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 3njm_1_A DATA FIRST_RESID 3 DATA SEQUENCE APQGLAQFIK VNVTLENGEP VFIYTDANGQ VCQGDITVTQ AGTITYLLND DATA SEQUENCE QTLKGLKFVG VGFVTPFDGI IDAVTISSDG MLVQLVDLDK TPGTTKFQFV DATA SEQUENCE LSNTANTLLV LSPDAQIINR PQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.583 177.584 -0.001 0.000 1.274 3 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 3 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 4 P HA 0.427 nan 4.420 nan 0.000 0.267 4 P C -0.690 176.607 177.300 -0.004 0.000 1.205 4 P CA 0.465 63.563 63.100 -0.003 0.000 0.765 4 P CB 0.556 32.253 31.700 -0.005 0.000 0.828 5 Q N 0.974 120.772 119.800 -0.003 0.000 2.351 5 Q HA 0.708 5.047 4.340 -0.000 0.000 0.273 5 Q C 0.676 176.672 176.000 -0.007 0.000 1.077 5 Q CA -0.618 55.183 55.803 -0.004 0.000 0.843 5 Q CB 1.498 30.237 28.738 0.001 0.000 1.367 5 Q HN 0.493 nan 8.270 nan 0.000 0.449 6 G N -0.047 108.745 108.800 -0.012 0.000 2.583 6 G HA2 0.563 4.523 3.960 -0.000 0.000 0.280 6 G HA3 0.563 4.523 3.960 -0.000 0.000 0.280 6 G C -1.448 173.441 174.900 -0.019 0.000 1.376 6 G CA -0.518 44.570 45.100 -0.019 0.000 1.043 6 G HN 0.477 nan 8.290 nan 0.000 0.538 7 L N -0.092 121.113 121.223 -0.030 0.000 2.309 7 L HA 0.789 5.129 4.340 -0.000 0.000 0.282 7 L C 0.148 176.975 176.870 -0.071 0.000 1.036 7 L CA -0.733 54.087 54.840 -0.033 0.000 0.806 7 L CB 1.464 43.504 42.059 -0.031 0.000 1.220 7 L HN 0.628 nan 8.230 nan 0.000 0.429 8 A N 5.133 127.909 122.820 -0.073 0.000 2.273 8 A HA 0.667 4.987 4.320 -0.000 0.000 0.315 8 A C -0.689 176.736 177.584 -0.264 0.000 1.256 8 A CA -0.558 51.354 52.037 -0.208 0.000 0.851 8 A CB 0.504 19.408 19.000 -0.160 0.000 1.172 8 A HN 0.788 nan 8.150 nan 0.000 0.508 9 Q N 0.875 120.441 119.800 -0.390 0.000 2.235 9 Q HA 0.653 4.993 4.340 -0.000 0.000 0.256 9 Q C -1.689 173.963 176.000 -0.580 0.000 0.951 9 Q CA -0.173 55.454 55.803 -0.293 0.000 0.890 9 Q CB 2.104 30.723 28.738 -0.198 0.000 1.279 9 Q HN 0.667 nan 8.270 nan 0.000 0.444 10 F N 1.979 121.872 119.950 -0.093 0.000 2.536 10 F HA 0.492 5.019 4.527 -0.001 0.000 0.322 10 F C -0.459 175.303 175.800 -0.063 0.000 1.144 10 F CA -0.800 57.147 58.000 -0.089 0.000 0.924 10 F CB 1.344 40.323 39.000 -0.034 0.000 1.181 10 F HN 0.243 nan 8.300 nan 0.000 0.438 11 I N 3.129 123.736 120.570 0.061 0.000 2.533 11 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 11 I C -0.583 175.690 176.117 0.260 0.000 1.056 11 I CA -1.030 60.356 61.300 0.143 0.000 1.057 11 I CB 2.260 40.331 38.000 0.117 0.000 1.240 11 I HN 0.529 nan 8.210 nan 0.000 0.423 12 K N 4.468 125.028 120.400 0.267 0.000 2.183 12 K HA 0.525 4.845 4.320 -0.000 0.000 0.274 12 K C -0.719 176.053 176.600 0.286 0.000 1.009 12 K CA -0.622 55.810 56.287 0.241 0.000 0.888 12 K CB 2.250 34.837 32.500 0.144 0.000 1.078 12 K HN 0.278 nan 8.250 nan 0.000 0.459 13 V N 4.562 124.627 119.914 0.251 0.000 2.270 13 V HA 0.092 4.211 4.120 -0.000 0.000 0.263 13 V C -0.166 175.893 176.094 -0.059 0.000 1.066 13 V CA -0.843 61.539 62.300 0.138 0.000 0.857 13 V CB 0.059 31.985 31.823 0.171 0.000 1.099 13 V HN 0.688 nan 8.190 nan 0.000 0.476 14 N N 3.563 122.184 118.700 -0.132 0.000 2.444 14 N HA 0.417 5.156 4.740 -0.000 0.000 0.271 14 N C -0.755 174.568 175.510 -0.311 0.000 1.069 14 N CA -0.205 52.741 53.050 -0.174 0.000 0.965 14 N CB 2.521 40.935 38.487 -0.121 0.000 1.092 14 N HN 0.363 nan 8.380 nan 0.000 0.476 15 V N 1.668 121.367 119.914 -0.359 0.000 2.407 15 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 15 V C 0.551 176.441 176.094 -0.341 0.000 1.018 15 V CA -0.748 61.235 62.300 -0.528 0.000 0.842 15 V CB 1.294 32.683 31.823 -0.724 0.000 0.996 15 V HN 0.747 nan 8.190 nan 0.000 0.426 16 T N 2.620 116.999 114.554 -0.292 0.000 2.938 16 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 16 T C -0.590 174.007 174.700 -0.171 0.000 1.028 16 T CA -0.860 61.127 62.100 -0.188 0.000 1.005 16 T CB 1.763 70.549 68.868 -0.136 0.000 1.157 16 T HN 0.329 nan 8.240 nan 0.000 0.550 17 L N 1.081 122.234 121.223 -0.117 0.000 2.313 17 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 17 L C -0.077 176.755 176.870 -0.063 0.000 1.013 17 L CA -0.648 54.139 54.840 -0.088 0.000 0.816 17 L CB 1.541 43.557 42.059 -0.072 0.000 1.236 17 L HN 0.767 nan 8.230 nan 0.000 0.419 18 E N 3.998 124.169 120.200 -0.049 0.000 2.191 18 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 18 E C -0.656 175.930 176.600 -0.023 0.000 0.881 18 E CA -0.691 55.689 56.400 -0.033 0.000 0.757 18 E CB 1.359 31.043 29.700 -0.027 0.000 1.147 18 E HN 0.505 nan 8.360 nan 0.000 0.414 19 N N 2.160 120.848 118.700 -0.019 0.000 2.735 19 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 19 N C 0.705 176.206 175.510 -0.014 0.000 1.083 19 N CA 1.341 54.382 53.050 -0.014 0.000 0.703 19 N CB -1.199 37.282 38.487 -0.009 0.000 1.005 19 N HN 1.059 nan 8.380 nan 0.000 0.550 20 G N -1.662 107.126 108.800 -0.020 0.000 2.179 20 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 20 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 20 G C -0.215 174.673 174.900 -0.020 0.000 0.977 20 G CA 0.820 45.908 45.100 -0.020 0.000 0.641 20 G HN 0.477 nan 8.290 nan 0.000 0.533 21 E N 0.411 120.599 120.200 -0.019 0.000 2.312 21 E HA 0.510 4.859 4.350 -0.000 0.000 0.267 21 E C -2.796 173.789 176.600 -0.026 0.000 0.894 21 E CA -2.006 54.387 56.400 -0.011 0.000 0.773 21 E CB 2.334 32.039 29.700 0.008 0.000 1.241 21 E HN 0.101 nan 8.360 nan 0.000 0.432 22 P HA 0.174 nan 4.420 nan 0.000 0.275 22 P C -0.490 176.784 177.300 -0.043 0.000 1.227 22 P CA -0.297 62.747 63.100 -0.094 0.000 0.781 22 P CB 0.698 32.345 31.700 -0.089 0.000 0.906 23 V N 4.130 123.950 119.914 -0.157 0.000 2.588 23 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 23 V C -0.351 175.599 176.094 -0.240 0.000 1.042 23 V CA -0.425 61.835 62.300 -0.067 0.000 0.877 23 V CB 1.234 33.023 31.823 -0.056 0.000 0.996 23 V HN 0.336 nan 8.190 nan 0.000 0.425 24 F N 5.048 124.908 119.950 -0.150 0.000 2.404 24 F HA 0.624 5.151 4.527 -0.000 0.000 0.354 24 F C 0.170 175.712 175.800 -0.431 0.000 1.122 24 F CA -0.332 57.482 58.000 -0.310 0.000 1.080 24 F CB 1.260 40.092 39.000 -0.280 0.000 1.131 24 F HN 0.240 nan 8.300 nan 0.000 0.471 25 I N 4.600 124.954 120.570 -0.360 0.000 2.410 25 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 25 I C -1.106 174.809 176.117 -0.337 0.000 1.009 25 I CA -0.839 60.300 61.300 -0.268 0.000 1.111 25 I CB 1.099 39.024 38.000 -0.124 0.000 1.262 25 I HN 0.400 nan 8.210 nan 0.000 0.443 26 Y N 4.064 124.444 120.300 0.133 0.000 2.313 26 Y HA 0.467 5.017 4.550 -0.000 0.000 0.332 26 Y C 0.917 176.889 175.900 0.120 0.000 1.071 26 Y CA -0.725 57.468 58.100 0.156 0.000 1.169 26 Y CB 1.325 39.908 38.460 0.205 0.000 1.192 26 Y HN 0.481 nan 8.280 nan 0.000 0.487 27 T N -0.724 113.977 114.554 0.245 0.000 2.887 27 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 27 T C -0.652 174.152 174.700 0.173 0.000 1.021 27 T CA -1.102 61.099 62.100 0.169 0.000 1.000 27 T CB 1.858 70.787 68.868 0.101 0.000 1.034 27 T HN 0.535 nan 8.240 nan 0.000 0.467 28 D N 1.267 121.747 120.400 0.134 0.000 2.529 28 D HA 0.529 5.169 4.640 -0.000 0.000 0.273 28 D C 1.555 177.912 176.300 0.096 0.000 1.197 28 D CA -0.588 53.483 54.000 0.119 0.000 1.070 28 D CB 0.256 41.116 40.800 0.100 0.000 1.134 28 D HN 0.617 nan 8.370 nan 0.000 0.590 29 A N -0.395 122.479 122.820 0.091 0.000 2.067 29 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 29 A C 1.478 179.086 177.584 0.040 0.000 1.158 29 A CA 0.913 52.989 52.037 0.066 0.000 0.661 29 A CB -0.765 18.279 19.000 0.074 0.000 0.801 29 A HN 0.525 nan 8.150 nan 0.000 0.452 30 N N -0.631 118.095 118.700 0.044 0.000 2.461 30 N HA 0.116 4.855 4.740 -0.000 0.000 0.188 30 N C 1.160 176.689 175.510 0.032 0.000 1.134 30 N CA 1.010 54.080 53.050 0.033 0.000 0.878 30 N CB 0.225 38.732 38.487 0.034 0.000 0.972 30 N HN 0.631 nan 8.380 nan 0.000 0.456 31 G N 0.577 109.401 108.800 0.041 0.000 2.143 31 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.249 31 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.249 31 G C -0.132 174.794 174.900 0.043 0.000 0.981 31 G CA -0.209 44.914 45.100 0.038 0.000 0.665 31 G HN 0.357 nan 8.290 nan 0.000 0.528 32 Q N 0.138 119.970 119.800 0.053 0.000 2.267 32 Q HA 0.483 4.823 4.340 -0.000 0.000 0.255 32 Q C 0.658 176.703 176.000 0.074 0.000 0.923 32 Q CA -0.634 55.202 55.803 0.055 0.000 0.925 32 Q CB 2.288 31.058 28.738 0.052 0.000 1.195 32 Q HN 0.178 nan 8.270 nan 0.000 0.417 33 V N 2.789 122.745 119.914 0.069 0.000 2.617 33 V HA -0.094 4.026 4.120 -0.000 0.000 0.304 33 V C 0.229 176.387 176.094 0.107 0.000 1.040 33 V CA 0.321 62.674 62.300 0.089 0.000 1.149 33 V CB 0.021 31.884 31.823 0.066 0.000 0.914 33 V HN 0.874 nan 8.190 nan 0.000 0.487 34 C N 4.352 123.746 119.300 0.155 0.000 2.779 34 C HA 0.425 4.885 4.460 -0.000 0.000 0.314 34 C C 0.311 175.422 174.990 0.202 0.000 1.231 34 C CA -0.840 58.271 59.018 0.154 0.000 1.652 34 C CB 1.762 29.592 27.740 0.151 0.000 2.198 34 C HN 0.830 nan 8.230 nan 0.000 0.483 35 Q N 0.462 120.350 119.800 0.147 0.000 2.535 35 Q HA 0.144 4.484 4.340 -0.000 0.000 0.228 35 Q C 1.256 177.317 176.000 0.102 0.000 1.062 35 Q CA 0.653 56.541 55.803 0.142 0.000 0.967 35 Q CB 0.730 29.513 28.738 0.076 0.000 1.273 35 Q HN 1.051 nan 8.270 nan 0.000 0.554 36 G N 1.207 110.015 108.800 0.013 0.000 2.534 36 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 36 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 36 G C -0.098 174.728 174.900 -0.123 0.000 1.128 36 G CA 0.117 45.037 45.100 -0.300 0.000 0.784 36 G HN 0.490 nan 8.290 nan 0.000 0.542 37 D N 0.267 120.646 120.400 -0.035 0.000 2.390 37 D HA 0.395 5.034 4.640 -0.000 0.000 0.249 37 D C 0.198 176.533 176.300 0.059 0.000 1.144 37 D CA 0.314 54.325 54.000 0.019 0.000 0.880 37 D CB 1.584 42.389 40.800 0.008 0.000 1.182 37 D HN 0.040 nan 8.370 nan 0.000 0.451 38 I N 1.337 121.961 120.570 0.091 0.000 2.545 38 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 38 I C -0.055 176.091 176.117 0.049 0.000 1.040 38 I CA -0.647 60.694 61.300 0.068 0.000 1.068 38 I CB 2.255 40.300 38.000 0.075 0.000 1.251 38 I HN 0.091 nan 8.210 nan 0.000 0.424 39 T N 5.134 119.706 114.554 0.029 0.000 2.795 39 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 39 T C -0.249 174.454 174.700 0.006 0.000 0.980 39 T CA -0.362 61.749 62.100 0.019 0.000 1.012 39 T CB 1.647 70.525 68.868 0.017 0.000 0.936 39 T HN 0.195 nan 8.240 nan 0.000 0.457 40 V N 4.106 124.020 119.914 0.000 0.000 2.384 40 V HA 0.366 4.486 4.120 -0.000 0.000 0.287 40 V C 1.200 177.289 176.094 -0.010 0.000 1.020 40 V CA -0.602 61.691 62.300 -0.013 0.000 0.850 40 V CB 1.385 33.195 31.823 -0.021 0.000 0.987 40 V HN 1.132 nan 8.190 nan 0.000 0.436 41 T N 0.563 115.110 114.554 -0.011 0.000 3.044 41 T HA 0.298 4.648 4.350 -0.000 0.000 0.260 41 T C 0.205 174.899 174.700 -0.011 0.000 1.019 41 T CA -0.079 62.017 62.100 -0.008 0.000 0.921 41 T CB 0.067 68.933 68.868 -0.004 0.000 1.053 41 T HN 0.763 nan 8.240 nan 0.000 0.533 42 Q N -0.093 119.697 119.800 -0.016 0.000 2.687 42 Q HA 0.707 5.047 4.340 -0.000 0.000 0.295 42 Q C -1.380 174.605 176.000 -0.026 0.000 0.920 42 Q CA -1.418 54.374 55.803 -0.018 0.000 0.766 42 Q CB 1.077 29.806 28.738 -0.015 0.000 1.467 42 Q HN 0.107 nan 8.270 nan 0.000 0.415 43 A N 0.017 122.822 122.820 -0.026 0.000 2.531 43 A HA 0.607 4.927 4.320 -0.000 0.000 0.236 43 A C 0.526 178.086 177.584 -0.040 0.000 1.062 43 A CA 1.191 53.208 52.037 -0.033 0.000 0.760 43 A CB -0.375 18.608 19.000 -0.028 0.000 0.995 43 A HN 1.189 nan 8.150 nan 0.000 0.501 44 G N -0.266 108.502 108.800 -0.053 0.000 2.335 44 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 44 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 44 G C -0.558 174.287 174.900 -0.092 0.000 1.261 44 G CA 0.249 45.307 45.100 -0.069 0.000 0.871 44 G HN 1.710 nan 8.290 nan 0.000 0.491 45 T N -1.885 112.591 114.554 -0.130 0.000 2.907 45 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 45 T C -0.761 173.790 174.700 -0.248 0.000 1.043 45 T CA -0.681 61.319 62.100 -0.167 0.000 1.003 45 T CB 1.937 70.702 68.868 -0.171 0.000 1.084 45 T HN 0.699 nan 8.240 nan 0.000 0.483 46 I N 1.695 122.107 120.570 -0.264 0.000 2.447 46 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 46 I C -0.309 175.544 176.117 -0.441 0.000 1.023 46 I CA -0.724 60.341 61.300 -0.392 0.000 1.083 46 I CB 2.313 40.108 38.000 -0.341 0.000 1.245 46 I HN 0.670 nan 8.210 nan 0.000 0.434 47 T N 5.260 119.475 114.554 -0.564 0.000 2.770 47 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 47 T C -0.905 173.616 174.700 -0.297 0.000 0.988 47 T CA -0.363 61.534 62.100 -0.339 0.000 0.957 47 T CB 0.382 69.055 68.868 -0.326 0.000 0.930 47 T HN 0.150 nan 8.240 nan 0.000 0.443 48 Y N 2.884 123.226 120.300 0.070 0.000 2.331 48 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 48 Y C -0.030 176.018 175.900 0.246 0.000 0.976 48 Y CA -1.183 57.007 58.100 0.151 0.000 1.137 48 Y CB 0.813 39.335 38.460 0.103 0.000 1.172 48 Y HN 0.442 nan 8.280 nan 0.000 0.478 49 L N 5.152 126.611 121.223 0.393 0.000 2.265 49 L HA 0.368 4.707 4.340 -0.000 0.000 0.289 49 L C -0.589 176.446 176.870 0.275 0.000 1.033 49 L CA -0.761 54.273 54.840 0.323 0.000 0.814 49 L CB 0.959 43.151 42.059 0.221 0.000 1.203 49 L HN 0.459 nan 8.230 nan 0.000 0.423 50 L N 4.057 125.396 121.223 0.193 0.000 2.361 50 L HA 0.242 4.582 4.340 -0.000 0.000 0.278 50 L C -0.010 176.808 176.870 -0.087 0.000 1.113 50 L CA 0.425 55.198 54.840 -0.113 0.000 0.849 50 L CB 0.361 42.104 42.059 -0.526 0.000 1.155 50 L HN 0.572 nan 8.230 nan 0.000 0.452 51 N N 3.022 121.663 118.700 -0.098 0.000 2.800 51 N HA 0.155 4.895 4.740 -0.000 0.000 0.240 51 N C -1.306 174.113 175.510 -0.151 0.000 1.096 51 N CA -0.519 52.475 53.050 -0.094 0.000 0.877 51 N CB 0.356 38.810 38.487 -0.056 0.000 1.138 51 N HN 0.540 nan 8.380 nan 0.000 0.509 52 D N 1.486 121.788 120.400 -0.164 0.000 2.336 52 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 52 D C -0.151 176.064 176.300 -0.141 0.000 1.213 52 D CA 0.122 54.011 54.000 -0.185 0.000 0.870 52 D CB 0.796 41.487 40.800 -0.180 0.000 1.076 52 D HN 0.338 nan 8.370 nan 0.000 0.483 53 Q N 2.289 121.999 119.800 -0.151 0.000 2.175 53 Q HA 0.070 4.410 4.340 -0.000 0.000 0.225 53 Q C 1.186 177.118 176.000 -0.113 0.000 0.837 53 Q CA 0.092 55.826 55.803 -0.115 0.000 1.032 53 Q CB 0.718 29.393 28.738 -0.105 0.000 1.137 53 Q HN 0.655 nan 8.270 nan 0.000 0.483 54 T N -3.164 111.313 114.554 -0.128 0.000 3.067 54 T HA 0.107 4.457 4.350 -0.000 0.000 0.257 54 T C 1.211 175.862 174.700 -0.082 0.000 1.105 54 T CA -0.004 62.028 62.100 -0.114 0.000 1.104 54 T CB 0.017 68.805 68.868 -0.134 0.000 0.925 54 T HN 0.346 nan 8.240 nan 0.000 0.498 55 L N -0.758 120.420 121.223 -0.075 0.000 4.429 55 L HA -0.181 4.159 4.340 -0.000 0.000 0.422 55 L C 0.602 177.441 176.870 -0.052 0.000 1.149 55 L CA 0.764 55.569 54.840 -0.057 0.000 0.972 55 L CB -1.419 40.612 42.059 -0.046 0.000 2.059 55 L HN 0.295 nan 8.230 nan 0.000 0.870 56 K N 0.589 120.952 120.400 -0.062 0.000 2.397 56 K HA 0.330 4.650 4.320 -0.000 0.000 0.202 56 K C 1.339 177.910 176.600 -0.048 0.000 1.022 56 K CA 0.777 57.034 56.287 -0.050 0.000 1.141 56 K CB 0.856 33.326 32.500 -0.051 0.000 0.857 56 K HN 0.463 nan 8.250 nan 0.000 0.514 57 G N 2.225 110.992 108.800 -0.055 0.000 2.246 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 57 G C 0.013 174.880 174.900 -0.055 0.000 1.055 57 G CA -0.078 44.993 45.100 -0.048 0.000 0.851 57 G HN 0.248 nan 8.290 nan 0.000 0.500 58 L N -0.687 120.484 121.223 -0.085 0.000 2.453 58 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 58 L C 0.810 177.606 176.870 -0.122 0.000 1.182 58 L CA 0.383 55.162 54.840 -0.100 0.000 0.858 58 L CB 0.684 42.650 42.059 -0.156 0.000 1.120 58 L HN 0.183 nan 8.230 nan 0.000 0.474 59 K N 2.812 123.161 120.400 -0.085 0.000 2.468 59 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 59 K C -1.183 175.422 176.600 0.007 0.000 0.932 59 K CA -0.827 55.418 56.287 -0.070 0.000 0.794 59 K CB 2.116 34.621 32.500 0.008 0.000 1.241 59 K HN 0.065 nan 8.250 nan 0.000 0.428 60 F N 1.309 121.306 119.950 0.078 0.000 2.572 60 F HA -0.019 4.508 4.527 -0.000 0.000 0.370 60 F C 1.438 177.297 175.800 0.098 0.000 1.103 60 F CA -0.089 57.978 58.000 0.111 0.000 1.286 60 F CB 0.538 39.617 39.000 0.131 0.000 1.105 60 F HN 0.267 nan 8.300 nan 0.000 0.583 61 V N 1.323 121.430 119.914 0.322 0.000 3.570 61 V HA 0.477 4.597 4.120 -0.000 0.000 0.257 61 V C 0.932 177.123 176.094 0.162 0.000 1.272 61 V CA 0.880 63.298 62.300 0.197 0.000 1.079 61 V CB 0.086 31.997 31.823 0.147 0.000 0.829 61 V HN 1.014 nan 8.190 nan 0.000 0.454 62 G N -0.579 108.326 108.800 0.176 0.000 2.317 62 G HA2 0.414 4.373 3.960 -0.000 0.000 0.293 62 G HA3 0.414 4.373 3.960 -0.000 0.000 0.293 62 G C -2.029 172.918 174.900 0.078 0.000 1.287 62 G CA -0.153 45.008 45.100 0.102 0.000 0.850 62 G HN -0.027 nan 8.290 nan 0.000 0.515 63 V N 0.337 120.272 119.914 0.035 0.000 2.531 63 V HA 0.788 4.908 4.120 -0.000 0.000 0.301 63 V C 0.720 176.816 176.094 0.004 0.000 1.034 63 V CA 0.101 62.355 62.300 -0.076 0.000 0.865 63 V CB 1.400 33.110 31.823 -0.188 0.000 0.995 63 V HN 1.425 nan 8.190 nan 0.000 0.424 64 G N 2.969 111.669 108.800 -0.167 0.000 2.400 64 G HA2 0.774 4.734 3.960 -0.000 0.000 0.333 64 G HA3 0.774 4.734 3.960 -0.000 0.000 0.333 64 G C -1.408 173.295 174.900 -0.329 0.000 1.143 64 G CA -0.388 44.664 45.100 -0.080 0.000 0.914 64 G HN 0.430 nan 8.290 nan 0.000 0.480 65 F N 0.620 120.512 119.950 -0.097 0.000 2.569 65 F HA 0.274 4.801 4.527 -0.000 0.000 0.312 65 F C 1.060 176.783 175.800 -0.129 0.000 1.109 65 F CA -1.006 56.931 58.000 -0.104 0.000 0.919 65 F CB 2.500 41.416 39.000 -0.139 0.000 1.211 65 F HN 0.394 nan 8.300 nan 0.000 0.446 66 V N -1.416 118.520 119.914 0.035 0.000 2.871 66 V HA 0.005 4.124 4.120 -0.000 0.000 0.256 66 V C 0.730 176.809 176.094 -0.024 0.000 1.082 66 V CA 1.340 63.634 62.300 -0.010 0.000 1.105 66 V CB -0.761 31.046 31.823 -0.027 0.000 0.713 66 V HN 0.828 nan 8.190 nan 0.000 0.473 67 T N -1.794 112.761 114.554 0.001 0.000 3.427 67 T HA 0.466 4.816 4.350 -0.000 0.000 0.306 67 T C -1.418 173.185 174.700 -0.162 0.000 1.733 67 T CA -1.198 60.868 62.100 -0.056 0.000 1.599 67 T CB 1.020 69.887 68.868 -0.002 0.000 0.964 67 T HN 0.377 nan 8.240 nan 0.000 0.701 68 P HA 0.085 nan 4.420 nan 0.000 0.233 68 P C 0.191 177.076 177.300 -0.692 0.000 1.167 68 P CA 0.270 62.979 63.100 -0.651 0.000 0.770 68 P CB -0.173 31.017 31.700 -0.851 0.000 0.837 69 F N 0.760 120.659 119.950 -0.086 0.000 2.647 69 F HA 0.127 4.654 4.527 -0.000 0.000 0.300 69 F C 1.355 177.112 175.800 -0.072 0.000 1.106 69 F CA -0.734 57.216 58.000 -0.083 0.000 1.313 69 F CB -0.768 38.200 39.000 -0.053 0.000 1.007 69 F HN -0.076 nan 8.300 nan 0.000 0.536 70 D N -0.804 119.593 120.400 -0.005 0.000 2.347 70 D HA 0.083 4.722 4.640 -0.000 0.000 0.213 70 D C 2.033 178.325 176.300 -0.014 0.000 0.985 70 D CA 0.918 54.920 54.000 0.003 0.000 0.879 70 D CB -0.264 40.534 40.800 -0.003 0.000 0.919 70 D HN 0.290 nan 8.370 nan 0.000 0.526 71 G N 0.340 109.114 108.800 -0.043 0.000 2.162 71 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 71 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 71 G C 0.943 175.805 174.900 -0.064 0.000 0.976 71 G CA 0.450 45.520 45.100 -0.050 0.000 0.655 71 G HN 0.332 nan 8.290 nan 0.000 0.533 72 I N 0.191 120.718 120.570 -0.071 0.000 2.193 72 I HA 0.097 4.267 4.170 -0.000 0.000 0.240 72 I C 1.435 177.507 176.117 -0.075 0.000 1.084 72 I CA 0.920 62.192 61.300 -0.046 0.000 1.365 72 I CB -0.673 37.327 38.000 0.000 0.000 1.064 72 I HN 0.098 nan 8.210 nan 0.000 0.410 73 I N 1.260 121.743 120.570 -0.145 0.000 2.336 73 I HA 0.080 4.250 4.170 -0.000 0.000 0.292 73 I C 1.172 177.165 176.117 -0.206 0.000 0.991 73 I CA -0.131 61.062 61.300 -0.177 0.000 1.227 73 I CB 1.131 39.006 38.000 -0.209 0.000 1.366 73 I HN 0.074 nan 8.210 nan 0.000 0.466 74 D N 4.810 125.127 120.400 -0.137 0.000 2.162 74 D HA 0.195 4.835 4.640 -0.000 0.000 0.203 74 D C 0.335 176.566 176.300 -0.115 0.000 0.967 74 D CA 0.824 54.757 54.000 -0.111 0.000 0.840 74 D CB 0.678 41.433 40.800 -0.075 0.000 0.972 74 D HN 0.678 nan 8.370 nan 0.000 0.482 75 A N -0.873 121.879 122.820 -0.114 0.000 2.608 75 A HA 0.575 4.894 4.320 -0.000 0.000 0.292 75 A C -1.725 175.815 177.584 -0.074 0.000 1.066 75 A CA -0.714 51.271 52.037 -0.087 0.000 0.676 75 A CB 1.519 20.486 19.000 -0.055 0.000 1.277 75 A HN -0.042 nan 8.150 nan 0.000 0.413 76 V N 1.388 121.274 119.914 -0.047 0.000 2.540 76 V HA 0.793 4.912 4.120 -0.000 0.000 0.302 76 V C 0.212 176.303 176.094 -0.005 0.000 1.035 76 V CA 0.043 62.332 62.300 -0.019 0.000 0.873 76 V CB 1.819 33.647 31.823 0.009 0.000 0.992 76 V HN 1.301 nan 8.190 nan 0.000 0.428 77 T N 2.439 116.993 114.554 0.000 0.000 2.908 77 T HA 0.888 5.238 4.350 -0.000 0.000 0.290 77 T C -0.831 173.886 174.700 0.028 0.000 1.034 77 T CA -0.665 61.444 62.100 0.015 0.000 1.010 77 T CB 1.945 70.819 68.868 0.011 0.000 1.068 77 T HN 0.392 nan 8.240 nan 0.000 0.481 78 I N 1.699 122.298 120.570 0.047 0.000 2.686 78 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 78 I C 0.322 176.491 176.117 0.088 0.000 1.114 78 I CA -1.118 60.228 61.300 0.076 0.000 1.038 78 I CB 2.712 40.767 38.000 0.091 0.000 1.238 78 I HN 0.936 nan 8.210 nan 0.000 0.420 79 S N 1.797 117.567 115.700 0.117 0.000 2.632 79 S HA 0.196 4.666 4.470 -0.000 0.000 0.267 79 S C 1.105 175.764 174.600 0.098 0.000 1.276 79 S CA -0.060 58.201 58.200 0.102 0.000 0.998 79 S CB 1.518 64.787 63.200 0.115 0.000 0.953 79 S HN 0.778 nan 8.310 nan 0.000 0.547 80 S N 0.106 115.852 115.700 0.076 0.000 2.447 80 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 80 S C 0.977 175.616 174.600 0.066 0.000 1.006 80 S CA 0.938 59.177 58.200 0.064 0.000 0.957 80 S CB -0.774 62.455 63.200 0.049 0.000 0.773 80 S HN 0.906 nan 8.310 nan 0.000 0.507 81 D N 0.296 120.739 120.400 0.071 0.000 2.339 81 D HA 0.247 4.886 4.640 -0.000 0.000 0.217 81 D C 1.386 177.731 176.300 0.075 0.000 1.050 81 D CA 0.465 54.501 54.000 0.061 0.000 0.856 81 D CB -0.759 40.070 40.800 0.049 0.000 0.922 81 D HN 0.513 nan 8.370 nan 0.000 0.518 82 G N 0.755 109.627 108.800 0.119 0.000 2.166 82 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 82 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 82 G C 0.968 175.980 174.900 0.187 0.000 0.986 82 G CA 0.743 45.948 45.100 0.175 0.000 0.683 82 G HN 0.286 nan 8.290 nan 0.000 0.527 83 M N -1.380 118.319 119.600 0.165 0.000 2.514 83 M HA 0.378 4.857 4.480 -0.000 0.000 0.258 83 M C 0.578 177.086 176.300 0.347 0.000 1.119 83 M CA 0.937 56.323 55.300 0.142 0.000 1.111 83 M CB -0.252 32.395 32.600 0.078 0.000 1.390 83 M HN 0.223 nan 8.290 nan 0.000 0.475 84 L N -0.285 121.183 121.223 0.408 0.000 2.408 84 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 84 L C -0.441 176.573 176.870 0.239 0.000 0.986 84 L CA -0.734 54.322 54.840 0.360 0.000 0.820 84 L CB 2.117 44.303 42.059 0.212 0.000 1.303 84 L HN -0.091 nan 8.230 nan 0.000 0.411 85 V N -0.384 119.545 119.914 0.026 0.000 2.823 85 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 85 V C -0.935 175.186 176.094 0.045 0.000 1.072 85 V CA -0.565 61.689 62.300 -0.078 0.000 0.937 85 V CB 1.899 33.507 31.823 -0.357 0.000 1.013 85 V HN 0.812 nan 8.190 nan 0.000 0.430 86 Q N 3.424 123.241 119.800 0.029 0.000 2.372 86 Q HA 0.708 5.048 4.340 -0.000 0.000 0.273 86 Q C -1.511 174.485 176.000 -0.005 0.000 1.078 86 Q CA -0.774 55.034 55.803 0.008 0.000 0.806 86 Q CB 3.165 31.886 28.738 -0.029 0.000 1.332 86 Q HN 0.771 nan 8.270 nan 0.000 0.435 87 L N 1.691 122.898 121.223 -0.026 0.000 2.307 87 L HA 0.577 4.916 4.340 -0.000 0.000 0.284 87 L C -0.494 176.328 176.870 -0.080 0.000 1.023 87 L CA -1.151 53.656 54.840 -0.055 0.000 0.810 87 L CB 1.550 43.567 42.059 -0.071 0.000 1.231 87 L HN 0.301 nan 8.230 nan 0.000 0.423 88 V N 1.694 121.563 119.914 -0.075 0.000 2.407 88 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 88 V C -0.508 175.539 176.094 -0.079 0.000 1.037 88 V CA -0.280 61.976 62.300 -0.074 0.000 0.900 88 V CB 1.609 33.396 31.823 -0.060 0.000 0.983 88 V HN 0.661 nan 8.190 nan 0.000 0.459 89 D N 4.116 124.472 120.400 -0.074 0.000 2.476 89 D HA 0.333 4.973 4.640 -0.000 0.000 0.251 89 D C 0.417 176.685 176.300 -0.054 0.000 1.291 89 D CA -0.389 53.571 54.000 -0.067 0.000 0.939 89 D CB 1.722 42.481 40.800 -0.067 0.000 1.221 89 D HN 0.378 nan 8.370 nan 0.000 0.567 90 L N 2.032 123.226 121.223 -0.049 0.000 2.554 90 L HA 0.080 4.419 4.340 -0.000 0.000 0.226 90 L C 0.662 177.513 176.870 -0.032 0.000 1.137 90 L CA 0.078 54.895 54.840 -0.038 0.000 0.863 90 L CB -0.238 41.800 42.059 -0.035 0.000 0.985 90 L HN 0.454 nan 8.230 nan 0.000 0.451 91 D N 0.735 121.115 120.400 -0.032 0.000 2.708 91 D HA -0.217 4.423 4.640 -0.000 0.000 0.236 91 D C 1.068 177.356 176.300 -0.020 0.000 1.146 91 D CA 0.910 54.896 54.000 -0.025 0.000 0.662 91 D CB -0.357 40.429 40.800 -0.023 0.000 1.059 91 D HN 0.328 nan 8.370 nan 0.000 0.428 92 K N -1.090 119.297 120.400 -0.021 0.000 2.141 92 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 92 K C 1.052 177.644 176.600 -0.014 0.000 1.045 92 K CA 1.000 57.276 56.287 -0.017 0.000 0.971 92 K CB 0.212 32.701 32.500 -0.019 0.000 0.795 92 K HN 0.310 nan 8.250 nan 0.000 0.459 93 T N 3.585 118.129 114.554 -0.016 0.000 2.743 93 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 93 T C -2.637 172.057 174.700 -0.009 0.000 0.945 93 T CA -2.384 59.709 62.100 -0.012 0.000 1.030 93 T CB 1.053 69.914 68.868 -0.013 0.000 0.912 93 T HN -0.121 nan 8.240 nan 0.000 0.483 94 P HA 0.637 nan 4.420 nan 0.000 0.276 94 P C 0.408 177.709 177.300 0.003 0.000 1.244 94 P CA 0.269 63.368 63.100 -0.001 0.000 0.801 94 P CB 1.099 32.798 31.700 -0.000 0.000 1.006 95 G N -0.672 108.132 108.800 0.007 0.000 2.325 95 G HA2 0.237 4.197 3.960 -0.000 0.000 0.285 95 G HA3 0.237 4.197 3.960 -0.000 0.000 0.285 95 G C -1.538 173.374 174.900 0.019 0.000 1.303 95 G CA -0.333 44.774 45.100 0.012 0.000 0.970 95 G HN 0.717 nan 8.290 nan 0.000 0.490 96 T N -0.977 113.593 114.554 0.026 0.000 2.893 96 T HA 0.749 5.099 4.350 -0.000 0.000 0.293 96 T C -0.735 173.998 174.700 0.055 0.000 1.027 96 T CA 0.590 62.713 62.100 0.038 0.000 0.988 96 T CB 1.935 70.819 68.868 0.026 0.000 1.043 96 T HN 1.273 nan 8.240 nan 0.000 0.461 97 T N 3.225 117.834 114.554 0.092 0.000 2.909 97 T HA 0.580 4.930 4.350 -0.000 0.000 0.299 97 T C -1.365 173.425 174.700 0.150 0.000 1.073 97 T CA -0.693 61.488 62.100 0.135 0.000 0.999 97 T CB 1.158 70.153 68.868 0.213 0.000 1.098 97 T HN 0.608 nan 8.240 nan 0.000 0.477 98 K N 2.903 123.353 120.400 0.083 0.000 2.159 98 K HA 0.674 4.994 4.320 -0.000 0.000 0.266 98 K C -0.917 175.600 176.600 -0.140 0.000 0.975 98 K CA -0.638 55.615 56.287 -0.056 0.000 0.865 98 K CB 1.133 33.564 32.500 -0.114 0.000 1.087 98 K HN 0.543 nan 8.250 nan 0.000 0.446 99 F N -0.839 118.827 119.950 -0.473 0.000 2.629 99 F HA 0.513 5.039 4.527 -0.000 0.000 0.316 99 F C -1.215 174.183 175.800 -0.669 0.000 1.081 99 F CA -1.099 56.387 58.000 -0.857 0.000 0.954 99 F CB 1.535 39.721 39.000 -1.357 0.000 1.337 99 F HN 0.306 nan 8.300 nan 0.000 0.474 100 Q N 1.580 121.021 119.800 -0.599 0.000 2.347 100 Q HA 0.458 4.797 4.340 -0.000 0.000 0.271 100 Q C -1.673 174.084 176.000 -0.406 0.000 1.064 100 Q CA -0.873 54.621 55.803 -0.516 0.000 0.800 100 Q CB 2.886 31.429 28.738 -0.326 0.000 1.304 100 Q HN 0.604 nan 8.270 nan 0.000 0.438 101 F N 0.917 120.768 119.950 -0.164 0.000 2.563 101 F HA 0.168 4.695 4.527 -0.000 0.000 0.363 101 F C 0.275 176.084 175.800 0.014 0.000 1.123 101 F CA -0.209 57.774 58.000 -0.029 0.000 1.307 101 F CB 0.525 39.595 39.000 0.116 0.000 1.115 101 F HN 0.149 nan 8.300 nan 0.000 0.592 102 V N 5.138 125.216 119.914 0.274 0.000 2.409 102 V HA 0.538 4.657 4.120 -0.000 0.000 0.291 102 V C -0.450 175.817 176.094 0.287 0.000 1.020 102 V CA -0.717 61.705 62.300 0.202 0.000 0.848 102 V CB 1.452 33.348 31.823 0.122 0.000 0.990 102 V HN 0.467 nan 8.190 nan 0.000 0.430 103 L N 3.834 125.197 121.223 0.233 0.000 2.388 103 L HA 0.706 5.046 4.340 -0.000 0.000 0.264 103 L C 0.345 177.287 176.870 0.120 0.000 0.998 103 L CA -0.243 54.715 54.840 0.197 0.000 0.817 103 L CB 2.434 44.594 42.059 0.169 0.000 1.338 103 L HN 0.744 nan 8.230 nan 0.000 0.414 104 S N 0.800 116.553 115.700 0.090 0.000 2.652 104 S HA 0.768 5.238 4.470 -0.000 0.000 0.270 104 S C -0.442 174.176 174.600 0.030 0.000 1.243 104 S CA -0.607 57.627 58.200 0.057 0.000 0.999 104 S CB 1.309 64.540 63.200 0.053 0.000 0.973 104 S HN 0.767 nan 8.310 nan 0.000 0.544 105 N N -1.645 117.067 118.700 0.020 0.000 2.357 105 N HA 0.464 5.204 4.740 -0.000 0.000 0.284 105 N C 0.090 175.600 175.510 0.001 0.000 1.236 105 N CA -0.422 52.629 53.050 0.002 0.000 0.774 105 N CB 1.407 39.893 38.487 -0.001 0.000 1.534 105 N HN 0.585 nan 8.380 nan 0.000 0.478 106 T N -3.522 111.027 114.554 -0.008 0.000 3.086 106 T HA 0.300 4.650 4.350 -0.000 0.000 0.250 106 T C 1.311 176.008 174.700 -0.006 0.000 1.074 106 T CA 0.299 62.396 62.100 -0.006 0.000 0.988 106 T CB -0.231 68.631 68.868 -0.010 0.000 0.988 106 T HN 0.604 nan 8.240 nan 0.000 0.530 107 A N 2.281 125.097 122.820 -0.007 0.000 1.935 107 A HA 0.343 4.663 4.320 -0.000 0.000 0.214 107 A C 1.040 178.623 177.584 -0.001 0.000 1.178 107 A CA 0.784 52.818 52.037 -0.006 0.000 0.640 107 A CB -0.307 18.687 19.000 -0.010 0.000 0.825 107 A HN 0.765 nan 8.150 nan 0.000 0.447 108 N N -3.226 115.476 118.700 0.003 0.000 3.243 108 N HA 0.246 4.986 4.740 -0.000 0.000 0.280 108 N C -0.144 175.373 175.510 0.012 0.000 1.545 108 N CA 0.233 53.287 53.050 0.007 0.000 0.854 108 N CB 0.150 38.641 38.487 0.007 0.000 1.612 108 N HN -0.065 nan 8.380 nan 0.000 0.577 109 T N -2.547 112.016 114.554 0.014 0.000 3.145 109 T HA 0.363 4.713 4.350 -0.000 0.000 0.255 109 T C -0.018 174.695 174.700 0.022 0.000 1.039 109 T CA -0.140 61.971 62.100 0.018 0.000 0.928 109 T CB -0.537 68.340 68.868 0.016 0.000 1.029 109 T HN 0.236 nan 8.240 nan 0.000 0.554 110 L N 1.947 123.183 121.223 0.022 0.000 2.371 110 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 110 L C 0.311 177.202 176.870 0.035 0.000 1.124 110 L CA -0.513 54.343 54.840 0.026 0.000 0.816 110 L CB 0.701 42.774 42.059 0.024 0.000 1.129 110 L HN 0.237 nan 8.230 nan 0.000 0.448 111 L N 2.899 124.147 121.223 0.041 0.000 2.436 111 L HA 0.378 4.717 4.340 -0.000 0.000 0.265 111 L C -0.311 176.597 176.870 0.064 0.000 1.168 111 L CA -0.655 54.218 54.840 0.056 0.000 0.815 111 L CB 0.961 43.056 42.059 0.059 0.000 1.109 111 L HN 0.247 nan 8.230 nan 0.000 0.462 112 V N 3.895 123.863 119.914 0.090 0.000 2.427 112 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 112 V C 0.083 176.258 176.094 0.134 0.000 1.034 112 V CA -0.474 61.898 62.300 0.121 0.000 0.893 112 V CB 1.587 33.502 31.823 0.153 0.000 0.982 112 V HN 0.467 nan 8.190 nan 0.000 0.452 113 L N 4.016 125.294 121.223 0.093 0.000 2.346 113 L HA 0.585 4.925 4.340 -0.000 0.000 0.276 113 L C 0.552 177.361 176.870 -0.101 0.000 1.006 113 L CA -0.391 54.456 54.840 0.011 0.000 0.817 113 L CB 2.304 44.344 42.059 -0.031 0.000 1.272 113 L HN 0.800 nan 8.230 nan 0.000 0.421 114 S N 2.149 117.635 115.700 -0.357 0.000 2.603 114 S HA 0.499 4.969 4.470 -0.000 0.000 0.268 114 S C -2.480 171.887 174.600 -0.388 0.000 1.317 114 S CA -1.167 56.544 58.200 -0.815 0.000 1.012 114 S CB 0.750 63.303 63.200 -1.079 0.000 0.926 114 S HN 0.309 nan 8.310 nan 0.000 0.539 115 P HA 0.150 nan 4.420 nan 0.000 0.269 115 P C -0.587 176.549 177.300 -0.274 0.000 1.217 115 P CA -0.138 62.845 63.100 -0.195 0.000 0.783 115 P CB 0.136 31.779 31.700 -0.094 0.000 0.898 116 D N -0.160 120.080 120.400 -0.268 0.000 2.525 116 D HA 0.266 4.906 4.640 -0.000 0.000 0.235 116 D C 0.204 176.228 176.300 -0.460 0.000 1.137 116 D CA 0.936 54.708 54.000 -0.380 0.000 0.868 116 D CB 0.158 40.801 40.800 -0.261 0.000 1.180 116 D HN 0.323 nan 8.370 nan 0.000 0.465 117 A N 2.544 124.872 122.820 -0.820 0.000 2.430 117 A HA 0.624 4.944 4.320 -0.000 0.000 0.300 117 A C -0.725 176.424 177.584 -0.725 0.000 1.124 117 A CA -0.685 50.851 52.037 -0.834 0.000 0.766 117 A CB 1.611 19.915 19.000 -1.161 0.000 1.328 117 A HN 0.488 nan 8.150 nan 0.000 0.424 118 Q N 0.443 120.096 119.800 -0.244 0.000 2.375 118 Q HA 0.525 4.864 4.340 -0.000 0.000 0.271 118 Q C -1.383 174.745 176.000 0.214 0.000 1.074 118 Q CA -0.772 55.040 55.803 0.016 0.000 0.808 118 Q CB 2.326 31.058 28.738 -0.009 0.000 1.327 118 Q HN 0.592 nan 8.270 nan 0.000 0.441 119 I N 3.359 124.078 120.570 0.248 0.000 2.404 119 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 119 I C -0.254 175.915 176.117 0.087 0.000 0.992 119 I CA -0.565 60.828 61.300 0.155 0.000 1.149 119 I CB 1.359 39.416 38.000 0.096 0.000 1.315 119 I HN 0.551 nan 8.210 nan 0.000 0.446 120 I N 5.804 126.407 120.570 0.055 0.000 2.362 120 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 120 I C -0.247 175.882 176.117 0.020 0.000 0.994 120 I CA -0.665 60.655 61.300 0.033 0.000 1.158 120 I CB 1.321 39.336 38.000 0.026 0.000 1.315 120 I HN 0.397 nan 8.210 nan 0.000 0.451 121 N N 5.367 124.076 118.700 0.014 0.000 2.426 121 N HA 0.377 5.116 4.740 -0.000 0.000 0.275 121 N C -0.510 175.001 175.510 0.003 0.000 1.019 121 N CA -0.496 52.556 53.050 0.003 0.000 0.941 121 N CB 1.510 39.995 38.487 -0.002 0.000 1.123 121 N HN 0.443 nan 8.380 nan 0.000 0.486 122 R N 2.906 123.406 120.500 -0.000 0.000 2.363 122 R HA 0.419 4.759 4.340 -0.000 0.000 0.297 122 R C -2.532 173.766 176.300 -0.004 0.000 1.208 122 R CA -1.632 54.468 56.100 -0.000 0.000 1.121 122 R CB 0.784 31.085 30.300 0.002 0.000 1.124 122 R HN 0.367 nan 8.270 nan 0.000 0.561 123 P HA 0.005 nan 4.420 nan 0.000 0.271 123 P C -0.610 176.687 177.300 -0.006 0.000 1.233 123 P CA -0.279 62.817 63.100 -0.007 0.000 0.789 123 P CB 0.726 32.422 31.700 -0.007 0.000 0.951 124 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 124 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 124 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 124 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481