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 3oat_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 0.622 120.833 120.200 0.019 0.000 2.038 2 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 2 E C -0.182 176.434 176.600 0.027 0.000 0.967 2 E CA 1.190 57.605 56.400 0.025 0.000 0.816 2 E CB 0.253 29.970 29.700 0.028 0.000 0.784 2 E HN 0.864 nan 8.360 nan 0.000 0.456 3 T N 1.196 115.766 114.554 0.027 0.000 0.555 3 T HA -0.167 4.183 4.350 -0.000 0.000 0.772 3 T C -0.528 174.189 174.700 0.028 0.000 0.992 3 T CA 0.522 62.638 62.100 0.026 0.000 4.068 3 T CB -0.687 68.196 68.868 0.025 0.000 2.298 3 T HN 0.298 nan 8.240 nan 0.000 0.397 4 I N 2.272 122.856 120.570 0.024 0.000 2.994 4 I HA 0.919 5.089 4.170 -0.000 0.000 0.306 4 I C -0.624 175.495 176.117 0.003 0.000 1.195 4 I CA -0.698 60.614 61.300 0.021 0.000 1.001 4 I CB 1.552 39.574 38.000 0.037 0.000 1.244 4 I HN 1.219 nan 8.210 nan 0.000 0.437 5 A N 5.322 128.137 122.820 -0.009 0.000 2.413 5 A HA 0.894 5.214 4.320 -0.000 0.000 0.307 5 A C -0.979 176.581 177.584 -0.039 0.000 1.087 5 A CA -0.635 51.388 52.037 -0.023 0.000 0.750 5 A CB 1.488 20.474 19.000 -0.023 0.000 1.296 5 A HN 0.907 nan 8.150 nan 0.000 0.423 6 K N 1.069 121.443 120.400 -0.043 0.000 2.546 6 K HA 0.484 4.803 4.320 -0.000 0.000 0.264 6 K C -1.748 174.855 176.600 0.004 0.000 0.937 6 K CA -0.831 55.428 56.287 -0.047 0.000 0.833 6 K CB 1.544 33.988 32.500 -0.093 0.000 1.378 6 K HN 0.647 nan 8.250 nan 0.000 0.432 7 H N 2.658 121.677 119.070 -0.086 0.000 2.581 7 H HA 0.372 4.928 4.556 -0.000 0.000 0.308 7 H C -1.026 174.270 175.328 -0.053 0.000 1.040 7 H CA -0.685 55.330 56.048 -0.056 0.000 1.231 7 H CB 0.684 30.426 29.762 -0.033 0.000 1.396 7 H HN 0.538 nan 8.280 nan 0.000 0.467 8 R N 3.316 123.953 120.500 0.227 0.000 2.428 8 R HA 0.211 4.551 4.340 -0.000 0.000 0.294 8 R C -0.024 176.315 176.300 0.065 0.000 1.000 8 R CA -0.752 55.310 56.100 -0.064 0.000 0.960 8 R CB 0.811 30.838 30.300 -0.455 0.000 1.076 8 R HN 0.819 nan 8.270 nan 0.000 0.475 9 H N -1.249 118.033 119.070 0.354 0.000 2.770 9 H HA -0.178 4.378 4.556 -0.000 0.000 0.309 9 H C -0.224 175.091 175.328 -0.022 0.000 1.206 9 H CA 0.432 56.571 56.048 0.152 0.000 1.147 9 H CB -1.703 28.139 29.762 0.134 0.000 1.422 9 H HN 0.796 nan 8.280 nan 0.000 0.420 10 A N 0.842 123.547 122.820 -0.192 0.000 2.483 10 A HA 0.245 4.565 4.320 -0.000 0.000 0.238 10 A C 1.251 178.735 177.584 -0.168 0.000 1.070 10 A CA 0.047 51.794 52.037 -0.484 0.000 0.770 10 A CB 0.219 18.800 19.000 -0.697 0.000 1.008 10 A HN 0.460 nan 8.150 nan 0.000 0.497 11 R N 1.246 121.682 120.500 -0.107 0.000 3.351 11 R HA 0.246 4.586 4.340 -0.000 0.000 0.296 11 R C 0.286 176.557 176.300 -0.049 0.000 1.427 11 R CA 0.161 56.235 56.100 -0.043 0.000 1.257 11 R CB 0.089 30.387 30.300 -0.004 0.000 1.378 11 R HN 0.680 nan 8.270 nan 0.000 0.610 12 S N -1.830 113.826 115.700 -0.073 0.000 2.795 12 S HA 0.295 4.765 4.470 -0.000 0.000 0.308 12 S C 1.154 175.717 174.600 -0.061 0.000 1.098 12 S CA -0.354 57.812 58.200 -0.057 0.000 0.934 12 S CB 1.219 64.386 63.200 -0.054 0.000 1.300 12 S HN 0.274 nan 8.310 nan 0.000 0.566 13 S N 0.172 115.842 115.700 -0.051 0.000 2.468 13 S HA 0.535 5.005 4.470 -0.000 0.000 0.226 13 S C 1.186 175.751 174.600 -0.057 0.000 1.051 13 S CA 1.011 59.182 58.200 -0.049 0.000 0.943 13 S CB 0.026 63.206 63.200 -0.033 0.000 0.810 13 S HN 1.828 nan 8.310 nan 0.000 0.509 14 A N 0.934 123.723 122.820 -0.051 0.000 1.640 14 A HA -0.254 4.066 4.320 -0.000 0.000 0.201 14 A C 1.661 179.229 177.584 -0.026 0.000 0.877 14 A CA 0.938 52.948 52.037 -0.045 0.000 1.217 14 A CB -2.043 16.928 19.000 -0.048 0.000 1.407 14 A HN 0.441 nan 8.150 nan 0.000 0.704 15 Q N 0.278 120.065 119.800 -0.021 0.000 2.242 15 Q HA -0.271 4.069 4.340 -0.000 0.000 0.211 15 Q C 1.808 177.802 176.000 -0.010 0.000 0.992 15 Q CA 2.409 58.205 55.803 -0.012 0.000 0.889 15 Q CB -0.183 28.548 28.738 -0.011 0.000 0.913 15 Q HN 0.807 nan 8.270 nan 0.000 0.422 16 K N -1.167 119.223 120.400 -0.016 0.000 2.211 16 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 16 K C 1.938 178.529 176.600 -0.014 0.000 1.052 16 K CA 0.755 57.033 56.287 -0.014 0.000 0.973 16 K CB 0.412 32.902 32.500 -0.017 0.000 0.766 16 K HN 0.016 nan 8.250 nan 0.000 0.466 17 V N 2.111 122.013 119.914 -0.021 0.000 2.302 17 V HA -0.124 3.996 4.120 -0.000 0.000 0.243 17 V C 0.584 176.671 176.094 -0.011 0.000 1.036 17 V CA 0.906 63.192 62.300 -0.023 0.000 1.020 17 V CB -0.351 31.447 31.823 -0.042 0.000 0.657 17 V HN 0.323 nan 8.190 nan 0.000 0.453 18 R N 0.755 121.251 120.500 -0.007 0.000 2.446 18 R HA 0.310 4.650 4.340 -0.000 0.000 0.325 18 R C -0.030 176.275 176.300 0.008 0.000 0.997 18 R CA 0.163 56.268 56.100 0.009 0.000 1.010 18 R CB 0.403 30.714 30.300 0.019 0.000 0.946 18 R HN 0.265 nan 8.270 nan 0.000 0.422 19 L N 2.292 123.522 121.223 0.011 0.000 1.268 19 L HA -0.190 4.150 4.340 -0.000 0.000 0.041 19 L C 1.198 178.076 176.870 0.012 0.000 1.580 19 L CA 0.826 55.672 54.840 0.010 0.000 1.085 19 L CB -0.809 41.253 42.059 0.005 0.000 2.141 19 L HN 0.353 nan 8.230 nan 0.000 0.426 20 V N 1.287 121.206 119.914 0.009 0.000 2.307 20 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 20 V C 2.624 178.727 176.094 0.015 0.000 1.045 20 V CA 2.205 64.512 62.300 0.012 0.000 1.024 20 V CB -1.109 30.718 31.823 0.007 0.000 0.651 20 V HN 0.587 nan 8.190 nan 0.000 0.449 21 A N 0.283 123.110 122.820 0.012 0.000 1.917 21 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 21 A C 1.889 179.490 177.584 0.028 0.000 1.182 21 A CA 2.232 54.280 52.037 0.018 0.000 0.633 21 A CB -0.713 18.297 19.000 0.018 0.000 0.819 21 A HN 0.564 nan 8.150 nan 0.000 0.448 22 D N -0.299 120.117 120.400 0.027 0.000 2.350 22 D HA -0.032 4.608 4.640 -0.000 0.000 0.216 22 D C 1.595 177.910 176.300 0.025 0.000 0.968 22 D CA 0.668 54.685 54.000 0.028 0.000 0.894 22 D CB -0.218 40.596 40.800 0.024 0.000 0.909 22 D HN 0.507 nan 8.370 nan 0.000 0.520 23 L N -0.160 121.077 121.223 0.024 0.000 2.341 23 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 23 L C 1.841 178.727 176.870 0.026 0.000 1.115 23 L CA 0.351 55.206 54.840 0.025 0.000 0.820 23 L CB 0.127 42.201 42.059 0.026 0.000 0.944 23 L HN -0.014 nan 8.230 nan 0.000 0.452 24 I N -0.887 119.700 120.570 0.028 0.000 3.081 24 I HA 0.032 4.202 4.170 -0.000 0.000 0.274 24 I C 1.389 177.525 176.117 0.031 0.000 1.178 24 I CA 0.273 61.590 61.300 0.029 0.000 1.460 24 I CB -0.463 37.554 38.000 0.028 0.000 1.137 24 I HN 0.134 nan 8.210 nan 0.000 0.443 25 R N 1.206 121.728 120.500 0.036 0.000 2.494 25 R HA 0.060 4.399 4.340 -0.000 0.000 0.291 25 R C 1.240 177.560 176.300 0.033 0.000 0.953 25 R CA 1.178 57.303 56.100 0.040 0.000 1.098 25 R CB -0.079 30.248 30.300 0.045 0.000 0.911 25 R HN 0.517 nan 8.270 nan 0.000 0.407 26 G N 2.966 111.786 108.800 0.034 0.000 2.175 26 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 26 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 26 G C -0.083 174.831 174.900 0.023 0.000 0.979 26 G CA 0.383 45.499 45.100 0.027 0.000 0.663 26 G HN 0.500 nan 8.290 nan 0.000 0.533 27 K N 0.501 120.916 120.400 0.024 0.000 2.098 27 K HA 0.325 4.645 4.320 -0.000 0.000 0.257 27 K C 0.754 177.367 176.600 0.021 0.000 0.999 27 K CA -0.524 55.776 56.287 0.021 0.000 0.924 27 K CB 0.689 33.203 32.500 0.023 0.000 1.028 27 K HN 0.242 nan 8.250 nan 0.000 0.466 28 K N 1.626 122.037 120.400 0.018 0.000 2.402 28 K HA -0.002 4.318 4.320 -0.000 0.000 0.285 28 K C 1.290 177.902 176.600 0.020 0.000 1.054 28 K CA -0.136 56.162 56.287 0.018 0.000 1.001 28 K CB 0.538 33.047 32.500 0.015 0.000 0.946 28 K HN 0.249 nan 8.250 nan 0.000 0.473 29 V N 3.009 122.935 119.914 0.020 0.000 2.418 29 V HA -0.375 3.745 4.120 -0.000 0.000 0.258 29 V C 2.502 178.610 176.094 0.023 0.000 1.088 29 V CA 2.515 64.828 62.300 0.022 0.000 1.091 29 V CB -0.435 31.400 31.823 0.020 0.000 0.669 29 V HN 1.012 nan 8.190 nan 0.000 0.461 30 S N -0.852 114.861 115.700 0.022 0.000 2.380 30 S HA -0.384 4.086 4.470 -0.000 0.000 0.217 30 S C 2.037 176.655 174.600 0.029 0.000 1.036 30 S CA 2.367 60.581 58.200 0.024 0.000 1.050 30 S CB -0.643 62.568 63.200 0.019 0.000 1.016 30 S HN 0.703 nan 8.310 nan 0.000 0.419 31 Q N 0.837 120.652 119.800 0.025 0.000 2.112 31 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 31 Q C 2.324 178.345 176.000 0.036 0.000 0.987 31 Q CA 1.716 57.535 55.803 0.027 0.000 0.858 31 Q CB -0.810 27.939 28.738 0.018 0.000 0.905 31 Q HN 0.739 nan 8.270 nan 0.000 0.420 32 A N 0.969 123.808 122.820 0.032 0.000 1.882 32 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 32 A C 1.933 179.542 177.584 0.042 0.000 1.253 32 A CA 1.910 53.968 52.037 0.034 0.000 0.664 32 A CB -1.224 17.793 19.000 0.029 0.000 0.838 32 A HN 0.479 nan 8.150 nan 0.000 0.460 33 L N -0.121 121.127 121.223 0.041 0.000 2.051 33 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 33 L C 2.089 179.005 176.870 0.078 0.000 1.076 33 L CA 2.441 57.308 54.840 0.046 0.000 0.758 33 L CB -1.757 40.326 42.059 0.040 0.000 0.890 33 L HN 0.443 nan 8.230 nan 0.000 0.433 34 D N -0.599 119.858 120.400 0.095 0.000 2.077 34 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 34 D C 2.376 178.800 176.300 0.207 0.000 0.989 34 D CA 0.962 55.059 54.000 0.162 0.000 0.831 34 D CB -0.196 40.659 40.800 0.092 0.000 0.979 34 D HN 0.170 nan 8.370 nan 0.000 0.449 35 I N 0.433 121.075 120.570 0.120 0.000 2.103 35 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 35 I C 2.371 178.557 176.117 0.116 0.000 1.036 35 I CA 1.072 62.436 61.300 0.107 0.000 1.300 35 I CB -0.640 37.396 38.000 0.061 0.000 1.010 35 I HN 0.094 nan 8.210 nan 0.000 0.406 36 L N 0.711 121.981 121.223 0.078 0.000 2.051 36 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 36 L C 2.661 179.543 176.870 0.020 0.000 1.076 36 L CA 2.264 57.130 54.840 0.044 0.000 0.758 36 L CB -1.470 40.606 42.059 0.027 0.000 0.890 36 L HN 0.295 nan 8.230 nan 0.000 0.433 37 T N -2.231 112.340 114.554 0.029 0.000 2.915 37 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 37 T C 0.946 175.408 174.700 -0.397 0.000 1.071 37 T CA 1.084 63.079 62.100 -0.174 0.000 1.132 37 T CB -0.249 68.491 68.868 -0.213 0.000 0.878 37 T HN 0.258 nan 8.240 nan 0.000 0.479 38 Y N 0.774 121.077 120.300 0.004 0.000 2.636 38 Y HA 0.347 4.897 4.550 -0.000 0.000 0.260 38 Y C 0.677 176.579 175.900 0.004 0.000 1.177 38 Y CA -0.544 57.559 58.100 0.004 0.000 1.209 38 Y CB 0.237 38.699 38.460 0.003 0.000 1.166 38 Y HN -0.060 nan 8.280 nan 0.000 0.531 39 T N 1.059 115.658 114.554 0.074 0.000 2.758 39 T HA 0.200 4.550 4.350 -0.000 0.000 0.285 39 T C -0.048 174.660 174.700 0.012 0.000 0.981 39 T CA -0.686 61.443 62.100 0.048 0.000 0.965 39 T CB 0.057 68.950 68.868 0.041 0.000 0.927 39 T HN 0.264 nan 8.240 nan 0.000 0.448 40 N N 4.335 123.043 118.700 0.014 0.000 3.034 40 N HA 0.224 4.964 4.740 -0.000 0.000 0.265 40 N C -0.648 174.862 175.510 0.000 0.000 1.166 40 N CA -0.458 52.592 53.050 0.001 0.000 1.081 40 N CB 0.390 38.880 38.487 0.006 0.000 1.378 40 N HN 0.164 nan 8.380 nan 0.000 0.520 41 K N 1.369 121.767 120.400 -0.004 0.000 2.588 41 K HA 0.100 4.420 4.320 -0.000 0.000 0.250 41 K C 0.378 176.974 176.600 -0.006 0.000 0.972 41 K CA -0.729 55.556 56.287 -0.003 0.000 0.821 41 K CB 2.123 34.623 32.500 0.000 0.000 1.249 41 K HN 0.018 nan 8.250 nan 0.000 0.442 42 K N 2.686 123.082 120.400 -0.007 0.000 2.148 42 K HA -0.250 4.070 4.320 -0.000 0.000 0.213 42 K C 1.482 178.079 176.600 -0.005 0.000 1.050 42 K CA 2.546 58.830 56.287 -0.006 0.000 0.932 42 K CB -0.451 32.045 32.500 -0.006 0.000 0.717 42 K HN 0.697 nan 8.250 nan 0.000 0.462 43 A N 0.195 123.010 122.820 -0.008 0.000 1.933 43 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 43 A C 2.412 179.994 177.584 -0.002 0.000 1.175 43 A CA 2.236 54.268 52.037 -0.009 0.000 0.628 43 A CB -1.026 17.966 19.000 -0.013 0.000 0.814 43 A HN 0.513 nan 8.150 nan 0.000 0.444 44 A N -0.122 122.697 122.820 -0.002 0.000 1.892 44 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 44 A C 2.437 180.019 177.584 -0.004 0.000 1.188 44 A CA 2.383 54.419 52.037 -0.001 0.000 0.631 44 A CB -1.298 17.700 19.000 -0.004 0.000 0.822 44 A HN 1.250 nan 8.150 nan 0.000 0.447 45 V N -0.391 119.519 119.914 -0.006 0.000 2.307 45 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 45 V C 2.246 178.349 176.094 0.014 0.000 1.045 45 V CA 2.164 64.462 62.300 -0.005 0.000 1.024 45 V CB -0.765 31.053 31.823 -0.007 0.000 0.651 45 V HN 0.506 nan 8.190 nan 0.000 0.449 46 L N 0.069 121.308 121.223 0.027 0.000 2.021 46 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 46 L C 2.817 179.727 176.870 0.067 0.000 1.074 46 L CA 2.236 57.114 54.840 0.063 0.000 0.760 46 L CB -0.758 41.323 42.059 0.036 0.000 0.889 46 L HN 0.460 nan 8.230 nan 0.000 0.433 47 V N -0.909 119.024 119.914 0.030 0.000 2.649 47 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 47 V C 2.578 178.682 176.094 0.016 0.000 1.054 47 V CA 1.272 63.585 62.300 0.022 0.000 1.073 47 V CB -0.169 31.657 31.823 0.006 0.000 0.699 47 V HN 0.353 nan 8.190 nan 0.000 0.463 48 K N 0.448 120.854 120.400 0.011 0.000 2.032 48 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 48 K C 2.232 178.834 176.600 0.003 0.000 1.048 48 K CA 1.825 58.115 56.287 0.005 0.000 0.927 48 K CB -0.344 32.154 32.500 -0.003 0.000 0.712 48 K HN 0.424 nan 8.250 nan 0.000 0.441 49 K N 0.386 120.789 120.400 0.004 0.000 2.113 49 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 49 K C 2.092 178.686 176.600 -0.011 0.000 1.047 49 K CA 1.381 57.664 56.287 -0.006 0.000 0.928 49 K CB -0.054 32.444 32.500 -0.003 0.000 0.716 49 K HN 0.005 nan 8.250 nan 0.000 0.446 50 V N 1.269 121.186 119.914 0.005 0.000 2.302 50 V HA -0.219 3.901 4.120 -0.000 0.000 0.243 50 V C 2.184 178.275 176.094 -0.006 0.000 1.036 50 V CA 1.180 63.479 62.300 -0.002 0.000 1.020 50 V CB -0.378 31.455 31.823 0.017 0.000 0.657 50 V HN 0.264 nan 8.190 nan 0.000 0.453 51 L N 0.527 121.750 121.223 0.000 0.000 2.103 51 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 51 L C 2.294 179.165 176.870 0.002 0.000 1.080 51 L CA 2.097 56.939 54.840 0.003 0.000 0.764 51 L CB -0.779 41.285 42.059 0.009 0.000 0.890 51 L HN 0.441 nan 8.230 nan 0.000 0.435 52 E N -1.267 118.931 120.200 -0.002 0.000 2.016 52 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 52 E C 2.213 178.806 176.600 -0.011 0.000 0.985 52 E CA 1.263 57.660 56.400 -0.005 0.000 0.802 52 E CB -0.357 29.338 29.700 -0.009 0.000 0.762 52 E HN 0.597 nan 8.360 nan 0.000 0.448 53 S N 0.900 116.587 115.700 -0.021 0.000 2.380 53 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 53 S C 2.110 176.699 174.600 -0.018 0.000 1.043 53 S CA 1.514 59.696 58.200 -0.029 0.000 1.038 53 S CB -0.243 62.931 63.200 -0.044 0.000 0.872 53 S HN 0.325 nan 8.310 nan 0.000 0.456 54 A N 1.763 124.576 122.820 -0.011 0.000 1.841 54 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 54 A C 2.195 179.783 177.584 0.007 0.000 1.199 54 A CA 1.778 53.814 52.037 -0.002 0.000 0.621 54 A CB -1.162 17.839 19.000 0.001 0.000 0.835 54 A HN 0.632 nan 8.150 nan 0.000 0.445 55 I N -0.166 120.409 120.570 0.009 0.000 2.145 55 I HA -0.399 3.771 4.170 -0.000 0.000 0.244 55 I C 2.989 179.118 176.117 0.020 0.000 1.075 55 I CA 1.327 62.636 61.300 0.015 0.000 1.332 55 I CB -0.548 37.460 38.000 0.014 0.000 1.033 55 I HN 0.434 nan 8.210 nan 0.000 0.410 56 A N 1.091 123.919 122.820 0.013 0.000 1.852 56 A HA -0.335 3.985 4.320 -0.000 0.000 0.217 56 A C 2.034 179.643 177.584 0.040 0.000 1.215 56 A CA 2.648 54.697 52.037 0.020 0.000 0.641 56 A CB -1.409 17.586 19.000 -0.010 0.000 0.838 56 A HN 0.548 nan 8.150 nan 0.000 0.450 57 N N -0.116 118.597 118.700 0.021 0.000 2.096 57 N HA -0.250 4.490 4.740 -0.000 0.000 0.195 57 N C 1.932 177.475 175.510 0.056 0.000 1.017 57 N CA 1.266 54.338 53.050 0.037 0.000 0.870 57 N CB -0.289 38.208 38.487 0.015 0.000 1.024 57 N HN 0.579 nan 8.380 nan 0.000 0.434 58 A N 1.209 124.053 122.820 0.040 0.000 1.858 58 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 58 A C 2.116 179.725 177.584 0.042 0.000 1.190 58 A CA 1.609 53.668 52.037 0.036 0.000 0.617 58 A CB -0.638 18.379 19.000 0.027 0.000 0.827 58 A HN 0.442 nan 8.150 nan 0.000 0.443 59 E N -1.335 118.895 120.200 0.051 0.000 2.015 59 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 59 E C 2.099 178.738 176.600 0.064 0.000 0.991 59 E CA 1.178 57.608 56.400 0.049 0.000 0.802 59 E CB -0.466 29.264 29.700 0.050 0.000 0.759 59 E HN 0.768 nan 8.360 nan 0.000 0.447 60 H N 0.315 119.385 119.070 -0.001 0.000 2.326 60 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 60 H C 1.472 176.799 175.328 -0.002 0.000 1.081 60 H CA 1.958 58.004 56.048 -0.002 0.000 1.334 60 H CB 0.082 29.842 29.762 -0.004 0.000 1.385 60 H HN 0.228 nan 8.280 nan 0.000 0.504 61 N N -0.453 118.342 118.700 0.158 0.000 2.415 61 N HA -0.029 4.711 4.740 -0.000 0.000 0.176 61 N C 0.021 175.547 175.510 0.027 0.000 1.042 61 N CA 0.329 53.443 53.050 0.107 0.000 0.902 61 N CB 0.706 39.270 38.487 0.127 0.000 0.986 61 N HN 0.336 nan 8.380 nan 0.000 0.447 62 D N -2.117 118.294 120.400 0.019 0.000 3.374 62 D HA 0.176 4.816 4.640 -0.000 0.000 0.259 62 D C 1.325 177.624 176.300 -0.002 0.000 1.376 62 D CA -0.310 53.694 54.000 0.007 0.000 1.030 62 D CB -0.551 40.259 40.800 0.017 0.000 1.281 62 D HN 0.022 nan 8.370 nan 0.000 0.637 63 G N 0.617 109.419 108.800 0.003 0.000 2.777 63 G HA2 0.079 4.039 3.960 -0.000 0.000 0.217 63 G HA3 0.079 4.039 3.960 -0.000 0.000 0.217 63 G C 0.658 175.559 174.900 0.001 0.000 1.295 63 G CA 3.239 48.340 45.100 0.001 0.000 0.800 63 G HN 1.103 nan 8.290 nan 0.000 0.637 64 A N -1.498 121.328 122.820 0.009 0.000 5.816 64 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 64 A C 0.452 178.042 177.584 0.010 0.000 2.436 64 A CA 1.177 53.221 52.037 0.012 0.000 0.699 64 A CB -1.520 17.485 19.000 0.008 0.000 0.823 64 A HN 2.097 nan 8.150 nan 0.000 0.327 65 D N -1.944 118.461 120.400 0.009 0.000 3.357 65 D HA -0.117 4.523 4.640 -0.000 0.000 0.238 65 D C 0.565 176.872 176.300 0.011 0.000 1.126 65 D CA 1.109 55.114 54.000 0.009 0.000 0.984 65 D CB -0.909 39.895 40.800 0.006 0.000 0.925 65 D HN 2.069 nan 8.370 nan 0.000 0.414 66 I N -0.893 119.685 120.570 0.013 0.000 3.334 66 I HA -0.050 4.120 4.170 -0.000 0.000 0.282 66 I C 1.073 177.198 176.117 0.014 0.000 1.313 66 I CA 0.857 62.166 61.300 0.015 0.000 1.396 66 I CB -0.281 37.729 38.000 0.017 0.000 1.054 66 I HN 0.183 nan 8.210 nan 0.000 0.495 67 D N 2.154 122.561 120.400 0.012 0.000 2.103 67 D HA -0.089 4.550 4.640 -0.000 0.000 0.199 67 D C 0.233 176.540 176.300 0.011 0.000 0.978 67 D CA 1.277 55.284 54.000 0.011 0.000 0.829 67 D CB 0.035 40.840 40.800 0.009 0.000 0.981 67 D HN 0.630 nan 8.370 nan 0.000 0.464 68 D N 1.320 121.726 120.400 0.010 0.000 2.456 68 D HA 0.347 4.987 4.640 -0.000 0.000 0.219 68 D C -0.297 176.010 176.300 0.012 0.000 1.126 68 D CA -0.339 53.667 54.000 0.010 0.000 0.890 68 D CB 1.659 42.464 40.800 0.008 0.000 1.025 68 D HN -0.059 nan 8.370 nan 0.000 0.511 69 L N 1.753 122.985 121.223 0.014 0.000 2.666 69 L HA 0.309 4.649 4.340 -0.000 0.000 0.259 69 L C -1.704 175.177 176.870 0.018 0.000 0.919 69 L CA -0.444 54.406 54.840 0.016 0.000 0.927 69 L CB 2.107 44.176 42.059 0.017 0.000 1.423 69 L HN 0.156 nan 8.230 nan 0.000 0.426 70 K N 2.378 122.790 120.400 0.020 0.000 2.375 70 K HA 0.675 4.995 4.320 -0.000 0.000 0.249 70 K C -0.868 175.748 176.600 0.026 0.000 0.942 70 K CA -0.689 55.611 56.287 0.022 0.000 0.806 70 K CB 2.329 34.841 32.500 0.020 0.000 1.227 70 K HN 0.280 nan 8.250 nan 0.000 0.430 71 V N 2.941 122.872 119.914 0.029 0.000 2.377 71 V HA 0.015 4.135 4.120 -0.000 0.000 0.254 71 V C 0.863 176.981 176.094 0.041 0.000 1.060 71 V CA 0.839 63.160 62.300 0.035 0.000 1.068 71 V CB -0.610 31.234 31.823 0.035 0.000 1.113 71 V HN 0.954 nan 8.190 nan 0.000 0.484 72 T N 2.800 117.380 114.554 0.043 0.000 3.023 72 T HA 0.169 4.519 4.350 -0.000 0.000 0.266 72 T C 0.649 175.385 174.700 0.060 0.000 1.093 72 T CA 0.408 62.534 62.100 0.043 0.000 1.129 72 T CB 0.071 68.961 68.868 0.035 0.000 0.899 72 T HN 0.495 nan 8.240 nan 0.000 0.491 73 K N 0.416 120.869 120.400 0.087 0.000 2.553 73 K HA 0.699 5.019 4.320 -0.000 0.000 0.250 73 K C -1.751 174.961 176.600 0.188 0.000 0.953 73 K CA -1.012 55.365 56.287 0.149 0.000 0.800 73 K CB 2.089 34.694 32.500 0.173 0.000 1.243 73 K HN 0.416 nan 8.250 nan 0.000 0.435 74 I N 3.637 124.349 120.570 0.238 0.000 2.680 74 I HA 0.746 4.916 4.170 -0.000 0.000 0.291 74 I C -2.017 174.271 176.117 0.284 0.000 1.244 74 I CA -0.672 60.724 61.300 0.160 0.000 1.042 74 I CB 1.125 39.167 38.000 0.070 0.000 1.277 74 I HN 0.511 nan 8.210 nan 0.000 0.423 75 F N 6.552 126.510 119.950 0.013 0.000 2.651 75 F HA 0.592 5.119 4.527 -0.000 0.000 0.327 75 F C -2.081 173.728 175.800 0.014 0.000 1.133 75 F CA -1.139 56.868 58.000 0.011 0.000 1.076 75 F CB 0.327 39.333 39.000 0.010 0.000 1.315 75 F HN 0.325 nan 8.300 nan 0.000 0.499 76 V N 3.159 123.068 119.914 -0.009 0.000 2.417 76 V HA 0.700 4.820 4.120 -0.000 0.000 0.291 76 V C -1.296 174.811 176.094 0.021 0.000 1.024 76 V CA 0.039 62.293 62.300 -0.076 0.000 0.861 76 V CB 1.521 33.305 31.823 -0.065 0.000 0.985 76 V HN 0.842 nan 8.190 nan 0.000 0.436 77 D N 4.311 124.722 120.400 0.018 0.000 2.252 77 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 77 D C -0.350 175.907 176.300 -0.071 0.000 1.009 77 D CA -0.253 53.775 54.000 0.046 0.000 0.870 77 D CB 1.856 42.736 40.800 0.134 0.000 1.251 77 D HN 0.849 nan 8.370 nan 0.000 0.460 78 E N 0.403 120.554 120.200 -0.082 0.000 2.351 78 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 78 E C 0.451 176.870 176.600 -0.302 0.000 1.031 78 E CA -0.598 55.708 56.400 -0.157 0.000 0.911 78 E CB 0.649 30.299 29.700 -0.085 0.000 0.986 78 E HN 0.358 nan 8.360 nan 0.000 0.446 79 G N 3.581 112.069 108.800 -0.520 0.000 2.510 79 G HA2 0.379 4.339 3.960 -0.000 0.000 0.280 79 G HA3 0.379 4.339 3.960 -0.000 0.000 0.280 79 G C -2.187 172.598 174.900 -0.192 0.000 1.386 79 G CA -1.183 43.528 45.100 -0.648 0.000 1.047 79 G HN 0.539 nan 8.290 nan 0.000 0.527 80 P HA 0.346 nan 4.420 nan 0.000 0.276 80 P C -0.837 176.466 177.300 0.004 0.000 1.261 80 P CA -0.330 62.780 63.100 0.018 0.000 0.800 80 P CB 1.515 33.265 31.700 0.085 0.000 1.066 81 S N 0.314 116.014 115.700 0.000 0.000 2.532 81 S HA 0.467 4.937 4.470 -0.000 0.000 0.299 81 S C 0.044 174.640 174.600 -0.005 0.000 1.105 81 S CA -0.590 57.606 58.200 -0.008 0.000 1.018 81 S CB 0.634 63.825 63.200 -0.014 0.000 1.021 81 S HN 0.319 nan 8.310 nan 0.000 0.483 82 M N 3.552 123.147 119.600 -0.008 0.000 2.162 82 M HA 0.289 4.769 4.480 -0.000 0.000 0.356 82 M C -0.103 176.192 176.300 -0.008 0.000 1.303 82 M CA 0.196 55.490 55.300 -0.009 0.000 1.116 82 M CB 0.357 32.950 32.600 -0.011 0.000 1.632 82 M HN 0.257 nan 8.290 nan 0.000 0.469 83 K N 4.507 124.903 120.400 -0.007 0.000 2.307 83 K HA 0.551 4.871 4.320 -0.000 0.000 0.263 83 K C -0.463 176.134 176.600 -0.006 0.000 0.973 83 K CA -0.855 55.428 56.287 -0.006 0.000 0.846 83 K CB 1.659 34.156 32.500 -0.005 0.000 1.100 83 K HN 0.583 nan 8.250 nan 0.000 0.438 84 R N 1.814 122.310 120.500 -0.006 0.000 3.307 84 R HA 0.630 4.970 4.340 -0.000 0.000 0.227 84 R C 0.029 176.326 176.300 -0.004 0.000 1.645 84 R CA -0.928 55.169 56.100 -0.005 0.000 1.015 84 R CB 0.324 30.621 30.300 -0.005 0.000 1.832 84 R HN 0.499 nan 8.270 nan 0.000 0.533 85 I N 0.989 121.556 120.570 -0.004 0.000 2.610 85 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 85 I C -1.086 175.029 176.117 -0.003 0.000 1.163 85 I CA -0.854 60.444 61.300 -0.003 0.000 1.044 85 I CB 2.292 40.291 38.000 -0.003 0.000 1.251 85 I HN 0.304 nan 8.210 nan 0.000 0.424 86 M N 9.488 129.086 119.600 -0.003 0.000 2.113 86 M HA 0.506 4.986 4.480 -0.000 0.000 0.352 86 M C -2.585 173.714 176.300 -0.003 0.000 1.170 86 M CA -1.711 53.587 55.300 -0.003 0.000 1.053 86 M CB 1.083 33.681 32.600 -0.003 0.000 1.601 86 M HN 0.097 nan 8.290 nan 0.000 0.459 87 P HA 0.389 nan 4.420 nan 0.000 0.281 87 P C -1.276 176.023 177.300 -0.002 0.000 1.252 87 P CA -0.278 62.821 63.100 -0.002 0.000 0.778 87 P CB 0.976 32.675 31.700 -0.002 0.000 0.895 88 R N 2.028 122.527 120.500 -0.002 0.000 3.029 88 R HA 0.778 5.118 4.340 -0.000 0.000 0.239 88 R C -0.315 175.985 176.300 -0.001 0.000 1.351 88 R CA -0.987 55.112 56.100 -0.002 0.000 1.052 88 R CB 0.835 31.134 30.300 -0.002 0.000 1.354 88 R HN 0.503 nan 8.270 nan 0.000 0.499 89 A N 1.071 123.890 122.820 -0.001 0.000 2.466 89 A HA 0.209 4.529 4.320 -0.000 0.000 0.238 89 A C -0.101 177.482 177.584 -0.001 0.000 1.074 89 A CA 0.606 52.642 52.037 -0.001 0.000 0.774 89 A CB -0.104 18.895 19.000 -0.001 0.000 1.015 89 A HN 0.782 nan 8.150 nan 0.000 0.498 90 K N -0.871 119.529 120.400 -0.001 0.000 3.426 90 K HA -0.257 4.063 4.320 -0.000 0.000 0.315 90 K C 0.990 177.589 176.600 -0.001 0.000 1.293 90 K CA 1.792 58.078 56.287 -0.001 0.000 0.955 90 K CB -1.489 31.010 32.500 -0.001 0.000 1.238 90 K HN 2.357 nan 8.250 nan 0.000 0.441 91 G N -0.270 108.530 108.800 -0.001 0.000 2.253 91 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.209 91 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.209 91 G C -0.184 174.716 174.900 -0.001 0.000 0.997 91 G CA 0.027 45.126 45.100 -0.001 0.000 0.640 91 G HN 0.237 nan 8.290 nan 0.000 0.496 92 R N 1.184 121.683 120.500 -0.001 0.000 2.522 92 R HA 0.543 4.883 4.340 -0.000 0.000 0.284 92 R C 0.530 176.829 176.300 -0.002 0.000 1.032 92 R CA 0.716 56.815 56.100 -0.001 0.000 1.049 92 R CB 0.767 31.067 30.300 -0.001 0.000 0.956 92 R HN 0.603 nan 8.270 nan 0.000 0.422 93 A N 2.770 125.589 122.820 -0.002 0.000 2.325 93 A HA 0.481 4.801 4.320 -0.000 0.000 0.333 93 A C -0.870 176.713 177.584 -0.002 0.000 1.155 93 A CA -0.792 51.244 52.037 -0.002 0.000 0.814 93 A CB 1.131 20.130 19.000 -0.002 0.000 1.206 93 A HN 0.631 nan 8.150 nan 0.000 0.482 94 D N -0.923 119.475 120.400 -0.002 0.000 2.525 94 D HA 0.562 5.202 4.640 -0.000 0.000 0.249 94 D C 1.052 177.350 176.300 -0.003 0.000 1.072 94 D CA -0.518 53.481 54.000 -0.003 0.000 1.067 94 D CB 1.333 42.132 40.800 -0.003 0.000 1.282 94 D HN 0.477 nan 8.370 nan 0.000 0.587 95 R N 0.703 121.201 120.500 -0.003 0.000 2.055 95 R HA 0.234 4.574 4.340 -0.000 0.000 0.221 95 R C 0.146 176.443 176.300 -0.004 0.000 1.154 95 R CA 0.714 56.812 56.100 -0.004 0.000 0.975 95 R CB -0.539 29.759 30.300 -0.004 0.000 0.869 95 R HN 0.685 nan 8.270 nan 0.000 0.437 96 I N 0.169 120.736 120.570 -0.005 0.000 7.703 96 I HA -0.199 3.971 4.170 -0.000 0.000 0.126 96 I C -1.650 174.463 176.117 -0.007 0.000 1.619 96 I CA 0.190 61.487 61.300 -0.006 0.000 2.323 96 I CB -0.089 37.908 38.000 -0.006 0.000 3.283 96 I HN 0.029 nan 8.210 nan 0.000 0.248 97 L N 7.155 128.373 121.223 -0.008 0.000 2.316 97 L HA 0.480 4.820 4.340 -0.000 0.000 0.280 97 L C 0.280 177.143 176.870 -0.011 0.000 1.006 97 L CA -0.334 54.500 54.840 -0.010 0.000 0.836 97 L CB 1.243 43.296 42.059 -0.011 0.000 1.221 97 L HN 0.654 nan 8.230 nan 0.000 0.418 98 K N 4.597 124.990 120.400 -0.011 0.000 2.292 98 K HA 0.338 4.658 4.320 -0.000 0.000 0.290 98 K C 0.009 176.599 176.600 -0.016 0.000 1.083 98 K CA -0.357 55.923 56.287 -0.012 0.000 0.918 98 K CB 0.984 33.478 32.500 -0.010 0.000 1.089 98 K HN 0.433 nan 8.250 nan 0.000 0.473 99 R N 1.196 121.683 120.500 -0.022 0.000 2.500 99 R HA 0.225 4.565 4.340 -0.000 0.000 0.275 99 R C 0.396 176.672 176.300 -0.040 0.000 1.051 99 R CA -0.307 55.774 56.100 -0.031 0.000 1.088 99 R CB 1.216 31.495 30.300 -0.035 0.000 1.063 99 R HN 0.631 nan 8.270 nan 0.000 0.511 100 T N -1.819 112.702 114.554 -0.056 0.000 2.907 100 T HA 0.572 4.922 4.350 -0.000 0.000 0.292 100 T C -0.547 174.061 174.700 -0.152 0.000 1.043 100 T CA -0.860 61.197 62.100 -0.071 0.000 1.003 100 T CB 1.819 70.682 68.868 -0.008 0.000 1.084 100 T HN 0.516 nan 8.240 nan 0.000 0.483 101 S N 1.387 116.983 115.700 -0.172 0.000 2.542 101 S HA 0.565 5.035 4.470 -0.000 0.000 0.293 101 S C -1.213 173.273 174.600 -0.190 0.000 1.089 101 S CA -1.076 56.989 58.200 -0.224 0.000 0.961 101 S CB 0.878 63.991 63.200 -0.145 0.000 1.062 101 S HN 0.809 nan 8.310 nan 0.000 0.483 102 H N 1.432 120.418 119.070 -0.139 0.000 2.690 102 H HA 0.467 5.023 4.556 -0.000 0.000 0.289 102 H C -0.651 174.569 175.328 -0.179 0.000 1.089 102 H CA -0.915 55.033 56.048 -0.166 0.000 1.299 102 H CB -0.082 29.590 29.762 -0.149 0.000 1.405 102 H HN 0.406 nan 8.280 nan 0.000 0.463 103 I N 2.601 123.136 120.570 -0.057 0.000 2.395 103 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 103 I C 0.785 176.794 176.117 -0.180 0.000 1.023 103 I CA 0.316 61.544 61.300 -0.119 0.000 1.350 103 I CB 1.150 39.112 38.000 -0.064 0.000 1.409 103 I HN 0.391 nan 8.210 nan 0.000 0.507 104 T N 5.509 119.842 114.554 -0.368 0.000 2.848 104 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 104 T C -0.763 173.749 174.700 -0.314 0.000 0.995 104 T CA -0.465 61.379 62.100 -0.426 0.000 0.970 104 T CB 1.526 69.890 68.868 -0.839 0.000 0.976 104 T HN 0.173 nan 8.240 nan 0.000 0.441 105 V N 4.057 123.890 119.914 -0.136 0.000 2.540 105 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 105 V C -0.455 175.644 176.094 0.008 0.000 1.035 105 V CA -0.666 61.609 62.300 -0.042 0.000 0.873 105 V CB 1.972 33.783 31.823 -0.019 0.000 0.992 105 V HN 0.700 nan 8.190 nan 0.000 0.428 106 V N 5.415 125.365 119.914 0.060 0.000 2.495 106 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 106 V C -0.446 175.682 176.094 0.056 0.000 1.031 106 V CA -0.661 61.683 62.300 0.073 0.000 0.871 106 V CB 1.979 33.876 31.823 0.123 0.000 0.988 106 V HN 0.565 nan 8.190 nan 0.000 0.432 107 V N 4.855 124.794 119.914 0.041 0.000 2.638 107 V HA 0.896 5.016 4.120 -0.000 0.000 0.306 107 V C -0.132 175.980 176.094 0.030 0.000 1.052 107 V CA 0.415 62.735 62.300 0.033 0.000 0.885 107 V CB 2.251 34.089 31.823 0.026 0.000 0.999 107 V HN 1.174 nan 8.190 nan 0.000 0.424 108 S N 3.107 118.823 115.700 0.027 0.000 2.843 108 S HA 0.570 5.040 4.470 -0.000 0.000 0.301 108 S C -0.274 174.337 174.600 0.019 0.000 1.206 108 S CA 0.140 58.354 58.200 0.022 0.000 0.875 108 S CB 1.858 65.072 63.200 0.022 0.000 1.248 108 S HN 0.809 nan 8.310 nan 0.000 0.555 109 D N -1.282 119.128 120.400 0.016 0.000 2.500 109 D HA 0.328 4.968 4.640 -0.000 0.000 0.217 109 D C 0.404 176.711 176.300 0.012 0.000 1.159 109 D CA -0.387 53.621 54.000 0.013 0.000 0.828 109 D CB 0.431 41.238 40.800 0.011 0.000 1.039 109 D HN 0.496 nan 8.370 nan 0.000 0.512 110 R N 0.000 120.507 120.500 0.012 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.010 0.000 0.921 110 R CB 0.000 30.305 30.300 0.008 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535