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 1fxi_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASYKVTLKTP DGDNVITVPD DEYILDVAEE EGLDLPYSCR AGACSTCAGK DATA SEQUENCE LVSGPAPDED QSFLDDDQIQ AGYILTCVAY PTGDCVIETH KEEALY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.388 177.584 -0.327 0.000 1.274 1 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 1 A CB 0.000 18.849 19.000 -0.252 0.000 0.831 2 S N 0.405 115.744 115.700 -0.602 0.000 2.769 2 S HA 0.544 5.014 4.470 0.000 0.000 0.150 2 S C -0.975 173.396 174.600 -0.382 0.000 1.034 2 S CA -0.583 57.416 58.200 -0.334 0.000 1.096 2 S CB -1.043 62.053 63.200 -0.173 0.000 1.567 2 S HN 0.525 nan 8.310 nan 0.000 0.435 3 Y N 1.390 121.698 120.300 0.013 0.000 2.298 3 Y HA 0.494 5.044 4.550 0.000 0.000 0.329 3 Y C 0.983 176.890 175.900 0.013 0.000 1.293 3 Y CA -0.825 57.282 58.100 0.012 0.000 1.388 3 Y CB 0.700 39.168 38.460 0.013 0.000 1.309 3 Y HN 0.246 nan 8.280 nan 0.000 0.544 4 K N 1.726 122.227 120.400 0.169 0.000 2.264 4 K HA 0.421 4.741 4.320 0.000 0.000 0.277 4 K C -1.359 175.297 176.600 0.093 0.000 1.067 4 K CA -0.469 55.876 56.287 0.096 0.000 0.900 4 K CB 1.460 34.001 32.500 0.068 0.000 1.124 4 K HN 0.454 nan 8.250 nan 0.000 0.469 5 V N 3.645 123.603 119.914 0.073 0.000 2.487 5 V HA 0.269 4.389 4.120 0.000 0.000 0.298 5 V C -0.648 175.468 176.094 0.037 0.000 1.028 5 V CA -0.354 61.977 62.300 0.052 0.000 0.860 5 V CB 2.016 33.870 31.823 0.052 0.000 0.991 5 V HN 0.702 nan 8.190 nan 0.000 0.427 6 T N 8.424 122.995 114.554 0.028 0.000 2.806 6 T HA 0.565 4.915 4.350 0.000 0.000 0.290 6 T C -0.336 174.377 174.700 0.022 0.000 0.966 6 T CA -0.034 62.080 62.100 0.024 0.000 1.060 6 T CB 0.709 69.589 68.868 0.019 0.000 0.927 6 T HN 0.530 nan 8.240 nan 0.000 0.485 7 L N 4.137 125.375 121.223 0.026 0.000 2.298 7 L HA 0.421 4.761 4.340 0.000 0.000 0.284 7 L C 0.540 177.433 176.870 0.037 0.000 1.013 7 L CA -0.738 54.119 54.840 0.028 0.000 0.824 7 L CB 1.053 43.129 42.059 0.028 0.000 1.221 7 L HN 0.393 nan 8.230 nan 0.000 0.418 8 K N 2.983 123.406 120.400 0.037 0.000 2.180 8 K HA 0.206 4.526 4.320 0.000 0.000 0.250 8 K C 0.212 176.853 176.600 0.067 0.000 1.135 8 K CA -0.255 56.057 56.287 0.042 0.000 1.037 8 K CB 0.242 32.760 32.500 0.030 0.000 1.624 8 K HN 0.620 nan 8.250 nan 0.000 0.382 9 T N -1.309 113.295 114.554 0.083 0.000 2.909 9 T HA 0.226 4.576 4.350 0.000 0.000 0.286 9 T C -1.728 173.022 174.700 0.083 0.000 1.002 9 T CA -1.970 60.210 62.100 0.133 0.000 1.074 9 T CB 1.456 70.408 68.868 0.141 0.000 0.984 9 T HN 0.023 nan 8.240 nan 0.000 0.495 10 P HA -0.096 nan 4.420 nan 0.000 0.217 10 P C 0.609 177.901 177.300 -0.013 0.000 1.148 10 P CA 1.164 64.245 63.100 -0.031 0.000 0.834 10 P CB 0.085 31.684 31.700 -0.168 0.000 0.783 11 D N -1.587 118.818 120.400 0.009 0.000 2.144 11 D HA 0.090 4.730 4.640 0.000 0.000 0.207 11 D C 1.459 177.771 176.300 0.020 0.000 0.970 11 D CA 1.376 55.384 54.000 0.013 0.000 0.853 11 D CB -0.333 40.480 40.800 0.021 0.000 1.007 11 D HN 0.125 nan 8.370 nan 0.000 0.469 12 G N -1.479 107.340 108.800 0.032 0.000 3.243 12 G HA2 0.387 4.347 3.960 0.000 0.000 0.248 12 G HA3 0.387 4.347 3.960 0.000 0.000 0.248 12 G C -1.350 173.571 174.900 0.035 0.000 1.267 12 G CA -0.327 44.791 45.100 0.031 0.000 0.906 12 G HN -0.078 nan 8.290 nan 0.000 0.592 13 D N 0.316 120.734 120.400 0.030 0.000 2.739 13 D HA 0.203 4.843 4.640 0.000 0.000 0.335 13 D C -0.492 175.824 176.300 0.027 0.000 1.216 13 D CA -0.373 53.643 54.000 0.027 0.000 0.808 13 D CB -0.462 40.350 40.800 0.021 0.000 1.121 13 D HN 0.396 nan 8.370 nan 0.000 0.499 14 N N -0.081 118.638 118.700 0.031 0.000 2.488 14 N HA 0.230 4.970 4.740 0.000 0.000 0.274 14 N C -0.420 175.106 175.510 0.027 0.000 1.111 14 N CA -0.459 52.608 53.050 0.029 0.000 0.974 14 N CB 2.501 41.008 38.487 0.033 0.000 1.089 14 N HN -0.064 nan 8.380 nan 0.000 0.465 15 V N 4.236 124.165 119.914 0.025 0.000 2.370 15 V HA 0.299 4.419 4.120 0.000 0.000 0.279 15 V C -0.257 175.852 176.094 0.026 0.000 1.029 15 V CA -0.537 61.779 62.300 0.025 0.000 0.870 15 V CB 0.729 32.566 31.823 0.023 0.000 0.984 15 V HN 0.591 nan 8.190 nan 0.000 0.451 16 I N 4.652 125.241 120.570 0.031 0.000 2.707 16 I HA 0.490 4.660 4.170 0.000 0.000 0.309 16 I C 0.359 176.498 176.117 0.037 0.000 1.001 16 I CA -0.267 61.053 61.300 0.032 0.000 1.129 16 I CB 2.011 40.031 38.000 0.034 0.000 1.308 16 I HN 0.452 nan 8.210 nan 0.000 0.466 17 T N 4.128 118.703 114.554 0.034 0.000 2.906 17 T HA 0.548 4.898 4.350 0.000 0.000 0.302 17 T C -0.677 174.044 174.700 0.035 0.000 1.002 17 T CA -0.317 61.801 62.100 0.030 0.000 0.988 17 T CB 1.045 69.917 68.868 0.007 0.000 0.972 17 T HN 0.239 nan 8.240 nan 0.000 0.447 18 V N 6.440 126.390 119.914 0.060 0.000 2.540 18 V HA 0.491 4.611 4.120 0.000 0.000 0.302 18 V C -2.471 173.678 176.094 0.091 0.000 1.035 18 V CA -2.580 59.769 62.300 0.081 0.000 0.873 18 V CB 1.817 33.712 31.823 0.121 0.000 0.992 18 V HN 0.596 nan 8.190 nan 0.000 0.428 19 P HA 0.141 nan 4.420 nan 0.000 0.271 19 P C 0.423 177.818 177.300 0.158 0.000 1.216 19 P CA -0.205 62.928 63.100 0.055 0.000 0.776 19 P CB 0.566 32.280 31.700 0.023 0.000 0.881 20 D N 1.764 122.268 120.400 0.174 0.000 2.311 20 D HA -0.202 4.438 4.640 0.000 0.000 0.212 20 D C 0.274 176.633 176.300 0.099 0.000 0.972 20 D CA 1.308 55.455 54.000 0.245 0.000 0.887 20 D CB -0.480 40.470 40.800 0.249 0.000 0.915 20 D HN 0.422 nan 8.370 nan 0.000 0.497 21 D N -0.655 119.798 120.400 0.088 0.000 2.670 21 D HA 0.231 4.871 4.640 0.000 0.000 0.255 21 D C -0.622 175.880 176.300 0.336 0.000 1.286 21 D CA -0.510 53.502 54.000 0.019 0.000 0.830 21 D CB -0.153 40.583 40.800 -0.106 0.000 1.065 21 D HN -0.002 nan 8.370 nan 0.000 0.486 22 E N 0.325 120.766 120.200 0.401 0.000 2.241 22 E HA 0.238 4.588 4.350 0.000 0.000 0.263 22 E C -0.992 175.668 176.600 0.100 0.000 0.882 22 E CA -0.725 55.747 56.400 0.121 0.000 0.769 22 E CB 0.941 30.679 29.700 0.063 0.000 1.185 22 E HN -0.051 nan 8.360 nan 0.000 0.415 23 Y N 2.570 122.776 120.300 -0.157 0.000 2.788 23 Y HA -0.074 4.476 4.550 0.000 0.000 0.341 23 Y C 1.623 177.469 175.900 -0.091 0.000 1.258 23 Y CA 0.131 58.099 58.100 -0.221 0.000 1.503 23 Y CB 0.065 38.364 38.460 -0.269 0.000 1.325 23 Y HN 0.650 nan 8.280 nan 0.000 0.614 24 I N 1.562 122.190 120.570 0.097 0.000 2.756 24 I HA -0.240 3.930 4.170 0.000 0.000 0.262 24 I C 2.003 178.133 176.117 0.022 0.000 1.225 24 I CA 1.062 62.391 61.300 0.049 0.000 1.472 24 I CB -0.056 37.954 38.000 0.017 0.000 1.094 24 I HN 0.640 nan 8.210 nan 0.000 0.454 25 L N -0.555 120.672 121.223 0.008 0.000 2.408 25 L HA 0.016 4.356 4.340 0.000 0.000 0.215 25 L C 1.638 178.485 176.870 -0.039 0.000 1.081 25 L CA 1.043 55.863 54.840 -0.034 0.000 0.840 25 L CB -0.040 41.960 42.059 -0.098 0.000 1.002 25 L HN 0.029 nan 8.230 nan 0.000 0.468 26 D N -0.595 119.798 120.400 -0.013 0.000 2.117 26 D HA -0.155 4.485 4.640 0.000 0.000 0.198 26 D C 2.209 178.505 176.300 -0.006 0.000 0.982 26 D CA 1.787 55.771 54.000 -0.026 0.000 0.828 26 D CB 0.090 40.870 40.800 -0.034 0.000 0.967 26 D HN 0.251 nan 8.370 nan 0.000 0.464 27 V N 0.762 120.683 119.914 0.011 0.000 2.244 27 V HA -0.173 3.947 4.120 0.000 0.000 0.244 27 V C 2.462 178.568 176.094 0.020 0.000 1.042 27 V CA 1.550 63.861 62.300 0.019 0.000 1.006 27 V CB -1.361 30.481 31.823 0.032 0.000 0.641 27 V HN 0.182 nan 8.190 nan 0.000 0.446 28 A N 0.083 122.915 122.820 0.021 0.000 1.870 28 A HA -0.392 3.929 4.320 0.000 0.000 0.219 28 A C 2.202 179.806 177.584 0.032 0.000 1.286 28 A CA 2.693 54.746 52.037 0.027 0.000 0.682 28 A CB -1.105 17.911 19.000 0.027 0.000 0.844 28 A HN 0.596 nan 8.150 nan 0.000 0.460 29 E N -1.018 119.203 120.200 0.035 0.000 2.136 29 E HA -0.336 4.014 4.350 0.000 0.000 0.208 29 E C 2.004 178.627 176.600 0.038 0.000 1.035 29 E CA 2.065 58.494 56.400 0.048 0.000 0.838 29 E CB -0.224 29.495 29.700 0.031 0.000 0.748 29 E HN 0.696 nan 8.360 nan 0.000 0.459 30 E N 1.063 121.277 120.200 0.023 0.000 2.012 30 E HA -0.210 4.140 4.350 0.000 0.000 0.197 30 E C 1.801 178.415 176.600 0.022 0.000 1.007 30 E CA 1.715 58.126 56.400 0.019 0.000 0.816 30 E CB -0.332 29.375 29.700 0.012 0.000 0.762 30 E HN 0.114 nan 8.360 nan 0.000 0.451 31 E N -0.340 119.874 120.200 0.023 0.000 2.045 31 E HA -0.146 4.204 4.350 0.000 0.000 0.212 31 E C 1.378 177.994 176.600 0.027 0.000 1.039 31 E CA 1.879 58.293 56.400 0.023 0.000 0.860 31 E CB -0.773 28.942 29.700 0.025 0.000 0.776 31 E HN 0.502 nan 8.360 nan 0.000 0.467 32 G N -1.011 107.809 108.800 0.034 0.000 3.136 32 G HA2 0.048 4.008 3.960 0.000 0.000 0.221 32 G HA3 0.048 4.008 3.960 0.000 0.000 0.221 32 G C -0.256 174.672 174.900 0.046 0.000 0.961 32 G CA -0.347 44.776 45.100 0.038 0.000 0.983 32 G HN 0.003 nan 8.290 nan 0.000 0.648 33 L N 1.347 122.600 121.223 0.051 0.000 2.642 33 L HA 0.813 5.153 4.340 0.000 0.000 0.229 33 L C 0.373 177.289 176.870 0.076 0.000 1.179 33 L CA -0.439 54.436 54.840 0.059 0.000 0.834 33 L CB 0.518 42.609 42.059 0.053 0.000 1.515 33 L HN 0.340 nan 8.230 nan 0.000 0.512 34 D N -0.308 120.141 120.400 0.082 0.000 2.652 34 D HA 0.702 5.342 4.640 0.000 0.000 0.285 34 D C -1.448 174.878 176.300 0.044 0.000 1.173 34 D CA -0.422 53.635 54.000 0.095 0.000 0.981 34 D CB 2.070 42.928 40.800 0.098 0.000 1.440 34 D HN 0.306 nan 8.370 nan 0.000 0.485 35 L N -1.037 120.196 121.223 0.017 0.000 3.077 35 L HA 0.302 4.642 4.340 0.000 0.000 0.254 35 L C -3.130 173.729 176.870 -0.019 0.000 0.959 35 L CA -1.141 53.595 54.840 -0.173 0.000 1.030 35 L CB 1.200 43.171 42.059 -0.148 0.000 1.679 35 L HN 0.189 nan 8.230 nan 0.000 0.468 36 P HA 0.213 nan 4.420 nan 0.000 0.263 36 P C -1.477 175.861 177.300 0.063 0.000 1.175 36 P CA 0.732 63.825 63.100 -0.012 0.000 0.761 36 P CB -0.207 31.521 31.700 0.047 0.000 0.794 37 Y N -0.177 120.118 120.300 -0.007 0.000 2.480 37 Y HA 0.489 5.039 4.550 0.000 0.000 0.329 37 Y C -0.021 175.880 175.900 0.001 0.000 1.127 37 Y CA -0.696 57.398 58.100 -0.010 0.000 1.037 37 Y CB 0.563 39.012 38.460 -0.019 0.000 1.320 37 Y HN 0.366 nan 8.280 nan 0.000 0.446 38 S N 1.071 116.890 115.700 0.199 0.000 3.049 38 S HA -0.008 4.462 4.470 0.000 0.000 0.182 38 S C 1.620 176.331 174.600 0.186 0.000 0.725 38 S CA 0.578 58.849 58.200 0.120 0.000 0.811 38 S CB -0.523 62.707 63.200 0.049 0.000 0.801 38 S HN 1.206 nan 8.310 nan 0.000 0.627 39 C N 3.098 122.470 119.300 0.120 0.000 2.437 39 C HA 0.335 4.795 4.460 0.000 0.000 0.283 39 C C 1.767 176.803 174.990 0.077 0.000 1.424 39 C CA 0.209 59.277 59.018 0.082 0.000 1.782 39 C CB -1.877 25.888 27.740 0.042 0.000 1.833 39 C HN 0.877 nan 8.230 nan 0.000 0.532 40 R N 0.064 120.617 120.500 0.089 0.000 3.973 40 R HA -0.256 4.084 4.340 0.000 0.000 0.322 40 R C 0.647 176.934 176.300 -0.023 0.000 1.238 40 R CA 1.407 57.500 56.100 -0.013 0.000 0.937 40 R CB -2.478 27.790 30.300 -0.053 0.000 1.340 40 R HN 0.799 nan 8.270 nan 0.000 0.552 41 A N 0.755 123.574 122.820 -0.002 0.000 2.503 41 A HA 0.591 4.911 4.320 0.000 0.000 0.263 41 A C 1.520 179.096 177.584 -0.015 0.000 1.258 41 A CA 0.374 52.408 52.037 -0.005 0.000 0.936 41 A CB 0.287 19.295 19.000 0.013 0.000 1.070 41 A HN 1.245 nan 8.150 nan 0.000 0.522 42 G N -1.016 107.774 108.800 -0.018 0.000 2.323 42 G HA2 -0.023 3.937 3.960 0.000 0.000 0.292 42 G HA3 -0.023 3.937 3.960 0.000 0.000 0.292 42 G C 0.769 175.667 174.900 -0.002 0.000 1.040 42 G CA 0.445 45.560 45.100 0.024 0.000 0.942 42 G HN 1.486 nan 8.290 nan 0.000 0.506 43 A N -1.643 121.163 122.820 -0.023 0.000 2.288 43 A HA 0.605 4.925 4.320 0.000 0.000 0.216 43 A C 1.623 179.170 177.584 -0.063 0.000 1.199 43 A CA 1.801 53.803 52.037 -0.058 0.000 0.891 43 A CB -0.011 18.971 19.000 -0.031 0.000 0.923 43 A HN 1.996 nan 8.150 nan 0.000 0.500 44 C N -3.033 116.250 119.300 -0.029 0.000 3.312 44 C HA 0.790 5.250 4.460 0.000 0.000 0.368 44 C C 1.270 176.265 174.990 0.009 0.000 2.465 44 C CA 0.395 59.403 59.018 -0.016 0.000 1.359 44 C CB 1.052 28.795 27.740 0.006 0.000 2.896 44 C HN 0.456 nan 8.230 nan 0.000 0.470 45 S N -1.039 114.671 115.700 0.017 0.000 2.603 45 S HA 0.060 4.530 4.470 0.000 0.000 0.232 45 S C 1.226 175.851 174.600 0.042 0.000 1.016 45 S CA 0.870 59.088 58.200 0.030 0.000 0.976 45 S CB -0.453 62.752 63.200 0.007 0.000 0.921 45 S HN 1.234 nan 8.310 nan 0.000 0.516 46 T N 1.136 115.717 114.554 0.046 0.000 2.977 46 T HA -0.131 4.219 4.350 0.000 0.000 0.271 46 T C 1.440 176.174 174.700 0.058 0.000 1.105 46 T CA 1.396 63.528 62.100 0.053 0.000 1.116 46 T CB -1.016 67.879 68.868 0.044 0.000 0.878 46 T HN 0.780 nan 8.240 nan 0.000 0.509 47 C N 1.455 120.791 119.300 0.060 0.000 2.647 47 C HA 0.873 5.333 4.460 0.000 0.000 0.296 47 C C 1.102 176.108 174.990 0.027 0.000 1.403 47 C CA -1.484 57.558 59.018 0.040 0.000 1.781 47 C CB -1.823 25.940 27.740 0.038 0.000 2.464 47 C HN 0.603 nan 8.230 nan 0.000 0.559 48 A N 0.868 123.716 122.820 0.046 0.000 2.520 48 A HA 0.587 4.907 4.320 0.000 0.000 0.235 48 A C 0.672 178.300 177.584 0.072 0.000 1.065 48 A CA 1.038 53.117 52.037 0.071 0.000 0.764 48 A CB -0.331 18.705 19.000 0.060 0.000 1.002 48 A HN 1.558 nan 8.150 nan 0.000 0.502 49 G N 0.057 108.914 108.800 0.096 0.000 2.646 49 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 49 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 49 G C -1.376 173.546 174.900 0.038 0.000 1.445 49 G CA -0.660 44.472 45.100 0.054 0.000 0.814 49 G HN 0.823 nan 8.290 nan 0.000 0.495 50 K N 0.840 121.224 120.400 -0.025 0.000 2.507 50 K HA 0.580 4.900 4.320 0.000 0.000 0.251 50 K C -0.448 176.076 176.600 -0.126 0.000 0.943 50 K CA -0.686 55.512 56.287 -0.148 0.000 0.794 50 K CB 1.648 33.998 32.500 -0.250 0.000 1.188 50 K HN 0.414 nan 8.250 nan 0.000 0.428 51 L N 4.712 125.843 121.223 -0.153 0.000 2.456 51 L HA 0.079 4.419 4.340 0.000 0.000 0.272 51 L C 0.877 177.685 176.870 -0.103 0.000 1.189 51 L CA -0.148 54.627 54.840 -0.108 0.000 0.846 51 L CB 0.880 42.879 42.059 -0.100 0.000 1.111 51 L HN 0.634 nan 8.230 nan 0.000 0.475 52 V N -0.179 119.693 119.914 -0.069 0.000 2.868 52 V HA 0.199 4.320 4.120 0.000 0.000 0.227 52 V C 0.543 176.609 176.094 -0.047 0.000 1.136 52 V CA 0.086 62.354 62.300 -0.052 0.000 1.206 52 V CB 0.233 32.036 31.823 -0.033 0.000 0.997 52 V HN 0.655 nan 8.190 nan 0.000 0.505 53 S N -0.519 115.158 115.700 -0.038 0.000 2.532 53 S HA 0.783 5.253 4.470 0.000 0.000 0.299 53 S C 0.045 174.624 174.600 -0.036 0.000 1.105 53 S CA 0.290 58.470 58.200 -0.034 0.000 1.018 53 S CB 1.332 64.519 63.200 -0.021 0.000 1.021 53 S HN 1.203 nan 8.310 nan 0.000 0.483 54 G N 4.254 113.029 108.800 -0.041 0.000 2.247 54 G HA2 0.077 4.037 3.960 0.000 0.000 0.229 54 G HA3 0.077 4.037 3.960 0.000 0.000 0.229 54 G C -2.781 172.083 174.900 -0.061 0.000 1.345 54 G CA -0.252 44.820 45.100 -0.047 0.000 1.100 54 G HN 0.556 nan 8.290 nan 0.000 0.473 55 P HA 0.645 nan 4.420 nan 0.000 0.200 55 P C 0.218 177.462 177.300 -0.094 0.000 1.072 55 P CA 1.690 64.732 63.100 -0.096 0.000 0.721 55 P CB 0.094 31.710 31.700 -0.140 0.000 0.730 56 A N -1.958 120.797 122.820 -0.108 0.000 1.724 56 A HA 0.364 4.684 4.320 0.000 0.000 0.238 56 A C -3.141 174.384 177.584 -0.097 0.000 0.903 56 A CA -0.924 51.055 52.037 -0.098 0.000 0.652 56 A CB -1.248 17.697 19.000 -0.092 0.000 0.679 56 A HN 0.051 nan 8.150 nan 0.000 0.326 57 P HA 0.285 nan 4.420 nan 0.000 0.266 57 P C -0.428 176.847 177.300 -0.042 0.000 1.195 57 P CA 0.432 63.499 63.100 -0.054 0.000 0.768 57 P CB 0.452 32.117 31.700 -0.058 0.000 0.838 58 D N 1.977 122.391 120.400 0.024 0.000 2.401 58 D HA -0.038 4.602 4.640 0.000 0.000 0.254 58 D C 0.119 176.441 176.300 0.037 0.000 1.192 58 D CA 0.387 54.418 54.000 0.051 0.000 0.885 58 D CB 0.282 41.156 40.800 0.123 0.000 1.147 58 D HN 0.323 nan 8.370 nan 0.000 0.478 59 E N 2.228 122.405 120.200 -0.039 0.000 2.693 59 E HA 0.038 4.388 4.350 0.000 0.000 0.214 59 E C -0.632 175.943 176.600 -0.042 0.000 0.990 59 E CA -0.211 56.114 56.400 -0.124 0.000 1.047 59 E CB 0.420 29.927 29.700 -0.322 0.000 1.039 59 E HN 0.547 nan 8.360 nan 0.000 0.475 60 D N 1.004 121.423 120.400 0.031 0.000 2.619 60 D HA 0.040 4.680 4.640 0.000 0.000 0.224 60 D C 0.570 176.934 176.300 0.107 0.000 1.133 60 D CA 0.329 54.371 54.000 0.071 0.000 1.017 60 D CB 0.343 41.179 40.800 0.060 0.000 1.077 60 D HN 0.043 nan 8.370 nan 0.000 0.503 61 Q N 0.008 119.871 119.800 0.105 0.000 2.172 61 Q HA 0.078 4.418 4.340 0.000 0.000 0.159 61 Q C -0.695 175.359 176.000 0.090 0.000 0.653 61 Q CA -0.108 55.760 55.803 0.110 0.000 0.896 61 Q CB 0.479 29.278 28.738 0.103 0.000 1.149 61 Q HN 0.139 nan 8.270 nan 0.000 0.333 62 S N 0.691 116.450 115.700 0.099 0.000 2.130 62 S HA 0.508 4.978 4.470 0.000 0.000 0.165 62 S C -0.463 174.361 174.600 0.373 0.000 1.677 62 S CA -0.739 57.536 58.200 0.126 0.000 1.227 62 S CB 0.293 63.521 63.200 0.048 0.000 1.115 62 S HN 0.280 nan 8.310 nan 0.000 0.452 63 F N 3.017 122.952 119.950 -0.026 0.000 2.422 63 F HA 0.431 4.958 4.527 0.000 0.000 0.235 63 F C 1.149 176.936 175.800 -0.022 0.000 1.125 63 F CA -0.141 57.843 58.000 -0.025 0.000 0.977 63 F CB -0.846 38.144 39.000 -0.017 0.000 1.085 63 F HN 0.368 nan 8.300 nan 0.000 0.635 64 L N -0.510 120.370 121.223 -0.572 0.000 5.218 64 L HA -0.306 4.034 4.340 0.000 0.000 0.447 64 L C -0.443 176.051 176.870 -0.627 0.000 1.040 64 L CA 1.679 56.248 54.840 -0.452 0.000 1.035 64 L CB -2.232 39.690 42.059 -0.228 0.000 1.762 64 L HN 0.288 nan 8.230 nan 0.000 0.756 65 D N 0.038 119.711 120.400 -1.212 0.000 2.434 65 D HA 0.380 5.020 4.640 0.000 0.000 0.275 65 D C -0.234 175.557 176.300 -0.849 0.000 1.172 65 D CA -0.555 53.018 54.000 -0.711 0.000 0.916 65 D CB 0.387 40.980 40.800 -0.344 0.000 1.041 65 D HN 0.223 nan 8.370 nan 0.000 0.501 66 D N 1.205 121.318 120.400 -0.479 0.000 2.631 66 D HA -0.165 4.475 4.640 0.000 0.000 0.225 66 D C 0.466 176.848 176.300 0.137 0.000 1.189 66 D CA 0.656 54.579 54.000 -0.129 0.000 0.871 66 D CB 0.550 41.290 40.800 -0.100 0.000 1.224 66 D HN 0.302 nan 8.370 nan 0.000 0.510 67 D N 1.807 122.296 120.400 0.149 0.000 6.435 67 D HA -0.203 4.437 4.640 0.000 0.000 0.244 67 D C -0.374 176.003 176.300 0.128 0.000 1.568 67 D CA 0.915 55.007 54.000 0.154 0.000 1.065 67 D CB 0.040 40.891 40.800 0.086 0.000 1.497 67 D HN 0.227 nan 8.370 nan 0.000 0.866 68 Q N 1.907 121.808 119.800 0.168 0.000 2.169 68 Q HA -0.003 4.337 4.340 0.000 0.000 0.217 68 Q C 1.149 177.248 176.000 0.166 0.000 0.712 68 Q CA -0.205 55.685 55.803 0.145 0.000 1.001 68 Q CB -0.571 28.241 28.738 0.123 0.000 1.361 68 Q HN 0.485 nan 8.270 nan 0.000 0.358 69 I N -1.693 118.925 120.570 0.080 0.000 2.361 69 I HA -0.237 3.933 4.170 0.000 0.000 0.251 69 I C 2.254 178.340 176.117 -0.053 0.000 1.133 69 I CA 1.831 63.099 61.300 -0.055 0.000 1.413 69 I CB -0.746 37.141 38.000 -0.188 0.000 1.073 69 I HN 0.292 nan 8.210 nan 0.000 0.424 70 Q N 1.874 121.663 119.800 -0.020 0.000 2.029 70 Q HA -0.293 4.047 4.340 0.000 0.000 0.209 70 Q C 2.270 178.245 176.000 -0.041 0.000 0.999 70 Q CA 2.887 58.678 55.803 -0.019 0.000 0.857 70 Q CB -0.443 28.303 28.738 0.014 0.000 0.926 70 Q HN 0.619 nan 8.270 nan 0.000 0.415 71 A N -0.187 122.631 122.820 -0.003 0.000 1.978 71 A HA 0.015 4.335 4.320 0.000 0.000 0.220 71 A C 1.712 179.154 177.584 -0.237 0.000 1.170 71 A CA 1.839 53.849 52.037 -0.044 0.000 0.636 71 A CB -0.616 18.479 19.000 0.159 0.000 0.810 71 A HN 0.905 nan 8.150 nan 0.000 0.448 72 G N -3.704 104.940 108.800 -0.260 0.000 2.174 72 G HA2 -0.106 3.854 3.960 0.000 0.000 0.140 72 G HA3 -0.106 3.854 3.960 0.000 0.000 0.140 72 G C -0.169 174.504 174.900 -0.379 0.000 1.031 72 G CA -0.236 44.684 45.100 -0.300 0.000 0.728 72 G HN 0.331 nan 8.290 nan 0.000 0.496 73 Y N 0.287 120.543 120.300 -0.072 0.000 2.377 73 Y HA 0.586 5.136 4.550 0.000 0.000 0.330 73 Y C 1.120 176.936 175.900 -0.141 0.000 1.108 73 Y CA -0.115 57.938 58.100 -0.077 0.000 1.308 73 Y CB 0.757 39.191 38.460 -0.043 0.000 1.216 73 Y HN 0.098 nan 8.280 nan 0.000 0.518 74 I N 4.771 125.324 120.570 -0.027 0.000 2.382 74 I HA 0.146 4.316 4.170 0.000 0.000 0.286 74 I C -1.019 175.056 176.117 -0.069 0.000 1.002 74 I CA -0.641 60.593 61.300 -0.108 0.000 1.135 74 I CB 1.149 39.089 38.000 -0.101 0.000 1.288 74 I HN 0.337 nan 8.210 nan 0.000 0.448 75 L N 6.571 127.720 121.223 -0.124 0.000 2.358 75 L HA 0.172 4.512 4.340 0.000 0.000 0.274 75 L C 1.518 178.314 176.870 -0.124 0.000 1.136 75 L CA 0.369 55.179 54.840 -0.050 0.000 0.970 75 L CB 0.077 42.179 42.059 0.072 0.000 1.314 75 L HN 0.680 nan 8.230 nan 0.000 0.427 76 T N 0.539 115.035 114.554 -0.097 0.000 2.946 76 T HA -0.188 4.162 4.350 0.000 0.000 0.270 76 T C 1.639 176.247 174.700 -0.154 0.000 1.129 76 T CA 1.832 63.866 62.100 -0.109 0.000 1.103 76 T CB -0.133 68.698 68.868 -0.061 0.000 0.839 76 T HN 0.885 nan 8.240 nan 0.000 0.544 77 C N -1.375 117.806 119.300 -0.199 0.000 2.735 77 C HA 0.509 4.969 4.460 0.000 0.000 0.271 77 C C 1.921 176.596 174.990 -0.525 0.000 1.281 77 C CA -0.438 58.432 59.018 -0.246 0.000 1.719 77 C CB -0.761 26.866 27.740 -0.188 0.000 2.024 77 C HN 0.277 nan 8.230 nan 0.000 0.566 78 V N 0.888 120.379 119.914 -0.705 0.000 3.330 78 V HA 0.544 4.664 4.120 0.000 0.000 0.309 78 V C 1.019 176.421 176.094 -1.153 0.000 1.481 78 V CA 0.718 62.260 62.300 -1.264 0.000 1.068 78 V CB 0.089 31.585 31.823 -0.545 0.000 0.935 78 V HN 0.635 nan 8.190 nan 0.000 0.453 79 A N 0.026 122.423 122.820 -0.704 0.000 2.290 79 A HA 0.760 5.080 4.320 0.000 0.000 0.310 79 A C -1.219 176.329 177.584 -0.060 0.000 1.202 79 A CA -0.138 51.729 52.037 -0.285 0.000 0.837 79 A CB 0.275 19.167 19.000 -0.179 0.000 1.139 79 A HN 0.419 nan 8.150 nan 0.000 0.509 80 Y N 2.012 122.360 120.300 0.080 0.000 2.409 80 Y HA 0.496 5.046 4.550 0.000 0.000 0.339 80 Y C -2.230 173.686 175.900 0.028 0.000 1.033 80 Y CA -2.774 55.401 58.100 0.125 0.000 1.094 80 Y CB 0.980 39.534 38.460 0.157 0.000 1.210 80 Y HN 0.480 nan 8.280 nan 0.000 0.456 81 P HA 0.069 nan 4.420 nan 0.000 0.269 81 P C 0.187 177.399 177.300 -0.148 0.000 1.217 81 P CA 0.365 63.489 63.100 0.040 0.000 0.783 81 P CB 0.744 32.564 31.700 0.201 0.000 0.898 82 T N -1.214 113.096 114.554 -0.405 0.000 2.993 82 T HA 0.435 4.785 4.350 0.000 0.000 0.260 82 T C 0.258 174.451 174.700 -0.846 0.000 0.939 82 T CA 0.430 62.256 62.100 -0.456 0.000 0.886 82 T CB 0.366 69.101 68.868 -0.223 0.000 1.209 82 T HN 0.673 nan 8.240 nan 0.000 0.518 83 G N 0.476 108.693 108.800 -0.971 0.000 2.340 83 G HA2 0.426 4.386 3.960 0.000 0.000 0.299 83 G HA3 0.426 4.386 3.960 0.000 0.000 0.299 83 G C -2.327 172.461 174.900 -0.188 0.000 1.291 83 G CA -0.772 43.886 45.100 -0.736 0.000 0.841 83 G HN -0.059 nan 8.290 nan 0.000 0.500 84 D N 0.533 120.960 120.400 0.045 0.000 2.325 84 D HA 0.523 5.163 4.640 0.000 0.000 0.251 84 D C 0.516 176.826 176.300 0.017 0.000 1.196 84 D CA 0.236 54.291 54.000 0.092 0.000 0.866 84 D CB 0.404 41.269 40.800 0.108 0.000 1.101 84 D HN 0.721 nan 8.370 nan 0.000 0.476 85 C N 0.237 119.547 119.300 0.016 0.000 3.154 85 C HA 0.809 5.269 4.460 0.000 0.000 0.312 85 C C -0.376 174.614 174.990 0.001 0.000 1.349 85 C CA -0.972 58.041 59.018 -0.008 0.000 1.518 85 C CB 1.024 28.744 27.740 -0.035 0.000 1.934 85 C HN 0.282 nan 8.230 nan 0.000 0.462 86 V N 1.696 121.604 119.914 -0.010 0.000 2.409 86 V HA 0.708 4.828 4.120 0.000 0.000 0.291 86 V C -0.551 175.534 176.094 -0.015 0.000 1.020 86 V CA 0.010 62.307 62.300 -0.006 0.000 0.848 86 V CB 1.179 32.998 31.823 -0.006 0.000 0.990 86 V HN 0.867 nan 8.190 nan 0.000 0.430 87 I N 3.857 124.422 120.570 -0.008 0.000 2.607 87 I HA 0.540 4.710 4.170 0.000 0.000 0.290 87 I C -0.258 175.860 176.117 0.001 0.000 1.129 87 I CA -0.258 61.032 61.300 -0.016 0.000 1.042 87 I CB 2.347 40.330 38.000 -0.029 0.000 1.242 87 I HN 0.732 nan 8.210 nan 0.000 0.421 88 E N 4.572 124.774 120.200 0.003 0.000 2.316 88 E HA 0.169 4.519 4.350 0.000 0.000 0.275 88 E C 0.389 177.015 176.600 0.044 0.000 1.029 88 E CA 0.066 56.486 56.400 0.033 0.000 0.871 88 E CB 1.165 30.889 29.700 0.040 0.000 1.022 88 E HN 0.738 nan 8.360 nan 0.000 0.418 89 T N 2.489 117.084 114.554 0.069 0.000 2.643 89 T HA -0.132 4.218 4.350 0.000 0.000 0.256 89 T C 0.355 175.062 174.700 0.011 0.000 1.061 89 T CA 0.875 62.997 62.100 0.037 0.000 1.163 89 T CB -0.204 68.701 68.868 0.062 0.000 0.865 89 T HN 0.519 nan 8.240 nan 0.000 0.407 90 H N 1.254 120.354 119.070 0.049 0.000 2.761 90 H HA 0.501 5.057 4.556 0.000 0.000 0.284 90 H C 0.264 175.631 175.328 0.065 0.000 1.105 90 H CA -0.420 55.661 56.048 0.054 0.000 1.352 90 H CB 0.859 30.648 29.762 0.046 0.000 1.423 90 H HN 0.132 nan 8.280 nan 0.000 0.464 91 K N 2.544 123.032 120.400 0.148 0.000 2.676 91 K HA 0.038 4.358 4.320 0.000 0.000 0.205 91 K C -0.206 176.441 176.600 0.079 0.000 1.084 91 K CA -0.122 56.249 56.287 0.141 0.000 1.057 91 K CB 0.501 33.121 32.500 0.199 0.000 0.791 91 K HN 0.799 nan 8.250 nan 0.000 0.484 92 E N 0.913 121.167 120.200 0.091 0.000 2.079 92 E HA 0.278 4.628 4.350 0.000 0.000 0.252 92 E C -1.263 175.420 176.600 0.139 0.000 0.992 92 E CA -0.297 56.146 56.400 0.071 0.000 0.829 92 E CB 0.343 30.081 29.700 0.063 0.000 1.158 92 E HN -0.010 nan 8.360 nan 0.000 0.435 93 E N 2.519 122.835 120.200 0.193 0.000 2.661 93 E HA 0.260 4.610 4.350 0.000 0.000 0.251 93 E C -0.760 175.980 176.600 0.232 0.000 1.168 93 E CA 0.394 57.039 56.400 0.409 0.000 0.537 93 E CB 0.159 30.014 29.700 0.258 0.000 1.052 93 E HN 0.566 nan 8.360 nan 0.000 0.441 94 A N 1.190 123.904 122.820 -0.176 0.000 3.421 94 A HA 0.038 4.358 4.320 0.000 0.000 0.192 94 A C 0.556 177.417 177.584 -1.206 0.000 1.395 94 A CA 0.012 51.758 52.037 -0.484 0.000 1.256 94 A CB -0.808 18.133 19.000 -0.098 0.000 0.943 94 A HN 0.261 nan 8.150 nan 0.000 0.399 95 L N -0.903 119.700 121.223 -1.033 0.000 1.909 95 L HA 0.258 4.598 4.340 0.000 0.000 0.216 95 L C 1.111 177.406 176.870 -0.958 0.000 1.097 95 L CA 2.267 56.594 54.840 -0.856 0.000 0.777 95 L CB -0.279 41.521 42.059 -0.432 0.000 0.887 95 L HN 0.678 nan 8.230 nan 0.000 0.432 96 Y N 0.000 120.242 120.300 -0.096 0.000 2.660 96 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 96 Y CA 0.000 58.064 58.100 -0.059 0.000 1.940 96 Y CB 0.000 38.428 38.460 -0.054 0.000 1.050 96 Y HN 0.000 nan 8.280 nan 0.000 0.758