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 2wwq_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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 0.822 121.025 120.200 0.004 0.000 2.436 2 E HA 0.105 4.455 4.350 0.000 0.000 0.167 2 E C -0.363 176.243 176.600 0.010 0.000 0.898 2 E CA 0.469 56.874 56.400 0.009 0.000 1.354 2 E CB -0.275 29.431 29.700 0.010 0.000 1.442 2 E HN 0.540 nan 8.360 nan 0.000 0.671 3 T N 1.237 115.793 114.554 0.003 0.000 2.919 3 T HA 0.534 4.884 4.350 0.000 0.000 0.302 3 T C 1.137 175.833 174.700 -0.007 0.000 1.031 3 T CA -0.433 61.666 62.100 -0.002 0.000 1.127 3 T CB 0.900 69.765 68.868 -0.005 0.000 0.952 3 T HN 0.307 nan 8.240 nan 0.000 0.540 4 I N -0.611 119.953 120.570 -0.010 0.000 3.674 4 I HA 0.910 5.080 4.170 0.000 0.000 0.287 4 I C -0.100 175.991 176.117 -0.043 0.000 1.270 4 I CA -1.636 59.650 61.300 -0.024 0.000 0.949 4 I CB 0.884 38.879 38.000 -0.008 0.000 1.474 4 I HN 0.969 nan 8.210 nan 0.000 0.636 5 A N 0.985 123.763 122.820 -0.071 0.000 2.562 5 A HA 0.634 4.954 4.320 0.000 0.000 0.305 5 A C -1.207 176.316 177.584 -0.102 0.000 1.059 5 A CA -0.887 51.104 52.037 -0.076 0.000 0.835 5 A CB 0.781 19.733 19.000 -0.079 0.000 1.299 5 A HN 0.695 nan 8.150 nan 0.000 0.392 6 K N 1.192 121.544 120.400 -0.080 0.000 2.469 6 K HA 0.617 4.937 4.320 0.000 0.000 0.254 6 K C -1.460 175.124 176.600 -0.026 0.000 0.939 6 K CA -0.916 55.315 56.287 -0.093 0.000 0.812 6 K CB 2.359 34.775 32.500 -0.140 0.000 1.301 6 K HN 0.778 nan 8.250 nan 0.000 0.433 7 H N 2.345 121.338 119.070 -0.129 0.000 2.708 7 H HA 0.349 4.905 4.556 0.000 0.000 0.320 7 H C -1.063 174.181 175.328 -0.140 0.000 0.991 7 H CA -0.688 55.296 56.048 -0.106 0.000 1.243 7 H CB 0.569 30.296 29.762 -0.059 0.000 1.446 7 H HN 0.443 nan 8.280 nan 0.000 0.502 8 R N 2.576 122.965 120.500 -0.184 0.000 2.532 8 R HA 0.248 4.588 4.340 0.000 0.000 0.272 8 R C 0.065 176.138 176.300 -0.379 0.000 1.032 8 R CA -0.650 55.157 56.100 -0.488 0.000 1.089 8 R CB 0.577 30.421 30.300 -0.759 0.000 1.098 8 R HN 0.836 nan 8.270 nan 0.000 0.526 9 H N -1.783 117.245 119.070 -0.070 0.000 2.899 9 H HA -0.174 4.382 4.556 0.000 0.000 0.282 9 H C -0.469 174.724 175.328 -0.226 0.000 1.198 9 H CA 0.431 56.435 56.048 -0.074 0.000 1.140 9 H CB -1.884 27.875 29.762 -0.006 0.000 1.317 9 H HN 0.742 nan 8.280 nan 0.000 0.375 10 A N 1.612 124.179 122.820 -0.421 0.000 2.526 10 A HA 0.151 4.471 4.320 0.000 0.000 0.267 10 A C 1.069 178.604 177.584 -0.081 0.000 1.095 10 A CA 0.124 51.948 52.037 -0.355 0.000 0.775 10 A CB -0.114 18.629 19.000 -0.427 0.000 1.036 10 A HN 0.406 nan 8.150 nan 0.000 0.510 11 R N 2.851 123.342 120.500 -0.015 0.000 2.248 11 R HA 0.387 4.727 4.340 0.000 0.000 0.328 11 R C -0.756 175.551 176.300 0.011 0.000 1.067 11 R CA 0.873 56.979 56.100 0.010 0.000 0.924 11 R CB 0.058 30.373 30.300 0.024 0.000 1.013 11 R HN 1.024 nan 8.270 nan 0.000 0.454 12 S N 1.402 117.106 115.700 0.006 0.000 2.715 12 S HA 0.075 4.545 4.470 0.000 0.000 0.290 12 S C -1.150 173.453 174.600 0.005 0.000 1.008 12 S CA -1.115 57.090 58.200 0.008 0.000 0.850 12 S CB 1.053 64.260 63.200 0.011 0.000 1.059 12 S HN 0.400 nan 8.310 nan 0.000 0.455 13 S N 1.472 117.176 115.700 0.007 0.000 2.455 13 S HA 0.515 4.985 4.470 0.000 0.000 0.278 13 S C 1.435 176.039 174.600 0.006 0.000 1.216 13 S CA -0.110 58.094 58.200 0.005 0.000 1.055 13 S CB 0.901 64.105 63.200 0.006 0.000 0.939 13 S HN 1.123 nan 8.310 nan 0.000 0.494 14 A N 3.556 126.378 122.820 0.004 0.000 2.067 14 A HA -0.084 4.236 4.320 0.000 0.000 0.217 14 A C 1.956 179.547 177.584 0.011 0.000 1.156 14 A CA 0.720 52.761 52.037 0.007 0.000 0.683 14 A CB -0.277 18.723 19.000 0.000 0.000 0.808 14 A HN 0.828 nan 8.150 nan 0.000 0.455 15 Q N -0.172 119.633 119.800 0.009 0.000 2.224 15 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 15 Q C 1.719 177.727 176.000 0.013 0.000 0.970 15 Q CA 1.419 57.229 55.803 0.010 0.000 0.865 15 Q CB -0.152 28.591 28.738 0.007 0.000 0.922 15 Q HN 0.619 nan 8.270 nan 0.000 0.445 16 K N 0.017 120.424 120.400 0.012 0.000 2.186 16 K HA -0.010 4.310 4.320 0.000 0.000 0.202 16 K C 2.011 178.621 176.600 0.016 0.000 1.052 16 K CA 0.688 56.983 56.287 0.013 0.000 0.965 16 K CB 0.311 32.817 32.500 0.011 0.000 0.746 16 K HN -0.007 nan 8.250 nan 0.000 0.457 17 V N 1.413 121.337 119.914 0.017 0.000 2.515 17 V HA -0.172 3.948 4.120 0.000 0.000 0.250 17 V C 2.260 178.370 176.094 0.026 0.000 1.058 17 V CA 1.386 63.697 62.300 0.019 0.000 1.064 17 V CB -0.504 31.329 31.823 0.018 0.000 0.675 17 V HN 0.283 nan 8.190 nan 0.000 0.461 18 R N 0.036 120.555 120.500 0.031 0.000 2.127 18 R HA -0.123 4.217 4.340 0.000 0.000 0.238 18 R C 2.191 178.511 176.300 0.033 0.000 1.134 18 R CA 1.388 57.511 56.100 0.039 0.000 0.975 18 R CB -0.229 30.091 30.300 0.034 0.000 0.865 18 R HN 0.469 nan 8.270 nan 0.000 0.447 19 L N -0.419 120.819 121.223 0.024 0.000 2.141 19 L HA -0.104 4.236 4.340 0.000 0.000 0.209 19 L C 2.258 179.141 176.870 0.022 0.000 1.094 19 L CA 0.680 55.533 54.840 0.021 0.000 0.763 19 L CB -0.179 41.890 42.059 0.017 0.000 0.908 19 L HN 0.090 nan 8.230 nan 0.000 0.437 20 V N -0.611 119.316 119.914 0.021 0.000 3.608 20 V HA 0.094 4.214 4.120 0.000 0.000 0.269 20 V C 2.285 178.391 176.094 0.019 0.000 1.245 20 V CA 0.943 63.253 62.300 0.018 0.000 1.138 20 V CB 0.441 32.272 31.823 0.013 0.000 0.841 20 V HN 0.346 nan 8.190 nan 0.000 0.451 21 A N 0.196 123.032 122.820 0.027 0.000 1.858 21 A HA -0.233 4.087 4.320 0.000 0.000 0.216 21 A C 1.796 179.400 177.584 0.033 0.000 1.190 21 A CA 2.202 54.259 52.037 0.033 0.000 0.617 21 A CB -0.716 18.319 19.000 0.059 0.000 0.827 21 A HN 0.558 nan 8.150 nan 0.000 0.443 22 D N -0.565 119.855 120.400 0.033 0.000 2.190 22 D HA -0.157 4.483 4.640 0.000 0.000 0.200 22 D C 1.671 177.986 176.300 0.025 0.000 0.992 22 D CA 1.162 55.179 54.000 0.030 0.000 0.854 22 D CB -0.273 40.543 40.800 0.026 0.000 0.936 22 D HN 0.352 nan 8.370 nan 0.000 0.462 23 L N 0.226 121.463 121.223 0.022 0.000 2.131 23 L HA -0.017 4.323 4.340 0.000 0.000 0.210 23 L C 1.394 178.276 176.870 0.020 0.000 1.092 23 L CA 1.442 56.294 54.840 0.020 0.000 0.759 23 L CB -0.027 42.043 42.059 0.019 0.000 0.903 23 L HN 0.244 nan 8.230 nan 0.000 0.435 24 I N -4.367 116.214 120.570 0.019 0.000 3.817 24 I HA 0.299 4.469 4.170 0.000 0.000 0.322 24 I C 0.518 176.646 176.117 0.019 0.000 1.512 24 I CA -0.550 60.761 61.300 0.018 0.000 1.066 24 I CB -0.187 37.821 38.000 0.013 0.000 1.336 24 I HN -0.125 nan 8.210 nan 0.000 0.539 25 R N 2.674 123.189 120.500 0.024 0.000 2.413 25 R HA 0.334 4.674 4.340 0.000 0.000 0.333 25 R C 0.971 177.286 176.300 0.026 0.000 1.074 25 R CA 1.230 57.348 56.100 0.029 0.000 0.982 25 R CB -0.205 30.116 30.300 0.036 0.000 0.981 25 R HN 0.714 nan 8.270 nan 0.000 0.452 26 G N 3.895 112.709 108.800 0.024 0.000 2.204 26 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 26 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 26 G C -0.072 174.838 174.900 0.018 0.000 1.062 26 G CA 0.065 45.178 45.100 0.021 0.000 0.798 26 G HN 0.665 nan 8.290 nan 0.000 0.496 27 K N 0.352 120.762 120.400 0.016 0.000 3.084 27 K HA 0.381 4.701 4.320 0.000 0.000 0.210 27 K C 0.694 177.303 176.600 0.014 0.000 1.137 27 K CA -0.229 56.067 56.287 0.015 0.000 1.010 27 K CB 0.585 33.095 32.500 0.017 0.000 0.806 27 K HN 0.553 nan 8.250 nan 0.000 0.460 28 K N -0.788 119.620 120.400 0.013 0.000 1.016 28 K HA -0.200 4.120 4.320 0.000 0.000 0.786 28 K C -0.076 176.531 176.600 0.011 0.000 1.947 28 K CA 0.872 57.166 56.287 0.011 0.000 1.330 28 K CB -0.963 31.544 32.500 0.012 0.000 2.468 28 K HN 0.144 nan 8.250 nan 0.000 0.366 29 V N -3.245 116.675 119.914 0.009 0.000 3.103 29 V HA 0.792 4.912 4.120 0.000 0.000 0.318 29 V C 0.305 176.405 176.094 0.011 0.000 1.114 29 V CA 0.094 62.399 62.300 0.008 0.000 1.020 29 V CB 1.853 33.679 31.823 0.004 0.000 1.085 29 V HN 1.278 nan 8.190 nan 0.000 0.446 30 S N 0.348 116.055 115.700 0.012 0.000 3.196 30 S HA -0.124 4.346 4.470 0.000 0.000 0.275 30 S C 0.557 175.172 174.600 0.025 0.000 1.317 30 S CA 0.885 59.094 58.200 0.016 0.000 0.915 30 S CB -1.761 61.448 63.200 0.015 0.000 1.138 30 S HN 1.578 nan 8.310 nan 0.000 0.690 31 Q N -1.704 118.112 119.800 0.028 0.000 1.687 31 Q HA 0.435 4.775 4.340 0.000 0.000 0.173 31 Q C 0.714 176.738 176.000 0.039 0.000 0.704 31 Q CA 0.503 56.330 55.803 0.041 0.000 0.762 31 Q CB -0.468 28.291 28.738 0.035 0.000 1.202 31 Q HN 0.801 nan 8.270 nan 0.000 0.384 32 A N 0.658 123.492 122.820 0.024 0.000 2.337 32 A HA 0.496 4.816 4.320 0.000 0.000 0.227 32 A C 1.124 178.712 177.584 0.006 0.000 1.259 32 A CA 0.380 52.427 52.037 0.017 0.000 0.870 32 A CB 0.035 19.042 19.000 0.011 0.000 0.927 32 A HN 0.166 nan 8.150 nan 0.000 0.497 33 L N -1.906 119.320 121.223 0.005 0.000 2.758 33 L HA 0.188 4.528 4.340 0.000 0.000 0.234 33 L C 1.547 178.395 176.870 -0.037 0.000 1.049 33 L CA 0.690 55.519 54.840 -0.019 0.000 0.908 33 L CB -0.119 41.930 42.059 -0.016 0.000 1.362 33 L HN 0.154 nan 8.230 nan 0.000 0.499 34 D N 0.354 120.758 120.400 0.005 0.000 2.084 34 D HA -0.196 4.444 4.640 0.000 0.000 0.194 34 D C 2.181 178.535 176.300 0.090 0.000 0.990 34 D CA 1.669 55.702 54.000 0.056 0.000 0.826 34 D CB 0.124 41.044 40.800 0.201 0.000 0.971 34 D HN 0.257 nan 8.370 nan 0.000 0.453 35 I N 1.253 121.883 120.570 0.100 0.000 2.113 35 I HA -0.326 3.844 4.170 0.000 0.000 0.242 35 I C 2.366 178.511 176.117 0.047 0.000 1.064 35 I CA 1.238 62.598 61.300 0.099 0.000 1.320 35 I CB -0.066 37.974 38.000 0.066 0.000 1.028 35 I HN -0.010 nan 8.210 nan 0.000 0.406 36 L N 0.109 121.327 121.223 -0.010 0.000 2.043 36 L HA -0.239 4.101 4.340 0.000 0.000 0.212 36 L C 2.421 179.239 176.870 -0.087 0.000 1.075 36 L CA 2.102 56.921 54.840 -0.035 0.000 0.752 36 L CB -1.598 40.435 42.059 -0.043 0.000 0.891 36 L HN 0.456 nan 8.230 nan 0.000 0.432 37 T N -4.638 109.789 114.554 -0.213 0.000 3.215 37 T HA -0.058 4.292 4.350 0.000 0.000 0.254 37 T C 0.751 175.145 174.700 -0.510 0.000 1.149 37 T CA 0.570 62.431 62.100 -0.398 0.000 1.042 37 T CB -0.255 68.270 68.868 -0.572 0.000 0.966 37 T HN 0.440 nan 8.240 nan 0.000 0.534 38 Y N 0.683 120.984 120.300 0.002 0.000 2.890 38 Y HA 0.217 4.767 4.550 -0.000 0.000 0.266 38 Y C 1.028 176.930 175.900 0.003 0.000 1.090 38 Y CA -0.931 57.170 58.100 0.002 0.000 1.258 38 Y CB 0.786 39.248 38.460 0.002 0.000 1.346 38 Y HN 0.360 nan 8.280 nan 0.000 0.578 39 T N -2.590 112.024 114.554 0.100 0.000 2.768 39 T HA 0.435 4.785 4.350 0.000 0.000 0.268 39 T C -0.161 174.564 174.700 0.041 0.000 0.969 39 T CA -0.927 61.213 62.100 0.068 0.000 1.008 39 T CB 1.333 70.231 68.868 0.050 0.000 1.371 39 T HN -0.156 nan 8.240 nan 0.000 0.587 40 N N 0.830 119.548 118.700 0.030 0.000 2.476 40 N HA 0.515 5.255 4.740 0.000 0.000 0.275 40 N C -1.000 174.518 175.510 0.013 0.000 1.190 40 N CA -0.402 52.661 53.050 0.021 0.000 0.977 40 N CB 0.291 38.790 38.487 0.020 0.000 1.200 40 N HN 0.691 nan 8.380 nan 0.000 0.515 41 K N -0.571 119.836 120.400 0.011 0.000 9.783 41 K HA -0.109 4.211 4.320 0.000 0.000 0.780 41 K C -0.473 176.129 176.600 0.003 0.000 2.542 41 K CA 0.078 56.370 56.287 0.008 0.000 1.778 41 K CB -0.301 32.204 32.500 0.009 0.000 1.764 41 K HN 0.544 nan 8.250 nan 0.000 0.405 42 K N 0.590 120.993 120.400 0.005 0.000 2.358 42 K HA 0.147 4.467 4.320 0.000 0.000 0.197 42 K C 1.668 178.273 176.600 0.008 0.000 1.025 42 K CA 0.627 56.916 56.287 0.003 0.000 1.104 42 K CB 0.520 33.023 32.500 0.006 0.000 0.855 42 K HN 0.583 nan 8.250 nan 0.000 0.531 43 A N 1.742 124.568 122.820 0.009 0.000 1.978 43 A HA -0.142 4.178 4.320 0.000 0.000 0.220 43 A C 2.288 179.877 177.584 0.007 0.000 1.170 43 A CA 1.826 53.870 52.037 0.012 0.000 0.636 43 A CB -0.427 18.580 19.000 0.012 0.000 0.810 43 A HN 0.316 nan 8.150 nan 0.000 0.448 44 A N 0.106 122.925 122.820 -0.001 0.000 1.834 44 A HA -0.097 4.223 4.320 0.000 0.000 0.216 44 A C 2.130 179.702 177.584 -0.020 0.000 1.203 44 A CA 2.356 54.386 52.037 -0.012 0.000 0.621 44 A CB -1.467 17.522 19.000 -0.018 0.000 0.841 44 A HN 1.261 nan 8.150 nan 0.000 0.446 45 V N -2.195 117.704 119.914 -0.024 0.000 3.546 45 V HA 0.092 4.212 4.120 0.000 0.000 0.272 45 V C 1.521 177.608 176.094 -0.011 0.000 1.228 45 V CA 1.540 63.822 62.300 -0.029 0.000 1.184 45 V CB -0.741 31.060 31.823 -0.036 0.000 0.886 45 V HN 0.443 nan 8.190 nan 0.000 0.508 46 L N -0.291 120.937 121.223 0.008 0.000 2.467 46 L HA 0.165 4.505 4.340 0.000 0.000 0.213 46 L C 2.302 179.196 176.870 0.040 0.000 1.053 46 L CA 1.086 55.951 54.840 0.042 0.000 0.847 46 L CB 0.714 42.812 42.059 0.065 0.000 1.075 46 L HN 0.392 nan 8.230 nan 0.000 0.479 47 V N -3.992 115.931 119.914 0.015 0.000 3.174 47 V HA 0.005 4.125 4.120 0.000 0.000 0.254 47 V C 2.393 178.479 176.094 -0.013 0.000 1.120 47 V CA 0.518 62.821 62.300 0.005 0.000 1.114 47 V CB -0.350 31.471 31.823 -0.003 0.000 0.756 47 V HN 0.211 nan 8.190 nan 0.000 0.467 48 K N 1.450 121.838 120.400 -0.020 0.000 2.009 48 K HA -0.179 4.141 4.320 0.000 0.000 0.210 48 K C 2.139 178.715 176.600 -0.039 0.000 1.049 48 K CA 1.817 58.083 56.287 -0.035 0.000 0.929 48 K CB -0.401 32.069 32.500 -0.050 0.000 0.714 48 K HN 0.388 nan 8.250 nan 0.000 0.440 49 K N 0.695 121.071 120.400 -0.041 0.000 2.152 49 K HA -0.085 4.235 4.320 0.000 0.000 0.206 49 K C 2.176 178.742 176.600 -0.057 0.000 1.048 49 K CA 0.891 57.144 56.287 -0.056 0.000 0.933 49 K CB -0.390 32.066 32.500 -0.074 0.000 0.721 49 K HN 0.051 nan 8.250 nan 0.000 0.447 50 V N 1.503 121.394 119.914 -0.039 0.000 2.379 50 V HA -0.210 3.910 4.120 0.000 0.000 0.245 50 V C 2.315 178.383 176.094 -0.044 0.000 1.044 50 V CA 1.079 63.356 62.300 -0.037 0.000 1.036 50 V CB -0.472 31.342 31.823 -0.016 0.000 0.664 50 V HN 0.142 nan 8.190 nan 0.000 0.453 51 L N 0.978 122.178 121.223 -0.040 0.000 1.943 51 L HA -0.085 4.255 4.340 0.000 0.000 0.215 51 L C 1.549 178.400 176.870 -0.032 0.000 1.074 51 L CA 1.884 56.703 54.840 -0.036 0.000 0.759 51 L CB -0.768 41.273 42.059 -0.031 0.000 0.888 51 L HN 0.367 nan 8.230 nan 0.000 0.433 52 E N -0.915 119.265 120.200 -0.033 0.000 1.774 52 E HA 0.161 4.511 4.350 0.000 0.000 0.265 52 E C 0.481 177.060 176.600 -0.035 0.000 1.207 52 E CA 0.744 57.126 56.400 -0.031 0.000 1.054 52 E CB -0.205 29.475 29.700 -0.034 0.000 1.074 52 E HN 0.467 nan 8.360 nan 0.000 0.433 53 S N 1.600 117.281 115.700 -0.030 0.000 2.453 53 S HA 0.065 4.535 4.470 0.000 0.000 0.185 53 S C 1.466 176.053 174.600 -0.022 0.000 0.794 53 S CA 0.375 58.556 58.200 -0.031 0.000 1.376 53 S CB -1.105 62.069 63.200 -0.044 0.000 0.954 53 S HN 0.404 nan 8.310 nan 0.000 0.339 54 A N 2.061 124.865 122.820 -0.027 0.000 1.902 54 A HA 0.093 4.413 4.320 0.000 0.000 0.217 54 A C 1.796 179.372 177.584 -0.013 0.000 1.181 54 A CA 1.737 53.760 52.037 -0.024 0.000 0.623 54 A CB -0.876 18.104 19.000 -0.033 0.000 0.818 54 A HN 0.604 nan 8.150 nan 0.000 0.443 55 I N -0.095 120.467 120.570 -0.012 0.000 2.142 55 I HA -0.264 3.906 4.170 0.000 0.000 0.240 55 I C 2.800 178.919 176.117 0.004 0.000 1.078 55 I CA 1.166 62.463 61.300 -0.005 0.000 1.343 55 I CB -0.376 37.621 38.000 -0.006 0.000 1.046 55 I HN 0.315 nan 8.210 nan 0.000 0.405 56 A N 0.461 123.283 122.820 0.003 0.000 2.234 56 A HA -0.191 4.129 4.320 0.000 0.000 0.216 56 A C 1.731 179.337 177.584 0.036 0.000 1.167 56 A CA 1.916 53.963 52.037 0.016 0.000 0.698 56 A CB -0.987 18.014 19.000 0.001 0.000 0.779 56 A HN 0.606 nan 8.150 nan 0.000 0.475 57 N N -0.986 117.728 118.700 0.023 0.000 2.348 57 N HA 0.225 4.965 4.740 0.000 0.000 0.183 57 N C 1.533 177.052 175.510 0.015 0.000 1.094 57 N CA 0.575 53.642 53.050 0.029 0.000 0.885 57 N CB 0.048 38.543 38.487 0.014 0.000 1.065 57 N HN 0.370 nan 8.380 nan 0.000 0.472 58 A N 0.537 123.362 122.820 0.009 0.000 2.206 58 A HA 0.018 4.338 4.320 0.000 0.000 0.211 58 A C 1.663 179.250 177.584 0.006 0.000 1.158 58 A CA 0.877 52.915 52.037 0.002 0.000 0.761 58 A CB 0.062 19.062 19.000 0.001 0.000 0.801 58 A HN 0.105 nan 8.150 nan 0.000 0.473 59 E N -0.602 119.610 120.200 0.021 0.000 2.068 59 E HA 0.043 4.393 4.350 0.000 0.000 0.201 59 E C 0.131 176.751 176.600 0.033 0.000 0.947 59 E CA 0.176 56.596 56.400 0.034 0.000 0.909 59 E CB -0.475 29.259 29.700 0.057 0.000 1.015 59 E HN 0.564 nan 8.360 nan 0.000 0.484 60 H N 1.296 120.361 119.070 -0.009 0.000 2.741 60 H HA 0.248 4.804 4.556 0.000 0.000 0.282 60 H C -0.691 174.631 175.328 -0.009 0.000 1.122 60 H CA 0.448 56.490 56.048 -0.009 0.000 1.293 60 H CB -0.748 29.008 29.762 -0.010 0.000 1.415 60 H HN 0.384 nan 8.280 nan 0.000 0.472 61 N N 4.081 122.682 118.700 -0.165 0.000 3.881 61 N HA -0.090 4.650 4.740 0.000 0.000 0.120 61 N C -1.797 173.659 175.510 -0.089 0.000 0.832 61 N CA -0.224 52.761 53.050 -0.109 0.000 3.264 61 N CB -0.203 38.269 38.487 -0.025 0.000 1.194 61 N HN 0.567 nan 8.380 nan 0.000 0.809 62 D N -0.820 119.509 120.400 -0.118 0.000 10.596 62 D HA 0.355 4.995 4.640 0.000 0.000 0.303 62 D C 0.387 176.658 176.300 -0.048 0.000 3.073 62 D CA 1.859 55.814 54.000 -0.076 0.000 2.815 62 D CB -0.843 39.928 40.800 -0.048 0.000 1.177 62 D HN 0.613 nan 8.370 nan 0.000 0.913 63 G N -0.122 108.656 108.800 -0.037 0.000 2.373 63 G HA2 0.548 4.508 3.960 0.000 0.000 0.634 63 G HA3 0.548 4.508 3.960 0.000 0.000 0.634 63 G C -0.021 174.869 174.900 -0.015 0.000 1.267 63 G CA 0.653 45.741 45.100 -0.019 0.000 1.008 63 G HN 1.814 nan 8.290 nan 0.000 0.497 64 A N -0.798 122.021 122.820 -0.003 0.000 2.402 64 A HA 0.400 4.720 4.320 0.000 0.000 0.220 64 A C -0.415 177.173 177.584 0.006 0.000 2.882 64 A CA 1.063 53.103 52.037 0.004 0.000 1.576 64 A CB -0.295 18.706 19.000 0.002 0.000 0.195 64 A HN 1.041 nan 8.150 nan 0.000 0.557 65 D N 0.046 120.449 120.400 0.005 0.000 2.738 65 D HA 0.541 5.181 4.640 0.000 0.000 0.237 65 D C 0.653 176.957 176.300 0.006 0.000 1.123 65 D CA -0.142 53.861 54.000 0.005 0.000 0.856 65 D CB 1.739 42.541 40.800 0.003 0.000 1.552 65 D HN 0.402 nan 8.370 nan 0.000 0.480 66 I N -2.385 118.189 120.570 0.007 0.000 3.976 66 I HA 0.190 4.360 4.170 0.000 0.000 0.337 66 I C 0.235 176.356 176.117 0.006 0.000 1.359 66 I CA -0.131 61.173 61.300 0.006 0.000 1.098 66 I CB 0.251 38.256 38.000 0.007 0.000 1.027 66 I HN -0.078 nan 8.210 nan 0.000 0.394 67 D N 1.338 121.742 120.400 0.006 0.000 2.348 67 D HA -0.002 4.638 4.640 0.000 0.000 0.211 67 D C 0.221 176.525 176.300 0.006 0.000 0.998 67 D CA 0.995 54.998 54.000 0.006 0.000 0.873 67 D CB 0.316 41.119 40.800 0.006 0.000 0.925 67 D HN 0.406 nan 8.370 nan 0.000 0.524 68 D N -0.091 120.312 120.400 0.005 0.000 2.992 68 D HA 0.212 4.852 4.640 0.000 0.000 0.372 68 D C -1.197 175.106 176.300 0.005 0.000 1.374 68 D CA -0.161 53.842 54.000 0.005 0.000 0.769 68 D CB 0.027 40.829 40.800 0.004 0.000 1.215 68 D HN -0.091 nan 8.370 nan 0.000 0.473 69 L N 0.884 122.111 121.223 0.005 0.000 2.381 69 L HA 0.523 4.863 4.340 0.000 0.000 0.274 69 L C -0.341 176.533 176.870 0.007 0.000 0.988 69 L CA -0.872 53.971 54.840 0.005 0.000 0.824 69 L CB 2.265 44.326 42.059 0.004 0.000 1.263 69 L HN -0.112 nan 8.230 nan 0.000 0.410 70 K N 2.026 122.431 120.400 0.008 0.000 2.259 70 K HA 0.444 4.764 4.320 0.000 0.000 0.252 70 K C -0.899 175.707 176.600 0.011 0.000 0.936 70 K CA -0.645 55.648 56.287 0.010 0.000 0.810 70 K CB 2.607 35.114 32.500 0.012 0.000 1.143 70 K HN 0.336 nan 8.250 nan 0.000 0.427 71 V N 5.956 125.876 119.914 0.011 0.000 2.229 71 V HA 0.024 4.144 4.120 0.000 0.000 0.245 71 V C 0.646 176.752 176.094 0.020 0.000 1.243 71 V CA 0.411 62.718 62.300 0.010 0.000 1.176 71 V CB -0.486 31.340 31.823 0.005 0.000 1.323 71 V HN 1.014 nan 8.190 nan 0.000 0.499 72 T N 4.542 119.111 114.554 0.024 0.000 2.516 72 T HA -0.158 4.192 4.350 0.000 0.000 0.261 72 T C 0.766 175.497 174.700 0.052 0.000 1.130 72 T CA 1.512 63.633 62.100 0.034 0.000 1.193 72 T CB -0.055 68.834 68.868 0.034 0.000 0.864 72 T HN 0.615 nan 8.240 nan 0.000 0.410 73 K N 0.849 121.293 120.400 0.074 0.000 2.292 73 K HA 0.679 4.999 4.320 0.000 0.000 0.257 73 K C -1.044 175.628 176.600 0.119 0.000 0.940 73 K CA -0.420 55.947 56.287 0.133 0.000 0.811 73 K CB 2.246 34.875 32.500 0.214 0.000 1.120 73 K HN 0.264 nan 8.250 nan 0.000 0.428 74 I N 4.264 124.920 120.570 0.142 0.000 2.656 74 I HA 0.490 4.660 4.170 0.000 0.000 0.292 74 I C -1.469 174.761 176.117 0.188 0.000 1.144 74 I CA -0.689 60.636 61.300 0.041 0.000 1.038 74 I CB 0.971 38.973 38.000 0.002 0.000 1.244 74 I HN 0.735 nan 8.210 nan 0.000 0.420 75 F N 6.351 126.308 119.950 0.012 0.000 3.750 75 F HA 0.893 5.420 4.527 -0.000 0.000 0.327 75 F C -1.048 174.761 175.800 0.015 0.000 1.225 75 F CA -0.785 57.222 58.000 0.011 0.000 0.928 75 F CB 0.725 39.731 39.000 0.010 0.000 1.670 75 F HN 0.327 nan 8.300 nan 0.000 0.521 76 V N 0.740 120.834 119.914 0.300 0.000 2.700 76 V HA 0.292 4.412 4.120 0.000 0.000 0.246 76 V C -2.469 173.805 176.094 0.301 0.000 1.817 76 V CA -0.627 61.767 62.300 0.156 0.000 0.832 76 V CB 1.377 33.245 31.823 0.076 0.000 1.340 76 V HN 0.942 nan 8.190 nan 0.000 0.479 77 D N 3.876 124.426 120.400 0.251 0.000 2.342 77 D HA 0.449 5.089 4.640 0.000 0.000 0.243 77 D C -0.462 175.857 176.300 0.032 0.000 1.019 77 D CA -0.367 53.730 54.000 0.161 0.000 0.864 77 D CB 2.231 43.131 40.800 0.166 0.000 1.315 77 D HN 0.791 nan 8.370 nan 0.000 0.468 78 E N 0.408 120.592 120.200 -0.027 0.000 2.585 78 E HA 0.322 4.672 4.350 0.000 0.000 0.252 78 E C 0.486 176.947 176.600 -0.232 0.000 0.981 78 E CA 0.087 56.434 56.400 -0.087 0.000 0.943 78 E CB 0.522 30.181 29.700 -0.068 0.000 0.923 78 E HN 0.367 nan 8.360 nan 0.000 0.486 79 G N 3.646 112.284 108.800 -0.271 0.000 2.511 79 G HA2 0.366 4.326 3.960 0.000 0.000 0.316 79 G HA3 0.366 4.326 3.960 0.000 0.000 0.316 79 G C -2.420 172.360 174.900 -0.200 0.000 1.210 79 G CA -1.587 43.234 45.100 -0.465 0.000 0.969 79 G HN 0.287 nan 8.290 nan 0.000 0.492 80 P HA 0.067 nan 4.420 nan 0.000 0.260 80 P C -0.187 177.123 177.300 0.018 0.000 1.172 80 P CA 0.460 63.567 63.100 0.011 0.000 0.760 80 P CB 0.535 32.322 31.700 0.146 0.000 0.773 81 S N 3.749 119.450 115.700 0.001 0.000 2.537 81 S HA 0.319 4.789 4.470 0.000 0.000 0.275 81 S C 0.316 174.920 174.600 0.007 0.000 1.272 81 S CA -0.528 57.672 58.200 0.001 0.000 1.050 81 S CB 0.392 63.588 63.200 -0.007 0.000 0.961 81 S HN 0.447 nan 8.310 nan 0.000 0.496 82 M N 4.425 124.029 119.600 0.007 0.000 2.319 82 M HA 0.148 4.628 4.480 0.000 0.000 0.343 82 M C -0.601 175.698 176.300 -0.001 0.000 1.364 82 M CA -0.108 55.193 55.300 0.001 0.000 1.292 82 M CB -0.655 31.944 32.600 -0.001 0.000 1.432 82 M HN 0.553 nan 8.290 nan 0.000 0.448 83 K N 4.252 124.651 120.400 -0.002 0.000 2.489 83 K HA 0.152 4.472 4.320 0.000 0.000 0.278 83 K C -0.069 176.528 176.600 -0.004 0.000 1.000 83 K CA 0.300 56.586 56.287 -0.003 0.000 1.012 83 K CB 1.024 33.522 32.500 -0.003 0.000 0.903 83 K HN 0.660 nan 8.250 nan 0.000 0.485 84 R N 1.512 122.010 120.500 -0.003 0.000 2.902 84 R HA 0.494 4.834 4.340 0.000 0.000 0.264 84 R C -1.323 174.976 176.300 -0.002 0.000 1.059 84 R CA -0.749 55.349 56.100 -0.003 0.000 0.935 84 R CB 1.214 31.513 30.300 -0.002 0.000 1.325 84 R HN 0.707 nan 8.270 nan 0.000 0.438 85 I N -1.083 119.486 120.570 -0.002 0.000 2.785 85 I HA 0.613 4.783 4.170 0.000 0.000 0.302 85 I C -1.113 175.003 176.117 -0.001 0.000 1.069 85 I CA -1.178 60.121 61.300 -0.002 0.000 1.045 85 I CB 2.233 40.232 38.000 -0.002 0.000 1.236 85 I HN 0.456 nan 8.210 nan 0.000 0.429 86 M N 6.285 125.885 119.600 -0.001 0.000 2.181 86 M HA 0.535 5.015 4.480 0.000 0.000 0.323 86 M C -2.690 173.609 176.300 -0.001 0.000 1.004 86 M CA -2.709 52.591 55.300 -0.001 0.000 0.941 86 M CB 1.602 34.202 32.600 -0.000 0.000 1.579 86 M HN 0.309 nan 8.290 nan 0.000 0.427 87 P HA 0.078 nan 4.420 nan 0.000 0.263 87 P C -0.185 177.115 177.300 -0.000 0.000 1.276 87 P CA 0.161 63.261 63.100 -0.000 0.000 0.986 87 P CB 0.331 32.030 31.700 -0.000 0.000 1.105 88 R N 4.429 124.928 120.500 -0.000 0.000 2.062 88 R HA 0.190 4.530 4.340 0.000 0.000 0.231 88 R C 0.409 176.709 176.300 -0.000 0.000 1.136 88 R CA 1.796 57.896 56.100 -0.000 0.000 0.948 88 R CB -0.302 29.998 30.300 -0.000 0.000 0.845 88 R HN 0.592 nan 8.270 nan 0.000 0.430 89 A N -2.207 120.613 122.820 -0.000 0.000 2.599 89 A HA 0.231 4.551 4.320 0.000 0.000 0.310 89 A C -1.036 176.548 177.584 -0.000 0.000 0.868 89 A CA -0.177 51.860 52.037 -0.000 0.000 0.579 89 A CB -0.356 18.644 19.000 0.000 0.000 1.389 89 A HN 0.289 nan 8.150 nan 0.000 0.434 90 K N -0.509 119.891 120.400 -0.000 0.000 3.071 90 K HA -0.096 4.224 4.320 0.000 0.000 0.265 90 K C 0.972 177.572 176.600 -0.000 0.000 1.060 90 K CA 1.728 58.015 56.287 -0.000 0.000 0.767 90 K CB -1.873 30.627 32.500 -0.000 0.000 1.241 90 K HN 2.742 nan 8.250 nan 0.000 0.486 91 G N 0.170 108.970 108.800 -0.000 0.000 2.171 91 G HA2 -0.307 3.653 3.960 0.000 0.000 0.238 91 G HA3 -0.307 3.653 3.960 0.000 0.000 0.238 91 G C -0.364 174.535 174.900 -0.000 0.000 1.039 91 G CA 0.293 45.393 45.100 -0.000 0.000 0.759 91 G HN 0.373 nan 8.290 nan 0.000 0.501 92 R N -0.490 120.010 120.500 -0.000 0.000 2.532 92 R HA 0.758 5.098 4.340 0.000 0.000 0.297 92 R C -0.040 176.260 176.300 -0.001 0.000 0.984 92 R CA 0.009 56.109 56.100 -0.000 0.000 0.884 92 R CB 2.075 32.375 30.300 -0.000 0.000 1.182 92 R HN 0.702 nan 8.270 nan 0.000 0.442 93 A N 1.870 124.690 122.820 -0.001 0.000 2.386 93 A HA 0.694 5.014 4.320 0.000 0.000 0.308 93 A C -1.387 176.196 177.584 -0.001 0.000 1.128 93 A CA -0.770 51.266 52.037 -0.001 0.000 0.789 93 A CB 1.456 20.456 19.000 -0.001 0.000 1.325 93 A HN 0.836 nan 8.150 nan 0.000 0.437 94 D N -0.484 119.915 120.400 -0.001 0.000 2.857 94 D HA 0.439 5.079 4.640 0.000 0.000 0.227 94 D C -0.423 175.876 176.300 -0.001 0.000 1.192 94 D CA -0.641 53.359 54.000 -0.001 0.000 0.857 94 D CB 1.110 41.910 40.800 -0.001 0.000 1.645 94 D HN 0.534 nan 8.370 nan 0.000 0.482 95 R N 2.313 122.812 120.500 -0.001 0.000 2.449 95 R HA 0.365 4.705 4.340 0.000 0.000 0.296 95 R C -0.762 175.537 176.300 -0.002 0.000 1.047 95 R CA -0.298 55.801 56.100 -0.002 0.000 1.018 95 R CB 0.363 30.662 30.300 -0.002 0.000 0.962 95 R HN 0.697 nan 8.270 nan 0.000 0.428 96 I N 6.414 126.983 120.570 -0.002 0.000 2.466 96 I HA 0.266 4.436 4.170 0.000 0.000 0.289 96 I C -1.193 174.923 176.117 -0.001 0.000 1.026 96 I CA -0.965 60.335 61.300 -0.001 0.000 1.078 96 I CB 1.324 39.324 38.000 -0.001 0.000 1.249 96 I HN 0.600 nan 8.210 nan 0.000 0.429 97 L N 7.524 128.746 121.223 -0.001 0.000 2.307 97 L HA 0.448 4.788 4.340 0.000 0.000 0.282 97 L C -0.070 176.800 176.870 -0.000 0.000 1.051 97 L CA -0.701 54.138 54.840 -0.001 0.000 0.804 97 L CB 1.098 43.155 42.059 -0.003 0.000 1.197 97 L HN 0.457 nan 8.230 nan 0.000 0.431 98 K N 4.546 124.946 120.400 0.001 0.000 2.290 98 K HA 0.322 4.642 4.320 0.000 0.000 0.250 98 K C -0.317 176.285 176.600 0.003 0.000 1.092 98 K CA -0.509 55.779 56.287 0.002 0.000 1.006 98 K CB 0.613 33.116 32.500 0.004 0.000 1.549 98 K HN 0.489 nan 8.250 nan 0.000 0.436 99 R N 1.004 121.505 120.500 0.001 0.000 2.756 99 R HA 0.110 4.450 4.340 0.000 0.000 0.264 99 R C 0.096 176.395 176.300 -0.001 0.000 1.026 99 R CA 0.675 56.774 56.100 -0.002 0.000 1.121 99 R CB 0.583 30.880 30.300 -0.005 0.000 0.999 99 R HN 0.396 nan 8.270 nan 0.000 0.449 100 T N 0.025 114.574 114.554 -0.008 0.000 2.816 100 T HA 0.410 4.760 4.350 0.000 0.000 0.299 100 T C -0.999 173.687 174.700 -0.024 0.000 1.230 100 T CA -0.636 61.461 62.100 -0.005 0.000 1.007 100 T CB 2.200 71.079 68.868 0.018 0.000 1.289 100 T HN 0.458 nan 8.240 nan 0.000 0.508 101 S N -0.514 115.174 115.700 -0.020 0.000 2.651 101 S HA 0.516 4.986 4.470 0.000 0.000 0.279 101 S C -1.657 172.976 174.600 0.056 0.000 1.148 101 S CA -0.735 57.457 58.200 -0.014 0.000 0.837 101 S CB 1.252 64.451 63.200 -0.001 0.000 1.138 101 S HN 0.713 nan 8.310 nan 0.000 0.478 102 H N 1.025 120.045 119.070 -0.084 0.000 2.725 102 H HA 0.414 4.970 4.556 0.000 0.000 0.283 102 H C -0.650 174.631 175.328 -0.078 0.000 1.110 102 H CA -0.496 55.490 56.048 -0.103 0.000 1.289 102 H CB 0.516 30.240 29.762 -0.063 0.000 1.400 102 H HN 0.349 nan 8.280 nan 0.000 0.493 103 I N 3.249 123.815 120.570 -0.007 0.000 2.533 103 I HA 0.023 4.193 4.170 0.000 0.000 0.284 103 I C 0.232 176.276 176.117 -0.122 0.000 1.109 103 I CA 0.588 61.862 61.300 -0.042 0.000 1.412 103 I CB 0.712 38.709 38.000 -0.006 0.000 1.396 103 I HN 0.477 nan 8.210 nan 0.000 0.543 104 T N 5.974 120.355 114.554 -0.287 0.000 2.906 104 T HA 0.416 4.766 4.350 0.000 0.000 0.302 104 T C -0.307 174.059 174.700 -0.556 0.000 1.002 104 T CA -0.426 61.346 62.100 -0.546 0.000 0.988 104 T CB 1.447 69.682 68.868 -1.055 0.000 0.972 104 T HN 0.166 nan 8.240 nan 0.000 0.447 105 V N 3.845 123.568 119.914 -0.319 0.000 2.547 105 V HA 0.622 4.742 4.120 0.000 0.000 0.299 105 V C -0.312 175.677 176.094 -0.174 0.000 1.040 105 V CA -0.678 61.499 62.300 -0.205 0.000 0.913 105 V CB 1.979 33.736 31.823 -0.110 0.000 0.992 105 V HN 0.698 nan 8.190 nan 0.000 0.449 106 V N 5.261 125.116 119.914 -0.099 0.000 2.443 106 V HA 0.311 4.431 4.120 0.000 0.000 0.272 106 V C -0.208 175.882 176.094 -0.006 0.000 1.002 106 V CA -0.608 61.671 62.300 -0.036 0.000 0.840 106 V CB 1.509 33.352 31.823 0.033 0.000 1.042 106 V HN 0.720 nan 8.190 nan 0.000 0.446 107 V N 1.897 121.805 119.914 -0.010 0.000 2.743 107 V HA 0.936 5.056 4.120 0.000 0.000 0.301 107 V C 0.152 176.250 176.094 0.005 0.000 1.057 107 V CA 0.210 62.510 62.300 -0.001 0.000 1.006 107 V CB 1.602 33.422 31.823 -0.005 0.000 1.024 107 V HN 0.665 nan 8.190 nan 0.000 0.473 108 S N 0.982 116.687 115.700 0.009 0.000 3.144 108 S HA 0.453 4.923 4.470 0.000 0.000 0.325 108 S C -1.156 173.449 174.600 0.008 0.000 1.161 108 S CA -0.686 57.520 58.200 0.011 0.000 0.920 108 S CB 1.061 64.271 63.200 0.017 0.000 1.340 108 S HN 0.917 nan 8.310 nan 0.000 0.681 109 D N 1.485 121.890 120.400 0.008 0.000 2.362 109 D HA 0.293 4.933 4.640 0.000 0.000 0.242 109 D C 0.260 176.565 176.300 0.008 0.000 1.132 109 D CA 0.126 54.130 54.000 0.007 0.000 0.907 109 D CB 0.454 41.258 40.800 0.006 0.000 1.195 109 D HN 0.252 nan 8.370 nan 0.000 0.429 110 R N 0.000 120.504 120.500 0.007 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 0.000 0.921 110 R CB 0.000 30.304 30.300 0.007 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535