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 3f8x_1_C DATA FIRST_RESID 17 DATA SEQUENCE PNAAVQSGLQ EWHRIIAEAD WERLPDLLAE DVVFSNPSTF DPYHGKGPLX DATA SEQUENCE VILPAVFSVL ENFQYARHFS SKSGYVLEFN ANXGDELLTG VDLIEFNDAG DATA SEQUENCE KITDLVVXXR PASVVIDLSV EVGKRIAAAQ S 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.288 177.300 -0.019 0.000 1.155 17 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 17 P CB 0.000 31.642 31.700 -0.097 0.000 0.726 18 N N -0.147 118.540 118.700 -0.022 0.000 2.294 18 N HA 0.364 5.104 4.740 0.000 0.000 0.248 18 N C 0.983 176.480 175.510 -0.020 0.000 1.300 18 N CA 0.166 53.207 53.050 -0.015 0.000 0.925 18 N CB -0.115 38.366 38.487 -0.010 0.000 1.188 18 N HN 0.429 nan 8.380 nan 0.000 0.512 19 A N -0.260 122.550 122.820 -0.016 0.000 1.902 19 A HA 0.015 4.335 4.320 0.000 0.000 0.217 19 A C 2.229 179.791 177.584 -0.036 0.000 1.181 19 A CA 2.206 54.231 52.037 -0.020 0.000 0.623 19 A CB -1.606 17.387 19.000 -0.012 0.000 0.818 19 A HN 0.898 nan 8.150 nan 0.000 0.443 20 A N -0.530 122.272 122.820 -0.030 0.000 1.908 20 A HA -0.059 4.261 4.320 0.000 0.000 0.218 20 A C 2.240 179.766 177.584 -0.096 0.000 1.181 20 A CA 1.993 54.010 52.037 -0.034 0.000 0.627 20 A CB -0.969 18.029 19.000 -0.004 0.000 0.818 20 A HN 0.423 nan 8.150 nan 0.000 0.445 21 V N -0.243 119.591 119.914 -0.133 0.000 2.358 21 V HA -0.292 3.828 4.120 0.000 0.000 0.246 21 V C 2.617 178.485 176.094 -0.377 0.000 1.047 21 V CA 2.142 64.238 62.300 -0.341 0.000 1.035 21 V CB -0.918 30.785 31.823 -0.201 0.000 0.658 21 V HN 0.632 nan 8.190 nan 0.000 0.452 22 Q N -0.136 119.575 119.800 -0.148 0.000 2.096 22 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 22 Q C 2.507 178.423 176.000 -0.139 0.000 0.982 22 Q CA 2.010 57.755 55.803 -0.096 0.000 0.850 22 Q CB -0.266 28.455 28.738 -0.027 0.000 0.901 22 Q HN 0.589 nan 8.270 nan 0.000 0.422 23 S N 0.166 115.798 115.700 -0.113 0.000 2.383 23 S HA -0.105 4.365 4.470 0.000 0.000 0.227 23 S C 1.908 176.462 174.600 -0.076 0.000 1.026 23 S CA 1.021 59.177 58.200 -0.073 0.000 0.981 23 S CB -0.436 62.740 63.200 -0.041 0.000 0.818 23 S HN 0.626 nan 8.310 nan 0.000 0.472 24 G N 1.594 110.301 108.800 -0.155 0.000 2.422 24 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 24 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 24 G C 1.384 176.269 174.900 -0.026 0.000 1.146 24 G CA 0.800 45.861 45.100 -0.064 0.000 0.769 24 G HN 0.439 nan 8.290 nan 0.000 0.547 25 L N 0.247 121.284 121.223 -0.311 0.000 2.093 25 L HA 0.046 4.386 4.340 0.000 0.000 0.208 25 L C 2.819 179.695 176.870 0.010 0.000 1.085 25 L CA 1.790 56.531 54.840 -0.165 0.000 0.755 25 L CB -0.528 41.206 42.059 -0.540 0.000 0.904 25 L HN 0.288 nan 8.230 nan 0.000 0.435 26 Q N -0.677 119.123 119.800 0.001 0.000 2.096 26 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 26 Q C 2.127 178.178 176.000 0.086 0.000 0.982 26 Q CA 1.864 57.709 55.803 0.069 0.000 0.850 26 Q CB -0.143 28.599 28.738 0.007 0.000 0.901 26 Q HN 0.550 nan 8.270 nan 0.000 0.422 27 E N 0.591 120.835 120.200 0.072 0.000 2.072 27 E HA -0.185 4.165 4.350 0.000 0.000 0.191 27 E C 1.472 178.114 176.600 0.070 0.000 0.985 27 E CA 1.060 57.493 56.400 0.056 0.000 0.801 27 E CB -0.429 29.311 29.700 0.067 0.000 0.750 27 E HN 0.505 nan 8.360 nan 0.000 0.452 28 W N 1.062 122.347 121.300 -0.026 0.000 2.317 28 W HA -0.284 4.376 4.660 0.000 0.000 0.318 28 W C 1.752 178.201 176.519 -0.117 0.000 1.227 28 W CA 2.164 59.465 57.345 -0.073 0.000 1.269 28 W CB -0.748 28.679 29.460 -0.055 0.000 1.155 28 W HN 0.271 nan 8.180 nan 0.000 0.484 29 H N 0.089 119.196 119.070 0.061 0.000 2.353 29 H HA -0.185 4.371 4.556 0.000 0.000 0.298 29 H C 2.396 177.608 175.328 -0.192 0.000 1.103 29 H CA 2.329 58.350 56.048 -0.046 0.000 1.293 29 H CB -0.529 29.243 29.762 0.016 0.000 1.372 29 H HN 0.236 nan 8.280 nan 0.000 0.501 30 R N 0.591 121.062 120.500 -0.049 0.000 2.073 30 R HA -0.093 4.247 4.340 0.000 0.000 0.234 30 R C 2.514 178.623 176.300 -0.318 0.000 1.134 30 R CA 1.242 57.254 56.100 -0.147 0.000 0.952 30 R CB -0.245 29.991 30.300 -0.106 0.000 0.850 30 R HN 0.217 nan 8.270 nan 0.000 0.433 31 I N 0.649 120.967 120.570 -0.420 0.000 2.163 31 I HA -0.314 3.857 4.170 0.000 0.000 0.243 31 I C 2.089 177.606 176.117 -1.000 0.000 1.085 31 I CA 1.118 62.015 61.300 -0.671 0.000 1.347 31 I CB -0.195 37.428 38.000 -0.628 0.000 1.044 31 I HN 0.188 nan 8.210 nan 0.000 0.408 32 I N 0.855 120.821 120.570 -1.006 0.000 2.252 32 I HA -0.213 3.958 4.170 0.000 0.000 0.245 32 I C 2.620 178.338 176.117 -0.664 0.000 1.102 32 I CA 1.550 62.203 61.300 -1.078 0.000 1.385 32 I CB -0.779 36.573 38.000 -1.080 0.000 1.064 32 I HN 0.124 nan 8.210 nan 0.000 0.414 33 A N -0.345 122.235 122.820 -0.400 0.000 1.930 33 A HA -0.154 4.166 4.320 0.000 0.000 0.217 33 A C 2.104 179.530 177.584 -0.263 0.000 1.175 33 A CA 1.537 53.435 52.037 -0.231 0.000 0.627 33 A CB -0.480 18.449 19.000 -0.118 0.000 0.815 33 A HN 0.514 nan 8.150 nan 0.000 0.443 34 E N -1.181 118.811 120.200 -0.347 0.000 2.474 34 E HA 0.404 4.754 4.350 0.000 0.000 0.195 34 E C 0.550 176.894 176.600 -0.426 0.000 1.039 34 E CA 0.248 56.459 56.400 -0.315 0.000 0.881 34 E CB 0.085 29.624 29.700 -0.268 0.000 0.970 34 E HN 0.653 nan 8.360 nan 0.000 0.486 35 A N 2.633 125.058 122.820 -0.659 0.000 2.704 35 A HA -0.211 4.109 4.320 0.000 0.000 0.299 35 A C 0.255 177.200 177.584 -1.065 0.000 1.507 35 A CA 1.048 52.506 52.037 -0.965 0.000 0.776 35 A CB -1.831 16.962 19.000 -0.345 0.000 1.027 35 A HN 0.292 nan 8.150 nan 0.000 0.475 36 D N -0.930 118.877 120.400 -0.987 0.000 2.741 36 D HA 0.395 5.035 4.640 0.000 0.000 0.233 36 D C 0.924 176.913 176.300 -0.518 0.000 1.160 36 D CA -0.462 53.195 54.000 -0.572 0.000 1.003 36 D CB -0.535 40.032 40.800 -0.387 0.000 1.064 36 D HN 0.592 nan 8.370 nan 0.000 0.503 37 W N 0.564 121.770 121.300 -0.157 0.000 2.425 37 W HA -0.043 4.617 4.660 0.000 0.000 0.277 37 W C 2.108 178.565 176.519 -0.103 0.000 1.231 37 W CA 0.088 57.345 57.345 -0.147 0.000 1.248 37 W CB 0.042 29.420 29.460 -0.136 0.000 1.117 37 W HN 0.337 nan 8.180 nan 0.000 0.568 38 E N 0.738 120.983 120.200 0.075 0.000 2.267 38 E HA -0.192 4.158 4.350 0.000 0.000 0.197 38 E C 1.833 178.441 176.600 0.013 0.000 0.998 38 E CA 0.858 57.281 56.400 0.038 0.000 0.830 38 E CB 0.107 29.812 29.700 0.008 0.000 0.751 38 E HN 0.009 nan 8.360 nan 0.000 0.491 39 R N -0.007 120.479 120.500 -0.022 0.000 2.334 39 R HA 0.061 4.401 4.340 0.000 0.000 0.216 39 R C 1.805 178.107 176.300 0.003 0.000 0.905 39 R CA -0.044 56.041 56.100 -0.025 0.000 1.064 39 R CB -0.311 29.950 30.300 -0.066 0.000 1.046 39 R HN 0.235 nan 8.270 nan 0.000 0.508 40 L N 1.961 123.210 121.223 0.044 0.000 2.027 40 L HA 0.012 4.352 4.340 0.000 0.000 0.206 40 L C -0.982 175.934 176.870 0.077 0.000 1.074 40 L CA 1.926 56.820 54.840 0.090 0.000 0.745 40 L CB -1.016 41.158 42.059 0.191 0.000 0.898 40 L HN 0.009 nan 8.230 nan 0.000 0.433 41 P HA -0.145 nan 4.420 nan 0.000 0.216 41 P C 0.916 178.244 177.300 0.047 0.000 1.150 41 P CA 1.593 64.720 63.100 0.045 0.000 0.843 41 P CB -0.074 31.646 31.700 0.034 0.000 0.787 42 D N -1.347 119.079 120.400 0.044 0.000 2.264 42 D HA -0.096 4.544 4.640 0.000 0.000 0.208 42 D C 1.642 177.981 176.300 0.064 0.000 0.966 42 D CA 0.743 54.770 54.000 0.045 0.000 0.864 42 D CB -0.430 40.389 40.800 0.033 0.000 0.933 42 D HN 0.102 nan 8.370 nan 0.000 0.499 43 L N 0.077 121.350 121.223 0.082 0.000 2.418 43 L HA 0.148 4.488 4.340 0.000 0.000 0.218 43 L C 0.380 177.315 176.870 0.108 0.000 1.125 43 L CA 0.561 55.475 54.840 0.123 0.000 0.835 43 L CB 0.021 42.179 42.059 0.165 0.000 0.953 43 L HN -0.136 nan 8.230 nan 0.000 0.454 44 L N 0.351 121.618 121.223 0.074 0.000 2.334 44 L HA 0.510 4.850 4.340 0.000 0.000 0.277 44 L C 0.641 177.534 176.870 0.039 0.000 1.075 44 L CA -0.602 54.263 54.840 0.041 0.000 0.804 44 L CB 0.933 43.013 42.059 0.035 0.000 1.174 44 L HN 0.022 nan 8.230 nan 0.000 0.438 45 A N 1.850 124.685 122.820 0.024 0.000 2.425 45 A HA 0.065 4.385 4.320 0.000 0.000 0.242 45 A C 1.188 178.793 177.584 0.035 0.000 1.077 45 A CA -0.222 51.835 52.037 0.032 0.000 0.781 45 A CB 0.429 19.445 19.000 0.026 0.000 1.020 45 A HN 0.890 nan 8.150 nan 0.000 0.494 46 E N 0.651 120.873 120.200 0.038 0.000 2.118 46 E HA -0.207 4.143 4.350 0.000 0.000 0.195 46 E C 0.244 176.875 176.600 0.051 0.000 0.992 46 E CA 1.691 58.115 56.400 0.040 0.000 0.804 46 E CB -0.003 29.718 29.700 0.035 0.000 0.741 46 E HN 0.805 nan 8.360 nan 0.000 0.458 47 D N 0.270 120.702 120.400 0.052 0.000 2.587 47 D HA 0.003 4.643 4.640 0.000 0.000 0.233 47 D C 0.476 176.826 176.300 0.084 0.000 1.213 47 D CA -0.380 53.663 54.000 0.073 0.000 0.827 47 D CB -0.316 40.520 40.800 0.059 0.000 1.006 47 D HN -0.086 nan 8.370 nan 0.000 0.490 48 V N 1.035 120.987 119.914 0.064 0.000 2.788 48 V HA 0.149 4.269 4.120 0.000 0.000 0.307 48 V C 0.198 176.336 176.094 0.074 0.000 1.069 48 V CA -0.208 62.120 62.300 0.046 0.000 1.173 48 V CB 1.028 32.863 31.823 0.020 0.000 0.925 48 V HN 0.245 nan 8.190 nan 0.000 0.492 49 V N 4.993 124.934 119.914 0.046 0.000 2.667 49 V HA 0.726 4.846 4.120 0.000 0.000 0.308 49 V C -0.690 175.464 176.094 0.101 0.000 1.048 49 V CA -0.926 61.375 62.300 0.002 0.000 0.928 49 V CB 1.557 33.337 31.823 -0.072 0.000 1.004 49 V HN 0.867 nan 8.190 nan 0.000 0.444 50 F N 2.148 122.049 119.950 -0.081 0.000 2.562 50 F HA 0.788 5.315 4.527 0.000 0.000 0.319 50 F C -0.340 175.464 175.800 0.006 0.000 1.154 50 F CA -0.829 57.162 58.000 -0.014 0.000 0.931 50 F CB 1.974 40.989 39.000 0.024 0.000 1.198 50 F HN 0.585 nan 8.300 nan 0.000 0.444 51 S N 5.449 120.958 115.700 -0.318 0.000 2.530 51 S HA 0.388 4.858 4.470 0.000 0.000 0.322 51 S C -0.591 173.675 174.600 -0.558 0.000 1.085 51 S CA -0.811 57.132 58.200 -0.429 0.000 1.096 51 S CB 0.794 63.843 63.200 -0.252 0.000 0.988 51 S HN 0.778 nan 8.310 nan 0.000 0.466 52 N N 2.311 120.635 118.700 -0.626 0.000 2.476 52 N HA 0.531 5.271 4.740 0.000 0.000 0.276 52 N C -2.267 173.161 175.510 -0.137 0.000 1.204 52 N CA -1.708 51.077 53.050 -0.442 0.000 0.974 52 N CB 0.325 38.555 38.487 -0.428 0.000 1.204 52 N HN 0.112 nan 8.380 nan 0.000 0.543 53 P HA -0.008 nan 4.420 nan 0.000 0.233 53 P C 0.338 177.648 177.300 0.017 0.000 1.167 53 P CA 0.803 63.913 63.100 0.018 0.000 0.770 53 P CB 0.085 31.822 31.700 0.061 0.000 0.837 54 S N -2.549 113.157 115.700 0.010 0.000 2.520 54 S HA 0.144 4.614 4.470 0.000 0.000 0.219 54 S C 0.732 175.349 174.600 0.029 0.000 1.028 54 S CA 0.122 58.337 58.200 0.025 0.000 0.921 54 S CB -0.625 62.594 63.200 0.032 0.000 0.844 54 S HN 0.220 nan 8.310 nan 0.000 0.495 55 T N -1.597 112.966 114.554 0.015 0.000 2.909 55 T HA 0.628 4.978 4.350 0.000 0.000 0.299 55 T C -0.001 174.704 174.700 0.008 0.000 1.073 55 T CA -0.750 61.364 62.100 0.023 0.000 0.999 55 T CB 1.227 70.098 68.868 0.005 0.000 1.098 55 T HN -0.013 nan 8.240 nan 0.000 0.477 56 F N 1.575 121.471 119.950 -0.089 0.000 2.163 56 F HA 0.167 4.694 4.527 0.000 0.000 0.297 56 F C 0.613 176.335 175.800 -0.131 0.000 1.094 56 F CA 0.662 58.606 58.000 -0.094 0.000 1.290 56 F CB -0.086 38.873 39.000 -0.069 0.000 1.017 56 F HN 0.547 nan 8.300 nan 0.000 0.483 57 D N 3.220 123.539 120.400 -0.135 0.000 2.424 57 D HA 0.113 4.753 4.640 0.000 0.000 0.244 57 D C -2.091 173.950 176.300 -0.431 0.000 1.134 57 D CA -1.360 52.488 54.000 -0.254 0.000 0.881 57 D CB 0.254 40.962 40.800 -0.155 0.000 1.191 57 D HN 0.124 nan 8.370 nan 0.000 0.445 58 P HA 0.110 nan 4.420 nan 0.000 0.274 58 P C -0.866 176.132 177.300 -0.503 0.000 1.237 58 P CA -0.231 62.604 63.100 -0.442 0.000 0.793 58 P CB 0.501 31.942 31.700 -0.432 0.000 0.977 59 Y N -0.217 119.912 120.300 -0.285 0.000 2.352 59 Y HA 0.319 4.869 4.550 0.000 0.000 0.326 59 Y C 1.228 176.966 175.900 -0.270 0.000 1.166 59 Y CA 0.050 58.065 58.100 -0.143 0.000 1.182 59 Y CB 0.985 39.481 38.460 0.061 0.000 1.216 59 Y HN 0.336 nan 8.280 nan 0.000 0.474 60 H N 1.017 120.210 119.070 0.205 0.000 2.495 60 H HA 0.565 5.121 4.556 0.000 0.000 0.348 60 H C 0.290 175.691 175.328 0.122 0.000 1.113 60 H CA -0.189 55.935 56.048 0.127 0.000 1.195 60 H CB 1.656 31.458 29.762 0.068 0.000 1.521 60 H HN 0.886 nan 8.280 nan 0.000 0.509 61 G N 1.845 110.764 108.800 0.199 0.000 2.707 61 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 61 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 61 G C 0.594 175.544 174.900 0.083 0.000 1.315 61 G CA -0.325 44.852 45.100 0.127 0.000 0.832 61 G HN 0.590 nan 8.290 nan 0.000 0.573 62 K N 0.420 120.851 120.400 0.053 0.000 2.148 62 K HA -0.023 4.297 4.320 0.000 0.000 0.204 62 K C 2.806 179.407 176.600 0.002 0.000 1.050 62 K CA 1.438 57.739 56.287 0.023 0.000 0.942 62 K CB -0.274 32.240 32.500 0.023 0.000 0.724 62 K HN 0.732 nan 8.250 nan 0.000 0.446 63 G N 2.616 111.427 108.800 0.017 0.000 2.459 63 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 63 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 63 G C -0.916 173.966 174.900 -0.031 0.000 1.183 63 G CA 0.680 45.780 45.100 -0.000 0.000 0.776 63 G HN 0.243 nan 8.290 nan 0.000 0.552 64 P HA 0.007 nan 4.420 nan 0.000 0.216 64 P C 1.141 178.336 177.300 -0.176 0.000 1.150 64 P CA 0.494 63.541 63.100 -0.087 0.000 0.837 64 P CB 0.008 31.701 31.700 -0.013 0.000 0.786 68 I N 0.465 120.892 120.570 -0.237 0.000 2.277 68 I HA -0.088 4.082 4.170 0.000 0.000 0.243 68 I C 2.287 178.250 176.117 -0.257 0.000 1.094 68 I CA 1.487 62.667 61.300 -0.200 0.000 1.393 68 I CB -0.077 37.859 38.000 -0.107 0.000 1.078 68 I HN 0.261 nan 8.210 nan 0.000 0.417 69 L N 0.873 121.868 121.223 -0.381 0.000 2.012 69 L HA -0.157 4.184 4.340 0.000 0.000 0.210 69 L C -0.212 176.293 176.870 -0.609 0.000 1.073 69 L CA 1.956 56.555 54.840 -0.402 0.000 0.748 69 L CB -1.924 39.874 42.059 -0.434 0.000 0.891 69 L HN 0.182 nan 8.230 nan 0.000 0.431 70 P HA -0.165 nan 4.420 nan 0.000 0.218 70 P C 1.363 178.395 177.300 -0.446 0.000 1.148 70 P CA 1.709 64.061 63.100 -1.248 0.000 0.822 70 P CB -0.004 30.933 31.700 -1.272 0.000 0.784 71 A N -0.710 121.918 122.820 -0.319 0.000 1.898 71 A HA -0.129 4.191 4.320 0.000 0.000 0.216 71 A C 2.327 179.839 177.584 -0.120 0.000 1.181 71 A CA 1.616 53.553 52.037 -0.166 0.000 0.620 71 A CB -1.637 17.282 19.000 -0.135 0.000 0.819 71 A HN 0.006 nan 8.150 nan 0.000 0.442 72 V N -1.098 118.730 119.914 -0.144 0.000 2.233 72 V HA -0.263 3.857 4.120 0.000 0.000 0.247 72 V C 2.315 178.288 176.094 -0.202 0.000 1.050 72 V CA 2.256 64.460 62.300 -0.160 0.000 1.010 72 V CB -1.043 30.664 31.823 -0.193 0.000 0.637 72 V HN 0.566 nan 8.190 nan 0.000 0.444 73 F N 1.349 121.198 119.950 -0.169 0.000 2.202 73 F HA -0.218 4.309 4.527 0.000 0.000 0.301 73 F C 2.783 178.535 175.800 -0.081 0.000 1.082 73 F CA 1.690 59.597 58.000 -0.154 0.000 1.313 73 F CB -0.766 38.178 39.000 -0.094 0.000 1.024 73 F HN 0.293 nan 8.300 nan 0.000 0.495 74 S N 0.094 115.845 115.700 0.085 0.000 2.382 74 S HA -0.167 4.303 4.470 0.000 0.000 0.228 74 S C 2.051 176.672 174.600 0.034 0.000 1.027 74 S CA 1.384 59.620 58.200 0.060 0.000 0.991 74 S CB -1.323 61.891 63.200 0.023 0.000 0.823 74 S HN 0.292 nan 8.310 nan 0.000 0.469 75 V N -0.606 119.312 119.914 0.005 0.000 3.129 75 V HA 0.362 4.482 4.120 0.000 0.000 0.259 75 V C 0.919 177.030 176.094 0.028 0.000 1.116 75 V CA 0.202 62.508 62.300 0.011 0.000 1.127 75 V CB -1.130 30.692 31.823 -0.002 0.000 0.742 75 V HN 0.461 nan 8.190 nan 0.000 0.474 76 L N 2.396 123.634 121.223 0.025 0.000 2.407 76 L HA 0.326 4.666 4.340 0.000 0.000 0.282 76 L C 0.390 177.337 176.870 0.129 0.000 1.110 76 L CA 0.284 55.174 54.840 0.083 0.000 0.863 76 L CB -0.089 42.021 42.059 0.086 0.000 1.207 76 L HN 0.392 nan 8.230 nan 0.000 0.454 77 E N 3.488 123.753 120.200 0.110 0.000 2.319 77 E HA 0.143 4.493 4.350 0.000 0.000 0.268 77 E C 0.119 176.791 176.600 0.119 0.000 1.050 77 E CA -0.661 55.799 56.400 0.100 0.000 0.878 77 E CB 0.479 30.220 29.700 0.067 0.000 1.066 77 E HN 0.454 nan 8.360 nan 0.000 0.406 78 N N 1.271 120.034 118.700 0.105 0.000 2.716 78 N HA -0.252 4.488 4.740 0.000 0.000 0.250 78 N C -0.784 174.791 175.510 0.109 0.000 1.033 78 N CA 0.699 53.803 53.050 0.091 0.000 0.727 78 N CB -1.286 37.236 38.487 0.058 0.000 0.950 78 N HN 0.401 nan 8.380 nan 0.000 0.541 79 F N 1.593 121.551 119.950 0.013 0.000 2.578 79 F HA 0.066 4.593 4.527 0.000 0.000 0.381 79 F C 0.555 176.342 175.800 -0.023 0.000 1.069 79 F CA 0.492 58.484 58.000 -0.012 0.000 1.231 79 F CB 0.552 39.525 39.000 -0.045 0.000 1.086 79 F HN 0.007 nan 8.300 nan 0.000 0.564 80 Q N 6.235 125.734 119.800 -0.502 0.000 2.263 80 Q HA 0.149 4.489 4.340 0.000 0.000 0.262 80 Q C -1.405 174.421 176.000 -0.290 0.000 0.984 80 Q CA -0.745 54.919 55.803 -0.233 0.000 0.813 80 Q CB 1.734 30.437 28.738 -0.058 0.000 1.299 80 Q HN 0.603 nan 8.270 nan 0.000 0.428 81 Y N 0.841 121.154 120.300 0.023 0.000 2.497 81 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 81 Y C 0.844 176.819 175.900 0.126 0.000 1.199 81 Y CA 0.585 58.781 58.100 0.159 0.000 1.425 81 Y CB 0.752 39.400 38.460 0.313 0.000 1.291 81 Y HN 0.769 nan 8.280 nan 0.000 0.562 82 A N 3.800 126.835 122.820 0.358 0.000 3.251 82 A HA 0.543 4.863 4.320 0.000 0.000 0.194 82 A C -0.052 177.673 177.584 0.235 0.000 1.365 82 A CA -0.707 51.463 52.037 0.222 0.000 1.543 82 A CB 0.217 19.305 19.000 0.146 0.000 1.626 82 A HN 0.675 nan 8.150 nan 0.000 0.563 83 R N 0.562 121.160 120.500 0.163 0.000 2.590 83 R HA 0.409 4.749 4.340 0.000 0.000 0.274 83 R C -0.776 175.559 176.300 0.058 0.000 1.061 83 R CA 0.452 56.555 56.100 0.005 0.000 1.081 83 R CB 0.102 30.407 30.300 0.009 0.000 0.984 83 R HN 0.888 nan 8.270 nan 0.000 0.448 84 H N -0.498 118.384 119.070 -0.314 0.000 2.821 84 H HA 0.621 5.177 4.556 0.000 0.000 0.373 84 H C -1.237 173.760 175.328 -0.551 0.000 1.165 84 H CA -0.983 54.964 56.048 -0.168 0.000 1.154 84 H CB 1.124 30.887 29.762 0.001 0.000 1.765 84 H HN 0.312 nan 8.280 nan 0.000 0.549 85 F N 0.391 120.481 119.950 0.233 0.000 2.626 85 F HA 0.655 5.182 4.527 0.000 0.000 0.311 85 F C -0.323 175.607 175.800 0.217 0.000 1.088 85 F CA -0.738 57.354 58.000 0.153 0.000 0.949 85 F CB 2.647 41.700 39.000 0.087 0.000 1.322 85 F HN 0.900 nan 8.300 nan 0.000 0.461 86 S N -0.023 115.850 115.700 0.289 0.000 2.627 86 S HA 0.935 5.405 4.470 0.000 0.000 0.283 86 S C -0.821 173.773 174.600 -0.010 0.000 1.127 86 S CA -0.365 57.874 58.200 0.064 0.000 0.863 86 S CB 1.871 65.085 63.200 0.023 0.000 1.121 86 S HN 0.963 nan 8.310 nan 0.000 0.479 87 S N 0.106 115.722 115.700 -0.139 0.000 2.851 87 S HA 0.793 5.263 4.470 0.000 0.000 0.317 87 S C 1.128 175.647 174.600 -0.136 0.000 1.144 87 S CA -0.239 57.906 58.200 -0.092 0.000 0.862 87 S CB 0.473 63.632 63.200 -0.067 0.000 1.259 87 S HN 1.287 nan 8.310 nan 0.000 0.564 88 K N 0.381 120.731 120.400 -0.083 0.000 2.211 88 K HA 0.069 4.389 4.320 0.000 0.000 0.203 88 K C 1.891 178.437 176.600 -0.091 0.000 1.050 88 K CA 1.967 58.211 56.287 -0.072 0.000 0.945 88 K CB -1.187 31.291 32.500 -0.036 0.000 0.732 88 K HN 1.076 nan 8.250 nan 0.000 0.451 89 S N -2.894 112.750 115.700 -0.093 0.000 2.666 89 S HA 0.487 4.957 4.470 0.000 0.000 0.239 89 S C 0.852 175.438 174.600 -0.022 0.000 1.031 89 S CA 0.245 58.422 58.200 -0.039 0.000 1.015 89 S CB 0.647 63.848 63.200 0.003 0.000 0.981 89 S HN 0.915 nan 8.310 nan 0.000 0.547 90 G N -0.242 108.442 108.800 -0.194 0.000 2.606 90 G HA2 0.631 4.591 3.960 0.000 0.000 0.300 90 G HA3 0.631 4.591 3.960 0.000 0.000 0.300 90 G C -2.264 172.365 174.900 -0.451 0.000 1.360 90 G CA -0.794 44.224 45.100 -0.137 0.000 0.783 90 G HN 0.177 nan 8.290 nan 0.000 0.484 91 Y N -1.791 118.583 120.300 0.124 0.000 2.588 91 Y HA 0.626 5.176 4.550 0.000 0.000 0.343 91 Y C -0.313 175.656 175.900 0.115 0.000 1.065 91 Y CA -0.990 57.186 58.100 0.126 0.000 1.038 91 Y CB 2.672 41.196 38.460 0.107 0.000 1.297 91 Y HN 0.374 nan 8.280 nan 0.000 0.467 92 V N 3.763 123.899 119.914 0.370 0.000 2.448 92 V HA 0.444 4.564 4.120 0.000 0.000 0.295 92 V C -0.758 175.594 176.094 0.430 0.000 1.025 92 V CA -0.788 61.703 62.300 0.319 0.000 0.859 92 V CB 1.540 33.488 31.823 0.208 0.000 0.988 92 V HN 0.523 nan 8.190 nan 0.000 0.431 93 L N 4.481 125.922 121.223 0.362 0.000 2.295 93 L HA 0.544 4.885 4.340 0.000 0.000 0.281 93 L C 0.300 177.496 176.870 0.545 0.000 1.018 93 L CA -0.266 54.807 54.840 0.389 0.000 0.841 93 L CB 1.515 43.669 42.059 0.158 0.000 1.218 93 L HN 0.658 nan 8.230 nan 0.000 0.424 94 E N 3.728 124.213 120.200 0.476 0.000 2.390 94 E HA 0.399 4.749 4.350 0.000 0.000 0.261 94 E C -1.319 175.553 176.600 0.454 0.000 1.076 94 E CA -0.373 56.223 56.400 0.325 0.000 0.905 94 E CB 0.946 30.801 29.700 0.259 0.000 0.984 94 E HN 0.387 nan 8.360 nan 0.000 0.427 95 F N 1.004 121.062 119.950 0.180 0.000 2.643 95 F HA 0.538 5.065 4.527 0.000 0.000 0.314 95 F C -1.355 174.358 175.800 -0.145 0.000 1.096 95 F CA -1.308 56.639 58.000 -0.089 0.000 0.953 95 F CB 0.798 39.516 39.000 -0.470 0.000 1.345 95 F HN 0.420 nan 8.300 nan 0.000 0.468 96 N N 0.812 119.509 118.700 -0.003 0.000 2.262 96 N HA 0.901 5.641 4.740 0.000 0.000 0.295 96 N C -1.419 174.091 175.510 -0.001 0.000 1.161 96 N CA -0.441 52.611 53.050 0.003 0.000 0.767 96 N CB 2.408 40.886 38.487 -0.016 0.000 1.499 96 N HN 1.225 nan 8.380 nan 0.000 0.476 97 A N 0.144 123.009 122.820 0.076 0.000 2.467 97 A HA 0.671 4.991 4.320 0.000 0.000 0.301 97 A C -1.807 175.832 177.584 0.091 0.000 1.126 97 A CA -0.832 51.265 52.037 0.099 0.000 0.632 97 A CB 0.873 19.994 19.000 0.202 0.000 1.331 97 A HN 1.070 nan 8.150 nan 0.000 0.482 101 D N 0.704 121.117 120.400 0.022 0.000 2.319 101 D HA 0.113 4.753 4.640 0.000 0.000 0.230 101 D C 0.167 176.479 176.300 0.021 0.000 1.094 101 D CA 0.221 54.233 54.000 0.020 0.000 0.856 101 D CB 0.044 40.853 40.800 0.016 0.000 0.915 101 D HN 0.478 nan 8.370 nan 0.000 0.517 102 E N 0.765 120.980 120.200 0.024 0.000 2.081 102 E HA 0.310 4.660 4.350 0.000 0.000 0.281 102 E C -0.142 176.477 176.600 0.031 0.000 0.986 102 E CA -0.496 55.919 56.400 0.025 0.000 0.796 102 E CB 1.546 31.261 29.700 0.026 0.000 1.085 102 E HN 0.252 nan 8.360 nan 0.000 0.398 103 L N 4.429 125.668 121.223 0.027 0.000 2.375 103 L HA 0.484 4.824 4.340 0.000 0.000 0.271 103 L C -0.154 176.733 176.870 0.029 0.000 1.107 103 L CA -0.670 54.187 54.840 0.029 0.000 0.806 103 L CB 0.220 42.291 42.059 0.020 0.000 1.146 103 L HN 0.435 nan 8.230 nan 0.000 0.447 104 L N 0.069 121.313 121.223 0.036 0.000 2.568 104 L HA 0.901 5.241 4.340 0.000 0.000 0.257 104 L C -0.441 176.429 176.870 -0.000 0.000 1.024 104 L CA -0.409 54.447 54.840 0.027 0.000 0.854 104 L CB 2.065 44.160 42.059 0.060 0.000 1.460 104 L HN 0.597 nan 8.230 nan 0.000 0.409 105 T N -2.237 112.278 114.554 -0.066 0.000 2.887 105 T HA 1.011 5.361 4.350 0.000 0.000 0.292 105 T C -0.208 174.266 174.700 -0.377 0.000 1.087 105 T CA -0.218 61.766 62.100 -0.193 0.000 1.009 105 T CB 1.685 70.467 68.868 -0.143 0.000 1.203 105 T HN 1.543 nan 8.240 nan 0.000 0.518 106 G N -0.457 107.831 108.800 -0.854 0.000 2.550 106 G HA2 0.662 4.622 3.960 0.000 0.000 0.293 106 G HA3 0.662 4.622 3.960 0.000 0.000 0.293 106 G C -1.217 173.117 174.900 -0.943 0.000 1.402 106 G CA -0.196 44.309 45.100 -0.992 0.000 0.784 106 G HN 1.757 nan 8.290 nan 0.000 0.482 107 V N -2.349 117.382 119.914 -0.305 0.000 2.876 107 V HA 0.797 4.917 4.120 0.000 0.000 0.312 107 V C -1.635 174.736 176.094 0.461 0.000 1.085 107 V CA -1.169 61.201 62.300 0.116 0.000 0.945 107 V CB 2.317 34.195 31.823 0.093 0.000 1.017 107 V HN 0.529 nan 8.190 nan 0.000 0.428 108 D N 3.743 124.500 120.400 0.596 0.000 2.349 108 D HA 0.444 5.084 4.640 0.000 0.000 0.232 108 D C -0.574 175.868 176.300 0.236 0.000 1.071 108 D CA 0.126 54.400 54.000 0.457 0.000 0.832 108 D CB 2.279 43.420 40.800 0.567 0.000 1.086 108 D HN 0.781 nan 8.370 nan 0.000 0.504 109 L N 3.661 124.970 121.223 0.143 0.000 2.257 109 L HA 0.482 4.822 4.340 0.000 0.000 0.290 109 L C -0.984 175.877 176.870 -0.016 0.000 1.044 109 L CA -0.445 54.440 54.840 0.075 0.000 0.810 109 L CB 0.298 42.391 42.059 0.057 0.000 1.193 109 L HN 0.263 nan 8.230 nan 0.000 0.425 110 I N 4.861 125.404 120.570 -0.046 0.000 2.447 110 I HA 0.406 4.576 4.170 0.000 0.000 0.287 110 I C -0.637 175.412 176.117 -0.113 0.000 1.023 110 I CA -0.676 60.499 61.300 -0.208 0.000 1.083 110 I CB 1.774 39.525 38.000 -0.415 0.000 1.245 110 I HN 0.493 nan 8.210 nan 0.000 0.434 111 E N 5.542 125.617 120.200 -0.209 0.000 2.179 111 E HA 0.545 4.895 4.350 0.000 0.000 0.275 111 E C -1.299 175.148 176.600 -0.254 0.000 0.945 111 E CA -0.540 55.799 56.400 -0.102 0.000 0.792 111 E CB 2.649 32.315 29.700 -0.056 0.000 1.125 111 E HN 0.267 nan 8.360 nan 0.000 0.397 112 F N 1.778 121.725 119.950 -0.005 0.000 2.522 112 F HA 0.220 4.747 4.527 0.000 0.000 0.324 112 F C 0.988 176.792 175.800 0.007 0.000 1.077 112 F CA -1.035 56.972 58.000 0.012 0.000 0.944 112 F CB 1.124 40.147 39.000 0.039 0.000 1.175 112 F HN 0.322 nan 8.300 nan 0.000 0.468 113 N N -0.047 118.773 118.700 0.199 0.000 2.364 113 N HA 0.084 4.824 4.740 0.000 0.000 0.264 113 N C 0.291 175.879 175.510 0.129 0.000 1.263 113 N CA -0.355 52.772 53.050 0.127 0.000 0.959 113 N CB 0.295 38.832 38.487 0.084 0.000 1.204 113 N HN 0.455 nan 8.380 nan 0.000 0.550 114 D N -0.822 119.625 120.400 0.078 0.000 2.218 114 D HA -0.072 4.568 4.640 0.000 0.000 0.204 114 D C 1.185 177.519 176.300 0.056 0.000 0.976 114 D CA 1.358 55.392 54.000 0.056 0.000 0.853 114 D CB -0.413 40.410 40.800 0.037 0.000 0.939 114 D HN 0.711 nan 8.370 nan 0.000 0.481 115 A N -0.394 122.469 122.820 0.070 0.000 2.238 115 A HA 0.399 4.719 4.320 0.000 0.000 0.208 115 A C 1.687 179.325 177.584 0.090 0.000 1.177 115 A CA 0.933 53.009 52.037 0.066 0.000 0.804 115 A CB -0.194 18.843 19.000 0.062 0.000 0.823 115 A HN 0.220 nan 8.150 nan 0.000 0.482 116 G N -0.602 108.277 108.800 0.132 0.000 2.137 116 G HA2 -0.206 3.754 3.960 0.000 0.000 0.237 116 G HA3 -0.206 3.754 3.960 0.000 0.000 0.237 116 G C -0.077 175.055 174.900 0.387 0.000 1.002 116 G CA 0.370 45.575 45.100 0.174 0.000 0.702 116 G HN 0.389 nan 8.290 nan 0.000 0.515 117 K N 0.062 120.659 120.400 0.328 0.000 2.156 117 K HA 0.608 4.928 4.320 0.000 0.000 0.254 117 K C 0.670 177.331 176.600 0.102 0.000 0.950 117 K CA -1.052 55.373 56.287 0.231 0.000 0.849 117 K CB 1.658 34.229 32.500 0.118 0.000 1.100 117 K HN 0.248 nan 8.250 nan 0.000 0.434 118 I N 2.247 122.751 120.570 -0.110 0.000 2.452 118 I HA -0.037 4.133 4.170 0.000 0.000 0.287 118 I C 1.520 177.529 176.117 -0.181 0.000 1.079 118 I CA 0.175 61.236 61.300 -0.399 0.000 1.387 118 I CB 0.753 38.494 38.000 -0.433 0.000 1.404 118 I HN 0.727 nan 8.210 nan 0.000 0.522 119 T N -0.115 114.335 114.554 -0.174 0.000 3.015 119 T HA 0.140 4.490 4.350 0.000 0.000 0.250 119 T C 0.181 174.843 174.700 -0.064 0.000 1.057 119 T CA -0.037 62.021 62.100 -0.071 0.000 1.066 119 T CB 0.255 69.106 68.868 -0.029 0.000 0.959 119 T HN 0.535 nan 8.240 nan 0.000 0.488 120 D N -0.132 120.200 120.400 -0.113 0.000 2.886 120 D HA 0.519 5.159 4.640 0.000 0.000 0.216 120 D C -2.096 174.146 176.300 -0.096 0.000 1.256 120 D CA -0.667 53.294 54.000 -0.064 0.000 0.844 120 D CB 2.133 42.906 40.800 -0.045 0.000 1.669 120 D HN 0.186 nan 8.370 nan 0.000 0.513 121 L N 3.790 125.015 121.223 0.005 0.000 2.406 121 L HA 0.702 5.042 4.340 0.000 0.000 0.272 121 L C -1.763 175.221 176.870 0.190 0.000 0.980 121 L CA -0.574 54.294 54.840 0.046 0.000 0.831 121 L CB 1.803 43.898 42.059 0.060 0.000 1.253 121 L HN 0.247 nan 8.230 nan 0.000 0.406 122 V N 5.783 125.772 119.914 0.125 0.000 2.487 122 V HA 0.690 4.810 4.120 0.000 0.000 0.298 122 V C -0.098 176.106 176.094 0.184 0.000 1.028 122 V CA -0.539 61.826 62.300 0.108 0.000 0.860 122 V CB 1.712 33.554 31.823 0.033 0.000 0.991 122 V HN 0.613 nan 8.190 nan 0.000 0.427 127 P HA 0.088 nan 4.420 nan 0.000 0.274 127 P C 0.338 177.643 177.300 0.008 0.000 1.237 127 P CA -0.008 63.093 63.100 0.001 0.000 0.793 127 P CB 1.157 32.858 31.700 0.003 0.000 0.977 128 A N 2.437 125.261 122.820 0.008 0.000 1.948 128 A HA -0.218 4.103 4.320 0.000 0.000 0.220 128 A C 2.250 179.843 177.584 0.014 0.000 1.177 128 A CA 2.520 54.564 52.037 0.012 0.000 0.636 128 A CB -1.814 17.191 19.000 0.009 0.000 0.815 128 A HN 0.687 nan 8.150 nan 0.000 0.449 129 S N -0.413 115.294 115.700 0.012 0.000 2.383 129 S HA -0.133 4.337 4.470 0.000 0.000 0.229 129 S C 1.694 176.304 174.600 0.016 0.000 1.030 129 S CA 1.499 59.706 58.200 0.012 0.000 1.002 129 S CB -0.921 62.285 63.200 0.010 0.000 0.829 129 S HN 0.284 nan 8.310 nan 0.000 0.467 130 V N 1.690 121.615 119.914 0.019 0.000 2.453 130 V HA -0.083 4.037 4.120 0.000 0.000 0.247 130 V C 2.630 178.742 176.094 0.030 0.000 1.048 130 V CA 1.335 63.650 62.300 0.025 0.000 1.049 130 V CB -0.726 31.114 31.823 0.028 0.000 0.672 130 V HN 0.455 nan 8.190 nan 0.000 0.457 131 V N 0.100 120.032 119.914 0.031 0.000 2.407 131 V HA -0.245 3.875 4.120 0.000 0.000 0.248 131 V C 2.361 178.472 176.094 0.028 0.000 1.055 131 V CA 1.626 63.947 62.300 0.035 0.000 1.049 131 V CB -0.603 31.242 31.823 0.036 0.000 0.662 131 V HN 0.381 nan 8.190 nan 0.000 0.455 132 I N 0.512 121.096 120.570 0.023 0.000 2.163 132 I HA -0.221 3.949 4.170 0.000 0.000 0.243 132 I C 2.325 178.454 176.117 0.019 0.000 1.085 132 I CA 1.816 63.127 61.300 0.020 0.000 1.347 132 I CB -1.370 36.639 38.000 0.016 0.000 1.044 132 I HN 0.352 nan 8.210 nan 0.000 0.408 133 D N 0.730 121.141 120.400 0.019 0.000 2.117 133 D HA -0.170 4.470 4.640 0.000 0.000 0.197 133 D C 2.315 178.626 176.300 0.018 0.000 0.987 133 D CA 0.893 54.904 54.000 0.017 0.000 0.829 133 D CB -0.427 40.383 40.800 0.018 0.000 0.961 133 D HN 0.296 nan 8.370 nan 0.000 0.460 134 L N 0.416 121.652 121.223 0.022 0.000 2.046 134 L HA -0.184 4.156 4.340 0.000 0.000 0.208 134 L C 2.328 179.207 176.870 0.016 0.000 1.077 134 L CA 1.426 56.279 54.840 0.021 0.000 0.747 134 L CB -0.257 41.820 42.059 0.030 0.000 0.896 134 L HN -0.064 nan 8.230 nan 0.000 0.432 135 S N -1.061 114.651 115.700 0.020 0.000 2.368 135 S HA -0.172 4.298 4.470 0.000 0.000 0.225 135 S C 1.907 176.516 174.600 0.015 0.000 1.030 135 S CA 1.503 59.715 58.200 0.020 0.000 0.999 135 S CB -0.360 62.855 63.200 0.025 0.000 0.844 135 S HN 0.359 nan 8.310 nan 0.000 0.459 136 V N 1.585 121.508 119.914 0.014 0.000 2.287 136 V HA -0.144 3.976 4.120 0.000 0.000 0.248 136 V C 2.674 178.773 176.094 0.007 0.000 1.053 136 V CA 2.357 64.664 62.300 0.011 0.000 1.027 136 V CB -0.877 30.952 31.823 0.011 0.000 0.646 136 V HN 0.540 nan 8.190 nan 0.000 0.447 137 E N 0.216 120.419 120.200 0.006 0.000 2.106 137 E HA -0.156 4.194 4.350 0.000 0.000 0.192 137 E C 2.022 178.619 176.600 -0.005 0.000 0.984 137 E CA 1.422 57.823 56.400 0.002 0.000 0.806 137 E CB -0.380 29.323 29.700 0.004 0.000 0.750 137 E HN 0.338 nan 8.360 nan 0.000 0.458 138 V N 0.299 120.209 119.914 -0.008 0.000 2.343 138 V HA -0.208 3.912 4.120 0.000 0.000 0.247 138 V C 2.284 178.366 176.094 -0.020 0.000 1.051 138 V CA 1.916 64.204 62.300 -0.020 0.000 1.036 138 V CB -1.107 30.704 31.823 -0.019 0.000 0.654 138 V HN 0.512 nan 8.190 nan 0.000 0.451 139 G N -0.224 108.572 108.800 -0.007 0.000 2.440 139 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 139 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 139 G C 1.661 176.556 174.900 -0.008 0.000 1.154 139 G CA 0.969 46.066 45.100 -0.004 0.000 0.767 139 G HN 0.493 nan 8.290 nan 0.000 0.552 140 K N -0.025 120.371 120.400 -0.007 0.000 2.097 140 K HA 0.025 4.345 4.320 0.000 0.000 0.205 140 K C 2.712 179.304 176.600 -0.014 0.000 1.050 140 K CA 0.668 56.950 56.287 -0.007 0.000 0.938 140 K CB -0.123 32.375 32.500 -0.004 0.000 0.718 140 K HN 0.157 nan 8.250 nan 0.000 0.442 141 R N 0.627 121.115 120.500 -0.020 0.000 2.115 141 R HA -0.026 4.315 4.340 0.000 0.000 0.230 141 R C 2.284 178.560 176.300 -0.041 0.000 1.111 141 R CA 0.968 57.051 56.100 -0.029 0.000 0.976 141 R CB -0.338 29.941 30.300 -0.035 0.000 0.870 141 R HN 0.219 nan 8.270 nan 0.000 0.445 142 I N 0.829 121.372 120.570 -0.044 0.000 2.142 142 I HA -0.258 3.912 4.170 0.000 0.000 0.240 142 I C 2.638 178.734 176.117 -0.035 0.000 1.078 142 I CA 1.305 62.574 61.300 -0.051 0.000 1.343 142 I CB -0.491 37.479 38.000 -0.050 0.000 1.046 142 I HN 0.137 nan 8.210 nan 0.000 0.405 143 A N 0.566 123.373 122.820 -0.022 0.000 1.986 143 A HA -0.168 4.152 4.320 0.000 0.000 0.220 143 A C 2.153 179.728 177.584 -0.015 0.000 1.171 143 A CA 2.058 54.087 52.037 -0.014 0.000 0.640 143 A CB -0.669 18.326 19.000 -0.008 0.000 0.811 143 A HN 0.481 nan 8.150 nan 0.000 0.451 144 A N -1.124 121.686 122.820 -0.017 0.000 2.460 144 A HA 0.659 4.979 4.320 0.000 0.000 0.258 144 A C 0.996 178.569 177.584 -0.019 0.000 1.300 144 A CA 0.492 52.520 52.037 -0.014 0.000 0.913 144 A CB -0.875 18.118 19.000 -0.011 0.000 1.031 144 A HN 1.005 nan 8.150 nan 0.000 0.512 145 A N -0.333 122.470 122.820 -0.027 0.000 2.531 145 A HA 0.344 4.664 4.320 0.000 0.000 0.236 145 A C 0.902 178.473 177.584 -0.021 0.000 1.062 145 A CA 0.139 52.156 52.037 -0.033 0.000 0.760 145 A CB 0.249 19.220 19.000 -0.049 0.000 0.995 145 A HN 0.406 nan 8.150 nan 0.000 0.501 146 Q N 0.021 119.811 119.800 -0.016 0.000 2.281 146 Q HA 0.170 4.510 4.340 0.000 0.000 0.215 146 Q C 0.227 176.224 176.000 -0.005 0.000 0.867 146 Q CA 0.941 56.740 55.803 -0.008 0.000 0.940 146 Q CB 0.472 29.208 28.738 -0.003 0.000 1.111 146 Q HN 1.084 nan 8.270 nan 0.000 0.513 147 S N 0.000 115.695 115.700 -0.008 0.000 2.498 147 S HA 0.000 4.470 4.470 0.000 0.000 0.327 147 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 147 S CB 0.000 63.208 63.200 0.013 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517