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 1nxj_1_C DATA FIRST_RESID 4 DATA SEQUENCE SFRPTADLVD DIGPDVRSCD LQFRQFGGRS QFAGPISTVR CFQDNALLKS DATA SEQUENCE VLSQPSAGGV LVIDGAGSLH TALVGDVIAE LARSTGWTGL IVHGAVRDAA DATA SEQUENCE ALRGIDIGIK ALGTNPRKST KTGAGERDVE ITLGGVTFVP GDIAYSDDDG DATA SEQUENCE IIVV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.734 174.600 0.224 0.000 1.055 4 S CA 0.000 58.281 58.200 0.136 0.000 1.107 4 S CB 0.000 63.262 63.200 0.104 0.000 0.593 5 F N 5.436 125.457 119.950 0.119 0.000 2.595 5 F HA 0.566 5.095 4.527 0.005 0.000 0.359 5 F C 0.435 176.347 175.800 0.187 0.000 1.147 5 F CA 0.680 58.792 58.000 0.187 0.000 1.341 5 F CB 0.485 39.554 39.000 0.115 0.000 1.104 5 F HN 0.666 nan 8.300 nan 0.000 0.603 6 R N 4.981 124.836 120.500 -1.075 0.000 2.651 6 R HA 0.327 4.670 4.340 0.005 0.000 0.278 6 R C -2.762 172.708 176.300 -1.383 0.000 1.010 6 R CA -2.050 53.480 56.100 -0.951 0.000 0.896 6 R CB 1.863 31.871 30.300 -0.486 0.000 1.211 6 R HN 0.368 nan 8.270 nan 0.000 0.456 7 P HA -0.076 nan 4.420 nan 0.000 0.264 7 P C 0.868 178.004 177.300 -0.274 0.000 1.183 7 P CA 0.313 63.215 63.100 -0.329 0.000 0.763 7 P CB 0.687 32.337 31.700 -0.083 0.000 0.807 8 T N 0.549 115.035 114.554 -0.114 0.000 2.803 8 T HA -0.240 4.113 4.350 0.005 0.000 0.269 8 T C 1.712 176.348 174.700 -0.107 0.000 1.052 8 T CA 1.346 63.383 62.100 -0.105 0.000 1.136 8 T CB -0.944 67.920 68.868 -0.006 0.000 0.864 8 T HN 0.331 nan 8.240 nan 0.000 0.467 9 A N 2.173 124.950 122.820 -0.071 0.000 1.933 9 A HA -0.090 4.234 4.320 0.005 0.000 0.218 9 A C 2.134 179.664 177.584 -0.090 0.000 1.175 9 A CA 1.738 53.738 52.037 -0.061 0.000 0.628 9 A CB -0.745 18.235 19.000 -0.033 0.000 0.814 9 A HN 0.494 nan 8.150 nan 0.000 0.444 10 D N 0.057 120.384 120.400 -0.122 0.000 2.117 10 D HA -0.080 4.563 4.640 0.005 0.000 0.198 10 D C 1.908 178.108 176.300 -0.168 0.000 0.982 10 D CA 0.873 54.792 54.000 -0.136 0.000 0.828 10 D CB -0.359 40.346 40.800 -0.158 0.000 0.967 10 D HN 0.435 nan 8.370 nan 0.000 0.464 11 L N 0.209 121.292 121.223 -0.233 0.000 2.046 11 L HA -0.150 4.193 4.340 0.005 0.000 0.208 11 L C 2.472 179.236 176.870 -0.176 0.000 1.077 11 L CA 0.630 55.309 54.840 -0.270 0.000 0.747 11 L CB -0.359 41.456 42.059 -0.407 0.000 0.896 11 L HN -0.038 nan 8.230 nan 0.000 0.432 12 V N -0.160 119.672 119.914 -0.136 0.000 2.343 12 V HA -0.304 3.819 4.120 0.005 0.000 0.247 12 V C 2.119 178.166 176.094 -0.079 0.000 1.051 12 V CA 1.947 64.192 62.300 -0.092 0.000 1.036 12 V CB -0.522 31.260 31.823 -0.067 0.000 0.654 12 V HN 0.447 nan 8.190 nan 0.000 0.451 13 D N 0.000 120.353 120.400 -0.079 0.000 2.123 13 D HA -0.161 4.482 4.640 0.005 0.000 0.196 13 D C 1.898 178.159 176.300 -0.066 0.000 0.992 13 D CA 1.485 55.447 54.000 -0.064 0.000 0.833 13 D CB -0.305 40.459 40.800 -0.061 0.000 0.954 13 D HN 0.440 nan 8.370 nan 0.000 0.455 14 D N -0.107 120.243 120.400 -0.084 0.000 2.137 14 D HA 0.003 4.646 4.640 0.005 0.000 0.202 14 D C 2.335 178.592 176.300 -0.071 0.000 0.970 14 D CA 0.297 54.250 54.000 -0.078 0.000 0.837 14 D CB -0.129 40.613 40.800 -0.097 0.000 0.981 14 D HN 0.256 nan 8.370 nan 0.000 0.475 15 I N 0.225 120.745 120.570 -0.082 0.000 2.286 15 I HA 0.041 4.214 4.170 0.005 0.000 0.245 15 I C 1.444 177.530 176.117 -0.052 0.000 1.104 15 I CA 0.884 62.142 61.300 -0.069 0.000 1.397 15 I CB -0.293 37.658 38.000 -0.081 0.000 1.072 15 I HN 0.097 nan 8.210 nan 0.000 0.417 16 G N 0.124 108.894 108.800 -0.050 0.000 2.498 16 G HA2 -0.133 3.830 3.960 0.005 0.000 0.651 16 G HA3 -0.133 3.830 3.960 0.005 0.000 0.651 16 G C -2.314 172.565 174.900 -0.035 0.000 1.284 16 G CA -0.484 44.593 45.100 -0.039 0.000 0.950 16 G HN -0.058 nan 8.290 nan 0.000 0.511 17 P HA 0.037 nan 4.420 nan 0.000 0.218 17 P C 0.825 178.110 177.300 -0.025 0.000 1.146 17 P CA 1.623 64.708 63.100 -0.024 0.000 0.813 17 P CB 0.077 31.766 31.700 -0.019 0.000 0.778 18 D N -1.114 119.270 120.400 -0.027 0.000 2.325 18 D HA 0.035 4.678 4.640 0.005 0.000 0.225 18 D C 0.413 176.693 176.300 -0.034 0.000 1.096 18 D CA -0.061 53.922 54.000 -0.027 0.000 0.844 18 D CB -0.077 40.708 40.800 -0.024 0.000 0.925 18 D HN 0.028 nan 8.370 nan 0.000 0.513 19 V N 1.243 121.134 119.914 -0.039 0.000 2.788 19 V HA -0.072 4.051 4.120 0.005 0.000 0.307 19 V C 0.509 176.575 176.094 -0.048 0.000 1.069 19 V CA 0.054 62.325 62.300 -0.048 0.000 1.173 19 V CB 0.491 32.281 31.823 -0.055 0.000 0.925 19 V HN 0.020 nan 8.190 nan 0.000 0.492 20 R N 4.548 125.014 120.500 -0.058 0.000 2.593 20 R HA 0.278 4.621 4.340 0.005 0.000 0.282 20 R C -0.253 176.002 176.300 -0.074 0.000 1.300 20 R CA 0.068 56.123 56.100 -0.074 0.000 1.221 20 R CB 0.699 30.938 30.300 -0.101 0.000 1.157 20 R HN 0.710 nan 8.270 nan 0.000 0.555 21 S N 2.174 117.845 115.700 -0.047 0.000 2.437 21 S HA 0.141 4.614 4.470 0.005 0.000 0.305 21 S C -0.118 174.485 174.600 0.006 0.000 1.109 21 S CA -0.702 57.487 58.200 -0.018 0.000 1.099 21 S CB 0.875 64.070 63.200 -0.007 0.000 1.004 21 S HN 0.683 nan 8.310 nan 0.000 0.475 22 C N 4.824 124.153 119.300 0.049 0.000 2.629 22 C HA 0.328 4.791 4.460 0.005 0.000 0.410 22 C C 1.143 176.209 174.990 0.126 0.000 1.339 22 C CA -0.283 58.807 59.018 0.120 0.000 1.810 22 C CB -0.974 26.934 27.740 0.280 0.000 2.549 22 C HN 0.945 nan 8.230 nan 0.000 0.589 23 D N 2.869 123.325 120.400 0.095 0.000 2.333 23 D HA 0.050 4.694 4.640 0.005 0.000 0.208 23 D C 0.482 176.821 176.300 0.066 0.000 0.984 23 D CA 0.304 54.345 54.000 0.068 0.000 0.873 23 D CB -0.118 40.706 40.800 0.039 0.000 0.935 23 D HN 0.497 nan 8.370 nan 0.000 0.521 24 L N 2.477 123.748 121.223 0.081 0.000 2.513 24 L HA 0.017 4.360 4.340 0.005 0.000 0.272 24 L C 0.028 176.870 176.870 -0.047 0.000 1.187 24 L CA 0.106 54.928 54.840 -0.030 0.000 0.895 24 L CB 0.373 42.370 42.059 -0.104 0.000 1.147 24 L HN -0.139 nan 8.230 nan 0.000 0.483 25 Q N 5.543 125.280 119.800 -0.105 0.000 2.295 25 Q HA 0.272 4.615 4.340 0.005 0.000 0.259 25 Q C -0.979 174.935 176.000 -0.143 0.000 0.976 25 Q CA 0.295 56.076 55.803 -0.037 0.000 0.923 25 Q CB 0.738 29.466 28.738 -0.016 0.000 1.185 25 Q HN 0.474 nan 8.270 nan 0.000 0.410 26 F N 0.813 120.810 119.950 0.079 0.000 2.523 26 F HA 0.476 5.010 4.527 0.011 0.000 0.329 26 F C 0.829 176.658 175.800 0.049 0.000 1.061 26 F CA -0.877 57.181 58.000 0.096 0.000 0.967 26 F CB 1.524 40.597 39.000 0.121 0.000 1.218 26 F HN 0.204 nan 8.300 nan 0.000 0.480 27 R N 1.100 121.758 120.500 0.264 0.000 2.486 27 R HA 0.372 4.715 4.340 0.005 0.000 0.286 27 R C -0.768 175.467 176.300 -0.107 0.000 0.999 27 R CA -0.974 55.110 56.100 -0.026 0.000 0.993 27 R CB 1.196 31.379 30.300 -0.195 0.000 1.084 27 R HN 0.531 nan 8.270 nan 0.000 0.487 28 Q N 1.726 121.366 119.800 -0.266 0.000 2.230 28 Q HA 0.219 4.562 4.340 0.005 0.000 0.253 28 Q C -0.268 175.470 176.000 -0.436 0.000 0.919 28 Q CA 0.080 55.782 55.803 -0.167 0.000 0.908 28 Q CB 1.325 30.021 28.738 -0.071 0.000 1.245 28 Q HN 0.614 nan 8.270 nan 0.000 0.437 29 F N -0.799 119.182 119.950 0.052 0.000 2.815 29 F HA 0.220 4.749 4.527 0.003 0.000 0.328 29 F C 1.265 177.073 175.800 0.013 0.000 0.982 29 F CA -0.171 57.846 58.000 0.028 0.000 1.154 29 F CB 0.562 39.574 39.000 0.020 0.000 0.980 29 F HN 0.608 nan 8.300 nan 0.000 0.603 30 G N -0.313 108.595 108.800 0.179 0.000 2.616 30 G HA2 0.374 4.337 3.960 0.005 0.000 0.268 30 G HA3 0.374 4.337 3.960 0.005 0.000 0.268 30 G C 1.200 176.135 174.900 0.059 0.000 1.213 30 G CA 0.025 45.182 45.100 0.096 0.000 0.926 30 G HN 0.258 nan 8.290 nan 0.000 0.523 31 G N -1.136 107.685 108.800 0.036 0.000 2.534 31 G HA2 0.009 3.972 3.960 0.005 0.000 0.217 31 G HA3 0.009 3.972 3.960 0.005 0.000 0.217 31 G C 0.897 175.807 174.900 0.017 0.000 1.128 31 G CA 0.028 45.141 45.100 0.022 0.000 0.784 31 G HN 0.459 nan 8.290 nan 0.000 0.542 32 R N 0.177 120.693 120.500 0.026 0.000 2.445 32 R HA 0.339 4.683 4.340 0.005 0.000 0.308 32 R C 0.830 177.159 176.300 0.048 0.000 0.961 32 R CA 0.158 56.272 56.100 0.023 0.000 0.862 32 R CB 1.687 32.005 30.300 0.030 0.000 1.144 32 R HN 0.198 nan 8.270 nan 0.000 0.447 33 S N 1.732 117.429 115.700 -0.005 0.000 2.524 33 S HA 0.022 4.495 4.470 0.005 0.000 0.216 33 S C 0.357 174.905 174.600 -0.088 0.000 0.987 33 S CA -0.058 58.134 58.200 -0.013 0.000 0.909 33 S CB 0.349 63.530 63.200 -0.032 0.000 0.781 33 S HN 0.583 nan 8.310 nan 0.000 0.521 34 Q N 0.438 120.116 119.800 -0.205 0.000 2.356 34 Q HA 0.715 5.058 4.340 0.005 0.000 0.270 34 Q C -1.328 174.448 176.000 -0.373 0.000 1.058 34 Q CA -0.976 54.479 55.803 -0.580 0.000 0.802 34 Q CB 2.291 30.263 28.738 -1.277 0.000 1.303 34 Q HN 0.529 nan 8.270 nan 0.000 0.444 35 F N -0.869 118.881 119.950 -0.333 0.000 2.741 35 F HA 0.919 5.449 4.527 0.004 0.000 0.311 35 F C -1.959 173.917 175.800 0.128 0.000 1.149 35 F CA -1.136 56.810 58.000 -0.090 0.000 0.930 35 F CB 0.945 39.915 39.000 -0.050 0.000 1.312 35 F HN 0.606 nan 8.300 nan 0.000 0.450 36 A N 0.862 123.897 122.820 0.358 0.000 2.577 36 A HA 0.939 5.263 4.320 0.005 0.000 0.297 36 A C -0.694 176.899 177.584 0.016 0.000 1.060 36 A CA -0.157 51.915 52.037 0.058 0.000 0.697 36 A CB 1.199 20.073 19.000 -0.210 0.000 1.281 36 A HN 2.481 nan 8.150 nan 0.000 0.402 37 G N 0.635 109.391 108.800 -0.073 0.000 2.356 37 G HA2 0.656 4.619 3.960 0.005 0.000 0.294 37 G HA3 0.656 4.619 3.960 0.005 0.000 0.294 37 G C -3.540 171.340 174.900 -0.034 0.000 1.423 37 G CA -0.534 44.535 45.100 -0.053 0.000 0.806 37 G HN 0.649 nan 8.290 nan 0.000 0.527 38 P HA 0.307 nan 4.420 nan 0.000 0.271 38 P C -0.064 177.268 177.300 0.053 0.000 1.216 38 P CA 0.063 63.160 63.100 -0.006 0.000 0.771 38 P CB 1.061 32.736 31.700 -0.041 0.000 0.864 39 I N 2.087 122.719 120.570 0.103 0.000 2.474 39 I HA 0.120 4.293 4.170 0.005 0.000 0.287 39 I C 0.968 177.185 176.117 0.166 0.000 1.048 39 I CA 0.490 61.889 61.300 0.165 0.000 1.383 39 I CB 0.515 38.638 38.000 0.206 0.000 1.412 39 I HN 0.308 nan 8.210 nan 0.000 0.531 40 S N 2.927 118.758 115.700 0.218 0.000 2.568 40 S HA 0.729 5.202 4.470 0.005 0.000 0.293 40 S C -0.358 174.324 174.600 0.138 0.000 1.089 40 S CA -0.680 57.646 58.200 0.211 0.000 0.945 40 S CB 2.190 65.614 63.200 0.372 0.000 1.077 40 S HN 0.758 nan 8.310 nan 0.000 0.485 41 T N -1.391 113.221 114.554 0.096 0.000 2.896 41 T HA 0.845 5.199 4.350 0.005 0.000 0.297 41 T C -1.294 173.422 174.700 0.026 0.000 1.108 41 T CA -0.706 61.426 62.100 0.052 0.000 1.004 41 T CB 1.356 70.269 68.868 0.075 0.000 1.159 41 T HN 0.377 nan 8.240 nan 0.000 0.499 42 V N 1.258 121.175 119.914 0.005 0.000 2.752 42 V HA 0.620 4.743 4.120 0.005 0.000 0.302 42 V C -0.602 175.503 176.094 0.018 0.000 1.133 42 V CA -0.927 61.374 62.300 0.001 0.000 0.919 42 V CB 2.126 33.927 31.823 -0.036 0.000 1.026 42 V HN 1.074 nan 8.190 nan 0.000 0.429 43 R N 3.834 124.356 120.500 0.037 0.000 2.387 43 R HA 0.854 5.197 4.340 0.005 0.000 0.314 43 R C -0.584 175.753 176.300 0.062 0.000 0.958 43 R CA -0.096 56.040 56.100 0.061 0.000 0.846 43 R CB 1.415 31.757 30.300 0.071 0.000 1.147 43 R HN 1.006 nan 8.270 nan 0.000 0.447 44 C N 1.280 120.630 119.300 0.082 0.000 3.336 44 C HA 0.723 5.186 4.460 0.005 0.000 0.339 44 C C -1.482 173.616 174.990 0.180 0.000 1.468 44 C CA -1.247 57.828 59.018 0.096 0.000 1.287 44 C CB 1.320 29.082 27.740 0.037 0.000 1.682 44 C HN 0.824 nan 8.230 nan 0.000 0.451 45 F N 1.893 121.839 119.950 -0.006 0.000 2.745 45 F HA 0.483 5.012 4.527 0.003 0.000 0.343 45 F C 0.623 176.420 175.800 -0.006 0.000 1.196 45 F CA -0.038 57.957 58.000 -0.007 0.000 1.021 45 F CB 1.039 40.036 39.000 -0.006 0.000 1.297 45 F HN 0.951 nan 8.300 nan 0.000 0.486 46 Q N 2.499 121.984 119.800 -0.526 0.000 2.461 46 Q HA -0.269 4.074 4.340 0.005 0.000 0.273 46 Q C -0.960 174.944 176.000 -0.160 0.000 1.163 46 Q CA 1.592 57.159 55.803 -0.393 0.000 0.929 46 Q CB -0.963 27.456 28.738 -0.533 0.000 1.334 46 Q HN 0.690 nan 8.270 nan 0.000 0.499 47 D N -0.332 120.009 120.400 -0.098 0.000 2.964 47 D HA 0.215 4.858 4.640 0.005 0.000 0.234 47 D C -0.393 175.875 176.300 -0.055 0.000 1.223 47 D CA -0.456 53.515 54.000 -0.048 0.000 0.889 47 D CB 0.907 41.706 40.800 -0.000 0.000 1.609 47 D HN 0.184 nan 8.370 nan 0.000 0.523 48 N N 1.969 120.633 118.700 -0.061 0.000 2.241 48 N HA 0.172 4.915 4.740 0.005 0.000 0.238 48 N C 0.770 176.241 175.510 -0.065 0.000 1.244 48 N CA -0.159 52.848 53.050 -0.071 0.000 0.880 48 N CB 0.641 39.073 38.487 -0.091 0.000 1.179 48 N HN 0.238 nan 8.380 nan 0.000 0.513 49 A N 0.582 123.374 122.820 -0.047 0.000 1.898 49 A HA -0.004 4.319 4.320 0.005 0.000 0.216 49 A C 1.954 179.513 177.584 -0.043 0.000 1.181 49 A CA 1.034 53.047 52.037 -0.041 0.000 0.620 49 A CB -0.514 18.470 19.000 -0.027 0.000 0.819 49 A HN 0.265 nan 8.150 nan 0.000 0.442 50 L N 0.201 121.402 121.223 -0.037 0.000 2.005 50 L HA -0.116 4.227 4.340 0.005 0.000 0.207 50 L C 2.328 179.162 176.870 -0.061 0.000 1.072 50 L CA 2.323 57.142 54.840 -0.035 0.000 0.744 50 L CB -0.800 41.247 42.059 -0.020 0.000 0.895 50 L HN 0.492 nan 8.230 nan 0.000 0.433 51 L N -1.460 119.714 121.223 -0.082 0.000 2.131 51 L HA -0.123 4.220 4.340 0.005 0.000 0.210 51 L C 2.366 179.135 176.870 -0.168 0.000 1.092 51 L CA 2.070 56.830 54.840 -0.134 0.000 0.759 51 L CB -1.382 40.592 42.059 -0.143 0.000 0.903 51 L HN 0.262 nan 8.230 nan 0.000 0.435 52 K N 0.675 120.999 120.400 -0.127 0.000 2.097 52 K HA -0.142 4.181 4.320 0.005 0.000 0.205 52 K C 2.287 178.827 176.600 -0.101 0.000 1.050 52 K CA 1.399 57.611 56.287 -0.125 0.000 0.938 52 K CB -0.156 32.289 32.500 -0.091 0.000 0.718 52 K HN 0.660 nan 8.250 nan 0.000 0.442 53 S N -0.072 115.586 115.700 -0.070 0.000 2.382 53 S HA -0.105 4.368 4.470 0.005 0.000 0.228 53 S C 2.011 176.591 174.600 -0.032 0.000 1.027 53 S CA 1.253 59.430 58.200 -0.038 0.000 0.991 53 S CB -0.523 62.664 63.200 -0.022 0.000 0.823 53 S HN 0.108 nan 8.310 nan 0.000 0.469 54 V N 2.242 122.116 119.914 -0.066 0.000 2.307 54 V HA -0.056 4.067 4.120 0.005 0.000 0.245 54 V C 2.462 178.502 176.094 -0.089 0.000 1.045 54 V CA 1.686 63.955 62.300 -0.052 0.000 1.024 54 V CB -0.814 30.942 31.823 -0.111 0.000 0.651 54 V HN 0.488 nan 8.190 nan 0.000 0.449 55 L N -0.123 120.921 121.223 -0.298 0.000 2.551 55 L HA -0.054 4.289 4.340 0.005 0.000 0.228 55 L C 2.258 179.090 176.870 -0.063 0.000 1.153 55 L CA 0.691 55.256 54.840 -0.457 0.000 0.851 55 L CB -0.435 41.282 42.059 -0.570 0.000 0.959 55 L HN 0.272 nan 8.230 nan 0.000 0.451 56 S N -1.073 114.625 115.700 -0.004 0.000 2.522 56 S HA -0.009 4.464 4.470 0.005 0.000 0.227 56 S C 0.730 175.397 174.600 0.113 0.000 0.986 56 S CA 0.455 58.681 58.200 0.044 0.000 0.929 56 S CB -0.072 63.135 63.200 0.013 0.000 0.769 56 S HN 0.457 nan 8.310 nan 0.000 0.529 57 Q N 1.493 121.406 119.800 0.187 0.000 2.256 57 Q HA 0.317 4.660 4.340 0.005 0.000 0.254 57 Q C -2.681 173.464 176.000 0.241 0.000 0.916 57 Q CA -2.305 53.610 55.803 0.187 0.000 0.932 57 Q CB 0.649 29.491 28.738 0.174 0.000 1.207 57 Q HN 0.062 nan 8.270 nan 0.000 0.426 58 P HA -0.071 nan 4.420 nan 0.000 0.266 58 P C -0.885 176.328 177.300 -0.146 0.000 1.193 58 P CA 0.301 63.405 63.100 0.006 0.000 0.770 58 P CB 0.716 32.406 31.700 -0.017 0.000 0.836 59 S N 1.561 117.033 115.700 -0.381 0.000 2.541 59 S HA 0.638 5.111 4.470 0.005 0.000 0.280 59 S C -0.573 173.746 174.600 -0.468 0.000 1.112 59 S CA -0.699 57.092 58.200 -0.682 0.000 0.925 59 S CB 0.897 63.017 63.200 -1.800 0.000 1.067 59 S HN 0.351 nan 8.310 nan 0.000 0.479 60 A N 2.704 125.310 122.820 -0.357 0.000 3.077 60 A HA 0.542 4.866 4.320 0.005 0.000 0.255 60 A C 1.308 178.755 177.584 -0.228 0.000 1.728 60 A CA 0.094 51.994 52.037 -0.227 0.000 1.383 60 A CB -1.729 17.178 19.000 -0.155 0.000 1.097 60 A HN 2.145 nan 8.150 nan 0.000 0.634 61 G N 0.264 108.906 108.800 -0.263 0.000 2.225 61 G HA2 -0.024 3.939 3.960 0.005 0.000 0.264 61 G HA3 -0.024 3.939 3.960 0.005 0.000 0.264 61 G C 0.659 175.437 174.900 -0.203 0.000 1.060 61 G CA 0.288 45.278 45.100 -0.183 0.000 0.833 61 G HN 1.490 nan 8.290 nan 0.000 0.498 62 G N -1.720 106.828 108.800 -0.420 0.000 2.634 62 G HA2 0.605 4.568 3.960 0.005 0.000 0.255 62 G HA3 0.605 4.568 3.960 0.005 0.000 0.255 62 G C -0.176 174.767 174.900 0.072 0.000 1.205 62 G CA 0.061 44.960 45.100 -0.335 0.000 0.884 62 G HN 1.020 nan 8.290 nan 0.000 0.549 63 V N 0.935 120.987 119.914 0.230 0.000 2.487 63 V HA 0.348 4.471 4.120 0.005 0.000 0.298 63 V C -0.569 175.725 176.094 0.334 0.000 1.028 63 V CA -0.672 61.786 62.300 0.263 0.000 0.860 63 V CB 1.466 33.433 31.823 0.240 0.000 0.991 63 V HN 0.638 nan 8.190 nan 0.000 0.427 64 L N 6.899 128.229 121.223 0.179 0.000 2.272 64 L HA 0.644 4.987 4.340 0.005 0.000 0.289 64 L C -0.422 176.397 176.870 -0.086 0.000 1.032 64 L CA 0.130 54.963 54.840 -0.011 0.000 0.810 64 L CB 1.628 43.455 42.059 -0.386 0.000 1.205 64 L HN 0.436 nan 8.230 nan 0.000 0.422 65 V N 7.199 127.069 119.914 -0.074 0.000 2.350 65 V HA 0.406 4.530 4.120 0.005 0.000 0.276 65 V C 0.168 176.193 176.094 -0.115 0.000 1.028 65 V CA -0.294 61.901 62.300 -0.174 0.000 0.860 65 V CB 1.126 32.779 31.823 -0.282 0.000 0.990 65 V HN 0.588 nan 8.190 nan 0.000 0.453 66 I N 4.102 124.610 120.570 -0.103 0.000 2.355 66 I HA 0.339 4.512 4.170 0.005 0.000 0.288 66 I C -0.431 175.707 176.117 0.035 0.000 0.999 66 I CA -0.343 60.930 61.300 -0.044 0.000 1.163 66 I CB 1.589 39.549 38.000 -0.066 0.000 1.316 66 I HN 0.502 nan 8.210 nan 0.000 0.454 67 D N 5.600 126.042 120.400 0.071 0.000 2.428 67 D HA 0.284 4.927 4.640 0.005 0.000 0.221 67 D C 0.754 177.144 176.300 0.150 0.000 1.123 67 D CA -0.308 53.796 54.000 0.174 0.000 0.869 67 D CB 1.337 42.239 40.800 0.170 0.000 1.032 67 D HN 0.670 nan 8.370 nan 0.000 0.506 68 G N 2.515 111.383 108.800 0.113 0.000 3.707 68 G HA2 0.420 4.383 3.960 0.005 0.000 0.286 68 G HA3 0.420 4.383 3.960 0.005 0.000 0.286 68 G C 0.911 175.846 174.900 0.059 0.000 1.112 68 G CA 0.022 45.150 45.100 0.048 0.000 0.861 68 G HN 0.909 nan 8.290 nan 0.000 0.534 69 A N -0.957 121.934 122.820 0.118 0.000 2.861 69 A HA 0.113 4.436 4.320 0.005 0.000 0.261 69 A C 2.115 179.580 177.584 -0.200 0.000 1.351 69 A CA 1.688 53.787 52.037 0.103 0.000 0.904 69 A CB -1.553 17.632 19.000 0.308 0.000 1.076 69 A HN 2.344 nan 8.150 nan 0.000 0.729 70 G N -1.697 106.687 108.800 -0.693 0.000 2.166 70 G HA2 -0.038 3.926 3.960 0.005 0.000 0.260 70 G HA3 -0.038 3.926 3.960 0.005 0.000 0.260 70 G C 0.550 175.303 174.900 -0.246 0.000 0.986 70 G CA 1.413 46.079 45.100 -0.723 0.000 0.683 70 G HN 2.392 nan 8.290 nan 0.000 0.527 71 S N -0.728 114.879 115.700 -0.154 0.000 2.549 71 S HA 0.431 4.904 4.470 0.005 0.000 0.286 71 S C 1.393 175.937 174.600 -0.092 0.000 1.314 71 S CA -0.105 58.039 58.200 -0.094 0.000 1.062 71 S CB 0.378 63.461 63.200 -0.195 0.000 0.865 71 S HN 0.493 nan 8.310 nan 0.000 0.498 72 L N 4.229 125.431 121.223 -0.034 0.000 2.818 72 L HA 0.237 4.580 4.340 0.005 0.000 0.243 72 L C 1.448 178.313 176.870 -0.008 0.000 1.185 72 L CA -0.079 54.745 54.840 -0.028 0.000 0.988 72 L CB -0.316 41.739 42.059 -0.006 0.000 1.292 72 L HN 0.800 nan 8.230 nan 0.000 0.519 73 H N 0.479 119.481 119.070 -0.113 0.000 2.448 73 H HA 0.036 4.596 4.556 0.006 0.000 0.292 73 H C 0.886 176.141 175.328 -0.123 0.000 1.035 73 H CA 1.229 57.213 56.048 -0.106 0.000 1.349 73 H CB 0.519 30.215 29.762 -0.110 0.000 1.425 73 H HN 0.297 nan 8.280 nan 0.000 0.539 74 T N -2.351 112.104 114.554 -0.165 0.000 2.896 74 T HA 0.709 5.062 4.350 0.005 0.000 0.297 74 T C -0.708 173.889 174.700 -0.171 0.000 1.108 74 T CA -0.602 61.377 62.100 -0.202 0.000 1.004 74 T CB 1.756 70.519 68.868 -0.175 0.000 1.159 74 T HN 0.297 nan 8.240 nan 0.000 0.499 75 A N 2.264 124.987 122.820 -0.162 0.000 2.302 75 A HA 0.611 4.934 4.320 0.005 0.000 0.295 75 A C 1.147 178.643 177.584 -0.147 0.000 1.235 75 A CA -0.805 51.138 52.037 -0.157 0.000 0.876 75 A CB -0.347 18.562 19.000 -0.152 0.000 1.133 75 A HN 0.923 nan 8.150 nan 0.000 0.533 76 L N 2.685 123.821 121.223 -0.146 0.000 2.209 76 L HA 0.063 4.406 4.340 0.005 0.000 0.207 76 L C -0.127 176.664 176.870 -0.133 0.000 1.094 76 L CA 0.716 55.476 54.840 -0.133 0.000 0.790 76 L CB -0.006 41.981 42.059 -0.120 0.000 0.932 76 L HN 0.482 nan 8.230 nan 0.000 0.447 77 V N -0.792 119.034 119.914 -0.147 0.000 2.686 77 V HA 0.715 4.838 4.120 0.005 0.000 0.306 77 V C 0.151 176.154 176.094 -0.152 0.000 1.065 77 V CA -0.571 61.640 62.300 -0.147 0.000 0.894 77 V CB 1.601 33.332 31.823 -0.154 0.000 1.004 77 V HN 0.152 nan 8.190 nan 0.000 0.424 78 G N 1.807 110.531 108.800 -0.128 0.000 3.211 78 G HA2 0.504 4.467 3.960 0.005 0.000 0.262 78 G HA3 0.504 4.467 3.960 0.005 0.000 0.262 78 G C 0.243 175.087 174.900 -0.093 0.000 1.352 78 G CA 0.251 45.282 45.100 -0.115 0.000 1.004 78 G HN 0.666 nan 8.290 nan 0.000 0.559 79 D N -0.987 119.369 120.400 -0.073 0.000 2.264 79 D HA -0.104 4.539 4.640 0.005 0.000 0.208 79 D C 2.144 178.412 176.300 -0.054 0.000 0.966 79 D CA 0.946 54.913 54.000 -0.056 0.000 0.864 79 D CB -0.208 40.568 40.800 -0.040 0.000 0.933 79 D HN 0.087 nan 8.370 nan 0.000 0.499 80 V N 0.799 120.678 119.914 -0.059 0.000 2.283 80 V HA -0.140 3.984 4.120 0.005 0.000 0.243 80 V C 2.665 178.720 176.094 -0.066 0.000 1.039 80 V CA 1.208 63.475 62.300 -0.055 0.000 1.016 80 V CB -0.365 31.426 31.823 -0.054 0.000 0.650 80 V HN 0.194 nan 8.190 nan 0.000 0.449 81 I N 0.336 120.855 120.570 -0.085 0.000 2.439 81 I HA -0.155 4.018 4.170 0.005 0.000 0.251 81 I C 2.610 178.658 176.117 -0.115 0.000 1.139 81 I CA 1.163 62.398 61.300 -0.107 0.000 1.438 81 I CB -0.511 37.412 38.000 -0.128 0.000 1.085 81 I HN 0.279 nan 8.210 nan 0.000 0.427 82 A N 0.759 123.519 122.820 -0.100 0.000 1.902 82 A HA -0.254 4.070 4.320 0.005 0.000 0.217 82 A C 2.229 179.775 177.584 -0.063 0.000 1.181 82 A CA 2.019 54.002 52.037 -0.091 0.000 0.623 82 A CB -0.484 18.472 19.000 -0.074 0.000 0.818 82 A HN 0.397 nan 8.150 nan 0.000 0.443 83 E N -0.057 120.113 120.200 -0.048 0.000 2.072 83 E HA -0.161 4.193 4.350 0.005 0.000 0.191 83 E C 1.769 178.356 176.600 -0.021 0.000 0.985 83 E CA 1.306 57.689 56.400 -0.028 0.000 0.801 83 E CB -0.499 29.186 29.700 -0.025 0.000 0.750 83 E HN 0.404 nan 8.360 nan 0.000 0.452 84 L N 0.564 121.765 121.223 -0.036 0.000 1.989 84 L HA -0.086 4.257 4.340 0.005 0.000 0.211 84 L C 2.298 179.167 176.870 -0.003 0.000 1.071 84 L CA 2.601 57.426 54.840 -0.026 0.000 0.749 84 L CB -1.275 40.752 42.059 -0.053 0.000 0.890 84 L HN 0.175 nan 8.230 nan 0.000 0.431 85 A N -0.274 122.513 122.820 -0.055 0.000 1.892 85 A HA -0.294 4.029 4.320 0.005 0.000 0.218 85 A C 2.583 180.253 177.584 0.144 0.000 1.188 85 A CA 2.113 54.131 52.037 -0.031 0.000 0.631 85 A CB -0.806 18.083 19.000 -0.186 0.000 0.822 85 A HN 0.563 nan 8.150 nan 0.000 0.447 86 R N 0.222 120.756 120.500 0.056 0.000 2.081 86 R HA -0.152 4.191 4.340 0.005 0.000 0.235 86 R C 2.460 178.798 176.300 0.063 0.000 1.131 86 R CA 2.123 58.256 56.100 0.055 0.000 0.960 86 R CB -0.391 29.918 30.300 0.014 0.000 0.856 86 R HN 0.658 nan 8.270 nan 0.000 0.436 87 S N -0.579 115.152 115.700 0.052 0.000 2.442 87 S HA -0.103 4.370 4.470 0.005 0.000 0.236 87 S C 1.663 176.301 174.600 0.063 0.000 1.007 87 S CA 1.472 59.698 58.200 0.043 0.000 0.965 87 S CB -0.312 62.904 63.200 0.028 0.000 0.773 87 S HN 0.557 nan 8.310 nan 0.000 0.504 88 T N -3.543 111.086 114.554 0.125 0.000 3.105 88 T HA 0.588 4.942 4.350 0.005 0.000 0.253 88 T C 1.409 176.152 174.700 0.072 0.000 1.047 88 T CA 0.394 62.578 62.100 0.139 0.000 0.944 88 T CB 0.175 69.190 68.868 0.247 0.000 1.016 88 T HN 1.120 nan 8.240 nan 0.000 0.544 89 G N 0.614 109.448 108.800 0.058 0.000 2.179 89 G HA2 -0.188 3.775 3.960 0.005 0.000 0.220 89 G HA3 -0.188 3.775 3.960 0.005 0.000 0.220 89 G C -0.192 174.642 174.900 -0.110 0.000 0.990 89 G CA -0.586 44.478 45.100 -0.061 0.000 0.646 89 G HN 0.523 nan 8.290 nan 0.000 0.517 90 W N 0.532 121.792 121.300 -0.067 0.000 2.210 90 W HA 0.559 5.223 4.660 0.006 0.000 0.330 90 W C 1.483 177.924 176.519 -0.130 0.000 1.334 90 W CA 0.696 57.983 57.345 -0.097 0.000 1.227 90 W CB 0.963 30.356 29.460 -0.112 0.000 1.178 90 W HN 0.037 nan 8.180 nan 0.000 0.560 91 T N 1.142 115.712 114.554 0.026 0.000 3.051 91 T HA 0.324 4.677 4.350 0.005 0.000 0.255 91 T C 0.436 174.921 174.700 -0.359 0.000 1.085 91 T CA 0.828 62.883 62.100 -0.074 0.000 1.109 91 T CB -0.277 68.591 68.868 0.001 0.000 0.921 91 T HN 0.532 nan 8.240 nan 0.000 0.488 92 G N 0.439 108.922 108.800 -0.528 0.000 2.703 92 G HA2 0.580 4.544 3.960 0.005 0.000 0.294 92 G HA3 0.580 4.544 3.960 0.005 0.000 0.294 92 G C -2.118 172.403 174.900 -0.633 0.000 1.451 92 G CA -0.755 43.600 45.100 -1.241 0.000 0.869 92 G HN 0.311 nan 8.290 nan 0.000 0.516 93 L N 1.306 122.218 121.223 -0.518 0.000 2.381 93 L HA 0.569 4.913 4.340 0.005 0.000 0.274 93 L C -0.591 176.171 176.870 -0.179 0.000 0.988 93 L CA -0.734 53.946 54.840 -0.267 0.000 0.824 93 L CB 2.288 44.215 42.059 -0.220 0.000 1.263 93 L HN 0.341 nan 8.230 nan 0.000 0.410 94 I N 4.078 124.550 120.570 -0.163 0.000 2.359 94 I HA 0.297 4.471 4.170 0.005 0.000 0.284 94 I C -0.525 175.489 176.117 -0.171 0.000 1.018 94 I CA -0.679 60.477 61.300 -0.240 0.000 1.173 94 I CB 1.814 39.601 38.000 -0.356 0.000 1.326 94 I HN 0.229 nan 8.210 nan 0.000 0.462 95 V N 5.671 125.552 119.914 -0.055 0.000 2.311 95 V HA 0.143 4.266 4.120 0.005 0.000 0.275 95 V C 0.464 176.740 176.094 0.303 0.000 1.022 95 V CA -0.570 61.771 62.300 0.069 0.000 0.830 95 V CB 0.876 32.709 31.823 0.017 0.000 1.012 95 V HN 0.672 nan 8.190 nan 0.000 0.452 96 H N 4.591 123.763 119.070 0.172 0.000 2.923 96 H HA 0.542 5.099 4.556 0.002 0.000 0.251 96 H C 0.551 175.942 175.328 0.105 0.000 1.741 96 H CA 0.587 56.766 56.048 0.217 0.000 1.387 96 H CB 0.052 29.911 29.762 0.162 0.000 1.740 96 H HN 0.893 nan 8.280 nan 0.000 0.544 97 G N 1.264 110.078 108.800 0.023 0.000 2.441 97 G HA2 0.403 4.366 3.960 0.005 0.000 0.225 97 G HA3 0.403 4.366 3.960 0.005 0.000 0.225 97 G C -1.773 173.105 174.900 -0.037 0.000 1.200 97 G CA -0.114 44.937 45.100 -0.082 0.000 0.947 97 G HN 0.580 nan 8.290 nan 0.000 0.484 98 A N -1.164 121.603 122.820 -0.088 0.000 2.350 98 A HA 1.017 5.340 4.320 0.005 0.000 0.318 98 A C 0.015 177.488 177.584 -0.185 0.000 1.132 98 A CA 0.009 51.974 52.037 -0.120 0.000 0.811 98 A CB 1.541 20.472 19.000 -0.114 0.000 1.313 98 A HN 2.249 nan 8.150 nan 0.000 0.454 99 V N -1.545 118.195 119.914 -0.290 0.000 3.164 99 V HA 0.959 5.082 4.120 0.005 0.000 0.313 99 V C -0.452 175.467 176.094 -0.292 0.000 1.188 99 V CA -0.819 61.284 62.300 -0.328 0.000 1.058 99 V CB 1.643 33.168 31.823 -0.495 0.000 1.110 99 V HN 1.416 nan 8.190 nan 0.000 0.453 100 R N -1.154 119.203 120.500 -0.237 0.000 2.869 100 R HA 0.535 4.878 4.340 0.005 0.000 0.263 100 R C -1.035 175.181 176.300 -0.139 0.000 1.066 100 R CA 0.035 56.033 56.100 -0.169 0.000 0.960 100 R CB 1.421 31.644 30.300 -0.129 0.000 1.221 100 R HN 0.777 nan 8.270 nan 0.000 0.474 101 D N -0.424 119.922 120.400 -0.089 0.000 2.800 101 D HA -0.214 4.429 4.640 0.005 0.000 0.232 101 D C 1.018 177.298 176.300 -0.033 0.000 1.137 101 D CA 1.077 55.044 54.000 -0.055 0.000 0.718 101 D CB -1.164 39.603 40.800 -0.056 0.000 1.084 101 D HN 0.704 nan 8.370 nan 0.000 0.432 102 A N 0.537 123.343 122.820 -0.024 0.000 1.927 102 A HA -0.081 4.242 4.320 0.005 0.000 0.220 102 A C 2.543 180.186 177.584 0.098 0.000 1.185 102 A CA 2.966 55.048 52.037 0.074 0.000 0.639 102 A CB -0.524 18.573 19.000 0.163 0.000 0.820 102 A HN 0.607 nan 8.150 nan 0.000 0.451 103 A N -0.732 122.122 122.820 0.056 0.000 1.978 103 A HA 0.165 4.488 4.320 0.005 0.000 0.220 103 A C 2.394 179.998 177.584 0.033 0.000 1.170 103 A CA 2.143 54.206 52.037 0.044 0.000 0.636 103 A CB -0.736 18.279 19.000 0.026 0.000 0.810 103 A HN 1.120 nan 8.150 nan 0.000 0.448 104 A N -0.635 122.197 122.820 0.020 0.000 1.984 104 A HA 0.241 4.564 4.320 0.005 0.000 0.214 104 A C 2.023 179.618 177.584 0.017 0.000 1.173 104 A CA 0.778 52.822 52.037 0.011 0.000 0.673 104 A CB -0.406 18.591 19.000 -0.005 0.000 0.830 104 A HN 0.420 nan 8.150 nan 0.000 0.453 105 L N 0.348 121.587 121.223 0.028 0.000 2.079 105 L HA -0.231 4.112 4.340 0.005 0.000 0.210 105 L C 2.705 179.612 176.870 0.061 0.000 1.081 105 L CA 1.752 56.616 54.840 0.040 0.000 0.752 105 L CB -0.578 41.518 42.059 0.061 0.000 0.896 105 L HN 0.567 nan 8.230 nan 0.000 0.433 106 R N 0.409 120.953 120.500 0.074 0.000 2.293 106 R HA -0.056 4.287 4.340 0.005 0.000 0.219 106 R C 1.544 177.864 176.300 0.033 0.000 1.091 106 R CA 1.187 57.322 56.100 0.059 0.000 1.004 106 R CB -0.561 29.771 30.300 0.054 0.000 0.865 106 R HN 0.281 nan 8.270 nan 0.000 0.469 107 G N 1.139 109.954 108.800 0.025 0.000 3.502 107 G HA2 0.280 4.243 3.960 0.005 0.000 0.267 107 G HA3 0.280 4.243 3.960 0.005 0.000 0.267 107 G C 0.056 174.961 174.900 0.009 0.000 1.090 107 G CA -0.489 44.620 45.100 0.014 0.000 0.795 107 G HN 0.107 nan 8.290 nan 0.000 0.535 108 I N 0.636 121.212 120.570 0.010 0.000 2.378 108 I HA 0.168 4.341 4.170 0.005 0.000 0.291 108 I C -0.644 175.473 176.117 0.001 0.000 0.992 108 I CA -0.841 60.460 61.300 0.001 0.000 1.154 108 I CB 2.150 40.146 38.000 -0.006 0.000 1.315 108 I HN -0.130 nan 8.210 nan 0.000 0.448 109 D N 7.705 128.105 120.400 -0.001 0.000 2.662 109 D HA 0.271 4.914 4.640 0.005 0.000 0.228 109 D C -0.600 175.694 176.300 -0.009 0.000 1.090 109 D CA 0.647 54.645 54.000 -0.002 0.000 1.118 109 D CB -0.109 40.691 40.800 0.000 0.000 1.129 109 D HN 0.401 nan 8.370 nan 0.000 0.472 110 I N -0.150 120.410 120.570 -0.017 0.000 2.908 110 I HA 0.470 4.643 4.170 0.005 0.000 0.300 110 I C -0.354 175.727 176.117 -0.059 0.000 1.385 110 I CA -1.010 60.259 61.300 -0.051 0.000 1.004 110 I CB 1.931 39.892 38.000 -0.064 0.000 1.309 110 I HN 0.164 nan 8.210 nan 0.000 0.449 111 G N 6.059 114.767 108.800 -0.154 0.000 2.372 111 G HA2 0.648 4.611 3.960 0.005 0.000 0.283 111 G HA3 0.648 4.611 3.960 0.005 0.000 0.283 111 G C -1.015 173.783 174.900 -0.171 0.000 1.177 111 G CA -0.322 44.733 45.100 -0.075 0.000 0.842 111 G HN 0.493 nan 8.290 nan 0.000 0.503 112 I N 1.458 122.061 120.570 0.056 0.000 2.548 112 I HA 0.325 4.498 4.170 0.005 0.000 0.287 112 I C -0.472 175.773 176.117 0.215 0.000 1.103 112 I CA -0.639 60.704 61.300 0.072 0.000 1.049 112 I CB 2.457 40.508 38.000 0.086 0.000 1.232 112 I HN 0.271 nan 8.210 nan 0.000 0.429 113 K N 4.772 125.268 120.400 0.160 0.000 2.324 113 K HA 0.919 5.243 4.320 0.005 0.000 0.253 113 K C -0.990 175.766 176.600 0.260 0.000 0.932 113 K CA -0.583 55.817 56.287 0.189 0.000 0.799 113 K CB 2.937 35.386 32.500 -0.084 0.000 1.154 113 K HN 0.710 nan 8.250 nan 0.000 0.425 114 A N 2.117 125.283 122.820 0.578 0.000 2.588 114 A HA 0.426 4.749 4.320 0.005 0.000 0.290 114 A C -0.081 177.864 177.584 0.601 0.000 1.136 114 A CA -0.718 51.646 52.037 0.546 0.000 0.681 114 A CB 0.616 19.742 19.000 0.209 0.000 1.282 114 A HN 0.687 nan 8.150 nan 0.000 0.421 115 L N 0.294 121.726 121.223 0.348 0.000 2.446 115 L HA 0.412 4.755 4.340 0.005 0.000 0.219 115 L C 1.203 178.186 176.870 0.188 0.000 1.116 115 L CA 1.075 56.023 54.840 0.180 0.000 0.844 115 L CB -0.108 41.979 42.059 0.046 0.000 0.970 115 L HN 1.038 nan 8.230 nan 0.000 0.457 116 G N -0.676 108.251 108.800 0.212 0.000 2.325 116 G HA2 0.338 4.301 3.960 0.005 0.000 0.295 116 G HA3 0.338 4.301 3.960 0.005 0.000 0.295 116 G C -1.233 173.676 174.900 0.015 0.000 1.274 116 G CA 0.094 45.306 45.100 0.186 0.000 0.857 116 G HN -0.067 nan 8.290 nan 0.000 0.499 117 T N -1.583 112.972 114.554 0.002 0.000 2.906 117 T HA 0.783 5.136 4.350 0.005 0.000 0.295 117 T C -1.033 173.621 174.700 -0.077 0.000 1.075 117 T CA -0.872 61.169 62.100 -0.098 0.000 1.005 117 T CB 2.467 71.294 68.868 -0.068 0.000 1.136 117 T HN 1.101 nan 8.240 nan 0.000 0.498 118 N N 1.517 120.151 118.700 -0.111 0.000 2.718 118 N HA 0.277 5.021 4.740 0.005 0.000 0.260 118 N C -2.585 172.851 175.510 -0.124 0.000 1.089 118 N CA -1.459 51.524 53.050 -0.111 0.000 1.021 118 N CB 2.526 40.934 38.487 -0.132 0.000 1.618 118 N HN 0.414 nan 8.380 nan 0.000 0.554 119 P HA -0.054 nan 4.420 nan 0.000 0.226 119 P C 0.280 177.511 177.300 -0.115 0.000 1.153 119 P CA 0.356 63.397 63.100 -0.100 0.000 0.777 119 P CB 0.597 32.252 31.700 -0.075 0.000 0.794 120 R N 1.661 122.072 120.500 -0.148 0.000 2.522 120 R HA 0.067 4.410 4.340 0.005 0.000 0.284 120 R C 0.107 176.314 176.300 -0.155 0.000 1.032 120 R CA 0.124 56.121 56.100 -0.171 0.000 1.049 120 R CB 0.303 30.435 30.300 -0.279 0.000 0.956 120 R HN 0.039 nan 8.270 nan 0.000 0.422 121 K N 1.875 122.203 120.400 -0.121 0.000 2.168 121 K HA 0.144 4.467 4.320 0.005 0.000 0.258 121 K C -0.080 176.458 176.600 -0.103 0.000 1.010 121 K CA -0.387 55.837 56.287 -0.104 0.000 0.929 121 K CB 1.202 33.655 32.500 -0.079 0.000 0.998 121 K HN 0.533 nan 8.250 nan 0.000 0.479 122 S N 0.671 116.312 115.700 -0.099 0.000 2.652 122 S HA 0.167 4.640 4.470 0.005 0.000 0.270 122 S C 0.210 174.772 174.600 -0.063 0.000 1.243 122 S CA -0.862 57.282 58.200 -0.093 0.000 0.999 122 S CB 1.078 64.216 63.200 -0.104 0.000 0.973 122 S HN 0.681 nan 8.310 nan 0.000 0.544 123 T N -0.045 114.481 114.554 -0.047 0.000 2.788 123 T HA 0.478 4.832 4.350 0.005 0.000 0.280 123 T C -0.217 174.466 174.700 -0.028 0.000 0.984 123 T CA -0.574 61.510 62.100 -0.026 0.000 0.972 123 T CB 0.228 69.093 68.868 -0.005 0.000 1.039 123 T HN 0.324 nan 8.240 nan 0.000 0.530 124 K N 0.531 120.919 120.400 -0.020 0.000 3.084 124 K HA 0.273 4.596 4.320 0.005 0.000 0.210 124 K C 1.419 178.012 176.600 -0.011 0.000 1.137 124 K CA -0.072 56.203 56.287 -0.021 0.000 1.010 124 K CB 0.064 32.549 32.500 -0.025 0.000 0.806 124 K HN 0.857 nan 8.250 nan 0.000 0.460 125 T N -3.329 111.223 114.554 -0.003 0.000 2.985 125 T HA 0.077 4.430 4.350 0.005 0.000 0.266 125 T C 1.589 176.291 174.700 0.002 0.000 1.076 125 T CA 0.915 63.017 62.100 0.003 0.000 1.135 125 T CB -0.019 68.857 68.868 0.012 0.000 0.890 125 T HN 0.362 nan 8.240 nan 0.000 0.480 126 G N 1.258 110.057 108.800 -0.001 0.000 2.175 126 G HA2 -0.001 3.963 3.960 0.005 0.000 0.244 126 G HA3 -0.001 3.963 3.960 0.005 0.000 0.244 126 G C 0.319 175.223 174.900 0.007 0.000 0.982 126 G CA -0.025 45.074 45.100 -0.002 0.000 0.641 126 G HN 1.192 nan 8.290 nan 0.000 0.527 127 A N -0.058 122.772 122.820 0.016 0.000 2.483 127 A HA 0.790 5.113 4.320 0.005 0.000 0.238 127 A C 1.303 178.906 177.584 0.031 0.000 1.070 127 A CA 1.713 53.766 52.037 0.026 0.000 0.770 127 A CB 0.444 19.468 19.000 0.039 0.000 1.008 127 A HN 2.477 nan 8.150 nan 0.000 0.497 128 G N 0.947 109.765 108.800 0.031 0.000 2.361 128 G HA2 0.438 4.401 3.960 0.005 0.000 0.331 128 G HA3 0.438 4.401 3.960 0.005 0.000 0.331 128 G C -1.566 173.351 174.900 0.028 0.000 1.324 128 G CA -0.657 44.464 45.100 0.035 0.000 0.984 128 G HN 0.868 nan 8.290 nan 0.000 0.586 129 E N -0.151 120.068 120.200 0.030 0.000 2.266 129 E HA 0.707 5.060 4.350 0.005 0.000 0.268 129 E C 0.034 176.651 176.600 0.029 0.000 0.879 129 E CA -0.736 55.681 56.400 0.029 0.000 0.762 129 E CB 1.948 31.668 29.700 0.033 0.000 1.199 129 E HN 0.586 nan 8.360 nan 0.000 0.422 130 R N 1.365 121.882 120.500 0.028 0.000 2.720 130 R HA 0.356 4.699 4.340 0.005 0.000 0.272 130 R C -0.682 175.644 176.300 0.042 0.000 0.991 130 R CA -0.733 55.386 56.100 0.032 0.000 1.010 130 R CB 0.868 31.186 30.300 0.030 0.000 1.141 130 R HN 0.563 nan 8.270 nan 0.000 0.494 131 D N -0.300 120.131 120.400 0.052 0.000 2.911 131 D HA -0.140 4.503 4.640 0.005 0.000 0.227 131 D C 0.184 176.519 176.300 0.059 0.000 1.164 131 D CA 1.081 55.117 54.000 0.060 0.000 0.782 131 D CB -1.689 39.143 40.800 0.054 0.000 1.094 131 D HN 0.284 nan 8.370 nan 0.000 0.425 132 V N -2.984 116.967 119.914 0.060 0.000 2.973 132 V HA 0.476 4.599 4.120 0.005 0.000 0.314 132 V C 0.698 176.839 176.094 0.079 0.000 1.066 132 V CA -0.806 61.531 62.300 0.062 0.000 1.021 132 V CB 1.932 33.789 31.823 0.057 0.000 1.076 132 V HN -0.023 nan 8.190 nan 0.000 0.462 133 E N 1.789 122.037 120.200 0.079 0.000 2.259 133 E HA 0.523 4.876 4.350 0.005 0.000 0.281 133 E C -1.005 175.665 176.600 0.116 0.000 1.027 133 E CA -0.252 56.208 56.400 0.100 0.000 0.838 133 E CB 1.787 31.535 29.700 0.079 0.000 1.066 133 E HN 0.583 nan 8.360 nan 0.000 0.401 134 I N 2.393 123.064 120.570 0.169 0.000 2.382 134 I HA 0.164 4.337 4.170 0.005 0.000 0.286 134 I C -0.284 175.986 176.117 0.255 0.000 1.002 134 I CA -0.492 60.916 61.300 0.181 0.000 1.135 134 I CB 1.846 39.940 38.000 0.155 0.000 1.288 134 I HN 0.314 nan 8.210 nan 0.000 0.448 135 T N 7.745 122.399 114.554 0.168 0.000 2.743 135 T HA 0.657 5.010 4.350 0.005 0.000 0.292 135 T C -0.283 174.496 174.700 0.131 0.000 0.972 135 T CA -0.327 61.862 62.100 0.148 0.000 0.967 135 T CB 0.554 69.470 68.868 0.079 0.000 0.926 135 T HN 0.283 nan 8.240 nan 0.000 0.459 136 L N 1.607 122.951 121.223 0.201 0.000 2.422 136 L HA 0.628 4.971 4.340 0.005 0.000 0.264 136 L C 1.062 178.026 176.870 0.156 0.000 0.984 136 L CA -1.190 53.729 54.840 0.133 0.000 0.819 136 L CB 1.890 44.044 42.059 0.159 0.000 1.330 136 L HN 0.816 nan 8.230 nan 0.000 0.410 137 G N 1.313 110.159 108.800 0.078 0.000 2.321 137 G HA2 -0.084 3.879 3.960 0.005 0.000 0.287 137 G HA3 -0.084 3.879 3.960 0.005 0.000 0.287 137 G C 0.960 175.893 174.900 0.053 0.000 1.018 137 G CA 0.885 46.029 45.100 0.073 0.000 0.855 137 G HN 1.573 nan 8.290 nan 0.000 0.507 138 G N -3.507 105.315 108.800 0.036 0.000 2.159 138 G HA2 0.006 3.969 3.960 0.005 0.000 0.256 138 G HA3 0.006 3.969 3.960 0.005 0.000 0.256 138 G C 0.289 175.180 174.900 -0.015 0.000 0.977 138 G CA 0.580 45.687 45.100 0.012 0.000 0.652 138 G HN 1.649 nan 8.290 nan 0.000 0.531 139 V N 0.481 120.377 119.914 -0.030 0.000 2.735 139 V HA 0.718 4.841 4.120 0.005 0.000 0.310 139 V C 0.207 176.209 176.094 -0.154 0.000 1.061 139 V CA -0.288 61.925 62.300 -0.144 0.000 0.913 139 V CB 2.152 33.802 31.823 -0.287 0.000 1.005 139 V HN 0.233 nan 8.190 nan 0.000 0.428 140 T N 4.772 119.226 114.554 -0.167 0.000 2.749 140 T HA 0.533 4.886 4.350 0.005 0.000 0.287 140 T C -0.561 174.057 174.700 -0.137 0.000 0.970 140 T CA 0.011 62.076 62.100 -0.059 0.000 0.980 140 T CB 0.175 69.039 68.868 -0.006 0.000 0.924 140 T HN 0.290 nan 8.240 nan 0.000 0.456 141 F N 2.976 122.956 119.950 0.049 0.000 2.413 141 F HA 0.379 4.908 4.527 0.003 0.000 0.359 141 F C 0.370 176.203 175.800 0.054 0.000 1.122 141 F CA -0.710 57.324 58.000 0.058 0.000 1.160 141 F CB 0.533 39.571 39.000 0.065 0.000 1.146 141 F HN 0.188 nan 8.300 nan 0.000 0.514 142 V N 5.855 125.864 119.914 0.159 0.000 2.427 142 V HA 0.337 4.460 4.120 0.005 0.000 0.286 142 V C -2.122 174.045 176.094 0.122 0.000 1.034 142 V CA -2.427 59.943 62.300 0.116 0.000 0.893 142 V CB 1.570 33.432 31.823 0.064 0.000 0.982 142 V HN 0.461 nan 8.190 nan 0.000 0.452 143 P HA 0.210 nan 4.420 nan 0.000 0.262 143 P C 0.995 178.343 177.300 0.079 0.000 1.182 143 P CA 1.549 64.709 63.100 0.101 0.000 0.761 143 P CB 0.598 32.349 31.700 0.086 0.000 0.795 144 G N 2.161 111.006 108.800 0.076 0.000 2.284 144 G HA2 -0.197 3.766 3.960 0.005 0.000 0.230 144 G HA3 -0.197 3.766 3.960 0.005 0.000 0.230 144 G C 0.202 175.134 174.900 0.053 0.000 1.021 144 G CA -0.194 44.937 45.100 0.052 0.000 0.619 144 G HN 0.494 nan 8.290 nan 0.000 0.510 145 D N 0.866 121.307 120.400 0.069 0.000 2.371 145 D HA 0.511 5.155 4.640 0.005 0.000 0.242 145 D C 0.891 177.237 176.300 0.077 0.000 1.218 145 D CA -0.053 53.987 54.000 0.067 0.000 0.945 145 D CB 0.528 41.366 40.800 0.064 0.000 1.137 145 D HN 0.162 nan 8.370 nan 0.000 0.464 146 I N 0.714 121.332 120.570 0.081 0.000 2.359 146 I HA 0.445 4.618 4.170 0.005 0.000 0.294 146 I C 0.201 176.371 176.117 0.088 0.000 0.987 146 I CA -0.976 60.352 61.300 0.046 0.000 1.225 146 I CB 0.497 38.516 38.000 0.032 0.000 1.366 146 I HN 0.220 nan 8.210 nan 0.000 0.466 147 A N 6.817 129.663 122.820 0.043 0.000 2.317 147 A HA 0.752 5.076 4.320 0.005 0.000 0.327 147 A C -1.514 176.056 177.584 -0.023 0.000 1.178 147 A CA -0.351 51.777 52.037 0.150 0.000 0.817 147 A CB 0.652 19.833 19.000 0.300 0.000 1.189 147 A HN 0.549 nan 8.150 nan 0.000 0.489 148 Y N 0.692 121.033 120.300 0.068 0.000 2.376 148 Y HA 0.630 5.182 4.550 0.005 0.000 0.340 148 Y C 0.507 176.352 175.900 -0.092 0.000 0.965 148 Y CA -0.279 57.835 58.100 0.023 0.000 1.078 148 Y CB 2.517 40.966 38.460 -0.017 0.000 1.193 148 Y HN 0.635 nan 8.280 nan 0.000 0.452 149 S N 2.779 118.375 115.700 -0.173 0.000 2.571 149 S HA 0.744 5.217 4.470 0.005 0.000 0.284 149 S C -1.506 172.950 174.600 -0.239 0.000 1.128 149 S CA -0.573 57.385 58.200 -0.404 0.000 0.970 149 S CB 0.835 63.332 63.200 -1.171 0.000 1.039 149 S HN 0.799 nan 8.310 nan 0.000 0.485 150 D N 1.887 122.257 120.400 -0.049 0.000 2.921 150 D HA 0.347 4.990 4.640 0.005 0.000 0.329 150 D C -0.178 176.134 176.300 0.020 0.000 1.293 150 D CA -0.441 53.564 54.000 0.009 0.000 0.964 150 D CB -0.305 40.623 40.800 0.214 0.000 1.435 150 D HN 0.291 nan 8.370 nan 0.000 0.548 151 D N -0.672 119.748 120.400 0.034 0.000 2.351 151 D HA -0.056 4.587 4.640 0.005 0.000 0.216 151 D C 0.494 176.821 176.300 0.045 0.000 0.968 151 D CA 0.869 54.889 54.000 0.033 0.000 0.899 151 D CB 0.101 40.917 40.800 0.025 0.000 0.907 151 D HN 0.311 nan 8.370 nan 0.000 0.514 152 D N -0.594 119.839 120.400 0.054 0.000 2.262 152 D HA 0.158 4.801 4.640 0.005 0.000 0.212 152 D C 1.411 177.751 176.300 0.066 0.000 0.964 152 D CA 0.798 54.829 54.000 0.052 0.000 0.875 152 D CB 1.084 41.909 40.800 0.042 0.000 0.996 152 D HN 0.264 nan 8.370 nan 0.000 0.497 153 G N -0.387 108.456 108.800 0.073 0.000 2.441 153 G HA2 0.395 4.358 3.960 0.005 0.000 0.225 153 G HA3 0.395 4.358 3.960 0.005 0.000 0.225 153 G C -1.752 173.200 174.900 0.087 0.000 1.200 153 G CA -0.735 44.425 45.100 0.100 0.000 0.947 153 G HN 0.025 nan 8.290 nan 0.000 0.484 154 I N 0.974 121.613 120.570 0.115 0.000 2.571 154 I HA 0.459 4.632 4.170 0.005 0.000 0.289 154 I C -1.087 175.092 176.117 0.103 0.000 1.115 154 I CA -0.764 60.611 61.300 0.125 0.000 1.045 154 I CB 2.158 40.294 38.000 0.227 0.000 1.238 154 I HN 0.210 nan 8.210 nan 0.000 0.424 155 I N 6.256 126.889 120.570 0.105 0.000 2.474 155 I HA 0.512 4.685 4.170 0.005 0.000 0.294 155 I C -0.206 175.975 176.117 0.107 0.000 1.005 155 I CA -0.893 60.440 61.300 0.055 0.000 1.113 155 I CB 2.056 40.053 38.000 -0.005 0.000 1.289 155 I HN 0.140 nan 8.210 nan 0.000 0.436 156 V N 6.509 126.421 119.914 -0.003 0.000 2.495 156 V HA 0.644 4.768 4.120 0.005 0.000 0.298 156 V C 0.151 176.260 176.094 0.025 0.000 1.031 156 V CA -0.540 61.761 62.300 0.002 0.000 0.871 156 V CB 2.451 34.150 31.823 -0.206 0.000 0.988 156 V HN 0.526 nan 8.190 nan 0.000 0.432 157 V N 0.000 119.972 119.914 0.096 0.000 2.409 157 V HA 0.000 4.123 4.120 0.005 0.000 0.244 157 V CA 0.000 62.344 62.300 0.073 0.000 1.235 157 V CB 0.000 31.896 31.823 0.122 0.000 1.184 157 V HN 0.000 nan 8.190 nan 0.000 0.556