 1.147 5 A CA -0.631 51.385 52.037 -0.034 0.000 0.775 5 A CB 1.551 20.537 19.000 -0.025 0.000 1.340 5 A HN 1.001 nan 8.150 nan 0.000 0.427 6 K N -0.006 120.373 120.400 -0.035 0.000 2.607 6 K HA 0.497 4.817 4.320 -0.000 0.000 0.287 6 K C -1.872 174.752 176.600 0.039 0.000 0.996 6 K CA -0.825 55.452 56.287 -0.017 0.000 0.876 6 K CB 1.342 33.812 32.500 -0.050 0.000 1.496 6 K HN 0.662 nan 8.250 nan 0.000 0.415 7 H N 1.444 120.509 119.070 -0.007 0.000 2.860 7 H HA 0.428 4.984 4.556 -0.000 0.000 0.312 7 H C -1.190 174.212 175.328 0.122 0.000 0.995 7 H CA -0.552 55.516 56.048 0.033 0.000 1.311 7 H CB 0.985 30.761 29.762 0.023 0.000 1.478 7 H HN 0.591 nan 8.280 nan 0.000 0.508 8 R N 2.500 123.201 120.500 0.335 0.000 2.668 8 R HA 0.243 4.583 4.340 -0.000 0.000 0.279 8 R C -0.130 176.543 176.300 0.622 0.000 0.976 8 R CA -0.908 55.534 56.100 0.570 0.000 0.978 8 R CB 1.122 31.503 30.300 0.134 0.000 1.133 8 R HN 0.768 nan 8.270 nan 0.000 0.484 9 H N -1.085 118.225 119.070 0.400 0.000 3.237 9 H HA -0.163 4.393 4.556 -0.000 0.000 0.231 9 H C -0.479 174.952 175.328 0.172 0.000 1.148 9 H CA 0.354 56.517 56.048 0.192 0.000 1.155 9 H CB -1.483 28.377 29.762 0.163 0.000 1.210 9 H HN 0.782 nan 8.280 nan 0.000 0.317 10 A N 1.244 124.210 122.820 0.245 0.000 2.548 10 A HA 0.260 4.580 4.320 -0.000 0.000 0.247 10 A C 0.677 178.210 177.584 -0.085 0.000 1.067 10 A CA -0.009 51.975 52.037 -0.089 0.000 0.757 10 A CB 0.232 19.001 19.000 -0.386 0.000 0.996 10 A HN 0.278 nan 8.150 nan 0.000 0.504 11 R N 2.324 122.788 120.500 -0.060 0.000 2.612 11 R HA 0.384 4.724 4.340 -0.000 0.000 0.273 11 R C -0.049 176.206 176.300 -0.076 0.000 1.376 11 R CA 0.346 56.418 56.100 -0.047 0.000 1.171 11 R CB -0.420 29.877 30.300 -0.004 0.000 1.151 11 R HN 0.809 nan 8.270 nan 0.000 0.560 12 S N -0.178 115.470 115.700 -0.086 0.000 2.654 12 S HA 0.264 4.734 4.470 -0.000 0.000 0.267 12 S C -1.028 173.527 174.600 -0.075 0.000 1.151 12 S CA -0.461 57.692 58.200 -0.078 0.000 0.873 12 S CB 0.748 63.892 63.200 -0.094 0.000 1.181 12 S HN 0.485 nan 8.310 nan 0.000 0.489 13 S N 0.703 116.367 115.700 -0.061 0.000 2.687 13 S HA 0.759 5.229 4.470 -0.000 0.000 0.283 13 S C 1.052 175.621 174.600 -0.051 0.000 1.170 13 S CA 0.036 58.205 58.200 -0.053 0.000 1.008 13 S CB 1.252 64.430 63.200 -0.037 0.000 1.026 13 S HN 1.512 nan 8.310 nan 0.000 0.541 14 A N 0.213 123.008 122.820 -0.042 0.000 2.167 14 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 14 A C 2.072 179.649 177.584 -0.012 0.000 1.151 14 A CA 0.938 52.959 52.037 -0.027 0.000 0.735 14 A CB -0.676 18.313 19.000 -0.018 0.000 0.802 14 A HN 0.918 nan 8.150 nan 0.000 0.467 15 Q N -0.338 119.453 119.800 -0.015 0.000 2.226 15 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 15 Q C 1.712 177.706 176.000 -0.009 0.000 0.945 15 Q CA 1.017 56.816 55.803 -0.008 0.000 0.861 15 Q CB 0.043 28.776 28.738 -0.008 0.000 0.953 15 Q HN 0.619 nan 8.270 nan 0.000 0.490 16 K N -0.277 120.112 120.400 -0.017 0.000 2.001 16 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 16 K C 2.056 178.645 176.600 -0.019 0.000 1.048 16 K CA 1.515 57.791 56.287 -0.018 0.000 0.932 16 K CB -0.246 32.239 32.500 -0.024 0.000 0.715 16 K HN -0.009 nan 8.250 nan 0.000 0.437 17 V N 1.501 121.398 119.914 -0.028 0.000 2.252 17 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 17 V C 2.351 178.439 176.094 -0.011 0.000 1.056 17 V CA 1.962 64.245 62.300 -0.029 0.000 1.022 17 V CB -0.485 31.312 31.823 -0.043 0.000 0.641 17 V HN 0.300 nan 8.190 nan 0.000 0.445 18 R N -0.918 119.581 120.500 -0.001 0.000 2.170 18 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 18 R C 2.102 178.411 176.300 0.014 0.000 1.145 18 R CA 1.435 57.544 56.100 0.015 0.000 0.984 18 R CB -0.248 30.064 30.300 0.020 0.000 0.869 18 R HN 0.409 nan 8.270 nan 0.000 0.455 19 L N -0.597 120.629 121.223 0.006 0.000 2.068 19 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 19 L C 1.941 178.815 176.870 0.008 0.000 1.076 19 L CA 1.379 56.223 54.840 0.006 0.000 0.753 19 L CB -0.332 41.728 42.059 0.002 0.000 0.910 19 L HN -0.023 nan 8.230 nan 0.000 0.439 20 V N -0.669 119.247 119.914 0.003 0.000 3.573 20 V HA 0.072 4.192 4.120 -0.000 0.000 0.270 20 V C 2.182 178.281 176.094 0.007 0.000 1.221 20 V CA 0.935 63.238 62.300 0.005 0.000 1.163 20 V CB -0.035 31.787 31.823 -0.002 0.000 0.847 20 V HN 0.481 nan 8.190 nan 0.000 0.468 21 A N -0.105 122.721 122.820 0.009 0.000 1.855 21 A HA -0.116 4.204 4.320 -0.000 0.000 0.213 21 A C 1.744 179.344 177.584 0.026 0.000 1.195 21 A CA 1.569 53.616 52.037 0.015 0.000 0.610 21 A CB -0.570 18.442 19.000 0.020 0.000 0.837 21 A HN 0.534 nan 8.150 nan 0.000 0.444 22 D N -0.124 120.293 120.400 0.028 0.000 2.384 22 D HA -0.086 4.554 4.640 -0.000 0.000 0.222 22 D C 1.557 177.872 176.300 0.025 0.000 0.976 22 D CA 0.317 54.335 54.000 0.030 0.000 0.915 22 D CB -0.124 40.692 40.800 0.027 0.000 0.896 22 D HN 0.407 nan 8.370 nan 0.000 0.523 23 L N 0.372 121.608 121.223 0.021 0.000 2.179 23 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 23 L C 1.653 178.536 176.870 0.022 0.000 1.096 23 L CA 0.954 55.806 54.840 0.020 0.000 0.779 23 L CB 0.084 42.154 42.059 0.018 0.000 0.922 23 L HN 0.124 nan 8.230 nan 0.000 0.443 24 I N -3.750 116.833 120.570 0.022 0.000 4.082 24 I HA 0.144 4.314 4.170 -0.000 0.000 0.337 24 I C 1.108 177.240 176.117 0.025 0.000 1.352 24 I CA -0.529 60.784 61.300 0.022 0.000 1.097 24 I CB -0.116 37.895 38.000 0.018 0.000 1.048 24 I HN 0.021 nan 8.210 nan 0.000 0.393 25 R N 2.190 122.708 120.500 0.030 0.000 2.638 25 R HA 0.227 4.567 4.340 -0.000 0.000 0.268 25 R C 1.318 177.637 176.300 0.032 0.000 1.006 25 R CA 1.750 57.873 56.100 0.037 0.000 1.088 25 R CB 0.268 30.595 30.300 0.046 0.000 0.950 25 R HN 0.560 nan 8.270 nan 0.000 0.419 26 G N 3.187 112.007 108.800 0.033 0.000 3.444 26 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 26 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 26 G C -0.375 174.539 174.900 0.023 0.000 1.358 26 G CA 0.276 45.392 45.100 0.028 0.000 0.880 26 G HN 0.571 nan 8.290 nan 0.000 0.555 27 K N 2.825 123.239 120.400 0.022 0.000 2.453 27 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 27 K C 1.588 178.200 176.600 0.020 0.000 1.045 27 K CA 0.538 56.837 56.287 0.020 0.000 1.059 27 K CB 0.609 33.121 32.500 0.021 0.000 0.901 27 K HN 0.696 nan 8.250 nan 0.000 0.475 28 K N 0.648 121.059 120.400 0.019 0.000 2.609 28 K HA -0.274 4.046 4.320 -0.000 0.000 0.183 28 K C 1.348 177.959 176.600 0.018 0.000 0.667 28 K CA 1.728 58.026 56.287 0.018 0.000 0.842 28 K CB -0.369 32.141 32.500 0.017 0.000 0.257 28 K HN 0.366 nan 8.250 nan 0.000 1.065 29 V N -1.727 118.197 119.914 0.017 0.000 3.110 29 V HA -0.074 4.046 4.120 -0.000 0.000 0.233 29 V C 1.785 177.889 176.094 0.017 0.000 1.550 29 V CA 0.791 63.101 62.300 0.016 0.000 1.186 29 V CB 0.900 32.732 31.823 0.014 0.000 1.052 29 V HN 0.529 nan 8.190 nan 0.000 0.452 30 S N 0.164 115.875 115.700 0.019 0.000 2.368 30 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 30 S C 1.785 176.402 174.600 0.028 0.000 1.029 30 S CA 1.353 59.566 58.200 0.022 0.000 0.988 30 S CB -0.158 63.054 63.200 0.020 0.000 0.838 30 S HN 0.460 nan 8.310 nan 0.000 0.462 31 Q N 1.048 120.865 119.800 0.027 0.000 2.062 31 Q HA 0.188 4.528 4.340 -0.000 0.000 0.196 31 Q C 1.232 177.252 176.000 0.035 0.000 0.967 31 Q CA 0.743 56.566 55.803 0.034 0.000 0.832 31 Q CB -0.492 28.263 28.738 0.028 0.000 0.899 31 Q HN 0.508 nan 8.270 nan 0.000 0.442 32 A N 0.978 123.814 122.820 0.027 0.000 2.993 32 A HA 0.257 4.577 4.320 -0.000 0.000 0.281 32 A C 0.616 178.211 177.584 0.019 0.000 1.847 32 A CA 0.414 52.465 52.037 0.024 0.000 1.470 32 A CB -0.639 18.373 19.000 0.020 0.000 1.028 32 A HN 0.384 nan 8.150 nan 0.000 0.604 33 L N -0.217 121.019 121.223 0.022 0.000 1.230 33 L HA -0.012 4.328 4.340 -0.000 0.000 0.076 33 L C 0.730 177.611 176.870 0.018 0.000 1.446 33 L CA 0.833 55.679 54.840 0.011 0.000 1.170 33 L CB -0.319 41.746 42.059 0.011 0.000 2.400 33 L HN 0.361 nan 8.230 nan 0.000 0.455 34 D N 0.962 121.393 120.400 0.051 0.000 2.347 34 D HA 0.179 4.819 4.640 -0.000 0.000 0.215 34 D C 1.776 178.176 176.300 0.167 0.000 0.976 34 D CA 1.425 55.494 54.000 0.115 0.000 0.884 34 D CB 0.147 41.022 40.800 0.124 0.000 0.915 34 D HN 0.660 nan 8.370 nan 0.000 0.526 35 I N -2.979 117.650 120.570 0.099 0.000 3.812 35 I HA 0.045 4.215 4.170 -0.000 0.000 0.320 35 I C 0.899 177.057 176.117 0.069 0.000 1.276 35 I CA 0.047 61.405 61.300 0.097 0.000 1.164 35 I CB 0.225 38.261 38.000 0.060 0.000 1.009 35 I HN -0.175 nan 8.210 nan 0.000 0.431 36 L N 0.642 121.885 121.223 0.033 0.000 2.433 36 L HA 0.132 4.472 4.340 -0.000 0.000 0.200 36 L C 2.395 179.211 176.870 -0.089 0.000 1.059 36 L CA 1.232 56.064 54.840 -0.014 0.000 0.835 36 L CB -1.400 40.645 42.059 -0.024 0.000 1.076 36 L HN 0.172 nan 8.230 nan 0.000 0.481 37 T N 0.034 114.476 114.554 -0.187 0.000 2.896 37 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 37 T C 0.055 174.303 174.700 -0.754 0.000 1.104 37 T CA 1.378 63.178 62.100 -0.501 0.000 1.115 37 T CB -0.436 68.025 68.868 -0.679 0.000 0.843 37 T HN 0.169 nan 8.240 nan 0.000 0.523 38 Y N 0.502 120.803 120.300 0.001 0.000 2.705 38 Y HA 0.429 4.979 4.550 -0.000 0.000 0.355 38 Y C 0.716 176.616 175.900 0.001 0.000 1.039 38 Y CA -0.902 57.198 58.100 0.001 0.000 1.233 38 Y CB 0.992 39.453 38.460 0.001 0.000 1.103 38 Y HN -0.032 nan 8.280 nan 0.000 0.624 39 T N -0.332 114.270 114.554 0.080 0.000 2.709 39 T HA 0.207 4.557 4.350 -0.000 0.000 0.147 39 T C 0.425 175.147 174.700 0.036 0.000 0.821 39 T CA 0.502 62.633 62.100 0.052 0.000 0.830 39 T CB 0.542 69.425 68.868 0.025 0.000 2.347 39 T HN 0.534 nan 8.240 nan 0.000 0.351 40 N N -1.398 117.310 118.700 0.014 0.000 2.512 40 N HA -0.008 4.732 4.740 -0.000 0.000 0.295 40 N C -0.618 174.891 175.510 -0.002 0.000 0.782 40 N CA -0.342 52.713 53.050 0.009 0.000 1.097 40 N CB -0.049 38.446 38.487 0.013 0.000 2.295 40 N HN 0.003 nan 8.380 nan 0.000 1.297 41 K N 1.667 122.065 120.400 -0.004 0.000 2.527 41 K HA -0.034 4.286 4.320 -0.000 0.000 0.278 41 K C 0.711 177.301 176.600 -0.018 0.000 0.981 41 K CA 0.211 56.492 56.287 -0.011 0.000 1.009 41 K CB 0.776 33.270 32.500 -0.011 0.000 0.895 41 K HN 0.368 nan 8.250 nan 0.000 0.493 42 K N 2.115 122.502 120.400 -0.021 0.000 2.211 42 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 42 K C 1.590 178.169 176.600 -0.036 0.000 1.047 42 K CA 1.487 57.758 56.287 -0.027 0.000 0.935 42 K CB 0.037 32.519 32.500 -0.029 0.000 0.728 42 K HN 0.624 nan 8.250 nan 0.000 0.452 43 A N 0.759 123.557 122.820 -0.037 0.000 2.067 43 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 43 A C 2.182 179.747 177.584 -0.032 0.000 1.158 43 A CA 1.408 53.419 52.037 -0.043 0.000 0.661 43 A CB -0.564 18.413 19.000 -0.038 0.000 0.801 43 A HN 0.456 nan 8.150 nan 0.000 0.452 44 A N 0.134 122.939 122.820 -0.025 0.000 1.859 44 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 44 A C 1.948 179.515 177.584 -0.028 0.000 1.209 44 A CA 2.507 54.529 52.037 -0.025 0.000 0.639 44 A CB -1.291 17.692 19.000 -0.027 0.000 0.835 44 A HN 1.101 nan 8.150 nan 0.000 0.450 45 V N -2.433 117.464 119.914 -0.028 0.000 3.577 45 V HA 0.190 4.310 4.120 -0.000 0.000 0.294 45 V C 1.609 177.695 176.094 -0.012 0.000 1.317 45 V CA 0.381 62.668 62.300 -0.022 0.000 1.169 45 V CB -0.269 31.540 31.823 -0.023 0.000 1.011 45 V HN 0.439 nan 8.190 nan 0.000 0.426 46 L N 1.557 122.764 121.223 -0.026 0.000 2.189 46 L HA 0.153 4.493 4.340 -0.000 0.000 0.199 46 L C 2.504 179.363 176.870 -0.018 0.000 1.074 46 L CA 2.533 57.346 54.840 -0.044 0.000 0.783 46 L CB 0.282 42.275 42.059 -0.110 0.000 0.955 46 L HN 0.399 nan 8.230 nan 0.000 0.460 47 V N -2.346 117.552 119.914 -0.027 0.000 2.878 47 V HA -0.072 4.048 4.120 -0.000 0.000 0.250 47 V C 2.472 178.569 176.094 0.004 0.000 1.075 47 V CA 1.358 63.653 62.300 -0.009 0.000 1.096 47 V CB -0.609 31.201 31.823 -0.023 0.000 0.724 47 V HN 0.400 nan 8.190 nan 0.000 0.467 48 K N 1.147 121.545 120.400 -0.003 0.000 2.026 48 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 48 K C 2.374 178.976 176.600 0.003 0.000 1.048 48 K CA 2.043 58.327 56.287 -0.005 0.000 0.929 48 K CB -0.342 32.148 32.500 -0.016 0.000 0.713 48 K HN 0.545 nan 8.250 nan 0.000 0.439 49 K N 0.439 120.847 120.400 0.013 0.000 2.228 49 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 49 K C 1.696 178.311 176.600 0.025 0.000 1.045 49 K CA 1.526 57.826 56.287 0.022 0.000 0.931 49 K CB 0.054 32.581 32.500 0.044 0.000 0.727 49 K HN 0.050 nan 8.250 nan 0.000 0.458 50 V N 1.094 121.031 119.914 0.038 0.000 2.256 50 V HA -0.222 3.898 4.120 -0.000 0.000 0.240 50 V C 2.238 178.335 176.094 0.005 0.000 1.036 50 V CA 1.444 63.761 62.300 0.029 0.000 1.008 50 V CB -0.488 31.362 31.823 0.044 0.000 0.648 50 V HN 0.338 nan 8.190 nan 0.000 0.453 51 L N 0.435 121.659 121.223 0.002 0.000 1.990 51 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 51 L C 2.419 179.288 176.870 -0.002 0.000 1.072 51 L CA 2.148 56.987 54.840 -0.002 0.000 0.755 51 L CB -0.795 41.263 42.059 -0.002 0.000 0.889 51 L HN 0.382 nan 8.230 nan 0.000 0.432 52 E N -1.281 118.918 120.200 -0.002 0.000 2.209 52 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 52 E C 2.245 178.842 176.600 -0.005 0.000 0.993 52 E CA 1.265 57.663 56.400 -0.003 0.000 0.819 52 E CB -0.136 29.560 29.700 -0.006 0.000 0.745 52 E HN 0.634 nan 8.360 nan 0.000 0.477 53 S N 0.126 115.821 115.700 -0.007 0.000 2.395 53 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 53 S C 2.074 176.668 174.600 -0.010 0.000 1.027 53 S CA 0.861 59.053 58.200 -0.014 0.000 0.965 53 S CB 0.053 63.241 63.200 -0.021 0.000 0.812 53 S HN 0.283 nan 8.310 nan 0.000 0.482 54 A N 0.963 123.779 122.820 -0.007 0.000 1.969 54 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 54 A C 1.962 179.548 177.584 0.004 0.000 1.169 54 A CA 1.230 53.265 52.037 -0.004 0.000 0.635 54 A CB -0.668 18.328 19.000 -0.007 0.000 0.810 54 A HN 0.552 nan 8.150 nan 0.000 0.445 55 I N 0.015 120.588 120.570 0.005 0.000 2.226 55 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 55 I C 2.808 178.935 176.117 0.017 0.000 1.100 55 I CA 1.311 62.618 61.300 0.011 0.000 1.374 55 I CB -0.448 37.558 38.000 0.009 0.000 1.057 55 I HN 0.307 nan 8.210 nan 0.000 0.413 56 A N 0.036 122.864 122.820 0.013 0.000 1.929 56 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 56 A C 2.047 179.656 177.584 0.041 0.000 1.176 56 A CA 1.784 53.835 52.037 0.023 0.000 0.628 56 A CB -1.080 17.921 19.000 0.002 0.000 0.816 56 A HN 0.544 nan 8.150 nan 0.000 0.444 57 N N -0.198 118.517 118.700 0.024 0.000 2.585 57 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 57 N C 1.387 176.928 175.510 0.051 0.000 1.102 57 N CA 0.621 53.693 53.050 0.036 0.000 0.920 57 N CB -0.060 38.435 38.487 0.012 0.000 0.963 57 N HN 0.551 nan 8.380 nan 0.000 0.447 58 A N 0.377 123.223 122.820 0.042 0.000 2.055 58 A HA 0.090 4.410 4.320 -0.000 0.000 0.205 58 A C 1.913 179.519 177.584 0.037 0.000 1.235 58 A CA 0.094 52.151 52.037 0.034 0.000 0.822 58 A CB 0.275 19.289 19.000 0.022 0.000 0.903 58 A HN 0.039 nan 8.150 nan 0.000 0.473 59 E N -0.111 120.117 120.200 0.048 0.000 2.047 59 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 59 E C 1.824 178.460 176.600 0.061 0.000 0.987 59 E CA 1.344 57.772 56.400 0.047 0.000 0.799 59 E CB -0.509 29.221 29.700 0.049 0.000 0.752 59 E HN 0.797 nan 8.360 nan 0.000 0.449 60 H N 0.951 120.018 119.070 -0.004 0.000 2.317 60 H HA -0.006 4.550 4.556 0.000 0.000 0.304 60 H C 0.846 176.171 175.328 -0.004 0.000 1.067 60 H CA 0.906 56.951 56.048 -0.005 0.000 1.352 60 H CB 0.397 30.155 29.762 -0.007 0.000 1.398 60 H HN -0.001 nan 8.280 nan 0.000 0.510 61 N N 1.532 120.288 118.700 0.094 0.000 2.318 61 N HA -0.050 4.690 4.740 -0.000 0.000 0.283 61 N C -0.208 175.292 175.510 -0.016 0.000 1.306 61 N CA 0.173 53.238 53.050 0.025 0.000 0.941 61 N CB -0.326 38.214 38.487 0.088 0.000 1.059 61 N HN 0.365 nan 8.380 nan 0.000 0.496 62 D N -0.294 120.105 120.400 -0.003 0.000 2.450 62 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 62 D C 0.394 176.694 176.300 0.001 0.000 1.162 62 D CA 0.074 54.070 54.000 -0.007 0.000 0.879 62 D CB 0.051 40.851 40.800 -0.000 0.000 1.163 62 D HN 0.612 nan 8.370 nan 0.000 0.472 63 G N 0.001 108.798 108.800 -0.004 0.000 2.801 63 G HA2 0.476 4.436 3.960 -0.000 0.000 0.648 63 G HA3 0.476 4.436 3.960 -0.000 0.000 0.648 63 G C -0.725 174.175 174.900 -0.000 0.000 1.415 63 G CA -0.256 44.846 45.100 0.002 0.000 0.887 63 G HN 0.771 nan 8.290 nan 0.000 0.627 64 A N 1.459 124.279 122.820 0.001 0.000 3.774 64 A HA 0.817 5.137 4.320 -0.000 0.000 0.171 64 A C 0.538 178.125 177.584 0.005 0.000 1.655 64 A CA 0.021 52.058 52.037 0.000 0.000 1.543 64 A CB 0.020 19.019 19.000 -0.002 0.000 1.659 64 A HN 0.751 nan 8.150 nan 0.000 0.636 65 D N 2.017 122.419 120.400 0.005 0.000 2.660 65 D HA -0.052 4.588 4.640 -0.000 0.000 0.253 65 D C 1.474 177.779 176.300 0.009 0.000 1.256 65 D CA 0.302 54.306 54.000 0.007 0.000 0.914 65 D CB 0.302 41.106 40.800 0.006 0.000 1.137 65 D HN 0.448 nan 8.370 nan 0.000 0.542 66 I N 0.250 120.826 120.570 0.010 0.000 2.850 66 I HA -0.200 3.970 4.170 -0.000 0.000 0.266 66 I C 0.826 176.950 176.117 0.011 0.000 1.257 66 I CA 0.919 62.226 61.300 0.012 0.000 1.465 66 I CB -0.600 37.408 38.000 0.013 0.000 1.091 66 I HN -0.022 nan 8.210 nan 0.000 0.467 67 D N 2.381 122.788 120.400 0.010 0.000 2.271 67 D HA -0.146 4.494 4.640 -0.000 0.000 0.207 67 D C 0.373 176.679 176.300 0.010 0.000 0.983 67 D CA 1.538 55.544 54.000 0.010 0.000 0.878 67 D CB -0.236 40.569 40.800 0.009 0.000 0.920 67 D HN 0.691 nan 8.370 nan 0.000 0.479 68 D N 0.015 120.421 120.400 0.010 0.000 2.613 68 D HA 0.191 4.831 4.640 -0.000 0.000 0.312 68 D C -0.487 175.820 176.300 0.011 0.000 1.202 68 D CA -0.448 53.559 54.000 0.010 0.000 0.825 68 D CB 0.002 40.808 40.800 0.009 0.000 1.113 68 D HN -0.072 nan 8.370 nan 0.000 0.502 69 L N 1.036 122.266 121.223 0.013 0.000 2.529 69 L HA 0.244 4.584 4.340 -0.000 0.000 0.246 69 L C -0.178 176.702 176.870 0.016 0.000 1.394 69 L CA -0.620 54.229 54.840 0.014 0.000 0.906 69 L CB 1.032 43.099 42.059 0.014 0.000 1.170 69 L HN -0.091 nan 8.230 nan 0.000 0.501 70 K N 0.640 121.050 120.400 0.016 0.000 2.367 70 K HA 0.018 4.338 4.320 -0.000 0.000 0.275 70 K C 0.352 176.964 176.600 0.021 0.000 1.125 70 K CA 0.159 56.457 56.287 0.018 0.000 1.133 70 K CB 0.410 32.921 32.500 0.018 0.000 0.875 70 K HN 0.180 nan 8.250 nan 0.000 0.467 71 V N 5.810 125.736 119.914 0.021 0.000 2.459 71 V HA -0.115 4.005 4.120 -0.000 0.000 0.255 71 V C 1.069 177.182 176.094 0.032 0.000 1.015 71 V CA 0.675 62.989 62.300 0.024 0.000 1.163 71 V CB -1.064 30.771 31.823 0.020 0.000 1.109 71 V HN 0.999 nan 8.190 nan 0.000 0.473 72 T N 5.187 119.763 114.554 0.037 0.000 2.845 72 T HA 0.042 4.392 4.350 -0.000 0.000 0.224 72 T C 0.854 175.595 174.700 0.069 0.000 1.102 72 T CA 0.241 62.369 62.100 0.047 0.000 1.937 72 T CB -0.164 68.732 68.868 0.047 0.000 1.225 72 T HN 0.552 nan 8.240 nan 0.000 0.383 73 K N 1.951 122.409 120.400 0.096 0.000 2.414 73 K HA 0.407 4.727 4.320 -0.000 0.000 0.272 73 K C -0.263 176.429 176.600 0.154 0.000 0.993 73 K CA 0.082 56.472 56.287 0.171 0.000 0.964 73 K CB 0.418 33.069 32.500 0.253 0.000 0.925 73 K HN 0.642 nan 8.250 nan 0.000 0.487 74 I N 3.192 123.900 120.570 0.229 0.000 2.710 74 I HA 0.277 4.447 4.170 -0.000 0.000 0.283 74 I C -2.015 174.230 176.117 0.214 0.000 1.355 74 I CA -0.734 60.624 61.300 0.098 0.000 1.094 74 I CB 0.714 38.743 38.000 0.049 0.000 1.365 74 I HN 0.588 nan 8.210 nan 0.000 0.435 75 F N 6.761 126.726 119.950 0.024 0.000 2.622 75 F HA 0.657 5.184 4.527 -0.000 0.000 0.318 75 F C -1.489 174.332 175.800 0.034 0.000 1.135 75 F CA -1.110 56.905 58.000 0.025 0.000 1.015 75 F CB 0.650 39.663 39.000 0.023 0.000 1.275 75 F HN 0.192 nan 8.300 nan 0.000 0.457 76 V N 1.969 121.960 119.914 0.128 0.000 2.617 76 V HA 0.758 4.878 4.120 -0.000 0.000 0.298 76 V C -1.157 175.027 176.094 0.150 0.000 1.048 76 V CA 0.103 62.449 62.300 0.076 0.000 0.964 76 V CB 1.779 33.622 31.823 0.034 0.000 1.004 76 V HN 0.925 nan 8.190 nan 0.000 0.466 77 D N 2.855 123.339 120.400 0.140 0.000 2.601 77 D HA 0.433 5.073 4.640 -0.000 0.000 0.230 77 D C -1.075 175.271 176.300 0.077 0.000 1.106 77 D CA -0.594 53.496 54.000 0.150 0.000 0.873 77 D CB 1.515 42.449 40.800 0.223 0.000 1.515 77 D HN 0.715 nan 8.370 nan 0.000 0.468 78 E N 0.423 120.652 120.200 0.049 0.000 2.384 78 E HA 0.427 4.777 4.350 -0.000 0.000 0.266 78 E C 0.254 176.809 176.600 -0.074 0.000 1.012 78 E CA -0.266 56.122 56.400 -0.019 0.000 0.901 78 E CB 1.005 30.703 29.700 -0.003 0.000 0.967 78 E HN 0.481 nan 8.360 nan 0.000 0.435 79 G N 2.858 111.534 108.800 -0.207 0.000 2.857 79 G HA2 0.349 4.309 3.960 -0.000 0.000 0.217 79 G HA3 0.349 4.309 3.960 -0.000 0.000 0.217 79 G C -2.316 172.490 174.900 -0.157 0.000 1.357 79 G CA -0.885 44.015 45.100 -0.333 0.000 1.033 79 G HN 0.404 nan 8.290 nan 0.000 0.571 80 P HA 0.248 nan 4.420 nan 0.000 0.279 80 P C -0.342 176.897 177.300 -0.102 0.000 1.318 80 P CA -0.063 62.974 63.100 -0.105 0.000 0.819 80 P CB 0.958 32.575 31.700 -0.138 0.000 0.927 81 S N 4.245 119.904 115.700 -0.069 0.000 2.533 81 S HA 0.203 4.673 4.470 -0.000 0.000 0.282 81 S C 0.675 175.245 174.600 -0.050 0.000 1.304 81 S CA -0.135 58.031 58.200 -0.057 0.000 1.063 81 S CB 0.006 63.182 63.200 -0.040 0.000 0.881 81 S HN 0.403 nan 8.310 nan 0.000 0.493 82 M N 4.312 123.883 119.600 -0.049 0.000 2.113 82 M HA 0.242 4.722 4.480 -0.000 0.000 0.352 82 M C -0.158 176.126 176.300 -0.026 0.000 1.170 82 M CA -0.719 54.558 55.300 -0.039 0.000 1.053 82 M CB 0.826 33.401 32.600 -0.041 0.000 1.601 82 M HN 0.337 nan 8.290 nan 0.000 0.459 83 K N 3.571 123.959 120.400 -0.020 0.000 2.322 83 K HA 0.465 4.785 4.320 -0.000 0.000 0.283 83 K C -0.378 176.215 176.600 -0.012 0.000 1.042 83 K CA -0.147 56.132 56.287 -0.015 0.000 0.958 83 K CB 1.062 33.556 32.500 -0.011 0.000 0.984 83 K HN 0.584 nan 8.250 nan 0.000 0.473 84 R N 1.132 121.625 120.500 -0.011 0.000 2.831 84 R HA 0.549 4.889 4.340 -0.000 0.000 0.266 84 R C -1.256 175.039 176.300 -0.007 0.000 1.051 84 R CA -0.744 55.350 56.100 -0.009 0.000 0.943 84 R CB 1.018 31.311 30.300 -0.010 0.000 1.228 84 R HN 0.600 nan 8.270 nan 0.000 0.467 85 I N -0.924 119.642 120.570 -0.006 0.000 2.582 85 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 85 I C -0.979 175.135 176.117 -0.005 0.000 1.066 85 I CA -0.768 60.529 61.300 -0.005 0.000 1.053 85 I CB 2.046 40.043 38.000 -0.004 0.000 1.241 85 I HN 0.276 nan 8.210 nan 0.000 0.421 86 M N 6.877 126.474 119.600 -0.005 0.000 2.053 86 M HA 0.472 4.952 4.480 -0.000 0.000 0.297 86 M C -2.791 173.506 176.300 -0.004 0.000 0.921 86 M CA -2.513 52.784 55.300 -0.004 0.000 0.918 86 M CB 2.150 34.747 32.600 -0.005 0.000 1.499 86 M HN 0.446 nan 8.290 nan 0.000 0.422 87 P HA 0.222 nan 4.420 nan 0.000 0.269 87 P C -0.630 176.669 177.300 -0.003 0.000 1.252 87 P CA 0.083 63.181 63.100 -0.003 0.000 0.780 87 P CB 0.831 32.530 31.700 -0.002 0.000 0.829 88 R N 2.571 123.070 120.500 -0.003 0.000 2.730 88 R HA 0.681 5.021 4.340 -0.000 0.000 0.228 88 R C 0.373 176.672 176.300 -0.002 0.000 1.312 88 R CA -0.669 55.429 56.100 -0.002 0.000 1.093 88 R CB 0.656 30.954 30.300 -0.003 0.000 1.583 88 R HN 0.485 nan 8.270 nan 0.000 0.535 89 A N 0.763 123.581 122.820 -0.002 0.000 2.448 89 A HA 0.155 4.475 4.320 -0.000 0.000 0.239 89 A C -0.217 177.366 177.584 -0.002 0.000 1.080 89 A CA 0.360 52.396 52.037 -0.002 0.000 0.779 89 A CB -0.007 18.992 19.000 -0.002 0.000 1.026 89 A HN 0.831 nan 8.150 nan 0.000 0.499 90 K N -0.671 119.728 120.400 -0.001 0.000 3.426 90 K HA -0.219 4.101 4.320 -0.000 0.000 0.315 90 K C 0.766 177.365 176.600 -0.001 0.000 1.293 90 K CA 1.104 57.391 56.287 -0.001 0.000 0.955 90 K CB -2.112 30.387 32.500 -0.001 0.000 1.238 90 K HN 2.475 nan 8.250 nan 0.000 0.441 91 G N 0.896 109.696 108.800 -0.001 0.000 2.291 91 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.271 91 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.271 91 G C -0.374 174.525 174.900 -0.002 0.000 1.099 91 G CA 0.518 45.617 45.100 -0.001 0.000 0.919 91 G HN 0.310 nan 8.290 nan 0.000 0.496 92 R N -0.248 120.251 120.500 -0.002 0.000 2.514 92 R HA 0.723 5.063 4.340 -0.000 0.000 0.301 92 R C 0.305 176.603 176.300 -0.002 0.000 0.962 92 R CA 0.034 56.133 56.100 -0.002 0.000 0.882 92 R CB 1.786 32.085 30.300 -0.002 0.000 1.143 92 R HN 0.584 nan 8.270 nan 0.000 0.452 93 A N 2.728 125.547 122.820 -0.002 0.000 2.292 93 A HA 0.413 4.733 4.320 -0.000 0.000 0.319 93 A C -0.843 176.739 177.584 -0.003 0.000 1.206 93 A CA -0.690 51.345 52.037 -0.003 0.000 0.835 93 A CB 0.702 19.700 19.000 -0.003 0.000 1.164 93 A HN 0.623 nan 8.150 nan 0.000 0.505 94 D N -0.059 120.338 120.400 -0.004 0.000 2.437 94 D HA 0.517 5.157 4.640 -0.000 0.000 0.259 94 D C 1.109 177.406 176.300 -0.005 0.000 1.118 94 D CA -0.454 53.543 54.000 -0.004 0.000 1.017 94 D CB 0.964 41.761 40.800 -0.005 0.000 1.120 94 D HN 0.486 nan 8.370 nan 0.000 0.541 95 R N 0.384 120.880 120.500 -0.006 0.000 2.128 95 R HA 0.249 4.589 4.340 -0.000 0.000 0.211 95 R C 0.520 176.815 176.300 -0.009 0.000 1.067 95 R CA 0.042 56.138 56.100 -0.007 0.000 1.010 95 R CB -0.336 29.960 30.300 -0.007 0.000 0.922 95 R HN 0.606 nan 8.270 nan 0.000 0.457 96 I N 2.538 123.103 120.570 -0.009 0.000 3.672 96 I HA -0.228 3.942 4.170 -0.000 0.000 0.126 96 I C -1.287 174.822 176.117 -0.014 0.000 1.009 96 I CA -0.121 61.173 61.300 -0.011 0.000 2.742 96 I CB -0.011 37.983 38.000 -0.010 0.000 1.271 96 I HN 0.060 nan 8.210 nan 0.000 0.342 97 L N 7.464 128.677 121.223 -0.015 0.000 2.410 97 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 97 L C 0.806 177.661 176.870 -0.024 0.000 1.152 97 L CA 0.511 55.339 54.840 -0.020 0.000 0.855 97 L CB 0.806 42.853 42.059 -0.020 0.000 1.129 97 L HN 0.478 nan 8.230 nan 0.000 0.463 98 K N 4.675 125.058 120.400 -0.029 0.000 2.356 98 K HA 0.341 4.661 4.320 -0.000 0.000 0.243 98 K C -0.045 176.527 176.600 -0.047 0.000 1.072 98 K CA -0.528 55.739 56.287 -0.034 0.000 1.014 98 K CB 1.045 33.526 32.500 -0.030 0.000 1.523 98 K HN 0.456 nan 8.250 nan 0.000 0.455 99 R N 0.473 120.944 120.500 -0.048 0.000 2.774 99 R HA 0.111 4.451 4.340 -0.000 0.000 0.269 99 R C 1.205 177.456 176.300 -0.082 0.000 1.068 99 R CA 0.339 56.401 56.100 -0.063 0.000 1.180 99 R CB 0.560 30.827 30.300 -0.054 0.000 1.077 99 R HN 0.627 nan 8.270 nan 0.000 0.513 100 T N -2.682 111.804 114.554 -0.114 0.000 2.586 100 T HA 0.689 5.039 4.350 -0.000 0.000 0.224 100 T C -0.517 174.085 174.700 -0.163 0.000 0.878 100 T CA -0.295 61.719 62.100 -0.144 0.000 1.153 100 T CB 1.167 69.918 68.868 -0.195 0.000 1.777 100 T HN 0.657 nan 8.240 nan 0.000 0.522 101 S N -0.547 115.013 115.700 -0.233 0.000 2.680 101 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 101 S C -2.044 172.420 174.600 -0.226 0.000 1.055 101 S CA -1.030 57.046 58.200 -0.207 0.000 0.849 101 S CB 0.652 63.787 63.200 -0.109 0.000 1.068 101 S HN 0.922 nan 8.310 nan 0.000 0.453 102 H N 1.149 120.231 119.070 0.020 0.000 2.736 102 H HA 0.447 5.003 4.556 0.000 0.000 0.271 102 H C -0.836 174.486 175.328 -0.010 0.000 1.184 102 H CA -0.761 55.309 56.048 0.037 0.000 1.378 102 H CB 0.431 30.222 29.762 0.049 0.000 1.428 102 H HN 0.506 nan 8.280 nan 0.000 0.500 103 I N 3.115 123.748 120.570 0.106 0.000 2.471 103 I HA -0.044 4.126 4.170 -0.000 0.000 0.294 103 I C 0.681 176.751 176.117 -0.078 0.000 1.123 103 I CA 0.516 61.815 61.300 -0.002 0.000 1.336 103 I CB 0.013 38.015 38.000 0.004 0.000 1.430 103 I HN 0.285 nan 8.210 nan 0.000 0.533 104 T N 5.902 120.300 114.554 -0.259 0.000 2.767 104 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 104 T C -0.084 174.338 174.700 -0.462 0.000 0.963 104 T CA -0.507 61.324 62.100 -0.449 0.000 1.019 104 T CB 1.113 69.460 68.868 -0.868 0.000 0.923 104 T HN 0.165 nan 8.240 nan 0.000 0.468 105 V N 3.836 123.596 119.914 -0.258 0.000 2.709 105 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 105 V C -0.644 175.401 176.094 -0.082 0.000 1.062 105 V CA -0.772 61.438 62.300 -0.151 0.000 0.901 105 V CB 2.229 34.005 31.823 -0.078 0.000 1.003 105 V HN 0.712 nan 8.190 nan 0.000 0.425 106 V N 4.708 124.604 119.914 -0.030 0.000 2.569 106 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 106 V C -0.679 175.430 176.094 0.025 0.000 1.044 106 V CA -0.660 61.649 62.300 0.014 0.000 0.874 106 V CB 2.041 33.901 31.823 0.061 0.000 1.002 106 V HN 0.645 nan 8.190 nan 0.000 0.424 107 V N 4.537 124.462 119.914 0.019 0.000 2.380 107 V HA 0.687 4.807 4.120 -0.000 0.000 0.286 107 V C 0.040 176.147 176.094 0.021 0.000 1.015 107 V CA 0.341 62.653 62.300 0.020 0.000 0.834 107 V CB 1.664 33.496 31.823 0.014 0.000 1.009 107 V HN 0.937 nan 8.190 nan 0.000 0.428 108 S N 3.328 119.043 115.700 0.024 0.000 2.647 108 S HA 0.362 4.832 4.470 -0.000 0.000 0.284 108 S C 0.998 175.609 174.600 0.018 0.000 1.134 108 S CA 0.415 58.628 58.200 0.022 0.000 1.027 108 S CB 1.521 64.736 63.200 0.025 0.000 1.180 108 S HN 1.039 nan 8.310 nan 0.000 0.521 109 D N -0.488 119.922 120.400 0.016 0.000 2.327 109 D HA 0.133 4.773 4.640 -0.000 0.000 0.205 109 D C 0.921 177.229 176.300 0.013 0.000 0.989 109 D CA 0.355 54.363 54.000 0.013 0.000 0.873 109 D CB 0.217 41.023 40.800 0.011 0.000 0.955 109 D HN 0.272 nan 8.370 nan 0.000 0.515 110 R N 0.000 120.508 120.500 0.014 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.108 56.100 0.013 0.000 0.921 110 R CB 0.000 30.307 30.300 0.012 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535