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 3p2a_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXNTVCTAC XATNRLPEER IDDGAKCGRC GHSLFDGEVI NATAETLDKL DATA SEQUENCE LQDDLPXVID FWAPWCGPCR SFAPIFAETA AERAGKVRFV KVNTEAEPAL DATA SEQUENCE STRFRIRSIP TIXLYRNGKX IDXLNGAVPK APFDNWLDEQ LSRDP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.518 175.510 0.013 0.000 1.280 -1 N CA 0.000 53.055 53.050 0.008 0.000 0.885 -1 N CB 0.000 38.491 38.487 0.007 0.000 1.341 3 T N -0.002 114.578 114.554 0.044 0.000 2.906 3 T HA 0.689 5.039 4.350 -0.000 0.000 0.295 3 T C -1.269 173.437 174.700 0.009 0.000 1.075 3 T CA -0.366 61.761 62.100 0.044 0.000 1.005 3 T CB 1.458 70.372 68.868 0.078 0.000 1.136 3 T HN 0.095 nan 8.240 nan 0.000 0.498 4 V N 2.270 122.188 119.914 0.008 0.000 2.459 4 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 4 V C 0.555 176.642 176.094 -0.011 0.000 1.029 4 V CA -1.047 61.254 62.300 0.000 0.000 0.874 4 V CB 1.292 33.122 31.823 0.012 0.000 0.985 4 V HN 1.102 nan 8.190 nan 0.000 0.438 5 C N 5.196 124.489 119.300 -0.011 0.000 2.624 5 C HA 0.199 4.659 4.460 -0.000 0.000 0.397 5 C C 2.079 177.078 174.990 0.014 0.000 1.331 5 C CA 0.384 59.408 59.018 0.011 0.000 1.716 5 C CB -0.398 27.349 27.740 0.012 0.000 2.452 5 C HN 1.100 nan 8.230 nan 0.000 0.586 6 T N 2.975 117.562 114.554 0.055 0.000 3.072 6 T HA 0.020 4.369 4.350 -0.000 0.000 0.266 6 T C 1.484 176.126 174.700 -0.096 0.000 1.127 6 T CA 1.158 63.266 62.100 0.014 0.000 1.107 6 T CB -0.038 68.875 68.868 0.076 0.000 0.910 6 T HN 0.896 nan 8.240 nan 0.000 0.513 7 A N 0.914 123.591 122.820 -0.238 0.000 1.881 7 A HA 0.379 4.699 4.320 -0.000 0.000 0.210 7 A C 1.733 179.211 177.584 -0.176 0.000 1.239 7 A CA 0.549 52.367 52.037 -0.366 0.000 0.629 7 A CB -0.709 17.792 19.000 -0.831 0.000 0.906 7 A HN 0.841 nan 8.150 nan 0.000 0.460 11 T N 3.043 117.596 114.554 -0.002 0.000 2.851 11 T HA 0.365 4.715 4.350 -0.000 0.000 0.298 11 T C 0.001 174.699 174.700 -0.003 0.000 0.977 11 T CA -0.017 62.083 62.100 0.001 0.000 1.126 11 T CB 0.012 68.884 68.868 0.007 0.000 0.916 11 T HN 0.505 nan 8.240 nan 0.000 0.529 12 N N 2.860 121.556 118.700 -0.006 0.000 2.354 12 N HA 0.255 4.995 4.740 -0.000 0.000 0.287 12 N C -0.515 174.999 175.510 0.006 0.000 1.016 12 N CA -0.629 52.416 53.050 -0.010 0.000 0.871 12 N CB 2.162 40.627 38.487 -0.036 0.000 1.299 12 N HN 0.365 nan 8.380 nan 0.000 0.482 13 R N 2.712 123.219 120.500 0.012 0.000 2.254 13 R HA 0.519 4.859 4.340 -0.000 0.000 0.318 13 R C -0.657 175.661 176.300 0.031 0.000 1.031 13 R CA -0.139 55.974 56.100 0.023 0.000 0.905 13 R CB 0.780 31.091 30.300 0.018 0.000 1.050 13 R HN 0.467 nan 8.270 nan 0.000 0.456 14 L N 4.285 125.536 121.223 0.047 0.000 2.376 14 L HA 0.535 4.874 4.340 -0.000 0.000 0.258 14 L C -2.275 174.628 176.870 0.055 0.000 1.013 14 L CA -2.472 52.407 54.840 0.064 0.000 0.822 14 L CB 2.376 44.505 42.059 0.117 0.000 1.388 14 L HN 0.464 nan 8.230 nan 0.000 0.413 15 P HA 0.155 nan 4.420 nan 0.000 0.271 15 P C 0.082 177.401 177.300 0.032 0.000 1.216 15 P CA -0.264 62.856 63.100 0.033 0.000 0.776 15 P CB 0.755 32.471 31.700 0.026 0.000 0.881 16 E N 1.026 121.238 120.200 0.020 0.000 2.085 16 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 16 E C -0.093 176.505 176.600 -0.004 0.000 0.994 16 E CA 1.189 57.596 56.400 0.011 0.000 0.801 16 E CB 0.083 29.786 29.700 0.006 0.000 0.743 16 E HN 0.603 nan 8.360 nan 0.000 0.453 17 E N 1.158 121.355 120.200 -0.005 0.000 2.035 17 E HA 0.226 4.576 4.350 -0.000 0.000 0.271 17 E C -0.719 175.874 176.600 -0.013 0.000 0.953 17 E CA -0.233 56.157 56.400 -0.016 0.000 0.777 17 E CB 1.049 30.740 29.700 -0.015 0.000 1.104 17 E HN -0.013 nan 8.360 nan 0.000 0.408 18 R N 2.568 123.053 120.500 -0.026 0.000 2.457 18 R HA 0.294 4.634 4.340 -0.000 0.000 0.284 18 R C 1.125 177.411 176.300 -0.022 0.000 1.024 18 R CA -0.152 55.938 56.100 -0.017 0.000 1.025 18 R CB 0.816 31.095 30.300 -0.036 0.000 1.063 18 R HN 0.566 nan 8.270 nan 0.000 0.493 19 I N 1.060 121.627 120.570 -0.006 0.000 2.353 19 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 19 I C 0.341 176.451 176.117 -0.013 0.000 1.119 19 I CA 1.278 62.574 61.300 -0.008 0.000 1.417 19 I CB -0.081 37.920 38.000 0.002 0.000 1.078 19 I HN 0.731 nan 8.210 nan 0.000 0.421 20 D N -2.582 117.814 120.400 -0.007 0.000 2.825 20 D HA 0.132 4.771 4.640 -0.000 0.000 0.327 20 D C -0.846 175.450 176.300 -0.007 0.000 1.277 20 D CA -0.591 53.401 54.000 -0.014 0.000 0.950 20 D CB 0.273 41.075 40.800 0.002 0.000 1.438 20 D HN -0.245 nan 8.370 nan 0.000 0.526 21 D N -1.090 119.311 120.400 0.002 0.000 2.615 21 D HA 0.295 4.935 4.640 -0.000 0.000 0.236 21 D C 1.020 177.460 176.300 0.233 0.000 1.233 21 D CA -0.047 54.003 54.000 0.082 0.000 0.829 21 D CB 0.472 41.236 40.800 -0.059 0.000 1.024 21 D HN 0.544 nan 8.370 nan 0.000 0.490 22 G N 0.074 108.958 108.800 0.139 0.000 3.042 22 G HA2 0.266 4.226 3.960 -0.000 0.000 0.212 22 G HA3 0.266 4.226 3.960 -0.000 0.000 0.212 22 G C 0.817 175.755 174.900 0.064 0.000 1.166 22 G CA -0.071 45.079 45.100 0.084 0.000 0.767 22 G HN 0.322 nan 8.290 nan 0.000 0.546 23 A N 0.731 123.621 122.820 0.117 0.000 2.531 23 A HA 0.495 4.815 4.320 -0.000 0.000 0.236 23 A C 0.271 177.806 177.584 -0.082 0.000 1.062 23 A CA 0.387 52.444 52.037 0.033 0.000 0.760 23 A CB 0.471 19.523 19.000 0.087 0.000 0.995 23 A HN 0.129 nan 8.150 nan 0.000 0.501 24 K N 0.928 121.285 120.400 -0.072 0.000 2.259 24 K HA 0.333 4.653 4.320 -0.000 0.000 0.249 24 K C -0.371 176.185 176.600 -0.073 0.000 0.942 24 K CA -0.575 55.660 56.287 -0.086 0.000 0.816 24 K CB 1.583 34.056 32.500 -0.046 0.000 1.155 24 K HN 0.777 nan 8.250 nan 0.000 0.428 25 C N 2.018 121.284 119.300 -0.057 0.000 2.596 25 C HA 0.142 4.602 4.460 -0.000 0.000 0.414 25 C C 2.024 177.006 174.990 -0.014 0.000 1.396 25 C CA 0.397 59.398 59.018 -0.027 0.000 1.698 25 C CB -1.058 26.693 27.740 0.018 0.000 2.572 25 C HN 0.939 nan 8.230 nan 0.000 0.604 26 G N 4.292 113.083 108.800 -0.015 0.000 2.509 26 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 26 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 26 G C 1.741 176.639 174.900 -0.003 0.000 1.124 26 G CA 0.593 45.688 45.100 -0.008 0.000 0.776 26 G HN 0.882 nan 8.290 nan 0.000 0.547 27 R N -0.391 120.107 120.500 -0.003 0.000 2.128 27 R HA 0.051 4.391 4.340 -0.000 0.000 0.211 27 R C 2.056 178.357 176.300 0.001 0.000 1.067 27 R CA 1.488 57.587 56.100 -0.002 0.000 1.010 27 R CB -0.130 30.168 30.300 -0.004 0.000 0.922 27 R HN 0.429 nan 8.270 nan 0.000 0.457 28 C N -2.760 116.545 119.300 0.008 0.000 3.724 28 C HA 0.562 5.022 4.460 -0.000 0.000 0.327 28 C C 1.309 176.318 174.990 0.031 0.000 1.490 28 C CA 0.152 59.178 59.018 0.014 0.000 1.825 28 C CB 0.472 28.214 27.740 0.004 0.000 2.613 28 C HN 0.624 nan 8.230 nan 0.000 0.692 29 G N 0.931 109.749 108.800 0.030 0.000 2.176 29 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.253 29 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.253 29 G C -0.118 174.808 174.900 0.042 0.000 0.979 29 G CA 0.653 45.768 45.100 0.025 0.000 0.641 29 G HN 1.049 nan 8.290 nan 0.000 0.530 30 H N 1.760 120.803 119.070 -0.044 0.000 2.848 30 H HA 0.537 5.093 4.556 -0.000 0.000 0.341 30 H C 0.833 176.115 175.328 -0.076 0.000 1.060 30 H CA 0.611 56.628 56.048 -0.052 0.000 1.444 30 H CB 0.487 30.217 29.762 -0.054 0.000 1.446 30 H HN 0.161 nan 8.280 nan 0.000 0.583 31 S N 6.106 121.453 115.700 -0.589 0.000 2.546 31 S HA -0.020 4.450 4.470 -0.000 0.000 0.290 31 S C 1.687 175.941 174.600 -0.577 0.000 1.262 31 S CA -0.350 57.570 58.200 -0.467 0.000 1.083 31 S CB 0.136 63.128 63.200 -0.347 0.000 0.859 31 S HN 0.634 nan 8.310 nan 0.000 0.495 32 L N 1.920 122.847 121.223 -0.494 0.000 2.362 32 L HA 0.038 4.378 4.340 -0.000 0.000 0.219 32 L C -0.208 176.165 176.870 -0.829 0.000 1.134 32 L CA 0.994 55.410 54.840 -0.707 0.000 0.807 32 L CB -0.168 41.299 42.059 -0.987 0.000 0.927 32 L HN 0.578 nan 8.230 nan 0.000 0.447 33 F N -0.618 119.282 119.950 -0.083 0.000 2.584 33 F HA 0.161 4.687 4.527 -0.000 0.000 0.328 33 F C 0.589 176.348 175.800 -0.069 0.000 1.407 33 F CA -1.574 56.396 58.000 -0.049 0.000 1.145 33 F CB 0.033 39.012 39.000 -0.035 0.000 1.440 33 F HN -0.049 nan 8.300 nan 0.000 0.580 34 D N -0.945 119.472 120.400 0.029 0.000 2.339 34 D HA 0.161 4.801 4.640 -0.000 0.000 0.217 34 D C 1.863 178.174 176.300 0.019 0.000 1.050 34 D CA 0.681 54.677 54.000 -0.007 0.000 0.856 34 D CB 0.190 40.953 40.800 -0.061 0.000 0.922 34 D HN 0.530 nan 8.370 nan 0.000 0.518 35 G N -0.040 108.787 108.800 0.045 0.000 2.168 35 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.263 35 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.263 35 G C -0.040 174.835 174.900 -0.042 0.000 0.977 35 G CA 0.225 45.322 45.100 -0.006 0.000 0.659 35 G HN 0.378 nan 8.290 nan 0.000 0.533 36 E N -0.114 120.090 120.200 0.007 0.000 2.313 36 E HA 0.496 4.846 4.350 -0.000 0.000 0.272 36 E C 0.710 177.326 176.600 0.027 0.000 1.038 36 E CA -0.695 55.707 56.400 0.003 0.000 0.863 36 E CB 1.916 31.638 29.700 0.036 0.000 1.060 36 E HN 0.096 nan 8.360 nan 0.000 0.402 37 V N 3.145 123.065 119.914 0.010 0.000 2.811 37 V HA 0.076 4.196 4.120 -0.000 0.000 0.302 37 V C 0.426 176.578 176.094 0.096 0.000 1.063 37 V CA 0.147 62.491 62.300 0.074 0.000 1.088 37 V CB 0.441 32.309 31.823 0.075 0.000 0.982 37 V HN 0.433 nan 8.190 nan 0.000 0.485 38 I N 4.473 125.125 120.570 0.136 0.000 2.378 38 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 38 I C -0.174 176.001 176.117 0.097 0.000 0.992 38 I CA -0.258 61.100 61.300 0.097 0.000 1.154 38 I CB 1.359 39.412 38.000 0.089 0.000 1.315 38 I HN 0.558 nan 8.210 nan 0.000 0.448 39 N N 5.158 123.900 118.700 0.070 0.000 2.439 39 N HA 0.554 5.293 4.740 -0.000 0.000 0.249 39 N C -0.477 175.052 175.510 0.032 0.000 1.003 39 N CA -0.312 52.782 53.050 0.073 0.000 0.942 39 N CB 1.348 39.889 38.487 0.089 0.000 1.115 39 N HN 0.712 nan 8.380 nan 0.000 0.505 40 A N 1.763 124.584 122.820 0.002 0.000 2.293 40 A HA 0.704 5.024 4.320 -0.000 0.000 0.302 40 A C 0.532 178.095 177.584 -0.036 0.000 1.119 40 A CA -0.400 51.618 52.037 -0.032 0.000 0.823 40 A CB 0.483 19.434 19.000 -0.081 0.000 1.097 40 A HN 0.589 nan 8.150 nan 0.000 0.491 41 T N -2.677 111.862 114.554 -0.025 0.000 2.858 41 T HA 0.621 4.970 4.350 -0.000 0.000 0.285 41 T C 1.075 175.774 174.700 -0.002 0.000 1.052 41 T CA 0.045 62.136 62.100 -0.015 0.000 1.009 41 T CB 1.120 69.985 68.868 -0.005 0.000 1.241 41 T HN 1.352 nan 8.240 nan 0.000 0.542 42 A N 0.485 123.313 122.820 0.013 0.000 2.024 42 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 42 A C 2.052 179.654 177.584 0.030 0.000 1.164 42 A CA 1.550 53.607 52.037 0.034 0.000 0.643 42 A CB -0.781 18.240 19.000 0.036 0.000 0.806 42 A HN 0.863 nan 8.150 nan 0.000 0.451 43 E N -0.278 119.932 120.200 0.016 0.000 2.318 43 E HA -0.074 4.275 4.350 -0.000 0.000 0.193 43 E C 1.668 178.274 176.600 0.009 0.000 0.998 43 E CA 1.454 57.862 56.400 0.013 0.000 0.859 43 E CB -1.032 28.673 29.700 0.007 0.000 0.812 43 E HN 0.707 nan 8.360 nan 0.000 0.492 44 T N -1.337 113.219 114.554 0.004 0.000 3.023 44 T HA 0.090 4.440 4.350 -0.000 0.000 0.249 44 T C 1.852 176.550 174.700 -0.003 0.000 1.050 44 T CA -0.009 62.090 62.100 -0.002 0.000 1.088 44 T CB -0.210 68.652 68.868 -0.009 0.000 0.946 44 T HN 0.012 nan 8.240 nan 0.000 0.480 45 L N 2.577 123.797 121.223 -0.005 0.000 2.013 45 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 45 L C 1.881 178.753 176.870 0.003 0.000 1.073 45 L CA 1.994 56.821 54.840 -0.022 0.000 0.753 45 L CB -0.979 41.061 42.059 -0.032 0.000 0.890 45 L HN 0.194 nan 8.230 nan 0.000 0.432 46 D N -0.629 119.794 120.400 0.038 0.000 2.144 46 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 46 D C 2.110 178.423 176.300 0.022 0.000 0.978 46 D CA 1.175 55.201 54.000 0.043 0.000 0.833 46 D CB 0.071 40.904 40.800 0.055 0.000 0.961 46 D HN 0.438 nan 8.370 nan 0.000 0.470 47 K N 0.329 120.739 120.400 0.015 0.000 2.097 47 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 47 K C 2.333 178.938 176.600 0.007 0.000 1.050 47 K CA 0.387 56.681 56.287 0.011 0.000 0.938 47 K CB -0.002 32.502 32.500 0.007 0.000 0.718 47 K HN 0.097 nan 8.250 nan 0.000 0.442 48 L N 0.838 122.061 121.223 0.000 0.000 2.083 48 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 48 L C 2.110 178.979 176.870 -0.003 0.000 1.083 48 L CA 1.017 55.856 54.840 -0.001 0.000 0.752 48 L CB -0.357 41.695 42.059 -0.011 0.000 0.899 48 L HN 0.172 nan 8.230 nan 0.000 0.433 49 L N -0.537 120.675 121.223 -0.018 0.000 2.450 49 L HA -0.177 4.163 4.340 -0.000 0.000 0.224 49 L C 2.386 179.268 176.870 0.019 0.000 1.149 49 L CA 0.375 55.199 54.840 -0.027 0.000 0.816 49 L CB -0.401 41.609 42.059 -0.082 0.000 0.932 49 L HN 0.341 nan 8.230 nan 0.000 0.449 50 Q N -0.533 119.280 119.800 0.023 0.000 2.436 50 Q HA -0.041 4.299 4.340 -0.000 0.000 0.209 50 Q C 0.497 176.519 176.000 0.037 0.000 0.965 50 Q CA 0.478 56.300 55.803 0.032 0.000 0.910 50 Q CB -0.528 28.226 28.738 0.025 0.000 0.980 50 Q HN 0.398 nan 8.270 nan 0.000 0.491 51 D N 1.125 121.548 120.400 0.037 0.000 2.443 51 D HA -0.070 4.570 4.640 -0.000 0.000 0.239 51 D C 0.207 176.541 176.300 0.056 0.000 1.136 51 D CA 0.190 54.218 54.000 0.047 0.000 0.879 51 D CB 0.874 41.704 40.800 0.049 0.000 1.195 51 D HN -0.045 nan 8.370 nan 0.000 0.443 52 D N 2.092 122.526 120.400 0.058 0.000 2.333 52 D HA 0.038 4.678 4.640 -0.000 0.000 0.208 52 D C 0.558 176.891 176.300 0.055 0.000 0.984 52 D CA 0.106 54.139 54.000 0.055 0.000 0.873 52 D CB 0.188 41.017 40.800 0.049 0.000 0.935 52 D HN 0.369 nan 8.370 nan 0.000 0.521 53 L N 2.065 123.330 121.223 0.069 0.000 2.514 53 L HA 0.058 4.398 4.340 -0.000 0.000 0.280 53 L C -1.636 175.257 176.870 0.039 0.000 1.223 53 L CA -1.221 53.655 54.840 0.060 0.000 0.864 53 L CB -0.065 42.053 42.059 0.099 0.000 1.118 53 L HN -0.185 nan 8.230 nan 0.000 0.494 57 I N 5.111 125.894 120.570 0.355 0.000 2.418 57 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 57 I C -1.159 175.018 176.117 0.100 0.000 1.008 57 I CA -0.462 60.940 61.300 0.170 0.000 1.104 57 I CB 1.899 39.891 38.000 -0.013 0.000 1.264 57 I HN 0.646 nan 8.210 nan 0.000 0.438 58 D N 6.965 127.278 120.400 -0.145 0.000 2.412 58 D HA 0.310 4.950 4.640 -0.000 0.000 0.224 58 D C -1.073 175.185 176.300 -0.069 0.000 1.093 58 D CA -0.223 53.630 54.000 -0.245 0.000 0.850 58 D CB 0.511 40.795 40.800 -0.860 0.000 1.046 58 D HN 0.140 nan 8.370 nan 0.000 0.507 59 F N 5.120 125.089 119.950 0.030 0.000 2.404 59 F HA 0.385 4.912 4.527 -0.000 0.000 0.358 59 F C 0.393 176.260 175.800 0.112 0.000 1.120 59 F CA -0.600 57.429 58.000 0.049 0.000 1.144 59 F CB 0.602 39.591 39.000 -0.018 0.000 1.133 59 F HN 0.292 nan 8.300 nan 0.000 0.495 60 W N 2.394 123.719 121.300 0.042 0.000 3.060 60 W HA 0.911 5.571 4.660 -0.000 0.000 0.346 60 W C -1.851 174.675 176.519 0.012 0.000 1.194 60 W CA -1.816 55.528 57.345 -0.003 0.000 1.105 60 W CB 1.204 30.630 29.460 -0.056 0.000 1.487 60 W HN 0.610 nan 8.180 nan 0.000 0.592 61 A N 1.829 124.659 122.820 0.017 0.000 2.556 61 A HA 0.826 5.146 4.320 -0.000 0.000 0.294 61 A C -2.767 174.813 177.584 -0.006 0.000 1.091 61 A CA -1.484 50.401 52.037 -0.252 0.000 0.704 61 A CB 1.453 20.410 19.000 -0.072 0.000 1.300 61 A HN 0.315 nan 8.150 nan 0.000 0.406 62 P HA 0.125 nan 4.420 nan 0.000 0.274 62 P C -0.421 176.966 177.300 0.146 0.000 1.246 62 P CA 0.220 63.304 63.100 -0.027 0.000 0.795 62 P CB 0.169 31.711 31.700 -0.263 0.000 1.006 63 W N -1.681 119.690 121.300 0.118 0.000 6.562 63 W HA -0.144 4.516 4.660 -0.000 0.000 0.418 63 W C -0.288 176.272 176.519 0.068 0.000 1.645 63 W CA -0.139 57.250 57.345 0.074 0.000 1.086 63 W CB -2.059 27.427 29.460 0.043 0.000 2.865 63 W HN 0.422 nan 8.180 nan 0.000 1.517 64 C N 0.488 119.922 119.300 0.223 0.000 2.660 64 C HA 0.585 5.045 4.460 -0.000 0.000 0.336 64 C C 1.756 176.819 174.990 0.122 0.000 1.058 64 C CA 0.279 59.395 59.018 0.163 0.000 1.368 64 C CB 0.096 27.939 27.740 0.172 0.000 1.884 64 C HN 0.614 nan 8.230 nan 0.000 0.454 65 G N 5.368 114.227 108.800 0.098 0.000 2.476 65 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 65 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 65 G C -0.739 174.192 174.900 0.052 0.000 1.164 65 G CA 1.446 46.589 45.100 0.072 0.000 0.768 65 G HN 0.622 nan 8.290 nan 0.000 0.560 66 P HA 0.040 nan 4.420 nan 0.000 0.221 66 P C 1.761 179.085 177.300 0.040 0.000 1.150 66 P CA 0.638 63.751 63.100 0.021 0.000 0.800 66 P CB -0.053 31.637 31.700 -0.016 0.000 0.787 67 C N -0.724 118.614 119.300 0.064 0.000 2.432 67 C HA -0.069 4.390 4.460 -0.000 0.000 0.277 67 C C 2.627 177.630 174.990 0.021 0.000 1.249 67 C CA 0.614 59.682 59.018 0.083 0.000 1.725 67 C CB -1.476 26.388 27.740 0.206 0.000 2.028 67 C HN 0.258 nan 8.230 nan 0.000 0.477 68 R N 1.583 122.095 120.500 0.021 0.000 2.091 68 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 68 R C 2.411 178.700 176.300 -0.019 0.000 1.136 68 R CA 2.092 58.176 56.100 -0.026 0.000 0.959 68 R CB -0.517 29.783 30.300 -0.000 0.000 0.856 68 R HN 0.736 nan 8.270 nan 0.000 0.437 69 S N -0.334 115.380 115.700 0.024 0.000 2.436 69 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 69 S C 1.739 176.375 174.600 0.059 0.000 1.014 69 S CA 0.393 58.611 58.200 0.030 0.000 0.950 69 S CB -0.268 62.956 63.200 0.040 0.000 0.784 69 S HN 0.264 nan 8.310 nan 0.000 0.504 70 F N 2.866 122.753 119.950 -0.106 0.000 2.325 70 F HA 0.311 4.838 4.527 -0.000 0.000 0.299 70 F C 2.432 178.156 175.800 -0.128 0.000 1.090 70 F CA -0.067 57.850 58.000 -0.138 0.000 1.392 70 F CB -0.835 38.047 39.000 -0.197 0.000 1.053 70 F HN 0.287 nan 8.300 nan 0.000 0.521 71 A N 1.628 124.356 122.820 -0.153 0.000 1.859 71 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 71 A C -0.120 177.335 177.584 -0.215 0.000 1.198 71 A CA 2.097 53.989 52.037 -0.243 0.000 0.629 71 A CB -2.338 16.489 19.000 -0.287 0.000 0.830 71 A HN 0.341 nan 8.150 nan 0.000 0.446 72 P HA -0.098 nan 4.420 nan 0.000 0.220 72 P C 1.460 178.653 177.300 -0.177 0.000 1.148 72 P CA 0.991 64.002 63.100 -0.148 0.000 0.803 72 P CB -0.171 31.466 31.700 -0.106 0.000 0.782 73 I N -1.810 118.612 120.570 -0.246 0.000 2.252 73 I HA -0.214 3.955 4.170 -0.000 0.000 0.245 73 I C 2.424 178.352 176.117 -0.314 0.000 1.102 73 I CA 1.101 62.241 61.300 -0.266 0.000 1.385 73 I CB -0.609 37.200 38.000 -0.319 0.000 1.064 73 I HN -0.192 nan 8.210 nan 0.000 0.414 74 F N 1.680 121.196 119.950 -0.723 0.000 2.069 74 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 74 F C 2.515 178.127 175.800 -0.314 0.000 1.113 74 F CA 1.601 59.307 58.000 -0.489 0.000 1.214 74 F CB -0.592 38.124 39.000 -0.473 0.000 0.978 74 F HN 0.028 nan 8.300 nan 0.000 0.474 75 A N -0.431 122.272 122.820 -0.195 0.000 1.883 75 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 75 A C 2.232 179.636 177.584 -0.299 0.000 1.186 75 A CA 1.954 53.845 52.037 -0.243 0.000 0.624 75 A CB -1.080 17.832 19.000 -0.146 0.000 0.822 75 A HN 0.566 nan 8.150 nan 0.000 0.444 76 E N -0.814 119.245 120.200 -0.234 0.000 2.072 76 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 76 E C 1.964 178.409 176.600 -0.259 0.000 0.985 76 E CA 1.622 57.903 56.400 -0.198 0.000 0.801 76 E CB -0.190 29.433 29.700 -0.128 0.000 0.750 76 E HN 0.560 nan 8.360 nan 0.000 0.452 77 T N 0.887 115.259 114.554 -0.303 0.000 2.720 77 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 77 T C 1.905 176.135 174.700 -0.784 0.000 1.037 77 T CA 1.357 63.230 62.100 -0.378 0.000 1.144 77 T CB -0.436 68.329 68.868 -0.172 0.000 0.864 77 T HN 0.363 nan 8.240 nan 0.000 0.444 78 A N 1.745 123.805 122.820 -1.267 0.000 1.892 78 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 78 A C 2.684 179.951 177.584 -0.528 0.000 1.188 78 A CA 2.192 53.403 52.037 -1.377 0.000 0.631 78 A CB -1.273 17.152 19.000 -0.957 0.000 0.822 78 A HN 0.548 nan 8.150 nan 0.000 0.447 79 A N -0.595 122.013 122.820 -0.354 0.000 1.972 79 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 79 A C 1.871 179.365 177.584 -0.150 0.000 1.169 79 A CA 1.636 53.560 52.037 -0.188 0.000 0.635 79 A CB -0.468 18.442 19.000 -0.149 0.000 0.810 79 A HN 0.673 nan 8.150 nan 0.000 0.446 80 E N -0.847 119.245 120.200 -0.180 0.000 2.285 80 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 80 E C 0.968 177.514 176.600 -0.090 0.000 0.997 80 E CA 0.428 56.757 56.400 -0.118 0.000 0.845 80 E CB 0.055 29.690 29.700 -0.109 0.000 0.782 80 E HN 0.482 nan 8.360 nan 0.000 0.491 81 R N -0.104 120.340 120.500 -0.092 0.000 2.700 81 R HA 0.317 4.657 4.340 -0.000 0.000 0.377 81 R C 1.209 177.529 176.300 0.032 0.000 1.130 81 R CA 0.028 56.125 56.100 -0.004 0.000 1.055 81 R CB 0.778 31.144 30.300 0.111 0.000 1.387 81 R HN 0.007 nan 8.270 nan 0.000 0.580 82 A N 0.677 123.496 122.820 -0.002 0.000 1.997 82 A HA -0.147 4.172 4.320 -0.000 0.000 0.221 82 A C 1.941 179.568 177.584 0.071 0.000 1.172 82 A CA 2.011 54.083 52.037 0.059 0.000 0.645 82 A CB -0.389 18.639 19.000 0.047 0.000 0.813 82 A HN 0.470 nan 8.150 nan 0.000 0.454 83 G N -2.472 106.266 108.800 -0.104 0.000 3.189 83 G HA2 0.241 4.201 3.960 -0.000 0.000 0.225 83 G HA3 0.241 4.201 3.960 -0.000 0.000 0.225 83 G C 1.261 175.979 174.900 -0.304 0.000 1.159 83 G CA 0.334 45.183 45.100 -0.418 0.000 0.763 83 G HN 0.366 nan 8.290 nan 0.000 0.549 84 K N -0.701 119.641 120.400 -0.096 0.000 2.493 84 K HA 0.279 4.598 4.320 -0.000 0.000 0.201 84 K C -0.198 176.401 176.600 -0.001 0.000 1.355 84 K CA 0.387 56.636 56.287 -0.063 0.000 0.953 84 K CB 1.604 34.070 32.500 -0.057 0.000 1.316 84 K HN 0.110 nan 8.250 nan 0.000 0.522 85 V N 2.753 122.706 119.914 0.065 0.000 2.841 85 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 85 V C -0.598 175.560 176.094 0.107 0.000 1.090 85 V CA -1.029 61.283 62.300 0.019 0.000 0.930 85 V CB 2.615 34.396 31.823 -0.071 0.000 1.014 85 V HN 0.082 nan 8.190 nan 0.000 0.425 86 R N 2.561 123.053 120.500 -0.014 0.000 2.474 86 R HA 0.633 4.972 4.340 -0.000 0.000 0.295 86 R C -1.582 174.651 176.300 -0.112 0.000 0.980 86 R CA -0.372 55.780 56.100 0.086 0.000 0.934 86 R CB 1.755 32.103 30.300 0.080 0.000 1.101 86 R HN 0.568 nan 8.270 nan 0.000 0.469 87 F N 1.556 121.487 119.950 -0.031 0.000 2.402 87 F HA 0.351 4.878 4.527 -0.000 0.000 0.355 87 F C -0.033 175.853 175.800 0.143 0.000 1.123 87 F CA -0.879 57.066 58.000 -0.092 0.000 1.021 87 F CB 1.787 40.442 39.000 -0.575 0.000 1.160 87 F HN 0.023 nan 8.300 nan 0.000 0.451 88 V N 3.808 123.966 119.914 0.407 0.000 2.680 88 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 88 V C -0.494 175.745 176.094 0.242 0.000 1.052 88 V CA -1.150 61.298 62.300 0.247 0.000 0.908 88 V CB 2.281 34.143 31.823 0.065 0.000 1.001 88 V HN 0.611 nan 8.190 nan 0.000 0.431 89 K N 2.541 123.017 120.400 0.126 0.000 2.371 89 K HA 0.824 5.143 4.320 -0.000 0.000 0.251 89 K C -1.691 174.917 176.600 0.013 0.000 0.934 89 K CA -0.765 55.563 56.287 0.069 0.000 0.798 89 K CB 2.712 35.299 32.500 0.145 0.000 1.204 89 K HN 0.400 nan 8.250 nan 0.000 0.427 90 V N 2.498 122.364 119.914 -0.080 0.000 2.443 90 V HA 0.168 4.288 4.120 -0.000 0.000 0.293 90 V C -0.635 175.307 176.094 -0.253 0.000 1.021 90 V CA -1.061 61.112 62.300 -0.211 0.000 0.848 90 V CB 1.530 32.993 31.823 -0.600 0.000 0.998 90 V HN 0.704 nan 8.190 nan 0.000 0.424 91 N N 3.326 121.805 118.700 -0.369 0.000 2.402 91 N HA 0.037 4.777 4.740 -0.000 0.000 0.252 91 N C 1.431 176.667 175.510 -0.457 0.000 1.118 91 N CA 0.510 53.032 53.050 -0.880 0.000 0.945 91 N CB 1.691 39.717 38.487 -0.768 0.000 1.147 91 N HN 0.836 nan 8.380 nan 0.000 0.495 92 T N 0.548 114.873 114.554 -0.381 0.000 2.929 92 T HA -0.072 4.278 4.350 -0.000 0.000 0.271 92 T C 1.060 175.680 174.700 -0.132 0.000 1.085 92 T CA 0.966 62.986 62.100 -0.133 0.000 1.125 92 T CB 0.101 68.942 68.868 -0.046 0.000 0.874 92 T HN 0.369 nan 8.240 nan 0.000 0.494 93 E N 1.172 121.247 120.200 -0.209 0.000 2.230 93 E HA 0.258 4.608 4.350 -0.000 0.000 0.192 93 E C 2.514 179.050 176.600 -0.107 0.000 0.987 93 E CA 0.913 57.235 56.400 -0.130 0.000 0.841 93 E CB -0.404 29.224 29.700 -0.121 0.000 0.783 93 E HN 0.680 nan 8.360 nan 0.000 0.481 94 A N 1.140 123.871 122.820 -0.149 0.000 1.968 94 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 94 A C 1.180 178.728 177.584 -0.060 0.000 1.169 94 A CA 0.968 52.947 52.037 -0.096 0.000 0.638 94 A CB 0.156 19.090 19.000 -0.110 0.000 0.812 94 A HN -0.058 nan 8.150 nan 0.000 0.446 95 E N -1.029 119.132 120.200 -0.065 0.000 3.896 95 E HA 0.177 4.527 4.350 -0.000 0.000 0.217 95 E C -2.156 174.452 176.600 0.012 0.000 1.150 95 E CA -1.543 54.845 56.400 -0.019 0.000 1.338 95 E CB 0.574 30.262 29.700 -0.020 0.000 1.242 95 E HN 0.331 nan 8.360 nan 0.000 0.435 96 P HA -0.171 nan 4.420 nan 0.000 0.215 96 P C 1.338 178.665 177.300 0.045 0.000 1.153 96 P CA 1.375 64.486 63.100 0.018 0.000 0.853 96 P CB 0.311 32.015 31.700 0.007 0.000 0.788 97 A N -0.489 122.360 122.820 0.049 0.000 1.902 97 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 97 A C 2.292 179.946 177.584 0.116 0.000 1.181 97 A CA 1.319 53.395 52.037 0.064 0.000 0.623 97 A CB -1.609 17.423 19.000 0.053 0.000 0.818 97 A HN 0.106 nan 8.150 nan 0.000 0.443 98 L N -0.691 120.619 121.223 0.146 0.000 2.046 98 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 98 L C 2.951 180.016 176.870 0.325 0.000 1.077 98 L CA 1.684 56.684 54.840 0.267 0.000 0.747 98 L CB -0.531 41.650 42.059 0.204 0.000 0.896 98 L HN 0.540 nan 8.230 nan 0.000 0.432 99 S N -0.904 114.917 115.700 0.201 0.000 2.382 99 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 99 S C 1.946 176.596 174.600 0.084 0.000 1.027 99 S CA 2.043 60.325 58.200 0.136 0.000 0.991 99 S CB -0.138 63.108 63.200 0.077 0.000 0.823 99 S HN 0.428 nan 8.310 nan 0.000 0.469 100 T N 1.594 116.197 114.554 0.081 0.000 2.737 100 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 100 T C 1.919 176.648 174.700 0.047 0.000 1.038 100 T CA 1.312 63.439 62.100 0.045 0.000 1.144 100 T CB -0.323 68.566 68.868 0.034 0.000 0.866 100 T HN 0.439 nan 8.240 nan 0.000 0.434 101 R N 0.049 120.601 120.500 0.087 0.000 2.117 101 R HA -0.061 4.278 4.340 -0.000 0.000 0.243 101 R C 1.407 177.660 176.300 -0.079 0.000 1.143 101 R CA 1.517 57.629 56.100 0.021 0.000 0.968 101 R CB -0.335 30.007 30.300 0.071 0.000 0.863 101 R HN 0.384 nan 8.270 nan 0.000 0.444 102 F N 0.507 120.434 119.950 -0.038 0.000 2.732 102 F HA 0.281 4.808 4.527 0.000 0.000 0.303 102 F C 0.239 175.936 175.800 -0.171 0.000 1.110 102 F CA -0.151 57.786 58.000 -0.106 0.000 1.355 102 F CB 0.357 39.224 39.000 -0.222 0.000 1.081 102 F HN -0.073 nan 8.300 nan 0.000 0.565 103 R N 0.969 121.467 120.500 -0.003 0.000 3.264 103 R HA -0.179 4.160 4.340 -0.000 0.000 0.251 103 R C -0.832 175.424 176.300 -0.072 0.000 0.971 103 R CA -0.028 56.050 56.100 -0.037 0.000 0.658 103 R CB -2.204 28.073 30.300 -0.037 0.000 1.095 103 R HN 0.101 nan 8.270 nan 0.000 0.443 104 I N 1.168 121.670 120.570 -0.114 0.000 2.471 104 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 104 I C 1.583 177.652 176.117 -0.079 0.000 1.079 104 I CA 0.348 61.553 61.300 -0.158 0.000 1.398 104 I CB 0.995 38.869 38.000 -0.210 0.000 1.403 104 I HN 0.227 nan 8.210 nan 0.000 0.530 105 R N 3.156 123.616 120.500 -0.067 0.000 2.419 105 R HA 0.194 4.534 4.340 -0.000 0.000 0.235 105 R C -0.053 176.226 176.300 -0.035 0.000 0.899 105 R CA 0.107 56.182 56.100 -0.042 0.000 1.048 105 R CB 0.329 30.607 30.300 -0.036 0.000 1.182 105 R HN 0.738 nan 8.270 nan 0.000 0.544 106 S N 0.666 116.341 115.700 -0.041 0.000 2.579 106 S HA 0.691 5.161 4.470 -0.000 0.000 0.272 106 S C -0.350 174.239 174.600 -0.019 0.000 1.141 106 S CA -0.991 57.191 58.200 -0.030 0.000 0.843 106 S CB 2.334 65.511 63.200 -0.038 0.000 1.122 106 S HN 0.123 nan 8.310 nan 0.000 0.468 107 I N -1.146 119.422 120.570 -0.004 0.000 2.582 107 I HA 0.690 4.860 4.170 -0.000 0.000 0.292 107 I C -3.011 173.108 176.117 0.005 0.000 1.066 107 I CA -2.397 58.916 61.300 0.021 0.000 1.053 107 I CB 1.526 39.560 38.000 0.056 0.000 1.241 107 I HN 0.486 nan 8.210 nan 0.000 0.421 108 P HA 0.383 nan 4.420 nan 0.000 0.278 108 P C -0.598 176.674 177.300 -0.047 0.000 1.258 108 P CA -0.099 63.001 63.100 0.000 0.000 0.811 108 P CB 1.338 33.006 31.700 -0.054 0.000 1.063 109 T N 1.719 116.291 114.554 0.030 0.000 2.807 109 T HA 0.520 4.870 4.350 -0.000 0.000 0.279 109 T C 0.110 174.867 174.700 0.094 0.000 0.993 109 T CA -0.280 61.833 62.100 0.021 0.000 0.970 109 T CB 0.381 69.260 68.868 0.018 0.000 0.950 109 T HN 0.176 nan 8.240 nan 0.000 0.441 113 Y N 4.069 124.429 120.300 0.099 0.000 2.393 113 Y HA 0.759 5.308 4.550 -0.000 0.000 0.341 113 Y C 0.016 175.940 175.900 0.039 0.000 0.988 113 Y CA -0.358 57.797 58.100 0.092 0.000 1.078 113 Y CB 2.034 40.571 38.460 0.128 0.000 1.203 113 Y HN 0.489 nan 8.280 nan 0.000 0.453 114 R N 3.400 123.991 120.500 0.152 0.000 2.483 114 R HA 0.261 4.601 4.340 -0.000 0.000 0.303 114 R C -0.776 175.588 176.300 0.106 0.000 0.987 114 R CA -0.480 55.676 56.100 0.093 0.000 0.881 114 R CB 0.812 31.122 30.300 0.017 0.000 1.177 114 R HN 0.913 nan 8.270 nan 0.000 0.451 115 N N 2.258 121.023 118.700 0.109 0.000 2.727 115 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 115 N C 0.566 176.153 175.510 0.129 0.000 1.048 115 N CA 1.257 54.364 53.050 0.095 0.000 0.714 115 N CB -0.688 37.834 38.487 0.058 0.000 0.959 115 N HN 1.139 nan 8.380 nan 0.000 0.544 116 G N -1.226 107.701 108.800 0.213 0.000 2.184 116 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.264 116 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.264 116 G C 0.276 175.372 174.900 0.327 0.000 0.975 116 G CA 1.196 46.463 45.100 0.278 0.000 0.642 116 G HN 0.545 nan 8.290 nan 0.000 0.536 123 N N 0.995 119.564 118.700 -0.218 0.000 2.080 123 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 123 N C 0.512 175.909 175.510 -0.188 0.000 1.036 123 N CA 1.317 54.274 53.050 -0.156 0.000 0.846 123 N CB 0.211 38.635 38.487 -0.106 0.000 1.015 123 N HN 0.659 nan 8.380 nan 0.000 0.423 124 G N -0.936 107.724 108.800 -0.233 0.000 3.015 124 G HA2 0.670 4.630 3.960 -0.000 0.000 0.281 124 G HA3 0.670 4.630 3.960 -0.000 0.000 0.281 124 G C -1.094 173.560 174.900 -0.409 0.000 1.386 124 G CA -0.333 44.612 45.100 -0.258 0.000 0.959 124 G HN 0.432 nan 8.290 nan 0.000 0.522 125 A N -1.198 121.369 122.820 -0.422 0.000 2.555 125 A HA 0.493 4.813 4.320 -0.000 0.000 0.233 125 A C 0.546 177.961 177.584 -0.282 0.000 1.060 125 A CA 0.829 52.553 52.037 -0.521 0.000 0.759 125 A CB -0.135 18.731 19.000 -0.223 0.000 0.995 125 A HN 2.102 nan 8.150 nan 0.000 0.506 126 V N -1.074 118.737 119.914 -0.170 0.000 3.159 126 V HA 0.791 4.911 4.120 -0.000 0.000 0.308 126 V C -3.020 173.179 176.094 0.175 0.000 1.190 126 V CA -2.257 60.054 62.300 0.017 0.000 1.037 126 V CB 1.364 33.205 31.823 0.030 0.000 1.060 126 V HN 0.722 nan 8.190 nan 0.000 0.437 127 P HA 0.331 nan 4.420 nan 0.000 0.274 127 P C 0.474 177.919 177.300 0.240 0.000 1.260 127 P CA -0.403 62.794 63.100 0.163 0.000 0.793 127 P CB 0.705 32.472 31.700 0.112 0.000 1.048 128 K N 0.560 121.079 120.400 0.199 0.000 2.057 128 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 128 K C 1.836 178.592 176.600 0.260 0.000 1.049 128 K CA 1.684 58.123 56.287 0.254 0.000 0.931 128 K CB -0.742 31.845 32.500 0.145 0.000 0.714 128 K HN 0.428 nan 8.250 nan 0.000 0.440 129 A N 1.369 124.293 122.820 0.172 0.000 1.877 129 A HA -0.063 4.256 4.320 -0.000 0.000 0.216 129 A C -0.609 177.082 177.584 0.178 0.000 1.186 129 A CA 1.181 53.303 52.037 0.141 0.000 0.620 129 A CB -1.373 17.684 19.000 0.095 0.000 0.822 129 A HN 0.327 nan 8.150 nan 0.000 0.443 130 P HA -0.081 nan 4.420 nan 0.000 0.221 130 P C 1.326 178.837 177.300 0.351 0.000 1.150 130 P CA 0.612 63.845 63.100 0.221 0.000 0.800 130 P CB -0.099 31.705 31.700 0.173 0.000 0.787 131 F N 1.348 121.441 119.950 0.238 0.000 2.102 131 F HA -0.164 4.362 4.527 -0.000 0.000 0.298 131 F C 1.714 177.737 175.800 0.371 0.000 1.105 131 F CA 1.562 59.778 58.000 0.360 0.000 1.239 131 F CB -0.944 38.314 39.000 0.430 0.000 0.991 131 F HN -0.161 nan 8.300 nan 0.000 0.474 132 D N 0.267 120.749 120.400 0.136 0.000 2.123 132 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 132 D C 1.869 178.185 176.300 0.026 0.000 0.992 132 D CA 1.327 55.316 54.000 -0.018 0.000 0.833 132 D CB -0.437 40.379 40.800 0.027 0.000 0.954 132 D HN 0.330 nan 8.370 nan 0.000 0.455 133 N N -0.037 118.731 118.700 0.113 0.000 2.120 133 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 133 N C 1.636 177.232 175.510 0.144 0.000 1.024 133 N CA 0.631 53.746 53.050 0.108 0.000 0.852 133 N CB -0.629 37.932 38.487 0.124 0.000 1.003 133 N HN 0.390 nan 8.380 nan 0.000 0.424 134 W N 2.025 123.344 121.300 0.032 0.000 2.355 134 W HA 0.005 4.665 4.660 -0.000 0.000 0.309 134 W C 1.950 178.465 176.519 -0.007 0.000 1.206 134 W CA 0.913 58.285 57.345 0.046 0.000 1.284 134 W CB -0.602 28.938 29.460 0.133 0.000 1.145 134 W HN -0.042 nan 8.180 nan 0.000 0.502 135 L N 0.625 121.755 121.223 -0.155 0.000 1.989 135 L HA -0.290 4.050 4.340 -0.000 0.000 0.211 135 L C 2.371 179.053 176.870 -0.313 0.000 1.071 135 L CA 2.032 56.615 54.840 -0.428 0.000 0.749 135 L CB -0.945 40.919 42.059 -0.324 0.000 0.890 135 L HN -0.049 nan 8.230 nan 0.000 0.431 136 D N -0.592 119.707 120.400 -0.168 0.000 2.117 136 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 136 D C 1.985 178.207 176.300 -0.130 0.000 0.987 136 D CA 1.409 55.336 54.000 -0.123 0.000 0.829 136 D CB -0.128 40.633 40.800 -0.065 0.000 0.961 136 D HN 0.473 nan 8.370 nan 0.000 0.460 137 E N 0.558 120.684 120.200 -0.124 0.000 2.047 137 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 137 E C 1.772 178.273 176.600 -0.165 0.000 0.987 137 E CA 0.857 57.196 56.400 -0.102 0.000 0.799 137 E CB 0.117 29.796 29.700 -0.035 0.000 0.752 137 E HN 0.095 nan 8.360 nan 0.000 0.449 138 Q N 0.419 120.031 119.800 -0.312 0.000 2.170 138 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 138 Q C 2.458 178.312 176.000 -0.244 0.000 0.976 138 Q CA 0.992 56.590 55.803 -0.342 0.000 0.858 138 Q CB -0.191 28.162 28.738 -0.642 0.000 0.907 138 Q HN 0.443 nan 8.270 nan 0.000 0.433 139 L N 0.754 121.838 121.223 -0.232 0.000 2.313 139 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 139 L C 2.303 179.108 176.870 -0.109 0.000 1.119 139 L CA 1.135 55.879 54.840 -0.161 0.000 0.809 139 L CB -0.388 41.580 42.059 -0.151 0.000 0.933 139 L HN 0.175 nan 8.230 nan 0.000 0.449 140 S N -0.938 114.702 115.700 -0.101 0.000 2.528 140 S HA -0.028 4.442 4.470 -0.000 0.000 0.219 140 S C 1.136 175.700 174.600 -0.060 0.000 0.985 140 S CA -0.326 57.832 58.200 -0.070 0.000 0.914 140 S CB -0.116 63.048 63.200 -0.060 0.000 0.776 140 S HN 0.239 nan 8.310 nan 0.000 0.526 141 R N 2.021 122.478 120.500 -0.073 0.000 2.679 141 R HA 0.158 4.497 4.340 -0.000 0.000 0.268 141 R C -0.562 175.710 176.300 -0.047 0.000 1.044 141 R CA 0.194 56.259 56.100 -0.058 0.000 1.105 141 R CB 0.144 30.402 30.300 -0.071 0.000 0.989 141 R HN 0.319 nan 8.270 nan 0.000 0.447 142 D N 3.111 123.490 120.400 -0.034 0.000 2.312 142 D HA 0.217 4.857 4.640 -0.000 0.000 0.252 142 D C -1.808 174.477 176.300 -0.025 0.000 1.150 142 D CA -1.193 52.791 54.000 -0.027 0.000 0.870 142 D CB 0.809 41.597 40.800 -0.020 0.000 1.153 142 D HN 0.290 nan 8.370 nan 0.000 0.457 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 143 P CB 0.000 31.692 31.700 -0.014 0.000 0.726