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 2c9b_1_I DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.297 176.300 -0.006 0.000 2.045 14 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 15 A N 2.721 125.539 122.820 -0.003 0.000 3.308 15 A HA 0.362 4.682 4.320 -0.000 0.000 0.275 15 A C 0.892 178.476 177.584 -0.000 0.000 0.950 15 A CA 0.198 52.233 52.037 -0.003 0.000 0.987 15 A CB -0.018 18.982 19.000 -0.001 0.000 1.146 15 A HN 0.417 nan 8.150 nan 0.000 0.488 16 S N -1.028 114.671 115.700 -0.002 0.000 2.470 16 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 16 S C 1.640 176.241 174.600 0.002 0.000 1.006 16 S CA 1.111 59.311 58.200 0.001 0.000 0.934 16 S CB -0.151 63.049 63.200 -0.001 0.000 0.778 16 S HN 0.861 nan 8.310 nan 0.000 0.517 17 G N 0.983 109.782 108.800 -0.003 0.000 2.813 17 G HA2 0.230 4.190 3.960 -0.000 0.000 0.209 17 G HA3 0.230 4.190 3.960 -0.000 0.000 0.209 17 G C 0.302 175.204 174.900 0.003 0.000 1.150 17 G CA 0.316 45.414 45.100 -0.003 0.000 0.785 17 G HN 0.498 nan 8.290 nan 0.000 0.535 18 V N 0.961 120.881 119.914 0.009 0.000 2.432 18 V HA 0.521 4.641 4.120 -0.000 0.000 0.275 18 V C -0.173 175.944 176.094 0.039 0.000 1.043 18 V CA -1.234 61.078 62.300 0.020 0.000 0.925 18 V CB 0.831 32.664 31.823 0.016 0.000 0.985 18 V HN 0.264 nan 8.190 nan 0.000 0.466 19 R N 5.433 125.967 120.500 0.057 0.000 2.265 19 R HA 0.543 4.883 4.340 -0.000 0.000 0.314 19 R C -0.972 175.439 176.300 0.186 0.000 1.053 19 R CA -0.509 55.661 56.100 0.117 0.000 0.931 19 R CB 1.316 31.660 30.300 0.073 0.000 1.024 19 R HN 0.644 nan 8.270 nan 0.000 0.457 20 L N 2.052 123.384 121.223 0.181 0.000 2.386 20 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 20 L C -1.243 175.536 176.870 -0.153 0.000 0.993 20 L CA -0.344 54.520 54.840 0.039 0.000 0.819 20 L CB 2.042 44.107 42.059 0.010 0.000 1.294 20 L HN 0.758 nan 8.230 nan 0.000 0.414 21 A N 5.581 128.197 122.820 -0.340 0.000 2.386 21 A HA 0.866 5.185 4.320 -0.000 0.000 0.311 21 A C -1.200 176.261 177.584 -0.205 0.000 1.068 21 A CA -0.441 51.319 52.037 -0.462 0.000 0.743 21 A CB 1.036 19.534 19.000 -0.837 0.000 1.258 21 A HN 0.632 nan 8.150 nan 0.000 0.429 22 I N 2.117 122.602 120.570 -0.141 0.000 2.447 22 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 22 I C -0.664 175.420 176.117 -0.056 0.000 1.023 22 I CA -0.887 60.367 61.300 -0.075 0.000 1.083 22 I CB 1.971 39.943 38.000 -0.046 0.000 1.245 22 I HN 0.396 nan 8.210 nan 0.000 0.434 23 V N 6.524 126.413 119.914 -0.040 0.000 2.384 23 V HA 0.882 5.002 4.120 -0.000 0.000 0.287 23 V C -0.368 175.723 176.094 -0.004 0.000 1.020 23 V CA -0.046 62.241 62.300 -0.021 0.000 0.850 23 V CB 1.328 33.140 31.823 -0.019 0.000 0.987 23 V HN 0.805 nan 8.190 nan 0.000 0.436 24 A N 5.207 128.032 122.820 0.007 0.000 2.356 24 A HA 0.852 5.172 4.320 -0.000 0.000 0.310 24 A C 0.073 177.679 177.584 0.038 0.000 1.075 24 A CA -0.142 51.908 52.037 0.022 0.000 0.746 24 A CB 1.689 20.703 19.000 0.023 0.000 1.221 24 A HN 1.387 nan 8.150 nan 0.000 0.443 25 S N 1.316 117.048 115.700 0.054 0.000 2.624 25 S HA 0.464 4.934 4.470 -0.000 0.000 0.263 25 S C 0.657 175.317 174.600 0.101 0.000 1.287 25 S CA 0.182 58.430 58.200 0.081 0.000 0.990 25 S CB 1.306 64.562 63.200 0.094 0.000 0.950 25 S HN 0.637 nan 8.310 nan 0.000 0.561 26 S N -1.050 114.724 115.700 0.123 0.000 2.520 26 S HA 0.167 4.637 4.470 -0.000 0.000 0.219 26 S C 0.144 174.808 174.600 0.106 0.000 1.028 26 S CA -0.625 57.632 58.200 0.095 0.000 0.921 26 S CB -0.113 63.120 63.200 0.055 0.000 0.844 26 S HN 0.747 nan 8.310 nan 0.000 0.495 27 W N 5.021 126.298 121.300 -0.038 0.000 2.385 27 W HA -0.018 4.642 4.660 -0.000 0.000 0.336 27 W C -0.267 176.190 176.519 -0.104 0.000 1.351 27 W CA 1.158 58.421 57.345 -0.138 0.000 1.295 27 W CB -0.232 29.140 29.460 -0.147 0.000 1.239 27 W HN 0.469 nan 8.180 nan 0.000 0.565 28 H N 2.677 121.759 119.070 0.020 0.000 2.935 28 H HA -0.150 4.406 4.556 -0.000 0.000 0.341 28 H C 1.225 176.575 175.328 0.037 0.000 1.161 28 H CA 0.852 56.928 56.048 0.047 0.000 1.135 28 H CB -1.594 28.259 29.762 0.151 0.000 1.605 28 H HN 0.692 nan 8.280 nan 0.000 0.409 29 G N 1.479 110.316 108.800 0.060 0.000 2.446 29 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 29 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 29 G C 1.623 176.554 174.900 0.051 0.000 1.168 29 G CA 1.021 46.145 45.100 0.040 0.000 0.771 29 G HN 0.508 nan 8.290 nan 0.000 0.551 30 K N 0.062 120.492 120.400 0.050 0.000 2.032 30 K HA -0.040 4.279 4.320 -0.000 0.000 0.209 30 K C 2.483 179.109 176.600 0.043 0.000 1.048 30 K CA 1.312 57.622 56.287 0.038 0.000 0.927 30 K CB -0.256 32.262 32.500 0.031 0.000 0.712 30 K HN 0.412 nan 8.250 nan 0.000 0.441 31 I N 0.420 121.026 120.570 0.061 0.000 2.353 31 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 31 I C 2.399 178.551 176.117 0.058 0.000 1.119 31 I CA 0.531 61.862 61.300 0.053 0.000 1.417 31 I CB -0.288 37.743 38.000 0.053 0.000 1.078 31 I HN 0.283 nan 8.210 nan 0.000 0.421 32 C N 0.717 120.064 119.300 0.077 0.000 2.429 32 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 32 C C 2.432 177.449 174.990 0.044 0.000 1.262 32 C CA 0.740 59.799 59.018 0.068 0.000 1.733 32 C CB -0.956 26.834 27.740 0.082 0.000 2.010 32 C HN 0.520 nan 8.230 nan 0.000 0.483 33 D N 0.764 121.187 120.400 0.037 0.000 2.219 33 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 33 D C 2.240 178.552 176.300 0.020 0.000 0.970 33 D CA 1.413 55.428 54.000 0.025 0.000 0.851 33 D CB -0.184 40.629 40.800 0.020 0.000 0.943 33 D HN 0.547 nan 8.370 nan 0.000 0.488 34 A N 0.946 123.779 122.820 0.022 0.000 1.898 34 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 34 A C 2.369 179.962 177.584 0.017 0.000 1.181 34 A CA 0.716 52.764 52.037 0.018 0.000 0.620 34 A CB -0.645 18.365 19.000 0.017 0.000 0.819 34 A HN 0.149 nan 8.150 nan 0.000 0.442 35 L N -1.047 120.189 121.223 0.021 0.000 2.056 35 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 35 L C 2.530 179.408 176.870 0.014 0.000 1.078 35 L CA 1.114 55.965 54.840 0.019 0.000 0.749 35 L CB -0.549 41.525 42.059 0.025 0.000 0.901 35 L HN 0.452 nan 8.230 nan 0.000 0.433 36 L N 0.282 121.515 121.223 0.016 0.000 2.083 36 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 36 L C 1.973 178.848 176.870 0.007 0.000 1.083 36 L CA 1.928 56.774 54.840 0.010 0.000 0.752 36 L CB -0.618 41.448 42.059 0.012 0.000 0.899 36 L HN 0.230 nan 8.230 nan 0.000 0.433 37 D N -0.958 119.447 120.400 0.009 0.000 2.117 37 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 37 D C 2.186 178.490 176.300 0.006 0.000 0.982 37 D CA 1.335 55.339 54.000 0.007 0.000 0.828 37 D CB -0.354 40.451 40.800 0.008 0.000 0.967 37 D HN 0.388 nan 8.370 nan 0.000 0.464 38 G N -0.012 108.792 108.800 0.006 0.000 2.422 38 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 38 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 38 G C 1.676 176.578 174.900 0.003 0.000 1.146 38 G CA 1.052 46.155 45.100 0.005 0.000 0.769 38 G HN 0.425 nan 8.290 nan 0.000 0.547 39 A N 0.797 123.619 122.820 0.003 0.000 1.855 39 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 39 A C 2.413 179.996 177.584 -0.001 0.000 1.191 39 A CA 1.526 53.563 52.037 -0.000 0.000 0.613 39 A CB -0.438 18.560 19.000 -0.002 0.000 0.829 39 A HN 0.301 nan 8.150 nan 0.000 0.442 40 R N -0.572 119.928 120.500 0.000 0.000 2.091 40 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 40 R C 2.260 178.561 176.300 0.002 0.000 1.136 40 R CA 1.851 57.951 56.100 0.000 0.000 0.959 40 R CB -0.271 30.030 30.300 0.002 0.000 0.856 40 R HN 0.436 nan 8.270 nan 0.000 0.437 41 K N 0.010 120.412 120.400 0.002 0.000 2.020 41 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 41 K C 1.977 178.578 176.600 0.002 0.000 1.050 41 K CA 1.431 57.719 56.287 0.002 0.000 0.929 41 K CB -0.301 32.200 32.500 0.003 0.000 0.714 41 K HN -0.039 nan 8.250 nan 0.000 0.443 42 V N 0.611 120.526 119.914 0.002 0.000 2.358 42 V HA -0.253 3.866 4.120 -0.000 0.000 0.246 42 V C 2.190 178.285 176.094 0.001 0.000 1.047 42 V CA 1.957 64.257 62.300 0.001 0.000 1.035 42 V CB -0.733 31.091 31.823 0.001 0.000 0.658 42 V HN 0.438 nan 8.190 nan 0.000 0.452 43 A N 0.165 122.986 122.820 0.001 0.000 1.883 43 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 43 A C 2.416 180.002 177.584 0.004 0.000 1.186 43 A CA 2.359 54.397 52.037 0.002 0.000 0.624 43 A CB -0.873 18.127 19.000 0.001 0.000 0.822 43 A HN 0.594 nan 8.150 nan 0.000 0.444 44 A N -0.746 122.076 122.820 0.003 0.000 1.969 44 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 44 A C 2.358 179.943 177.584 0.003 0.000 1.169 44 A CA 1.823 53.863 52.037 0.004 0.000 0.635 44 A CB -1.232 17.771 19.000 0.003 0.000 0.810 44 A HN 0.735 nan 8.150 nan 0.000 0.445 45 G N -1.317 107.485 108.800 0.002 0.000 2.408 45 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 45 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 45 G C 1.441 176.342 174.900 0.002 0.000 1.150 45 G CA 1.273 46.374 45.100 0.002 0.000 0.776 45 G HN 0.505 nan 8.290 nan 0.000 0.542 46 C N 0.002 119.304 119.300 0.002 0.000 2.539 46 C HA 0.476 4.936 4.460 -0.000 0.000 0.268 46 C C 2.028 177.019 174.990 0.002 0.000 1.395 46 C CA 0.577 59.596 59.018 0.002 0.000 1.757 46 C CB -0.678 27.063 27.740 0.002 0.000 1.851 46 C HN 0.808 nan 8.230 nan 0.000 0.545 47 G N 0.007 108.808 108.800 0.003 0.000 2.147 47 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.128 47 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.128 47 G C -0.352 174.551 174.900 0.006 0.000 1.026 47 G CA -0.549 44.553 45.100 0.003 0.000 0.693 47 G HN 0.410 nan 8.290 nan 0.000 0.499 48 L N 0.984 122.212 121.223 0.007 0.000 2.388 48 L HA 0.460 4.800 4.340 -0.000 0.000 0.267 48 L C 0.135 177.011 176.870 0.010 0.000 0.995 48 L CA -0.998 53.848 54.840 0.011 0.000 0.864 48 L CB 1.446 43.513 42.059 0.014 0.000 1.216 48 L HN -0.074 nan 8.230 nan 0.000 0.430 49 D N 0.312 120.718 120.400 0.010 0.000 2.271 49 D HA -0.004 4.635 4.640 -0.000 0.000 0.206 49 D C 0.088 176.395 176.300 0.011 0.000 0.967 49 D CA 1.085 55.091 54.000 0.009 0.000 0.867 49 D CB 0.610 41.415 40.800 0.008 0.000 0.960 49 D HN 0.441 nan 8.370 nan 0.000 0.509 50 D N 1.633 122.042 120.400 0.016 0.000 2.513 50 D HA 0.168 4.807 4.640 -0.000 0.000 0.295 50 D C -2.190 174.126 176.300 0.027 0.000 1.202 50 D CA -0.868 53.143 54.000 0.019 0.000 0.849 50 D CB 2.014 42.826 40.800 0.020 0.000 1.116 50 D HN 0.116 nan 8.370 nan 0.000 0.502 51 P HA 0.144 nan 4.420 nan 0.000 0.274 51 P C -0.031 177.272 177.300 0.005 0.000 1.231 51 P CA -0.213 62.895 63.100 0.014 0.000 0.790 51 P CB 0.961 32.656 31.700 -0.009 0.000 0.951 52 T N 1.190 115.740 114.554 -0.007 0.000 2.769 52 T HA 0.224 4.574 4.350 -0.000 0.000 0.293 52 T C 0.199 174.863 174.700 -0.060 0.000 0.931 52 T CA -0.107 61.984 62.100 -0.015 0.000 1.139 52 T CB -0.138 68.736 68.868 0.011 0.000 0.881 52 T HN 0.119 nan 8.240 nan 0.000 0.532 53 V N 5.349 125.249 119.914 -0.023 0.000 2.384 53 V HA 0.457 4.577 4.120 -0.000 0.000 0.287 53 V C 0.053 176.140 176.094 -0.011 0.000 1.020 53 V CA -0.721 61.565 62.300 -0.023 0.000 0.850 53 V CB 1.565 33.381 31.823 -0.011 0.000 0.987 53 V HN 0.643 nan 8.190 nan 0.000 0.436 54 V N 5.494 125.399 119.914 -0.015 0.000 2.715 54 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 54 V C -0.238 175.858 176.094 0.003 0.000 1.054 54 V CA -0.957 61.342 62.300 -0.002 0.000 0.928 54 V CB 2.341 34.163 31.823 -0.003 0.000 1.007 54 V HN 0.742 nan 8.190 nan 0.000 0.437 55 R N 2.099 122.605 120.500 0.011 0.000 2.664 55 R HA 0.819 5.159 4.340 -0.000 0.000 0.286 55 R C -0.676 175.639 176.300 0.025 0.000 0.967 55 R CA -0.474 55.637 56.100 0.019 0.000 0.933 55 R CB 1.931 32.243 30.300 0.020 0.000 1.146 55 R HN 0.684 nan 8.270 nan 0.000 0.468 56 V N -0.858 119.076 119.914 0.034 0.000 3.158 56 V HA 0.451 4.570 4.120 -0.000 0.000 0.311 56 V C 0.666 176.801 176.094 0.067 0.000 1.181 56 V CA -0.925 61.401 62.300 0.042 0.000 1.054 56 V CB 1.778 33.622 31.823 0.035 0.000 1.085 56 V HN 0.582 nan 8.190 nan 0.000 0.446 57 L N 1.084 122.356 121.223 0.082 0.000 2.145 57 L HA 0.665 5.005 4.340 -0.000 0.000 0.201 57 L C 1.143 178.137 176.870 0.206 0.000 1.075 57 L CA 2.044 56.964 54.840 0.134 0.000 0.773 57 L CB -0.103 42.036 42.059 0.134 0.000 0.936 57 L HN 1.073 nan 8.230 nan 0.000 0.451 58 G N -3.311 105.565 108.800 0.127 0.000 2.714 58 G HA2 0.485 4.445 3.960 -0.000 0.000 0.292 58 G HA3 0.485 4.445 3.960 -0.000 0.000 0.292 58 G C 0.166 175.069 174.900 0.005 0.000 1.308 58 G CA -0.018 45.118 45.100 0.059 0.000 0.964 58 G HN 0.134 nan 8.290 nan 0.000 0.484 59 A N -0.554 122.234 122.820 -0.053 0.000 2.014 59 A HA 0.137 4.456 4.320 -0.000 0.000 0.218 59 A C 2.139 179.690 177.584 -0.054 0.000 1.163 59 A CA 0.834 52.843 52.037 -0.047 0.000 0.652 59 A CB -0.411 18.546 19.000 -0.071 0.000 0.808 59 A HN 0.541 nan 8.150 nan 0.000 0.449 60 I N -0.537 119.991 120.570 -0.070 0.000 2.614 60 I HA -0.189 3.981 4.170 -0.000 0.000 0.258 60 I C 1.889 177.989 176.117 -0.028 0.000 1.189 60 I CA 1.169 62.437 61.300 -0.054 0.000 1.462 60 I CB -0.202 37.762 38.000 -0.059 0.000 1.092 60 I HN 0.262 nan 8.210 nan 0.000 0.442 61 E N 0.554 120.745 120.200 -0.015 0.000 2.481 61 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 61 E C 1.990 178.590 176.600 0.000 0.000 1.047 61 E CA 0.345 56.745 56.400 -0.001 0.000 0.867 61 E CB 0.049 29.757 29.700 0.014 0.000 0.858 61 E HN 0.455 nan 8.360 nan 0.000 0.513 62 I N 0.971 121.538 120.570 -0.005 0.000 2.163 62 I HA -0.152 4.018 4.170 -0.000 0.000 0.240 62 I C -0.808 175.305 176.117 -0.006 0.000 1.081 62 I CA 0.844 62.142 61.300 -0.004 0.000 1.353 62 I CB -1.183 36.814 38.000 -0.006 0.000 1.054 62 I HN 0.081 nan 8.210 nan 0.000 0.407 63 P HA -0.194 nan 4.420 nan 0.000 0.216 63 P C 2.015 179.313 177.300 -0.003 0.000 1.153 63 P CA 1.285 64.380 63.100 -0.008 0.000 0.858 63 P CB -0.012 31.681 31.700 -0.012 0.000 0.789 64 V N -0.528 119.385 119.914 -0.001 0.000 2.407 64 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 64 V C 2.137 178.235 176.094 0.007 0.000 1.055 64 V CA 1.748 64.050 62.300 0.003 0.000 1.049 64 V CB -0.726 31.099 31.823 0.003 0.000 0.662 64 V HN -0.089 nan 8.190 nan 0.000 0.455 65 V N 0.148 120.066 119.914 0.006 0.000 2.591 65 V HA -0.054 4.066 4.120 -0.000 0.000 0.249 65 V C 2.681 178.780 176.094 0.008 0.000 1.053 65 V CA 1.500 63.805 62.300 0.009 0.000 1.068 65 V CB -0.879 30.948 31.823 0.007 0.000 0.689 65 V HN 0.587 nan 8.190 nan 0.000 0.462 66 A N -0.492 122.329 122.820 0.002 0.000 1.930 66 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 66 A C 2.253 179.845 177.584 0.013 0.000 1.175 66 A CA 1.920 53.958 52.037 0.001 0.000 0.627 66 A CB -0.479 18.518 19.000 -0.004 0.000 0.815 66 A HN 0.567 nan 8.150 nan 0.000 0.443 67 Q N -0.733 119.075 119.800 0.013 0.000 2.084 67 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 67 Q C 2.006 178.022 176.000 0.026 0.000 0.978 67 Q CA 1.973 57.786 55.803 0.017 0.000 0.844 67 Q CB -0.101 28.644 28.738 0.011 0.000 0.898 67 Q HN 0.686 nan 8.270 nan 0.000 0.426 68 E N 0.274 120.491 120.200 0.028 0.000 2.046 68 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 68 E C 1.938 178.577 176.600 0.065 0.000 0.982 68 E CA 0.954 57.377 56.400 0.037 0.000 0.800 68 E CB -0.214 29.505 29.700 0.031 0.000 0.756 68 E HN 0.411 nan 8.360 nan 0.000 0.449 69 L N -0.016 121.252 121.223 0.074 0.000 2.191 69 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 69 L C 2.318 179.319 176.870 0.218 0.000 1.103 69 L CA 0.985 55.910 54.840 0.142 0.000 0.769 69 L CB -0.407 41.664 42.059 0.021 0.000 0.908 69 L HN 0.192 nan 8.230 nan 0.000 0.438 70 A N -0.013 122.873 122.820 0.110 0.000 2.066 70 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 70 A C 2.281 179.910 177.584 0.074 0.000 1.157 70 A CA 0.864 52.957 52.037 0.094 0.000 0.670 70 A CB -0.361 18.669 19.000 0.050 0.000 0.804 70 A HN 0.342 nan 8.150 nan 0.000 0.453 71 R N -0.818 119.717 120.500 0.059 0.000 2.280 71 R HA 0.035 4.374 4.340 -0.000 0.000 0.207 71 R C 1.031 177.323 176.300 -0.014 0.000 1.043 71 R CA 1.159 57.273 56.100 0.022 0.000 1.006 71 R CB -0.207 30.103 30.300 0.017 0.000 0.885 71 R HN 0.655 nan 8.270 nan 0.000 0.467 72 N N -0.524 118.154 118.700 -0.036 0.000 2.232 72 N HA 0.051 4.791 4.740 -0.000 0.000 0.240 72 N C -1.169 174.037 175.510 -0.506 0.000 1.307 72 N CA -0.118 52.797 53.050 -0.225 0.000 0.859 72 N CB 0.568 38.900 38.487 -0.258 0.000 1.260 72 N HN 0.104 nan 8.380 nan 0.000 0.501 73 H N -1.313 117.758 119.070 0.003 0.000 2.961 73 H HA 0.245 4.801 4.556 -0.000 0.000 0.371 73 H C -0.416 174.913 175.328 0.002 0.000 1.190 73 H CA -0.703 55.346 56.048 0.002 0.000 1.138 73 H CB 1.587 31.350 29.762 0.003 0.000 1.816 73 H HN -0.054 nan 8.280 nan 0.000 0.551 74 D N 0.567 121.046 120.400 0.131 0.000 2.289 74 D HA 0.211 4.851 4.640 -0.000 0.000 0.207 74 D C 0.111 176.447 176.300 0.060 0.000 0.966 74 D CA 0.772 54.814 54.000 0.069 0.000 0.868 74 D CB 0.621 41.449 40.800 0.046 0.000 0.943 74 D HN 0.494 nan 8.370 nan 0.000 0.514 75 A N 0.238 123.100 122.820 0.070 0.000 2.547 75 A HA 0.543 4.862 4.320 -0.000 0.000 0.297 75 A C -1.177 176.410 177.584 0.004 0.000 1.056 75 A CA -0.572 51.484 52.037 0.032 0.000 0.688 75 A CB 1.754 20.765 19.000 0.019 0.000 1.282 75 A HN -0.110 nan 8.150 nan 0.000 0.400 76 V N 1.646 121.554 119.914 -0.010 0.000 2.604 76 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 76 V C -0.461 175.614 176.094 -0.031 0.000 1.043 76 V CA -0.655 61.620 62.300 -0.040 0.000 0.888 76 V CB 1.728 33.533 31.823 -0.030 0.000 0.995 76 V HN 0.724 nan 8.190 nan 0.000 0.429 77 V N 3.405 123.294 119.914 -0.041 0.000 2.384 77 V HA 0.776 4.896 4.120 -0.000 0.000 0.287 77 V C 0.332 176.412 176.094 -0.023 0.000 1.020 77 V CA -0.511 61.773 62.300 -0.026 0.000 0.850 77 V CB 1.652 33.461 31.823 -0.023 0.000 0.987 77 V HN 1.009 nan 8.190 nan 0.000 0.436 78 A N 6.756 129.567 122.820 -0.014 0.000 2.271 78 A HA 0.895 5.215 4.320 -0.000 0.000 0.317 78 A C -0.778 176.805 177.584 -0.001 0.000 1.245 78 A CA -0.382 51.650 52.037 -0.009 0.000 0.857 78 A CB 0.447 19.441 19.000 -0.010 0.000 1.175 78 A HN 0.798 nan 8.150 nan 0.000 0.512 79 L N 2.090 123.317 121.223 0.006 0.000 2.341 79 L HA 0.942 5.281 4.340 -0.000 0.000 0.267 79 L C 0.533 177.422 176.870 0.033 0.000 1.009 79 L CA -0.497 54.353 54.840 0.018 0.000 0.819 79 L CB 2.532 44.602 42.059 0.018 0.000 1.323 79 L HN 0.987 nan 8.230 nan 0.000 0.425 80 G N 0.512 109.340 108.800 0.047 0.000 2.313 80 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 80 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 80 G C -2.215 172.741 174.900 0.093 0.000 1.356 80 G CA -0.557 44.588 45.100 0.076 0.000 0.833 80 G HN 0.366 nan 8.290 nan 0.000 0.552 81 V N -0.539 119.466 119.914 0.151 0.000 2.760 81 V HA 0.724 4.844 4.120 -0.000 0.000 0.309 81 V C -0.524 175.709 176.094 0.232 0.000 1.077 81 V CA -0.758 61.647 62.300 0.174 0.000 0.910 81 V CB 1.828 33.767 31.823 0.194 0.000 1.008 81 V HN 0.896 nan 8.190 nan 0.000 0.424 82 V N 5.739 125.755 119.914 0.170 0.000 2.419 82 V HA 0.519 4.638 4.120 -0.000 0.000 0.287 82 V C -0.397 175.864 176.094 0.278 0.000 1.017 82 V CA -0.248 62.167 62.300 0.192 0.000 0.844 82 V CB 1.546 33.398 31.823 0.049 0.000 1.011 82 V HN 0.714 nan 8.190 nan 0.000 0.429 83 I N 3.839 124.565 120.570 0.259 0.000 2.392 83 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 83 I C 0.509 176.706 176.117 0.134 0.000 0.985 83 I CA -0.686 60.686 61.300 0.121 0.000 1.221 83 I CB 1.508 39.481 38.000 -0.046 0.000 1.366 83 I HN 0.497 nan 8.210 nan 0.000 0.467 84 R N 3.573 123.961 120.500 -0.188 0.000 2.401 84 R HA 0.325 4.665 4.340 -0.000 0.000 0.299 84 R C 0.438 176.691 176.300 -0.078 0.000 1.064 84 R CA 0.128 56.025 56.100 -0.339 0.000 1.000 84 R CB 0.808 30.575 30.300 -0.888 0.000 0.973 84 R HN 0.927 nan 8.270 nan 0.000 0.438 85 G N 1.972 110.802 108.800 0.050 0.000 3.286 85 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.173 85 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.173 85 G C 0.091 175.018 174.900 0.045 0.000 1.704 85 G CA -0.052 45.098 45.100 0.082 0.000 1.041 85 G HN 0.730 nan 8.290 nan 0.000 0.561 86 Q N -0.993 118.850 119.800 0.072 0.000 2.185 86 Q HA 0.208 4.548 4.340 -0.000 0.000 0.234 86 Q C 0.411 176.453 176.000 0.071 0.000 0.819 86 Q CA 0.200 56.034 55.803 0.052 0.000 0.961 86 Q CB 0.484 29.247 28.738 0.041 0.000 1.140 86 Q HN 0.458 nan 8.270 nan 0.000 0.492 87 T N -2.215 112.405 114.554 0.110 0.000 2.940 87 T HA 0.448 4.798 4.350 -0.000 0.000 0.288 87 T C -2.256 172.556 174.700 0.187 0.000 1.033 87 T CA -2.016 60.164 62.100 0.133 0.000 1.033 87 T CB 1.495 70.440 68.868 0.129 0.000 1.079 87 T HN -0.235 nan 8.240 nan 0.000 0.496 88 P HA -0.017 nan 4.420 nan 0.000 0.236 88 P C 0.987 178.463 177.300 0.294 0.000 1.172 88 P CA 0.611 63.838 63.100 0.212 0.000 0.759 88 P CB -0.308 31.543 31.700 0.251 0.000 0.843 89 H N -0.755 118.455 119.070 0.233 0.000 2.431 89 H HA -0.212 4.343 4.556 -0.001 0.000 0.297 89 H C 1.657 177.086 175.328 0.169 0.000 1.115 89 H CA 1.454 57.643 56.048 0.235 0.000 1.277 89 H CB -0.906 28.940 29.762 0.140 0.000 1.372 89 H HN 0.097 nan 8.280 nan 0.000 0.516 90 F N 2.060 121.972 119.950 -0.064 0.000 2.043 90 F HA -0.250 4.277 4.527 0.000 0.000 0.297 90 F C 1.471 177.136 175.800 -0.226 0.000 1.118 90 F CA 2.110 60.017 58.000 -0.155 0.000 1.202 90 F CB -0.678 38.277 39.000 -0.075 0.000 0.965 90 F HN 0.458 nan 8.300 nan 0.000 0.482 91 D N -2.114 117.997 120.400 -0.481 0.000 2.413 91 D HA -0.012 4.628 4.640 -0.000 0.000 0.237 91 D C 0.586 176.449 176.300 -0.728 0.000 1.171 91 D CA 0.277 53.857 54.000 -0.700 0.000 0.839 91 D CB -0.886 39.636 40.800 -0.463 0.000 0.950 91 D HN 0.382 nan 8.370 nan 0.000 0.499 92 Y N -0.802 119.335 120.300 -0.270 0.000 2.589 92 Y HA 0.166 4.715 4.550 -0.001 0.000 0.271 92 Y C 2.242 177.991 175.900 -0.250 0.000 1.107 92 Y CA -0.198 57.781 58.100 -0.200 0.000 1.273 92 Y CB 0.133 38.526 38.460 -0.112 0.000 1.266 92 Y HN -0.037 nan 8.280 nan 0.000 0.504 93 V N -1.447 118.318 119.914 -0.248 0.000 2.407 93 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 93 V C 2.075 178.011 176.094 -0.263 0.000 1.055 93 V CA 1.777 63.907 62.300 -0.282 0.000 1.049 93 V CB -0.920 30.662 31.823 -0.403 0.000 0.662 93 V HN 0.484 nan 8.190 nan 0.000 0.455 94 C N -0.165 118.913 119.300 -0.369 0.000 2.450 94 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 94 C C 2.508 177.367 174.990 -0.218 0.000 1.335 94 C CA 0.537 59.354 59.018 -0.334 0.000 1.749 94 C CB -0.916 26.512 27.740 -0.519 0.000 1.963 94 C HN 0.584 nan 8.230 nan 0.000 0.501 95 D N 1.179 121.464 120.400 -0.191 0.000 2.084 95 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 95 D C 2.336 178.594 176.300 -0.070 0.000 0.990 95 D CA 1.772 55.709 54.000 -0.105 0.000 0.826 95 D CB -0.577 40.198 40.800 -0.042 0.000 0.971 95 D HN 0.435 nan 8.370 nan 0.000 0.453 96 A N 0.598 123.381 122.820 -0.062 0.000 1.917 96 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 96 A C 2.552 180.103 177.584 -0.055 0.000 1.182 96 A CA 1.548 53.556 52.037 -0.049 0.000 0.633 96 A CB -0.815 18.155 19.000 -0.050 0.000 0.819 96 A HN 0.166 nan 8.150 nan 0.000 0.448 97 V N -0.410 119.459 119.914 -0.075 0.000 2.307 97 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 97 V C 2.762 178.825 176.094 -0.053 0.000 1.045 97 V CA 2.472 64.733 62.300 -0.065 0.000 1.024 97 V CB -1.288 30.488 31.823 -0.079 0.000 0.651 97 V HN 0.635 nan 8.190 nan 0.000 0.449 98 T N -0.337 114.180 114.554 -0.061 0.000 2.622 98 T HA -0.309 4.040 4.350 -0.000 0.000 0.266 98 T C 1.926 176.605 174.700 -0.035 0.000 1.047 98 T CA 2.008 64.079 62.100 -0.048 0.000 1.159 98 T CB -0.365 68.470 68.868 -0.056 0.000 0.863 98 T HN 0.523 nan 8.240 nan 0.000 0.422 99 Q N 0.291 120.071 119.800 -0.033 0.000 2.096 99 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 99 Q C 2.726 178.714 176.000 -0.019 0.000 0.982 99 Q CA 1.496 57.285 55.803 -0.023 0.000 0.850 99 Q CB -0.572 28.154 28.738 -0.020 0.000 0.901 99 Q HN 0.628 nan 8.270 nan 0.000 0.422 100 G N 0.915 109.701 108.800 -0.022 0.000 2.453 100 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 100 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 100 G C 1.396 176.287 174.900 -0.015 0.000 1.201 100 G CA 0.628 45.717 45.100 -0.018 0.000 0.784 100 G HN 0.174 nan 8.290 nan 0.000 0.545 101 L N 0.547 121.759 121.223 -0.018 0.000 2.042 101 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 101 L C 3.216 180.079 176.870 -0.011 0.000 1.076 101 L CA 1.692 56.523 54.840 -0.014 0.000 0.749 101 L CB -1.043 41.006 42.059 -0.017 0.000 0.893 101 L HN 0.212 nan 8.230 nan 0.000 0.432 102 T N -0.842 113.704 114.554 -0.013 0.000 2.720 102 T HA -0.246 4.103 4.350 -0.000 0.000 0.268 102 T C 1.993 176.689 174.700 -0.007 0.000 1.037 102 T CA 1.485 63.579 62.100 -0.010 0.000 1.144 102 T CB -0.257 68.604 68.868 -0.012 0.000 0.864 102 T HN 0.295 nan 8.240 nan 0.000 0.444 103 R N 0.725 121.221 120.500 -0.007 0.000 2.073 103 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 103 R C 2.361 178.660 176.300 -0.002 0.000 1.134 103 R CA 1.350 57.447 56.100 -0.005 0.000 0.952 103 R CB -0.617 29.680 30.300 -0.005 0.000 0.850 103 R HN 0.244 nan 8.270 nan 0.000 0.433 104 V N 1.426 121.339 119.914 -0.002 0.000 2.392 104 V HA -0.288 3.831 4.120 -0.000 0.000 0.249 104 V C 2.541 178.638 176.094 0.004 0.000 1.059 104 V CA 2.133 64.434 62.300 0.002 0.000 1.051 104 V CB -0.592 31.231 31.823 0.001 0.000 0.658 104 V HN 0.624 nan 8.190 nan 0.000 0.455 105 S N 0.449 116.150 115.700 0.002 0.000 2.356 105 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 105 S C 1.936 176.539 174.600 0.005 0.000 1.032 105 S CA 1.641 59.843 58.200 0.004 0.000 1.005 105 S CB -0.647 62.554 63.200 0.001 0.000 0.867 105 S HN 0.523 nan 8.310 nan 0.000 0.449 106 L N 1.205 122.429 121.223 0.003 0.000 2.179 106 L HA 0.038 4.377 4.340 -0.000 0.000 0.208 106 L C 2.306 179.178 176.870 0.004 0.000 1.096 106 L CA 1.073 55.914 54.840 0.003 0.000 0.779 106 L CB -0.699 41.361 42.059 0.001 0.000 0.922 106 L HN 0.183 nan 8.230 nan 0.000 0.443 107 D N 0.033 120.435 120.400 0.004 0.000 2.123 107 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 107 D C 2.243 178.547 176.300 0.007 0.000 0.992 107 D CA 1.801 55.803 54.000 0.005 0.000 0.833 107 D CB 0.026 40.828 40.800 0.004 0.000 0.954 107 D HN 0.328 nan 8.370 nan 0.000 0.455 108 S N -1.652 114.053 115.700 0.009 0.000 2.539 108 S HA 0.152 4.622 4.470 -0.000 0.000 0.221 108 S C 0.553 175.161 174.600 0.013 0.000 0.987 108 S CA 0.014 58.221 58.200 0.012 0.000 0.929 108 S CB 0.344 63.554 63.200 0.017 0.000 0.832 108 S HN -0.046 nan 8.310 nan 0.000 0.492 109 S N 1.114 116.820 115.700 0.011 0.000 3.559 109 S HA -0.118 4.352 4.470 -0.000 0.000 0.369 109 S C -0.185 174.423 174.600 0.014 0.000 0.987 109 S CA 0.991 59.197 58.200 0.011 0.000 1.187 109 S CB -2.117 61.090 63.200 0.011 0.000 0.914 109 S HN 0.791 nan 8.310 nan 0.000 0.480 110 T N 2.058 116.621 114.554 0.015 0.000 2.921 110 T HA 0.489 4.839 4.350 -0.000 0.000 0.297 110 T C -2.944 171.764 174.700 0.015 0.000 1.013 110 T CA -1.424 60.687 62.100 0.019 0.000 0.990 110 T CB 2.016 70.901 68.868 0.027 0.000 1.023 110 T HN -0.188 nan 8.240 nan 0.000 0.447 111 P HA 0.215 nan 4.420 nan 0.000 0.265 111 P C -0.697 176.607 177.300 0.006 0.000 1.222 111 P CA -0.315 62.790 63.100 0.008 0.000 0.767 111 P CB 0.130 31.835 31.700 0.008 0.000 0.801 112 I N 2.942 123.513 120.570 0.002 0.000 2.330 112 I HA 0.368 4.537 4.170 -0.000 0.000 0.286 112 I C 0.649 176.763 176.117 -0.005 0.000 1.025 112 I CA -1.210 60.089 61.300 -0.003 0.000 1.197 112 I CB 0.707 38.705 38.000 -0.004 0.000 1.358 112 I HN 0.265 nan 8.210 nan 0.000 0.467 113 A N 5.455 128.271 122.820 -0.007 0.000 2.401 113 A HA 0.268 4.587 4.320 -0.000 0.000 0.259 113 A C 0.278 177.858 177.584 -0.008 0.000 1.103 113 A CA -0.368 51.665 52.037 -0.006 0.000 0.789 113 A CB -0.018 18.979 19.000 -0.006 0.000 1.035 113 A HN 0.797 nan 8.150 nan 0.000 0.491 114 N N 1.690 120.385 118.700 -0.007 0.000 2.462 114 N HA 0.442 5.182 4.740 -0.000 0.000 0.242 114 N C 0.436 175.943 175.510 -0.005 0.000 1.010 114 N CA 0.117 53.162 53.050 -0.009 0.000 0.939 114 N CB 0.533 39.013 38.487 -0.012 0.000 1.127 114 N HN 0.670 nan 8.380 nan 0.000 0.509 115 G N 2.580 111.379 108.800 -0.002 0.000 4.547 115 G HA2 0.231 4.191 3.960 -0.000 0.000 0.301 115 G HA3 0.231 4.191 3.960 -0.000 0.000 0.301 115 G C -0.555 174.351 174.900 0.010 0.000 1.240 115 G CA -0.168 44.934 45.100 0.004 0.000 0.970 115 G HN 0.393 nan 8.290 nan 0.000 0.574 116 V N 1.440 121.357 119.914 0.006 0.000 2.370 116 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 116 V C -0.110 175.995 176.094 0.019 0.000 1.029 116 V CA -0.876 61.432 62.300 0.013 0.000 0.870 116 V CB 1.417 33.238 31.823 -0.004 0.000 0.984 116 V HN 0.174 nan 8.190 nan 0.000 0.451 117 L N 5.099 126.343 121.223 0.036 0.000 2.319 117 L HA 0.399 4.738 4.340 -0.000 0.000 0.280 117 L C 0.917 177.830 176.870 0.070 0.000 1.099 117 L CA 0.616 55.482 54.840 0.044 0.000 0.828 117 L CB 1.329 43.413 42.059 0.040 0.000 1.150 117 L HN 0.863 nan 8.230 nan 0.000 0.442 118 T N -1.098 113.507 114.554 0.085 0.000 3.331 118 T HA 0.493 4.843 4.350 -0.000 0.000 0.381 118 T C 0.068 174.890 174.700 0.204 0.000 1.656 118 T CA -0.611 61.595 62.100 0.178 0.000 1.453 118 T CB 0.024 68.964 68.868 0.120 0.000 1.066 118 T HN 0.612 nan 8.240 nan 0.000 0.655 119 T N 0.066 114.699 114.554 0.132 0.000 2.950 119 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 119 T C 0.852 175.479 174.700 -0.121 0.000 1.035 119 T CA -0.832 61.276 62.100 0.012 0.000 1.028 119 T CB 1.523 70.385 68.868 -0.010 0.000 1.109 119 T HN 0.095 nan 8.240 nan 0.000 0.514 120 N N 0.808 119.413 118.700 -0.157 0.000 2.173 120 N HA 0.090 4.830 4.740 -0.000 0.000 0.184 120 N C 0.936 176.345 175.510 -0.168 0.000 1.025 120 N CA 1.347 54.258 53.050 -0.232 0.000 0.852 120 N CB -0.204 38.182 38.487 -0.169 0.000 0.998 120 N HN 0.946 nan 8.380 nan 0.000 0.427 121 T N -2.726 111.764 114.554 -0.106 0.000 2.942 121 T HA 0.386 4.736 4.350 -0.000 0.000 0.289 121 T C 0.749 175.405 174.700 -0.073 0.000 1.044 121 T CA -0.763 61.289 62.100 -0.080 0.000 1.023 121 T CB 2.137 70.969 68.868 -0.059 0.000 1.123 121 T HN -0.054 nan 8.240 nan 0.000 0.512 122 E N 0.341 120.499 120.200 -0.069 0.000 2.110 122 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 122 E C 1.753 178.322 176.600 -0.052 0.000 0.988 122 E CA 1.368 57.722 56.400 -0.076 0.000 0.804 122 E CB -0.026 29.636 29.700 -0.063 0.000 0.745 122 E HN 0.740 nan 8.360 nan 0.000 0.458 123 E N 0.854 121.031 120.200 -0.038 0.000 2.085 123 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 123 E C 1.990 178.575 176.600 -0.025 0.000 0.994 123 E CA 1.104 57.487 56.400 -0.027 0.000 0.801 123 E CB -0.068 29.618 29.700 -0.023 0.000 0.743 123 E HN 0.268 nan 8.360 nan 0.000 0.453 124 Q N -0.192 119.590 119.800 -0.030 0.000 2.224 124 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 124 Q C 2.144 178.133 176.000 -0.018 0.000 0.970 124 Q CA 1.139 56.928 55.803 -0.024 0.000 0.865 124 Q CB -0.083 28.638 28.738 -0.028 0.000 0.922 124 Q HN 0.309 nan 8.270 nan 0.000 0.445 125 A N 0.704 123.508 122.820 -0.026 0.000 1.929 125 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 125 A C 2.005 179.582 177.584 -0.010 0.000 1.176 125 A CA 0.800 52.826 52.037 -0.018 0.000 0.628 125 A CB -0.434 18.543 19.000 -0.039 0.000 0.816 125 A HN 0.262 nan 8.150 nan 0.000 0.444 126 L N -0.587 120.627 121.223 -0.015 0.000 2.141 126 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 126 L C 2.053 178.921 176.870 -0.004 0.000 1.094 126 L CA 1.347 56.183 54.840 -0.007 0.000 0.763 126 L CB -0.386 41.668 42.059 -0.009 0.000 0.908 126 L HN 0.278 nan 8.230 nan 0.000 0.437 127 D N 0.274 120.671 120.400 -0.006 0.000 2.317 127 D HA -0.085 4.554 4.640 -0.000 0.000 0.211 127 D C 1.603 177.902 176.300 -0.001 0.000 0.966 127 D CA 0.807 54.804 54.000 -0.004 0.000 0.876 127 D CB 0.282 41.078 40.800 -0.007 0.000 0.927 127 D HN 0.167 nan 8.370 nan 0.000 0.519 128 R N -0.949 119.551 120.500 0.001 0.000 2.629 128 R HA 0.424 4.764 4.340 -0.000 0.000 0.386 128 R C 0.951 177.255 176.300 0.007 0.000 1.071 128 R CA 0.137 56.239 56.100 0.004 0.000 1.104 128 R CB 1.098 31.401 30.300 0.005 0.000 1.370 128 R HN -0.038 nan 8.270 nan 0.000 0.574 129 A N 0.203 123.027 122.820 0.007 0.000 2.063 129 A HA 0.342 4.662 4.320 -0.000 0.000 0.211 129 A C 1.245 178.835 177.584 0.010 0.000 1.177 129 A CA 0.728 52.771 52.037 0.011 0.000 0.759 129 A CB 0.323 19.331 19.000 0.013 0.000 0.857 129 A HN 0.319 nan 8.150 nan 0.000 0.468 130 G N -0.436 108.368 108.800 0.007 0.000 2.392 130 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.215 130 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.215 130 G C -0.125 174.778 174.900 0.005 0.000 1.097 130 G CA 0.124 45.227 45.100 0.006 0.000 0.840 130 G HN 0.374 nan 8.290 nan 0.000 0.492 131 L N -0.460 120.766 121.223 0.005 0.000 2.488 131 L HA 0.453 4.793 4.340 -0.000 0.000 0.249 131 L C 0.139 177.011 176.870 0.003 0.000 1.151 131 L CA -1.971 52.872 54.840 0.004 0.000 0.806 131 L CB 0.263 42.325 42.059 0.004 0.000 1.261 131 L HN -0.002 nan 8.230 nan 0.000 0.484 132 P HA -0.182 nan 4.420 nan 0.000 0.218 132 P C 0.501 177.802 177.300 0.001 0.000 1.165 132 P CA 1.668 64.769 63.100 0.002 0.000 0.922 132 P CB -0.384 31.317 31.700 0.001 0.000 0.794 133 T N -3.082 111.472 114.554 0.000 0.000 3.326 133 T HA 0.516 4.865 4.350 -0.000 0.000 0.274 133 T C -0.079 174.620 174.700 -0.001 0.000 1.608 133 T CA -0.602 61.498 62.100 -0.000 0.000 1.433 133 T CB -0.412 68.456 68.868 -0.001 0.000 1.034 133 T HN -0.148 nan 8.240 nan 0.000 0.694 134 S N 0.539 116.239 115.700 -0.000 0.000 2.536 134 S HA 0.710 5.180 4.470 -0.000 0.000 0.298 134 S C 1.410 176.010 174.600 -0.000 0.000 1.083 134 S CA -0.582 57.618 58.200 -0.000 0.000 0.995 134 S CB 1.702 64.902 63.200 0.001 0.000 1.058 134 S HN 0.607 nan 8.310 nan 0.000 0.488 135 A N 1.994 124.813 122.820 -0.001 0.000 1.898 135 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 135 A C 0.738 178.322 177.584 0.000 0.000 1.181 135 A CA 1.230 53.266 52.037 -0.001 0.000 0.620 135 A CB -0.354 18.645 19.000 -0.002 0.000 0.819 135 A HN 0.878 nan 8.150 nan 0.000 0.442 136 E N -2.466 117.735 120.200 0.001 0.000 2.460 136 E HA 0.555 4.905 4.350 -0.000 0.000 0.277 136 E C -1.890 174.712 176.600 0.003 0.000 1.010 136 E CA -0.929 55.472 56.400 0.002 0.000 0.838 136 E CB 0.926 30.627 29.700 0.002 0.000 1.448 136 E HN -0.064 nan 8.360 nan 0.000 0.462 137 D N -0.248 120.154 120.400 0.004 0.000 2.473 137 D HA 0.248 4.888 4.640 -0.000 0.000 0.253 137 D C -0.264 176.039 176.300 0.005 0.000 1.233 137 D CA -0.590 53.413 54.000 0.005 0.000 0.908 137 D CB 1.785 42.588 40.800 0.005 0.000 1.170 137 D HN 0.363 nan 8.370 nan 0.000 0.558 138 K N 1.573 121.978 120.400 0.007 0.000 2.217 138 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 138 K C 1.905 178.509 176.600 0.007 0.000 1.051 138 K CA 1.099 57.391 56.287 0.007 0.000 0.952 138 K CB -0.119 32.387 32.500 0.010 0.000 0.736 138 K HN 0.506 nan 8.250 nan 0.000 0.453 139 G N -0.049 108.756 108.800 0.008 0.000 2.408 139 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 139 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 139 G C 1.551 176.453 174.900 0.004 0.000 1.150 139 G CA 0.905 46.009 45.100 0.007 0.000 0.776 139 G HN 0.368 nan 8.290 nan 0.000 0.542 140 A N 0.239 123.062 122.820 0.004 0.000 1.898 140 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 140 A C 2.296 179.881 177.584 0.002 0.000 1.183 140 A CA 1.682 53.720 52.037 0.002 0.000 0.622 140 A CB -0.376 18.626 19.000 0.003 0.000 0.824 140 A HN 0.402 nan 8.150 nan 0.000 0.444 141 Q N -0.407 119.394 119.800 0.002 0.000 2.030 141 Q HA -0.185 4.154 4.340 -0.000 0.000 0.204 141 Q C 2.431 178.431 176.000 0.001 0.000 0.986 141 Q CA 1.714 57.518 55.803 0.002 0.000 0.843 141 Q CB -0.426 28.314 28.738 0.002 0.000 0.904 141 Q HN 0.674 nan 8.270 nan 0.000 0.420 142 A N 0.345 123.165 122.820 0.001 0.000 1.902 142 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 142 A C 2.229 179.812 177.584 -0.002 0.000 1.181 142 A CA 1.953 53.989 52.037 -0.001 0.000 0.623 142 A CB -0.857 18.142 19.000 -0.001 0.000 0.818 142 A HN 0.377 nan 8.150 nan 0.000 0.443 143 T N -0.442 114.110 114.554 -0.002 0.000 2.777 143 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 143 T C 1.854 176.553 174.700 -0.001 0.000 1.040 143 T CA 1.389 63.487 62.100 -0.003 0.000 1.141 143 T CB -0.473 68.393 68.868 -0.003 0.000 0.868 143 T HN 0.139 nan 8.240 nan 0.000 0.444 144 V N 1.874 121.787 119.914 -0.000 0.000 2.332 144 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 144 V C 2.914 179.008 176.094 0.001 0.000 1.055 144 V CA 1.768 64.068 62.300 0.000 0.000 1.038 144 V CB -1.225 30.598 31.823 0.001 0.000 0.651 144 V HN 0.554 nan 8.190 nan 0.000 0.450 145 A N -0.209 122.611 122.820 0.000 0.000 1.902 145 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 145 A C 2.425 180.009 177.584 0.001 0.000 1.181 145 A CA 2.147 54.184 52.037 0.000 0.000 0.623 145 A CB -0.761 18.239 19.000 -0.000 0.000 0.818 145 A HN 0.574 nan 8.150 nan 0.000 0.443 146 A N -0.204 122.616 122.820 0.000 0.000 1.855 146 A HA -0.026 4.293 4.320 -0.000 0.000 0.215 146 A C 2.181 179.767 177.584 0.004 0.000 1.191 146 A CA 1.493 53.530 52.037 0.001 0.000 0.613 146 A CB -0.691 18.308 19.000 -0.002 0.000 0.829 146 A HN 0.459 nan 8.150 nan 0.000 0.442 147 L N -0.752 120.473 121.223 0.003 0.000 2.083 147 L HA -0.204 4.135 4.340 -0.000 0.000 0.209 147 L C 3.084 179.956 176.870 0.004 0.000 1.083 147 L CA 1.090 55.932 54.840 0.004 0.000 0.752 147 L CB -0.555 41.506 42.059 0.003 0.000 0.899 147 L HN 0.458 nan 8.230 nan 0.000 0.433 148 A N -0.262 122.560 122.820 0.002 0.000 1.898 148 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 148 A C 2.352 179.938 177.584 0.003 0.000 1.181 148 A CA 2.156 54.194 52.037 0.002 0.000 0.620 148 A CB -0.876 18.125 19.000 0.002 0.000 0.819 148 A HN 0.402 nan 8.150 nan 0.000 0.442 149 T N 0.432 114.988 114.554 0.004 0.000 2.867 149 T HA 0.032 4.381 4.350 -0.000 0.000 0.268 149 T C 2.129 176.833 174.700 0.008 0.000 1.057 149 T CA 1.336 63.439 62.100 0.006 0.000 1.136 149 T CB -0.378 68.494 68.868 0.006 0.000 0.874 149 T HN 0.568 nan 8.240 nan 0.000 0.466 150 A N 1.417 124.242 122.820 0.008 0.000 1.898 150 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 150 A C 2.292 179.879 177.584 0.006 0.000 1.181 150 A CA 1.020 53.063 52.037 0.010 0.000 0.620 150 A CB -0.785 18.223 19.000 0.013 0.000 0.819 150 A HN 0.465 nan 8.150 nan 0.000 0.442 151 L N -0.621 120.603 121.223 0.002 0.000 2.141 151 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 151 L C 2.694 179.562 176.870 -0.003 0.000 1.094 151 L CA 1.576 56.413 54.840 -0.005 0.000 0.763 151 L CB -0.727 41.328 42.059 -0.007 0.000 0.908 151 L HN 0.367 nan 8.230 nan 0.000 0.437 152 T N 0.234 114.790 114.554 0.003 0.000 2.737 152 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 152 T C 1.969 176.678 174.700 0.016 0.000 1.038 152 T CA 1.097 63.203 62.100 0.009 0.000 1.144 152 T CB -0.218 68.656 68.868 0.009 0.000 0.866 152 T HN 0.178 nan 8.240 nan 0.000 0.434 153 L N 0.664 121.896 121.223 0.015 0.000 2.083 153 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 153 L C 2.790 179.678 176.870 0.029 0.000 1.083 153 L CA 1.092 55.945 54.840 0.022 0.000 0.752 153 L CB -0.450 41.620 42.059 0.018 0.000 0.899 153 L HN 0.119 nan 8.230 nan 0.000 0.433 154 R N 0.419 120.928 120.500 0.016 0.000 2.091 154 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 154 R C 2.188 178.496 176.300 0.013 0.000 1.136 154 R CA 1.498 57.602 56.100 0.006 0.000 0.959 154 R CB -0.253 30.033 30.300 -0.024 0.000 0.856 154 R HN 0.251 nan 8.270 nan 0.000 0.437 155 E N 0.319 120.527 120.200 0.013 0.000 2.047 155 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 155 E C 2.072 178.767 176.600 0.158 0.000 0.987 155 E CA 1.366 57.800 56.400 0.056 0.000 0.799 155 E CB -0.215 29.506 29.700 0.036 0.000 0.752 155 E HN 0.408 nan 8.360 nan 0.000 0.449 156 L N 0.370 121.647 121.223 0.092 0.000 2.141 156 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 156 L C 1.679 178.594 176.870 0.075 0.000 1.094 156 L CA 0.755 55.639 54.840 0.073 0.000 0.763 156 L CB -0.172 41.912 42.059 0.041 0.000 0.908 156 L HN -0.056 nan 8.230 nan 0.000 0.437 157 R N -0.181 120.376 120.500 0.095 0.000 2.652 157 R HA 0.400 4.739 4.340 -0.000 0.000 0.272 157 R C 0.243 176.605 176.300 0.105 0.000 1.162 157 R CA -0.205 55.943 56.100 0.080 0.000 1.199 157 R CB 0.244 30.583 30.300 0.065 0.000 1.166 157 R HN 0.053 nan 8.270 nan 0.000 0.597 158 A N 2.209 125.060 122.820 0.052 0.000 2.484 158 A HA 0.141 4.461 4.320 -0.000 0.000 0.268 158 A C -0.321 177.306 177.584 0.073 0.000 1.114 158 A CA 0.154 52.194 52.037 0.005 0.000 0.780 158 A CB -0.477 18.523 19.000 -0.001 0.000 1.061 158 A HN 0.832 nan 8.150 nan 0.000 0.505 159 H N 0.217 119.288 119.070 0.000 0.000 2.966 159 H HA 0.573 5.128 4.556 -0.001 0.000 0.330 159 H C -0.279 175.050 175.328 0.000 0.000 1.292 159 H CA -0.501 55.547 56.048 0.000 0.000 1.127 159 H CB 0.376 30.139 29.762 0.001 0.000 1.863 159 H HN 0.420 nan 8.280 nan 0.000 0.543 160 S N 0.000 115.796 115.700 0.160 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.247 58.200 0.078 0.000 1.107 160 S CB 0.000 63.251 63.200 0.085 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517