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 2w3x_1_F DATA FIRST_RESID 3 DATA SEQUENCE MPRYYEYRHV VGFEETNLVG NVYYVNYLRW QGRCREMFLY EHAPEILDEL DATA SEQUENCE RADLKLFTLK AECEFFAELA PFDRLAVRMR LVELTQTQME LGFDYLRLGG DATA SEQUENCE DDLLVARGRQ RIACMRGPNG RTEPVRVPAG LVRAFAPFRS AT 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.287 176.300 -0.022 0.000 1.140 3 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 3 M CB 0.000 32.606 32.600 0.010 0.000 1.302 4 P HA 0.495 nan 4.420 nan 0.000 0.278 4 P C -0.905 176.341 177.300 -0.091 0.000 1.258 4 P CA -0.513 62.444 63.100 -0.237 0.000 0.811 4 P CB 1.082 32.349 31.700 -0.722 0.000 1.063 5 R N 0.126 120.582 120.500 -0.073 0.000 2.480 5 R HA 0.197 4.536 4.340 -0.000 0.000 0.277 5 R C -0.325 175.787 176.300 -0.314 0.000 1.008 5 R CA -0.114 56.021 56.100 0.059 0.000 1.090 5 R CB -0.409 29.941 30.300 0.083 0.000 1.234 5 R HN 0.572 nan 8.270 nan 0.000 0.549 6 Y N -4.092 115.895 120.300 -0.522 0.000 2.597 6 Y HA 0.432 4.982 4.550 -0.000 0.000 0.340 6 Y C -1.440 174.136 175.900 -0.540 0.000 1.097 6 Y CA -2.182 55.448 58.100 -0.783 0.000 1.037 6 Y CB 0.738 38.974 38.460 -0.373 0.000 1.305 6 Y HN -0.096 nan 8.280 nan 0.000 0.463 7 Y N 1.751 121.862 120.300 -0.315 0.000 2.341 7 Y HA 0.508 5.058 4.550 -0.001 0.000 0.337 7 Y C -0.708 175.356 175.900 0.274 0.000 1.014 7 Y CA -0.960 57.215 58.100 0.124 0.000 1.111 7 Y CB 1.639 40.261 38.460 0.271 0.000 1.194 7 Y HN 0.874 nan 8.280 nan 0.000 0.462 8 E N 5.745 125.701 120.200 -0.406 0.000 2.151 8 E HA 0.182 4.532 4.350 -0.000 0.000 0.275 8 E C -2.084 174.278 176.600 -0.397 0.000 0.936 8 E CA -0.940 55.321 56.400 -0.231 0.000 0.777 8 E CB 0.931 30.643 29.700 0.020 0.000 1.108 8 E HN 0.676 nan 8.360 nan 0.000 0.401 9 Y N 4.763 124.925 120.300 -0.230 0.000 2.331 9 Y HA 0.411 4.961 4.550 -0.001 0.000 0.338 9 Y C -0.971 174.884 175.900 -0.075 0.000 0.976 9 Y CA -0.807 57.246 58.100 -0.079 0.000 1.137 9 Y CB 0.760 39.280 38.460 0.100 0.000 1.172 9 Y HN 0.450 nan 8.280 nan 0.000 0.478 10 R N 4.251 124.427 120.500 -0.541 0.000 2.532 10 R HA 0.396 4.736 4.340 -0.000 0.000 0.295 10 R C -1.587 174.296 176.300 -0.696 0.000 0.968 10 R CA -0.987 54.801 56.100 -0.519 0.000 0.916 10 R CB 1.234 31.382 30.300 -0.253 0.000 1.124 10 R HN 0.821 nan 8.270 nan 0.000 0.463 11 H N 0.730 119.394 119.070 -0.677 0.000 3.026 11 H HA 0.271 4.827 4.556 -0.000 0.000 0.352 11 H C -1.589 173.541 175.328 -0.330 0.000 1.090 11 H CA -0.500 55.218 56.048 -0.550 0.000 1.268 11 H CB 1.322 30.623 29.762 -0.769 0.000 1.816 11 H HN 0.253 nan 8.280 nan 0.000 0.518 12 V N 5.939 125.414 119.914 -0.732 0.000 2.406 12 V HA 0.175 4.295 4.120 -0.000 0.000 0.272 12 V C 0.105 175.808 176.094 -0.652 0.000 1.043 12 V CA -0.736 61.268 62.300 -0.493 0.000 0.915 12 V CB 1.204 32.866 31.823 -0.267 0.000 0.988 12 V HN 0.641 nan 8.190 nan 0.000 0.466 13 V N 5.629 125.368 119.914 -0.292 0.000 2.540 13 V HA 0.330 4.450 4.120 -0.000 0.000 0.297 13 V C 1.104 177.194 176.094 -0.007 0.000 1.024 13 V CA 0.750 63.023 62.300 -0.046 0.000 1.105 13 V CB 0.512 32.360 31.823 0.042 0.000 0.938 13 V HN 0.995 nan 8.190 nan 0.000 0.482 14 G N 2.541 111.388 108.800 0.078 0.000 2.671 14 G HA2 0.494 4.454 3.960 -0.000 0.000 0.275 14 G HA3 0.494 4.454 3.960 -0.000 0.000 0.275 14 G C 0.002 174.851 174.900 -0.086 0.000 1.368 14 G CA -0.470 44.681 45.100 0.085 0.000 1.044 14 G HN 0.477 nan 8.290 nan 0.000 0.543 15 F N -0.941 119.022 119.950 0.023 0.000 2.569 15 F HA 0.191 4.719 4.527 0.000 0.000 0.295 15 F C 2.460 178.260 175.800 0.000 0.000 1.115 15 F CA 0.678 58.664 58.000 -0.023 0.000 1.450 15 F CB 0.240 39.207 39.000 -0.054 0.000 1.107 15 F HN 0.548 nan 8.300 nan 0.000 0.563 16 E N 0.905 121.215 120.200 0.183 0.000 2.150 16 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 16 E C 1.299 177.927 176.600 0.047 0.000 0.985 16 E CA 1.284 57.743 56.400 0.098 0.000 0.814 16 E CB 0.049 29.803 29.700 0.089 0.000 0.752 16 E HN 0.421 nan 8.360 nan 0.000 0.466 17 E N 0.214 120.452 120.200 0.063 0.000 2.427 17 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 17 E C 0.451 177.058 176.600 0.011 0.000 1.028 17 E CA 0.855 57.268 56.400 0.021 0.000 0.864 17 E CB 0.373 30.128 29.700 0.091 0.000 0.813 17 E HN 0.221 nan 8.360 nan 0.000 0.514 18 T N -0.294 114.261 114.554 0.001 0.000 2.929 18 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 18 T C 0.046 174.740 174.700 -0.009 0.000 1.014 18 T CA -1.120 60.975 62.100 -0.008 0.000 1.051 18 T CB 1.530 70.357 68.868 -0.069 0.000 1.028 18 T HN 0.059 nan 8.240 nan 0.000 0.485 19 N N 2.207 120.902 118.700 -0.008 0.000 2.906 19 N HA 0.227 4.966 4.740 -0.000 0.000 0.327 19 N C 1.595 177.096 175.510 -0.015 0.000 1.344 19 N CA -0.990 52.033 53.050 -0.044 0.000 0.823 19 N CB 0.661 39.089 38.487 -0.098 0.000 1.351 19 N HN 0.797 nan 8.380 nan 0.000 0.604 20 L N -0.922 120.286 121.223 -0.025 0.000 2.189 20 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 20 L C 1.848 178.720 176.870 0.003 0.000 1.097 20 L CA 1.761 56.595 54.840 -0.009 0.000 0.764 20 L CB -0.791 41.258 42.059 -0.017 0.000 0.900 20 L HN 0.394 nan 8.230 nan 0.000 0.436 21 V N -2.132 117.789 119.914 0.012 0.000 2.809 21 V HA 0.313 4.433 4.120 -0.000 0.000 0.256 21 V C 1.783 177.887 176.094 0.016 0.000 1.080 21 V CA 0.995 63.306 62.300 0.018 0.000 1.102 21 V CB -0.572 31.270 31.823 0.031 0.000 0.705 21 V HN 0.740 nan 8.190 nan 0.000 0.475 22 G N 1.207 110.015 108.800 0.013 0.000 2.238 22 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 22 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 22 G C -0.023 174.874 174.900 -0.006 0.000 0.996 22 G CA 0.251 45.351 45.100 0.000 0.000 0.632 22 G HN 1.034 nan 8.290 nan 0.000 0.503 23 N N -0.238 118.476 118.700 0.022 0.000 2.563 23 N HA 0.626 5.366 4.740 -0.000 0.000 0.288 23 N C -0.084 175.466 175.510 0.066 0.000 1.246 23 N CA -0.454 52.622 53.050 0.043 0.000 0.946 23 N CB 0.949 39.476 38.487 0.066 0.000 1.213 23 N HN 0.286 nan 8.380 nan 0.000 0.578 24 V N 0.898 120.877 119.914 0.108 0.000 2.572 24 V HA 0.025 4.145 4.120 -0.000 0.000 0.291 24 V C -0.191 175.992 176.094 0.148 0.000 1.039 24 V CA -0.366 62.002 62.300 0.112 0.000 1.055 24 V CB -0.607 31.288 31.823 0.121 0.000 0.969 24 V HN 0.617 nan 8.190 nan 0.000 0.482 25 Y N 5.595 125.855 120.300 -0.066 0.000 2.610 25 Y HA 0.013 4.563 4.550 0.001 0.000 0.332 25 Y C 1.398 177.215 175.900 -0.138 0.000 1.201 25 Y CA -0.267 57.766 58.100 -0.112 0.000 1.465 25 Y CB 0.468 38.815 38.460 -0.189 0.000 1.283 25 Y HN 0.798 nan 8.280 nan 0.000 0.563 26 Y N 2.962 122.888 120.300 -0.623 0.000 2.181 26 Y HA -0.262 4.289 4.550 0.001 0.000 0.284 26 Y C 1.540 177.272 175.900 -0.280 0.000 1.179 26 Y CA 1.650 59.401 58.100 -0.581 0.000 1.179 26 Y CB -1.351 36.501 38.460 -1.013 0.000 0.973 26 Y HN 0.386 nan 8.280 nan 0.000 0.519 27 V N 2.063 121.178 119.914 -1.332 0.000 2.392 27 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 27 V C 2.195 178.038 176.094 -0.417 0.000 1.059 27 V CA 2.174 64.016 62.300 -0.764 0.000 1.051 27 V CB -0.818 30.632 31.823 -0.622 0.000 0.658 27 V HN 0.580 nan 8.190 nan 0.000 0.455 28 N N -0.587 117.817 118.700 -0.493 0.000 2.205 28 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 28 N C 1.767 176.621 175.510 -1.093 0.000 1.015 28 N CA 1.710 54.228 53.050 -0.888 0.000 0.862 28 N CB -0.335 37.480 38.487 -1.121 0.000 0.986 28 N HN 0.582 nan 8.380 nan 0.000 0.429 29 Y N 1.004 120.978 120.300 -0.543 0.000 2.224 29 Y HA -0.045 4.506 4.550 0.001 0.000 0.289 29 Y C 2.323 178.213 175.900 -0.017 0.000 1.146 29 Y CA 0.528 58.560 58.100 -0.113 0.000 1.182 29 Y CB -0.119 38.315 38.460 -0.044 0.000 0.983 29 Y HN 0.010 nan 8.280 nan 0.000 0.524 30 L N -0.110 121.136 121.223 0.038 0.000 2.156 30 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 30 L C 2.424 179.234 176.870 -0.100 0.000 1.095 30 L CA 1.503 56.333 54.840 -0.018 0.000 0.770 30 L CB -1.108 40.939 42.059 -0.020 0.000 0.914 30 L HN 0.263 nan 8.230 nan 0.000 0.439 31 R N -0.738 119.641 120.500 -0.203 0.000 2.092 31 R HA -0.201 4.138 4.340 -0.000 0.000 0.231 31 R C 2.200 178.432 176.300 -0.113 0.000 1.119 31 R CA 1.328 57.299 56.100 -0.214 0.000 0.970 31 R CB -0.138 29.959 30.300 -0.337 0.000 0.864 31 R HN 0.268 nan 8.270 nan 0.000 0.440 32 W N 1.608 122.859 121.300 -0.081 0.000 2.392 32 W HA -0.103 4.556 4.660 -0.002 0.000 0.279 32 W C 1.953 178.335 176.519 -0.229 0.000 1.225 32 W CA 0.621 57.907 57.345 -0.099 0.000 1.233 32 W CB -0.625 28.896 29.460 0.102 0.000 1.122 32 W HN 0.356 nan 8.180 nan 0.000 0.561 33 Q N -0.680 119.042 119.800 -0.130 0.000 2.084 33 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 33 Q C 2.567 178.420 176.000 -0.245 0.000 0.978 33 Q CA 1.676 57.089 55.803 -0.651 0.000 0.844 33 Q CB -0.900 27.284 28.738 -0.922 0.000 0.898 33 Q HN 0.263 nan 8.270 nan 0.000 0.426 34 G N 1.032 109.754 108.800 -0.130 0.000 2.402 34 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 34 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 34 G C 1.537 176.407 174.900 -0.049 0.000 1.162 34 G CA 0.747 45.819 45.100 -0.047 0.000 0.777 34 G HN 0.118 nan 8.290 nan 0.000 0.539 35 R N 0.238 120.670 120.500 -0.113 0.000 2.081 35 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 35 R C 2.476 178.580 176.300 -0.327 0.000 1.131 35 R CA 1.614 57.583 56.100 -0.220 0.000 0.960 35 R CB -1.456 28.674 30.300 -0.283 0.000 0.856 35 R HN 0.322 nan 8.270 nan 0.000 0.436 36 C N 1.328 120.424 119.300 -0.341 0.000 2.432 36 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 36 C C 2.830 177.957 174.990 0.229 0.000 1.249 36 C CA 1.412 60.398 59.018 -0.054 0.000 1.725 36 C CB -0.970 26.893 27.740 0.204 0.000 2.028 36 C HN 0.686 nan 8.230 nan 0.000 0.477 37 R N 1.478 122.123 120.500 0.243 0.000 2.096 37 R HA -0.158 4.181 4.340 -0.000 0.000 0.235 37 R C 1.944 178.374 176.300 0.216 0.000 1.127 37 R CA 2.220 58.490 56.100 0.282 0.000 0.968 37 R CB -0.931 29.550 30.300 0.302 0.000 0.861 37 R HN 0.836 nan 8.270 nan 0.000 0.440 38 E N 0.426 120.697 120.200 0.118 0.000 2.158 38 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 38 E C 1.919 178.569 176.600 0.083 0.000 0.982 38 E CA 0.501 56.950 56.400 0.082 0.000 0.823 38 E CB -0.090 29.630 29.700 0.033 0.000 0.766 38 E HN 0.221 nan 8.360 nan 0.000 0.468 39 M N 0.427 120.087 119.600 0.101 0.000 2.319 39 M HA 0.013 4.492 4.480 -0.000 0.000 0.265 39 M C 2.005 178.352 176.300 0.079 0.000 1.068 39 M CA 0.879 56.288 55.300 0.183 0.000 1.118 39 M CB -0.881 31.905 32.600 0.310 0.000 1.395 39 M HN 0.207 nan 8.290 nan 0.000 0.435 40 F N 1.395 121.149 119.950 -0.327 0.000 2.102 40 F HA -0.157 4.371 4.527 0.002 0.000 0.298 40 F C 1.921 177.563 175.800 -0.264 0.000 1.105 40 F CA 1.509 59.044 58.000 -0.776 0.000 1.239 40 F CB -0.504 38.105 39.000 -0.651 0.000 0.991 40 F HN 0.013 nan 8.300 nan 0.000 0.474 41 L N -0.895 120.148 121.223 -0.300 0.000 2.083 41 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 41 L C 2.462 179.185 176.870 -0.244 0.000 1.083 41 L CA 1.802 56.439 54.840 -0.338 0.000 0.752 41 L CB -1.129 40.883 42.059 -0.078 0.000 0.899 41 L HN 0.288 nan 8.230 nan 0.000 0.433 42 Y N 1.063 121.227 120.300 -0.227 0.000 2.181 42 Y HA -0.266 4.283 4.550 -0.001 0.000 0.288 42 Y C 2.411 178.175 175.900 -0.226 0.000 1.146 42 Y CA 1.824 59.825 58.100 -0.165 0.000 1.164 42 Y CB 0.103 38.517 38.460 -0.076 0.000 0.982 42 Y HN 0.206 nan 8.280 nan 0.000 0.515 43 E N -1.833 118.153 120.200 -0.356 0.000 2.250 43 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 43 E C 1.060 177.205 176.600 -0.758 0.000 0.986 43 E CA 0.739 56.792 56.400 -0.579 0.000 0.849 43 E CB 0.103 29.491 29.700 -0.520 0.000 0.797 43 E HN 0.612 nan 8.360 nan 0.000 0.482 44 H N -1.321 117.467 119.070 -0.469 0.000 3.170 44 H HA 0.441 4.997 4.556 -0.000 0.000 0.264 44 H C 0.122 175.143 175.328 -0.512 0.000 1.113 44 H CA 0.444 56.184 56.048 -0.513 0.000 1.194 44 H CB 1.576 30.921 29.762 -0.694 0.000 1.553 44 H HN 0.051 nan 8.280 nan 0.000 0.538 45 A N 1.727 124.297 122.820 -0.418 0.000 3.368 45 A HA 0.260 4.579 4.320 -0.000 0.000 0.211 45 A C -1.889 175.561 177.584 -0.224 0.000 1.004 45 A CA -0.655 51.196 52.037 -0.309 0.000 1.059 45 A CB 0.486 19.267 19.000 -0.364 0.000 1.298 45 A HN -0.075 nan 8.150 nan 0.000 0.613 46 P HA -0.225 nan 4.420 nan 0.000 0.217 46 P C 0.832 178.080 177.300 -0.087 0.000 1.148 46 P CA 1.670 64.686 63.100 -0.140 0.000 0.828 46 P CB 0.315 31.906 31.700 -0.181 0.000 0.783 47 E N 0.018 120.162 120.200 -0.093 0.000 2.118 47 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 47 E C 2.157 178.727 176.600 -0.050 0.000 0.992 47 E CA 0.902 57.264 56.400 -0.063 0.000 0.804 47 E CB -0.991 28.670 29.700 -0.065 0.000 0.741 47 E HN 0.241 nan 8.360 nan 0.000 0.458 48 I N 0.585 121.116 120.570 -0.065 0.000 2.286 48 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 48 I C 2.175 178.280 176.117 -0.019 0.000 1.115 48 I CA 1.168 62.441 61.300 -0.044 0.000 1.392 48 I CB -0.984 36.977 38.000 -0.065 0.000 1.065 48 I HN 0.171 nan 8.210 nan 0.000 0.418 49 L N 0.335 121.547 121.223 -0.019 0.000 2.079 49 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 49 L C 2.211 179.087 176.870 0.010 0.000 1.081 49 L CA 1.318 56.163 54.840 0.009 0.000 0.752 49 L CB -0.690 41.389 42.059 0.033 0.000 0.896 49 L HN 0.238 nan 8.230 nan 0.000 0.433 50 D N 0.028 120.428 120.400 0.000 0.000 2.144 50 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 50 D C 2.077 178.379 176.300 0.004 0.000 0.984 50 D CA 1.121 55.122 54.000 0.002 0.000 0.834 50 D CB -0.070 40.726 40.800 -0.006 0.000 0.955 50 D HN 0.429 nan 8.370 nan 0.000 0.465 51 E N 0.283 120.484 120.200 0.001 0.000 2.106 51 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 51 E C 2.315 178.925 176.600 0.016 0.000 0.984 51 E CA 0.276 56.680 56.400 0.007 0.000 0.806 51 E CB -0.061 29.642 29.700 0.005 0.000 0.750 51 E HN 0.265 nan 8.360 nan 0.000 0.458 52 L N 0.491 121.725 121.223 0.019 0.000 2.265 52 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 52 L C 2.111 178.996 176.870 0.025 0.000 1.117 52 L CA 0.921 55.778 54.840 0.027 0.000 0.782 52 L CB -0.152 41.926 42.059 0.031 0.000 0.914 52 L HN 0.014 nan 8.230 nan 0.000 0.441 53 R N -0.938 119.574 120.500 0.019 0.000 2.317 53 R HA 0.176 4.516 4.340 -0.000 0.000 0.208 53 R C 1.168 177.477 176.300 0.016 0.000 0.914 53 R CA 0.385 56.495 56.100 0.018 0.000 1.060 53 R CB 0.252 30.561 30.300 0.016 0.000 1.015 53 R HN 0.295 nan 8.270 nan 0.000 0.498 54 A N 1.413 124.243 122.820 0.017 0.000 2.899 54 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 54 A C 0.680 178.275 177.584 0.018 0.000 2.128 54 A CA 0.168 52.214 52.037 0.015 0.000 1.768 54 A CB -0.123 18.884 19.000 0.011 0.000 1.238 54 A HN 0.211 nan 8.150 nan 0.000 0.375 55 D N -0.803 119.608 120.400 0.018 0.000 2.392 55 D HA 0.158 4.798 4.640 -0.000 0.000 0.206 55 D C 0.417 176.734 176.300 0.028 0.000 1.046 55 D CA -0.153 53.859 54.000 0.021 0.000 0.865 55 D CB -0.328 40.482 40.800 0.017 0.000 0.969 55 D HN 0.202 nan 8.370 nan 0.000 0.509 56 L N 0.771 122.011 121.223 0.029 0.000 2.380 56 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 56 L C -0.617 176.283 176.870 0.051 0.000 1.138 56 L CA 0.158 55.021 54.840 0.038 0.000 0.832 56 L CB 0.605 42.684 42.059 0.034 0.000 1.124 56 L HN -0.267 nan 8.230 nan 0.000 0.454 57 K N 4.823 125.263 120.400 0.067 0.000 2.378 57 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 57 K C -1.379 175.291 176.600 0.116 0.000 0.931 57 K CA -0.246 56.095 56.287 0.090 0.000 0.794 57 K CB 1.798 34.362 32.500 0.107 0.000 1.181 57 K HN 0.545 nan 8.250 nan 0.000 0.425 58 L N 4.015 125.309 121.223 0.118 0.000 2.277 58 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 58 L C -0.807 176.158 176.870 0.158 0.000 1.028 58 L CA -0.758 54.163 54.840 0.135 0.000 0.835 58 L CB 0.380 42.504 42.059 0.108 0.000 1.215 58 L HN 0.539 nan 8.230 nan 0.000 0.425 59 F N 2.784 122.764 119.950 0.050 0.000 2.404 59 F HA 0.263 4.789 4.527 -0.002 0.000 0.358 59 F C 0.650 176.481 175.800 0.050 0.000 1.120 59 F CA -0.245 57.782 58.000 0.044 0.000 1.144 59 F CB 1.123 40.145 39.000 0.036 0.000 1.133 59 F HN 0.280 nan 8.300 nan 0.000 0.495 60 T N 8.198 122.546 114.554 -0.343 0.000 2.727 60 T HA 0.192 4.541 4.350 -0.000 0.000 0.295 60 T C 1.548 176.127 174.700 -0.202 0.000 0.915 60 T CA -0.181 61.809 62.100 -0.183 0.000 1.066 60 T CB 0.524 69.288 68.868 -0.173 0.000 0.891 60 T HN 0.620 nan 8.240 nan 0.000 0.516 61 L N 2.399 123.676 121.223 0.090 0.000 2.270 61 L HA 0.270 4.610 4.340 -0.000 0.000 0.210 61 L C 1.153 178.078 176.870 0.091 0.000 1.104 61 L CA 0.831 55.786 54.840 0.191 0.000 0.804 61 L CB 0.051 42.237 42.059 0.212 0.000 0.937 61 L HN 0.475 nan 8.230 nan 0.000 0.450 62 K N -0.295 120.136 120.400 0.053 0.000 2.569 62 K HA 0.626 4.946 4.320 -0.000 0.000 0.259 62 K C -1.967 174.656 176.600 0.038 0.000 0.932 62 K CA -0.452 55.860 56.287 0.041 0.000 0.833 62 K CB 2.114 34.645 32.500 0.052 0.000 1.340 62 K HN -0.123 nan 8.250 nan 0.000 0.429 63 A N 3.264 126.099 122.820 0.026 0.000 2.398 63 A HA 0.671 4.991 4.320 -0.000 0.000 0.301 63 A C -1.515 176.084 177.584 0.025 0.000 1.041 63 A CA -0.583 51.472 52.037 0.030 0.000 0.711 63 A CB 1.251 20.253 19.000 0.003 0.000 1.240 63 A HN 0.820 nan 8.150 nan 0.000 0.420 64 E N -0.104 120.113 120.200 0.029 0.000 2.412 64 E HA 0.665 5.014 4.350 -0.000 0.000 0.279 64 E C -1.585 174.986 176.600 -0.048 0.000 0.984 64 E CA -0.821 55.576 56.400 -0.004 0.000 0.788 64 E CB 1.829 31.526 29.700 -0.006 0.000 1.277 64 E HN 0.893 nan 8.360 nan 0.000 0.455 65 C N 1.178 120.376 119.300 -0.169 0.000 2.891 65 C HA 0.501 4.961 4.460 -0.000 0.000 0.342 65 C C -1.424 173.097 174.990 -0.782 0.000 1.126 65 C CA -0.205 58.543 59.018 -0.451 0.000 1.322 65 C CB 1.418 28.822 27.740 -0.561 0.000 1.763 65 C HN 0.937 nan 8.230 nan 0.000 0.491 66 E N 3.134 122.801 120.200 -0.889 0.000 2.183 66 E HA 0.698 5.047 4.350 -0.000 0.000 0.271 66 E C -1.554 174.172 176.600 -1.457 0.000 0.919 66 E CA -0.401 55.470 56.400 -0.881 0.000 0.781 66 E CB 0.991 30.402 29.700 -0.483 0.000 1.140 66 E HN 0.543 nan 8.360 nan 0.000 0.402 67 F N 3.756 123.258 119.950 -0.748 0.000 2.458 67 F HA 0.386 4.914 4.527 0.001 0.000 0.336 67 F C 0.198 175.653 175.800 -0.576 0.000 1.114 67 F CA -0.660 56.881 58.000 -0.764 0.000 0.987 67 F CB 0.902 39.565 39.000 -0.562 0.000 1.130 67 F HN 0.531 nan 8.300 nan 0.000 0.458 68 F N 0.819 120.785 119.950 0.027 0.000 2.680 68 F HA 0.576 5.101 4.527 -0.003 0.000 0.290 68 F C 1.052 176.876 175.800 0.040 0.000 1.114 68 F CA 0.093 58.108 58.000 0.024 0.000 1.333 68 F CB 0.400 39.406 39.000 0.010 0.000 1.091 68 F HN 0.549 nan 8.300 nan 0.000 0.606 69 A N 0.057 122.998 122.820 0.202 0.000 2.593 69 A HA 0.665 4.985 4.320 -0.000 0.000 0.304 69 A C -1.285 176.378 177.584 0.132 0.000 1.233 69 A CA -0.764 51.364 52.037 0.151 0.000 0.661 69 A CB 0.896 19.992 19.000 0.160 0.000 1.338 69 A HN 0.075 nan 8.150 nan 0.000 0.495 70 E N -0.496 119.782 120.200 0.130 0.000 2.235 70 E HA 0.705 5.054 4.350 -0.000 0.000 0.265 70 E C -1.409 175.300 176.600 0.182 0.000 0.940 70 E CA -0.600 55.889 56.400 0.148 0.000 0.819 70 E CB 2.143 31.899 29.700 0.093 0.000 1.206 70 E HN 0.443 nan 8.360 nan 0.000 0.409 71 L N 1.043 122.397 121.223 0.219 0.000 2.354 71 L HA 0.761 5.101 4.340 -0.000 0.000 0.269 71 L C -0.675 176.259 176.870 0.106 0.000 1.005 71 L CA -0.776 54.172 54.840 0.181 0.000 0.819 71 L CB 1.862 44.067 42.059 0.243 0.000 1.311 71 L HN 0.642 nan 8.230 nan 0.000 0.423 72 A N 3.512 126.361 122.820 0.048 0.000 2.386 72 A HA 0.912 5.231 4.320 -0.000 0.000 0.308 72 A C -2.697 174.827 177.584 -0.099 0.000 1.128 72 A CA -1.721 50.300 52.037 -0.027 0.000 0.789 72 A CB 1.460 20.443 19.000 -0.028 0.000 1.325 72 A HN 0.398 nan 8.150 nan 0.000 0.437 73 P HA 0.124 nan 4.420 nan 0.000 0.267 73 P C -0.213 176.922 177.300 -0.276 0.000 1.200 73 P CA 0.760 63.550 63.100 -0.518 0.000 0.772 73 P CB 0.087 31.052 31.700 -1.225 0.000 0.855 74 F N -2.065 117.756 119.950 -0.216 0.000 2.656 74 F HA -0.188 4.339 4.527 -0.001 0.000 0.381 74 F C 0.601 176.340 175.800 -0.102 0.000 0.603 74 F CA 0.502 58.426 58.000 -0.125 0.000 1.335 74 F CB -2.598 36.359 39.000 -0.071 0.000 1.836 74 F HN 0.276 nan 8.300 nan 0.000 0.290 75 D N 1.343 121.789 120.400 0.077 0.000 2.399 75 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 75 D C 0.824 177.103 176.300 -0.034 0.000 1.133 75 D CA 0.144 54.159 54.000 0.025 0.000 0.890 75 D CB 0.491 41.306 40.800 0.025 0.000 1.201 75 D HN 0.128 nan 8.370 nan 0.000 0.432 76 R N 1.443 121.914 120.500 -0.049 0.000 2.229 76 R HA 0.364 4.704 4.340 -0.000 0.000 0.328 76 R C -0.512 175.724 176.300 -0.107 0.000 1.009 76 R CA -0.853 55.187 56.100 -0.101 0.000 0.864 76 R CB 0.926 31.175 30.300 -0.085 0.000 1.085 76 R HN 0.245 nan 8.270 nan 0.000 0.453 77 L N 2.330 123.446 121.223 -0.178 0.000 2.325 77 L HA 0.650 4.989 4.340 -0.000 0.000 0.278 77 L C -1.019 175.722 176.870 -0.216 0.000 1.023 77 L CA -0.206 54.520 54.840 -0.190 0.000 0.811 77 L CB 1.851 43.706 42.059 -0.340 0.000 1.249 77 L HN 0.701 nan 8.230 nan 0.000 0.431 78 A N 4.957 127.695 122.820 -0.136 0.000 2.332 78 A HA 0.711 5.030 4.320 -0.000 0.000 0.300 78 A C -1.387 176.139 177.584 -0.096 0.000 1.153 78 A CA -0.519 51.437 52.037 -0.135 0.000 0.764 78 A CB 1.231 20.173 19.000 -0.097 0.000 1.174 78 A HN 0.494 nan 8.150 nan 0.000 0.467 79 V N 3.947 123.813 119.914 -0.080 0.000 2.328 79 V HA 0.371 4.491 4.120 -0.000 0.000 0.278 79 V C 0.183 176.265 176.094 -0.021 0.000 1.021 79 V CA -0.370 61.889 62.300 -0.067 0.000 0.838 79 V CB 1.011 32.870 31.823 0.060 0.000 0.999 79 V HN 0.883 nan 8.190 nan 0.000 0.447 80 R N 4.826 125.253 120.500 -0.121 0.000 2.255 80 R HA 0.580 4.920 4.340 -0.000 0.000 0.326 80 R C -0.396 175.818 176.300 -0.143 0.000 0.986 80 R CA -0.371 55.630 56.100 -0.165 0.000 0.847 80 R CB 1.667 31.664 30.300 -0.506 0.000 1.111 80 R HN 0.665 nan 8.270 nan 0.000 0.452 81 M N 3.418 122.966 119.600 -0.087 0.000 2.238 81 M HA 0.396 4.876 4.480 -0.000 0.000 0.350 81 M C -0.800 175.257 176.300 -0.405 0.000 1.138 81 M CA -0.276 54.832 55.300 -0.320 0.000 1.040 81 M CB 1.007 33.485 32.600 -0.203 0.000 1.639 81 M HN 0.482 nan 8.290 nan 0.000 0.451 82 R N 3.004 123.219 120.500 -0.474 0.000 2.807 82 R HA 0.551 4.891 4.340 -0.000 0.000 0.276 82 R C -1.576 174.484 176.300 -0.401 0.000 0.979 82 R CA -1.071 54.778 56.100 -0.419 0.000 0.928 82 R CB 2.038 32.175 30.300 -0.272 0.000 1.191 82 R HN 0.629 nan 8.270 nan 0.000 0.471 83 L N 2.975 123.999 121.223 -0.331 0.000 2.268 83 L HA 0.168 4.508 4.340 -0.000 0.000 0.289 83 L C 0.399 177.126 176.870 -0.237 0.000 1.064 83 L CA 0.308 54.927 54.840 -0.368 0.000 0.824 83 L CB 1.307 43.097 42.059 -0.447 0.000 1.202 83 L HN 0.563 nan 8.230 nan 0.000 0.433 84 V N 3.466 123.251 119.914 -0.215 0.000 2.407 84 V HA 0.099 4.219 4.120 -0.000 0.000 0.245 84 V C 0.798 176.828 176.094 -0.108 0.000 1.041 84 V CA 1.037 63.255 62.300 -0.137 0.000 1.040 84 V CB -0.374 31.381 31.823 -0.112 0.000 0.671 84 V HN 0.862 nan 8.190 nan 0.000 0.455 85 E N -0.724 119.403 120.200 -0.122 0.000 2.375 85 E HA 0.502 4.852 4.350 -0.000 0.000 0.280 85 E C -2.106 174.436 176.600 -0.096 0.000 0.972 85 E CA -0.686 55.663 56.400 -0.085 0.000 0.782 85 E CB 2.218 31.889 29.700 -0.048 0.000 1.229 85 E HN 0.068 nan 8.360 nan 0.000 0.439 86 L N 3.670 124.855 121.223 -0.064 0.000 2.446 86 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 86 L C -0.509 176.362 176.870 0.001 0.000 0.975 86 L CA -0.018 54.800 54.840 -0.037 0.000 0.848 86 L CB 1.505 43.540 42.059 -0.040 0.000 1.225 86 L HN 0.753 nan 8.230 nan 0.000 0.410 87 T N 0.047 114.611 114.554 0.017 0.000 2.893 87 T HA 0.283 4.633 4.350 -0.000 0.000 0.281 87 T C 0.736 175.457 174.700 0.036 0.000 1.027 87 T CA 0.061 62.175 62.100 0.023 0.000 0.953 87 T CB 0.656 69.537 68.868 0.021 0.000 1.434 87 T HN 0.637 nan 8.240 nan 0.000 0.597 88 Q N 0.053 119.872 119.800 0.032 0.000 2.119 88 Q HA -0.067 4.272 4.340 -0.000 0.000 0.201 88 Q C 1.776 177.802 176.000 0.044 0.000 0.972 88 Q CA 1.919 57.743 55.803 0.035 0.000 0.847 88 Q CB -0.215 28.539 28.738 0.026 0.000 0.903 88 Q HN 0.939 nan 8.270 nan 0.000 0.433 89 T N -3.832 110.748 114.554 0.044 0.000 3.058 89 T HA 0.275 4.625 4.350 -0.000 0.000 0.278 89 T C 0.218 174.957 174.700 0.066 0.000 0.974 89 T CA -0.470 61.661 62.100 0.051 0.000 0.893 89 T CB 0.572 69.462 68.868 0.038 0.000 1.138 89 T HN 0.061 nan 8.240 nan 0.000 0.529 90 Q N 1.118 120.956 119.800 0.063 0.000 2.484 90 Q HA 0.768 5.108 4.340 -0.000 0.000 0.285 90 Q C -1.062 174.976 176.000 0.063 0.000 1.097 90 Q CA -1.092 54.754 55.803 0.071 0.000 0.802 90 Q CB 2.852 31.626 28.738 0.060 0.000 1.444 90 Q HN 0.555 nan 8.270 nan 0.000 0.429 91 M N -0.950 118.688 119.600 0.063 0.000 2.484 91 M HA 0.644 5.124 4.480 -0.000 0.000 0.289 91 M C -1.577 174.723 176.300 0.000 0.000 1.206 91 M CA -0.821 54.490 55.300 0.018 0.000 0.892 91 M CB 2.786 35.418 32.600 0.054 0.000 1.712 91 M HN 0.562 nan 8.290 nan 0.000 0.462 92 E N 2.907 123.072 120.200 -0.059 0.000 2.199 92 E HA 0.704 5.053 4.350 -0.000 0.000 0.265 92 E C -2.052 174.469 176.600 -0.131 0.000 0.882 92 E CA -0.648 55.721 56.400 -0.051 0.000 0.759 92 E CB 1.879 31.556 29.700 -0.040 0.000 1.148 92 E HN 0.819 nan 8.360 nan 0.000 0.412 93 L N 3.272 124.422 121.223 -0.122 0.000 2.329 93 L HA 0.696 5.035 4.340 -0.000 0.000 0.279 93 L C 0.430 177.081 176.870 -0.366 0.000 1.014 93 L CA -1.057 53.595 54.840 -0.312 0.000 0.814 93 L CB 2.016 43.865 42.059 -0.349 0.000 1.257 93 L HN 0.624 nan 8.230 nan 0.000 0.424 94 G N 1.495 109.999 108.800 -0.493 0.000 2.388 94 G HA2 0.717 4.677 3.960 -0.000 0.000 0.330 94 G HA3 0.717 4.677 3.960 -0.000 0.000 0.330 94 G C -1.388 173.169 174.900 -0.572 0.000 1.142 94 G CA -0.255 44.644 45.100 -0.336 0.000 0.908 94 G HN 0.303 nan 8.290 nan 0.000 0.473 95 F N 0.723 120.635 119.950 -0.063 0.000 2.507 95 F HA 0.352 4.878 4.527 -0.002 0.000 0.328 95 F C -0.592 175.117 175.800 -0.152 0.000 1.136 95 F CA -0.911 56.991 58.000 -0.163 0.000 0.930 95 F CB 2.654 41.523 39.000 -0.219 0.000 1.166 95 F HN 0.192 nan 8.300 nan 0.000 0.436 96 D N 2.405 122.775 120.400 -0.051 0.000 2.217 96 D HA 0.273 4.913 4.640 -0.000 0.000 0.243 96 D C -1.112 175.169 176.300 -0.032 0.000 1.054 96 D CA -0.243 53.774 54.000 0.029 0.000 0.838 96 D CB 1.273 42.048 40.800 -0.041 0.000 1.162 96 D HN 0.346 nan 8.370 nan 0.000 0.472 97 Y N 1.942 122.322 120.300 0.135 0.000 2.369 97 Y HA 0.345 4.894 4.550 -0.002 0.000 0.337 97 Y C -0.108 175.861 175.900 0.114 0.000 0.961 97 Y CA -0.949 57.242 58.100 0.152 0.000 1.186 97 Y CB 1.139 39.766 38.460 0.278 0.000 1.139 97 Y HN 0.044 nan 8.280 nan 0.000 0.494 98 L N 4.183 125.503 121.223 0.162 0.000 2.322 98 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 98 L C -0.016 176.898 176.870 0.072 0.000 1.014 98 L CA -0.807 54.092 54.840 0.097 0.000 0.815 98 L CB 1.861 43.928 42.059 0.014 0.000 1.247 98 L HN 0.648 nan 8.230 nan 0.000 0.421 99 R N 3.919 124.468 120.500 0.082 0.000 2.205 99 R HA 0.437 4.776 4.340 -0.000 0.000 0.342 99 R C -0.902 175.413 176.300 0.025 0.000 1.058 99 R CA -0.553 55.579 56.100 0.055 0.000 0.904 99 R CB 0.425 30.773 30.300 0.079 0.000 1.089 99 R HN 0.574 nan 8.270 nan 0.000 0.471 100 L N 5.118 126.339 121.223 -0.004 0.000 2.369 100 L HA 0.383 4.723 4.340 -0.000 0.000 0.279 100 L C 0.863 177.729 176.870 -0.006 0.000 1.108 100 L CA -0.060 54.773 54.840 -0.012 0.000 0.852 100 L CB 1.171 43.211 42.059 -0.032 0.000 1.169 100 L HN 0.901 nan 8.230 nan 0.000 0.452 101 G N 1.299 110.099 108.800 0.001 0.000 2.933 101 G HA2 0.374 4.334 3.960 -0.000 0.000 0.203 101 G HA3 0.374 4.334 3.960 -0.000 0.000 0.203 101 G C 0.664 175.566 174.900 0.004 0.000 1.170 101 G CA 0.174 45.276 45.100 0.004 0.000 0.880 101 G HN 0.514 nan 8.290 nan 0.000 0.573 102 G N -0.792 108.012 108.800 0.007 0.000 2.446 102 G HA2 0.086 4.046 3.960 -0.000 0.000 0.217 102 G HA3 0.086 4.046 3.960 -0.000 0.000 0.217 102 G C 0.360 175.263 174.900 0.006 0.000 1.168 102 G CA 1.682 46.786 45.100 0.006 0.000 0.771 102 G HN 0.536 nan 8.290 nan 0.000 0.551 103 D N -0.275 120.131 120.400 0.009 0.000 2.575 103 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 103 D C -1.408 174.899 176.300 0.012 0.000 1.075 103 D CA -0.627 53.378 54.000 0.009 0.000 0.860 103 D CB 1.923 42.729 40.800 0.010 0.000 1.475 103 D HN -0.096 nan 8.370 nan 0.000 0.474 104 D N 1.472 121.878 120.400 0.010 0.000 2.255 104 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 104 D C -0.320 175.995 176.300 0.025 0.000 1.078 104 D CA -0.273 53.736 54.000 0.014 0.000 0.896 104 D CB 1.646 42.448 40.800 0.004 0.000 1.194 104 D HN 0.155 nan 8.370 nan 0.000 0.429 105 L N 2.348 123.598 121.223 0.045 0.000 2.385 105 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 105 L C -1.437 175.495 176.870 0.104 0.000 0.990 105 L CA -0.930 53.949 54.840 0.065 0.000 0.821 105 L CB 1.768 43.872 42.059 0.075 0.000 1.279 105 L HN 0.206 nan 8.230 nan 0.000 0.412 106 L N 6.245 127.537 121.223 0.115 0.000 2.363 106 L HA 0.260 4.599 4.340 -0.000 0.000 0.286 106 L C 0.848 177.900 176.870 0.305 0.000 1.106 106 L CA 0.317 55.273 54.840 0.193 0.000 0.859 106 L CB 0.926 43.079 42.059 0.157 0.000 1.223 106 L HN 0.658 nan 8.230 nan 0.000 0.446 107 V N 2.521 122.614 119.914 0.297 0.000 3.052 107 V HA 0.607 4.727 4.120 -0.000 0.000 0.254 107 V C 0.794 176.973 176.094 0.141 0.000 1.100 107 V CA 0.798 63.264 62.300 0.276 0.000 1.112 107 V CB -0.901 31.096 31.823 0.289 0.000 0.738 107 V HN 0.853 nan 8.190 nan 0.000 0.469 108 A N -0.007 122.885 122.820 0.120 0.000 2.586 108 A HA 0.859 5.179 4.320 -0.000 0.000 0.290 108 A C -0.721 176.893 177.584 0.050 0.000 1.086 108 A CA -0.758 51.056 52.037 -0.371 0.000 0.665 108 A CB 1.567 20.081 19.000 -0.809 0.000 1.279 108 A HN 0.442 nan 8.150 nan 0.000 0.423 109 R N 0.005 120.399 120.500 -0.177 0.000 2.535 109 R HA 0.592 4.932 4.340 -0.000 0.000 0.274 109 R C -0.361 175.979 176.300 0.068 0.000 1.090 109 R CA 0.266 56.472 56.100 0.176 0.000 0.930 109 R CB 1.819 32.276 30.300 0.262 0.000 1.223 109 R HN 1.629 nan 8.270 nan 0.000 0.441 110 G N 2.054 111.034 108.800 0.301 0.000 2.949 110 G HA2 0.673 4.633 3.960 -0.000 0.000 0.285 110 G HA3 0.673 4.633 3.960 -0.000 0.000 0.285 110 G C -1.642 173.442 174.900 0.306 0.000 1.395 110 G CA -0.766 44.472 45.100 0.230 0.000 0.901 110 G HN 0.550 nan 8.290 nan 0.000 0.519 111 R N -0.760 119.900 120.500 0.268 0.000 2.663 111 R HA 0.489 4.828 4.340 -0.000 0.000 0.267 111 R C -1.658 174.788 176.300 0.242 0.000 1.038 111 R CA -0.541 55.712 56.100 0.256 0.000 0.886 111 R CB 1.816 32.181 30.300 0.110 0.000 1.249 111 R HN 0.575 nan 8.270 nan 0.000 0.463 112 Q N 1.875 121.828 119.800 0.255 0.000 2.389 112 Q HA 0.432 4.772 4.340 -0.000 0.000 0.277 112 Q C -1.430 174.642 176.000 0.121 0.000 1.082 112 Q CA -1.139 54.782 55.803 0.196 0.000 0.810 112 Q CB 3.008 31.917 28.738 0.285 0.000 1.374 112 Q HN 0.353 nan 8.270 nan 0.000 0.422 113 R N 2.032 122.590 120.500 0.095 0.000 2.437 113 R HA 0.613 4.952 4.340 -0.000 0.000 0.310 113 R C -1.631 174.730 176.300 0.102 0.000 0.955 113 R CA -0.093 56.056 56.100 0.082 0.000 0.851 113 R CB 0.787 31.131 30.300 0.073 0.000 1.161 113 R HN 0.591 nan 8.270 nan 0.000 0.446 114 I N 2.842 123.478 120.570 0.110 0.000 2.608 114 I HA 0.650 4.820 4.170 -0.000 0.000 0.295 114 I C -0.556 175.650 176.117 0.149 0.000 1.049 114 I CA -1.201 60.181 61.300 0.138 0.000 1.063 114 I CB 2.363 40.447 38.000 0.140 0.000 1.248 114 I HN 0.730 nan 8.210 nan 0.000 0.424 115 A N 4.353 127.288 122.820 0.191 0.000 2.342 115 A HA 0.662 4.982 4.320 -0.000 0.000 0.323 115 A C -0.903 176.773 177.584 0.154 0.000 1.125 115 A CA -0.410 51.722 52.037 0.157 0.000 0.785 115 A CB 1.100 20.189 19.000 0.147 0.000 1.221 115 A HN 0.789 nan 8.150 nan 0.000 0.463 116 C N 3.691 123.058 119.300 0.111 0.000 2.347 116 C HA 0.719 5.179 4.460 -0.000 0.000 0.353 116 C C 0.147 175.179 174.990 0.071 0.000 1.273 116 C CA -0.515 58.562 59.018 0.098 0.000 1.861 116 C CB -0.585 27.207 27.740 0.086 0.000 2.420 116 C HN 0.777 nan 8.230 nan 0.000 0.542 117 M N 2.907 122.550 119.600 0.073 0.000 2.619 117 M HA 0.610 5.089 4.480 -0.000 0.000 0.297 117 M C -0.424 175.902 176.300 0.042 0.000 1.229 117 M CA -0.503 54.823 55.300 0.043 0.000 0.860 117 M CB 1.907 34.529 32.600 0.037 0.000 1.741 117 M HN 0.660 nan 8.290 nan 0.000 0.462 118 R N -0.554 119.962 120.500 0.026 0.000 2.725 118 R HA 0.801 5.141 4.340 -0.000 0.000 0.277 118 R C -0.491 175.820 176.300 0.017 0.000 0.987 118 R CA -0.166 55.948 56.100 0.024 0.000 0.901 118 R CB 2.615 32.927 30.300 0.020 0.000 1.207 118 R HN 1.016 nan 8.270 nan 0.000 0.463 119 G N 2.456 111.268 108.800 0.019 0.000 2.408 119 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.682 119 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.682 119 G C -3.083 171.828 174.900 0.018 0.000 1.303 119 G CA -1.133 43.976 45.100 0.014 0.000 0.966 119 G HN 0.416 nan 8.290 nan 0.000 0.560 120 P HA 0.298 nan 4.420 nan 0.000 0.277 120 P C -0.206 177.105 177.300 0.019 0.000 1.240 120 P CA -0.526 62.585 63.100 0.017 0.000 0.798 120 P CB 0.614 32.321 31.700 0.013 0.000 0.979 121 N N 0.453 119.167 118.700 0.025 0.000 2.357 121 N HA 0.260 5.000 4.740 -0.000 0.000 0.257 121 N C 1.588 177.111 175.510 0.020 0.000 1.250 121 N CA 1.931 54.999 53.050 0.029 0.000 0.862 121 N CB -0.488 38.019 38.487 0.032 0.000 1.066 121 N HN 0.792 nan 8.380 nan 0.000 0.468 122 G N 1.544 110.355 108.800 0.018 0.000 2.241 122 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 122 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 122 G C 0.527 175.428 174.900 0.001 0.000 0.998 122 G CA 0.003 45.109 45.100 0.010 0.000 0.621 122 G HN 0.612 nan 8.290 nan 0.000 0.519 123 R N 1.278 121.779 120.500 0.002 0.000 2.647 123 R HA 0.376 4.716 4.340 -0.000 0.000 0.295 123 R C 0.331 176.629 176.300 -0.004 0.000 1.267 123 R CA 0.520 56.619 56.100 -0.003 0.000 1.386 123 R CB 0.353 30.654 30.300 0.000 0.000 1.309 123 R HN 0.450 nan 8.270 nan 0.000 0.692 124 T N -2.095 112.453 114.554 -0.011 0.000 2.909 124 T HA 0.453 4.803 4.350 -0.000 0.000 0.286 124 T C 0.029 174.715 174.700 -0.024 0.000 1.002 124 T CA -0.685 61.409 62.100 -0.011 0.000 1.074 124 T CB 2.205 71.066 68.868 -0.012 0.000 0.984 124 T HN -0.038 nan 8.240 nan 0.000 0.495 125 E N 2.146 122.337 120.200 -0.015 0.000 2.288 125 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 125 E C -2.711 173.881 176.600 -0.013 0.000 0.885 125 E CA -2.469 53.921 56.400 -0.018 0.000 0.767 125 E CB 2.107 31.802 29.700 -0.008 0.000 1.220 125 E HN 0.521 nan 8.360 nan 0.000 0.427 126 P HA 0.113 nan 4.420 nan 0.000 0.271 126 P C -0.271 177.033 177.300 0.007 0.000 1.216 126 P CA -0.219 62.877 63.100 -0.006 0.000 0.776 126 P CB 0.925 32.618 31.700 -0.013 0.000 0.881 127 V N 0.365 120.290 119.914 0.019 0.000 3.130 127 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 127 V C 0.055 176.168 176.094 0.031 0.000 1.158 127 V CA -1.532 60.782 62.300 0.022 0.000 1.029 127 V CB 1.842 33.679 31.823 0.024 0.000 1.057 127 V HN 0.354 nan 8.190 nan 0.000 0.436 128 R N 0.708 121.226 120.500 0.030 0.000 2.694 128 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 128 R C -0.481 175.848 176.300 0.049 0.000 1.061 128 R CA -0.390 55.732 56.100 0.037 0.000 1.133 128 R CB 0.974 31.293 30.300 0.031 0.000 1.020 128 R HN 0.676 nan 8.270 nan 0.000 0.475 129 V N 4.735 124.688 119.914 0.064 0.000 2.540 129 V HA 0.014 4.134 4.120 -0.000 0.000 0.297 129 V C -1.824 174.307 176.094 0.063 0.000 1.024 129 V CA -1.009 61.341 62.300 0.084 0.000 1.105 129 V CB 0.398 32.296 31.823 0.125 0.000 0.938 129 V HN 0.668 nan 8.190 nan 0.000 0.482 130 P HA -0.021 nan 4.420 nan 0.000 0.263 130 P C 0.700 178.008 177.300 0.015 0.000 1.175 130 P CA 0.576 63.690 63.100 0.023 0.000 0.761 130 P CB 0.580 32.286 31.700 0.010 0.000 0.794 131 A N 4.431 127.255 122.820 0.007 0.000 1.917 131 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 131 A C 2.350 179.923 177.584 -0.019 0.000 1.182 131 A CA 2.265 54.303 52.037 0.002 0.000 0.633 131 A CB -1.700 17.298 19.000 -0.002 0.000 0.819 131 A HN 0.639 nan 8.150 nan 0.000 0.448 132 G N -0.496 108.281 108.800 -0.037 0.000 2.422 132 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 132 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 132 G C 1.459 176.293 174.900 -0.110 0.000 1.146 132 G CA 1.214 46.273 45.100 -0.069 0.000 0.769 132 G HN 0.487 nan 8.290 nan 0.000 0.547 133 L N 0.846 122.003 121.223 -0.111 0.000 2.056 133 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 133 L C 2.927 179.678 176.870 -0.198 0.000 1.078 133 L CA 1.273 55.983 54.840 -0.217 0.000 0.749 133 L CB -0.627 41.348 42.059 -0.139 0.000 0.901 133 L HN 0.079 nan 8.230 nan 0.000 0.433 134 V N 0.146 120.061 119.914 0.001 0.000 2.287 134 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 134 V C 2.760 178.894 176.094 0.067 0.000 1.053 134 V CA 2.171 64.543 62.300 0.121 0.000 1.027 134 V CB -0.701 31.178 31.823 0.094 0.000 0.646 134 V HN 0.463 nan 8.190 nan 0.000 0.447 135 R N -0.056 120.437 120.500 -0.012 0.000 2.096 135 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 135 R C 2.357 178.612 176.300 -0.075 0.000 1.127 135 R CA 1.418 57.497 56.100 -0.035 0.000 0.968 135 R CB -0.544 29.727 30.300 -0.049 0.000 0.861 135 R HN 0.543 nan 8.270 nan 0.000 0.440 136 A N 0.129 122.866 122.820 -0.139 0.000 2.067 136 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 136 A C 1.695 179.205 177.584 -0.123 0.000 1.158 136 A CA 0.855 52.780 52.037 -0.185 0.000 0.661 136 A CB -0.464 18.362 19.000 -0.290 0.000 0.801 136 A HN 0.278 nan 8.150 nan 0.000 0.452 137 F N -0.589 119.333 119.950 -0.046 0.000 2.780 137 F HA 0.094 4.622 4.527 0.002 0.000 0.299 137 F C 2.490 178.172 175.800 -0.197 0.000 1.146 137 F CA -0.082 57.845 58.000 -0.122 0.000 1.428 137 F CB 0.101 39.113 39.000 0.020 0.000 1.115 137 F HN 0.319 nan 8.300 nan 0.000 0.583 138 A N 1.976 124.795 122.820 -0.002 0.000 1.896 138 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 138 A C -0.101 177.445 177.584 -0.064 0.000 1.206 138 A CA 1.939 53.958 52.037 -0.030 0.000 0.647 138 A CB -2.136 16.834 19.000 -0.050 0.000 0.828 138 A HN 0.209 nan 8.150 nan 0.000 0.455 139 P HA -0.081 nan 4.420 nan 0.000 0.225 139 P C 0.472 177.867 177.300 0.159 0.000 1.148 139 P CA 0.812 63.853 63.100 -0.099 0.000 0.779 139 P CB -0.139 31.433 31.700 -0.213 0.000 0.780 140 F N -0.447 119.523 119.950 0.033 0.000 2.721 140 F HA 0.272 4.799 4.527 -0.000 0.000 0.301 140 F C 1.491 177.260 175.800 -0.052 0.000 1.096 140 F CA -1.135 56.854 58.000 -0.018 0.000 1.308 140 F CB -0.824 38.148 39.000 -0.047 0.000 1.086 140 F HN -0.262 nan 8.300 nan 0.000 0.587 141 R N 0.856 121.431 120.500 0.125 0.000 2.491 141 R HA 0.107 4.446 4.340 -0.000 0.000 0.283 141 R C 1.610 177.932 176.300 0.036 0.000 1.072 141 R CA 0.594 56.722 56.100 0.048 0.000 1.048 141 R CB 0.870 31.192 30.300 0.037 0.000 0.983 141 R HN 0.196 nan 8.270 nan 0.000 0.450 142 S N 1.904 117.610 115.700 0.011 0.000 2.371 142 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 142 S C 1.771 176.377 174.600 0.009 0.000 1.029 142 S CA 0.733 58.938 58.200 0.008 0.000 0.978 142 S CB 0.045 63.241 63.200 -0.007 0.000 0.833 142 S HN 0.680 nan 8.310 nan 0.000 0.466 143 A N 1.579 124.403 122.820 0.007 0.000 1.862 143 A HA 0.585 4.905 4.320 -0.000 0.000 0.211 143 A C 1.378 178.969 177.584 0.012 0.000 1.220 143 A CA 1.587 53.629 52.037 0.008 0.000 0.616 143 A CB -0.958 18.045 19.000 0.005 0.000 0.878 143 A HN 1.072 nan 8.150 nan 0.000 0.453 144 T N 0.000 114.563 114.554 0.016 0.000 3.816 144 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 144 T CA 0.000 nan 62.100 nan 0.000 1.349 144 T CB 0.000 nan 68.868 nan 0.000 0.612 144 T HN 0.000 nan 8.240 nan 0.000 0.658