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 3kcr_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 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 E N 2.474 122.675 120.200 0.002 0.000 2.413 2 E HA 0.383 4.734 4.350 0.000 0.000 0.263 2 E C -0.786 175.810 176.600 -0.005 0.000 1.015 2 E CA 0.617 57.018 56.400 0.002 0.000 0.916 2 E CB 0.667 30.370 29.700 0.006 0.000 0.947 2 E HN 0.407 nan 8.360 nan 0.000 0.440 3 T N 2.309 116.859 114.554 -0.007 0.000 2.932 3 T HA 0.487 4.837 4.350 0.000 0.000 0.318 3 T C -0.089 174.603 174.700 -0.015 0.000 1.265 3 T CA -0.796 61.294 62.100 -0.017 0.000 1.036 3 T CB 0.785 69.637 68.868 -0.027 0.000 1.209 3 T HN 0.555 nan 8.240 nan 0.000 0.484 4 I N 1.071 121.628 120.570 -0.023 0.000 3.674 4 I HA 1.004 5.174 4.170 0.000 0.000 0.287 4 I C -0.369 175.731 176.117 -0.028 0.000 1.270 4 I CA -1.189 60.096 61.300 -0.025 0.000 0.949 4 I CB 1.512 39.490 38.000 -0.036 0.000 1.474 4 I HN 0.759 nan 8.210 nan 0.000 0.636 5 A N 1.647 124.449 122.820 -0.030 0.000 2.547 5 A HA 0.610 4.930 4.320 0.000 0.000 0.298 5 A C -1.220 176.345 177.584 -0.032 0.000 1.062 5 A CA -0.841 51.176 52.037 -0.034 0.000 0.748 5 A CB 1.102 20.091 19.000 -0.018 0.000 1.288 5 A HN 0.859 nan 8.150 nan 0.000 0.396 6 K N 0.847 121.214 120.400 -0.055 0.000 2.482 6 K HA 0.777 5.097 4.320 0.000 0.000 0.257 6 K C -1.004 175.545 176.600 -0.086 0.000 0.969 6 K CA -0.874 55.372 56.287 -0.067 0.000 0.842 6 K CB 1.821 34.256 32.500 -0.107 0.000 1.359 6 K HN 0.697 nan 8.250 nan 0.000 0.441 7 H N 0.638 119.638 119.070 -0.116 0.000 2.638 7 H HA 0.370 4.926 4.556 0.000 0.000 0.317 7 H C -0.972 174.217 175.328 -0.233 0.000 1.006 7 H CA -0.595 55.377 56.048 -0.127 0.000 1.222 7 H CB 0.935 30.652 29.762 -0.076 0.000 1.419 7 H HN 0.460 nan 8.280 nan 0.000 0.489 8 R N 2.611 122.661 120.500 -0.750 0.000 2.500 8 R HA 0.185 4.525 4.340 0.000 0.000 0.275 8 R C -0.005 175.814 176.300 -0.801 0.000 1.051 8 R CA -0.473 55.029 56.100 -0.997 0.000 1.088 8 R CB 0.562 30.006 30.300 -1.426 0.000 1.063 8 R HN 0.947 nan 8.270 nan 0.000 0.511 9 H N -1.875 116.767 119.070 -0.713 0.000 2.903 9 H HA -0.160 4.397 4.556 0.000 0.000 0.285 9 H C -0.488 174.928 175.328 0.146 0.000 1.231 9 H CA 0.394 56.413 56.048 -0.048 0.000 1.135 9 H CB -1.904 27.883 29.762 0.042 0.000 1.328 9 H HN 0.729 nan 8.280 nan 0.000 0.388 10 A N 1.770 124.751 122.820 0.268 0.000 2.526 10 A HA 0.239 4.559 4.320 0.000 0.000 0.267 10 A C 0.721 178.356 177.584 0.084 0.000 1.095 10 A CA -0.052 52.090 52.037 0.175 0.000 0.775 10 A CB -0.056 19.012 19.000 0.113 0.000 1.036 10 A HN 0.348 nan 8.150 nan 0.000 0.510 11 R N 2.454 122.966 120.500 0.021 0.000 2.216 11 R HA 0.592 4.932 4.340 0.000 0.000 0.332 11 R C 0.206 176.502 176.300 -0.008 0.000 1.056 11 R CA 0.316 56.428 56.100 0.019 0.000 0.901 11 R CB 0.853 31.158 30.300 0.007 0.000 1.039 11 R HN 0.670 nan 8.270 nan 0.000 0.456 12 S N 0.819 116.526 115.700 0.010 0.000 2.683 12 S HA 0.347 4.817 4.470 0.000 0.000 0.269 12 S C -1.058 173.550 174.600 0.013 0.000 1.165 12 S CA -0.855 57.346 58.200 0.003 0.000 0.840 12 S CB 0.972 64.171 63.200 -0.002 0.000 1.169 12 S HN 0.460 nan 8.310 nan 0.000 0.490 13 S N 1.733 117.440 115.700 0.011 0.000 2.498 13 S HA 0.409 4.879 4.470 0.000 0.000 0.281 13 S C 0.799 175.411 174.600 0.020 0.000 1.265 13 S CA 0.250 58.459 58.200 0.015 0.000 1.071 13 S CB 0.926 64.133 63.200 0.012 0.000 0.894 13 S HN 0.874 nan 8.310 nan 0.000 0.491 14 A N 3.259 126.095 122.820 0.026 0.000 2.345 14 A HA 0.137 4.458 4.320 0.000 0.000 0.225 14 A C 1.673 179.276 177.584 0.032 0.000 1.243 14 A CA -0.088 51.969 52.037 0.033 0.000 0.875 14 A CB -0.058 18.968 19.000 0.043 0.000 0.929 14 A HN 0.799 nan 8.150 nan 0.000 0.502 15 Q N 0.073 119.888 119.800 0.026 0.000 2.187 15 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 15 Q C 1.139 177.154 176.000 0.026 0.000 0.957 15 Q CA 1.070 56.888 55.803 0.025 0.000 0.857 15 Q CB -0.009 28.741 28.738 0.020 0.000 0.929 15 Q HN 0.594 nan 8.270 nan 0.000 0.453 16 K N 0.199 120.613 120.400 0.023 0.000 2.404 16 K HA 0.021 4.341 4.320 0.000 0.000 0.194 16 K C 1.642 178.255 176.600 0.022 0.000 1.023 16 K CA 0.419 56.718 56.287 0.020 0.000 1.094 16 K CB 0.667 33.176 32.500 0.015 0.000 0.841 16 K HN 0.107 nan 8.250 nan 0.000 0.523 17 V N -2.231 117.699 119.914 0.026 0.000 3.471 17 V HA 0.151 4.271 4.120 0.000 0.000 0.258 17 V C 1.739 177.856 176.094 0.038 0.000 1.192 17 V CA 0.543 62.859 62.300 0.028 0.000 1.116 17 V CB -0.151 31.689 31.823 0.028 0.000 0.792 17 V HN 0.093 nan 8.190 nan 0.000 0.459 18 R N -0.610 119.916 120.500 0.043 0.000 2.404 18 R HA 0.491 4.831 4.340 0.000 0.000 0.237 18 R C 1.179 177.510 176.300 0.051 0.000 0.907 18 R CA 0.091 56.226 56.100 0.058 0.000 1.063 18 R CB 0.369 30.706 30.300 0.061 0.000 1.134 18 R HN 0.508 nan 8.270 nan 0.000 0.529 19 L N 0.175 121.421 121.223 0.039 0.000 2.910 19 L HA 0.249 4.590 4.340 0.000 0.000 0.252 19 L C 0.722 177.610 176.870 0.030 0.000 1.195 19 L CA -0.051 54.808 54.840 0.032 0.000 1.003 19 L CB 1.684 43.758 42.059 0.025 0.000 1.328 19 L HN 0.011 nan 8.230 nan 0.000 0.540 20 V N -1.709 118.226 119.914 0.034 0.000 3.359 20 V HA 0.257 4.377 4.120 0.000 0.000 0.270 20 V C 1.949 178.066 176.094 0.038 0.000 1.583 20 V CA 1.063 63.382 62.300 0.032 0.000 1.019 20 V CB 1.148 32.987 31.823 0.027 0.000 0.831 20 V HN 0.240 nan 8.190 nan 0.000 0.426 21 A N 1.028 123.877 122.820 0.048 0.000 1.873 21 A HA -0.200 4.120 4.320 0.000 0.000 0.215 21 A C 1.817 179.440 177.584 0.066 0.000 1.186 21 A CA 1.949 54.023 52.037 0.061 0.000 0.616 21 A CB -0.652 18.400 19.000 0.086 0.000 0.823 21 A HN 0.773 nan 8.150 nan 0.000 0.442 22 D N 0.534 120.971 120.400 0.062 0.000 2.221 22 D HA -0.174 4.466 4.640 0.000 0.000 0.204 22 D C 1.818 178.141 176.300 0.038 0.000 0.982 22 D CA 1.287 55.317 54.000 0.051 0.000 0.857 22 D CB -0.521 40.301 40.800 0.036 0.000 0.934 22 D HN 0.509 nan 8.370 nan 0.000 0.475 23 L N 0.543 121.787 121.223 0.035 0.000 2.127 23 L HA -0.078 4.262 4.340 0.000 0.000 0.211 23 L C 2.124 179.012 176.870 0.029 0.000 1.089 23 L CA 1.083 55.940 54.840 0.029 0.000 0.757 23 L CB -0.420 41.656 42.059 0.029 0.000 0.899 23 L HN 0.201 nan 8.230 nan 0.000 0.434 24 I N -4.589 116.003 120.570 0.036 0.000 3.817 24 I HA 0.236 4.406 4.170 0.000 0.000 0.322 24 I C 0.248 176.388 176.117 0.039 0.000 1.512 24 I CA -0.630 60.692 61.300 0.036 0.000 1.066 24 I CB 0.075 38.098 38.000 0.037 0.000 1.336 24 I HN -0.082 nan 8.210 nan 0.000 0.539 25 R N 2.017 122.542 120.500 0.041 0.000 2.679 25 R HA 0.377 4.717 4.340 0.000 0.000 0.268 25 R C 1.201 177.519 176.300 0.031 0.000 1.044 25 R CA 1.084 57.209 56.100 0.042 0.000 1.105 25 R CB 0.378 30.703 30.300 0.042 0.000 0.989 25 R HN 0.598 nan 8.270 nan 0.000 0.447 26 G N 1.574 110.392 108.800 0.031 0.000 2.141 26 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 26 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 26 G C 0.396 175.309 174.900 0.022 0.000 0.982 26 G CA -0.214 44.900 45.100 0.024 0.000 0.662 26 G HN 0.474 nan 8.290 nan 0.000 0.527 27 K N 0.754 121.169 120.400 0.025 0.000 2.446 27 K HA 0.301 4.621 4.320 0.000 0.000 0.203 27 K C 1.336 177.950 176.600 0.024 0.000 1.027 27 K CA 0.569 56.871 56.287 0.025 0.000 1.166 27 K CB 0.064 32.582 32.500 0.029 0.000 0.869 27 K HN 0.744 nan 8.250 nan 0.000 0.504 28 K N -1.224 119.190 120.400 0.022 0.000 1.909 28 K HA -0.270 4.050 4.320 0.000 0.000 0.242 28 K C 0.856 177.470 176.600 0.023 0.000 1.617 28 K CA 1.669 57.969 56.287 0.021 0.000 0.522 28 K CB -1.406 31.105 32.500 0.019 0.000 0.770 28 K HN 0.066 nan 8.250 nan 0.000 0.792 29 V N -3.558 116.369 119.914 0.022 0.000 3.400 29 V HA 0.072 4.192 4.120 0.000 0.000 0.281 29 V C 1.638 177.746 176.094 0.023 0.000 1.617 29 V CA 0.922 63.235 62.300 0.022 0.000 1.044 29 V CB 0.713 32.548 31.823 0.019 0.000 0.858 29 V HN 0.742 nan 8.190 nan 0.000 0.425 30 S N 2.509 118.223 115.700 0.023 0.000 2.368 30 S HA -0.277 4.193 4.470 0.000 0.000 0.225 30 S C 1.809 176.428 174.600 0.030 0.000 1.030 30 S CA 1.816 60.030 58.200 0.023 0.000 0.999 30 S CB -0.613 62.600 63.200 0.021 0.000 0.844 30 S HN 0.895 nan 8.310 nan 0.000 0.459 31 Q N 0.229 120.049 119.800 0.034 0.000 2.282 31 Q HA 0.551 4.892 4.340 0.000 0.000 0.206 31 Q C 1.761 177.795 176.000 0.057 0.000 0.878 31 Q CA 0.460 56.290 55.803 0.046 0.000 0.944 31 Q CB 0.039 28.799 28.738 0.038 0.000 1.100 31 Q HN 0.583 nan 8.270 nan 0.000 0.509 32 A N 0.951 123.797 122.820 0.044 0.000 2.014 32 A HA 0.184 4.504 4.320 0.000 0.000 0.210 32 A C 1.935 179.541 177.584 0.037 0.000 1.188 32 A CA 0.012 52.074 52.037 0.042 0.000 0.731 32 A CB -0.216 18.804 19.000 0.033 0.000 0.858 32 A HN 0.289 nan 8.150 nan 0.000 0.464 33 L N 0.172 121.410 121.223 0.025 0.000 2.083 33 L HA -0.195 4.146 4.340 0.000 0.000 0.209 33 L C 1.843 178.706 176.870 -0.012 0.000 1.083 33 L CA 1.482 56.325 54.840 0.005 0.000 0.752 33 L CB -0.415 41.644 42.059 0.000 0.000 0.899 33 L HN 0.372 nan 8.230 nan 0.000 0.433 34 D N 0.123 120.535 120.400 0.020 0.000 2.144 34 D HA -0.185 4.456 4.640 0.000 0.000 0.199 34 D C 2.242 178.557 176.300 0.025 0.000 0.984 34 D CA 1.337 55.350 54.000 0.022 0.000 0.834 34 D CB -0.201 40.720 40.800 0.203 0.000 0.955 34 D HN 0.377 nan 8.370 nan 0.000 0.465 35 I N 1.139 121.796 120.570 0.145 0.000 2.145 35 I HA -0.280 3.891 4.170 0.000 0.000 0.244 35 I C 2.253 178.426 176.117 0.094 0.000 1.075 35 I CA 0.788 62.207 61.300 0.198 0.000 1.332 35 I CB -0.407 37.666 38.000 0.123 0.000 1.033 35 I HN 0.011 nan 8.210 nan 0.000 0.410 36 L N 0.750 121.972 121.223 -0.001 0.000 2.043 36 L HA -0.195 4.145 4.340 0.000 0.000 0.212 36 L C 2.705 179.507 176.870 -0.112 0.000 1.075 36 L CA 2.577 57.394 54.840 -0.038 0.000 0.752 36 L CB -2.359 39.673 42.059 -0.045 0.000 0.891 36 L HN 0.482 nan 8.230 nan 0.000 0.432 37 T N -3.956 110.438 114.554 -0.266 0.000 3.400 37 T HA -0.103 4.247 4.350 0.000 0.000 0.254 37 T C 0.837 175.092 174.700 -0.741 0.000 1.153 37 T CA 0.508 62.326 62.100 -0.469 0.000 1.012 37 T CB -0.591 67.956 68.868 -0.535 0.000 0.994 37 T HN 0.413 nan 8.240 nan 0.000 0.555 38 Y N -0.073 120.228 120.300 0.001 0.000 2.767 38 Y HA 0.319 4.869 4.550 0.000 0.000 0.254 38 Y C 0.495 176.396 175.900 0.002 0.000 1.133 38 Y CA -1.090 57.011 58.100 0.001 0.000 1.225 38 Y CB 0.898 39.359 38.460 0.002 0.000 1.312 38 Y HN 0.197 nan 8.280 nan 0.000 0.560 39 T N 0.287 114.880 114.554 0.065 0.000 2.856 39 T HA 0.212 4.562 4.350 0.000 0.000 0.283 39 T C 0.598 175.311 174.700 0.022 0.000 1.008 39 T CA -0.776 61.354 62.100 0.050 0.000 0.997 39 T CB 1.318 70.208 68.868 0.036 0.000 0.992 39 T HN 0.193 nan 8.240 nan 0.000 0.454 40 N N 1.264 119.978 118.700 0.024 0.000 2.336 40 N HA 0.057 4.797 4.740 0.000 0.000 0.189 40 N C -0.066 175.448 175.510 0.006 0.000 1.113 40 N CA 0.323 53.382 53.050 0.015 0.000 0.858 40 N CB 0.655 39.153 38.487 0.018 0.000 0.970 40 N HN 0.427 nan 8.380 nan 0.000 0.471 41 K N 0.629 121.031 120.400 0.004 0.000 2.267 41 K HA 0.219 4.539 4.320 0.000 0.000 0.246 41 K C 0.794 177.390 176.600 -0.006 0.000 0.954 41 K CA -0.558 55.730 56.287 0.002 0.000 0.824 41 K CB 2.678 35.182 32.500 0.007 0.000 1.167 41 K HN -0.205 nan 8.250 nan 0.000 0.431 42 K N 1.564 121.960 120.400 -0.008 0.000 2.002 42 K HA -0.153 4.167 4.320 0.000 0.000 0.209 42 K C 1.732 178.320 176.600 -0.021 0.000 1.048 42 K CA 1.848 58.126 56.287 -0.016 0.000 0.930 42 K CB -0.143 32.349 32.500 -0.013 0.000 0.714 42 K HN 0.697 nan 8.250 nan 0.000 0.438 43 A N 0.702 123.515 122.820 -0.012 0.000 2.067 43 A HA -0.007 4.313 4.320 0.000 0.000 0.219 43 A C 2.146 179.724 177.584 -0.010 0.000 1.158 43 A CA 1.513 53.543 52.037 -0.012 0.000 0.661 43 A CB -0.625 18.376 19.000 0.002 0.000 0.801 43 A HN 0.516 nan 8.150 nan 0.000 0.452 44 A N 0.176 122.991 122.820 -0.008 0.000 1.824 44 A HA -0.058 4.262 4.320 0.000 0.000 0.215 44 A C 2.018 179.592 177.584 -0.017 0.000 1.209 44 A CA 2.071 54.105 52.037 -0.006 0.000 0.614 44 A CB -1.384 17.615 19.000 -0.001 0.000 0.852 44 A HN 1.143 nan 8.150 nan 0.000 0.447 45 V N -1.714 118.184 119.914 -0.027 0.000 3.590 45 V HA 0.095 4.215 4.120 0.000 0.000 0.272 45 V C 1.595 177.664 176.094 -0.042 0.000 1.233 45 V CA 1.538 63.814 62.300 -0.039 0.000 1.182 45 V CB -0.773 31.023 31.823 -0.045 0.000 0.901 45 V HN 0.467 nan 8.190 nan 0.000 0.485 46 L N 0.828 122.026 121.223 -0.042 0.000 2.467 46 L HA 0.286 4.626 4.340 0.000 0.000 0.213 46 L C 2.174 179.012 176.870 -0.053 0.000 1.053 46 L CA 1.940 56.742 54.840 -0.063 0.000 0.847 46 L CB 0.166 42.184 42.059 -0.068 0.000 1.075 46 L HN 0.202 nan 8.230 nan 0.000 0.479 47 V N -2.778 117.120 119.914 -0.028 0.000 3.306 47 V HA 0.021 4.141 4.120 0.000 0.000 0.264 47 V C 2.326 178.417 176.094 -0.006 0.000 1.149 47 V CA 1.270 63.564 62.300 -0.010 0.000 1.143 47 V CB -1.093 30.730 31.823 -0.001 0.000 0.767 47 V HN 0.494 nan 8.190 nan 0.000 0.476 48 K N 1.421 121.811 120.400 -0.015 0.000 2.155 48 K HA -0.169 4.151 4.320 0.000 0.000 0.203 48 K C 2.264 178.858 176.600 -0.010 0.000 1.052 48 K CA 1.614 57.892 56.287 -0.015 0.000 0.948 48 K CB -0.111 32.371 32.500 -0.029 0.000 0.728 48 K HN 0.577 nan 8.250 nan 0.000 0.448 49 K N 0.753 121.147 120.400 -0.010 0.000 2.057 49 K HA -0.112 4.208 4.320 0.000 0.000 0.207 49 K C 1.711 178.320 176.600 0.016 0.000 1.049 49 K CA 1.731 58.018 56.287 0.001 0.000 0.931 49 K CB 0.087 32.587 32.500 -0.000 0.000 0.714 49 K HN 0.167 nan 8.250 nan 0.000 0.440 50 V N -0.920 119.009 119.914 0.025 0.000 3.590 50 V HA 0.035 4.155 4.120 0.000 0.000 0.265 50 V C 1.877 177.978 176.094 0.013 0.000 1.239 50 V CA 0.355 62.673 62.300 0.030 0.000 1.117 50 V CB -0.161 31.694 31.823 0.054 0.000 0.818 50 V HN 0.230 nan 8.190 nan 0.000 0.451 51 L N 2.868 124.096 121.223 0.009 0.000 2.056 51 L HA -0.050 4.290 4.340 0.000 0.000 0.207 51 L C 2.381 179.256 176.870 0.008 0.000 1.078 51 L CA 2.699 57.543 54.840 0.006 0.000 0.749 51 L CB -0.738 41.324 42.059 0.005 0.000 0.901 51 L HN 0.655 nan 8.230 nan 0.000 0.433 52 E N -1.894 118.311 120.200 0.008 0.000 2.478 52 E HA -0.035 4.315 4.350 0.000 0.000 0.194 52 E C 1.957 178.567 176.600 0.016 0.000 1.045 52 E CA 0.712 57.117 56.400 0.010 0.000 0.868 52 E CB -0.200 29.502 29.700 0.003 0.000 0.885 52 E HN 0.405 nan 8.360 nan 0.000 0.505 53 S N 0.294 116.004 115.700 0.017 0.000 2.377 53 S HA 0.026 4.496 4.470 0.000 0.000 0.223 53 S C 2.076 176.687 174.600 0.019 0.000 1.030 53 S CA 0.894 59.106 58.200 0.021 0.000 0.970 53 S CB -0.248 62.963 63.200 0.018 0.000 0.830 53 S HN 0.474 nan 8.310 nan 0.000 0.473 54 A N 1.418 124.245 122.820 0.011 0.000 1.930 54 A HA 0.068 4.388 4.320 0.000 0.000 0.217 54 A C 2.072 179.664 177.584 0.013 0.000 1.175 54 A CA 1.234 53.274 52.037 0.004 0.000 0.627 54 A CB -0.714 18.287 19.000 0.000 0.000 0.815 54 A HN 0.598 nan 8.150 nan 0.000 0.443 55 I N -0.163 120.419 120.570 0.020 0.000 2.113 55 I HA -0.291 3.879 4.170 0.000 0.000 0.238 55 I C 2.855 179.002 176.117 0.049 0.000 1.070 55 I CA 1.262 62.579 61.300 0.028 0.000 1.332 55 I CB -0.312 37.701 38.000 0.022 0.000 1.044 55 I HN 0.339 nan 8.210 nan 0.000 0.402 56 A N 0.384 123.237 122.820 0.055 0.000 2.178 56 A HA -0.144 4.176 4.320 0.000 0.000 0.218 56 A C 1.762 179.444 177.584 0.164 0.000 1.157 56 A CA 1.522 53.616 52.037 0.094 0.000 0.689 56 A CB -0.504 18.538 19.000 0.071 0.000 0.787 56 A HN 0.482 nan 8.150 nan 0.000 0.465 57 N N -0.542 118.206 118.700 0.080 0.000 2.407 57 N HA 0.148 4.888 4.740 0.000 0.000 0.182 57 N C 0.802 176.301 175.510 -0.018 0.000 1.079 57 N CA 0.866 53.918 53.050 0.003 0.000 0.882 57 N CB -0.019 38.450 38.487 -0.029 0.000 1.106 57 N HN 0.323 nan 8.380 nan 0.000 0.461 58 A N 1.464 124.298 122.820 0.023 0.000 3.202 58 A HA 0.229 4.549 4.320 0.000 0.000 0.258 58 A C 0.789 178.402 177.584 0.049 0.000 1.572 58 A CA -0.206 51.841 52.037 0.017 0.000 1.241 58 A CB -0.525 18.483 19.000 0.014 0.000 1.127 58 A HN 0.424 nan 8.150 nan 0.000 0.648 59 E N -0.911 119.345 120.200 0.094 0.000 2.566 59 E HA 0.003 4.353 4.350 0.000 0.000 0.193 59 E C 0.740 177.454 176.600 0.190 0.000 0.945 59 E CA 0.429 56.904 56.400 0.125 0.000 1.449 59 E CB -0.060 29.718 29.700 0.130 0.000 1.654 59 E HN 0.608 nan 8.360 nan 0.000 0.844 60 H N -0.194 118.875 119.070 -0.002 0.000 1.791 60 H HA 0.204 4.760 4.556 0.000 0.000 0.134 60 H C 0.801 176.128 175.328 -0.003 0.000 1.063 60 H CA 0.563 56.610 56.048 -0.002 0.000 0.847 60 H CB -0.464 29.297 29.762 -0.002 0.000 0.609 60 H HN 0.021 nan 8.280 nan 0.000 0.298 61 N N 1.324 119.600 118.700 -0.706 0.000 2.166 61 N HA -0.058 4.682 4.740 0.000 0.000 0.186 61 N C -0.695 174.693 175.510 -0.204 0.000 1.019 61 N CA 1.664 54.424 53.050 -0.484 0.000 0.856 61 N CB 0.119 38.313 38.487 -0.488 0.000 0.993 61 N HN 0.407 nan 8.380 nan 0.000 0.426 62 D N -0.664 119.650 120.400 -0.142 0.000 2.505 62 D HA 0.449 5.090 4.640 0.000 0.000 0.250 62 D C 0.638 176.920 176.300 -0.030 0.000 1.164 62 D CA -0.190 53.769 54.000 -0.068 0.000 0.870 62 D CB 1.516 42.284 40.800 -0.054 0.000 1.160 62 D HN 0.228 nan 8.370 nan 0.000 0.549 63 G N 2.250 111.041 108.800 -0.016 0.000 2.574 63 G HA2 0.148 4.108 3.960 0.000 0.000 0.295 63 G HA3 0.148 4.108 3.960 0.000 0.000 0.295 63 G C -0.203 174.711 174.900 0.023 0.000 1.300 63 G CA -0.054 45.048 45.100 0.004 0.000 0.944 63 G HN 1.126 nan 8.290 nan 0.000 0.551 64 A N -0.961 121.876 122.820 0.028 0.000 2.547 64 A HA 0.745 5.065 4.320 0.000 0.000 0.297 64 A C -0.383 177.219 177.584 0.030 0.000 1.056 64 A CA 0.949 53.011 52.037 0.041 0.000 0.688 64 A CB 1.317 20.343 19.000 0.043 0.000 1.282 64 A HN 2.203 nan 8.150 nan 0.000 0.400 65 D N -1.236 119.184 120.400 0.033 0.000 10.599 65 D HA -0.110 4.530 4.640 0.000 0.000 0.340 65 D C -0.006 176.309 176.300 0.024 0.000 3.145 65 D CA 1.012 55.027 54.000 0.024 0.000 2.668 65 D CB -0.366 40.445 40.800 0.018 0.000 1.254 65 D HN 1.461 nan 8.370 nan 0.000 0.949 66 I N -3.665 116.917 120.570 0.020 0.000 4.387 66 I HA 0.221 4.391 4.170 0.000 0.000 0.374 66 I C -0.199 175.928 176.117 0.017 0.000 1.196 66 I CA -0.447 60.865 61.300 0.020 0.000 1.221 66 I CB 0.580 38.593 38.000 0.022 0.000 2.146 66 I HN 0.098 nan 8.210 nan 0.000 0.711 67 D N 2.908 123.317 120.400 0.015 0.000 2.460 67 D HA 0.117 4.757 4.640 0.000 0.000 0.229 67 D C -0.134 176.174 176.300 0.013 0.000 1.170 67 D CA 0.528 54.537 54.000 0.014 0.000 0.827 67 D CB 0.546 41.353 40.800 0.012 0.000 0.973 67 D HN 0.742 nan 8.370 nan 0.000 0.496 68 D N -1.222 119.186 120.400 0.014 0.000 2.601 68 D HA 0.072 4.712 4.640 0.000 0.000 0.350 68 D C 0.041 176.349 176.300 0.014 0.000 1.386 68 D CA -0.235 53.773 54.000 0.013 0.000 0.929 68 D CB -0.159 40.648 40.800 0.012 0.000 1.456 68 D HN -0.013 nan 8.370 nan 0.000 0.430 69 L N 0.693 121.925 121.223 0.015 0.000 2.329 69 L HA 0.566 4.906 4.340 0.000 0.000 0.279 69 L C -0.341 176.540 176.870 0.018 0.000 1.014 69 L CA -0.953 53.897 54.840 0.016 0.000 0.814 69 L CB 2.232 44.301 42.059 0.017 0.000 1.257 69 L HN -0.080 nan 8.230 nan 0.000 0.424 70 K N 1.479 121.891 120.400 0.020 0.000 2.259 70 K HA 0.423 4.743 4.320 0.000 0.000 0.249 70 K C -0.878 175.737 176.600 0.026 0.000 0.942 70 K CA -0.647 55.653 56.287 0.022 0.000 0.816 70 K CB 2.367 34.880 32.500 0.022 0.000 1.155 70 K HN 0.305 nan 8.250 nan 0.000 0.428 71 V N 6.085 126.016 119.914 0.029 0.000 2.229 71 V HA 0.010 4.130 4.120 0.000 0.000 0.245 71 V C 0.985 177.106 176.094 0.044 0.000 1.243 71 V CA 0.521 62.843 62.300 0.035 0.000 1.176 71 V CB -0.680 31.164 31.823 0.035 0.000 1.323 71 V HN 1.084 nan 8.190 nan 0.000 0.499 72 T N 3.697 118.278 114.554 0.045 0.000 2.516 72 T HA -0.179 4.172 4.350 0.000 0.000 0.261 72 T C 0.820 175.563 174.700 0.071 0.000 1.130 72 T CA 1.132 63.262 62.100 0.050 0.000 1.193 72 T CB -0.180 68.715 68.868 0.045 0.000 0.864 72 T HN 0.598 nan 8.240 nan 0.000 0.410 73 K N 0.849 121.316 120.400 0.111 0.000 2.244 73 K HA 0.723 5.043 4.320 0.000 0.000 0.260 73 K C -1.160 175.576 176.600 0.226 0.000 0.951 73 K CA -0.613 55.789 56.287 0.192 0.000 0.826 73 K CB 2.226 34.918 32.500 0.321 0.000 1.108 73 K HN 0.398 nan 8.250 nan 0.000 0.433 74 I N 4.242 124.966 120.570 0.256 0.000 2.607 74 I HA 0.438 4.608 4.170 0.000 0.000 0.290 74 I C -1.324 175.009 176.117 0.360 0.000 1.129 74 I CA -0.649 60.788 61.300 0.228 0.000 1.042 74 I CB 0.870 38.927 38.000 0.095 0.000 1.242 74 I HN 0.709 nan 8.210 nan 0.000 0.421 75 F N 6.392 126.349 119.950 0.012 0.000 4.061 75 F HA 0.867 5.395 4.527 0.000 0.000 0.317 75 F C -1.027 174.783 175.800 0.018 0.000 1.288 75 F CA -0.769 57.239 58.000 0.014 0.000 0.922 75 F CB 0.382 39.389 39.000 0.012 0.000 1.794 75 F HN 0.287 nan 8.300 nan 0.000 0.495 76 V N 0.803 120.653 119.914 -0.107 0.000 2.769 76 V HA 0.387 4.507 4.120 0.000 0.000 0.247 76 V C -2.480 173.633 176.094 0.032 0.000 1.794 76 V CA -0.527 61.702 62.300 -0.119 0.000 0.860 76 V CB 1.322 33.143 31.823 -0.003 0.000 1.327 76 V HN 0.917 nan 8.190 nan 0.000 0.476 77 D N 3.557 123.939 120.400 -0.029 0.000 2.342 77 D HA 0.411 5.052 4.640 0.000 0.000 0.243 77 D C -0.342 175.978 176.300 0.034 0.000 1.019 77 D CA -0.219 53.822 54.000 0.069 0.000 0.864 77 D CB 2.381 43.227 40.800 0.078 0.000 1.315 77 D HN 0.885 nan 8.370 nan 0.000 0.468 78 E N 0.220 120.442 120.200 0.037 0.000 2.558 78 E HA 0.316 4.666 4.350 0.000 0.000 0.255 78 E C -0.008 176.571 176.600 -0.034 0.000 0.968 78 E CA 0.038 56.445 56.400 0.012 0.000 0.939 78 E CB 0.388 30.092 29.700 0.006 0.000 0.921 78 E HN 0.476 nan 8.360 nan 0.000 0.477 79 G N 4.486 113.259 108.800 -0.044 0.000 2.509 79 G HA2 0.424 4.384 3.960 0.000 0.000 0.328 79 G HA3 0.424 4.384 3.960 0.000 0.000 0.328 79 G C -2.520 172.239 174.900 -0.235 0.000 1.194 79 G CA -1.551 43.398 45.100 -0.251 0.000 0.967 79 G HN 0.462 nan 8.290 nan 0.000 0.488 80 P HA 0.141 nan 4.420 nan 0.000 0.261 80 P C -0.306 176.987 177.300 -0.012 0.000 1.183 80 P CA 0.345 63.351 63.100 -0.156 0.000 0.761 80 P CB 0.752 32.362 31.700 -0.150 0.000 0.785 81 S N 3.468 119.171 115.700 0.004 0.000 2.508 81 S HA 0.416 4.886 4.470 0.000 0.000 0.284 81 S C 0.247 174.860 174.600 0.022 0.000 1.192 81 S CA -0.591 57.625 58.200 0.027 0.000 1.070 81 S CB 0.535 63.748 63.200 0.022 0.000 1.004 81 S HN 0.334 nan 8.310 nan 0.000 0.493 82 M N 4.016 123.633 119.600 0.028 0.000 2.319 82 M HA 0.156 4.637 4.480 0.000 0.000 0.343 82 M C 0.347 176.655 176.300 0.014 0.000 1.364 82 M CA -0.309 55.003 55.300 0.021 0.000 1.292 82 M CB -0.181 32.433 32.600 0.022 0.000 1.432 82 M HN 0.468 nan 8.290 nan 0.000 0.448 83 K N 3.873 124.279 120.400 0.009 0.000 2.451 83 K HA 0.442 4.762 4.320 0.000 0.000 0.280 83 K C -0.581 176.022 176.600 0.006 0.000 1.020 83 K CA -0.020 56.271 56.287 0.007 0.000 1.008 83 K CB 0.849 33.351 32.500 0.004 0.000 0.917 83 K HN 0.639 nan 8.250 nan 0.000 0.478 84 R N 1.841 122.345 120.500 0.005 0.000 2.692 84 R HA 0.462 4.802 4.340 0.000 0.000 0.269 84 R C -0.833 175.469 176.300 0.004 0.000 1.030 84 R CA -0.869 55.234 56.100 0.005 0.000 0.882 84 R CB 1.517 31.820 30.300 0.005 0.000 1.250 84 R HN 0.848 nan 8.270 nan 0.000 0.465 85 I N -1.889 118.683 120.570 0.003 0.000 3.002 85 I HA 0.623 4.793 4.170 0.000 0.000 0.310 85 I C -0.846 175.273 176.117 0.003 0.000 1.087 85 I CA -1.136 60.166 61.300 0.003 0.000 1.017 85 I CB 2.488 40.489 38.000 0.002 0.000 1.226 85 I HN 0.492 nan 8.210 nan 0.000 0.443 86 M N 5.379 124.980 119.600 0.002 0.000 2.114 86 M HA 0.506 4.986 4.480 0.000 0.000 0.332 86 M C -2.615 173.686 176.300 0.002 0.000 1.014 86 M CA -1.935 53.367 55.300 0.002 0.000 0.956 86 M CB 1.940 34.542 32.600 0.003 0.000 1.551 86 M HN 0.381 nan 8.290 nan 0.000 0.427 87 P HA 0.108 nan 4.420 nan 0.000 0.266 87 P C -0.835 176.465 177.300 0.001 0.000 1.419 87 P CA 0.291 63.392 63.100 0.001 0.000 1.112 87 P CB 0.121 31.822 31.700 0.001 0.000 1.438 88 R N 3.299 123.800 120.500 0.002 0.000 2.240 88 R HA 0.533 4.874 4.340 0.000 0.000 0.123 88 R C 0.611 176.912 176.300 0.001 0.000 0.659 88 R CA -0.176 55.925 56.100 0.002 0.000 1.732 88 R CB -0.093 30.208 30.300 0.002 0.000 0.775 88 R HN 0.398 nan 8.270 nan 0.000 0.653 89 A N -0.030 122.791 122.820 0.001 0.000 2.242 89 A HA 0.327 4.647 4.320 0.000 0.000 0.304 89 A C -0.683 176.902 177.584 0.001 0.000 1.100 89 A CA -0.258 51.779 52.037 0.001 0.000 0.860 89 A CB 0.344 19.345 19.000 0.001 0.000 1.168 89 A HN 0.698 nan 8.150 nan 0.000 0.503 90 K N -0.837 119.564 120.400 0.001 0.000 3.035 90 K HA -0.176 4.144 4.320 0.000 0.000 0.262 90 K C 0.829 177.429 176.600 0.001 0.000 1.024 90 K CA 1.258 57.546 56.287 0.001 0.000 0.748 90 K CB -2.186 30.314 32.500 0.001 0.000 1.247 90 K HN 2.362 nan 8.250 nan 0.000 0.482 91 G N -0.727 108.073 108.800 0.001 0.000 2.184 91 G HA2 -0.395 3.565 3.960 0.000 0.000 0.264 91 G HA3 -0.395 3.565 3.960 0.000 0.000 0.264 91 G C 0.037 174.938 174.900 0.001 0.000 0.975 91 G CA 0.631 45.732 45.100 0.001 0.000 0.642 91 G HN 0.406 nan 8.290 nan 0.000 0.536 92 R N 0.277 120.778 120.500 0.001 0.000 2.500 92 R HA 0.770 5.110 4.340 0.000 0.000 0.277 92 R C 0.355 176.656 176.300 0.001 0.000 1.026 92 R CA 0.283 56.383 56.100 0.001 0.000 1.058 92 R CB 1.442 31.743 30.300 0.001 0.000 1.078 92 R HN 0.587 nan 8.270 nan 0.000 0.509 93 A N 1.534 124.354 122.820 0.002 0.000 2.423 93 A HA 0.643 4.963 4.320 0.000 0.000 0.304 93 A C -1.389 176.196 177.584 0.002 0.000 1.104 93 A CA -0.708 51.330 52.037 0.002 0.000 0.757 93 A CB 1.546 20.547 19.000 0.002 0.000 1.313 93 A HN 0.690 nan 8.150 nan 0.000 0.423 94 D N -0.260 120.141 120.400 0.002 0.000 2.857 94 D HA 0.410 5.050 4.640 0.000 0.000 0.227 94 D C -0.466 175.836 176.300 0.003 0.000 1.192 94 D CA -0.513 53.488 54.000 0.003 0.000 0.857 94 D CB 1.456 42.258 40.800 0.003 0.000 1.645 94 D HN 0.555 nan 8.370 nan 0.000 0.482 95 R N 2.177 122.679 120.500 0.003 0.000 2.458 95 R HA 0.376 4.716 4.340 0.000 0.000 0.303 95 R C -0.972 175.331 176.300 0.005 0.000 1.013 95 R CA 0.327 56.429 56.100 0.004 0.000 1.026 95 R CB 0.054 30.356 30.300 0.003 0.000 0.948 95 R HN 0.589 nan 8.270 nan 0.000 0.417 96 I N 5.572 126.145 120.570 0.005 0.000 2.644 96 I HA 0.258 4.428 4.170 0.000 0.000 0.291 96 I C -1.450 174.671 176.117 0.008 0.000 1.180 96 I CA -0.886 60.418 61.300 0.006 0.000 1.040 96 I CB 1.609 39.612 38.000 0.005 0.000 1.255 96 I HN 0.561 nan 8.210 nan 0.000 0.422 97 L N 6.718 127.947 121.223 0.009 0.000 2.309 97 L HA 0.510 4.850 4.340 0.000 0.000 0.282 97 L C -0.105 176.774 176.870 0.014 0.000 1.036 97 L CA -0.802 54.045 54.840 0.012 0.000 0.806 97 L CB 1.158 43.225 42.059 0.014 0.000 1.220 97 L HN 0.429 nan 8.230 nan 0.000 0.429 98 K N 4.782 125.192 120.400 0.017 0.000 2.290 98 K HA 0.270 4.590 4.320 0.000 0.000 0.250 98 K C -0.215 176.403 176.600 0.029 0.000 1.092 98 K CA -0.415 55.884 56.287 0.019 0.000 1.006 98 K CB 0.195 32.705 32.500 0.017 0.000 1.549 98 K HN 0.530 nan 8.250 nan 0.000 0.436 99 R N 1.262 121.780 120.500 0.030 0.000 2.698 99 R HA 0.074 4.414 4.340 0.000 0.000 0.266 99 R C 0.559 176.894 176.300 0.059 0.000 1.026 99 R CA 0.438 56.562 56.100 0.039 0.000 1.102 99 R CB 0.299 30.618 30.300 0.033 0.000 0.978 99 R HN 0.683 nan 8.270 nan 0.000 0.436 100 T N -1.856 112.749 114.554 0.085 0.000 2.816 100 T HA 0.577 4.928 4.350 0.000 0.000 0.299 100 T C -0.698 174.095 174.700 0.155 0.000 1.230 100 T CA -0.870 61.310 62.100 0.133 0.000 1.007 100 T CB 1.919 70.907 68.868 0.200 0.000 1.289 100 T HN 0.618 nan 8.240 nan 0.000 0.508 101 S N 0.081 115.905 115.700 0.207 0.000 2.651 101 S HA 0.696 5.166 4.470 0.000 0.000 0.279 101 S C -1.718 173.092 174.600 0.350 0.000 1.148 101 S CA -0.980 57.348 58.200 0.214 0.000 0.837 101 S CB 1.262 64.528 63.200 0.110 0.000 1.138 101 S HN 0.898 nan 8.310 nan 0.000 0.478 102 H N 0.763 119.820 119.070 -0.022 0.000 2.786 102 H HA 0.490 5.046 4.556 0.000 0.000 0.284 102 H C -0.529 174.747 175.328 -0.087 0.000 1.104 102 H CA -0.964 55.040 56.048 -0.074 0.000 1.339 102 H CB 0.252 29.950 29.762 -0.107 0.000 1.427 102 H HN 0.482 nan 8.280 nan 0.000 0.497 103 I N 2.700 123.253 120.570 -0.028 0.000 2.556 103 I HA 0.065 4.236 4.170 0.000 0.000 0.284 103 I C 0.580 176.618 176.117 -0.132 0.000 1.114 103 I CA 0.380 61.644 61.300 -0.059 0.000 1.418 103 I CB 0.360 38.346 38.000 -0.023 0.000 1.394 103 I HN 0.437 nan 8.210 nan 0.000 0.552 104 T N 6.094 120.513 114.554 -0.226 0.000 2.847 104 T HA 0.490 4.840 4.350 0.000 0.000 0.291 104 T C -0.158 174.326 174.700 -0.359 0.000 0.998 104 T CA -0.418 61.469 62.100 -0.355 0.000 0.967 104 T CB 1.664 70.141 68.868 -0.651 0.000 0.954 104 T HN 0.233 nan 8.240 nan 0.000 0.441 105 V N 3.843 123.630 119.914 -0.211 0.000 2.483 105 V HA 0.620 4.740 4.120 0.000 0.000 0.295 105 V C -0.346 175.697 176.094 -0.085 0.000 1.035 105 V CA -0.719 61.514 62.300 -0.112 0.000 0.896 105 V CB 1.983 33.767 31.823 -0.066 0.000 0.986 105 V HN 0.707 nan 8.190 nan 0.000 0.447 106 V N 5.169 125.073 119.914 -0.017 0.000 2.385 106 V HA 0.353 4.473 4.120 0.000 0.000 0.277 106 V C -0.256 175.856 176.094 0.031 0.000 1.012 106 V CA -0.517 61.797 62.300 0.022 0.000 0.832 106 V CB 1.469 33.343 31.823 0.085 0.000 1.028 106 V HN 0.586 nan 8.190 nan 0.000 0.436 107 V N 3.602 123.525 119.914 0.015 0.000 2.567 107 V HA 0.737 4.857 4.120 0.000 0.000 0.289 107 V C 0.444 176.550 176.094 0.020 0.000 1.049 107 V CA 0.310 62.622 62.300 0.019 0.000 0.969 107 V CB 1.725 33.555 31.823 0.011 0.000 0.995 107 V HN 0.947 nan 8.190 nan 0.000 0.471 108 S N 1.333 117.047 115.700 0.024 0.000 3.121 108 S HA 0.438 4.908 4.470 0.000 0.000 0.324 108 S C -1.278 173.334 174.600 0.019 0.000 1.192 108 S CA -0.870 57.343 58.200 0.021 0.000 0.937 108 S CB 1.208 64.423 63.200 0.025 0.000 1.336 108 S HN 0.775 nan 8.310 nan 0.000 0.664 109 D N 1.047 121.458 120.400 0.018 0.000 2.340 109 D HA 0.387 5.028 4.640 0.000 0.000 0.251 109 D C 0.072 176.382 176.300 0.016 0.000 1.080 109 D CA -0.320 53.690 54.000 0.016 0.000 0.971 109 D CB 0.738 41.546 40.800 0.013 0.000 1.137 109 D HN 0.253 nan 8.370 nan 0.000 0.475 110 R N 0.000 120.509 120.500 0.015 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.109 56.100 0.014 0.000 0.921 110 R CB 0.000 30.308 30.300 0.014 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535