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 1wmz_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQcPTDWEAE GDHcYRFFNT LTTWENAHHE cVSYSCSTLN VRSDLVSVHS DATA SEQUENCE AAEQAYVFNY WRGIDSQAGQ LWIGLYDKYN EGDFIWTDGS KVGYTKWAGG DATA SEQUENCE QPDNWNNAED YGQFRHTEGG AWNDNSAAAQ AKYMcKLTFE 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.498 175.510 -0.019 0.000 1.280 1 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 1 N CB 0.000 38.495 38.487 0.013 0.000 1.341 2 Q N -0.487 119.288 119.800 -0.042 0.000 2.186 2 Q HA 0.458 4.797 4.340 -0.001 0.000 0.241 2 Q C -0.823 175.147 176.000 -0.050 0.000 0.849 2 Q CA -0.277 55.483 55.803 -0.071 0.000 1.053 2 Q CB 0.112 28.766 28.738 -0.140 0.000 1.146 2 Q HN 0.589 nan 8.270 nan 0.000 0.475 3 c N 2.110 120.719 118.600 0.016 0.000 2.539 3 c HA 0.427 4.997 4.570 -0.001 0.000 0.392 3 c C -1.716 172.404 174.090 0.050 0.000 1.269 3 c CA -1.403 54.964 56.329 0.063 0.000 2.250 3 c CB 0.210 42.808 42.510 0.147 0.000 2.584 3 c HN 0.367 nan 8.230 nan 0.000 0.589 4 P HA 0.066 nan 4.420 nan 0.000 0.267 4 P C -0.105 177.309 177.300 0.189 0.000 1.201 4 P CA 0.312 63.425 63.100 0.022 0.000 0.775 4 P CB 0.196 31.792 31.700 -0.172 0.000 0.854 5 T N 2.900 117.560 114.554 0.177 0.000 2.933 5 T HA -0.025 4.325 4.350 -0.001 0.000 0.306 5 T C 0.485 175.347 174.700 0.270 0.000 1.045 5 T CA 0.785 62.994 62.100 0.181 0.000 1.143 5 T CB -0.360 68.585 68.868 0.128 0.000 1.003 5 T HN 0.568 nan 8.240 nan 0.000 0.540 6 D N -0.030 120.471 120.400 0.168 0.000 3.006 6 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 6 D C -0.565 175.723 176.300 -0.019 0.000 1.075 6 D CA 1.065 55.097 54.000 0.053 0.000 1.000 6 D CB -1.143 39.647 40.800 -0.018 0.000 1.097 6 D HN 0.587 nan 8.370 nan 0.000 0.426 7 W N 1.138 122.436 121.300 -0.004 0.000 2.627 7 W HA 0.552 5.211 4.660 -0.001 0.000 0.339 7 W C 0.616 177.153 176.519 0.029 0.000 1.058 7 W CA -0.515 56.840 57.345 0.018 0.000 1.223 7 W CB 0.796 30.267 29.460 0.020 0.000 1.389 7 W HN -0.313 nan 8.180 nan 0.000 0.541 8 E N 1.272 121.619 120.200 0.245 0.000 2.191 8 E HA 0.613 4.963 4.350 -0.001 0.000 0.274 8 E C -0.613 176.136 176.600 0.248 0.000 0.948 8 E CA -0.831 55.643 56.400 0.124 0.000 0.802 8 E CB 1.862 31.464 29.700 -0.162 0.000 1.137 8 E HN 0.435 nan 8.360 nan 0.000 0.397 9 A N 2.190 125.110 122.820 0.167 0.000 2.309 9 A HA 0.515 4.834 4.320 -0.001 0.000 0.298 9 A C -0.245 177.377 177.584 0.062 0.000 1.165 9 A CA -0.286 51.841 52.037 0.151 0.000 0.821 9 A CB 0.565 19.615 19.000 0.084 0.000 1.102 9 A HN 0.513 nan 8.150 nan 0.000 0.500 10 E N 1.325 121.559 120.200 0.058 0.000 2.343 10 E HA 0.488 4.837 4.350 -0.001 0.000 0.288 10 E C 0.289 176.902 176.600 0.020 0.000 0.907 10 E CA 0.727 57.030 56.400 -0.163 0.000 0.792 10 E CB 0.770 29.928 29.700 -0.903 0.000 1.275 10 E HN 2.036 nan 8.360 nan 0.000 0.402 11 G N 4.332 113.125 108.800 -0.012 0.000 2.574 11 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.286 11 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.286 11 G C 0.102 175.006 174.900 0.007 0.000 1.212 11 G CA 0.257 45.367 45.100 0.017 0.000 0.979 11 G HN 0.600 nan 8.290 nan 0.000 0.557 12 D N 1.700 122.067 120.400 -0.055 0.000 2.434 12 D HA 0.279 4.918 4.640 -0.001 0.000 0.232 12 D C 0.659 176.780 176.300 -0.297 0.000 1.166 12 D CA 0.491 54.386 54.000 -0.174 0.000 0.830 12 D CB -0.158 40.501 40.800 -0.235 0.000 0.960 12 D HN 0.459 nan 8.370 nan 0.000 0.497 13 H N -1.153 118.000 119.070 0.138 0.000 2.946 13 H HA 0.434 4.989 4.556 -0.001 0.000 0.365 13 H C -0.503 174.845 175.328 0.033 0.000 1.197 13 H CA -0.555 55.497 56.048 0.007 0.000 1.131 13 H CB 1.648 31.272 29.762 -0.229 0.000 1.849 13 H HN -0.059 nan 8.280 nan 0.000 0.555 14 c N 1.580 120.191 118.600 0.018 0.000 2.561 14 c HA 0.611 5.180 4.570 -0.001 0.000 0.319 14 c C -0.801 173.310 174.090 0.035 0.000 1.198 14 c CA -0.702 55.721 56.329 0.158 0.000 1.665 14 c CB 0.036 42.657 42.510 0.184 0.000 2.258 14 c HN 0.596 nan 8.230 nan 0.000 0.493 15 Y N 0.432 120.991 120.300 0.430 0.000 2.545 15 Y HA 0.740 5.289 4.550 -0.001 0.000 0.348 15 Y C 0.164 176.238 175.900 0.290 0.000 1.002 15 Y CA -0.823 57.530 58.100 0.422 0.000 1.039 15 Y CB 1.336 40.058 38.460 0.437 0.000 1.271 15 Y HN 0.575 nan 8.280 nan 0.000 0.467 16 R N 2.306 122.898 120.500 0.154 0.000 2.510 16 R HA 0.395 4.735 4.340 -0.001 0.000 0.287 16 R C -2.085 174.010 176.300 -0.341 0.000 1.084 16 R CA -0.641 55.240 56.100 -0.365 0.000 0.934 16 R CB 1.033 30.404 30.300 -1.549 0.000 1.201 16 R HN 0.608 nan 8.270 nan 0.000 0.431 17 F N 5.211 124.835 119.950 -0.544 0.000 2.427 17 F HA 0.458 4.984 4.527 -0.001 0.000 0.352 17 F C -1.415 173.862 175.800 -0.873 0.000 1.100 17 F CA -0.510 57.074 58.000 -0.694 0.000 1.191 17 F CB 0.504 38.970 39.000 -0.890 0.000 1.128 17 F HN 0.403 nan 8.300 nan 0.000 0.533 18 F N 5.094 124.209 119.950 -1.392 0.000 2.403 18 F HA 0.256 4.782 4.527 -0.002 0.000 0.355 18 F C 0.411 175.330 175.800 -1.467 0.000 1.119 18 F CA -0.832 56.367 58.000 -1.336 0.000 1.007 18 F CB 0.864 38.962 39.000 -1.503 0.000 1.194 18 F HN 0.397 nan 8.300 nan 0.000 0.443 19 N N 2.717 120.809 118.700 -1.014 0.000 3.303 19 N HA 0.138 4.877 4.740 -0.001 0.000 0.304 19 N C -1.094 174.298 175.510 -0.197 0.000 1.302 19 N CA 0.167 52.849 53.050 -0.612 0.000 1.213 19 N CB 0.073 38.357 38.487 -0.338 0.000 1.481 19 N HN 0.473 nan 8.380 nan 0.000 0.546 20 T N 1.431 115.916 114.554 -0.115 0.000 2.881 20 T HA 0.325 4.674 4.350 -0.001 0.000 0.291 20 T C 0.218 174.998 174.700 0.134 0.000 0.990 20 T CA -0.588 61.541 62.100 0.049 0.000 0.976 20 T CB 1.294 70.246 68.868 0.141 0.000 0.970 20 T HN 0.097 nan 8.240 nan 0.000 0.438 21 L N 3.154 124.445 121.223 0.113 0.000 2.418 21 L HA 0.510 4.850 4.340 -0.001 0.000 0.274 21 L C 0.792 177.759 176.870 0.162 0.000 1.135 21 L CA 0.260 55.182 54.840 0.135 0.000 0.870 21 L CB 0.695 42.813 42.059 0.099 0.000 1.154 21 L HN 0.667 nan 8.230 nan 0.000 0.462 22 T N 0.777 115.470 114.554 0.232 0.000 2.731 22 T HA 0.406 4.755 4.350 -0.001 0.000 0.300 22 T C -0.352 174.540 174.700 0.320 0.000 1.283 22 T CA -0.348 61.862 62.100 0.182 0.000 1.005 22 T CB 1.585 70.491 68.868 0.064 0.000 1.420 22 T HN 0.644 nan 8.240 nan 0.000 0.503 23 T N -0.409 114.229 114.554 0.141 0.000 2.868 23 T HA 0.218 4.567 4.350 -0.001 0.000 0.292 23 T C 0.952 175.466 174.700 -0.311 0.000 1.028 23 T CA -0.288 61.857 62.100 0.076 0.000 1.059 23 T CB 0.622 69.459 68.868 -0.053 0.000 0.991 23 T HN 0.767 nan 8.240 nan 0.000 0.531 24 W N 1.244 121.851 121.300 -1.155 0.000 2.338 24 W HA -0.092 4.568 4.660 -0.001 0.000 0.304 24 W C 2.290 178.297 176.519 -0.852 0.000 1.212 24 W CA 1.569 57.901 57.345 -1.688 0.000 1.264 24 W CB -0.182 28.104 29.460 -1.956 0.000 1.142 24 W HN 0.934 nan 8.180 nan 0.000 0.512 25 E N 0.084 120.075 120.200 -0.348 0.000 2.110 25 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 25 E C 1.825 178.237 176.600 -0.313 0.000 0.988 25 E CA 1.807 58.076 56.400 -0.218 0.000 0.804 25 E CB -0.486 29.132 29.700 -0.136 0.000 0.745 25 E HN 0.276 nan 8.360 nan 0.000 0.458 26 N N -0.682 117.820 118.700 -0.329 0.000 2.250 26 N HA -0.016 4.724 4.740 -0.001 0.000 0.181 26 N C 1.447 176.682 175.510 -0.459 0.000 1.017 26 N CA 1.215 54.080 53.050 -0.308 0.000 0.866 26 N CB -0.202 38.145 38.487 -0.233 0.000 0.985 26 N HN 0.188 nan 8.380 nan 0.000 0.429 27 A N -0.101 122.318 122.820 -0.669 0.000 1.908 27 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 27 A C 2.138 179.294 177.584 -0.714 0.000 1.181 27 A CA 1.698 53.111 52.037 -1.040 0.000 0.627 27 A CB -1.231 17.227 19.000 -0.904 0.000 0.818 27 A HN 0.652 nan 8.150 nan 0.000 0.445 28 H N -2.026 116.533 119.070 -0.852 0.000 2.293 28 H HA -0.251 4.305 4.556 -0.001 0.000 0.300 28 H C 2.193 177.276 175.328 -0.407 0.000 1.082 28 H CA 2.018 57.613 56.048 -0.754 0.000 1.308 28 H CB -0.198 28.899 29.762 -1.109 0.000 1.375 28 H HN 0.726 nan 8.280 nan 0.000 0.495 29 H N 0.332 119.097 119.070 -0.508 0.000 2.352 29 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 29 H C 2.319 177.451 175.328 -0.327 0.000 1.097 29 H CA 1.929 57.723 56.048 -0.424 0.000 1.311 29 H CB 0.155 29.726 29.762 -0.318 0.000 1.377 29 H HN 0.379 nan 8.280 nan 0.000 0.504 30 E N -0.253 119.787 120.200 -0.267 0.000 2.051 30 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 30 E C 2.652 179.196 176.600 -0.093 0.000 0.991 30 E CA 1.191 57.447 56.400 -0.240 0.000 0.799 30 E CB -0.636 28.889 29.700 -0.293 0.000 0.748 30 E HN 0.521 nan 8.360 nan 0.000 0.449 31 c N 0.469 119.042 118.600 -0.044 0.000 2.429 31 c HA -0.083 4.486 4.570 -0.001 0.000 0.277 31 c C 2.886 177.059 174.090 0.139 0.000 1.262 31 c CA 0.423 56.861 56.329 0.181 0.000 1.733 31 c CB -0.890 41.701 42.510 0.135 0.000 2.010 31 c HN 0.197 nan 8.230 nan 0.000 0.483 32 V N 1.918 121.767 119.914 -0.109 0.000 2.490 32 V HA -0.177 3.942 4.120 -0.001 0.000 0.250 32 V C 2.590 178.584 176.094 -0.166 0.000 1.061 32 V CA 2.335 64.539 62.300 -0.161 0.000 1.064 32 V CB -0.893 30.730 31.823 -0.335 0.000 0.670 32 V HN 0.784 nan 8.190 nan 0.000 0.461 33 S N -0.677 114.858 115.700 -0.276 0.000 2.469 33 S HA -0.214 4.255 4.470 -0.001 0.000 0.238 33 S C 1.763 176.202 174.600 -0.267 0.000 0.998 33 S CA 1.292 59.286 58.200 -0.344 0.000 0.957 33 S CB -0.706 62.207 63.200 -0.479 0.000 0.764 33 S HN 0.648 nan 8.310 nan 0.000 0.514 34 Y N 2.476 122.764 120.300 -0.020 0.000 2.561 34 Y HA 0.283 4.832 4.550 -0.002 0.000 0.291 34 Y C 1.625 177.504 175.900 -0.034 0.000 1.141 34 Y CA 0.073 58.203 58.100 0.049 0.000 1.303 34 Y CB -0.418 38.184 38.460 0.238 0.000 1.015 34 Y HN 0.176 nan 8.280 nan 0.000 0.547 35 S N -0.186 115.547 115.700 0.055 0.000 2.569 35 S HA 0.050 4.519 4.470 -0.001 0.000 0.274 35 S C -0.194 174.392 174.600 -0.023 0.000 1.353 35 S CA -0.451 57.740 58.200 -0.014 0.000 1.023 35 S CB 0.815 63.991 63.200 -0.039 0.000 0.876 35 S HN 0.387 nan 8.310 nan 0.000 0.540 36 C N 2.550 121.831 119.300 -0.033 0.000 2.478 36 C HA 0.503 4.962 4.460 -0.001 0.000 0.334 36 C C 1.556 176.537 174.990 -0.016 0.000 1.106 36 C CA -0.641 58.365 59.018 -0.021 0.000 1.363 36 C CB 0.190 27.921 27.740 -0.015 0.000 1.941 36 C HN 0.982 nan 8.230 nan 0.000 0.436 37 S N 2.454 118.145 115.700 -0.016 0.000 2.402 37 S HA -0.146 4.324 4.470 -0.001 0.000 0.229 37 S C 2.026 176.624 174.600 -0.004 0.000 1.021 37 S CA 2.504 60.697 58.200 -0.010 0.000 0.974 37 S CB -0.075 63.118 63.200 -0.012 0.000 0.800 37 S HN 1.019 nan 8.310 nan 0.000 0.484 38 T N -0.203 114.349 114.554 -0.004 0.000 2.929 38 T HA 0.059 4.408 4.350 -0.001 0.000 0.271 38 T C 1.382 176.084 174.700 0.003 0.000 1.085 38 T CA 0.959 63.059 62.100 -0.001 0.000 1.125 38 T CB -0.288 68.579 68.868 -0.003 0.000 0.874 38 T HN 0.412 nan 8.240 nan 0.000 0.494 39 L N 0.463 121.692 121.223 0.010 0.000 2.808 39 L HA 0.338 4.677 4.340 -0.001 0.000 0.246 39 L C 0.047 176.942 176.870 0.042 0.000 1.153 39 L CA -0.367 54.487 54.840 0.024 0.000 0.956 39 L CB -0.211 41.868 42.059 0.033 0.000 1.270 39 L HN 0.176 nan 8.230 nan 0.000 0.528 40 N N 0.598 119.312 118.700 0.024 0.000 2.716 40 N HA -0.147 4.592 4.740 -0.001 0.000 0.250 40 N C -0.370 175.152 175.510 0.020 0.000 1.033 40 N CA 0.428 53.489 53.050 0.020 0.000 0.727 40 N CB -1.351 37.152 38.487 0.027 0.000 0.950 40 N HN 0.046 nan 8.380 nan 0.000 0.541 41 V N 0.862 120.775 119.914 -0.001 0.000 2.348 41 V HA 0.172 4.292 4.120 -0.001 0.000 0.270 41 V C 1.129 177.149 176.094 -0.122 0.000 1.037 41 V CA -0.594 61.657 62.300 -0.082 0.000 0.872 41 V CB 1.393 33.175 31.823 -0.068 0.000 1.002 41 V HN 0.210 nan 8.190 nan 0.000 0.464 42 R N 3.604 124.012 120.500 -0.153 0.000 2.298 42 R HA 0.419 4.758 4.340 -0.001 0.000 0.310 42 R C -0.004 176.203 176.300 -0.154 0.000 1.068 42 R CA 0.066 56.097 56.100 -0.116 0.000 0.957 42 R CB 0.866 31.119 30.300 -0.079 0.000 1.003 42 R HN 0.693 nan 8.270 nan 0.000 0.454 43 S N 2.835 118.491 115.700 -0.072 0.000 2.472 43 S HA 0.400 4.870 4.470 -0.001 0.000 0.303 43 S C -1.304 173.329 174.600 0.053 0.000 1.099 43 S CA -0.623 57.577 58.200 0.000 0.000 1.077 43 S CB 1.309 64.582 63.200 0.122 0.000 1.031 43 S HN 0.770 nan 8.310 nan 0.000 0.487 44 D N 2.148 122.597 120.400 0.080 0.000 2.671 44 D HA 0.289 4.928 4.640 -0.001 0.000 0.273 44 D C -0.802 175.554 176.300 0.093 0.000 1.264 44 D CA -0.540 53.510 54.000 0.084 0.000 0.788 44 D CB 1.138 41.978 40.800 0.068 0.000 1.324 44 D HN 0.539 nan 8.370 nan 0.000 0.424 45 L N 0.938 122.204 121.223 0.072 0.000 2.506 45 L HA 0.067 4.406 4.340 -0.001 0.000 0.281 45 L C 0.982 177.878 176.870 0.043 0.000 1.228 45 L CA -0.110 54.757 54.840 0.044 0.000 0.850 45 L CB 0.600 42.618 42.059 -0.067 0.000 1.110 45 L HN 0.201 nan 8.230 nan 0.000 0.496 46 V N 3.848 123.787 119.914 0.042 0.000 2.557 46 V HA 0.015 4.135 4.120 -0.001 0.000 0.301 46 V C 0.557 176.548 176.094 -0.172 0.000 1.026 46 V CA 0.057 62.346 62.300 -0.017 0.000 1.137 46 V CB 1.023 32.888 31.823 0.070 0.000 0.917 46 V HN 0.883 nan 8.190 nan 0.000 0.484 47 S N 6.228 121.669 115.700 -0.432 0.000 2.608 47 S HA 0.793 5.263 4.470 -0.001 0.000 0.291 47 S C -0.805 173.224 174.600 -0.952 0.000 1.146 47 S CA -0.795 56.632 58.200 -1.289 0.000 1.043 47 S CB 1.913 64.303 63.200 -1.349 0.000 1.037 47 S HN 0.752 nan 8.310 nan 0.000 0.520 48 V N 3.094 122.308 119.914 -1.168 0.000 2.483 48 V HA 0.429 4.549 4.120 -0.001 0.000 0.297 48 V C -0.233 175.713 176.094 -0.246 0.000 1.027 48 V CA -0.604 61.549 62.300 -0.246 0.000 0.855 48 V CB 1.281 33.348 31.823 0.406 0.000 0.995 48 V HN 1.058 nan 8.190 nan 0.000 0.424 49 H N 2.373 121.483 119.070 0.066 0.000 2.923 49 H HA 0.392 4.947 4.556 -0.001 0.000 0.268 49 H C 0.531 175.872 175.328 0.022 0.000 1.148 49 H CA 0.649 56.773 56.048 0.126 0.000 1.146 49 H CB 1.373 31.175 29.762 0.066 0.000 1.607 49 H HN 0.745 nan 8.280 nan 0.000 0.566 50 S N -1.480 114.078 115.700 -0.237 0.000 2.615 50 S HA 0.491 4.960 4.470 -0.001 0.000 0.268 50 S C 0.778 174.842 174.600 -0.894 0.000 1.146 50 S CA -0.252 57.693 58.200 -0.425 0.000 0.818 50 S CB 1.292 64.432 63.200 -0.099 0.000 1.111 50 S HN 0.012 nan 8.310 nan 0.000 0.465 51 A N 1.066 123.537 122.820 -0.581 0.000 1.933 51 A HA 0.328 4.647 4.320 -0.001 0.000 0.218 51 A C 2.295 179.794 177.584 -0.142 0.000 1.175 51 A CA 2.056 53.905 52.037 -0.313 0.000 0.628 51 A CB -1.568 17.421 19.000 -0.020 0.000 0.814 51 A HN 1.664 nan 8.150 nan 0.000 0.444 52 A N -0.276 122.491 122.820 -0.088 0.000 1.902 52 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 52 A C 2.042 179.647 177.584 0.036 0.000 1.181 52 A CA 1.819 53.853 52.037 -0.004 0.000 0.623 52 A CB -0.520 18.483 19.000 0.005 0.000 0.818 52 A HN 0.666 nan 8.150 nan 0.000 0.443 53 E N -0.783 119.414 120.200 -0.005 0.000 2.106 53 E HA -0.268 4.081 4.350 -0.001 0.000 0.192 53 E C 2.159 178.854 176.600 0.158 0.000 0.984 53 E CA 1.333 57.773 56.400 0.067 0.000 0.806 53 E CB -0.134 29.604 29.700 0.063 0.000 0.750 53 E HN 0.634 nan 8.360 nan 0.000 0.458 54 Q N 0.709 120.556 119.800 0.078 0.000 2.061 54 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 54 Q C 1.903 178.060 176.000 0.262 0.000 0.984 54 Q CA 2.374 58.315 55.803 0.230 0.000 0.846 54 Q CB -0.503 28.299 28.738 0.108 0.000 0.902 54 Q HN 0.322 nan 8.270 nan 0.000 0.421 55 A N -0.715 122.203 122.820 0.164 0.000 1.898 55 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 55 A C 2.042 179.770 177.584 0.241 0.000 1.181 55 A CA 1.445 53.597 52.037 0.193 0.000 0.620 55 A CB -1.140 17.930 19.000 0.117 0.000 0.819 55 A HN 0.675 nan 8.150 nan 0.000 0.442 56 Y N 0.629 120.987 120.300 0.096 0.000 2.114 56 Y HA -0.205 4.345 4.550 -0.001 0.000 0.284 56 Y C 2.333 178.291 175.900 0.097 0.000 1.143 56 Y CA 2.160 60.283 58.100 0.038 0.000 1.135 56 Y CB -0.353 38.057 38.460 -0.083 0.000 0.980 56 Y HN 0.065 nan 8.280 nan 0.000 0.499 57 V N 0.151 120.197 119.914 0.220 0.000 2.295 57 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 57 V C 2.176 178.474 176.094 0.340 0.000 1.049 57 V CA 2.169 64.610 62.300 0.236 0.000 1.024 57 V CB -1.082 30.960 31.823 0.366 0.000 0.648 57 V HN 0.540 nan 8.190 nan 0.000 0.447 58 F N 1.779 121.974 119.950 0.408 0.000 2.102 58 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 58 F C 2.339 178.214 175.800 0.124 0.000 1.105 58 F CA 1.939 60.199 58.000 0.434 0.000 1.239 58 F CB -0.444 38.726 39.000 0.283 0.000 0.991 58 F HN 0.171 nan 8.300 nan 0.000 0.474 59 N N -0.546 118.172 118.700 0.030 0.000 2.188 59 N HA -0.224 4.515 4.740 -0.001 0.000 0.184 59 N C 1.833 177.212 175.510 -0.218 0.000 1.018 59 N CA 1.360 54.313 53.050 -0.160 0.000 0.858 59 N CB -0.944 37.515 38.487 -0.047 0.000 0.989 59 N HN 0.417 nan 8.380 nan 0.000 0.426 60 Y N 0.477 120.537 120.300 -0.401 0.000 2.145 60 Y HA -0.204 4.345 4.550 -0.001 0.000 0.286 60 Y C 2.216 177.901 175.900 -0.358 0.000 1.145 60 Y CA 1.217 59.071 58.100 -0.411 0.000 1.148 60 Y CB -0.954 37.175 38.460 -0.551 0.000 0.981 60 Y HN 0.161 nan 8.280 nan 0.000 0.507 61 W N 2.099 122.976 121.300 -0.706 0.000 2.333 61 W HA -0.168 4.492 4.660 -0.001 0.000 0.316 61 W C 1.850 177.864 176.519 -0.842 0.000 1.215 61 W CA 2.212 58.908 57.345 -1.080 0.000 1.278 61 W CB -0.538 28.456 29.460 -0.776 0.000 1.154 61 W HN -0.094 nan 8.180 nan 0.000 0.486 62 R N 0.338 120.289 120.500 -0.915 0.000 2.307 62 R HA 0.107 4.446 4.340 -0.001 0.000 0.199 62 R C 2.225 178.196 176.300 -0.548 0.000 1.000 62 R CA 0.956 56.474 56.100 -0.970 0.000 1.023 62 R CB -1.553 28.060 30.300 -1.145 0.000 0.908 62 R HN 0.422 nan 8.270 nan 0.000 0.473 63 G N 0.249 108.810 108.800 -0.400 0.000 2.464 63 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.217 63 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.217 63 G C 1.401 176.189 174.900 -0.185 0.000 1.138 63 G CA 0.115 45.076 45.100 -0.232 0.000 0.793 63 G HN 0.241 nan 8.290 nan 0.000 0.539 64 I N -0.598 119.834 120.570 -0.230 0.000 3.039 64 I HA 0.187 4.356 4.170 -0.001 0.000 0.270 64 I C 0.023 176.089 176.117 -0.086 0.000 1.150 64 I CA 0.041 61.278 61.300 -0.105 0.000 1.448 64 I CB 0.593 38.590 38.000 -0.006 0.000 1.197 64 I HN -0.066 nan 8.210 nan 0.000 0.450 65 D N 0.064 120.340 120.400 -0.207 0.000 2.344 65 D HA 0.216 4.855 4.640 -0.001 0.000 0.239 65 D C 0.402 176.517 176.300 -0.308 0.000 1.064 65 D CA -0.192 53.732 54.000 -0.127 0.000 0.829 65 D CB 1.301 42.154 40.800 0.089 0.000 1.129 65 D HN 0.050 nan 8.370 nan 0.000 0.506 66 S N 2.241 117.820 115.700 -0.203 0.000 2.629 66 S HA 0.157 4.626 4.470 -0.001 0.000 0.236 66 S C 0.468 174.942 174.600 -0.210 0.000 1.010 66 S CA -0.533 57.523 58.200 -0.240 0.000 0.981 66 S CB -0.090 63.004 63.200 -0.177 0.000 0.919 66 S HN 0.478 nan 8.310 nan 0.000 0.514 67 Q N 1.738 121.444 119.800 -0.155 0.000 2.392 67 Q HA 0.553 4.892 4.340 -0.001 0.000 0.262 67 Q C 0.176 176.020 176.000 -0.259 0.000 1.003 67 Q CA -0.073 55.646 55.803 -0.140 0.000 0.888 67 Q CB 0.689 29.402 28.738 -0.042 0.000 1.260 67 Q HN 0.546 nan 8.270 nan 0.000 0.435 68 A N 1.644 124.262 122.820 -0.338 0.000 2.540 68 A HA 0.501 4.820 4.320 -0.001 0.000 0.239 68 A C 0.587 178.064 177.584 -0.177 0.000 1.061 68 A CA 0.901 52.597 52.037 -0.569 0.000 0.758 68 A CB -0.194 18.616 19.000 -0.317 0.000 0.991 68 A HN 0.830 nan 8.150 nan 0.000 0.502 69 G N 1.166 109.978 108.800 0.020 0.000 2.356 69 G HA2 0.458 4.418 3.960 -0.001 0.000 0.288 69 G HA3 0.458 4.418 3.960 -0.001 0.000 0.288 69 G C -1.383 173.785 174.900 0.448 0.000 1.302 69 G CA -0.686 44.545 45.100 0.219 0.000 0.887 69 G HN 0.868 nan 8.290 nan 0.000 0.521 70 Q N -1.550 118.407 119.800 0.262 0.000 2.495 70 Q HA 0.851 5.191 4.340 -0.001 0.000 0.283 70 Q C -0.997 174.841 176.000 -0.269 0.000 1.097 70 Q CA -0.763 55.118 55.803 0.131 0.000 0.836 70 Q CB 2.538 31.224 28.738 -0.086 0.000 1.426 70 Q HN 0.837 nan 8.270 nan 0.000 0.459 71 L N 0.397 121.271 121.223 -0.581 0.000 2.441 71 L HA 0.521 4.860 4.340 -0.001 0.000 0.270 71 L C -1.885 174.734 176.870 -0.419 0.000 0.973 71 L CA -0.143 54.202 54.840 -0.825 0.000 0.842 71 L CB 0.934 42.009 42.059 -1.640 0.000 1.239 71 L HN 0.651 nan 8.230 nan 0.000 0.406 72 W N 6.346 127.577 121.300 -0.116 0.000 2.193 72 W HA 0.418 5.077 4.660 -0.001 0.000 0.338 72 W C 0.483 176.956 176.519 -0.077 0.000 1.310 72 W CA -0.362 57.002 57.345 0.031 0.000 1.243 72 W CB 0.520 30.037 29.460 0.095 0.000 1.165 72 W HN 0.493 nan 8.180 nan 0.000 0.566 73 I N -0.470 120.293 120.570 0.322 0.000 3.108 73 I HA 0.733 4.902 4.170 -0.001 0.000 0.312 73 I C 0.921 177.276 176.117 0.396 0.000 1.095 73 I CA -1.340 60.059 61.300 0.164 0.000 1.000 73 I CB 1.727 39.700 38.000 -0.046 0.000 1.229 73 I HN 0.516 nan 8.210 nan 0.000 0.454 74 G N 2.163 111.203 108.800 0.401 0.000 3.279 74 G HA2 0.248 4.207 3.960 -0.001 0.000 0.230 74 G HA3 0.248 4.207 3.960 -0.001 0.000 0.230 74 G C -0.143 175.130 174.900 0.621 0.000 1.230 74 G CA 0.040 45.411 45.100 0.452 0.000 0.891 74 G HN 0.397 nan 8.290 nan 0.000 0.518 75 L N 1.459 122.940 121.223 0.431 0.000 2.289 75 L HA 0.686 5.025 4.340 -0.001 0.000 0.285 75 L C -0.702 176.406 176.870 0.397 0.000 1.049 75 L CA -1.150 53.739 54.840 0.081 0.000 0.804 75 L CB 0.829 42.564 42.059 -0.540 0.000 1.195 75 L HN 0.300 nan 8.230 nan 0.000 0.428 76 Y N 2.028 122.413 120.300 0.141 0.000 2.624 76 Y HA 0.502 5.051 4.550 -0.001 0.000 0.334 76 Y C -1.048 174.657 175.900 -0.325 0.000 1.155 76 Y CA -2.298 55.745 58.100 -0.096 0.000 1.046 76 Y CB 0.791 39.000 38.460 -0.417 0.000 1.316 76 Y HN 0.601 nan 8.280 nan 0.000 0.457 77 D N 1.221 121.118 120.400 -0.838 0.000 2.650 77 D HA 0.106 4.745 4.640 -0.001 0.000 0.265 77 D C 0.767 176.626 176.300 -0.736 0.000 1.339 77 D CA -0.328 53.066 54.000 -1.010 0.000 0.816 77 D CB 0.398 40.228 40.800 -1.616 0.000 1.091 77 D HN 0.718 nan 8.370 nan 0.000 0.483 78 K N 0.186 120.152 120.400 -0.724 0.000 2.063 78 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 78 K C 0.985 177.298 176.600 -0.478 0.000 1.048 78 K CA 1.200 57.150 56.287 -0.563 0.000 0.928 78 K CB -0.079 32.166 32.500 -0.426 0.000 0.713 78 K HN 0.183 nan 8.250 nan 0.000 0.442 79 Y N 0.396 120.468 120.300 -0.380 0.000 2.243 79 Y HA 0.001 4.550 4.550 -0.001 0.000 0.293 79 Y C 0.682 176.449 175.900 -0.221 0.000 1.124 79 Y CA 0.630 58.586 58.100 -0.239 0.000 1.159 79 Y CB 0.359 38.690 38.460 -0.216 0.000 1.008 79 Y HN 0.019 nan 8.280 nan 0.000 0.527 80 N N 1.068 119.681 118.700 -0.144 0.000 2.576 80 N HA 0.061 4.800 4.740 -0.001 0.000 0.269 80 N C -1.288 174.073 175.510 -0.248 0.000 1.058 80 N CA -0.377 52.580 53.050 -0.156 0.000 0.860 80 N CB 1.372 39.792 38.487 -0.113 0.000 1.249 80 N HN 0.063 nan 8.380 nan 0.000 0.525 81 E N 0.637 120.698 120.200 -0.232 0.000 2.652 81 E HA 0.121 4.470 4.350 -0.001 0.000 0.255 81 E C 1.263 177.723 176.600 -0.233 0.000 0.952 81 E CA 1.588 57.832 56.400 -0.261 0.000 0.947 81 E CB -0.115 29.475 29.700 -0.184 0.000 0.912 81 E HN 0.815 nan 8.360 nan 0.000 0.489 82 G N 4.139 112.755 108.800 -0.306 0.000 2.225 82 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.254 82 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.254 82 G C 0.091 174.908 174.900 -0.138 0.000 0.988 82 G CA 0.206 45.198 45.100 -0.180 0.000 0.625 82 G HN 0.674 nan 8.290 nan 0.000 0.527 83 D N 0.646 120.902 120.400 -0.240 0.000 2.485 83 D HA 0.536 5.175 4.640 -0.001 0.000 0.221 83 D C -0.095 176.067 176.300 -0.231 0.000 1.112 83 D CA -0.704 53.214 54.000 -0.136 0.000 0.911 83 D CB -0.435 40.296 40.800 -0.116 0.000 1.019 83 D HN 0.080 nan 8.370 nan 0.000 0.516 84 F N 3.703 123.640 119.950 -0.021 0.000 2.427 84 F HA 0.326 4.852 4.527 -0.001 0.000 0.352 84 F C 0.833 176.582 175.800 -0.086 0.000 1.100 84 F CA -0.438 57.544 58.000 -0.030 0.000 1.191 84 F CB 0.574 39.653 39.000 0.132 0.000 1.128 84 F HN 0.254 nan 8.300 nan 0.000 0.533 85 I N -0.857 119.732 120.570 0.032 0.000 3.042 85 I HA 0.589 4.759 4.170 -0.001 0.000 0.310 85 I C -1.593 174.606 176.117 0.137 0.000 1.117 85 I CA -1.268 60.058 61.300 0.043 0.000 1.003 85 I CB 1.953 39.996 38.000 0.072 0.000 1.228 85 I HN 0.427 nan 8.210 nan 0.000 0.443 86 W N 2.006 123.493 121.300 0.311 0.000 2.365 86 W HA 0.385 5.045 4.660 -0.001 0.000 0.316 86 W C 1.617 178.318 176.519 0.303 0.000 1.164 86 W CA -0.296 57.222 57.345 0.288 0.000 1.204 86 W CB 1.750 31.345 29.460 0.224 0.000 1.213 86 W HN 0.732 nan 8.180 nan 0.000 0.539 87 T N -2.491 112.365 114.554 0.504 0.000 2.881 87 T HA -0.280 4.069 4.350 -0.001 0.000 0.270 87 T C 1.061 175.929 174.700 0.280 0.000 1.068 87 T CA 1.714 63.992 62.100 0.297 0.000 1.131 87 T CB -0.250 68.579 68.868 -0.065 0.000 0.871 87 T HN 0.521 nan 8.240 nan 0.000 0.479 88 D N 1.214 121.774 120.400 0.267 0.000 2.363 88 D HA 0.201 4.840 4.640 -0.001 0.000 0.226 88 D C 1.672 178.084 176.300 0.187 0.000 1.020 88 D CA 0.562 54.669 54.000 0.177 0.000 0.892 88 D CB -0.950 39.905 40.800 0.092 0.000 0.900 88 D HN 0.614 nan 8.370 nan 0.000 0.531 89 G N 0.102 109.058 108.800 0.259 0.000 2.184 89 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 89 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 89 G C 0.394 175.437 174.900 0.238 0.000 0.975 89 G CA 0.562 45.798 45.100 0.227 0.000 0.642 89 G HN 0.863 nan 8.290 nan 0.000 0.536 90 S N -0.524 115.350 115.700 0.290 0.000 2.592 90 S HA 0.584 5.053 4.470 -0.001 0.000 0.271 90 S C 0.265 175.139 174.600 0.457 0.000 1.326 90 S CA -0.080 58.282 58.200 0.270 0.000 1.024 90 S CB 2.104 65.412 63.200 0.180 0.000 0.921 90 S HN 0.537 nan 8.310 nan 0.000 0.527 91 K N 1.488 122.103 120.400 0.358 0.000 2.249 91 K HA 0.310 4.630 4.320 -0.001 0.000 0.280 91 K C -0.828 176.128 176.600 0.593 0.000 1.033 91 K CA -0.627 55.889 56.287 0.382 0.000 0.946 91 K CB 0.608 33.248 32.500 0.234 0.000 1.005 91 K HN 0.579 nan 8.250 nan 0.000 0.469 92 V N 4.039 124.263 119.914 0.517 0.000 2.521 92 V HA 0.125 4.244 4.120 -0.001 0.000 0.286 92 V C 1.050 177.399 176.094 0.425 0.000 1.034 92 V CA 0.680 63.295 62.300 0.526 0.000 1.045 92 V CB 0.954 32.926 31.823 0.249 0.000 0.974 92 V HN 1.123 nan 8.190 nan 0.000 0.480 93 G N 3.208 112.304 108.800 0.493 0.000 2.467 93 G HA2 0.083 4.042 3.960 -0.001 0.000 0.178 93 G HA3 0.083 4.042 3.960 -0.001 0.000 0.178 93 G C 0.020 175.122 174.900 0.335 0.000 1.461 93 G CA -0.214 45.105 45.100 0.366 0.000 0.675 93 G HN 0.532 nan 8.290 nan 0.000 0.659 94 Y N 3.311 123.773 120.300 0.270 0.000 2.610 94 Y HA 0.389 4.939 4.550 -0.001 0.000 0.332 94 Y C 0.420 176.397 175.900 0.128 0.000 1.201 94 Y CA 0.673 58.874 58.100 0.169 0.000 1.465 94 Y CB 0.707 39.286 38.460 0.198 0.000 1.283 94 Y HN 0.368 nan 8.280 nan 0.000 0.563 95 T N 3.389 117.466 114.554 -0.795 0.000 2.896 95 T HA 0.400 4.749 4.350 -0.001 0.000 0.297 95 T C -0.782 172.833 174.700 -1.808 0.000 1.108 95 T CA -1.252 60.096 62.100 -1.254 0.000 1.004 95 T CB 1.941 70.429 68.868 -0.632 0.000 1.159 95 T HN 0.685 nan 8.240 nan 0.000 0.499 96 K N 0.886 119.877 120.400 -2.349 0.000 3.394 96 K HA 0.207 4.526 4.320 -0.001 0.000 0.175 96 K C -1.276 174.588 176.600 -1.228 0.000 1.047 96 K CA -0.670 54.677 56.287 -1.568 0.000 0.814 96 K CB 0.474 32.205 32.500 -1.281 0.000 0.803 96 K HN 0.701 nan 8.250 nan 0.000 0.522 97 W N 1.465 122.326 121.300 -0.731 0.000 2.223 97 W HA 0.171 4.831 4.660 -0.001 0.000 0.334 97 W C 0.974 177.349 176.519 -0.240 0.000 1.334 97 W CA -0.529 56.621 57.345 -0.325 0.000 1.246 97 W CB 0.519 29.848 29.460 -0.219 0.000 1.184 97 W HN 0.303 nan 8.180 nan 0.000 0.563 98 A N 3.151 126.069 122.820 0.163 0.000 2.406 98 A HA 0.448 4.767 4.320 -0.001 0.000 0.243 98 A C 0.735 178.343 177.584 0.041 0.000 1.082 98 A CA -0.050 52.019 52.037 0.054 0.000 0.786 98 A CB -0.192 18.850 19.000 0.070 0.000 1.029 98 A HN 0.831 nan 8.150 nan 0.000 0.495 99 G N -0.641 108.154 108.800 -0.008 0.000 2.225 99 G HA2 0.496 4.456 3.960 -0.001 0.000 0.245 99 G HA3 0.496 4.456 3.960 -0.001 0.000 0.245 99 G C 1.209 176.098 174.900 -0.019 0.000 1.249 99 G CA 0.529 45.616 45.100 -0.021 0.000 0.919 99 G HN 2.347 nan 8.290 nan 0.000 0.486 100 G N 1.182 109.962 108.800 -0.034 0.000 2.176 100 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.253 100 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.253 100 G C 0.278 175.139 174.900 -0.064 0.000 0.979 100 G CA 0.530 45.605 45.100 -0.043 0.000 0.641 100 G HN 0.833 nan 8.290 nan 0.000 0.530 101 Q N 0.229 119.981 119.800 -0.080 0.000 2.387 101 Q HA 0.577 4.916 4.340 -0.001 0.000 0.273 101 Q C -2.581 173.113 176.000 -0.510 0.000 1.089 101 Q CA -1.853 53.853 55.803 -0.161 0.000 0.824 101 Q CB 2.737 31.515 28.738 0.066 0.000 1.367 101 Q HN 0.318 nan 8.270 nan 0.000 0.443 102 P HA 0.180 nan 4.420 nan 0.000 0.277 102 P C -0.366 176.755 177.300 -0.298 0.000 1.240 102 P CA -0.132 62.536 63.100 -0.721 0.000 0.798 102 P CB 0.982 32.003 31.700 -1.133 0.000 0.979 103 D N -0.650 119.687 120.400 -0.104 0.000 2.525 103 D HA -0.031 4.608 4.640 -0.001 0.000 0.231 103 D C 0.377 176.717 176.300 0.067 0.000 1.216 103 D CA -0.418 53.577 54.000 -0.007 0.000 0.813 103 D CB -1.229 39.593 40.800 0.037 0.000 1.108 103 D HN 0.247 nan 8.370 nan 0.000 0.524 104 N N 0.526 119.276 118.700 0.084 0.000 2.707 104 N HA -0.250 4.489 4.740 -0.001 0.000 0.253 104 N C -0.935 174.661 175.510 0.143 0.000 0.998 104 N CA 0.467 53.572 53.050 0.091 0.000 0.751 104 N CB -1.580 36.914 38.487 0.012 0.000 0.920 104 N HN 0.499 nan 8.380 nan 0.000 0.539 105 W N 1.363 122.668 121.300 0.009 0.000 2.314 105 W HA 0.138 4.797 4.660 -0.001 0.000 0.339 105 W C 0.846 177.375 176.519 0.017 0.000 1.293 105 W CA 0.689 58.042 57.345 0.014 0.000 1.288 105 W CB 0.104 29.583 29.460 0.032 0.000 1.186 105 W HN 0.354 nan 8.180 nan 0.000 0.566 106 N N 4.406 122.771 118.700 -0.558 0.000 2.678 106 N HA -0.334 4.405 4.740 -0.001 0.000 0.249 106 N C 0.022 175.396 175.510 -0.227 0.000 1.119 106 N CA 1.740 54.471 53.050 -0.532 0.000 0.718 106 N CB -1.654 36.349 38.487 -0.807 0.000 1.060 106 N HN 0.704 nan 8.380 nan 0.000 0.552 107 N N -3.131 115.493 118.700 -0.127 0.000 2.693 107 N HA -0.257 4.483 4.740 -0.001 0.000 0.249 107 N C 0.316 175.789 175.510 -0.061 0.000 1.119 107 N CA 1.251 54.252 53.050 -0.081 0.000 0.717 107 N CB -1.221 37.211 38.487 -0.092 0.000 1.071 107 N HN 0.696 nan 8.380 nan 0.000 0.555 108 A N -0.475 122.332 122.820 -0.021 0.000 2.661 108 A HA 0.155 4.474 4.320 -0.001 0.000 0.278 108 A C 0.123 177.749 177.584 0.071 0.000 1.090 108 A CA -0.278 51.767 52.037 0.014 0.000 0.969 108 A CB 0.635 19.652 19.000 0.028 0.000 1.240 108 A HN 0.226 nan 8.150 nan 0.000 0.578 109 E N 1.185 121.429 120.200 0.075 0.000 2.073 109 E HA 0.329 4.679 4.350 -0.001 0.000 0.269 109 E C -1.054 175.522 176.600 -0.039 0.000 0.917 109 E CA -0.424 56.045 56.400 0.115 0.000 0.757 109 E CB 0.893 30.732 29.700 0.232 0.000 1.111 109 E HN 0.239 nan 8.360 nan 0.000 0.410 110 D N 2.069 122.264 120.400 -0.341 0.000 2.527 110 D HA 0.069 4.708 4.640 -0.001 0.000 0.224 110 D C -0.671 175.098 176.300 -0.885 0.000 1.217 110 D CA 0.106 53.669 54.000 -0.727 0.000 0.819 110 D CB 0.502 40.627 40.800 -1.124 0.000 1.061 110 D HN 0.390 nan 8.370 nan 0.000 0.515 111 Y N 0.632 120.912 120.300 -0.033 0.000 2.338 111 Y HA 0.536 5.085 4.550 -0.001 0.000 0.333 111 Y C 0.976 176.984 175.900 0.179 0.000 0.968 111 Y CA -1.272 56.620 58.100 -0.346 0.000 1.123 111 Y CB 1.999 39.955 38.460 -0.840 0.000 1.165 111 Y HN -0.216 nan 8.280 nan 0.000 0.452 112 G N 2.509 111.509 108.800 0.333 0.000 2.503 112 G HA2 0.535 4.495 3.960 -0.001 0.000 0.257 112 G HA3 0.535 4.495 3.960 -0.001 0.000 0.257 112 G C -1.064 174.100 174.900 0.440 0.000 1.214 112 G CA -0.375 44.908 45.100 0.305 0.000 0.839 112 G HN 0.674 nan 8.290 nan 0.000 0.559 113 Q N 0.183 120.144 119.800 0.270 0.000 2.479 113 Q HA 0.365 4.704 4.340 -0.001 0.000 0.276 113 Q C -1.558 174.613 176.000 0.286 0.000 0.989 113 Q CA -0.963 54.966 55.803 0.210 0.000 0.864 113 Q CB 1.101 29.883 28.738 0.073 0.000 1.444 113 Q HN 0.453 nan 8.270 nan 0.000 0.388 114 F N 1.519 121.480 119.950 0.018 0.000 2.443 114 F HA 0.380 4.907 4.527 -0.001 0.000 0.353 114 F C 1.037 176.994 175.800 0.262 0.000 1.101 114 F CA -0.914 57.211 58.000 0.207 0.000 1.226 114 F CB 1.041 40.226 39.000 0.308 0.000 1.140 114 F HN 0.327 nan 8.300 nan 0.000 0.557 115 R N 2.135 122.907 120.500 0.452 0.000 2.707 115 R HA 0.008 4.347 4.340 -0.001 0.000 0.270 115 R C 1.407 178.068 176.300 0.602 0.000 1.083 115 R CA -0.332 56.000 56.100 0.387 0.000 1.182 115 R CB 0.323 30.709 30.300 0.144 0.000 1.084 115 R HN 0.715 nan 8.270 nan 0.000 0.528 116 H N -0.794 118.549 119.070 0.455 0.000 2.551 116 H HA 0.017 4.572 4.556 -0.001 0.000 0.266 116 H C 0.005 175.493 175.328 0.267 0.000 0.977 116 H CA 0.480 56.696 56.048 0.280 0.000 1.163 116 H CB 0.133 29.898 29.762 0.005 0.000 1.381 116 H HN 0.502 nan 8.280 nan 0.000 0.581 117 T N -1.827 112.598 114.554 -0.215 0.000 2.938 117 T HA 0.247 4.597 4.350 -0.001 0.000 0.285 117 T C 0.149 174.733 174.700 -0.194 0.000 1.028 117 T CA -0.735 61.246 62.100 -0.199 0.000 1.005 117 T CB 2.188 70.873 68.868 -0.306 0.000 1.157 117 T HN 0.297 nan 8.240 nan 0.000 0.550 118 E N -0.115 119.971 120.200 -0.190 0.000 2.360 118 E HA -0.233 4.116 4.350 -0.001 0.000 0.238 118 E C 0.875 177.237 176.600 -0.396 0.000 1.186 118 E CA 0.538 56.802 56.400 -0.227 0.000 0.719 118 E CB -1.920 27.675 29.700 -0.175 0.000 1.236 118 E HN 1.517 nan 8.360 nan 0.000 0.386 119 G N -1.164 107.250 108.800 -0.643 0.000 2.179 119 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.257 119 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.257 119 G C 0.792 174.821 174.900 -1.452 0.000 1.010 119 G CA 0.899 45.323 45.100 -1.126 0.000 0.736 119 G HN 1.475 nan 8.290 nan 0.000 0.513 120 G N -1.827 106.244 108.800 -1.215 0.000 2.142 120 G HA2 0.249 4.208 3.960 -0.001 0.000 0.225 120 G HA3 0.249 4.208 3.960 -0.001 0.000 0.225 120 G C 0.783 175.448 174.900 -0.392 0.000 1.015 120 G CA 0.904 45.633 45.100 -0.619 0.000 0.716 120 G HN 2.306 nan 8.290 nan 0.000 0.508 121 A N -0.347 122.316 122.820 -0.262 0.000 2.587 121 A HA 0.394 4.713 4.320 -0.001 0.000 0.233 121 A C 0.707 178.380 177.584 0.148 0.000 1.049 121 A CA 0.645 52.596 52.037 -0.144 0.000 0.754 121 A CB 0.154 19.077 19.000 -0.128 0.000 0.977 121 A HN 0.759 nan 8.150 nan 0.000 0.509 122 W N 0.898 122.140 121.300 -0.096 0.000 2.303 122 W HA 0.547 5.206 4.660 -0.001 0.000 0.334 122 W C 0.332 176.980 176.519 0.215 0.000 1.197 122 W CA -0.825 56.510 57.345 -0.017 0.000 1.262 122 W CB 0.396 29.599 29.460 -0.428 0.000 1.153 122 W HN 0.817 nan 8.180 nan 0.000 0.596 123 N N 1.311 120.314 118.700 0.504 0.000 2.242 123 N HA 0.217 4.956 4.740 -0.001 0.000 0.292 123 N C -1.637 174.162 175.510 0.481 0.000 1.125 123 N CA -0.542 52.778 53.050 0.450 0.000 0.783 123 N CB 1.443 40.087 38.487 0.260 0.000 1.558 123 N HN 0.312 nan 8.380 nan 0.000 0.472 124 D N 1.204 121.846 120.400 0.404 0.000 2.225 124 D HA 0.327 4.966 4.640 -0.001 0.000 0.248 124 D C -0.639 175.851 176.300 0.318 0.000 1.096 124 D CA -0.199 54.014 54.000 0.354 0.000 0.863 124 D CB 0.911 41.887 40.800 0.294 0.000 1.156 124 D HN 0.393 nan 8.370 nan 0.000 0.450 125 N N -0.086 118.855 118.700 0.402 0.000 2.761 125 N HA 0.328 5.067 4.740 -0.001 0.000 0.283 125 N C -0.843 174.962 175.510 0.492 0.000 1.377 125 N CA -0.510 52.793 53.050 0.422 0.000 0.791 125 N CB 2.163 40.906 38.487 0.427 0.000 1.540 125 N HN 0.548 nan 8.380 nan 0.000 0.539 126 S N -0.638 115.344 115.700 0.471 0.000 2.707 126 S HA 0.586 5.056 4.470 -0.001 0.000 0.276 126 S C 1.060 175.908 174.600 0.413 0.000 1.179 126 S CA -0.004 58.453 58.200 0.429 0.000 0.992 126 S CB 1.055 64.446 63.200 0.317 0.000 1.030 126 S HN 0.624 nan 8.310 nan 0.000 0.554 127 A N 0.075 123.070 122.820 0.290 0.000 2.119 127 A HA 0.355 4.674 4.320 -0.001 0.000 0.217 127 A C 2.067 179.687 177.584 0.060 0.000 1.153 127 A CA 1.160 53.199 52.037 0.003 0.000 0.692 127 A CB -1.287 17.729 19.000 0.026 0.000 0.799 127 A HN 1.231 nan 8.150 nan 0.000 0.458 128 A N -0.580 122.330 122.820 0.150 0.000 2.132 128 A HA 0.610 4.929 4.320 -0.001 0.000 0.213 128 A C 1.424 179.132 177.584 0.206 0.000 1.154 128 A CA 0.715 52.840 52.037 0.147 0.000 0.753 128 A CB -0.589 18.491 19.000 0.134 0.000 0.826 128 A HN 0.836 nan 8.150 nan 0.000 0.469 129 A N -0.093 122.910 122.820 0.304 0.000 2.366 129 A HA 0.507 4.826 4.320 -0.001 0.000 0.249 129 A C 0.104 177.951 177.584 0.438 0.000 1.084 129 A CA -0.040 52.205 52.037 0.346 0.000 0.794 129 A CB 0.176 19.412 19.000 0.394 0.000 1.034 129 A HN 0.489 nan 8.150 nan 0.000 0.491 130 Q N -0.666 119.304 119.800 0.283 0.000 2.377 130 Q HA 0.674 5.014 4.340 -0.001 0.000 0.271 130 Q C -0.643 175.366 176.000 0.015 0.000 1.077 130 Q CA -0.556 55.403 55.803 0.260 0.000 0.820 130 Q CB 2.317 31.154 28.738 0.165 0.000 1.347 130 Q HN 1.036 nan 8.270 nan 0.000 0.444 131 A N 1.476 124.252 122.820 -0.072 0.000 2.599 131 A HA 0.612 4.931 4.320 -0.001 0.000 0.290 131 A C -1.143 176.376 177.584 -0.109 0.000 1.101 131 A CA -0.833 50.969 52.037 -0.392 0.000 0.674 131 A CB 1.218 19.442 19.000 -1.293 0.000 1.277 131 A HN 0.441 nan 8.150 nan 0.000 0.419 132 K N -0.604 119.750 120.400 -0.077 0.000 2.136 132 K HA 0.537 4.856 4.320 -0.001 0.000 0.237 132 K C -0.702 175.986 176.600 0.146 0.000 1.048 132 K CA 0.212 56.540 56.287 0.068 0.000 0.880 132 K CB 0.077 32.670 32.500 0.155 0.000 1.105 132 K HN 0.878 nan 8.250 nan 0.000 0.507 133 Y N -2.386 117.912 120.300 -0.004 0.000 2.625 133 Y HA 0.682 5.231 4.550 -0.001 0.000 0.338 133 Y C -1.081 174.868 175.900 0.080 0.000 1.123 133 Y CA -1.600 56.527 58.100 0.045 0.000 1.046 133 Y CB 1.388 39.920 38.460 0.120 0.000 1.299 133 Y HN 0.412 nan 8.280 nan 0.000 0.464 134 M N 2.325 122.038 119.600 0.188 0.000 2.271 134 M HA 0.711 5.190 4.480 -0.001 0.000 0.285 134 M C -2.160 174.264 176.300 0.207 0.000 1.059 134 M CA -0.225 55.150 55.300 0.125 0.000 0.940 134 M CB 1.610 34.225 32.600 0.024 0.000 1.636 134 M HN 0.894 nan 8.290 nan 0.000 0.460 135 c N 2.908 121.636 118.600 0.214 0.000 2.399 135 c HA 0.848 5.418 4.570 -0.001 0.000 0.348 135 c C -0.555 173.698 174.090 0.272 0.000 1.183 135 c CA -0.775 55.702 56.329 0.247 0.000 2.023 135 c CB 1.619 44.305 42.510 0.293 0.000 2.361 135 c HN 0.905 nan 8.230 nan 0.000 0.521 136 K N 1.444 121.968 120.400 0.207 0.000 2.468 136 K HA 0.650 4.969 4.320 -0.001 0.000 0.252 136 K C -1.688 174.862 176.600 -0.083 0.000 0.932 136 K CA -0.429 55.827 56.287 -0.053 0.000 0.794 136 K CB 0.993 33.344 32.500 -0.248 0.000 1.241 136 K HN 0.699 nan 8.250 nan 0.000 0.428 137 L N 2.963 124.045 121.223 -0.235 0.000 2.307 137 L HA 0.431 4.771 4.340 -0.001 0.000 0.282 137 L C -0.333 176.246 176.870 -0.485 0.000 1.051 137 L CA -0.663 53.902 54.840 -0.459 0.000 0.804 137 L CB 1.852 43.490 42.059 -0.702 0.000 1.197 137 L HN 0.667 nan 8.230 nan 0.000 0.431 138 T N 2.596 116.850 114.554 -0.501 0.000 2.812 138 T HA 0.451 4.800 4.350 -0.001 0.000 0.282 138 T C -0.420 173.943 174.700 -0.561 0.000 0.990 138 T CA -0.309 61.580 62.100 -0.350 0.000 0.960 138 T CB 0.649 69.467 68.868 -0.083 0.000 0.948 138 T HN 0.128 nan 8.240 nan 0.000 0.438 139 F N 2.943 122.862 119.950 -0.051 0.000 2.462 139 F HA 0.278 4.804 4.527 -0.001 0.000 0.354 139 F C 1.311 177.083 175.800 -0.047 0.000 1.192 139 F CA -0.776 57.182 58.000 -0.070 0.000 1.173 139 F CB 0.068 39.005 39.000 -0.104 0.000 1.402 139 F HN 0.482 nan 8.300 nan 0.000 0.595 140 E N 0.000 120.231 120.200 0.051 0.000 2.725 140 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 140 E CA 0.000 56.421 56.400 0.035 0.000 0.976 140 E CB 0.000 29.707 29.700 0.011 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440