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 3oj6_1_B DATA FIRST_RESID 2 DATA SEQUENCE APEPLSAAGQ NLIDTATSVI NGIPVSDFYS VASAAISDDG RVFSGVNVYH DATA SEQUENCE FNGGPCAELV VLGVAAAAGA TKLTHIVAIA NEGRGILSPC GRCRQVLADL DATA SEQUENCE HPGIKAIVIG KEGPKMVAVE ELLPSIYAWD XDYDR 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 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 P HA 0.296 nan 4.420 nan 0.000 0.265 3 P C -0.290 177.027 177.300 0.027 0.000 1.187 3 P CA 0.168 63.282 63.100 0.024 0.000 0.766 3 P CB 0.507 32.221 31.700 0.023 0.000 0.820 4 E N 3.624 123.846 120.200 0.036 0.000 2.277 4 E HA 0.221 4.571 4.350 0.000 0.000 0.274 4 E C -2.138 174.484 176.600 0.035 0.000 1.022 4 E CA -2.360 54.064 56.400 0.039 0.000 0.853 4 E CB 0.688 30.422 29.700 0.057 0.000 1.086 4 E HN 0.311 nan 8.360 nan 0.000 0.397 5 P HA -0.036 nan 4.420 nan 0.000 0.272 5 P C -0.330 176.981 177.300 0.018 0.000 1.223 5 P CA -0.360 62.752 63.100 0.020 0.000 0.784 5 P CB 0.516 32.224 31.700 0.013 0.000 0.923 6 L N 2.402 123.632 121.223 0.012 0.000 2.601 6 L HA 0.022 4.362 4.340 0.000 0.000 0.277 6 L C 0.691 177.551 176.870 -0.015 0.000 1.219 6 L CA 0.892 55.733 54.840 0.002 0.000 0.915 6 L CB -0.441 41.618 42.059 0.001 0.000 1.160 6 L HN 0.508 nan 8.230 nan 0.000 0.494 7 S N 3.776 119.451 115.700 -0.041 0.000 2.693 7 S HA 0.673 5.143 4.470 0.000 0.000 0.276 7 S C 1.227 175.786 174.600 -0.069 0.000 1.192 7 S CA -0.328 57.835 58.200 -0.063 0.000 0.994 7 S CB 1.268 64.403 63.200 -0.108 0.000 1.012 7 S HN 0.876 nan 8.310 nan 0.000 0.550 8 A N 1.217 123.999 122.820 -0.063 0.000 1.908 8 A HA 0.080 4.400 4.320 0.000 0.000 0.218 8 A C 2.381 179.919 177.584 -0.075 0.000 1.181 8 A CA 2.042 54.045 52.037 -0.057 0.000 0.627 8 A CB -1.759 17.214 19.000 -0.045 0.000 0.818 8 A HN 1.384 nan 8.150 nan 0.000 0.445 9 A N -0.592 122.161 122.820 -0.112 0.000 1.933 9 A HA 0.117 4.437 4.320 0.000 0.000 0.218 9 A C 2.405 179.907 177.584 -0.136 0.000 1.175 9 A CA 1.951 53.906 52.037 -0.135 0.000 0.628 9 A CB -1.357 17.524 19.000 -0.198 0.000 0.814 9 A HN 0.744 nan 8.150 nan 0.000 0.444 10 G N -0.903 107.804 108.800 -0.155 0.000 2.421 10 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 10 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 10 G C 1.610 176.483 174.900 -0.044 0.000 1.171 10 G CA 1.303 46.349 45.100 -0.091 0.000 0.775 10 G HN 0.550 nan 8.290 nan 0.000 0.543 11 Q N 0.812 120.586 119.800 -0.043 0.000 2.124 11 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 11 Q C 2.246 178.229 176.000 -0.028 0.000 0.977 11 Q CA 1.944 57.730 55.803 -0.028 0.000 0.850 11 Q CB -0.618 28.105 28.738 -0.026 0.000 0.901 11 Q HN 0.539 nan 8.270 nan 0.000 0.429 12 N N -0.925 117.752 118.700 -0.039 0.000 2.223 12 N HA -0.113 4.627 4.740 0.000 0.000 0.185 12 N C 1.387 176.878 175.510 -0.031 0.000 1.016 12 N CA 1.279 54.306 53.050 -0.037 0.000 0.863 12 N CB -0.109 38.349 38.487 -0.048 0.000 0.983 12 N HN 0.352 nan 8.380 nan 0.000 0.429 13 L N -0.128 121.079 121.223 -0.027 0.000 2.056 13 L HA -0.077 4.263 4.340 0.000 0.000 0.207 13 L C 2.149 179.019 176.870 -0.001 0.000 1.078 13 L CA 0.796 55.630 54.840 -0.010 0.000 0.749 13 L CB -0.437 41.625 42.059 0.006 0.000 0.901 13 L HN 0.218 nan 8.230 nan 0.000 0.433 14 I N 0.123 120.693 120.570 -0.001 0.000 2.163 14 I HA -0.322 3.848 4.170 0.000 0.000 0.243 14 I C 2.115 178.233 176.117 0.000 0.000 1.085 14 I CA 1.344 62.646 61.300 0.004 0.000 1.347 14 I CB -0.425 37.577 38.000 0.002 0.000 1.044 14 I HN 0.303 nan 8.210 nan 0.000 0.408 15 D N 0.271 120.667 120.400 -0.007 0.000 2.144 15 D HA -0.125 4.515 4.640 0.000 0.000 0.200 15 D C 2.220 178.516 176.300 -0.008 0.000 0.978 15 D CA 1.499 55.495 54.000 -0.008 0.000 0.833 15 D CB -0.408 40.384 40.800 -0.014 0.000 0.961 15 D HN 0.292 nan 8.370 nan 0.000 0.470 16 T N 0.863 115.411 114.554 -0.011 0.000 2.674 16 T HA -0.112 4.238 4.350 0.000 0.000 0.265 16 T C 2.065 176.765 174.700 0.000 0.000 1.039 16 T CA 1.647 63.740 62.100 -0.011 0.000 1.150 16 T CB -0.327 68.529 68.868 -0.019 0.000 0.864 16 T HN 0.194 nan 8.240 nan 0.000 0.427 17 A N 1.199 124.023 122.820 0.007 0.000 1.933 17 A HA -0.107 4.213 4.320 0.000 0.000 0.218 17 A C 2.549 180.142 177.584 0.015 0.000 1.175 17 A CA 1.996 54.043 52.037 0.017 0.000 0.628 17 A CB -1.216 17.798 19.000 0.023 0.000 0.814 17 A HN 0.476 nan 8.150 nan 0.000 0.444 18 T N 0.586 115.146 114.554 0.011 0.000 2.708 18 T HA -0.160 4.190 4.350 0.000 0.000 0.266 18 T C 2.388 177.093 174.700 0.008 0.000 1.037 18 T CA 2.115 64.221 62.100 0.010 0.000 1.146 18 T CB -0.458 68.414 68.868 0.006 0.000 0.865 18 T HN 0.806 nan 8.240 nan 0.000 0.435 19 S N 1.160 116.862 115.700 0.004 0.000 2.402 19 S HA -0.069 4.402 4.470 0.000 0.000 0.229 19 S C 2.166 176.769 174.600 0.004 0.000 1.021 19 S CA 0.839 59.041 58.200 0.002 0.000 0.974 19 S CB -0.891 62.307 63.200 -0.003 0.000 0.800 19 S HN 0.278 nan 8.310 nan 0.000 0.484 20 V N 1.630 121.548 119.914 0.007 0.000 2.261 20 V HA -0.093 4.027 4.120 0.000 0.000 0.246 20 V C 2.440 178.543 176.094 0.014 0.000 1.047 20 V CA 1.887 64.192 62.300 0.009 0.000 1.015 20 V CB -0.692 31.139 31.823 0.013 0.000 0.642 20 V HN 0.502 nan 8.190 nan 0.000 0.446 21 I N 0.728 121.310 120.570 0.021 0.000 2.394 21 I HA -0.138 4.033 4.170 0.000 0.000 0.251 21 I C 1.947 178.078 176.117 0.024 0.000 1.136 21 I CA 1.431 62.748 61.300 0.029 0.000 1.425 21 I CB -0.565 37.456 38.000 0.034 0.000 1.079 21 I HN 0.279 nan 8.210 nan 0.000 0.425 22 N N 0.556 119.266 118.700 0.017 0.000 2.459 22 N HA 0.007 4.747 4.740 0.000 0.000 0.181 22 N C 1.708 177.225 175.510 0.012 0.000 1.046 22 N CA 1.121 54.179 53.050 0.014 0.000 0.904 22 N CB -0.433 38.059 38.487 0.010 0.000 0.964 22 N HN 0.478 nan 8.380 nan 0.000 0.444 23 G N 0.163 108.969 108.800 0.010 0.000 3.042 23 G HA2 0.221 4.181 3.960 0.000 0.000 0.212 23 G HA3 0.221 4.181 3.960 0.000 0.000 0.212 23 G C 0.530 175.434 174.900 0.007 0.000 1.166 23 G CA -0.127 44.976 45.100 0.006 0.000 0.767 23 G HN 0.353 nan 8.290 nan 0.000 0.546 24 I N -2.940 117.638 120.570 0.013 0.000 2.785 24 I HA 0.638 4.808 4.170 0.000 0.000 0.302 24 I C -2.688 173.447 176.117 0.030 0.000 1.069 24 I CA -3.001 58.308 61.300 0.016 0.000 1.045 24 I CB 1.748 39.756 38.000 0.012 0.000 1.236 24 I HN -0.288 nan 8.210 nan 0.000 0.429 25 P HA 0.126 nan 4.420 nan 0.000 0.264 25 P C -0.065 177.269 177.300 0.056 0.000 1.183 25 P CA -0.069 63.056 63.100 0.042 0.000 0.763 25 P CB 0.373 32.103 31.700 0.049 0.000 0.807 26 V N 2.092 122.030 119.914 0.040 0.000 2.493 26 V HA 0.273 4.393 4.120 0.000 0.000 0.292 26 V C 0.684 176.802 176.094 0.041 0.000 1.016 26 V CA 0.808 63.129 62.300 0.036 0.000 1.097 26 V CB -0.118 31.716 31.823 0.018 0.000 0.947 26 V HN 0.540 nan 8.190 nan 0.000 0.479 27 S N 2.491 118.220 115.700 0.048 0.000 2.540 27 S HA 0.519 4.989 4.470 0.000 0.000 0.275 27 S C 0.252 174.829 174.600 -0.038 0.000 1.123 27 S CA -0.352 57.865 58.200 0.028 0.000 0.907 27 S CB 1.791 65.064 63.200 0.121 0.000 1.081 27 S HN 0.777 nan 8.310 nan 0.000 0.476 28 D N 2.297 122.633 120.400 -0.106 0.000 2.312 28 D HA 0.107 4.747 4.640 0.000 0.000 0.211 28 D C 1.635 177.765 176.300 -0.283 0.000 0.964 28 D CA 1.524 55.408 54.000 -0.193 0.000 0.877 28 D CB -0.217 40.451 40.800 -0.221 0.000 0.924 28 D HN 0.562 nan 8.370 nan 0.000 0.515 29 F N -0.667 119.097 119.950 -0.310 0.000 2.530 29 F HA 0.139 4.666 4.527 0.000 0.000 0.292 29 F C 0.554 176.044 175.800 -0.516 0.000 1.109 29 F CA 0.039 57.752 58.000 -0.477 0.000 1.450 29 F CB -0.466 38.044 39.000 -0.816 0.000 1.114 29 F HN -0.102 nan 8.300 nan 0.000 0.560 30 Y N 0.250 120.585 120.300 0.057 0.000 2.662 30 Y HA 0.410 4.960 4.550 0.000 0.000 0.358 30 Y C 0.954 176.876 175.900 0.037 0.000 1.041 30 Y CA -1.105 57.030 58.100 0.058 0.000 1.184 30 Y CB 0.809 39.297 38.460 0.047 0.000 1.114 30 Y HN 0.137 nan 8.280 nan 0.000 0.650 31 S N -1.303 114.477 115.700 0.132 0.000 2.540 31 S HA 0.401 4.871 4.470 0.000 0.000 0.222 31 S C -0.046 174.599 174.600 0.075 0.000 1.008 31 S CA -0.130 58.115 58.200 0.074 0.000 0.939 31 S CB 0.327 63.537 63.200 0.017 0.000 0.865 31 S HN 0.063 nan 8.310 nan 0.000 0.499 32 V N 1.526 121.499 119.914 0.097 0.000 2.686 32 V HA 0.832 4.952 4.120 0.000 0.000 0.306 32 V C -0.205 175.937 176.094 0.080 0.000 1.065 32 V CA -0.686 61.661 62.300 0.078 0.000 0.894 32 V CB 1.398 33.267 31.823 0.076 0.000 1.004 32 V HN 0.491 nan 8.190 nan 0.000 0.424 33 A N 2.745 125.602 122.820 0.061 0.000 2.320 33 A HA 0.934 5.254 4.320 0.000 0.000 0.334 33 A C -0.182 177.430 177.584 0.048 0.000 1.147 33 A CA -0.469 51.600 52.037 0.053 0.000 0.820 33 A CB 1.807 20.832 19.000 0.042 0.000 1.218 33 A HN 0.872 nan 8.150 nan 0.000 0.482 34 S N -0.551 115.178 115.700 0.048 0.000 2.568 34 S HA 0.815 5.286 4.470 0.000 0.000 0.293 34 S C -0.718 173.911 174.600 0.049 0.000 1.089 34 S CA 0.139 58.367 58.200 0.046 0.000 0.945 34 S CB 1.565 64.793 63.200 0.047 0.000 1.077 34 S HN 2.045 nan 8.310 nan 0.000 0.485 35 A N 1.715 124.563 122.820 0.047 0.000 2.449 35 A HA 0.937 5.257 4.320 0.000 0.000 0.302 35 A C -0.694 176.927 177.584 0.061 0.000 1.048 35 A CA -0.354 51.715 52.037 0.052 0.000 0.708 35 A CB 1.432 20.448 19.000 0.028 0.000 1.274 35 A HN 1.452 nan 8.150 nan 0.000 0.410 36 A N 1.341 124.215 122.820 0.090 0.000 2.498 36 A HA 0.827 5.147 4.320 0.000 0.000 0.298 36 A C -1.058 176.600 177.584 0.122 0.000 1.075 36 A CA -0.423 51.675 52.037 0.101 0.000 0.714 36 A CB 1.095 20.143 19.000 0.079 0.000 1.299 36 A HN 1.471 nan 8.150 nan 0.000 0.407 37 I N 1.389 122.029 120.570 0.117 0.000 2.474 37 I HA 0.546 4.716 4.170 0.000 0.000 0.294 37 I C 0.456 176.664 176.117 0.152 0.000 1.005 37 I CA -0.285 61.072 61.300 0.096 0.000 1.113 37 I CB 1.998 40.029 38.000 0.052 0.000 1.289 37 I HN 0.832 nan 8.210 nan 0.000 0.436 38 S N 4.049 119.852 115.700 0.172 0.000 2.693 38 S HA 0.211 4.681 4.470 0.000 0.000 0.276 38 S C 0.868 175.542 174.600 0.124 0.000 1.192 38 S CA -0.274 58.034 58.200 0.179 0.000 0.994 38 S CB 1.304 64.668 63.200 0.274 0.000 1.012 38 S HN 0.757 nan 8.310 nan 0.000 0.550 39 D N 0.807 121.273 120.400 0.110 0.000 2.178 39 D HA -0.223 4.417 4.640 0.000 0.000 0.201 39 D C 0.925 177.267 176.300 0.069 0.000 0.980 39 D CA 1.554 55.605 54.000 0.085 0.000 0.842 39 D CB -0.808 40.036 40.800 0.073 0.000 0.948 39 D HN 0.739 nan 8.370 nan 0.000 0.472 40 D N -0.641 119.806 120.400 0.078 0.000 2.363 40 D HA 0.111 4.751 4.640 0.000 0.000 0.226 40 D C 1.658 177.980 176.300 0.036 0.000 1.020 40 D CA 0.814 54.850 54.000 0.059 0.000 0.892 40 D CB -0.360 40.483 40.800 0.071 0.000 0.900 40 D HN 0.415 nan 8.370 nan 0.000 0.531 41 G N -0.052 108.767 108.800 0.031 0.000 2.157 41 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 41 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 41 G C 0.244 175.105 174.900 -0.065 0.000 0.979 41 G CA -0.080 45.015 45.100 -0.009 0.000 0.650 41 G HN 0.474 nan 8.290 nan 0.000 0.529 42 R N -0.394 120.052 120.500 -0.091 0.000 2.459 42 R HA 0.565 4.905 4.340 0.000 0.000 0.281 42 R C -0.110 175.878 176.300 -0.519 0.000 1.050 42 R CA -0.469 55.443 56.100 -0.313 0.000 1.055 42 R CB 1.674 31.759 30.300 -0.358 0.000 1.045 42 R HN 0.073 nan 8.270 nan 0.000 0.495 43 V N 4.151 123.690 119.914 -0.624 0.000 2.459 43 V HA 0.431 4.551 4.120 0.000 0.000 0.295 43 V C -0.793 174.860 176.094 -0.735 0.000 1.029 43 V CA -0.489 61.517 62.300 -0.490 0.000 0.874 43 V CB 1.160 32.849 31.823 -0.223 0.000 0.985 43 V HN 0.496 nan 8.190 nan 0.000 0.438 44 F N 2.394 122.342 119.950 -0.003 0.000 2.532 44 F HA 0.765 5.292 4.527 0.000 0.000 0.321 44 F C 0.416 176.214 175.800 -0.004 0.000 1.089 44 F CA -0.454 57.543 58.000 -0.005 0.000 0.926 44 F CB 2.318 41.313 39.000 -0.008 0.000 1.168 44 F HN 0.528 nan 8.300 nan 0.000 0.459 45 S N 0.594 116.397 115.700 0.172 0.000 2.661 45 S HA 1.027 5.497 4.470 0.000 0.000 0.285 45 S C -0.638 174.011 174.600 0.081 0.000 1.138 45 S CA -0.575 57.682 58.200 0.095 0.000 0.855 45 S CB 2.176 65.405 63.200 0.048 0.000 1.136 45 S HN 1.211 nan 8.310 nan 0.000 0.484 46 G N -0.566 108.269 108.800 0.058 0.000 2.495 46 G HA2 0.571 4.531 3.960 0.000 0.000 0.294 46 G HA3 0.571 4.531 3.960 0.000 0.000 0.294 46 G C -2.047 172.881 174.900 0.047 0.000 1.397 46 G CA -0.448 44.679 45.100 0.045 0.000 0.790 46 G HN 1.050 nan 8.290 nan 0.000 0.486 47 V N 1.185 121.128 119.914 0.048 0.000 2.914 47 V HA 0.486 4.606 4.120 0.000 0.000 0.314 47 V C -0.034 176.132 176.094 0.120 0.000 1.084 47 V CA -1.149 61.199 62.300 0.080 0.000 0.963 47 V CB 2.009 33.874 31.823 0.070 0.000 1.025 47 V HN 1.029 nan 8.190 nan 0.000 0.432 48 N N 2.093 120.887 118.700 0.156 0.000 2.371 48 N HA 0.177 4.917 4.740 0.000 0.000 0.243 48 N C -0.898 174.781 175.510 0.281 0.000 1.287 48 N CA -0.082 53.073 53.050 0.175 0.000 0.911 48 N CB 1.480 40.062 38.487 0.158 0.000 1.142 48 N HN 0.315 nan 8.380 nan 0.000 0.451 49 V N 1.566 121.612 119.914 0.220 0.000 2.357 49 V HA 0.127 4.247 4.120 0.000 0.000 0.281 49 V C -0.980 175.209 176.094 0.157 0.000 1.015 49 V CA -0.812 61.640 62.300 0.253 0.000 0.827 49 V CB -0.126 31.820 31.823 0.205 0.000 1.018 49 V HN 0.641 nan 8.190 nan 0.000 0.432 50 Y N 5.226 125.532 120.300 0.010 0.000 2.480 50 Y HA 0.444 4.994 4.550 0.000 0.000 0.341 50 Y C 0.173 176.125 175.900 0.088 0.000 1.031 50 Y CA 0.579 58.685 58.100 0.011 0.000 1.295 50 Y CB 0.080 38.505 38.460 -0.059 0.000 1.162 50 Y HN 0.707 nan 8.280 nan 0.000 0.523 51 H N 6.693 125.565 119.070 -0.330 0.000 3.085 51 H HA 0.044 4.600 4.556 0.000 0.000 0.356 51 H C -0.143 175.050 175.328 -0.225 0.000 1.178 51 H CA -0.669 55.291 56.048 -0.146 0.000 1.214 51 H CB 0.854 30.553 29.762 -0.106 0.000 1.881 51 H HN 0.673 nan 8.280 nan 0.000 0.538 52 F N 2.752 122.375 119.950 -0.546 0.000 2.408 52 F HA 0.010 4.537 4.527 0.000 0.000 0.300 52 F C 0.841 176.595 175.800 -0.077 0.000 1.090 52 F CA 0.559 58.386 58.000 -0.288 0.000 1.427 52 F CB -0.345 38.495 39.000 -0.266 0.000 1.070 52 F HN 0.199 nan 8.300 nan 0.000 0.549 53 N N 0.965 119.365 118.700 -0.500 0.000 2.434 53 N HA 0.148 4.888 4.740 0.000 0.000 0.196 53 N C 1.226 176.646 175.510 -0.151 0.000 1.183 53 N CA 0.860 53.710 53.050 -0.333 0.000 0.849 53 N CB 0.009 38.287 38.487 -0.348 0.000 0.992 53 N HN 0.566 nan 8.380 nan 0.000 0.460 54 G N -0.377 108.351 108.800 -0.120 0.000 2.255 54 G HA2 -0.171 3.789 3.960 0.000 0.000 0.239 54 G HA3 -0.171 3.789 3.960 0.000 0.000 0.239 54 G C 0.441 175.283 174.900 -0.098 0.000 1.083 54 G CA -0.279 44.753 45.100 -0.114 0.000 0.826 54 G HN 0.525 nan 8.290 nan 0.000 0.493 55 G N 0.627 109.378 108.800 -0.082 0.000 2.391 55 G HA2 0.460 4.420 3.960 0.000 0.000 0.234 55 G HA3 0.460 4.420 3.960 0.000 0.000 0.234 55 G C -1.059 173.815 174.900 -0.044 0.000 1.284 55 G CA 0.036 45.106 45.100 -0.050 0.000 0.873 55 G HN 0.392 nan 8.290 nan 0.000 0.549 56 P HA 0.134 nan 4.420 nan 0.000 0.271 56 P C 0.415 177.732 177.300 0.028 0.000 1.216 56 P CA -0.451 62.650 63.100 0.002 0.000 0.776 56 P CB 0.722 32.429 31.700 0.012 0.000 0.881 57 C N 2.098 121.413 119.300 0.025 0.000 2.745 57 C HA 0.172 4.632 4.460 0.000 0.000 0.387 57 C C 2.556 177.579 174.990 0.056 0.000 1.312 57 C CA 0.631 59.678 59.018 0.048 0.000 2.204 57 C CB -0.454 27.310 27.740 0.039 0.000 2.686 57 C HN 0.757 nan 8.230 nan 0.000 0.705 58 A N 1.063 123.924 122.820 0.068 0.000 1.917 58 A HA -0.189 4.131 4.320 0.000 0.000 0.219 58 A C 1.897 179.510 177.584 0.048 0.000 1.182 58 A CA 2.173 54.248 52.037 0.065 0.000 0.633 58 A CB -0.548 18.492 19.000 0.068 0.000 0.819 58 A HN 0.946 nan 8.150 nan 0.000 0.448 59 E N 0.186 120.411 120.200 0.042 0.000 2.077 59 E HA -0.133 4.217 4.350 0.000 0.000 0.193 59 E C 1.902 178.517 176.600 0.026 0.000 0.989 59 E CA 1.263 57.682 56.400 0.032 0.000 0.800 59 E CB -0.341 29.376 29.700 0.030 0.000 0.746 59 E HN 0.663 nan 8.360 nan 0.000 0.452 60 L N 0.045 121.285 121.223 0.029 0.000 2.093 60 L HA -0.118 4.222 4.340 0.000 0.000 0.208 60 L C 2.267 179.150 176.870 0.022 0.000 1.085 60 L CA 0.571 55.427 54.840 0.027 0.000 0.755 60 L CB -0.516 41.556 42.059 0.022 0.000 0.904 60 L HN 0.076 nan 8.230 nan 0.000 0.435 61 V N -0.284 119.646 119.914 0.026 0.000 2.287 61 V HA -0.262 3.858 4.120 0.000 0.000 0.248 61 V C 2.534 178.637 176.094 0.015 0.000 1.053 61 V CA 1.593 63.907 62.300 0.023 0.000 1.027 61 V CB -0.368 31.477 31.823 0.037 0.000 0.646 61 V HN 0.194 nan 8.190 nan 0.000 0.447 62 V N -0.126 119.802 119.914 0.023 0.000 2.332 62 V HA -0.280 3.840 4.120 0.000 0.000 0.248 62 V C 2.328 178.403 176.094 -0.032 0.000 1.055 62 V CA 2.046 64.360 62.300 0.023 0.000 1.038 62 V CB -0.571 31.278 31.823 0.044 0.000 0.651 62 V HN 0.460 nan 8.190 nan 0.000 0.450 63 L N 0.254 121.458 121.223 -0.032 0.000 2.042 63 L HA -0.128 4.212 4.340 0.000 0.000 0.210 63 L C 2.645 179.489 176.870 -0.043 0.000 1.076 63 L CA 1.867 56.681 54.840 -0.042 0.000 0.749 63 L CB -1.287 40.793 42.059 0.036 0.000 0.893 63 L HN 0.491 nan 8.230 nan 0.000 0.432 64 G N -0.451 108.332 108.800 -0.028 0.000 2.408 64 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 64 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 64 G C 1.611 176.463 174.900 -0.080 0.000 1.150 64 G CA 0.758 45.836 45.100 -0.037 0.000 0.776 64 G HN 0.183 nan 8.290 nan 0.000 0.542 65 V N 1.554 121.413 119.914 -0.092 0.000 2.270 65 V HA -0.113 4.007 4.120 0.000 0.000 0.245 65 V C 3.333 179.210 176.094 -0.363 0.000 1.043 65 V CA 2.003 64.232 62.300 -0.117 0.000 1.014 65 V CB -0.953 30.868 31.823 -0.003 0.000 0.645 65 V HN 0.460 nan 8.190 nan 0.000 0.447 66 A N 0.173 122.646 122.820 -0.578 0.000 1.892 66 A HA -0.210 4.110 4.320 0.000 0.000 0.218 66 A C 2.429 179.681 177.584 -0.554 0.000 1.188 66 A CA 2.507 53.905 52.037 -1.064 0.000 0.631 66 A CB -0.963 17.640 19.000 -0.661 0.000 0.822 66 A HN 0.602 nan 8.150 nan 0.000 0.447 67 A N -0.356 122.308 122.820 -0.260 0.000 1.902 67 A HA 0.156 4.476 4.320 0.000 0.000 0.217 67 A C 2.493 180.004 177.584 -0.122 0.000 1.181 67 A CA 2.135 54.093 52.037 -0.131 0.000 0.623 67 A CB -0.999 17.970 19.000 -0.051 0.000 0.818 67 A HN 1.148 nan 8.150 nan 0.000 0.443 68 A N -0.339 122.405 122.820 -0.127 0.000 1.972 68 A HA 0.216 4.536 4.320 0.000 0.000 0.219 68 A C 2.283 179.825 177.584 -0.071 0.000 1.169 68 A CA 1.758 53.749 52.037 -0.077 0.000 0.635 68 A CB -0.732 18.234 19.000 -0.057 0.000 0.810 68 A HN 1.087 nan 8.150 nan 0.000 0.446 69 A N -1.661 121.079 122.820 -0.134 0.000 2.235 69 A HA 0.398 4.718 4.320 0.000 0.000 0.208 69 A C 1.780 179.355 177.584 -0.016 0.000 1.172 69 A CA 1.179 53.189 52.037 -0.045 0.000 0.786 69 A CB -0.997 17.997 19.000 -0.009 0.000 0.804 69 A HN 1.877 nan 8.150 nan 0.000 0.479 70 G N -1.868 106.899 108.800 -0.056 0.000 2.160 70 G HA2 0.050 4.010 3.960 0.000 0.000 0.251 70 G HA3 0.050 4.010 3.960 0.000 0.000 0.251 70 G C 0.308 175.206 174.900 -0.003 0.000 1.008 70 G CA 0.326 45.414 45.100 -0.019 0.000 0.724 70 G HN 1.640 nan 8.290 nan 0.000 0.514 71 A N 0.711 123.499 122.820 -0.053 0.000 2.478 71 A HA 0.710 5.030 4.320 0.000 0.000 0.327 71 A C 1.455 179.046 177.584 0.012 0.000 1.431 71 A CA 1.015 53.059 52.037 0.012 0.000 1.014 71 A CB 0.102 19.128 19.000 0.043 0.000 1.143 71 A HN 1.360 nan 8.150 nan 0.000 0.532 72 T N -1.287 113.296 114.554 0.048 0.000 3.088 72 T HA 0.108 4.458 4.350 0.000 0.000 0.259 72 T C 0.591 175.369 174.700 0.130 0.000 1.122 72 T CA 0.749 62.889 62.100 0.067 0.000 1.095 72 T CB -0.218 68.669 68.868 0.032 0.000 0.930 72 T HN 0.429 nan 8.240 nan 0.000 0.508 73 K N 1.222 121.701 120.400 0.131 0.000 2.604 73 K HA 0.540 4.860 4.320 0.000 0.000 0.247 73 K C -1.528 175.149 176.600 0.128 0.000 0.956 73 K CA -0.844 55.534 56.287 0.151 0.000 0.896 73 K CB 0.608 33.166 32.500 0.096 0.000 1.131 73 K HN 0.254 nan 8.250 nan 0.000 0.440 74 L N 3.866 125.156 121.223 0.111 0.000 2.295 74 L HA 0.456 4.797 4.340 0.000 0.000 0.285 74 L C 1.094 177.969 176.870 0.009 0.000 1.035 74 L CA -0.439 54.403 54.840 0.004 0.000 0.806 74 L CB 1.931 43.859 42.059 -0.218 0.000 1.214 74 L HN 0.932 nan 8.230 nan 0.000 0.426 75 T N -2.398 112.170 114.554 0.024 0.000 3.018 75 T HA 0.183 4.533 4.350 0.000 0.000 0.246 75 T C 0.379 174.843 174.700 -0.393 0.000 1.026 75 T CA 0.176 62.216 62.100 -0.100 0.000 1.081 75 T CB 0.119 69.011 68.868 0.040 0.000 0.970 75 T HN 0.557 nan 8.240 nan 0.000 0.475 76 H N -0.379 118.700 119.070 0.016 0.000 2.930 76 H HA 0.805 5.361 4.556 0.000 0.000 0.371 76 H C -1.441 173.892 175.328 0.008 0.000 1.169 76 H CA -0.829 55.227 56.048 0.013 0.000 1.157 76 H CB 2.269 32.038 29.762 0.013 0.000 1.789 76 H HN 0.292 nan 8.280 nan 0.000 0.547 77 I N 1.730 122.370 120.570 0.116 0.000 2.841 77 I HA 0.584 4.754 4.170 0.000 0.000 0.298 77 I C -1.581 174.574 176.117 0.063 0.000 1.304 77 I CA -0.865 60.476 61.300 0.070 0.000 1.019 77 I CB 1.882 39.900 38.000 0.029 0.000 1.282 77 I HN 0.490 nan 8.210 nan 0.000 0.432 78 V N 5.808 125.753 119.914 0.052 0.000 3.114 78 V HA 0.941 5.062 4.120 0.000 0.000 0.308 78 V C -1.118 174.999 176.094 0.039 0.000 1.168 78 V CA -0.202 62.124 62.300 0.043 0.000 1.015 78 V CB 2.145 33.990 31.823 0.038 0.000 1.050 78 V HN 0.879 nan 8.190 nan 0.000 0.433 79 A N 5.635 128.477 122.820 0.037 0.000 2.343 79 A HA 0.873 5.193 4.320 0.000 0.000 0.316 79 A C -1.258 176.346 177.584 0.034 0.000 1.104 79 A CA -0.535 51.525 52.037 0.038 0.000 0.768 79 A CB 1.065 20.089 19.000 0.040 0.000 1.213 79 A HN 0.595 nan 8.150 nan 0.000 0.456 80 I N 2.191 122.782 120.570 0.034 0.000 2.418 80 I HA 0.503 4.673 4.170 0.000 0.000 0.287 80 I C 0.662 176.799 176.117 0.033 0.000 1.008 80 I CA -0.360 60.958 61.300 0.030 0.000 1.104 80 I CB 1.056 39.071 38.000 0.025 0.000 1.264 80 I HN 0.762 nan 8.210 nan 0.000 0.438 81 A N 6.190 129.028 122.820 0.030 0.000 2.304 81 A HA 0.512 4.832 4.320 0.000 0.000 0.271 81 A C 0.417 178.017 177.584 0.027 0.000 1.091 81 A CA -0.517 51.539 52.037 0.031 0.000 0.812 81 A CB 0.323 19.338 19.000 0.026 0.000 1.056 81 A HN 0.814 nan 8.150 nan 0.000 0.489 82 N N 0.035 118.752 118.700 0.028 0.000 2.288 82 N HA 0.056 4.796 4.740 0.000 0.000 0.237 82 N C -0.168 175.351 175.510 0.016 0.000 1.311 82 N CA 0.492 53.556 53.050 0.025 0.000 0.909 82 N CB -0.194 38.311 38.487 0.029 0.000 1.167 82 N HN 0.782 nan 8.380 nan 0.000 0.476 83 E N -2.034 118.174 120.200 0.014 0.000 2.476 83 E HA -0.204 4.147 4.350 0.000 0.000 0.251 83 E C 0.495 177.100 176.600 0.008 0.000 1.130 83 E CA 0.542 56.947 56.400 0.009 0.000 0.736 83 E CB -2.112 27.590 29.700 0.004 0.000 1.298 83 E HN 1.011 nan 8.360 nan 0.000 0.400 84 G N 0.154 108.959 108.800 0.010 0.000 2.203 84 G HA2 -0.417 3.543 3.960 0.000 0.000 0.263 84 G HA3 -0.417 3.543 3.960 0.000 0.000 0.263 84 G C 0.724 175.629 174.900 0.009 0.000 1.012 84 G CA 0.759 45.864 45.100 0.009 0.000 0.749 84 G HN 0.430 nan 8.290 nan 0.000 0.512 85 R N 0.169 120.675 120.500 0.010 0.000 2.280 85 R HA 0.317 4.657 4.340 0.000 0.000 0.207 85 R C 2.018 178.326 176.300 0.013 0.000 1.043 85 R CA 0.851 56.958 56.100 0.011 0.000 1.006 85 R CB -0.175 30.131 30.300 0.011 0.000 0.885 85 R HN 1.429 nan 8.270 nan 0.000 0.467 86 G N 1.457 110.265 108.800 0.014 0.000 2.553 86 G HA2 -0.308 3.652 3.960 0.000 0.000 0.242 86 G HA3 -0.308 3.652 3.960 0.000 0.000 0.242 86 G C -0.094 174.817 174.900 0.018 0.000 1.277 86 G CA -0.531 44.577 45.100 0.015 0.000 0.910 86 G HN 0.167 nan 8.290 nan 0.000 0.576 87 I N 1.127 121.708 120.570 0.018 0.000 2.598 87 I HA 0.264 4.434 4.170 0.000 0.000 0.284 87 I C 0.732 176.862 176.117 0.022 0.000 1.140 87 I CA 0.228 61.541 61.300 0.021 0.000 1.420 87 I CB 0.258 38.270 38.000 0.020 0.000 1.387 87 I HN 0.336 nan 8.210 nan 0.000 0.553 88 L N 6.087 127.326 121.223 0.026 0.000 2.322 88 L HA 0.367 4.707 4.340 0.000 0.000 0.281 88 L C 0.287 177.174 176.870 0.028 0.000 1.014 88 L CA -0.517 54.340 54.840 0.027 0.000 0.815 88 L CB 1.668 43.746 42.059 0.032 0.000 1.247 88 L HN 0.568 nan 8.230 nan 0.000 0.421 89 S N 3.455 119.171 115.700 0.026 0.000 2.573 89 S HA 0.155 4.625 4.470 0.000 0.000 0.277 89 S C -2.122 172.495 174.600 0.028 0.000 1.346 89 S CA -0.792 57.424 58.200 0.026 0.000 1.034 89 S CB 0.154 63.368 63.200 0.024 0.000 0.879 89 S HN 0.435 nan 8.310 nan 0.000 0.528 90 P HA 0.089 nan 4.420 nan 0.000 0.266 90 P C 0.350 177.665 177.300 0.025 0.000 1.195 90 P CA -0.410 62.707 63.100 0.029 0.000 0.768 90 P CB -0.172 31.545 31.700 0.029 0.000 0.838 91 C N 0.953 120.268 119.300 0.025 0.000 2.633 91 C HA 0.464 4.924 4.460 0.000 0.000 0.345 91 C C 2.376 177.374 174.990 0.014 0.000 1.384 91 C CA 0.342 59.371 59.018 0.019 0.000 2.418 91 C CB -0.719 27.032 27.740 0.019 0.000 2.425 91 C HN 0.731 nan 8.230 nan 0.000 0.705 92 G N 0.011 108.815 108.800 0.008 0.000 2.418 92 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 92 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 92 G C 1.766 176.665 174.900 -0.002 0.000 1.158 92 G CA 0.940 46.042 45.100 0.004 0.000 0.771 92 G HN 0.964 nan 8.290 nan 0.000 0.545 93 R N -0.482 120.012 120.500 -0.010 0.000 2.073 93 R HA -0.084 4.256 4.340 0.000 0.000 0.234 93 R C 2.588 178.887 176.300 -0.001 0.000 1.134 93 R CA 1.757 57.846 56.100 -0.019 0.000 0.952 93 R CB -0.751 29.530 30.300 -0.032 0.000 0.850 93 R HN 0.334 nan 8.270 nan 0.000 0.433 94 C N 0.432 119.738 119.300 0.009 0.000 2.413 94 C HA -0.051 4.409 4.460 0.000 0.000 0.276 94 C C 2.638 177.648 174.990 0.033 0.000 1.248 94 C CA 0.945 59.976 59.018 0.023 0.000 1.742 94 C CB -0.998 26.758 27.740 0.026 0.000 2.017 94 C HN 0.549 nan 8.230 nan 0.000 0.481 95 R N 0.220 120.737 120.500 0.029 0.000 2.091 95 R HA -0.205 4.135 4.340 0.000 0.000 0.238 95 R C 2.255 178.583 176.300 0.048 0.000 1.136 95 R CA 1.788 57.910 56.100 0.037 0.000 0.959 95 R CB -0.416 29.903 30.300 0.032 0.000 0.856 95 R HN 0.496 nan 8.270 nan 0.000 0.437 96 Q N 0.570 120.394 119.800 0.040 0.000 2.050 96 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 96 Q C 2.008 178.048 176.000 0.066 0.000 0.980 96 Q CA 1.632 57.467 55.803 0.054 0.000 0.840 96 Q CB -0.062 28.691 28.738 0.025 0.000 0.898 96 Q HN 0.145 nan 8.270 nan 0.000 0.424 97 V N 0.440 120.384 119.914 0.051 0.000 2.295 97 V HA -0.260 3.860 4.120 0.000 0.000 0.246 97 V C 2.327 178.490 176.094 0.116 0.000 1.049 97 V CA 1.741 64.086 62.300 0.076 0.000 1.024 97 V CB -0.664 31.192 31.823 0.055 0.000 0.648 97 V HN 0.368 nan 8.190 nan 0.000 0.447 98 L N 0.159 121.446 121.223 0.107 0.000 2.012 98 L HA -0.205 4.135 4.340 0.000 0.000 0.210 98 L C 2.732 179.676 176.870 0.124 0.000 1.073 98 L CA 1.780 56.700 54.840 0.134 0.000 0.748 98 L CB -0.783 41.327 42.059 0.085 0.000 0.891 98 L HN 0.377 nan 8.230 nan 0.000 0.431 99 A N -0.487 122.388 122.820 0.092 0.000 1.930 99 A HA -0.205 4.115 4.320 0.000 0.000 0.217 99 A C 1.920 179.550 177.584 0.077 0.000 1.175 99 A CA 1.854 53.937 52.037 0.076 0.000 0.627 99 A CB -0.419 18.622 19.000 0.067 0.000 0.815 99 A HN 0.366 nan 8.150 nan 0.000 0.443 100 D N -0.705 119.760 120.400 0.108 0.000 2.183 100 D HA -0.020 4.620 4.640 0.000 0.000 0.203 100 D C 1.506 177.849 176.300 0.071 0.000 0.969 100 D CA 0.976 55.058 54.000 0.137 0.000 0.842 100 D CB 0.005 40.972 40.800 0.277 0.000 0.957 100 D HN 0.330 nan 8.370 nan 0.000 0.484 101 L N -0.597 120.650 121.223 0.041 0.000 2.470 101 L HA 0.099 4.439 4.340 0.000 0.000 0.219 101 L C 0.585 177.207 176.870 -0.413 0.000 1.071 101 L CA 0.751 55.513 54.840 -0.131 0.000 0.850 101 L CB 0.203 42.223 42.059 -0.065 0.000 1.040 101 L HN 0.058 nan 8.230 nan 0.000 0.475 102 H N -0.361 118.726 119.070 0.027 0.000 2.439 102 H HA 0.310 4.866 4.556 0.000 0.000 0.230 102 H C -2.336 172.995 175.328 0.005 0.000 1.420 102 H CA -1.898 54.157 56.048 0.012 0.000 1.305 102 H CB 0.308 30.076 29.762 0.010 0.000 1.667 102 H HN -0.037 nan 8.280 nan 0.000 0.515 103 P HA -0.014 nan 4.420 nan 0.000 0.262 103 P C 1.265 178.583 177.300 0.030 0.000 1.182 103 P CA 1.280 64.400 63.100 0.033 0.000 0.761 103 P CB 0.723 32.427 31.700 0.006 0.000 0.795 104 G N 2.800 111.611 108.800 0.018 0.000 2.179 104 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 104 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 104 G C 0.249 175.131 174.900 -0.030 0.000 0.977 104 G CA -0.091 45.007 45.100 -0.004 0.000 0.641 104 G HN 0.626 nan 8.290 nan 0.000 0.533 105 I N 1.138 121.703 120.570 -0.008 0.000 2.710 105 I HA 0.287 4.457 4.170 0.000 0.000 0.286 105 I C 0.439 176.509 176.117 -0.078 0.000 1.181 105 I CA 0.161 61.429 61.300 -0.054 0.000 1.430 105 I CB 0.287 38.285 38.000 -0.003 0.000 1.367 105 I HN 0.101 nan 8.210 nan 0.000 0.577 106 K N 7.234 127.534 120.400 -0.166 0.000 2.211 106 K HA 0.547 4.867 4.320 0.000 0.000 0.275 106 K C -0.524 176.067 176.600 -0.016 0.000 1.024 106 K CA -0.616 55.612 56.287 -0.098 0.000 0.887 106 K CB 1.533 33.949 32.500 -0.141 0.000 1.084 106 K HN 0.651 nan 8.250 nan 0.000 0.463 107 A N 4.142 126.971 122.820 0.016 0.000 2.309 107 A HA 0.422 4.742 4.320 0.000 0.000 0.298 107 A C -0.140 177.475 177.584 0.051 0.000 1.165 107 A CA -0.706 51.353 52.037 0.036 0.000 0.821 107 A CB 0.147 19.165 19.000 0.029 0.000 1.102 107 A HN 0.755 nan 8.150 nan 0.000 0.500 108 I N 3.162 123.767 120.570 0.058 0.000 2.325 108 I HA 0.399 4.569 4.170 0.000 0.000 0.291 108 I C 0.011 176.151 176.117 0.039 0.000 1.019 108 I CA -0.287 61.045 61.300 0.054 0.000 1.302 108 I CB 1.105 39.138 38.000 0.055 0.000 1.401 108 I HN 0.550 nan 8.210 nan 0.000 0.485 109 V N 5.069 125.004 119.914 0.034 0.000 3.141 109 V HA 0.605 4.725 4.120 0.000 0.000 0.312 109 V C -0.077 176.031 176.094 0.023 0.000 1.157 109 V CA -1.151 61.166 62.300 0.027 0.000 1.041 109 V CB 1.930 33.769 31.823 0.026 0.000 1.071 109 V HN 0.652 nan 8.190 nan 0.000 0.441 110 I N 0.486 121.068 120.570 0.020 0.000 2.696 110 I HA 0.807 4.977 4.170 0.000 0.000 0.284 110 I C 0.402 176.529 176.117 0.016 0.000 1.129 110 I CA 0.353 61.664 61.300 0.017 0.000 1.410 110 I CB 0.674 38.683 38.000 0.015 0.000 1.399 110 I HN 0.959 nan 8.210 nan 0.000 0.579 111 G N 2.531 111.339 108.800 0.014 0.000 2.605 111 G HA2 0.513 4.473 3.960 0.000 0.000 0.296 111 G HA3 0.513 4.473 3.960 0.000 0.000 0.296 111 G C 0.318 175.225 174.900 0.011 0.000 1.304 111 G CA -0.254 44.854 45.100 0.013 0.000 0.941 111 G HN 0.916 nan 8.290 nan 0.000 0.475 112 K N -1.078 119.328 120.400 0.010 0.000 2.152 112 K HA 0.227 4.547 4.320 0.000 0.000 0.206 112 K C 1.586 178.191 176.600 0.008 0.000 1.048 112 K CA 2.394 58.686 56.287 0.008 0.000 0.933 112 K CB -0.854 31.651 32.500 0.008 0.000 0.721 112 K HN 1.207 nan 8.250 nan 0.000 0.447 113 E N -0.137 120.068 120.200 0.008 0.000 2.651 113 E HA 0.493 4.843 4.350 0.000 0.000 0.213 113 E C 0.715 177.319 176.600 0.007 0.000 1.028 113 E CA 0.208 56.613 56.400 0.007 0.000 1.183 113 E CB -1.004 28.700 29.700 0.007 0.000 1.188 113 E HN 1.599 nan 8.360 nan 0.000 0.444 114 G N 0.579 109.384 108.800 0.008 0.000 2.603 114 G HA2 0.013 3.973 3.960 0.000 0.000 0.686 114 G HA3 0.013 3.973 3.960 0.000 0.000 0.686 114 G C -2.932 171.974 174.900 0.011 0.000 1.286 114 G CA -0.481 44.624 45.100 0.008 0.000 0.871 114 G HN 0.325 nan 8.290 nan 0.000 0.568 115 P HA 0.379 nan 4.420 nan 0.000 0.272 115 P C -0.324 176.988 177.300 0.020 0.000 1.223 115 P CA -0.125 62.984 63.100 0.016 0.000 0.784 115 P CB 0.670 32.379 31.700 0.016 0.000 0.923 116 K N 1.258 121.673 120.400 0.025 0.000 2.400 116 K HA 0.710 5.030 4.320 0.000 0.000 0.246 116 K C -0.899 175.727 176.600 0.043 0.000 0.995 116 K CA -0.936 55.370 56.287 0.031 0.000 0.840 116 K CB 1.725 34.241 32.500 0.027 0.000 1.293 116 K HN 0.301 nan 8.250 nan 0.000 0.445 117 M N 2.160 121.794 119.600 0.056 0.000 2.114 117 M HA 0.327 4.807 4.480 0.000 0.000 0.332 117 M C -1.141 175.193 176.300 0.056 0.000 1.014 117 M CA -1.105 54.242 55.300 0.079 0.000 0.956 117 M CB 1.788 34.475 32.600 0.146 0.000 1.551 117 M HN 0.273 nan 8.290 nan 0.000 0.427 118 V N 2.522 122.461 119.914 0.040 0.000 2.448 118 V HA 0.593 4.713 4.120 0.000 0.000 0.295 118 V C 0.378 176.479 176.094 0.012 0.000 1.025 118 V CA -1.026 61.289 62.300 0.025 0.000 0.859 118 V CB 1.680 33.517 31.823 0.024 0.000 0.988 118 V HN 0.976 nan 8.190 nan 0.000 0.431 119 A N 3.581 126.403 122.820 0.004 0.000 2.540 119 A HA 0.274 4.594 4.320 0.000 0.000 0.239 119 A C 1.348 178.936 177.584 0.007 0.000 1.061 119 A CA 0.621 52.655 52.037 -0.005 0.000 0.758 119 A CB 0.572 19.570 19.000 -0.003 0.000 0.991 119 A HN 1.117 nan 8.150 nan 0.000 0.502 120 V N 2.042 121.962 119.914 0.009 0.000 2.626 120 V HA -0.163 3.957 4.120 0.000 0.000 0.252 120 V C 2.062 178.172 176.094 0.026 0.000 1.067 120 V CA 2.771 65.084 62.300 0.022 0.000 1.081 120 V CB -0.800 31.042 31.823 0.031 0.000 0.686 120 V HN 1.002 nan 8.190 nan 0.000 0.468 121 E N 0.139 120.353 120.200 0.023 0.000 2.160 121 E HA -0.181 4.169 4.350 0.000 0.000 0.195 121 E C 2.177 178.791 176.600 0.023 0.000 0.991 121 E CA 1.361 57.775 56.400 0.024 0.000 0.810 121 E CB -0.258 29.454 29.700 0.019 0.000 0.742 121 E HN 0.597 nan 8.360 nan 0.000 0.466 122 E N 0.038 120.249 120.200 0.019 0.000 2.268 122 E HA -0.082 4.268 4.350 0.000 0.000 0.195 122 E C 1.708 178.320 176.600 0.020 0.000 0.995 122 E CA 0.544 56.955 56.400 0.018 0.000 0.836 122 E CB -0.003 29.707 29.700 0.016 0.000 0.763 122 E HN 0.374 nan 8.360 nan 0.000 0.491 123 L N -0.047 121.190 121.223 0.023 0.000 2.599 123 L HA 0.089 4.429 4.340 0.000 0.000 0.230 123 L C 0.821 177.707 176.870 0.026 0.000 1.141 123 L CA 0.194 55.049 54.840 0.023 0.000 0.877 123 L CB 0.114 42.187 42.059 0.024 0.000 1.009 123 L HN -0.074 nan 8.230 nan 0.000 0.447 124 L N 1.118 122.359 121.223 0.030 0.000 2.556 124 L HA 0.358 4.698 4.340 0.000 0.000 0.243 124 L C -2.327 174.564 176.870 0.035 0.000 1.331 124 L CA -1.726 53.135 54.840 0.035 0.000 0.927 124 L CB 0.802 42.889 42.059 0.047 0.000 1.219 124 L HN -0.155 nan 8.230 nan 0.000 0.490 125 P HA -0.065 nan 4.420 nan 0.000 0.266 125 P C 0.628 177.948 177.300 0.033 0.000 1.193 125 P CA 0.460 63.576 63.100 0.026 0.000 0.770 125 P CB 0.762 32.475 31.700 0.021 0.000 0.836 126 S N 1.288 117.007 115.700 0.032 0.000 3.628 126 S HA -0.212 4.259 4.470 0.000 0.000 0.373 126 S C 0.262 174.897 174.600 0.057 0.000 0.968 126 S CA -0.189 58.035 58.200 0.039 0.000 1.215 126 S CB -1.617 61.605 63.200 0.037 0.000 0.912 126 S HN 0.497 nan 8.310 nan 0.000 0.495 127 I N 2.466 123.068 120.570 0.053 0.000 2.752 127 I HA 0.194 4.364 4.170 0.000 0.000 0.287 127 I C 0.316 176.496 176.117 0.105 0.000 1.188 127 I CA -0.160 61.184 61.300 0.073 0.000 1.427 127 I CB 0.438 38.467 38.000 0.047 0.000 1.365 127 I HN 0.510 nan 8.210 nan 0.000 0.585 128 Y N 7.537 127.849 120.300 0.020 0.000 2.350 128 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 128 Y C -0.090 175.840 175.900 0.050 0.000 1.006 128 Y CA -0.819 57.298 58.100 0.028 0.000 1.166 128 Y CB 0.792 39.259 38.460 0.011 0.000 1.168 128 Y HN 0.583 nan 8.280 nan 0.000 0.502 129 A N 6.845 129.374 122.820 -0.486 0.000 2.276 129 A HA 0.267 4.587 4.320 0.000 0.000 0.316 129 A C -1.363 175.960 177.584 -0.435 0.000 1.229 129 A CA -0.602 51.250 52.037 -0.309 0.000 0.851 129 A CB 0.037 18.934 19.000 -0.171 0.000 1.165 129 A HN 0.845 nan 8.150 nan 0.000 0.513 130 W N 2.671 123.790 121.300 -0.302 0.000 2.381 130 W HA 0.420 5.080 4.660 -0.000 0.000 0.321 130 W C 0.252 176.689 176.519 -0.136 0.000 1.407 130 W CA 0.181 57.435 57.345 -0.152 0.000 1.274 130 W CB -0.319 29.142 29.460 0.001 0.000 1.310 130 W HN 0.903 nan 8.180 nan 0.000 0.551 134 Y N 1.292 121.538 120.300 -0.089 0.000 2.333 134 Y HA -0.062 4.488 4.550 0.000 0.000 0.290 134 Y C 2.045 177.910 175.900 -0.059 0.000 1.144 134 Y CA 2.470 60.524 58.100 -0.076 0.000 1.228 134 Y CB -1.104 37.320 38.460 -0.061 0.000 0.985 134 Y HN 0.609 nan 8.280 nan 0.000 0.542 135 D N 0.334 120.705 120.400 -0.047 0.000 2.264 135 D HA 0.068 4.708 4.640 0.000 0.000 0.208 135 D C 1.441 177.721 176.300 -0.034 0.000 0.966 135 D CA 0.881 54.861 54.000 -0.034 0.000 0.864 135 D CB -0.138 40.648 40.800 -0.023 0.000 0.933 135 D HN 0.700 nan 8.370 nan 0.000 0.499 136 R N 0.000 120.473 120.500 -0.045 0.000 2.786 136 R HA 0.000 4.340 4.340 0.000 0.000 0.208 136 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 136 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 136 R HN 0.000 nan 8.270 nan 0.000 0.535