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 3kh3_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.065 52.037 0.046 0.000 0.836 2 A CB 0.000 19.024 19.000 0.039 0.000 0.831 3 T N 1.108 115.698 114.554 0.060 0.000 2.907 3 T HA 0.505 4.856 4.350 0.002 0.000 0.298 3 T C -0.035 174.720 174.700 0.092 0.000 1.017 3 T CA 0.115 62.252 62.100 0.062 0.000 1.118 3 T CB 1.173 70.071 68.868 0.050 0.000 0.948 3 T HN 0.474 nan 8.240 nan 0.000 0.531 4 K N 0.663 121.116 120.400 0.089 0.000 2.426 4 K HA 0.774 5.096 4.320 0.002 0.000 0.251 4 K C -0.860 175.794 176.600 0.091 0.000 0.941 4 K CA -0.954 55.406 56.287 0.123 0.000 0.808 4 K CB 2.576 35.152 32.500 0.126 0.000 1.265 4 K HN 0.713 nan 8.250 nan 0.000 0.432 5 A N 1.053 123.951 122.820 0.129 0.000 2.569 5 A HA 0.849 5.170 4.320 0.002 0.000 0.290 5 A C -1.652 176.032 177.584 0.167 0.000 1.136 5 A CA -0.717 51.367 52.037 0.079 0.000 0.710 5 A CB 2.042 21.002 19.000 -0.066 0.000 1.303 5 A HN 0.391 nan 8.150 nan 0.000 0.413 6 V N -0.951 119.033 119.914 0.116 0.000 3.147 6 V HA 0.696 4.817 4.120 0.002 0.000 0.306 6 V C -1.524 174.632 176.094 0.104 0.000 1.209 6 V CA -0.140 62.225 62.300 0.109 0.000 1.023 6 V CB 1.917 33.745 31.823 0.008 0.000 1.059 6 V HN 1.844 nan 8.190 nan 0.000 0.435 7 C N 4.915 124.278 119.300 0.105 0.000 2.642 7 C HA 0.720 5.182 4.460 0.002 0.000 0.344 7 C C -0.975 174.037 174.990 0.036 0.000 1.110 7 C CA -0.360 58.708 59.018 0.084 0.000 1.298 7 C CB 0.790 28.633 27.740 0.172 0.000 1.827 7 C HN 0.800 nan 8.230 nan 0.000 0.467 8 V N 7.562 127.484 119.914 0.014 0.000 2.334 8 V HA 0.290 4.411 4.120 0.002 0.000 0.267 8 V C 0.296 176.392 176.094 0.004 0.000 1.040 8 V CA -0.037 62.263 62.300 -0.001 0.000 0.866 8 V CB 0.867 32.684 31.823 -0.009 0.000 1.019 8 V HN 0.765 nan 8.190 nan 0.000 0.468 9 L N 6.536 127.764 121.223 0.008 0.000 2.360 9 L HA 0.441 4.782 4.340 0.002 0.000 0.276 9 L C 0.385 177.250 176.870 -0.010 0.000 1.121 9 L CA 0.397 55.242 54.840 0.009 0.000 0.845 9 L CB 0.340 42.414 42.059 0.026 0.000 1.143 9 L HN 0.563 nan 8.230 nan 0.000 0.452 10 K N 1.789 122.180 120.400 -0.015 0.000 2.533 10 K HA 0.823 5.144 4.320 0.002 0.000 0.272 10 K C -0.540 176.043 176.600 -0.028 0.000 0.985 10 K CA -0.821 55.453 56.287 -0.022 0.000 0.876 10 K CB 2.714 35.202 32.500 -0.019 0.000 1.452 10 K HN 0.691 nan 8.250 nan 0.000 0.439 11 G N -0.156 108.627 108.800 -0.029 0.000 2.619 11 G HA2 0.111 4.072 3.960 0.002 0.000 0.305 11 G HA3 0.111 4.072 3.960 0.002 0.000 0.305 11 G C -0.467 174.417 174.900 -0.027 0.000 1.330 11 G CA -0.426 44.655 45.100 -0.032 0.000 0.789 11 G HN 0.499 nan 8.290 nan 0.000 0.487 12 D N -0.436 119.949 120.400 -0.026 0.000 2.178 12 D HA 0.030 4.671 4.640 0.002 0.000 0.201 12 D C 1.584 177.873 176.300 -0.018 0.000 0.980 12 D CA 1.664 55.652 54.000 -0.020 0.000 0.842 12 D CB 0.123 40.912 40.800 -0.018 0.000 0.948 12 D HN 0.464 nan 8.370 nan 0.000 0.472 13 G N 0.188 108.976 108.800 -0.020 0.000 2.857 13 G HA2 0.295 4.256 3.960 0.002 0.000 0.217 13 G HA3 0.295 4.256 3.960 0.002 0.000 0.217 13 G C -1.772 173.115 174.900 -0.021 0.000 1.357 13 G CA -0.469 44.620 45.100 -0.018 0.000 1.033 13 G HN -0.086 nan 8.290 nan 0.000 0.571 14 P HA 0.063 nan 4.420 nan 0.000 0.233 14 P C 0.434 177.715 177.300 -0.033 0.000 1.167 14 P CA 0.127 63.213 63.100 -0.023 0.000 0.770 14 P CB 0.087 31.776 31.700 -0.019 0.000 0.837 15 V N 2.745 122.634 119.914 -0.042 0.000 2.485 15 V HA 0.074 4.195 4.120 0.002 0.000 0.287 15 V C 0.611 176.676 176.094 -0.048 0.000 1.022 15 V CA 0.481 62.746 62.300 -0.059 0.000 1.067 15 V CB -0.470 31.306 31.823 -0.078 0.000 0.967 15 V HN 0.336 nan 8.190 nan 0.000 0.479 16 Q N 3.918 123.689 119.800 -0.048 0.000 2.575 16 Q HA 0.868 5.209 4.340 0.002 0.000 0.290 16 Q C -0.510 175.464 176.000 -0.042 0.000 0.963 16 Q CA -0.774 55.006 55.803 -0.038 0.000 0.783 16 Q CB 2.638 31.358 28.738 -0.030 0.000 1.467 16 Q HN 0.844 nan 8.270 nan 0.000 0.402 17 G N 0.246 109.025 108.800 -0.035 0.000 2.349 17 G HA2 0.484 4.445 3.960 0.002 0.000 0.294 17 G HA3 0.484 4.445 3.960 0.002 0.000 0.294 17 G C -1.906 172.972 174.900 -0.038 0.000 1.380 17 G CA -0.833 44.242 45.100 -0.042 0.000 0.811 17 G HN 0.551 nan 8.290 nan 0.000 0.519 18 I N 0.729 121.264 120.570 -0.058 0.000 2.498 18 I HA 0.466 4.638 4.170 0.002 0.000 0.290 18 I C -0.875 175.165 176.117 -0.128 0.000 1.032 18 I CA -0.899 60.356 61.300 -0.076 0.000 1.073 18 I CB 1.952 39.902 38.000 -0.084 0.000 1.251 18 I HN 0.194 nan 8.210 nan 0.000 0.426 19 I N 5.317 125.807 120.570 -0.133 0.000 2.466 19 I HA 0.341 4.512 4.170 0.002 0.000 0.289 19 I C -0.525 175.359 176.117 -0.389 0.000 1.026 19 I CA -0.653 60.496 61.300 -0.252 0.000 1.078 19 I CB 1.761 39.690 38.000 -0.119 0.000 1.249 19 I HN 0.557 nan 8.210 nan 0.000 0.429 20 N N 5.303 123.554 118.700 -0.749 0.000 2.456 20 N HA 0.664 5.405 4.740 0.002 0.000 0.296 20 N C -1.261 173.760 175.510 -0.815 0.000 1.102 20 N CA -0.289 52.245 53.050 -0.859 0.000 0.924 20 N CB 1.542 39.007 38.487 -1.703 0.000 1.186 20 N HN 0.231 nan 8.380 nan 0.000 0.492 21 F N 0.179 119.990 119.950 -0.232 0.000 2.546 21 F HA 0.450 4.978 4.527 0.002 0.000 0.320 21 F C 0.044 175.935 175.800 0.152 0.000 1.076 21 F CA -0.705 57.306 58.000 0.017 0.000 0.928 21 F CB 1.980 40.989 39.000 0.015 0.000 1.189 21 F HN 0.345 nan 8.300 nan 0.000 0.465 22 E N 2.350 122.809 120.200 0.432 0.000 2.334 22 E HA 0.162 4.513 4.350 0.002 0.000 0.280 22 E C -1.731 175.010 176.600 0.234 0.000 0.899 22 E CA -0.563 56.041 56.400 0.340 0.000 0.813 22 E CB 1.389 31.335 29.700 0.411 0.000 1.318 22 E HN 0.718 nan 8.360 nan 0.000 0.399 23 Q N 4.921 124.827 119.800 0.175 0.000 2.372 23 Q HA 0.267 4.608 4.340 0.002 0.000 0.259 23 Q C 0.280 176.335 176.000 0.093 0.000 0.993 23 Q CA -0.396 55.483 55.803 0.127 0.000 0.854 23 Q CB 1.022 29.826 28.738 0.112 0.000 1.231 23 Q HN 0.520 nan 8.270 nan 0.000 0.462 24 K N 2.216 122.661 120.400 0.076 0.000 2.097 24 K HA -0.030 4.291 4.320 0.002 0.000 0.205 24 K C -0.246 176.380 176.600 0.044 0.000 1.050 24 K CA 1.094 57.414 56.287 0.054 0.000 0.938 24 K CB 0.363 32.886 32.500 0.039 0.000 0.718 24 K HN 0.601 nan 8.250 nan 0.000 0.442 25 E N -0.491 119.735 120.200 0.043 0.000 2.292 25 E HA 0.079 4.430 4.350 0.002 0.000 0.272 25 E C 0.304 176.924 176.600 0.033 0.000 0.881 25 E CA -0.248 56.172 56.400 0.033 0.000 0.754 25 E CB 2.004 31.719 29.700 0.026 0.000 1.201 25 E HN -0.002 nan 8.360 nan 0.000 0.425 26 S N 2.250 117.966 115.700 0.026 0.000 2.392 26 S HA -0.264 4.207 4.470 0.002 0.000 0.232 26 S C 1.347 175.957 174.600 0.017 0.000 1.041 26 S CA 1.814 60.028 58.200 0.022 0.000 1.026 26 S CB -0.366 62.842 63.200 0.013 0.000 0.845 26 S HN 0.702 nan 8.310 nan 0.000 0.465 27 N N 2.523 121.232 118.700 0.014 0.000 2.398 27 N HA 0.162 4.904 4.740 0.002 0.000 0.188 27 N C 0.673 176.195 175.510 0.020 0.000 1.122 27 N CA 0.635 53.689 53.050 0.008 0.000 0.866 27 N CB -0.437 38.052 38.487 0.003 0.000 0.970 27 N HN 0.508 nan 8.380 nan 0.000 0.462 28 G N 0.983 109.801 108.800 0.032 0.000 2.642 28 G HA2 0.529 4.490 3.960 0.002 0.000 0.291 28 G HA3 0.529 4.490 3.960 0.002 0.000 0.291 28 G C -2.733 172.202 174.900 0.057 0.000 1.345 28 G CA -1.235 43.889 45.100 0.039 0.000 1.043 28 G HN 0.094 nan 8.290 nan 0.000 0.528 29 P HA 0.380 nan 4.420 nan 0.000 0.278 29 P C -0.851 176.510 177.300 0.101 0.000 1.258 29 P CA -0.411 62.736 63.100 0.079 0.000 0.811 29 P CB 1.792 33.532 31.700 0.066 0.000 1.063 30 V N 2.476 122.469 119.914 0.131 0.000 2.357 30 V HA 0.234 4.355 4.120 0.002 0.000 0.284 30 V C 0.662 176.869 176.094 0.189 0.000 1.018 30 V CA -0.620 61.788 62.300 0.179 0.000 0.841 30 V CB 0.876 32.836 31.823 0.228 0.000 0.991 30 V HN 0.437 nan 8.190 nan 0.000 0.437 31 K N 3.536 124.053 120.400 0.196 0.000 2.322 31 K HA 0.539 4.860 4.320 0.002 0.000 0.283 31 K C -0.850 175.918 176.600 0.280 0.000 1.042 31 K CA -0.309 56.101 56.287 0.204 0.000 0.958 31 K CB 1.592 34.182 32.500 0.150 0.000 0.984 31 K HN 0.456 nan 8.250 nan 0.000 0.473 32 V N 4.294 124.329 119.914 0.202 0.000 2.444 32 V HA 0.485 4.606 4.120 0.002 0.000 0.294 32 V C -0.862 175.331 176.094 0.166 0.000 1.022 32 V CA -0.828 61.481 62.300 0.014 0.000 0.850 32 V CB 0.394 32.172 31.823 -0.075 0.000 0.992 32 V HN 0.937 nan 8.190 nan 0.000 0.426 33 W N 3.803 124.992 121.300 -0.185 0.000 3.137 33 W HA 0.932 5.594 4.660 0.002 0.000 0.324 33 W C -0.184 176.265 176.519 -0.116 0.000 1.253 33 W CA -0.082 57.193 57.345 -0.117 0.000 1.183 33 W CB 1.429 30.847 29.460 -0.071 0.000 1.424 33 W HN 0.995 nan 8.180 nan 0.000 0.566 34 G N 0.417 109.148 108.800 -0.115 0.000 2.351 34 G HA2 0.422 4.383 3.960 0.002 0.000 0.279 34 G HA3 0.422 4.383 3.960 0.002 0.000 0.279 34 G C -1.713 173.141 174.900 -0.077 0.000 1.297 34 G CA -0.329 44.649 45.100 -0.204 0.000 0.886 34 G HN 1.064 nan 8.290 nan 0.000 0.493 35 S N -0.447 115.199 115.700 -0.090 0.000 2.736 35 S HA 0.694 5.166 4.470 0.002 0.000 0.285 35 S C -0.587 173.965 174.600 -0.080 0.000 1.163 35 S CA -0.628 57.532 58.200 -0.067 0.000 1.025 35 S CB 0.336 63.516 63.200 -0.033 0.000 1.030 35 S HN 0.623 nan 8.310 nan 0.000 0.486 36 I N 4.905 125.416 120.570 -0.100 0.000 2.460 36 I HA 0.556 4.728 4.170 0.002 0.000 0.298 36 I C -0.051 176.015 176.117 -0.086 0.000 0.989 36 I CA -0.779 60.463 61.300 -0.098 0.000 1.173 36 I CB 1.902 39.822 38.000 -0.134 0.000 1.338 36 I HN 0.611 nan 8.210 nan 0.000 0.456 37 K N 2.191 122.547 120.400 -0.074 0.000 2.439 37 K HA 0.797 5.119 4.320 0.002 0.000 0.260 37 K C 0.301 176.862 176.600 -0.065 0.000 1.032 37 K CA -0.634 55.616 56.287 -0.061 0.000 0.882 37 K CB 1.798 34.273 32.500 -0.042 0.000 1.420 37 K HN 0.714 nan 8.250 nan 0.000 0.455 38 G N 0.156 108.926 108.800 -0.050 0.000 2.136 38 G HA2 -0.219 3.742 3.960 0.002 0.000 0.242 38 G HA3 -0.219 3.742 3.960 0.002 0.000 0.242 38 G C -0.451 174.412 174.900 -0.061 0.000 0.989 38 G CA 0.232 45.304 45.100 -0.045 0.000 0.682 38 G HN 0.335 nan 8.290 nan 0.000 0.522 39 L N 1.363 122.539 121.223 -0.079 0.000 2.325 39 L HA 0.571 4.913 4.340 0.002 0.000 0.279 39 L C 1.460 178.344 176.870 0.023 0.000 1.054 39 L CA -0.238 54.526 54.840 -0.127 0.000 0.804 39 L CB 1.527 43.433 42.059 -0.255 0.000 1.200 39 L HN 0.349 nan 8.230 nan 0.000 0.436 40 T N 0.193 114.823 114.554 0.128 0.000 2.902 40 T HA 0.025 4.377 4.350 0.002 0.000 0.301 40 T C 0.183 175.027 174.700 0.238 0.000 1.012 40 T CA -0.539 61.671 62.100 0.183 0.000 1.151 40 T CB 0.589 69.570 68.868 0.189 0.000 0.946 40 T HN 0.671 nan 8.240 nan 0.000 0.542 41 E N 2.386 122.652 120.200 0.110 0.000 2.465 41 E HA 0.400 4.751 4.350 0.002 0.000 0.260 41 E C 0.817 177.440 176.600 0.039 0.000 0.980 41 E CA 0.794 57.238 56.400 0.073 0.000 0.927 41 E CB -0.488 29.233 29.700 0.035 0.000 0.934 41 E HN 1.169 nan 8.360 nan 0.000 0.459 42 G N 2.577 111.393 108.800 0.026 0.000 2.342 42 G HA2 -0.163 3.798 3.960 0.002 0.000 0.220 42 G HA3 -0.163 3.798 3.960 0.002 0.000 0.220 42 G C -1.040 173.807 174.900 -0.088 0.000 1.243 42 G CA -0.529 44.546 45.100 -0.041 0.000 1.083 42 G HN 0.556 nan 8.290 nan 0.000 0.500 43 L N 1.590 122.719 121.223 -0.156 0.000 2.397 43 L HA 0.570 4.912 4.340 0.002 0.000 0.271 43 L C 0.476 177.138 176.870 -0.347 0.000 1.148 43 L CA -0.160 54.595 54.840 -0.141 0.000 0.825 43 L CB 0.865 42.880 42.059 -0.073 0.000 1.117 43 L HN 0.581 nan 8.230 nan 0.000 0.456 44 H N 1.284 120.366 119.070 0.021 0.000 2.771 44 H HA 0.318 4.875 4.556 0.002 0.000 0.361 44 H C -0.078 175.291 175.328 0.067 0.000 1.108 44 H CA -0.708 55.373 56.048 0.054 0.000 1.201 44 H CB 1.900 31.684 29.762 0.037 0.000 1.681 44 H HN 0.729 nan 8.280 nan 0.000 0.534 45 G N 1.117 110.049 108.800 0.221 0.000 2.491 45 G HA2 0.243 4.204 3.960 0.002 0.000 0.238 45 G HA3 0.243 4.204 3.960 0.002 0.000 0.238 45 G C -1.057 173.846 174.900 0.005 0.000 1.277 45 G CA 0.133 45.275 45.100 0.070 0.000 0.851 45 G HN 0.374 nan 8.290 nan 0.000 0.573 46 F N 2.087 121.597 119.950 -0.732 0.000 3.164 46 F HA 0.402 4.930 4.527 0.002 0.000 0.375 46 F C -0.805 174.672 175.800 -0.539 0.000 1.257 46 F CA -0.986 56.760 58.000 -0.423 0.000 1.171 46 F CB 0.721 39.627 39.000 -0.156 0.000 1.588 46 F HN 0.625 nan 8.300 nan 0.000 0.604 47 H N 2.503 121.491 119.070 -0.137 0.000 2.895 47 H HA 0.694 5.251 4.556 0.002 0.000 0.373 47 H C -1.170 174.078 175.328 -0.134 0.000 1.174 47 H CA -1.350 54.569 56.048 -0.214 0.000 1.144 47 H CB 2.213 31.718 29.762 -0.428 0.000 1.793 47 H HN 0.161 nan 8.280 nan 0.000 0.551 48 V N 3.206 123.122 119.914 0.003 0.000 2.385 48 V HA 0.105 4.226 4.120 0.002 0.000 0.269 48 V C 0.187 176.319 176.094 0.063 0.000 1.043 48 V CA -0.298 62.024 62.300 0.036 0.000 0.906 48 V CB 0.005 31.840 31.823 0.019 0.000 0.995 48 V HN 0.742 nan 8.190 nan 0.000 0.467 49 H N 2.699 121.734 119.070 -0.057 0.000 2.495 49 H HA 0.230 4.787 4.556 0.002 0.000 0.350 49 H C 0.869 176.108 175.328 -0.148 0.000 1.202 49 H CA -0.433 55.584 56.048 -0.052 0.000 1.322 49 H CB 2.121 31.875 29.762 -0.013 0.000 1.544 49 H HN 0.715 nan 8.280 nan 0.000 0.565 50 E N 1.343 121.467 120.200 -0.126 0.000 2.031 50 E HA -0.111 4.241 4.350 0.002 0.000 0.193 50 E C -0.426 175.876 176.600 -0.497 0.000 0.994 50 E CA 1.082 57.217 56.400 -0.441 0.000 0.800 50 E CB 0.228 29.412 29.700 -0.860 0.000 0.752 50 E HN 0.238 nan 8.360 nan 0.000 0.447 51 F N -0.613 119.339 119.950 0.004 0.000 2.421 51 F HA 0.401 4.929 4.527 0.002 0.000 0.337 51 F C 1.040 176.813 175.800 -0.045 0.000 1.105 51 F CA -0.767 57.216 58.000 -0.029 0.000 1.049 51 F CB 1.685 40.684 39.000 -0.002 0.000 1.139 51 F HN -0.094 nan 8.300 nan 0.000 0.479 52 G N 1.220 110.100 108.800 0.134 0.000 3.452 52 G HA2 0.013 3.974 3.960 0.002 0.000 0.258 52 G HA3 0.013 3.974 3.960 0.002 0.000 0.258 52 G C -0.505 174.423 174.900 0.046 0.000 1.305 52 G CA -0.119 45.007 45.100 0.044 0.000 1.514 52 G HN 0.505 nan 8.290 nan 0.000 0.593 53 D N 0.049 120.497 120.400 0.079 0.000 2.280 53 D HA 0.189 4.830 4.640 0.002 0.000 0.236 53 D C 0.115 176.426 176.300 0.018 0.000 1.082 53 D CA -0.561 53.456 54.000 0.030 0.000 0.834 53 D CB 1.272 42.077 40.800 0.008 0.000 1.100 53 D HN 0.033 nan 8.370 nan 0.000 0.486 54 N N 1.606 120.304 118.700 -0.003 0.000 2.200 54 N HA 0.070 4.811 4.740 0.002 0.000 0.224 54 N C 1.128 176.629 175.510 -0.015 0.000 1.179 54 N CA -0.062 52.982 53.050 -0.010 0.000 0.877 54 N CB 0.632 39.110 38.487 -0.014 0.000 1.072 54 N HN 0.251 nan 8.380 nan 0.000 0.519 55 T N -0.117 114.427 114.554 -0.017 0.000 2.570 55 T HA -0.193 4.159 4.350 0.002 0.000 0.266 55 T C 1.100 175.790 174.700 -0.017 0.000 1.071 55 T CA 1.773 63.860 62.100 -0.020 0.000 1.172 55 T CB -0.228 68.623 68.868 -0.028 0.000 0.864 55 T HN 0.339 nan 8.240 nan 0.000 0.421 56 A N 0.767 123.578 122.820 -0.015 0.000 3.159 56 A HA 0.635 4.956 4.320 0.002 0.000 0.301 56 A C 1.075 178.652 177.584 -0.012 0.000 1.271 56 A CA 0.330 52.360 52.037 -0.012 0.000 0.998 56 A CB -0.943 18.051 19.000 -0.009 0.000 1.101 56 A HN 0.870 nan 8.150 nan 0.000 0.610 57 G N -0.891 107.899 108.800 -0.016 0.000 2.512 57 G HA2 -0.281 3.680 3.960 0.002 0.000 0.240 57 G HA3 -0.281 3.680 3.960 0.002 0.000 0.240 57 G C 0.979 175.862 174.900 -0.028 0.000 1.246 57 G CA -0.124 44.964 45.100 -0.021 0.000 0.919 57 G HN 0.743 nan 8.290 nan 0.000 0.577 58 c N 0.556 119.130 118.600 -0.043 0.000 2.446 58 c HA 0.132 4.703 4.570 0.002 0.000 0.279 58 c C 3.173 177.228 174.090 -0.057 0.000 1.366 58 c CA 2.014 58.301 56.329 -0.070 0.000 1.763 58 c CB -1.530 40.915 42.510 -0.108 0.000 1.929 58 c HN 0.853 nan 8.230 nan 0.000 0.509 59 T N 1.034 115.573 114.554 -0.026 0.000 2.803 59 T HA -0.149 4.202 4.350 0.002 0.000 0.269 59 T C 1.854 176.579 174.700 0.042 0.000 1.052 59 T CA 1.859 63.964 62.100 0.008 0.000 1.136 59 T CB -0.306 68.571 68.868 0.014 0.000 0.864 59 T HN 0.607 nan 8.240 nan 0.000 0.467 60 S N 1.665 117.384 115.700 0.031 0.000 2.442 60 S HA 0.030 4.501 4.470 0.002 0.000 0.236 60 S C 2.501 177.179 174.600 0.130 0.000 1.007 60 S CA 0.661 58.892 58.200 0.052 0.000 0.965 60 S CB -0.467 62.742 63.200 0.015 0.000 0.773 60 S HN 0.630 nan 8.310 nan 0.000 0.504 61 A N 1.290 124.178 122.820 0.113 0.000 2.131 61 A HA 0.362 4.683 4.320 0.002 0.000 0.220 61 A C 1.545 179.314 177.584 0.309 0.000 1.158 61 A CA 1.144 53.282 52.037 0.167 0.000 0.665 61 A CB -1.203 17.792 19.000 -0.010 0.000 0.795 61 A HN 0.908 nan 8.150 nan 0.000 0.460 62 G N -1.169 107.824 108.800 0.321 0.000 2.593 62 G HA2 -0.163 3.798 3.960 0.002 0.000 0.237 62 G HA3 -0.163 3.798 3.960 0.002 0.000 0.237 62 G C -2.466 172.624 174.900 0.316 0.000 1.312 62 G CA -0.124 45.180 45.100 0.341 0.000 0.896 62 G HN 0.567 nan 8.290 nan 0.000 0.574 63 P HA 0.289 nan 4.420 nan 0.000 0.293 63 P C -0.169 177.073 177.300 -0.096 0.000 1.304 63 P CA -0.567 62.580 63.100 0.078 0.000 0.767 63 P CB 0.354 32.031 31.700 -0.039 0.000 1.247 64 H N -0.789 117.996 119.070 -0.474 0.000 3.001 64 H HA -0.022 4.535 4.556 0.002 0.000 0.334 64 H C -0.029 175.098 175.328 -0.336 0.000 1.034 64 H CA -0.315 55.414 56.048 -0.531 0.000 1.420 64 H CB -0.013 29.499 29.762 -0.416 0.000 1.405 64 H HN 0.281 nan 8.280 nan 0.000 0.593 65 F N 4.137 123.931 119.950 -0.260 0.000 2.557 65 F HA -0.020 4.508 4.527 0.002 0.000 0.384 65 F C 0.236 175.910 175.800 -0.210 0.000 1.057 65 F CA -0.458 57.404 58.000 -0.229 0.000 1.169 65 F CB -0.110 38.787 39.000 -0.171 0.000 1.070 65 F HN 0.462 nan 8.300 nan 0.000 0.554 66 N N 8.130 126.524 118.700 -0.509 0.000 2.711 66 N HA 0.299 5.040 4.740 0.002 0.000 0.263 66 N C -2.234 173.024 175.510 -0.420 0.000 1.667 66 N CA -1.456 51.300 53.050 -0.490 0.000 0.785 66 N CB 0.633 38.835 38.487 -0.474 0.000 1.231 66 N HN 0.272 nan 8.380 nan 0.000 0.503 67 P HA 0.051 nan 4.420 nan 0.000 0.227 67 P C 0.821 178.009 177.300 -0.186 0.000 1.161 67 P CA 0.503 63.408 63.100 -0.324 0.000 0.788 67 P CB 0.653 32.136 31.700 -0.361 0.000 0.822 68 L N -0.444 120.657 121.223 -0.204 0.000 2.629 68 L HA 0.156 4.498 4.340 0.002 0.000 0.230 68 L C 0.268 177.094 176.870 -0.072 0.000 1.151 68 L CA -0.064 54.715 54.840 -0.102 0.000 0.924 68 L CB -0.772 41.234 42.059 -0.087 0.000 1.137 68 L HN -0.125 nan 8.230 nan 0.000 0.457 69 S N 0.259 115.908 115.700 -0.084 0.000 3.614 69 S HA -0.193 4.278 4.470 0.002 0.000 0.360 69 S C 0.540 175.133 174.600 -0.012 0.000 1.023 69 S CA 0.780 58.952 58.200 -0.048 0.000 1.114 69 S CB -1.179 62.000 63.200 -0.034 0.000 0.907 69 S HN 0.538 nan 8.310 nan 0.000 0.470 70 R N 0.475 120.987 120.500 0.020 0.000 2.843 70 R HA 0.509 4.850 4.340 0.002 0.000 0.232 70 R C 0.161 176.523 176.300 0.104 0.000 1.305 70 R CA -0.998 55.124 56.100 0.037 0.000 1.096 70 R CB 0.560 30.860 30.300 -0.001 0.000 1.455 70 R HN 0.052 nan 8.270 nan 0.000 0.520 71 K N 0.802 121.199 120.400 -0.005 0.000 2.098 71 K HA 0.128 4.449 4.320 0.002 0.000 0.257 71 K C -0.198 176.161 176.600 -0.403 0.000 0.999 71 K CA -0.500 55.746 56.287 -0.069 0.000 0.924 71 K CB 0.830 33.290 32.500 -0.068 0.000 1.028 71 K HN 0.497 nan 8.250 nan 0.000 0.466 72 H N -0.653 118.029 119.070 -0.646 0.000 2.852 72 H HA 0.322 4.880 4.556 0.003 0.000 0.362 72 H C 0.183 175.263 175.328 -0.413 0.000 1.122 72 H CA 1.397 56.916 56.048 -0.882 0.000 1.419 72 H CB 0.593 30.050 29.762 -0.509 0.000 1.401 72 H HN 0.744 nan 8.280 nan 0.000 0.609 73 G N 0.992 109.162 108.800 -1.051 0.000 2.488 73 G HA2 0.453 4.414 3.960 0.002 0.000 0.301 73 G HA3 0.453 4.414 3.960 0.002 0.000 0.301 73 G C -0.539 174.046 174.900 -0.525 0.000 1.339 73 G CA -0.465 44.276 45.100 -0.597 0.000 0.803 73 G HN 0.867 nan 8.290 nan 0.000 0.482 74 G N -0.538 108.118 108.800 -0.240 0.000 2.537 74 G HA2 0.549 4.510 3.960 0.002 0.000 0.273 74 G HA3 0.549 4.510 3.960 0.002 0.000 0.273 74 G C -0.814 174.036 174.900 -0.083 0.000 1.189 74 G CA -0.706 44.325 45.100 -0.114 0.000 0.881 74 G HN 0.377 nan 8.290 nan 0.000 0.535 75 P HA -0.078 nan 4.420 nan 0.000 0.217 75 P C 1.289 178.586 177.300 -0.005 0.000 1.150 75 P CA 1.195 64.296 63.100 0.001 0.000 0.832 75 P CB 0.292 32.017 31.700 0.042 0.000 0.787 76 K N -0.585 119.812 120.400 -0.006 0.000 2.217 76 K HA -0.015 4.306 4.320 0.002 0.000 0.202 76 K C 0.482 177.070 176.600 -0.020 0.000 1.051 76 K CA 0.429 56.713 56.287 -0.005 0.000 0.952 76 K CB -0.484 32.015 32.500 -0.002 0.000 0.736 76 K HN 0.205 nan 8.250 nan 0.000 0.453 77 D N 1.590 121.967 120.400 -0.040 0.000 2.472 77 D HA -0.075 4.566 4.640 0.002 0.000 0.237 77 D C 1.017 177.286 176.300 -0.051 0.000 1.141 77 D CA 0.414 54.381 54.000 -0.054 0.000 0.875 77 D CB 1.182 41.930 40.800 -0.087 0.000 1.192 77 D HN 0.209 nan 8.370 nan 0.000 0.450 78 E N 1.565 121.740 120.200 -0.042 0.000 2.046 78 E HA -0.198 4.153 4.350 0.002 0.000 0.190 78 E C 0.217 176.786 176.600 -0.052 0.000 0.982 78 E CA 0.498 56.876 56.400 -0.035 0.000 0.800 78 E CB 0.180 29.866 29.700 -0.024 0.000 0.756 78 E HN 0.271 nan 8.360 nan 0.000 0.449 79 E N 1.387 121.548 120.200 -0.064 0.000 1.795 79 E HA 0.015 4.366 4.350 0.002 0.000 0.261 79 E C -0.891 175.626 176.600 -0.138 0.000 1.238 79 E CA 0.010 56.360 56.400 -0.084 0.000 1.001 79 E CB -0.121 29.534 29.700 -0.075 0.000 1.065 79 E HN 0.246 nan 8.360 nan 0.000 0.418 80 R N 1.802 122.216 120.500 -0.144 0.000 2.817 80 R HA 0.474 4.815 4.340 0.002 0.000 0.268 80 R C -0.738 175.474 176.300 -0.146 0.000 1.027 80 R CA -0.969 55.001 56.100 -0.217 0.000 0.928 80 R CB 0.741 30.941 30.300 -0.167 0.000 1.228 80 R HN 0.315 nan 8.270 nan 0.000 0.469 81 H N -0.186 118.818 119.070 -0.109 0.000 2.629 81 H HA 0.067 4.624 4.556 0.002 0.000 0.357 81 H C 1.122 176.362 175.328 -0.147 0.000 1.121 81 H CA -0.642 55.341 56.048 -0.110 0.000 1.406 81 H CB 1.614 31.373 29.762 -0.004 0.000 1.456 81 H HN 0.277 nan 8.280 nan 0.000 0.579 82 V N 2.704 122.533 119.914 -0.143 0.000 2.324 82 V HA -0.236 3.885 4.120 0.002 0.000 0.250 82 V C 2.261 178.329 176.094 -0.042 0.000 1.060 82 V CA 2.366 64.524 62.300 -0.237 0.000 1.042 82 V CB -0.665 30.804 31.823 -0.591 0.000 0.650 82 V HN 1.072 nan 8.190 nan 0.000 0.450 83 G N -0.910 107.912 108.800 0.036 0.000 2.920 83 G HA2 -0.055 3.906 3.960 0.002 0.000 0.208 83 G HA3 -0.055 3.906 3.960 0.002 0.000 0.208 83 G C 0.172 175.138 174.900 0.109 0.000 1.159 83 G CA -0.104 45.068 45.100 0.121 0.000 0.784 83 G HN 0.443 nan 8.290 nan 0.000 0.535 84 D N 0.897 121.383 120.400 0.144 0.000 2.416 84 D HA 0.169 4.810 4.640 0.002 0.000 0.240 84 D C 1.195 177.584 176.300 0.149 0.000 1.250 84 D CA -0.005 54.120 54.000 0.209 0.000 0.967 84 D CB 1.096 41.933 40.800 0.063 0.000 1.059 84 D HN 0.118 nan 8.370 nan 0.000 0.512 85 L N 1.308 122.622 121.223 0.152 0.000 2.611 85 L HA 0.181 4.522 4.340 0.002 0.000 0.229 85 L C 1.609 178.570 176.870 0.152 0.000 1.137 85 L CA -0.071 54.834 54.840 0.108 0.000 0.901 85 L CB -0.316 41.760 42.059 0.028 0.000 1.098 85 L HN 0.550 nan 8.230 nan 0.000 0.456 86 G N 0.699 109.601 108.800 0.171 0.000 2.514 86 G HA2 -0.265 3.696 3.960 0.002 0.000 0.265 86 G HA3 -0.265 3.696 3.960 0.002 0.000 0.265 86 G C -0.145 174.830 174.900 0.125 0.000 1.150 86 G CA -0.332 44.861 45.100 0.154 0.000 0.959 86 G HN 0.282 nan 8.290 nan 0.000 0.556 87 N N 0.021 118.789 118.700 0.114 0.000 2.362 87 N HA 0.667 5.409 4.740 0.002 0.000 0.299 87 N C -0.156 175.379 175.510 0.042 0.000 1.170 87 N CA 0.329 53.431 53.050 0.086 0.000 0.825 87 N CB 2.054 40.578 38.487 0.060 0.000 1.299 87 N HN 1.349 nan 8.380 nan 0.000 0.502 88 V N -1.841 118.062 119.914 -0.018 0.000 2.735 88 V HA 0.676 4.798 4.120 0.002 0.000 0.310 88 V C -0.075 176.004 176.094 -0.025 0.000 1.061 88 V CA -0.577 61.649 62.300 -0.123 0.000 0.913 88 V CB 1.596 33.180 31.823 -0.398 0.000 1.005 88 V HN 0.509 nan 8.190 nan 0.000 0.428 89 T N 3.670 118.206 114.554 -0.030 0.000 2.771 89 T HA 0.767 5.119 4.350 0.002 0.000 0.281 89 T C 0.071 174.782 174.700 0.019 0.000 0.982 89 T CA 0.117 62.222 62.100 0.008 0.000 0.978 89 T CB 1.317 70.182 68.868 -0.004 0.000 0.930 89 T HN 1.350 nan 8.240 nan 0.000 0.447 90 A N 3.578 126.441 122.820 0.071 0.000 2.304 90 A HA 0.648 4.969 4.320 0.002 0.000 0.323 90 A C -0.020 177.588 177.584 0.040 0.000 1.195 90 A CA -0.923 51.152 52.037 0.064 0.000 0.826 90 A CB 0.435 19.521 19.000 0.143 0.000 1.184 90 A HN 0.837 nan 8.150 nan 0.000 0.496 91 D N 2.389 122.800 120.400 0.018 0.000 2.340 91 D HA 0.234 4.875 4.640 0.002 0.000 0.251 91 D C 0.790 177.098 176.300 0.014 0.000 1.080 91 D CA -0.660 53.347 54.000 0.012 0.000 0.971 91 D CB 0.694 41.496 40.800 0.004 0.000 1.137 91 D HN 0.312 nan 8.370 nan 0.000 0.475 92 K N 1.695 122.101 120.400 0.011 0.000 2.054 92 K HA -0.299 4.022 4.320 0.002 0.000 0.227 92 K C 0.861 177.467 176.600 0.010 0.000 1.019 92 K CA 2.569 58.863 56.287 0.010 0.000 0.978 92 K CB -1.543 30.961 32.500 0.006 0.000 0.782 92 K HN 0.711 nan 8.250 nan 0.000 0.454 93 D N -0.462 119.942 120.400 0.006 0.000 2.323 93 D HA 0.264 4.905 4.640 0.002 0.000 0.239 93 D C 0.953 177.253 176.300 -0.000 0.000 1.129 93 D CA 0.677 54.678 54.000 0.003 0.000 0.865 93 D CB 0.061 40.861 40.800 -0.000 0.000 0.913 93 D HN 0.551 nan 8.370 nan 0.000 0.517 94 G N -0.627 108.175 108.800 0.004 0.000 2.176 94 G HA2 -0.277 3.684 3.960 0.002 0.000 0.253 94 G HA3 -0.277 3.684 3.960 0.002 0.000 0.253 94 G C 0.255 175.144 174.900 -0.018 0.000 0.979 94 G CA 0.077 45.177 45.100 -0.000 0.000 0.641 94 G HN 0.359 nan 8.290 nan 0.000 0.530 95 V N 0.819 120.723 119.914 -0.016 0.000 2.607 95 V HA 0.710 4.831 4.120 0.002 0.000 0.289 95 V C 0.675 176.750 176.094 -0.031 0.000 1.053 95 V CA 0.248 62.531 62.300 -0.028 0.000 0.996 95 V CB 1.682 33.493 31.823 -0.020 0.000 0.995 95 V HN 1.274 nan 8.190 nan 0.000 0.476 96 A N 3.086 125.873 122.820 -0.055 0.000 2.363 96 A HA 0.510 4.831 4.320 0.002 0.000 0.296 96 A C -0.526 177.011 177.584 -0.079 0.000 1.237 96 A CA -0.610 51.387 52.037 -0.068 0.000 0.773 96 A CB 0.373 19.311 19.000 -0.104 0.000 1.153 96 A HN 0.745 nan 8.150 nan 0.000 0.473 97 D N 2.866 123.235 120.400 -0.051 0.000 2.483 97 D HA 0.221 4.862 4.640 0.002 0.000 0.220 97 D C 0.165 176.441 176.300 -0.040 0.000 1.173 97 D CA 0.404 54.384 54.000 -0.033 0.000 0.964 97 D CB 0.994 41.790 40.800 -0.008 0.000 1.046 97 D HN 0.242 nan 8.370 nan 0.000 0.517 98 V N 1.796 121.666 119.914 -0.074 0.000 2.572 98 V HA 0.134 4.255 4.120 0.002 0.000 0.291 98 V C 0.851 176.955 176.094 0.017 0.000 1.039 98 V CA 0.239 62.481 62.300 -0.097 0.000 1.055 98 V CB 1.257 32.959 31.823 -0.201 0.000 0.969 98 V HN 0.425 nan 8.190 nan 0.000 0.482 99 S N 6.263 121.979 115.700 0.027 0.000 2.385 99 S HA 0.542 5.014 4.470 0.002 0.000 0.191 99 S C -0.871 173.768 174.600 0.066 0.000 1.196 99 S CA -0.576 57.671 58.200 0.079 0.000 1.178 99 S CB -0.030 63.201 63.200 0.053 0.000 1.258 99 S HN 0.525 nan 8.310 nan 0.000 0.430 100 I N 2.488 123.116 120.570 0.096 0.000 2.707 100 I HA 0.574 4.745 4.170 0.002 0.000 0.309 100 I C 0.006 176.186 176.117 0.104 0.000 1.001 100 I CA -0.810 60.551 61.300 0.101 0.000 1.129 100 I CB 2.097 40.186 38.000 0.147 0.000 1.308 100 I HN 0.550 nan 8.210 nan 0.000 0.466 101 E N 2.906 123.160 120.200 0.090 0.000 2.260 101 E HA 0.380 4.731 4.350 0.002 0.000 0.266 101 E C -1.916 174.738 176.600 0.090 0.000 0.887 101 E CA -0.507 55.947 56.400 0.089 0.000 0.777 101 E CB 2.139 31.876 29.700 0.061 0.000 1.205 101 E HN 0.576 nan 8.360 nan 0.000 0.414 102 D N 1.423 121.887 120.400 0.107 0.000 2.732 102 D HA 0.367 5.008 4.640 0.002 0.000 0.229 102 D C -0.446 175.916 176.300 0.103 0.000 1.152 102 D CA -0.438 53.624 54.000 0.103 0.000 0.854 102 D CB 2.082 42.953 40.800 0.119 0.000 1.590 102 D HN 0.232 nan 8.370 nan 0.000 0.468 103 S N 0.598 116.351 115.700 0.088 0.000 2.526 103 S HA 0.076 4.547 4.470 0.002 0.000 0.220 103 S C 1.537 176.202 174.600 0.109 0.000 1.017 103 S CA -0.215 58.037 58.200 0.087 0.000 0.930 103 S CB 0.590 63.829 63.200 0.065 0.000 0.856 103 S HN 0.377 nan 8.310 nan 0.000 0.497 104 V N 3.117 123.096 119.914 0.108 0.000 2.379 104 V HA 0.110 4.232 4.120 0.002 0.000 0.243 104 V C 1.243 177.446 176.094 0.182 0.000 1.035 104 V CA 0.694 63.072 62.300 0.130 0.000 1.035 104 V CB -0.593 31.256 31.823 0.043 0.000 0.673 104 V HN 0.570 nan 8.190 nan 0.000 0.457 105 I N -1.046 119.608 120.570 0.140 0.000 3.112 105 I HA 0.426 4.597 4.170 0.002 0.000 0.284 105 I C 0.149 176.380 176.117 0.190 0.000 1.227 105 I CA 0.588 61.986 61.300 0.165 0.000 1.369 105 I CB 0.624 38.718 38.000 0.155 0.000 1.376 105 I HN 0.143 nan 8.210 nan 0.000 0.608 106 S N 2.522 118.330 115.700 0.179 0.000 2.565 106 S HA 0.505 4.976 4.470 0.002 0.000 0.269 106 S C -0.188 174.453 174.600 0.069 0.000 1.153 106 S CA -0.879 57.400 58.200 0.131 0.000 0.835 106 S CB 1.490 64.770 63.200 0.133 0.000 1.122 106 S HN 0.694 nan 8.310 nan 0.000 0.462 107 L N 2.665 123.915 121.223 0.045 0.000 2.685 107 L HA 0.358 4.700 4.340 0.002 0.000 0.233 107 L C 0.016 176.890 176.870 0.007 0.000 1.173 107 L CA -0.051 54.788 54.840 -0.001 0.000 0.961 107 L CB -0.168 41.898 42.059 0.011 0.000 1.217 107 L HN 0.654 nan 8.230 nan 0.000 0.478 108 S N -1.688 114.029 115.700 0.028 0.000 2.548 108 S HA 0.759 5.230 4.470 0.002 0.000 0.278 108 S C -0.215 174.404 174.600 0.032 0.000 1.150 108 S CA -0.194 58.020 58.200 0.022 0.000 0.907 108 S CB 2.153 65.363 63.200 0.017 0.000 1.108 108 S HN 0.385 nan 8.310 nan 0.000 0.459 109 G N 2.634 111.452 108.800 0.030 0.000 2.508 109 G HA2 -0.208 3.753 3.960 0.002 0.000 0.220 109 G HA3 -0.208 3.753 3.960 0.002 0.000 0.220 109 G C 0.294 175.237 174.900 0.072 0.000 1.287 109 G CA 0.405 45.523 45.100 0.029 0.000 0.916 109 G HN 0.844 nan 8.290 nan 0.000 0.574 110 D N -0.356 120.082 120.400 0.063 0.000 2.123 110 D HA -0.110 4.531 4.640 0.002 0.000 0.196 110 D C 1.666 178.160 176.300 0.323 0.000 0.992 110 D CA 1.567 55.654 54.000 0.144 0.000 0.833 110 D CB -0.097 40.757 40.800 0.090 0.000 0.954 110 D HN 0.602 nan 8.370 nan 0.000 0.455 111 H N -0.767 118.370 119.070 0.112 0.000 2.536 111 H HA 0.089 4.646 4.556 0.002 0.000 0.276 111 H C 0.658 176.129 175.328 0.239 0.000 1.019 111 H CA -0.887 55.270 56.048 0.181 0.000 1.159 111 H CB 0.183 30.003 29.762 0.096 0.000 1.373 111 H HN 0.061 nan 8.280 nan 0.000 0.584 112 C N 2.672 122.120 119.300 0.248 0.000 2.601 112 C HA -0.017 4.445 4.460 0.002 0.000 0.405 112 C C 2.140 177.101 174.990 -0.048 0.000 1.441 112 C CA -0.260 58.807 59.018 0.081 0.000 1.555 112 C CB -1.698 26.060 27.740 0.029 0.000 2.450 112 C HN 0.638 nan 8.230 nan 0.000 0.614 113 I N 4.632 125.135 120.570 -0.111 0.000 3.419 113 I HA 0.271 4.442 4.170 0.002 0.000 0.286 113 I C 0.770 176.700 176.117 -0.313 0.000 1.268 113 I CA 0.128 61.256 61.300 -0.286 0.000 1.414 113 I CB -0.327 37.535 38.000 -0.229 0.000 1.074 113 I HN 0.482 nan 8.210 nan 0.000 0.457 114 I N 3.373 123.802 120.570 -0.236 0.000 2.710 114 I HA 0.145 4.316 4.170 0.002 0.000 0.286 114 I C 1.480 177.493 176.117 -0.174 0.000 1.181 114 I CA 1.297 62.473 61.300 -0.207 0.000 1.430 114 I CB 0.510 38.426 38.000 -0.140 0.000 1.367 114 I HN 0.546 nan 8.210 nan 0.000 0.577 115 G N 4.947 113.655 108.800 -0.152 0.000 2.176 115 G HA2 -0.230 3.732 3.960 0.002 0.000 0.253 115 G HA3 -0.230 3.732 3.960 0.002 0.000 0.253 115 G C 0.308 175.135 174.900 -0.121 0.000 0.979 115 G CA -0.303 44.731 45.100 -0.110 0.000 0.641 115 G HN 0.608 nan 8.290 nan 0.000 0.530 116 R N -0.464 119.925 120.500 -0.185 0.000 2.875 116 R HA 0.679 5.020 4.340 0.002 0.000 0.251 116 R C -0.517 175.705 176.300 -0.131 0.000 1.123 116 R CA -0.478 55.508 56.100 -0.190 0.000 1.064 116 R CB 0.873 30.950 30.300 -0.373 0.000 1.205 116 R HN 0.101 nan 8.270 nan 0.000 0.503 117 T N 1.862 116.369 114.554 -0.078 0.000 2.767 117 T HA 0.263 4.614 4.350 0.002 0.000 0.288 117 T C -0.548 174.143 174.700 -0.016 0.000 0.963 117 T CA -0.513 61.565 62.100 -0.037 0.000 1.019 117 T CB 0.800 69.656 68.868 -0.020 0.000 0.923 117 T HN 0.140 nan 8.240 nan 0.000 0.468 118 L N 4.967 126.183 121.223 -0.011 0.000 2.375 118 L HA 0.714 5.055 4.340 0.002 0.000 0.271 118 L C -0.943 175.931 176.870 0.007 0.000 1.107 118 L CA -0.133 54.709 54.840 0.003 0.000 0.806 118 L CB 1.079 43.174 42.059 0.060 0.000 1.146 118 L HN 0.433 nan 8.230 nan 0.000 0.447 119 V N 5.293 125.226 119.914 0.032 0.000 2.655 119 V HA 0.370 4.491 4.120 0.002 0.000 0.301 119 V C -0.704 175.530 176.094 0.233 0.000 1.082 119 V CA -0.682 61.651 62.300 0.055 0.000 0.899 119 V CB 1.925 33.697 31.823 -0.084 0.000 1.014 119 V HN 0.597 nan 8.190 nan 0.000 0.429 120 V N 5.099 125.135 119.914 0.202 0.000 2.617 120 V HA 0.634 4.755 4.120 0.002 0.000 0.298 120 V C -0.470 175.721 176.094 0.163 0.000 1.048 120 V CA -0.109 62.360 62.300 0.283 0.000 0.964 120 V CB 1.691 33.607 31.823 0.155 0.000 1.004 120 V HN 0.899 nan 8.190 nan 0.000 0.466 121 H N 2.936 122.105 119.070 0.165 0.000 2.771 121 H HA 0.313 4.870 4.556 0.002 0.000 0.367 121 H C 0.442 175.926 175.328 0.260 0.000 1.172 121 H CA -0.125 56.043 56.048 0.199 0.000 1.186 121 H CB 2.363 32.279 29.762 0.257 0.000 1.790 121 H HN 0.868 nan 8.280 nan 0.000 0.556 122 E N 1.814 122.193 120.200 0.298 0.000 2.012 122 E HA -0.113 4.239 4.350 0.002 0.000 0.197 122 E C -0.238 176.537 176.600 0.291 0.000 1.007 122 E CA 1.252 57.807 56.400 0.257 0.000 0.816 122 E CB 0.312 30.108 29.700 0.160 0.000 0.762 122 E HN 0.434 nan 8.360 nan 0.000 0.451 123 K N -0.333 120.195 120.400 0.212 0.000 2.240 123 K HA 0.536 4.857 4.320 0.002 0.000 0.237 123 K C -0.554 176.088 176.600 0.070 0.000 1.027 123 K CA -0.482 55.856 56.287 0.085 0.000 0.937 123 K CB 1.245 33.793 32.500 0.080 0.000 1.171 123 K HN 0.136 nan 8.250 nan 0.000 0.479 124 A N 1.061 123.880 122.820 -0.003 0.000 2.340 124 A HA 0.078 4.399 4.320 0.002 0.000 0.268 124 A C -0.524 177.108 177.584 0.080 0.000 1.100 124 A CA -0.273 51.773 52.037 0.016 0.000 0.803 124 A CB 0.265 19.251 19.000 -0.023 0.000 1.043 124 A HN 0.670 nan 8.150 nan 0.000 0.488 125 D N 1.192 121.666 120.400 0.124 0.000 2.343 125 D HA 0.134 4.775 4.640 0.002 0.000 0.255 125 D C 0.411 176.799 176.300 0.145 0.000 1.187 125 D CA -0.098 54.016 54.000 0.189 0.000 0.875 125 D CB 0.945 41.948 40.800 0.338 0.000 1.136 125 D HN 0.524 nan 8.370 nan 0.000 0.469 126 D N 3.986 124.460 120.400 0.124 0.000 2.352 126 D HA -0.085 4.556 4.640 0.002 0.000 0.232 126 D C 1.130 177.483 176.300 0.089 0.000 1.055 126 D CA -0.071 53.979 54.000 0.084 0.000 0.891 126 D CB -0.535 40.299 40.800 0.056 0.000 0.897 126 D HN 0.564 nan 8.370 nan 0.000 0.529 127 L N -1.332 119.972 121.223 0.136 0.000 4.001 127 L HA -0.260 4.081 4.340 0.002 0.000 0.413 127 L C 1.444 178.315 176.870 0.002 0.000 1.185 127 L CA 0.244 55.116 54.840 0.054 0.000 0.963 127 L CB -2.174 39.897 42.059 0.019 0.000 1.976 127 L HN 0.452 nan 8.230 nan 0.000 0.939 128 G N -0.620 108.238 108.800 0.096 0.000 2.179 128 G HA2 -0.332 3.630 3.960 0.002 0.000 0.260 128 G HA3 -0.332 3.630 3.960 0.002 0.000 0.260 128 G C 0.639 175.549 174.900 0.017 0.000 0.977 128 G CA 0.622 45.756 45.100 0.056 0.000 0.641 128 G HN 0.510 nan 8.290 nan 0.000 0.533 129 K N 0.780 121.189 120.400 0.016 0.000 2.596 129 K HA 0.345 4.666 4.320 0.002 0.000 0.211 129 K C 2.063 178.669 176.600 0.010 0.000 1.046 129 K CA 0.327 56.617 56.287 0.006 0.000 1.202 129 K CB 0.424 32.925 32.500 0.003 0.000 0.925 129 K HN 0.305 nan 8.250 nan 0.000 0.486 130 G N 0.507 109.316 108.800 0.015 0.000 2.494 130 G HA2 0.012 3.973 3.960 0.002 0.000 0.216 130 G HA3 0.012 3.973 3.960 0.002 0.000 0.216 130 G C 1.118 176.022 174.900 0.006 0.000 1.140 130 G CA 0.617 45.725 45.100 0.012 0.000 0.801 130 G HN 0.437 nan 8.290 nan 0.000 0.536 131 G N 0.398 109.200 108.800 0.002 0.000 2.299 131 G HA2 -0.330 3.631 3.960 0.002 0.000 0.237 131 G HA3 -0.330 3.631 3.960 0.002 0.000 0.237 131 G C 0.601 175.499 174.900 -0.002 0.000 1.027 131 G CA 0.604 45.704 45.100 -0.001 0.000 0.619 131 G HN 1.022 nan 8.290 nan 0.000 0.513 132 N N 0.999 119.698 118.700 -0.002 0.000 2.379 132 N HA 0.470 5.211 4.740 0.002 0.000 0.260 132 N C 1.065 176.570 175.510 -0.009 0.000 1.254 132 N CA 0.407 53.454 53.050 -0.004 0.000 0.958 132 N CB 0.705 39.190 38.487 -0.003 0.000 1.208 132 N HN 0.274 nan 8.380 nan 0.000 0.532 133 E N -0.121 120.073 120.200 -0.010 0.000 2.051 133 E HA -0.250 4.101 4.350 0.002 0.000 0.192 133 E C 1.365 177.951 176.600 -0.023 0.000 0.991 133 E CA 1.536 57.928 56.400 -0.014 0.000 0.799 133 E CB -0.244 29.450 29.700 -0.011 0.000 0.748 133 E HN 0.725 nan 8.360 nan 0.000 0.449 134 E N -0.169 120.016 120.200 -0.026 0.000 2.150 134 E HA -0.111 4.241 4.350 0.002 0.000 0.193 134 E C 1.927 178.486 176.600 -0.069 0.000 0.985 134 E CA 1.138 57.511 56.400 -0.045 0.000 0.814 134 E CB -0.524 29.157 29.700 -0.033 0.000 0.752 134 E HN 0.226 nan 8.360 nan 0.000 0.466 135 S N -1.278 114.397 115.700 -0.041 0.000 2.419 135 S HA -0.133 4.338 4.470 0.002 0.000 0.233 135 S C 1.754 176.346 174.600 -0.013 0.000 1.016 135 S CA 1.663 59.846 58.200 -0.028 0.000 0.974 135 S CB -0.405 62.798 63.200 0.005 0.000 0.786 135 S HN 0.342 nan 8.310 nan 0.000 0.492 136 T N 0.994 115.534 114.554 -0.023 0.000 3.118 136 T HA 0.142 4.493 4.350 0.002 0.000 0.260 136 T C 1.450 176.134 174.700 -0.025 0.000 1.139 136 T CA 0.698 62.790 62.100 -0.012 0.000 1.085 136 T CB 0.056 68.913 68.868 -0.017 0.000 0.934 136 T HN 0.448 nan 8.240 nan 0.000 0.518 137 K N 0.164 120.500 120.400 -0.106 0.000 2.324 137 K HA 0.082 4.404 4.320 0.002 0.000 0.222 137 K C 2.464 178.762 176.600 -0.504 0.000 1.107 137 K CA 0.861 57.052 56.287 -0.160 0.000 0.873 137 K CB 0.043 32.464 32.500 -0.130 0.000 1.270 137 K HN 0.204 nan 8.250 nan 0.000 0.456 138 T N -2.432 111.806 114.554 -0.527 0.000 3.037 138 T HA 0.188 4.539 4.350 0.002 0.000 0.251 138 T C 1.344 175.586 174.700 -0.764 0.000 1.079 138 T CA 0.684 62.380 62.100 -0.673 0.000 1.067 138 T CB 0.667 69.388 68.868 -0.244 0.000 0.948 138 T HN 0.421 nan 8.240 nan 0.000 0.496 139 G N 2.191 110.588 108.800 -0.672 0.000 2.159 139 G HA2 -0.340 3.622 3.960 0.002 0.000 0.256 139 G HA3 -0.340 3.622 3.960 0.002 0.000 0.256 139 G C 0.383 175.242 174.900 -0.068 0.000 0.977 139 G CA 0.138 45.060 45.100 -0.296 0.000 0.652 139 G HN 0.714 nan 8.290 nan 0.000 0.531 140 N N -1.714 116.939 118.700 -0.078 0.000 2.693 140 N HA -0.266 4.476 4.740 0.002 0.000 0.249 140 N C 1.456 176.995 175.510 0.048 0.000 1.119 140 N CA 0.920 53.969 53.050 -0.002 0.000 0.717 140 N CB -0.870 37.623 38.487 0.010 0.000 1.071 140 N HN 1.394 nan 8.380 nan 0.000 0.555 141 A N 0.131 122.990 122.820 0.065 0.000 2.238 141 A HA 0.495 4.817 4.320 0.002 0.000 0.208 141 A C 1.544 179.290 177.584 0.270 0.000 1.177 141 A CA 1.314 53.438 52.037 0.145 0.000 0.804 141 A CB -0.173 18.896 19.000 0.115 0.000 0.823 141 A HN 0.913 nan 8.150 nan 0.000 0.482 142 G N -0.351 108.596 108.800 0.245 0.000 2.584 142 G HA2 -0.056 3.906 3.960 0.002 0.000 0.229 142 G HA3 -0.056 3.906 3.960 0.002 0.000 0.229 142 G C 0.363 175.439 174.900 0.293 0.000 1.320 142 G CA 0.184 45.420 45.100 0.228 0.000 0.891 142 G HN 1.703 nan 8.290 nan 0.000 0.573 143 S N -0.471 115.321 115.700 0.153 0.000 2.596 143 S HA 0.539 5.011 4.470 0.002 0.000 0.260 143 S C 0.488 175.033 174.600 -0.092 0.000 1.336 143 S CA 0.457 58.689 58.200 0.053 0.000 0.993 143 S CB 0.862 64.082 63.200 0.032 0.000 0.923 143 S HN 0.826 nan 8.310 nan 0.000 0.567 144 R N 1.248 121.645 120.500 -0.172 0.000 2.204 144 R HA 0.360 4.701 4.340 0.002 0.000 0.341 144 R C 0.599 176.802 176.300 -0.161 0.000 1.035 144 R CA -0.309 55.605 56.100 -0.310 0.000 0.887 144 R CB 0.409 30.542 30.300 -0.278 0.000 1.114 144 R HN 0.625 nan 8.270 nan 0.000 0.473 145 L N 1.353 122.496 121.223 -0.133 0.000 2.049 145 L HA 0.133 4.474 4.340 0.002 0.000 0.203 145 L C 0.866 177.693 176.870 -0.070 0.000 1.074 145 L CA 0.900 55.696 54.840 -0.073 0.000 0.749 145 L CB -0.005 42.019 42.059 -0.059 0.000 0.907 145 L HN 0.577 nan 8.230 nan 0.000 0.439 146 A N -1.296 121.481 122.820 -0.072 0.000 2.549 146 A HA 0.596 4.918 4.320 0.002 0.000 0.297 146 A C -1.012 176.546 177.584 -0.043 0.000 1.061 146 A CA -0.596 51.411 52.037 -0.051 0.000 0.690 146 A CB 1.410 20.386 19.000 -0.040 0.000 1.287 146 A HN 0.362 nan 8.150 nan 0.000 0.402 147 c N -0.624 117.952 118.600 -0.040 0.000 3.318 147 c HA 1.063 5.635 4.570 0.002 0.000 0.322 147 c C 0.075 174.153 174.090 -0.020 0.000 1.398 147 c CA -0.065 56.243 56.329 -0.035 0.000 1.339 147 c CB 1.239 43.700 42.510 -0.083 0.000 1.668 147 c HN 2.364 nan 8.230 nan 0.000 0.462 148 G N -0.047 108.746 108.800 -0.011 0.000 2.667 148 G HA2 0.589 4.551 3.960 0.002 0.000 0.294 148 G HA3 0.589 4.551 3.960 0.002 0.000 0.294 148 G C -1.633 173.261 174.900 -0.010 0.000 1.467 148 G CA -0.456 44.640 45.100 -0.007 0.000 0.852 148 G HN 1.273 nan 8.290 nan 0.000 0.521 149 V N 1.799 121.703 119.914 -0.017 0.000 2.555 149 V HA 0.258 4.379 4.120 0.002 0.000 0.286 149 V C 0.722 176.792 176.094 -0.041 0.000 1.044 149 V CA -0.226 62.054 62.300 -0.032 0.000 1.026 149 V CB 1.134 32.939 31.823 -0.030 0.000 0.981 149 V HN 0.546 nan 8.190 nan 0.000 0.480 150 I N 4.299 124.820 120.570 -0.081 0.000 2.471 150 I HA 0.447 4.618 4.170 0.002 0.000 0.286 150 I C 0.930 176.976 176.117 -0.118 0.000 1.079 150 I CA 0.599 61.824 61.300 -0.126 0.000 1.398 150 I CB 0.813 38.640 38.000 -0.289 0.000 1.403 150 I HN 0.753 nan 8.210 nan 0.000 0.530 151 G N 6.558 115.310 108.800 -0.080 0.000 2.498 151 G HA2 0.652 4.613 3.960 0.002 0.000 0.312 151 G HA3 0.652 4.613 3.960 0.002 0.000 0.312 151 G C -0.589 174.282 174.900 -0.047 0.000 1.230 151 G CA -0.791 44.275 45.100 -0.057 0.000 0.968 151 G HN 0.462 nan 8.290 nan 0.000 0.481 152 I N 1.178 121.725 120.570 -0.037 0.000 2.556 152 I HA 0.353 4.524 4.170 0.002 0.000 0.284 152 I C 0.876 176.992 176.117 -0.001 0.000 1.114 152 I CA 0.057 61.345 61.300 -0.020 0.000 1.418 152 I CB 1.140 39.131 38.000 -0.016 0.000 1.394 152 I HN 0.506 nan 8.210 nan 0.000 0.552 153 A N 6.225 129.054 122.820 0.015 0.000 2.350 153 A HA 0.488 4.809 4.320 0.002 0.000 0.318 153 A C -0.348 177.255 177.584 0.032 0.000 1.132 153 A CA -0.588 51.463 52.037 0.024 0.000 0.811 153 A CB 1.458 20.479 19.000 0.035 0.000 1.313 153 A HN 0.734 nan 8.150 nan 0.000 0.454 154 Q N 0.000 119.819 119.800 0.032 0.000 2.315 154 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 154 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 154 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481