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 2vhn_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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 2.458 122.658 120.200 0.000 0.000 2.614 2 E HA 0.084 4.434 4.350 -0.000 0.000 0.321 2 E C -0.471 176.132 176.600 0.005 0.000 1.354 2 E CA 0.649 57.049 56.400 0.000 0.000 1.469 2 E CB -0.505 29.194 29.700 -0.001 0.000 1.197 2 E HN 0.730 nan 8.360 nan 0.000 0.497 3 T N 0.761 115.318 114.554 0.005 0.000 0.551 3 T HA -0.223 4.127 4.350 -0.000 0.000 0.772 3 T C 0.098 174.809 174.700 0.018 0.000 0.992 3 T CA 0.515 62.620 62.100 0.009 0.000 4.070 3 T CB -0.391 68.481 68.868 0.007 0.000 2.299 3 T HN 0.346 nan 8.240 nan 0.000 0.397 4 I N 2.801 123.384 120.570 0.021 0.000 3.170 4 I HA 0.804 4.974 4.170 -0.000 0.000 0.312 4 I C 0.281 176.412 176.117 0.023 0.000 1.085 4 I CA -1.166 60.154 61.300 0.033 0.000 0.999 4 I CB 2.235 40.261 38.000 0.043 0.000 1.233 4 I HN 0.866 nan 8.210 nan 0.000 0.467 5 A N 2.829 125.665 122.820 0.026 0.000 2.599 5 A HA 0.333 4.653 4.320 -0.000 0.000 0.300 5 A C -0.636 176.952 177.584 0.006 0.000 1.151 5 A CA -0.867 51.174 52.037 0.006 0.000 0.883 5 A CB 0.389 19.388 19.000 -0.001 0.000 1.480 5 A HN 0.596 nan 8.150 nan 0.000 0.401 6 K N 1.225 121.624 120.400 -0.002 0.000 2.155 6 K HA 0.480 4.800 4.320 -0.000 0.000 0.237 6 K C 0.232 176.834 176.600 0.004 0.000 1.040 6 K CA -0.304 55.988 56.287 0.008 0.000 0.912 6 K CB 0.942 33.434 32.500 -0.013 0.000 1.137 6 K HN 0.689 nan 8.250 nan 0.000 0.498 7 H N -0.089 118.975 119.070 -0.009 0.000 3.451 7 H HA 0.299 4.855 4.556 -0.000 0.000 0.250 7 H C -0.515 174.807 175.328 -0.010 0.000 1.398 7 H CA 0.002 56.051 56.048 0.001 0.000 1.896 7 H CB 0.734 30.512 29.762 0.027 0.000 1.575 7 H HN 0.370 nan 8.280 nan 0.000 0.539 8 R N 0.291 121.011 120.500 0.367 0.000 5.765 8 R HA -0.068 4.272 4.340 -0.000 0.000 0.271 8 R C -1.078 175.361 176.300 0.231 0.000 0.786 8 R CA 0.511 56.786 56.100 0.291 0.000 1.465 8 R CB -1.742 28.493 30.300 -0.109 0.000 1.429 8 R HN 0.988 nan 8.270 nan 0.000 0.703 9 H N 0.222 119.405 119.070 0.190 0.000 1.967 9 H HA -0.386 4.170 4.556 -0.000 0.000 0.090 9 H C 1.321 176.519 175.328 -0.217 0.000 0.617 9 H CA 2.843 58.840 56.048 -0.085 0.000 1.836 9 H CB -1.635 28.123 29.762 -0.005 0.000 2.161 9 H HN 1.412 nan 8.280 nan 0.000 0.950 10 A N 1.010 123.786 122.820 -0.074 0.000 4.320 10 A HA -0.313 4.007 4.320 -0.000 0.000 0.253 10 A C 1.064 178.550 177.584 -0.163 0.000 0.699 10 A CA 3.349 55.182 52.037 -0.339 0.000 1.188 10 A CB -1.881 16.453 19.000 -1.111 0.000 1.126 10 A HN 1.880 nan 8.150 nan 0.000 0.699 11 R N -1.994 118.434 120.500 -0.119 0.000 1.955 11 R HA 0.150 4.490 4.340 -0.000 0.000 0.380 11 R C -0.378 175.868 176.300 -0.089 0.000 1.164 11 R CA 2.121 58.169 56.100 -0.087 0.000 0.888 11 R CB -1.837 28.434 30.300 -0.048 0.000 2.758 11 R HN 2.082 nan 8.270 nan 0.000 0.488 12 S N 2.843 118.488 115.700 -0.091 0.000 4.260 12 S HA 0.279 4.749 4.470 -0.000 0.000 0.073 12 S C -0.641 173.917 174.600 -0.069 0.000 0.861 12 S CA 1.081 59.239 58.200 -0.070 0.000 0.846 12 S CB -1.200 61.964 63.200 -0.060 0.000 0.866 12 S HN 2.284 nan 8.310 nan 0.000 0.753 13 S N 0.595 116.250 115.700 -0.075 0.000 3.568 13 S HA 0.015 4.485 4.470 -0.000 0.000 0.835 13 S C 1.241 175.804 174.600 -0.062 0.000 1.288 13 S CA 0.898 59.059 58.200 -0.064 0.000 0.971 13 S CB -1.033 62.140 63.200 -0.045 0.000 0.503 13 S HN 2.078 nan 8.310 nan 0.000 0.380 14 A N 3.607 126.395 122.820 -0.054 0.000 1.831 14 A HA 0.001 4.321 4.320 -0.000 0.000 0.213 14 A C 2.150 179.719 177.584 -0.025 0.000 1.223 14 A CA 1.531 53.542 52.037 -0.043 0.000 0.604 14 A CB -1.171 17.806 19.000 -0.037 0.000 0.878 14 A HN 1.283 nan 8.150 nan 0.000 0.450 15 Q N -0.194 119.595 119.800 -0.018 0.000 2.135 15 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 15 Q C 1.803 177.799 176.000 -0.007 0.000 0.981 15 Q CA 1.675 57.473 55.803 -0.008 0.000 0.856 15 Q CB -0.432 28.302 28.738 -0.006 0.000 0.902 15 Q HN 0.589 nan 8.270 nan 0.000 0.425 16 K N 0.658 121.050 120.400 -0.014 0.000 2.103 16 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 16 K C 2.121 178.717 176.600 -0.007 0.000 1.048 16 K CA 1.865 58.145 56.287 -0.012 0.000 0.930 16 K CB 0.003 32.492 32.500 -0.018 0.000 0.716 16 K HN 0.384 nan 8.250 nan 0.000 0.444 17 V N -2.501 117.406 119.914 -0.011 0.000 3.621 17 V HA 0.169 4.289 4.120 -0.000 0.000 0.263 17 V C 1.914 178.012 176.094 0.007 0.000 1.272 17 V CA 0.073 62.370 62.300 -0.004 0.000 1.080 17 V CB 0.219 32.032 31.823 -0.016 0.000 0.816 17 V HN 0.049 nan 8.190 nan 0.000 0.451 18 R N 0.882 121.387 120.500 0.007 0.000 2.127 18 R HA 0.008 4.348 4.340 -0.000 0.000 0.238 18 R C 1.775 178.090 176.300 0.024 0.000 1.134 18 R CA 1.598 57.711 56.100 0.022 0.000 0.975 18 R CB -0.852 29.461 30.300 0.021 0.000 0.865 18 R HN 0.635 nan 8.270 nan 0.000 0.447 19 L N -0.504 120.729 121.223 0.017 0.000 1.892 19 L HA -0.259 4.081 4.340 -0.000 0.000 0.233 19 L C 2.426 179.309 176.870 0.022 0.000 1.090 19 L CA 1.840 56.691 54.840 0.018 0.000 0.821 19 L CB -1.309 40.758 42.059 0.013 0.000 0.896 19 L HN 0.093 nan 8.230 nan 0.000 0.428 20 V N 0.652 120.578 119.914 0.020 0.000 2.282 20 V HA -0.436 3.684 4.120 -0.000 0.000 0.253 20 V C 1.707 177.818 176.094 0.029 0.000 1.048 20 V CA 2.290 64.605 62.300 0.024 0.000 1.095 20 V CB -0.855 30.982 31.823 0.022 0.000 0.742 20 V HN 0.604 nan 8.190 nan 0.000 0.483 21 A N -0.553 122.286 122.820 0.033 0.000 2.558 21 A HA 0.082 4.402 4.320 -0.000 0.000 0.235 21 A C 1.067 178.678 177.584 0.045 0.000 1.677 21 A CA 1.099 53.161 52.037 0.041 0.000 1.531 21 A CB -0.928 18.103 19.000 0.051 0.000 0.841 21 A HN 0.843 nan 8.150 nan 0.000 0.631 22 D N -1.097 119.325 120.400 0.036 0.000 2.461 22 D HA 0.070 4.710 4.640 -0.000 0.000 0.266 22 D C 1.503 177.820 176.300 0.028 0.000 1.085 22 D CA -0.040 53.980 54.000 0.034 0.000 0.887 22 D CB 0.109 40.927 40.800 0.030 0.000 1.309 22 D HN 0.307 nan 8.370 nan 0.000 0.498 23 L N 1.266 122.505 121.223 0.027 0.000 2.622 23 L HA 0.045 4.385 4.340 -0.000 0.000 0.233 23 L C 0.696 177.579 176.870 0.023 0.000 1.156 23 L CA 0.941 55.796 54.840 0.024 0.000 0.866 23 L CB -0.145 41.929 42.059 0.025 0.000 0.980 23 L HN 0.133 nan 8.230 nan 0.000 0.448 24 I N -1.806 118.779 120.570 0.026 0.000 3.947 24 I HA 0.086 4.256 4.170 -0.000 0.000 0.327 24 I C 1.333 177.467 176.117 0.027 0.000 1.519 24 I CA -0.134 61.181 61.300 0.024 0.000 1.122 24 I CB -0.601 37.415 38.000 0.027 0.000 1.146 24 I HN 0.115 nan 8.210 nan 0.000 0.442 25 R N 2.322 122.838 120.500 0.027 0.000 0.606 25 R HA 0.403 4.743 4.340 -0.000 0.000 0.045 25 R C 1.262 177.572 176.300 0.016 0.000 0.455 25 R CA 0.153 56.268 56.100 0.025 0.000 2.173 25 R CB -1.414 28.899 30.300 0.023 0.000 0.492 25 R HN 0.106 nan 8.270 nan 0.000 0.806 26 G N 0.668 109.474 108.800 0.010 0.000 2.341 26 G HA2 0.139 4.099 3.960 -0.000 0.000 0.231 26 G HA3 0.139 4.099 3.960 -0.000 0.000 0.231 26 G C -0.702 174.202 174.900 0.007 0.000 1.206 26 G CA 0.535 45.638 45.100 0.006 0.000 0.865 26 G HN 0.532 nan 8.290 nan 0.000 0.515 27 K N 0.343 120.746 120.400 0.005 0.000 2.197 27 K HA -0.186 4.134 4.320 -0.000 0.000 0.842 27 K C 1.109 177.712 176.600 0.005 0.000 2.124 27 K CA 0.742 57.032 56.287 0.004 0.000 1.411 27 K CB -0.988 31.515 32.500 0.005 0.000 2.664 27 K HN 0.853 nan 8.250 nan 0.000 0.205 28 K N -2.372 118.030 120.400 0.003 0.000 11.088 28 K HA -0.333 3.987 4.320 -0.000 0.000 0.518 28 K C 0.853 177.453 176.600 -0.000 0.000 0.411 28 K CA 2.742 59.030 56.287 0.002 0.000 1.873 28 K CB -1.868 30.634 32.500 0.002 0.000 0.794 28 K HN 0.944 nan 8.250 nan 0.000 1.246 29 V N -1.976 117.938 119.914 0.001 0.000 1.641 29 V HA -0.399 3.721 4.120 -0.000 0.000 0.051 29 V C 1.274 177.365 176.094 -0.006 0.000 0.896 29 V CA 2.507 64.806 62.300 -0.000 0.000 1.748 29 V CB -1.555 30.269 31.823 0.001 0.000 1.701 29 V HN 0.573 nan 8.190 nan 0.000 0.822 30 S N -2.808 112.887 115.700 -0.010 0.000 3.552 30 S HA 0.034 4.504 4.470 -0.000 0.000 0.251 30 S C 1.096 175.683 174.600 -0.022 0.000 1.119 30 S CA 0.440 58.631 58.200 -0.016 0.000 0.830 30 S CB 0.149 63.342 63.200 -0.012 0.000 0.946 30 S HN 0.663 nan 8.310 nan 0.000 0.470 31 Q N 1.350 121.142 119.800 -0.013 0.000 2.476 31 Q HA 0.169 4.509 4.340 -0.000 0.000 0.215 31 Q C 0.458 176.451 176.000 -0.011 0.000 0.966 31 Q CA 0.567 56.363 55.803 -0.011 0.000 0.976 31 Q CB -0.160 28.577 28.738 -0.001 0.000 0.988 31 Q HN 0.471 nan 8.270 nan 0.000 0.526 32 A N -0.335 122.475 122.820 -0.018 0.000 2.661 32 A HA 0.235 4.555 4.320 -0.000 0.000 0.278 32 A C 0.813 178.380 177.584 -0.028 0.000 1.090 32 A CA -0.362 51.666 52.037 -0.015 0.000 0.969 32 A CB 0.592 19.591 19.000 -0.002 0.000 1.240 32 A HN 0.397 nan 8.150 nan 0.000 0.578 33 L N -0.586 120.608 121.223 -0.048 0.000 2.609 33 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 33 L C 1.011 177.804 176.870 -0.127 0.000 1.087 33 L CA 0.535 55.335 54.840 -0.066 0.000 0.874 33 L CB -0.302 41.724 42.059 -0.055 0.000 1.114 33 L HN 0.307 nan 8.230 nan 0.000 0.488 34 D N 0.712 121.027 120.400 -0.142 0.000 2.123 34 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 34 D C 1.895 178.066 176.300 -0.215 0.000 0.976 34 D CA 1.111 54.964 54.000 -0.245 0.000 0.831 34 D CB 0.642 41.357 40.800 -0.140 0.000 0.974 34 D HN 0.258 nan 8.370 nan 0.000 0.469 35 I N 0.576 121.099 120.570 -0.079 0.000 3.735 35 I HA -0.093 4.077 4.170 -0.000 0.000 0.310 35 I C 0.802 176.919 176.117 -0.001 0.000 1.270 35 I CA 0.188 61.483 61.300 -0.008 0.000 1.207 35 I CB 0.209 38.216 38.000 0.012 0.000 1.013 35 I HN -0.133 nan 8.210 nan 0.000 0.452 36 L N -0.505 120.695 121.223 -0.038 0.000 2.515 36 L HA 0.085 4.425 4.340 -0.000 0.000 0.202 36 L C 2.326 179.182 176.870 -0.024 0.000 1.056 36 L CA 1.311 56.143 54.840 -0.014 0.000 0.847 36 L CB -1.038 41.011 42.059 -0.017 0.000 1.131 36 L HN 0.035 nan 8.230 nan 0.000 0.484 37 T N -1.391 113.096 114.554 -0.113 0.000 2.918 37 T HA -0.217 4.133 4.350 -0.000 0.000 0.271 37 T C 1.508 176.195 174.700 -0.021 0.000 1.104 37 T CA 1.763 63.775 62.100 -0.146 0.000 1.114 37 T CB -0.052 68.633 68.868 -0.305 0.000 0.855 37 T HN 0.172 nan 8.240 nan 0.000 0.518 38 Y N 0.262 120.568 120.300 0.009 0.000 2.539 38 Y HA 0.386 4.936 4.550 -0.000 0.000 0.284 38 Y C 1.706 177.610 175.900 0.008 0.000 1.134 38 Y CA -0.415 57.690 58.100 0.008 0.000 1.251 38 Y CB -0.781 37.683 38.460 0.007 0.000 1.260 38 Y HN 0.023 nan 8.280 nan 0.000 0.528 39 T N 2.316 116.974 114.554 0.174 0.000 2.793 39 T HA 0.059 4.409 4.350 -0.000 0.000 0.289 39 T C 0.055 174.798 174.700 0.072 0.000 0.956 39 T CA 0.019 62.179 62.100 0.099 0.000 1.177 39 T CB -0.530 68.379 68.868 0.070 0.000 0.897 39 T HN 0.196 nan 8.240 nan 0.000 0.533 40 N N 3.657 122.391 118.700 0.057 0.000 2.408 40 N HA 0.613 5.353 4.740 -0.000 0.000 0.260 40 N C -0.129 175.400 175.510 0.032 0.000 1.242 40 N CA -0.239 52.838 53.050 0.045 0.000 0.959 40 N CB 0.632 39.141 38.487 0.036 0.000 1.201 40 N HN 0.899 nan 8.380 nan 0.000 0.511 41 K N -1.492 118.924 120.400 0.027 0.000 9.391 41 K HA -0.155 4.165 4.320 -0.000 0.000 0.979 41 K C -0.495 176.117 176.600 0.019 0.000 1.543 41 K CA -0.167 56.132 56.287 0.020 0.000 0.876 41 K CB -0.726 31.784 32.500 0.015 0.000 1.409 41 K HN 0.397 nan 8.250 nan 0.000 0.461 42 K N -0.205 120.204 120.400 0.014 0.000 2.273 42 K HA 0.274 4.594 4.320 -0.000 0.000 0.206 42 K C 2.103 178.710 176.600 0.011 0.000 1.072 42 K CA 0.724 57.018 56.287 0.012 0.000 0.953 42 K CB 0.149 32.652 32.500 0.005 0.000 1.043 42 K HN 0.571 nan 8.250 nan 0.000 0.477 43 A N 1.538 124.361 122.820 0.006 0.000 1.971 43 A HA -0.156 4.164 4.320 -0.000 0.000 0.222 43 A C 1.880 179.473 177.584 0.014 0.000 1.182 43 A CA 2.056 54.095 52.037 0.003 0.000 0.649 43 A CB -0.837 18.164 19.000 0.001 0.000 0.818 43 A HN 0.464 nan 8.150 nan 0.000 0.458 44 A N -0.796 122.035 122.820 0.019 0.000 2.840 44 A HA 0.489 4.809 4.320 -0.000 0.000 0.269 44 A C 0.842 178.441 177.584 0.025 0.000 1.439 44 A CA 0.590 52.641 52.037 0.024 0.000 1.083 44 A CB -0.371 18.645 19.000 0.026 0.000 1.019 44 A HN 0.616 nan 8.150 nan 0.000 0.607 45 V N -1.933 117.998 119.914 0.028 0.000 3.309 45 V HA 0.094 4.214 4.120 -0.000 0.000 0.268 45 V C 1.173 177.295 176.094 0.046 0.000 1.631 45 V CA 0.159 62.478 62.300 0.031 0.000 1.018 45 V CB -0.299 31.541 31.823 0.029 0.000 0.841 45 V HN 0.515 nan 8.190 nan 0.000 0.418 46 L N 1.684 122.939 121.223 0.054 0.000 2.672 46 L HA 0.142 4.482 4.340 -0.000 0.000 0.236 46 L C 1.585 178.518 176.870 0.105 0.000 1.186 46 L CA 0.593 55.490 54.840 0.096 0.000 0.977 46 L CB 0.056 42.147 42.059 0.054 0.000 1.203 46 L HN 0.469 nan 8.230 nan 0.000 0.448 47 V N -4.410 115.544 119.914 0.067 0.000 3.371 47 V HA 0.102 4.222 4.120 -0.000 0.000 0.246 47 V C 1.486 177.604 176.094 0.038 0.000 1.303 47 V CA -0.081 62.253 62.300 0.057 0.000 1.156 47 V CB -0.022 31.826 31.823 0.043 0.000 0.929 47 V HN 0.220 nan 8.190 nan 0.000 0.459 48 K N 1.029 121.446 120.400 0.028 0.000 3.165 48 K HA 0.267 4.587 4.320 -0.000 0.000 0.270 48 K C 0.919 177.525 176.600 0.009 0.000 1.111 48 K CA 0.189 56.483 56.287 0.011 0.000 1.216 48 K CB -0.268 32.233 32.500 0.001 0.000 1.229 48 K HN 0.493 nan 8.250 nan 0.000 0.435 49 K N -0.946 119.461 120.400 0.012 0.000 2.591 49 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 49 K C 0.907 177.493 176.600 -0.023 0.000 1.711 49 K CA 0.390 56.672 56.287 -0.008 0.000 1.059 49 K CB 0.892 33.386 32.500 -0.010 0.000 1.449 49 K HN 0.173 nan 8.250 nan 0.000 0.605 50 V N -0.011 119.900 119.914 -0.005 0.000 3.541 50 V HA 0.111 4.231 4.120 -0.000 0.000 0.267 50 V C 1.295 177.394 176.094 0.008 0.000 1.213 50 V CA 0.591 62.886 62.300 -0.007 0.000 1.149 50 V CB -0.052 31.790 31.823 0.031 0.000 0.822 50 V HN 0.157 nan 8.190 nan 0.000 0.462 51 L N -0.014 121.214 121.223 0.008 0.000 2.316 51 L HA 0.271 4.611 4.340 -0.000 0.000 0.207 51 L C 2.452 179.322 176.870 -0.001 0.000 1.070 51 L CA 1.439 56.283 54.840 0.008 0.000 0.820 51 L CB -0.197 41.867 42.059 0.008 0.000 0.992 51 L HN 0.389 nan 8.230 nan 0.000 0.466 52 E N -0.797 119.399 120.200 -0.007 0.000 2.204 52 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 52 E C 2.164 178.758 176.600 -0.010 0.000 0.989 52 E CA 1.025 57.419 56.400 -0.010 0.000 0.824 52 E CB 0.250 29.942 29.700 -0.014 0.000 0.756 52 E HN 0.276 nan 8.360 nan 0.000 0.477 53 S N 0.428 116.119 115.700 -0.015 0.000 2.329 53 S HA -0.071 4.399 4.470 -0.000 0.000 0.215 53 S C 1.872 176.471 174.600 -0.003 0.000 1.031 53 S CA 0.889 59.080 58.200 -0.016 0.000 0.985 53 S CB -0.131 63.048 63.200 -0.034 0.000 0.917 53 S HN 0.361 nan 8.310 nan 0.000 0.441 54 A N 0.100 122.920 122.820 0.001 0.000 2.253 54 A HA 0.129 4.449 4.320 -0.000 0.000 0.203 54 A C 1.447 179.037 177.584 0.010 0.000 1.272 54 A CA 0.661 52.704 52.037 0.010 0.000 0.847 54 A CB -0.630 18.381 19.000 0.018 0.000 0.772 54 A HN 0.554 nan 8.150 nan 0.000 0.494 55 I N -2.473 118.101 120.570 0.007 0.000 3.570 55 I HA 0.060 4.230 4.170 -0.000 0.000 0.270 55 I C 2.522 178.646 176.117 0.013 0.000 1.162 55 I CA 0.764 62.069 61.300 0.008 0.000 1.413 55 I CB -0.072 37.930 38.000 0.003 0.000 1.437 55 I HN 0.225 nan 8.210 nan 0.000 0.457 56 A N 0.788 123.616 122.820 0.014 0.000 2.070 56 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 56 A C 1.626 179.237 177.584 0.044 0.000 1.159 56 A CA 1.775 53.829 52.037 0.029 0.000 0.656 56 A CB -1.083 17.930 19.000 0.020 0.000 0.800 56 A HN 0.556 nan 8.150 nan 0.000 0.453 57 N N -0.528 118.189 118.700 0.029 0.000 2.521 57 N HA 0.155 4.895 4.740 -0.000 0.000 0.188 57 N C 1.027 176.548 175.510 0.018 0.000 1.146 57 N CA 0.435 53.503 53.050 0.030 0.000 0.893 57 N CB 0.021 38.519 38.487 0.018 0.000 0.975 57 N HN 0.510 nan 8.380 nan 0.000 0.451 58 A N -0.110 122.719 122.820 0.016 0.000 2.469 58 A HA 0.182 4.502 4.320 -0.000 0.000 0.245 58 A C 1.443 179.032 177.584 0.009 0.000 1.221 58 A CA -0.264 51.777 52.037 0.006 0.000 0.946 58 A CB 0.453 19.456 19.000 0.004 0.000 1.049 58 A HN 0.113 nan 8.150 nan 0.000 0.529 59 E N -0.875 119.342 120.200 0.027 0.000 2.052 59 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 59 E C 1.622 178.255 176.600 0.056 0.000 0.958 59 E CA 0.518 56.941 56.400 0.039 0.000 0.835 59 E CB -0.288 29.440 29.700 0.047 0.000 0.811 59 E HN 0.715 nan 8.360 nan 0.000 0.462 60 H N 0.762 119.827 119.070 -0.008 0.000 2.548 60 H HA 0.031 4.587 4.556 -0.000 0.000 0.268 60 H C 0.801 176.124 175.328 -0.008 0.000 0.975 60 H CA 1.209 57.252 56.048 -0.008 0.000 1.195 60 H CB 0.499 30.255 29.762 -0.009 0.000 1.397 60 H HN 0.134 nan 8.280 nan 0.000 0.572 61 N N 0.038 118.648 118.700 -0.149 0.000 2.523 61 N HA -0.012 4.728 4.740 -0.000 0.000 0.209 61 N C -0.151 175.286 175.510 -0.122 0.000 1.039 61 N CA 0.073 53.006 53.050 -0.195 0.000 1.002 61 N CB -0.389 38.054 38.487 -0.073 0.000 1.270 61 N HN 0.085 nan 8.380 nan 0.000 0.481 62 D N -0.090 120.274 120.400 -0.060 0.000 2.304 62 D HA 0.479 5.119 4.640 -0.000 0.000 0.247 62 D C 0.575 176.854 176.300 -0.034 0.000 1.089 62 D CA -0.119 53.856 54.000 -0.041 0.000 0.910 62 D CB 0.830 41.617 40.800 -0.022 0.000 1.199 62 D HN 0.338 nan 8.370 nan 0.000 0.426 63 G N -0.290 108.493 108.800 -0.029 0.000 2.569 63 G HA2 0.564 4.524 3.960 -0.000 0.000 0.249 63 G HA3 0.564 4.524 3.960 -0.000 0.000 0.249 63 G C -0.228 174.665 174.900 -0.012 0.000 1.216 63 G CA 0.440 45.528 45.100 -0.020 0.000 0.845 63 G HN 0.754 nan 8.290 nan 0.000 0.568 64 A N 0.867 123.682 122.820 -0.008 0.000 2.329 64 A HA 0.428 4.748 4.320 -0.000 0.000 0.276 64 A C -0.213 177.370 177.584 -0.001 0.000 1.010 64 A CA 0.706 52.741 52.037 -0.004 0.000 0.523 64 A CB -0.605 18.393 19.000 -0.003 0.000 1.635 64 A HN 1.437 nan 8.150 nan 0.000 0.748 65 D N -1.380 119.021 120.400 0.001 0.000 2.938 65 D HA 0.636 5.276 4.640 -0.000 0.000 0.089 65 D C -0.015 176.286 176.300 0.002 0.000 1.496 65 D CA 0.787 54.788 54.000 0.002 0.000 1.254 65 D CB 0.343 41.144 40.800 0.001 0.000 2.556 65 D HN 1.264 nan 8.370 nan 0.000 0.265 66 I N -0.887 119.683 120.570 0.001 0.000 3.176 66 I HA 0.200 4.370 4.170 -0.000 0.000 0.311 66 I C -0.757 175.360 176.117 -0.001 0.000 1.373 66 I CA -0.425 60.874 61.300 -0.001 0.000 0.938 66 I CB 2.302 40.301 38.000 -0.001 0.000 1.322 66 I HN 0.420 nan 8.210 nan 0.000 0.499 67 D N 0.642 121.041 120.400 -0.002 0.000 2.628 67 D HA -0.210 4.430 4.640 -0.000 0.000 0.161 67 D C 0.429 176.728 176.300 -0.001 0.000 1.667 67 D CA 2.070 56.069 54.000 -0.002 0.000 1.663 67 D CB -0.332 40.467 40.800 -0.001 0.000 1.324 67 D HN 0.593 nan 8.370 nan 0.000 0.418 68 D N -0.461 119.939 120.400 -0.001 0.000 2.301 68 D HA 0.385 5.025 4.640 -0.000 0.000 0.287 68 D C 1.137 177.437 176.300 -0.000 0.000 1.179 68 D CA 0.086 54.086 54.000 -0.001 0.000 1.060 68 D CB 0.093 40.893 40.800 -0.001 0.000 1.135 68 D HN 0.190 nan 8.370 nan 0.000 0.531 69 L N -0.989 120.234 121.223 0.000 0.000 0.596 69 L HA -0.267 4.073 4.340 -0.000 0.000 0.356 69 L C 0.827 177.698 176.870 0.002 0.000 0.994 69 L CA 0.881 55.722 54.840 0.001 0.000 1.223 69 L CB -1.152 40.909 42.059 0.003 0.000 0.044 69 L HN 0.735 nan 8.230 nan 0.000 0.093 70 K N -1.069 119.333 120.400 0.003 0.000 2.711 70 K HA 0.373 4.693 4.320 -0.000 0.000 0.197 70 K C -0.195 176.408 176.600 0.006 0.000 1.535 70 K CA 0.726 57.015 56.287 0.003 0.000 1.170 70 K CB 0.937 33.437 32.500 0.000 0.000 1.596 70 K HN 0.452 nan 8.250 nan 0.000 0.584 71 V N 1.979 121.899 119.914 0.009 0.000 6.629 71 V HA -0.199 3.921 4.120 -0.000 0.000 0.347 71 V C 0.523 176.624 176.094 0.012 0.000 0.444 71 V CA 1.212 63.522 62.300 0.016 0.000 0.717 71 V CB -2.368 29.466 31.823 0.018 0.000 0.354 71 V HN 0.565 nan 8.190 nan 0.000 0.961 72 T N -0.334 114.223 114.554 0.004 0.000 3.113 72 T HA 0.099 4.449 4.350 -0.000 0.000 0.256 72 T C 0.582 175.270 174.700 -0.020 0.000 1.131 72 T CA 1.386 63.482 62.100 -0.008 0.000 1.074 72 T CB -0.092 68.767 68.868 -0.014 0.000 0.944 72 T HN 0.560 nan 8.240 nan 0.000 0.516 73 K N 1.630 122.025 120.400 -0.009 0.000 2.571 73 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 73 K C -1.087 175.547 176.600 0.057 0.000 0.956 73 K CA -0.584 55.683 56.287 -0.032 0.000 0.822 73 K CB 2.186 34.613 32.500 -0.123 0.000 1.286 73 K HN 0.382 nan 8.250 nan 0.000 0.439 74 I N -0.412 120.221 120.570 0.104 0.000 2.769 74 I HA 0.748 4.918 4.170 -0.000 0.000 0.298 74 I C -1.118 175.243 176.117 0.407 0.000 1.128 74 I CA -1.170 60.291 61.300 0.268 0.000 1.031 74 I CB 1.940 40.039 38.000 0.165 0.000 1.235 74 I HN 0.434 nan 8.210 nan 0.000 0.423 75 F N 3.075 123.043 119.950 0.029 0.000 2.672 75 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 75 F C -1.408 174.417 175.800 0.041 0.000 1.113 75 F CA -1.842 56.176 58.000 0.030 0.000 0.996 75 F CB 0.616 39.633 39.000 0.028 0.000 1.286 75 F HN 0.405 nan 8.300 nan 0.000 0.441 76 V N 0.297 120.210 119.914 -0.002 0.000 2.357 76 V HA 0.676 4.796 4.120 -0.000 0.000 0.284 76 V C -0.815 175.221 176.094 -0.096 0.000 1.018 76 V CA -0.335 61.904 62.300 -0.103 0.000 0.841 76 V CB 1.123 32.924 31.823 -0.037 0.000 0.991 76 V HN 0.750 nan 8.190 nan 0.000 0.437 77 D N 2.692 123.000 120.400 -0.155 0.000 2.385 77 D HA 0.372 5.012 4.640 -0.000 0.000 0.254 77 D C -0.125 176.127 176.300 -0.080 0.000 1.053 77 D CA -0.508 53.444 54.000 -0.080 0.000 0.992 77 D CB 1.754 42.510 40.800 -0.072 0.000 1.145 77 D HN 0.696 nan 8.370 nan 0.000 0.523 78 E N 0.224 120.388 120.200 -0.060 0.000 2.070 78 E HA 0.381 4.731 4.350 -0.000 0.000 0.282 78 E C 0.251 176.749 176.600 -0.170 0.000 1.104 78 E CA -0.367 55.974 56.400 -0.099 0.000 0.876 78 E CB 0.868 30.533 29.700 -0.058 0.000 1.055 78 E HN 0.365 nan 8.360 nan 0.000 0.401 79 G N 4.230 112.843 108.800 -0.311 0.000 2.572 79 G HA2 0.206 4.166 3.960 -0.000 0.000 0.261 79 G HA3 0.206 4.166 3.960 -0.000 0.000 0.261 79 G C -2.369 172.353 174.900 -0.297 0.000 1.197 79 G CA -1.172 43.640 45.100 -0.481 0.000 0.870 79 G HN 0.291 nan 8.290 nan 0.000 0.548 80 P HA 0.060 nan 4.420 nan 0.000 0.261 80 P C -0.021 177.175 177.300 -0.175 0.000 1.183 80 P CA 0.191 63.170 63.100 -0.202 0.000 0.761 80 P CB 0.542 32.107 31.700 -0.224 0.000 0.785 81 S N 4.451 120.082 115.700 -0.116 0.000 2.560 81 S HA 0.051 4.521 4.470 -0.000 0.000 0.323 81 S C 0.554 175.104 174.600 -0.083 0.000 1.191 81 S CA -0.153 57.992 58.200 -0.091 0.000 1.231 81 S CB -0.712 62.449 63.200 -0.064 0.000 1.224 81 S HN 0.499 nan 8.310 nan 0.000 0.545 82 M N 4.417 123.962 119.600 -0.092 0.000 2.251 82 M HA 0.161 4.641 4.480 -0.000 0.000 0.346 82 M C -0.115 176.155 176.300 -0.050 0.000 1.499 82 M CA 0.221 55.477 55.300 -0.073 0.000 1.128 82 M CB 0.107 32.664 32.600 -0.073 0.000 1.809 82 M HN 0.394 nan 8.290 nan 0.000 0.464 83 K N 4.040 124.416 120.400 -0.040 0.000 2.123 83 K HA 0.630 4.949 4.320 -0.000 0.000 0.259 83 K C -0.853 175.733 176.600 -0.023 0.000 0.960 83 K CA -0.514 55.755 56.287 -0.030 0.000 0.872 83 K CB 1.421 33.905 32.500 -0.027 0.000 1.079 83 K HN 0.752 nan 8.250 nan 0.000 0.440 84 R N 1.130 121.619 120.500 -0.020 0.000 3.380 84 R HA 0.500 4.840 4.340 -0.000 0.000 0.260 84 R C -1.616 174.677 176.300 -0.013 0.000 1.074 84 R CA -0.725 55.366 56.100 -0.015 0.000 0.924 84 R CB 0.723 31.015 30.300 -0.014 0.000 1.514 84 R HN 0.356 nan 8.270 nan 0.000 0.417 85 I N 1.323 121.886 120.570 -0.011 0.000 2.619 85 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 85 I C -1.196 174.916 176.117 -0.008 0.000 1.100 85 I CA -0.602 60.692 61.300 -0.009 0.000 1.043 85 I CB 1.954 39.949 38.000 -0.008 0.000 1.239 85 I HN 0.583 nan 8.210 nan 0.000 0.420 86 M N 7.859 127.454 119.600 -0.008 0.000 2.644 86 M HA 0.478 4.958 4.480 -0.000 0.000 0.316 86 M C -2.020 174.276 176.300 -0.006 0.000 1.200 86 M CA -1.527 53.769 55.300 -0.007 0.000 0.944 86 M CB 2.556 35.152 32.600 -0.008 0.000 1.691 86 M HN 0.208 nan 8.290 nan 0.000 0.471 87 P HA 0.124 nan 4.420 nan 0.000 0.203 87 P C -0.591 176.706 177.300 -0.004 0.000 1.202 87 P CA 0.643 63.740 63.100 -0.004 0.000 0.917 87 P CB 0.090 31.788 31.700 -0.004 0.000 0.750 88 R N -3.115 117.383 120.500 -0.004 0.000 4.144 88 R HA 0.022 4.362 4.340 -0.000 0.000 0.312 88 R C -1.262 175.036 176.300 -0.003 0.000 0.241 88 R CA 0.482 56.580 56.100 -0.004 0.000 1.042 88 R CB -1.750 28.547 30.300 -0.004 0.000 1.145 88 R HN 0.336 nan 8.270 nan 0.000 0.487 89 A N 0.894 123.712 122.820 -0.003 0.000 2.386 89 A HA 0.769 5.089 4.320 -0.000 0.000 0.311 89 A C -0.487 177.095 177.584 -0.003 0.000 1.068 89 A CA 0.214 52.250 52.037 -0.003 0.000 0.743 89 A CB 1.584 20.582 19.000 -0.003 0.000 1.258 89 A HN 0.697 nan 8.150 nan 0.000 0.429 90 K N -0.285 120.114 120.400 -0.002 0.000 7.405 90 K HA -0.184 4.136 4.320 -0.000 0.000 0.191 90 K C 1.240 177.838 176.600 -0.002 0.000 1.494 90 K CA 2.147 58.433 56.287 -0.002 0.000 0.867 90 K CB -1.844 30.655 32.500 -0.002 0.000 0.470 90 K HN 1.364 nan 8.250 nan 0.000 0.490 91 G N 0.722 109.520 108.800 -0.003 0.000 2.765 91 G HA2 0.263 4.223 3.960 -0.000 0.000 0.218 91 G HA3 0.263 4.223 3.960 -0.000 0.000 0.218 91 G C -0.673 174.225 174.900 -0.003 0.000 1.271 91 G CA 0.717 45.816 45.100 -0.003 0.000 0.865 91 G HN 0.418 nan 8.290 nan 0.000 0.604 92 R N -0.191 120.307 120.500 -0.003 0.000 1.235 92 R HA -0.049 4.291 4.340 -0.000 0.000 0.398 92 R C -0.145 176.152 176.300 -0.004 0.000 1.356 92 R CA 0.248 56.346 56.100 -0.004 0.000 1.398 92 R CB -0.737 29.561 30.300 -0.004 0.000 3.821 92 R HN 0.752 nan 8.270 nan 0.000 0.466 93 A N 2.082 124.899 122.820 -0.005 0.000 2.616 93 A HA 0.725 5.045 4.320 -0.000 0.000 0.253 93 A C -0.974 176.606 177.584 -0.006 0.000 1.239 93 A CA -0.445 51.589 52.037 -0.006 0.000 0.914 93 A CB 1.251 20.247 19.000 -0.006 0.000 1.454 93 A HN 0.660 nan 8.150 nan 0.000 0.460 94 D N -1.022 119.374 120.400 -0.007 0.000 2.491 94 D HA 0.153 4.793 4.640 -0.000 0.000 0.232 94 D C 0.247 176.541 176.300 -0.010 0.000 1.334 94 D CA -0.428 53.567 54.000 -0.008 0.000 0.909 94 D CB 1.066 41.861 40.800 -0.008 0.000 1.513 94 D HN 0.382 nan 8.370 nan 0.000 0.514 95 R N 1.471 121.964 120.500 -0.011 0.000 2.113 95 R HA -0.060 4.280 4.340 -0.000 0.000 0.244 95 R C 1.142 177.433 176.300 -0.015 0.000 1.142 95 R CA 0.737 56.829 56.100 -0.013 0.000 0.953 95 R CB -0.486 29.806 30.300 -0.013 0.000 0.860 95 R HN 0.758 nan 8.270 nan 0.000 0.438 96 I N 1.315 121.876 120.570 -0.015 0.000 3.539 96 I HA -0.301 3.869 4.170 -0.000 0.000 0.126 96 I C -1.439 174.665 176.117 -0.022 0.000 0.980 96 I CA 0.433 61.723 61.300 -0.017 0.000 2.747 96 I CB -0.064 37.927 38.000 -0.015 0.000 1.156 96 I HN 0.083 nan 8.210 nan 0.000 0.344 97 L N 8.238 129.446 121.223 -0.025 0.000 2.295 97 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 97 L C 0.878 177.727 176.870 -0.036 0.000 1.035 97 L CA -0.618 54.202 54.840 -0.033 0.000 0.806 97 L CB 1.206 43.244 42.059 -0.036 0.000 1.214 97 L HN 0.434 nan 8.230 nan 0.000 0.426 98 K N 2.021 122.396 120.400 -0.042 0.000 2.437 98 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 98 K C -0.159 176.406 176.600 -0.059 0.000 1.024 98 K CA -0.230 56.030 56.287 -0.044 0.000 1.148 98 K CB -0.041 32.435 32.500 -0.040 0.000 0.860 98 K HN 0.325 nan 8.250 nan 0.000 0.515 99 R N -0.021 120.439 120.500 -0.067 0.000 3.507 99 R HA -0.200 4.140 4.340 -0.000 0.000 0.096 99 R C 0.019 176.256 176.300 -0.104 0.000 1.147 99 R CA 1.113 57.164 56.100 -0.082 0.000 0.833 99 R CB -0.994 29.268 30.300 -0.065 0.000 1.956 99 R HN 0.335 nan 8.270 nan 0.000 0.161 100 T N -0.260 114.208 114.554 -0.142 0.000 2.654 100 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 100 T C -1.320 173.253 174.700 -0.212 0.000 1.062 100 T CA 0.137 62.133 62.100 -0.174 0.000 1.041 100 T CB 1.464 70.207 68.868 -0.208 0.000 1.417 100 T HN 0.660 nan 8.240 nan 0.000 0.510 101 S N 0.746 116.296 115.700 -0.249 0.000 2.582 101 S HA 0.399 4.869 4.470 -0.000 0.000 0.296 101 S C -1.352 173.127 174.600 -0.202 0.000 1.118 101 S CA -0.890 57.169 58.200 -0.236 0.000 0.947 101 S CB -0.017 63.097 63.200 -0.143 0.000 1.131 101 S HN 0.811 nan 8.310 nan 0.000 0.453 102 H N 1.760 120.807 119.070 -0.037 0.000 2.547 102 H HA 0.467 5.023 4.556 -0.000 0.000 0.362 102 H C 0.629 175.898 175.328 -0.098 0.000 1.181 102 H CA -0.818 55.211 56.048 -0.032 0.000 1.376 102 H CB 0.547 30.287 29.762 -0.036 0.000 1.488 102 H HN 0.423 nan 8.280 nan 0.000 0.583 103 I N 0.127 120.747 120.570 0.083 0.000 3.366 103 I HA -0.070 4.100 4.170 -0.000 0.000 0.267 103 I C 0.546 176.627 176.117 -0.059 0.000 1.149 103 I CA 0.914 62.223 61.300 0.015 0.000 1.436 103 I CB -0.535 37.538 38.000 0.122 0.000 1.379 103 I HN 0.921 nan 8.210 nan 0.000 0.460 104 T N 1.476 116.013 114.554 -0.028 0.000 0.620 104 T HA -0.115 4.235 4.350 -0.000 0.000 0.765 104 T C -0.550 174.237 174.700 0.145 0.000 0.991 104 T CA -0.033 62.086 62.100 0.032 0.000 4.032 104 T CB -1.483 67.395 68.868 0.017 0.000 2.276 104 T HN 0.008 nan 8.240 nan 0.000 0.392 105 V N 4.603 124.596 119.914 0.131 0.000 2.709 105 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 105 V C 0.264 176.419 176.094 0.101 0.000 1.062 105 V CA -0.426 61.955 62.300 0.135 0.000 0.901 105 V CB 2.301 34.178 31.823 0.090 0.000 1.003 105 V HN 1.429 nan 8.190 nan 0.000 0.425 106 V N 2.875 122.843 119.914 0.089 0.000 2.525 106 V HA 0.840 4.960 4.120 -0.000 0.000 0.299 106 V C -0.478 175.635 176.094 0.031 0.000 1.034 106 V CA -0.850 61.483 62.300 0.055 0.000 0.863 106 V CB 1.474 33.327 31.823 0.050 0.000 0.999 106 V HN 0.772 nan 8.190 nan 0.000 0.423 107 V N 2.367 122.295 119.914 0.023 0.000 2.483 107 V HA 0.977 5.097 4.120 -0.000 0.000 0.295 107 V C 0.475 176.573 176.094 0.008 0.000 1.035 107 V CA 0.669 62.977 62.300 0.014 0.000 0.896 107 V CB 0.937 32.767 31.823 0.013 0.000 0.986 107 V HN 1.327 nan 8.190 nan 0.000 0.447 108 S N 1.170 116.872 115.700 0.003 0.000 5.058 108 S HA 0.170 4.640 4.470 -0.000 0.000 0.145 108 S C 0.416 175.015 174.600 -0.001 0.000 1.005 108 S CA 0.306 58.507 58.200 0.000 0.000 1.316 108 S CB -0.379 62.819 63.200 -0.003 0.000 2.001 108 S HN 0.696 nan 8.310 nan 0.000 0.729 109 D N 3.324 123.722 120.400 -0.003 0.000 6.435 109 D HA -0.042 4.598 4.640 -0.000 0.000 0.244 109 D C 0.054 176.352 176.300 -0.004 0.000 1.568 109 D CA 0.669 54.666 54.000 -0.004 0.000 1.065 109 D CB 0.051 40.849 40.800 -0.005 0.000 1.497 109 D HN 0.153 nan 8.370 nan 0.000 0.866 110 R N 0.000 120.497 120.500 -0.004 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 110 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535