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 2ph3_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKALITGASR GIGRAIALRL AEDGFALAIH YGQNREKAEE VAEEARRRGS DATA SEQUENCE PLVAVLGANL LEAEAATALV HQAAEVLGGL DTLVNNAGIT RDTLLVRMKD DATA SEQUENCE EDWEAVLEAN LSAVFRTTRE AVKLMMKARF GRIVNITSVV GILGNPXXAN DATA SEQUENCE YVASKAGLIG FTRAVAKEYA QRGITVNAVX XXXIETEMTE RLPQEVKEAY DATA SEQUENCE LKQIPAGRFG RPEEVAEAVA FLVSEKAGYI TGQTLCVDGG LTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.131 176.300 -0.281 0.000 0.893 2 R CA 0.000 55.793 56.100 -0.512 0.000 0.921 2 R CB 0.000 29.485 30.300 -1.359 0.000 0.687 3 K N 1.482 121.833 120.400 -0.082 0.000 2.578 3 K HA 0.749 5.069 4.320 0.000 0.000 0.250 3 K C -1.076 175.615 176.600 0.152 0.000 0.955 3 K CA -0.724 55.596 56.287 0.056 0.000 0.825 3 K CB 2.828 35.342 32.500 0.023 0.000 1.151 3 K HN 0.654 nan 8.250 nan 0.000 0.432 4 A N 2.908 125.858 122.820 0.218 0.000 2.371 4 A HA 0.609 4.929 4.320 0.000 0.000 0.311 4 A C -1.474 176.171 177.584 0.101 0.000 1.068 4 A CA -0.760 51.393 52.037 0.194 0.000 0.744 4 A CB 1.141 20.302 19.000 0.269 0.000 1.239 4 A HN 0.612 nan 8.150 nan 0.000 0.435 5 L N 3.263 124.518 121.223 0.053 0.000 2.272 5 L HA 0.683 5.023 4.340 0.000 0.000 0.289 5 L C -1.015 175.865 176.870 0.018 0.000 1.032 5 L CA -0.155 54.702 54.840 0.027 0.000 0.810 5 L CB 0.444 42.495 42.059 -0.014 0.000 1.205 5 L HN 0.539 nan 8.230 nan 0.000 0.422 6 I N 4.602 125.193 120.570 0.036 0.000 2.355 6 I HA 0.316 4.486 4.170 0.000 0.000 0.288 6 I C 0.299 176.458 176.117 0.070 0.000 0.999 6 I CA -0.593 60.727 61.300 0.032 0.000 1.163 6 I CB 1.774 39.791 38.000 0.030 0.000 1.316 6 I HN 0.692 nan 8.210 nan 0.000 0.454 7 T N 1.731 116.306 114.554 0.035 0.000 2.897 7 T HA 0.445 4.795 4.350 0.000 0.000 0.294 7 T C 1.003 175.822 174.700 0.198 0.000 1.004 7 T CA 0.048 62.195 62.100 0.079 0.000 1.106 7 T CB 1.423 70.215 68.868 -0.127 0.000 0.949 7 T HN 1.071 nan 8.240 nan 0.000 0.520 8 G N 1.440 110.500 108.800 0.433 0.000 2.338 8 G HA2 -0.004 3.956 3.960 0.000 0.000 0.296 8 G HA3 -0.004 3.956 3.960 0.000 0.000 0.296 8 G C 0.567 175.536 174.900 0.114 0.000 1.040 8 G CA -0.051 45.173 45.100 0.206 0.000 1.004 8 G HN 1.596 nan 8.290 nan 0.000 0.509 9 A N -0.145 122.743 122.820 0.113 0.000 2.415 9 A HA 0.605 4.925 4.320 0.000 0.000 0.248 9 A C 2.086 179.700 177.584 0.050 0.000 1.299 9 A CA 1.351 53.431 52.037 0.072 0.000 0.899 9 A CB -0.119 18.926 19.000 0.076 0.000 0.997 9 A HN 1.636 nan 8.150 nan 0.000 0.506 10 S N 0.110 115.837 115.700 0.046 0.000 2.558 10 S HA 0.196 4.666 4.470 0.000 0.000 0.217 10 S C 0.722 175.324 174.600 0.003 0.000 0.975 10 S CA 0.021 58.231 58.200 0.017 0.000 0.912 10 S CB -0.116 63.091 63.200 0.011 0.000 0.776 10 S HN 0.732 nan 8.310 nan 0.000 0.526 11 R N -1.853 118.654 120.500 0.011 0.000 2.728 11 R HA 0.631 4.972 4.340 0.000 0.000 0.274 11 R C 0.747 177.051 176.300 0.006 0.000 1.030 11 R CA -0.704 55.398 56.100 0.003 0.000 0.876 11 R CB -0.285 30.014 30.300 -0.001 0.000 1.259 11 R HN 0.250 nan 8.270 nan 0.000 0.468 12 G N 1.174 109.974 108.800 0.000 0.000 2.652 12 G HA2 -0.381 3.579 3.960 0.000 0.000 0.318 12 G HA3 -0.381 3.579 3.960 0.000 0.000 0.318 12 G C 0.868 175.771 174.900 0.004 0.000 1.295 12 G CA 0.769 45.869 45.100 -0.001 0.000 0.999 12 G HN 0.641 nan 8.290 nan 0.000 0.548 13 I N 1.624 122.198 120.570 0.007 0.000 2.163 13 I HA -0.131 4.040 4.170 0.000 0.000 0.243 13 I C 3.129 179.253 176.117 0.010 0.000 1.085 13 I CA 1.972 63.278 61.300 0.010 0.000 1.347 13 I CB -0.800 37.209 38.000 0.014 0.000 1.044 13 I HN 0.627 nan 8.210 nan 0.000 0.408 14 G N 0.565 109.376 108.800 0.018 0.000 2.440 14 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 14 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 14 G C 1.758 176.668 174.900 0.016 0.000 1.154 14 G CA 0.886 45.999 45.100 0.023 0.000 0.767 14 G HN 0.319 nan 8.290 nan 0.000 0.552 15 R N 0.620 121.129 120.500 0.015 0.000 2.081 15 R HA 0.043 4.384 4.340 0.000 0.000 0.235 15 R C 2.814 179.115 176.300 0.002 0.000 1.131 15 R CA 1.572 57.677 56.100 0.009 0.000 0.960 15 R CB -0.455 29.849 30.300 0.006 0.000 0.856 15 R HN 0.264 nan 8.270 nan 0.000 0.436 16 A N 1.134 123.955 122.820 0.001 0.000 1.902 16 A HA -0.138 4.182 4.320 0.000 0.000 0.217 16 A C 2.167 179.743 177.584 -0.014 0.000 1.181 16 A CA 1.521 53.556 52.037 -0.003 0.000 0.623 16 A CB -0.502 18.498 19.000 0.001 0.000 0.818 16 A HN 0.389 nan 8.150 nan 0.000 0.443 17 I N -0.225 120.335 120.570 -0.018 0.000 2.179 17 I HA -0.290 3.880 4.170 0.000 0.000 0.242 17 I C 2.980 179.061 176.117 -0.061 0.000 1.088 17 I CA 1.128 62.403 61.300 -0.042 0.000 1.357 17 I CB -0.352 37.626 38.000 -0.037 0.000 1.051 17 I HN 0.351 nan 8.210 nan 0.000 0.409 18 A N 0.866 123.666 122.820 -0.033 0.000 1.877 18 A HA -0.156 4.164 4.320 0.000 0.000 0.216 18 A C 2.308 179.878 177.584 -0.025 0.000 1.186 18 A CA 1.480 53.502 52.037 -0.027 0.000 0.620 18 A CB -0.867 18.136 19.000 0.005 0.000 0.822 18 A HN 0.389 nan 8.150 nan 0.000 0.443 19 L N -1.367 119.847 121.223 -0.014 0.000 2.093 19 L HA -0.137 4.203 4.340 0.000 0.000 0.208 19 L C 2.750 179.612 176.870 -0.014 0.000 1.085 19 L CA 1.560 56.397 54.840 -0.006 0.000 0.755 19 L CB -0.438 41.621 42.059 -0.000 0.000 0.904 19 L HN 0.381 nan 8.230 nan 0.000 0.435 20 R N 0.920 121.402 120.500 -0.030 0.000 2.075 20 R HA -0.109 4.231 4.340 0.000 0.000 0.232 20 R C 2.096 178.353 176.300 -0.072 0.000 1.126 20 R CA 1.536 57.614 56.100 -0.037 0.000 0.963 20 R CB -0.560 29.719 30.300 -0.036 0.000 0.858 20 R HN 0.259 nan 8.270 nan 0.000 0.435 21 L N -0.144 120.992 121.223 -0.145 0.000 2.141 21 L HA 0.003 4.343 4.340 0.000 0.000 0.209 21 L C 2.433 179.274 176.870 -0.048 0.000 1.094 21 L CA 1.067 55.733 54.840 -0.290 0.000 0.763 21 L CB -0.753 40.960 42.059 -0.577 0.000 0.908 21 L HN 0.327 nan 8.230 nan 0.000 0.437 22 A N 0.655 123.479 122.820 0.007 0.000 1.917 22 A HA -0.255 4.065 4.320 0.000 0.000 0.219 22 A C 2.073 179.703 177.584 0.077 0.000 1.182 22 A CA 1.932 54.008 52.037 0.065 0.000 0.633 22 A CB -0.492 18.532 19.000 0.039 0.000 0.819 22 A HN 0.513 nan 8.150 nan 0.000 0.448 23 E N -0.439 119.792 120.200 0.051 0.000 2.338 23 E HA -0.137 4.213 4.350 0.000 0.000 0.197 23 E C 0.504 177.156 176.600 0.087 0.000 1.007 23 E CA 0.910 57.344 56.400 0.056 0.000 0.849 23 E CB -0.104 29.618 29.700 0.036 0.000 0.774 23 E HN 0.501 nan 8.360 nan 0.000 0.506 24 D N -0.514 119.968 120.400 0.137 0.000 2.349 24 D HA 0.074 4.714 4.640 0.000 0.000 0.214 24 D C 0.893 177.342 176.300 0.249 0.000 1.063 24 D CA 0.508 54.638 54.000 0.216 0.000 0.847 24 D CB 0.671 41.668 40.800 0.329 0.000 0.933 24 D HN 0.243 nan 8.370 nan 0.000 0.513 25 G N 0.962 109.883 108.800 0.201 0.000 2.176 25 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 25 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 25 G C 0.074 175.073 174.900 0.164 0.000 1.024 25 G CA -0.395 44.791 45.100 0.143 0.000 0.755 25 G HN 0.201 nan 8.290 nan 0.000 0.507 26 F N 1.170 121.131 119.950 0.019 0.000 2.484 26 F HA 0.535 5.062 4.527 0.000 0.000 0.360 26 F C 1.138 176.949 175.800 0.018 0.000 1.101 26 F CA 0.086 58.098 58.000 0.021 0.000 1.251 26 F CB 0.901 39.917 39.000 0.027 0.000 1.132 26 F HN 0.389 nan 8.300 nan 0.000 0.570 27 A N 5.284 128.186 122.820 0.135 0.000 2.388 27 A HA 0.614 4.934 4.320 0.000 0.000 0.257 27 A C -0.712 176.960 177.584 0.147 0.000 1.095 27 A CA -0.312 51.787 52.037 0.103 0.000 0.791 27 A CB 0.102 19.129 19.000 0.046 0.000 1.029 27 A HN 0.768 nan 8.150 nan 0.000 0.489 28 L N 1.354 122.644 121.223 0.112 0.000 2.436 28 L HA 0.625 4.965 4.340 0.000 0.000 0.268 28 L C 0.127 177.045 176.870 0.080 0.000 0.974 28 L CA -0.575 54.329 54.840 0.107 0.000 0.826 28 L CB 2.238 44.352 42.059 0.093 0.000 1.291 28 L HN 0.766 nan 8.230 nan 0.000 0.406 29 A N 4.594 127.460 122.820 0.077 0.000 2.249 29 A HA 0.667 4.987 4.320 0.000 0.000 0.314 29 A C -0.440 177.197 177.584 0.087 0.000 1.290 29 A CA -0.428 51.653 52.037 0.073 0.000 0.893 29 A CB 0.227 19.262 19.000 0.059 0.000 1.165 29 A HN 0.487 nan 8.150 nan 0.000 0.530 30 I N 4.757 125.387 120.570 0.099 0.000 2.287 30 I HA 0.141 4.311 4.170 0.000 0.000 0.290 30 I C 0.563 176.776 176.117 0.161 0.000 1.069 30 I CA 0.057 61.425 61.300 0.115 0.000 1.237 30 I CB 0.060 38.117 38.000 0.094 0.000 1.418 30 I HN 0.731 nan 8.210 nan 0.000 0.481 31 H N 8.470 127.576 119.070 0.060 0.000 2.525 31 H HA 0.358 4.914 4.556 0.000 0.000 0.339 31 H C -1.546 173.828 175.328 0.077 0.000 1.109 31 H CA -0.119 55.934 56.048 0.008 0.000 1.352 31 H CB 1.370 31.102 29.762 -0.050 0.000 1.461 31 H HN 0.539 nan 8.280 nan 0.000 0.533 32 Y N 1.466 121.226 120.300 -0.899 0.000 2.562 32 Y HA 0.486 5.036 4.550 0.000 0.000 0.345 32 Y C 0.451 175.918 175.900 -0.722 0.000 1.045 32 Y CA -0.609 57.083 58.100 -0.679 0.000 1.028 32 Y CB 0.966 39.264 38.460 -0.269 0.000 1.297 32 Y HN 0.531 nan 8.280 nan 0.000 0.463 33 G N 0.500 109.110 108.800 -0.316 0.000 2.518 33 G HA2 0.008 3.969 3.960 0.000 0.000 0.213 33 G HA3 0.008 3.969 3.960 0.000 0.000 0.213 33 G C 0.645 175.572 174.900 0.044 0.000 1.226 33 G CA 0.593 45.613 45.100 -0.133 0.000 0.822 33 G HN 0.693 nan 8.290 nan 0.000 0.546 34 Q N -1.138 118.776 119.800 0.190 0.000 2.477 34 Q HA 0.125 4.465 4.340 0.000 0.000 0.252 34 Q C 0.375 176.473 176.000 0.163 0.000 0.869 34 Q CA -0.366 55.551 55.803 0.190 0.000 0.969 34 Q CB 0.489 29.276 28.738 0.081 0.000 1.144 34 Q HN 0.240 nan 8.270 nan 0.000 0.577 35 N N 1.890 120.634 118.700 0.075 0.000 2.807 35 N HA 0.040 4.780 4.740 0.000 0.000 0.259 35 N C 0.569 175.842 175.510 -0.394 0.000 1.149 35 N CA 0.083 53.072 53.050 -0.102 0.000 1.042 35 N CB 0.472 38.920 38.487 -0.064 0.000 1.367 35 N HN 0.187 nan 8.380 nan 0.000 0.516 36 R N 2.499 122.636 120.500 -0.605 0.000 2.091 36 R HA -0.197 4.143 4.340 0.000 0.000 0.238 36 R C 1.625 177.613 176.300 -0.521 0.000 1.136 36 R CA 2.115 57.614 56.100 -1.002 0.000 0.959 36 R CB 0.063 30.015 30.300 -0.581 0.000 0.856 36 R HN 0.640 nan 8.270 nan 0.000 0.437 37 E N 0.542 120.569 120.200 -0.288 0.000 2.058 37 E HA -0.249 4.101 4.350 0.000 0.000 0.194 37 E C 1.833 178.339 176.600 -0.157 0.000 0.997 37 E CA 1.409 57.703 56.400 -0.176 0.000 0.801 37 E CB -0.237 29.395 29.700 -0.114 0.000 0.746 37 E HN 0.312 nan 8.360 nan 0.000 0.450 38 K N 0.661 120.967 120.400 -0.157 0.000 2.097 38 K HA -0.091 4.229 4.320 0.000 0.000 0.206 38 K C 2.292 178.824 176.600 -0.114 0.000 1.049 38 K CA 1.260 57.481 56.287 -0.111 0.000 0.933 38 K CB -0.239 32.209 32.500 -0.088 0.000 0.717 38 K HN 0.264 nan 8.250 nan 0.000 0.442 39 A N 1.487 124.193 122.820 -0.189 0.000 1.933 39 A HA -0.187 4.133 4.320 0.000 0.000 0.218 39 A C 1.861 179.386 177.584 -0.098 0.000 1.175 39 A CA 1.440 53.392 52.037 -0.141 0.000 0.628 39 A CB -0.256 18.598 19.000 -0.244 0.000 0.814 39 A HN 0.187 nan 8.150 nan 0.000 0.444 40 E N 0.134 120.254 120.200 -0.133 0.000 2.106 40 E HA -0.177 4.173 4.350 0.000 0.000 0.192 40 E C 1.886 178.457 176.600 -0.048 0.000 0.984 40 E CA 1.266 57.620 56.400 -0.077 0.000 0.806 40 E CB -0.350 29.298 29.700 -0.086 0.000 0.750 40 E HN 0.777 nan 8.360 nan 0.000 0.458 41 E N 0.539 120.706 120.200 -0.054 0.000 2.051 41 E HA -0.138 4.212 4.350 0.000 0.000 0.192 41 E C 2.276 178.862 176.600 -0.022 0.000 0.991 41 E CA 1.209 57.587 56.400 -0.036 0.000 0.799 41 E CB -0.027 29.650 29.700 -0.039 0.000 0.748 41 E HN 0.021 nan 8.360 nan 0.000 0.449 42 V N 1.441 121.342 119.914 -0.022 0.000 2.295 42 V HA -0.289 3.831 4.120 0.000 0.000 0.246 42 V C 2.344 178.439 176.094 0.002 0.000 1.049 42 V CA 1.898 64.194 62.300 -0.007 0.000 1.024 42 V CB -0.755 31.067 31.823 -0.002 0.000 0.648 42 V HN 0.332 nan 8.190 nan 0.000 0.447 43 A N -0.310 122.511 122.820 0.001 0.000 1.972 43 A HA -0.240 4.080 4.320 0.000 0.000 0.219 43 A C 2.184 179.774 177.584 0.010 0.000 1.169 43 A CA 1.981 54.026 52.037 0.012 0.000 0.635 43 A CB -0.460 18.548 19.000 0.014 0.000 0.810 43 A HN 0.535 nan 8.150 nan 0.000 0.446 44 E N 0.084 120.284 120.200 0.000 0.000 2.072 44 E HA -0.176 4.174 4.350 0.000 0.000 0.191 44 E C 1.923 178.526 176.600 0.005 0.000 0.985 44 E CA 1.605 58.005 56.400 0.001 0.000 0.801 44 E CB -0.214 29.483 29.700 -0.006 0.000 0.750 44 E HN 0.563 nan 8.360 nan 0.000 0.452 45 E N -0.061 120.141 120.200 0.003 0.000 2.106 45 E HA -0.034 4.316 4.350 0.000 0.000 0.192 45 E C 1.799 178.406 176.600 0.012 0.000 0.984 45 E CA 1.351 57.755 56.400 0.006 0.000 0.806 45 E CB -0.498 29.203 29.700 0.003 0.000 0.750 45 E HN 0.268 nan 8.360 nan 0.000 0.458 46 A N 0.807 123.637 122.820 0.015 0.000 1.877 46 A HA -0.209 4.111 4.320 0.000 0.000 0.216 46 A C 2.226 179.827 177.584 0.028 0.000 1.186 46 A CA 1.772 53.824 52.037 0.024 0.000 0.620 46 A CB -0.518 18.500 19.000 0.029 0.000 0.822 46 A HN 0.223 nan 8.150 nan 0.000 0.443 47 R N -0.753 119.762 120.500 0.025 0.000 2.080 47 R HA -0.119 4.222 4.340 0.000 0.000 0.236 47 R C 2.400 178.713 176.300 0.021 0.000 1.137 47 R CA 1.762 57.876 56.100 0.024 0.000 0.943 47 R CB -0.342 29.969 30.300 0.019 0.000 0.846 47 R HN 0.472 nan 8.270 nan 0.000 0.431 48 R N 0.125 120.635 120.500 0.016 0.000 2.200 48 R HA -0.090 4.250 4.340 0.000 0.000 0.234 48 R C 1.893 178.203 176.300 0.017 0.000 1.127 48 R CA 1.095 57.204 56.100 0.014 0.000 0.989 48 R CB -0.069 30.237 30.300 0.010 0.000 0.869 48 R HN 0.197 nan 8.270 nan 0.000 0.459 49 R N -1.133 119.380 120.500 0.021 0.000 2.334 49 R HA 0.091 4.431 4.340 0.000 0.000 0.216 49 R C 0.683 177.003 176.300 0.032 0.000 0.905 49 R CA 0.570 56.685 56.100 0.024 0.000 1.064 49 R CB 1.105 31.418 30.300 0.023 0.000 1.046 49 R HN 0.369 nan 8.270 nan 0.000 0.508 50 G N 0.371 109.192 108.800 0.034 0.000 2.198 50 G HA2 -0.219 3.741 3.960 0.000 0.000 0.156 50 G HA3 -0.219 3.741 3.960 0.000 0.000 0.156 50 G C -0.110 174.819 174.900 0.050 0.000 1.012 50 G CA -0.103 45.020 45.100 0.039 0.000 0.692 50 G HN 0.206 nan 8.290 nan 0.000 0.492 51 S N 1.603 117.335 115.700 0.054 0.000 2.481 51 S HA 0.541 5.011 4.470 0.000 0.000 0.276 51 S C -0.089 174.539 174.600 0.047 0.000 1.247 51 S CA -0.469 57.770 58.200 0.066 0.000 1.053 51 S CB 1.314 64.557 63.200 0.073 0.000 0.925 51 S HN 0.165 nan 8.310 nan 0.000 0.491 52 P HA 0.151 nan 4.420 nan 0.000 0.233 52 P C -0.256 177.060 177.300 0.025 0.000 1.167 52 P CA 0.267 63.383 63.100 0.026 0.000 0.770 52 P CB -0.004 31.706 31.700 0.016 0.000 0.837 53 L N -0.618 120.626 121.223 0.035 0.000 2.639 53 L HA 0.374 4.715 4.340 0.000 0.000 0.264 53 L C -1.653 175.243 176.870 0.044 0.000 0.948 53 L CA -0.813 54.047 54.840 0.033 0.000 0.912 53 L CB 2.064 44.139 42.059 0.027 0.000 1.294 53 L HN -0.394 nan 8.230 nan 0.000 0.412 54 V N 3.728 123.666 119.914 0.041 0.000 2.588 54 V HA 1.006 5.126 4.120 0.000 0.000 0.304 54 V C -0.062 176.058 176.094 0.044 0.000 1.042 54 V CA -0.031 62.297 62.300 0.046 0.000 0.877 54 V CB 1.518 33.367 31.823 0.042 0.000 0.996 54 V HN 0.994 nan 8.190 nan 0.000 0.425 55 A N 3.552 126.404 122.820 0.053 0.000 2.475 55 A HA 0.919 5.239 4.320 0.000 0.000 0.301 55 A C -0.716 176.914 177.584 0.076 0.000 1.059 55 A CA -0.598 51.473 52.037 0.056 0.000 0.710 55 A CB 2.117 21.148 19.000 0.052 0.000 1.288 55 A HN 1.557 nan 8.150 nan 0.000 0.408 56 V N 0.303 120.272 119.914 0.092 0.000 2.532 56 V HA 0.873 4.993 4.120 0.000 0.000 0.295 56 V C -0.764 175.441 176.094 0.185 0.000 1.041 56 V CA -0.620 61.772 62.300 0.153 0.000 0.926 56 V CB 0.976 32.886 31.823 0.145 0.000 0.992 56 V HN 0.707 nan 8.190 nan 0.000 0.457 57 L N 5.130 126.460 121.223 0.178 0.000 2.441 57 L HA 0.712 5.053 4.340 0.000 0.000 0.270 57 L C 0.495 177.156 176.870 -0.349 0.000 0.973 57 L CA -0.462 54.397 54.840 0.031 0.000 0.842 57 L CB 1.888 43.976 42.059 0.048 0.000 1.239 57 L HN 0.929 nan 8.230 nan 0.000 0.406 58 G N 2.352 110.840 108.800 -0.520 0.000 2.325 58 G HA2 0.714 4.674 3.960 0.000 0.000 0.298 58 G HA3 0.714 4.674 3.960 0.000 0.000 0.298 58 G C -0.655 174.001 174.900 -0.407 0.000 1.134 58 G CA -0.120 44.314 45.100 -1.110 0.000 0.876 58 G HN 0.720 nan 8.290 nan 0.000 0.452 59 A N 2.707 125.343 122.820 -0.307 0.000 2.488 59 A HA 0.581 4.901 4.320 0.000 0.000 0.295 59 A C -0.746 176.866 177.584 0.046 0.000 1.045 59 A CA -0.852 51.163 52.037 -0.036 0.000 0.703 59 A CB 1.628 20.655 19.000 0.046 0.000 1.271 59 A HN 0.606 nan 8.150 nan 0.000 0.400 60 N N 2.827 121.532 118.700 0.009 0.000 2.469 60 N HA 0.247 4.987 4.740 0.000 0.000 0.239 60 N C 0.548 176.068 175.510 0.017 0.000 1.053 60 N CA -0.499 52.564 53.050 0.022 0.000 0.937 60 N CB 0.334 38.825 38.487 0.007 0.000 1.163 60 N HN 0.622 nan 8.380 nan 0.000 0.509 61 L N 3.080 124.318 121.223 0.025 0.000 2.549 61 L HA -0.057 4.283 4.340 0.000 0.000 0.229 61 L C 1.660 178.517 176.870 -0.022 0.000 1.158 61 L CA 0.488 55.313 54.840 -0.025 0.000 0.842 61 L CB -0.106 41.919 42.059 -0.055 0.000 0.952 61 L HN 0.542 nan 8.230 nan 0.000 0.452 62 L N -0.372 120.847 121.223 -0.007 0.000 2.376 62 L HA -0.065 4.275 4.340 0.000 0.000 0.219 62 L C 0.646 177.513 176.870 -0.004 0.000 1.133 62 L CA 0.521 55.356 54.840 -0.007 0.000 0.816 62 L CB -0.200 41.859 42.059 0.000 0.000 0.933 62 L HN 0.292 nan 8.230 nan 0.000 0.449 63 E N 0.093 120.290 120.200 -0.004 0.000 2.130 63 E HA 0.242 4.592 4.350 0.000 0.000 0.284 63 E C 0.844 177.440 176.600 -0.006 0.000 1.018 63 E CA 0.097 56.496 56.400 -0.002 0.000 0.817 63 E CB 1.613 31.313 29.700 -0.001 0.000 1.078 63 E HN 0.116 nan 8.360 nan 0.000 0.396 64 A N 4.132 126.953 122.820 0.001 0.000 1.940 64 A HA -0.233 4.087 4.320 0.000 0.000 0.219 64 A C 1.712 179.293 177.584 -0.004 0.000 1.176 64 A CA 1.280 53.319 52.037 0.003 0.000 0.631 64 A CB -0.161 18.851 19.000 0.021 0.000 0.814 64 A HN 0.505 nan 8.150 nan 0.000 0.446 65 E N -0.110 120.090 120.200 -0.000 0.000 2.274 65 E HA 0.004 4.354 4.350 0.000 0.000 0.194 65 E C 2.152 178.748 176.600 -0.006 0.000 0.996 65 E CA 0.970 57.370 56.400 -0.000 0.000 0.840 65 E CB -0.580 29.121 29.700 0.003 0.000 0.772 65 E HN 0.614 nan 8.360 nan 0.000 0.491 66 A N 1.455 124.267 122.820 -0.014 0.000 1.872 66 A HA 0.008 4.328 4.320 0.000 0.000 0.214 66 A C 2.417 179.973 177.584 -0.047 0.000 1.187 66 A CA 1.728 53.752 52.037 -0.022 0.000 0.614 66 A CB -0.566 18.423 19.000 -0.019 0.000 0.826 66 A HN 0.261 nan 8.150 nan 0.000 0.442 67 A N -0.772 122.009 122.820 -0.065 0.000 1.883 67 A HA -0.113 4.208 4.320 0.000 0.000 0.217 67 A C 2.323 179.844 177.584 -0.104 0.000 1.186 67 A CA 2.432 54.404 52.037 -0.108 0.000 0.624 67 A CB -1.425 17.507 19.000 -0.113 0.000 0.822 67 A HN 0.426 nan 8.150 nan 0.000 0.444 68 T N 0.404 114.918 114.554 -0.066 0.000 2.652 68 T HA -0.088 4.262 4.350 0.000 0.000 0.267 68 T C 2.202 176.938 174.700 0.060 0.000 1.039 68 T CA 1.890 63.975 62.100 -0.024 0.000 1.153 68 T CB -0.529 68.343 68.868 0.007 0.000 0.863 68 T HN 0.619 nan 8.240 nan 0.000 0.428 69 A N 1.015 123.868 122.820 0.055 0.000 1.972 69 A HA 0.019 4.339 4.320 0.000 0.000 0.219 69 A C 2.230 179.841 177.584 0.045 0.000 1.169 69 A CA 1.121 53.213 52.037 0.092 0.000 0.635 69 A CB -0.753 18.271 19.000 0.040 0.000 0.810 69 A HN 0.406 nan 8.150 nan 0.000 0.446 70 L N -0.008 121.197 121.223 -0.031 0.000 2.042 70 L HA -0.137 4.203 4.340 0.000 0.000 0.210 70 L C 2.357 179.171 176.870 -0.094 0.000 1.076 70 L CA 2.003 56.805 54.840 -0.063 0.000 0.749 70 L CB -0.512 41.474 42.059 -0.123 0.000 0.893 70 L HN 0.157 nan 8.230 nan 0.000 0.432 71 V N -0.403 119.402 119.914 -0.182 0.000 2.407 71 V HA -0.292 3.828 4.120 0.000 0.000 0.248 71 V C 2.575 178.501 176.094 -0.279 0.000 1.055 71 V CA 1.860 63.999 62.300 -0.268 0.000 1.049 71 V CB -1.025 30.562 31.823 -0.393 0.000 0.662 71 V HN 0.562 nan 8.190 nan 0.000 0.455 72 H N 0.148 119.193 119.070 -0.041 0.000 2.357 72 H HA -0.121 4.435 4.556 0.000 0.000 0.301 72 H C 2.431 177.748 175.328 -0.017 0.000 1.082 72 H CA 1.724 57.754 56.048 -0.029 0.000 1.342 72 H CB -0.240 29.504 29.762 -0.030 0.000 1.389 72 H HN 0.547 nan 8.280 nan 0.000 0.511 73 Q N 0.427 120.277 119.800 0.083 0.000 2.030 73 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 73 Q C 2.624 178.640 176.000 0.028 0.000 0.986 73 Q CA 1.436 57.267 55.803 0.046 0.000 0.843 73 Q CB -0.159 28.598 28.738 0.032 0.000 0.904 73 Q HN 0.410 nan 8.270 nan 0.000 0.420 74 A N 1.198 124.021 122.820 0.005 0.000 1.883 74 A HA -0.181 4.139 4.320 0.000 0.000 0.217 74 A C 2.338 179.928 177.584 0.010 0.000 1.186 74 A CA 1.782 53.823 52.037 0.006 0.000 0.624 74 A CB -0.955 18.037 19.000 -0.013 0.000 0.822 74 A HN 0.425 nan 8.150 nan 0.000 0.444 75 A N -0.657 122.162 122.820 -0.001 0.000 1.908 75 A HA -0.166 4.154 4.320 0.000 0.000 0.218 75 A C 1.974 179.572 177.584 0.024 0.000 1.181 75 A CA 2.189 54.231 52.037 0.009 0.000 0.627 75 A CB -0.472 18.533 19.000 0.008 0.000 0.818 75 A HN 0.516 nan 8.150 nan 0.000 0.445 76 E N -0.150 120.070 120.200 0.034 0.000 2.072 76 E HA -0.132 4.218 4.350 0.000 0.000 0.191 76 E C 2.051 178.666 176.600 0.025 0.000 0.985 76 E CA 1.694 58.113 56.400 0.032 0.000 0.801 76 E CB -0.366 29.356 29.700 0.037 0.000 0.750 76 E HN 0.542 nan 8.360 nan 0.000 0.452 77 V N -1.352 118.578 119.914 0.027 0.000 2.548 77 V HA -0.070 4.050 4.120 0.000 0.000 0.249 77 V C 2.058 178.167 176.094 0.025 0.000 1.055 77 V CA 1.361 63.677 62.300 0.027 0.000 1.065 77 V CB -0.491 31.352 31.823 0.033 0.000 0.681 77 V HN 0.196 nan 8.190 nan 0.000 0.462 78 L N 0.822 122.060 121.223 0.025 0.000 2.416 78 L HA 0.457 4.797 4.340 0.000 0.000 0.216 78 L C 1.862 178.741 176.870 0.014 0.000 1.098 78 L CA 0.860 55.713 54.840 0.023 0.000 0.840 78 L CB -0.340 41.736 42.059 0.029 0.000 0.981 78 L HN 0.633 nan 8.230 nan 0.000 0.462 79 G N 0.273 109.081 108.800 0.013 0.000 2.142 79 G HA2 -0.000 3.960 3.960 0.000 0.000 0.225 79 G HA3 -0.000 3.960 3.960 0.000 0.000 0.225 79 G C 0.384 175.288 174.900 0.006 0.000 1.015 79 G CA -0.008 45.097 45.100 0.008 0.000 0.716 79 G HN 0.785 nan 8.290 nan 0.000 0.508 80 G N -1.778 107.028 108.800 0.010 0.000 2.369 80 G HA2 0.548 4.508 3.960 0.000 0.000 0.307 80 G HA3 0.548 4.508 3.960 0.000 0.000 0.307 80 G C -1.647 173.260 174.900 0.011 0.000 1.327 80 G CA -0.040 45.066 45.100 0.010 0.000 0.963 80 G HN 1.662 nan 8.290 nan 0.000 0.590 81 L N 0.209 121.440 121.223 0.013 0.000 2.614 81 L HA 0.624 4.964 4.340 0.000 0.000 0.264 81 L C -0.195 176.696 176.870 0.035 0.000 0.940 81 L CA 0.149 55.000 54.840 0.018 0.000 0.903 81 L CB 2.033 44.086 42.059 -0.011 0.000 1.306 81 L HN 0.886 nan 8.230 nan 0.000 0.410 82 D N 0.076 120.520 120.400 0.074 0.000 2.479 82 D HA 0.218 4.858 4.640 0.000 0.000 0.216 82 D C -0.216 176.140 176.300 0.094 0.000 1.110 82 D CA 0.115 54.192 54.000 0.129 0.000 0.841 82 D CB 0.751 41.718 40.800 0.278 0.000 1.040 82 D HN 0.355 nan 8.370 nan 0.000 0.505 83 T N 0.603 115.219 114.554 0.103 0.000 2.861 83 T HA 0.561 4.912 4.350 0.000 0.000 0.287 83 T C -1.581 173.143 174.700 0.041 0.000 1.003 83 T CA -0.702 61.456 62.100 0.097 0.000 0.977 83 T CB 2.195 71.215 68.868 0.252 0.000 0.996 83 T HN 0.071 nan 8.240 nan 0.000 0.448 84 L N 3.582 124.803 121.223 -0.003 0.000 2.409 84 L HA 0.754 5.094 4.340 0.000 0.000 0.272 84 L C -1.472 175.383 176.870 -0.025 0.000 0.980 84 L CA -0.640 54.184 54.840 -0.025 0.000 0.826 84 L CB 1.786 43.812 42.059 -0.056 0.000 1.268 84 L HN 0.476 nan 8.230 nan 0.000 0.407 85 V N 4.805 124.705 119.914 -0.022 0.000 2.304 85 V HA 0.391 4.511 4.120 0.000 0.000 0.278 85 V C -0.156 175.925 176.094 -0.023 0.000 1.018 85 V CA -0.543 61.744 62.300 -0.022 0.000 0.814 85 V CB 1.090 32.899 31.823 -0.024 0.000 1.021 85 V HN 0.797 nan 8.190 nan 0.000 0.440 86 N N 3.681 122.367 118.700 -0.022 0.000 2.508 86 N HA 0.124 4.864 4.740 0.000 0.000 0.253 86 N C 0.938 176.439 175.510 -0.015 0.000 1.145 86 N CA -0.190 52.843 53.050 -0.029 0.000 0.973 86 N CB 0.268 38.742 38.487 -0.021 0.000 1.305 86 N HN 0.723 nan 8.380 nan 0.000 0.506 87 N N 1.873 120.570 118.700 -0.005 0.000 2.463 87 N HA 0.107 4.847 4.740 0.000 0.000 0.183 87 N C 0.138 175.664 175.510 0.026 0.000 1.064 87 N CA -0.171 52.886 53.050 0.013 0.000 0.879 87 N CB 0.334 38.834 38.487 0.022 0.000 1.148 87 N HN 0.425 nan 8.380 nan 0.000 0.451 88 A N -0.157 122.682 122.820 0.032 0.000 2.565 88 A HA 0.495 4.815 4.320 0.000 0.000 0.237 88 A C 0.537 178.143 177.584 0.036 0.000 1.053 88 A CA 0.718 52.787 52.037 0.054 0.000 0.755 88 A CB -0.503 18.541 19.000 0.074 0.000 0.980 88 A HN 0.457 nan 8.150 nan 0.000 0.506 89 G N 0.557 109.393 108.800 0.060 0.000 2.703 89 G HA2 0.584 4.544 3.960 0.000 0.000 0.294 89 G HA3 0.584 4.544 3.960 0.000 0.000 0.294 89 G C -0.803 174.154 174.900 0.095 0.000 1.451 89 G CA -0.101 45.048 45.100 0.081 0.000 0.869 89 G HN 1.532 nan 8.290 nan 0.000 0.516 90 I N -1.251 119.383 120.570 0.108 0.000 2.892 90 I HA 0.951 5.121 4.170 0.000 0.000 0.306 90 I C -0.257 175.914 176.117 0.090 0.000 1.078 90 I CA -1.019 60.320 61.300 0.066 0.000 1.032 90 I CB 2.705 40.724 38.000 0.032 0.000 1.229 90 I HN 0.646 nan 8.210 nan 0.000 0.435 91 T N 0.904 115.448 114.554 -0.015 0.000 2.893 91 T HA 0.621 4.971 4.350 0.000 0.000 0.291 91 T C -0.325 174.355 174.700 -0.033 0.000 1.028 91 T CA -0.936 61.121 62.100 -0.072 0.000 0.995 91 T CB 1.983 70.683 68.868 -0.280 0.000 1.051 91 T HN 0.724 nan 8.240 nan 0.000 0.470 92 R N 2.349 122.844 120.500 -0.008 0.000 2.639 92 R HA 0.267 4.607 4.340 0.000 0.000 0.273 92 R C -1.405 174.906 176.300 0.017 0.000 1.732 92 R CA -0.591 55.512 56.100 0.006 0.000 1.586 92 R CB 0.688 31.002 30.300 0.024 0.000 1.263 92 R HN 0.698 nan 8.270 nan 0.000 0.615 93 D N 1.246 121.643 120.400 -0.006 0.000 2.389 93 D HA 0.278 4.918 4.640 0.000 0.000 0.247 93 D C 0.366 176.682 176.300 0.026 0.000 1.128 93 D CA 0.889 54.893 54.000 0.005 0.000 0.884 93 D CB 1.491 42.278 40.800 -0.021 0.000 1.194 93 D HN 0.190 nan 8.370 nan 0.000 0.441 94 T N 0.662 115.243 114.554 0.044 0.000 2.927 94 T HA 0.221 4.571 4.350 0.000 0.000 0.350 94 T C -1.034 173.699 174.700 0.056 0.000 1.746 94 T CA -0.780 61.348 62.100 0.045 0.000 1.081 94 T CB 0.190 69.086 68.868 0.047 0.000 1.551 94 T HN 0.217 nan 8.240 nan 0.000 0.489 95 L N 4.275 125.526 121.223 0.046 0.000 2.514 95 L HA 0.116 4.456 4.340 0.000 0.000 0.280 95 L C 1.978 178.880 176.870 0.052 0.000 1.223 95 L CA -0.372 54.496 54.840 0.046 0.000 0.864 95 L CB 0.195 42.275 42.059 0.034 0.000 1.118 95 L HN 0.709 nan 8.230 nan 0.000 0.494 96 L N 4.777 126.033 121.223 0.055 0.000 2.021 96 L HA -0.208 4.132 4.340 0.000 0.000 0.215 96 L C 2.218 179.104 176.870 0.028 0.000 1.074 96 L CA 2.308 57.178 54.840 0.051 0.000 0.760 96 L CB -0.298 41.783 42.059 0.036 0.000 0.889 96 L HN 0.649 nan 8.230 nan 0.000 0.433 97 V N -2.908 117.017 119.914 0.019 0.000 3.078 97 V HA -0.115 4.005 4.120 0.000 0.000 0.265 97 V C 2.032 178.134 176.094 0.012 0.000 1.122 97 V CA 1.604 63.909 62.300 0.009 0.000 1.141 97 V CB -1.045 30.782 31.823 0.006 0.000 0.735 97 V HN 0.549 nan 8.190 nan 0.000 0.498 98 R N -0.325 120.189 120.500 0.023 0.000 2.397 98 R HA 0.456 4.796 4.340 0.000 0.000 0.241 98 R C 0.722 177.043 176.300 0.035 0.000 0.914 98 R CA -0.186 55.928 56.100 0.025 0.000 1.071 98 R CB 0.307 30.622 30.300 0.025 0.000 1.116 98 R HN 0.489 nan 8.270 nan 0.000 0.524 99 M N 2.393 122.020 119.600 0.045 0.000 2.156 99 M HA 0.167 4.647 4.480 0.000 0.000 0.345 99 M C -0.543 175.796 176.300 0.066 0.000 1.398 99 M CA 0.030 55.374 55.300 0.073 0.000 1.148 99 M CB 0.488 33.155 32.600 0.112 0.000 1.663 99 M HN -0.150 nan 8.290 nan 0.000 0.464 100 K N 3.187 123.628 120.400 0.068 0.000 2.355 100 K HA 0.007 4.327 4.320 0.000 0.000 0.270 100 K C 0.432 177.087 176.600 0.092 0.000 1.003 100 K CA -0.475 55.848 56.287 0.060 0.000 0.957 100 K CB 0.641 33.172 32.500 0.053 0.000 0.939 100 K HN 0.642 nan 8.250 nan 0.000 0.482 101 D N 2.427 122.867 120.400 0.067 0.000 2.170 101 D HA -0.196 4.444 4.640 0.000 0.000 0.193 101 D C 1.328 177.721 176.300 0.155 0.000 1.004 101 D CA 1.699 55.755 54.000 0.093 0.000 0.860 101 D CB 0.153 40.983 40.800 0.050 0.000 0.931 101 D HN 0.505 nan 8.370 nan 0.000 0.448 102 E N 0.299 120.562 120.200 0.107 0.000 2.106 102 E HA -0.103 4.247 4.350 0.000 0.000 0.192 102 E C 1.568 178.229 176.600 0.102 0.000 0.984 102 E CA 0.909 57.365 56.400 0.093 0.000 0.806 102 E CB -0.077 29.658 29.700 0.059 0.000 0.750 102 E HN 0.262 nan 8.360 nan 0.000 0.458 103 D N -0.608 119.860 120.400 0.115 0.000 2.234 103 D HA -0.119 4.521 4.640 0.000 0.000 0.205 103 D C 1.378 177.760 176.300 0.138 0.000 0.962 103 D CA 0.421 54.483 54.000 0.102 0.000 0.855 103 D CB -0.249 40.607 40.800 0.093 0.000 0.951 103 D HN 0.291 nan 8.370 nan 0.000 0.500 104 W N 2.045 123.355 121.300 0.016 0.000 2.378 104 W HA -0.135 4.525 4.660 0.000 0.000 0.313 104 W C 1.545 178.071 176.519 0.011 0.000 1.197 104 W CA 1.154 58.508 57.345 0.015 0.000 1.304 104 W CB -0.099 29.367 29.460 0.009 0.000 1.148 104 W HN -0.018 nan 8.180 nan 0.000 0.494 105 E N 0.589 120.900 120.200 0.184 0.000 2.077 105 E HA -0.164 4.186 4.350 0.000 0.000 0.193 105 E C 2.460 179.030 176.600 -0.050 0.000 0.989 105 E CA 1.583 58.032 56.400 0.081 0.000 0.800 105 E CB -0.514 29.278 29.700 0.153 0.000 0.746 105 E HN 0.235 nan 8.360 nan 0.000 0.452 106 A N 0.744 123.550 122.820 -0.023 0.000 1.902 106 A HA -0.160 4.160 4.320 0.000 0.000 0.217 106 A C 2.460 179.996 177.584 -0.081 0.000 1.181 106 A CA 1.278 53.295 52.037 -0.035 0.000 0.623 106 A CB -0.565 18.432 19.000 -0.005 0.000 0.818 106 A HN 0.131 nan 8.150 nan 0.000 0.443 107 V N -0.323 119.513 119.914 -0.131 0.000 2.379 107 V HA -0.183 3.937 4.120 0.000 0.000 0.245 107 V C 2.527 178.475 176.094 -0.243 0.000 1.044 107 V CA 1.674 63.884 62.300 -0.149 0.000 1.036 107 V CB -0.690 31.050 31.823 -0.138 0.000 0.664 107 V HN 0.548 nan 8.190 nan 0.000 0.453 108 L N -0.084 120.897 121.223 -0.404 0.000 2.042 108 L HA -0.219 4.121 4.340 0.000 0.000 0.210 108 L C 2.635 179.379 176.870 -0.210 0.000 1.076 108 L CA 1.833 56.444 54.840 -0.381 0.000 0.749 108 L CB -0.425 41.333 42.059 -0.503 0.000 0.893 108 L HN 0.375 nan 8.230 nan 0.000 0.432 109 E N 0.193 120.305 120.200 -0.146 0.000 2.023 109 E HA -0.236 4.114 4.350 0.000 0.000 0.196 109 E C 2.102 178.653 176.600 -0.081 0.000 1.003 109 E CA 1.786 58.135 56.400 -0.085 0.000 0.809 109 E CB -0.190 29.482 29.700 -0.047 0.000 0.755 109 E HN 0.389 nan 8.360 nan 0.000 0.449 110 A N 0.184 122.959 122.820 -0.075 0.000 1.929 110 A HA -0.118 4.202 4.320 0.000 0.000 0.216 110 A C 1.860 179.399 177.584 -0.076 0.000 1.176 110 A CA 1.684 53.686 52.037 -0.058 0.000 0.628 110 A CB -0.486 18.496 19.000 -0.030 0.000 0.816 110 A HN 0.277 nan 8.150 nan 0.000 0.444 111 N N -1.491 117.148 118.700 -0.102 0.000 2.415 111 N HA 0.109 4.849 4.740 0.000 0.000 0.176 111 N C 1.121 176.538 175.510 -0.154 0.000 1.042 111 N CA 0.846 53.822 53.050 -0.122 0.000 0.902 111 N CB 0.388 38.782 38.487 -0.156 0.000 0.986 111 N HN 0.424 nan 8.380 nan 0.000 0.447 112 L N -1.093 120.028 121.223 -0.169 0.000 2.691 112 L HA 0.325 4.665 4.340 0.000 0.000 0.185 112 L C 1.684 178.436 176.870 -0.196 0.000 1.081 112 L CA 0.853 55.571 54.840 -0.205 0.000 0.865 112 L CB -0.611 41.321 42.059 -0.213 0.000 1.370 112 L HN -0.178 nan 8.230 nan 0.000 0.488 113 S N 0.459 116.081 115.700 -0.131 0.000 2.383 113 S HA -0.061 4.410 4.470 0.000 0.000 0.227 113 S C 1.985 176.588 174.600 0.005 0.000 1.026 113 S CA 1.179 59.354 58.200 -0.042 0.000 0.981 113 S CB -0.482 62.701 63.200 -0.027 0.000 0.818 113 S HN 0.567 nan 8.310 nan 0.000 0.472 114 A N 1.045 123.830 122.820 -0.058 0.000 1.972 114 A HA -0.023 4.297 4.320 0.000 0.000 0.219 114 A C 2.281 179.794 177.584 -0.119 0.000 1.169 114 A CA 1.283 53.273 52.037 -0.078 0.000 0.635 114 A CB -0.731 18.217 19.000 -0.086 0.000 0.810 114 A HN 0.352 nan 8.150 nan 0.000 0.446 115 V N -0.882 118.953 119.914 -0.132 0.000 2.453 115 V HA -0.201 3.919 4.120 0.000 0.000 0.247 115 V C 2.245 178.234 176.094 -0.175 0.000 1.048 115 V CA 1.841 64.056 62.300 -0.140 0.000 1.049 115 V CB -1.003 30.737 31.823 -0.137 0.000 0.672 115 V HN 0.686 nan 8.190 nan 0.000 0.457 116 F N 1.930 121.626 119.950 -0.423 0.000 2.091 116 F HA -0.219 4.308 4.527 0.000 0.000 0.299 116 F C 2.509 178.253 175.800 -0.093 0.000 1.103 116 F CA 1.857 59.604 58.000 -0.420 0.000 1.228 116 F CB -0.452 38.294 39.000 -0.422 0.000 0.984 116 F HN -0.016 nan 8.300 nan 0.000 0.477 117 R N -0.087 120.053 120.500 -0.600 0.000 2.075 117 R HA -0.110 4.230 4.340 0.000 0.000 0.232 117 R C 2.397 178.461 176.300 -0.393 0.000 1.126 117 R CA 2.030 57.745 56.100 -0.641 0.000 0.963 117 R CB -1.145 28.979 30.300 -0.293 0.000 0.858 117 R HN 0.544 nan 8.270 nan 0.000 0.435 118 T N -1.362 113.036 114.554 -0.261 0.000 2.708 118 T HA -0.120 4.230 4.350 0.000 0.000 0.266 118 T C 2.003 176.594 174.700 -0.182 0.000 1.037 118 T CA 1.877 63.852 62.100 -0.207 0.000 1.146 118 T CB -0.581 68.185 68.868 -0.171 0.000 0.865 118 T HN 0.100 nan 8.240 nan 0.000 0.435 119 T N 1.389 115.872 114.554 -0.118 0.000 2.777 119 T HA -0.005 4.345 4.350 0.000 0.000 0.266 119 T C 2.023 176.648 174.700 -0.125 0.000 1.040 119 T CA 1.241 63.316 62.100 -0.043 0.000 1.141 119 T CB -0.331 68.660 68.868 0.206 0.000 0.868 119 T HN 0.440 nan 8.240 nan 0.000 0.444 120 R N 1.030 121.411 120.500 -0.199 0.000 2.094 120 R HA -0.157 4.183 4.340 0.000 0.000 0.239 120 R C 2.217 178.400 176.300 -0.195 0.000 1.137 120 R CA 1.584 57.549 56.100 -0.225 0.000 0.943 120 R CB -0.115 29.933 30.300 -0.419 0.000 0.850 120 R HN 0.253 nan 8.270 nan 0.000 0.433 121 E N 0.336 120.407 120.200 -0.216 0.000 2.077 121 E HA -0.150 4.200 4.350 0.000 0.000 0.193 121 E C 1.895 178.365 176.600 -0.217 0.000 0.989 121 E CA 1.332 57.610 56.400 -0.204 0.000 0.800 121 E CB -0.384 29.129 29.700 -0.311 0.000 0.746 121 E HN 0.493 nan 8.360 nan 0.000 0.452 122 A N 1.010 123.701 122.820 -0.213 0.000 1.877 122 A HA -0.136 4.184 4.320 0.000 0.000 0.216 122 A C 2.635 180.113 177.584 -0.176 0.000 1.186 122 A CA 1.523 53.452 52.037 -0.179 0.000 0.620 122 A CB -0.722 18.186 19.000 -0.153 0.000 0.822 122 A HN 0.142 nan 8.150 nan 0.000 0.443 123 V N 0.279 120.055 119.914 -0.230 0.000 2.343 123 V HA -0.297 3.823 4.120 0.000 0.000 0.247 123 V C 2.419 178.367 176.094 -0.243 0.000 1.051 123 V CA 2.349 64.451 62.300 -0.330 0.000 1.036 123 V CB -0.743 30.718 31.823 -0.604 0.000 0.654 123 V HN 0.563 nan 8.190 nan 0.000 0.451 124 K N -0.095 120.203 120.400 -0.171 0.000 2.059 124 K HA -0.216 4.104 4.320 0.000 0.000 0.212 124 K C 2.050 178.621 176.600 -0.048 0.000 1.050 124 K CA 1.696 57.935 56.287 -0.079 0.000 0.927 124 K CB -0.391 32.093 32.500 -0.027 0.000 0.714 124 K HN 0.378 nan 8.250 nan 0.000 0.447 125 L N 0.188 121.378 121.223 -0.054 0.000 2.072 125 L HA -0.114 4.226 4.340 0.000 0.000 0.205 125 L C 2.510 179.366 176.870 -0.023 0.000 1.079 125 L CA 1.026 55.849 54.840 -0.027 0.000 0.752 125 L CB -0.330 41.707 42.059 -0.037 0.000 0.906 125 L HN 0.229 nan 8.230 nan 0.000 0.436 126 M N -1.040 118.528 119.600 -0.053 0.000 2.229 126 M HA -0.219 4.261 4.480 0.000 0.000 0.264 126 M C 2.278 178.568 176.300 -0.017 0.000 1.063 126 M CA 1.708 56.986 55.300 -0.036 0.000 1.114 126 M CB -0.230 32.311 32.600 -0.098 0.000 1.387 126 M HN 0.283 nan 8.290 nan 0.000 0.420 127 M N 0.126 119.702 119.600 -0.040 0.000 2.562 127 M HA -0.090 4.390 4.480 0.000 0.000 0.257 127 M C 1.588 177.905 176.300 0.028 0.000 1.099 127 M CA 1.256 56.557 55.300 0.002 0.000 1.099 127 M CB 0.059 32.660 32.600 0.002 0.000 1.427 127 M HN 0.084 nan 8.290 nan 0.000 0.489 128 K N 0.242 120.654 120.400 0.020 0.000 2.025 128 K HA -0.026 4.295 4.320 0.000 0.000 0.207 128 K C 1.828 178.450 176.600 0.035 0.000 1.049 128 K CA 1.463 57.766 56.287 0.027 0.000 0.933 128 K CB -0.182 32.331 32.500 0.021 0.000 0.714 128 K HN 0.375 nan 8.250 nan 0.000 0.438 129 A N 0.871 123.718 122.820 0.045 0.000 2.167 129 A HA -0.024 4.296 4.320 0.000 0.000 0.214 129 A C 0.275 177.916 177.584 0.095 0.000 1.151 129 A CA 0.228 52.304 52.037 0.064 0.000 0.735 129 A CB -0.030 19.019 19.000 0.081 0.000 0.802 129 A HN 0.217 nan 8.150 nan 0.000 0.467 130 R N -2.745 117.807 120.500 0.088 0.000 3.525 130 R HA -0.192 4.148 4.340 0.000 0.000 0.276 130 R C -0.808 175.600 176.300 0.181 0.000 1.116 130 R CA 1.165 57.326 56.100 0.101 0.000 0.745 130 R CB -2.915 27.433 30.300 0.081 0.000 1.185 130 R HN 0.681 nan 8.270 nan 0.000 0.454 131 F N -1.543 118.403 119.950 -0.006 0.000 2.635 131 F HA 0.619 5.146 4.527 0.000 0.000 0.314 131 F C -0.256 175.533 175.800 -0.018 0.000 1.119 131 F CA 0.234 58.228 58.000 -0.010 0.000 1.000 131 F CB 2.125 41.116 39.000 -0.016 0.000 1.278 131 F HN 0.147 nan 8.300 nan 0.000 0.446 132 G N 4.400 112.665 108.800 -0.892 0.000 2.632 132 G HA2 0.597 4.557 3.960 0.000 0.000 0.292 132 G HA3 0.597 4.557 3.960 0.000 0.000 0.292 132 G C -2.385 172.139 174.900 -0.626 0.000 1.465 132 G CA -1.092 43.646 45.100 -0.604 0.000 0.824 132 G HN 0.529 nan 8.290 nan 0.000 0.509 133 R N 0.476 120.766 120.500 -0.351 0.000 2.502 133 R HA 0.533 4.873 4.340 0.000 0.000 0.300 133 R C -1.019 175.210 176.300 -0.119 0.000 0.984 133 R CA -0.670 55.300 56.100 -0.216 0.000 0.882 133 R CB 1.780 32.008 30.300 -0.120 0.000 1.180 133 R HN 0.520 nan 8.270 nan 0.000 0.444 134 I N 2.625 123.128 120.570 -0.112 0.000 2.436 134 I HA 0.427 4.597 4.170 0.000 0.000 0.289 134 I C -0.389 175.693 176.117 -0.057 0.000 1.010 134 I CA -1.142 60.112 61.300 -0.076 0.000 1.098 134 I CB 2.381 40.332 38.000 -0.082 0.000 1.266 134 I HN 0.063 nan 8.210 nan 0.000 0.434 135 V N 5.596 125.488 119.914 -0.037 0.000 2.483 135 V HA 0.357 4.477 4.120 0.000 0.000 0.297 135 V C -0.364 175.725 176.094 -0.009 0.000 1.027 135 V CA -0.844 61.441 62.300 -0.025 0.000 0.855 135 V CB 1.800 33.608 31.823 -0.026 0.000 0.995 135 V HN 0.625 nan 8.190 nan 0.000 0.424 136 N N 4.822 123.524 118.700 0.004 0.000 2.434 136 N HA 0.387 5.127 4.740 0.000 0.000 0.272 136 N C -0.569 174.945 175.510 0.006 0.000 1.040 136 N CA -0.512 52.547 53.050 0.015 0.000 0.956 136 N CB 1.807 40.323 38.487 0.048 0.000 1.108 136 N HN 0.410 nan 8.380 nan 0.000 0.481 137 I N 1.798 122.369 120.570 0.001 0.000 2.294 137 I HA 0.074 4.244 4.170 0.000 0.000 0.295 137 I C 1.463 177.576 176.117 -0.007 0.000 1.098 137 I CA 0.096 61.398 61.300 0.003 0.000 1.277 137 I CB -0.387 37.619 38.000 0.010 0.000 1.434 137 I HN 0.402 nan 8.210 nan 0.000 0.498 138 T N 4.086 118.634 114.554 -0.011 0.000 3.440 138 T HA 0.462 4.813 4.350 0.000 0.000 0.308 138 T C 0.133 174.818 174.700 -0.026 0.000 1.249 138 T CA -0.182 61.894 62.100 -0.040 0.000 0.903 138 T CB 1.106 69.950 68.868 -0.040 0.000 2.240 138 T HN 0.589 nan 8.240 nan 0.000 0.546 139 S N -0.974 114.713 115.700 -0.022 0.000 2.537 139 S HA 0.361 4.831 4.470 0.000 0.000 0.271 139 S C 1.022 175.632 174.600 0.017 0.000 1.148 139 S CA -0.124 58.096 58.200 0.035 0.000 0.868 139 S CB 1.177 64.459 63.200 0.137 0.000 1.115 139 S HN 0.879 nan 8.310 nan 0.000 0.461 140 V N 2.913 122.842 119.914 0.025 0.000 2.688 140 V HA -0.066 4.054 4.120 0.000 0.000 0.256 140 V C 2.111 178.215 176.094 0.016 0.000 1.084 140 V CA 2.154 64.463 62.300 0.015 0.000 1.103 140 V CB -1.657 30.172 31.823 0.011 0.000 0.688 140 V HN 1.193 nan 8.190 nan 0.000 0.480 141 V N -0.123 119.814 119.914 0.038 0.000 2.970 141 V HA 0.142 4.262 4.120 0.000 0.000 0.260 141 V C 2.461 178.569 176.094 0.024 0.000 1.100 141 V CA 1.777 64.106 62.300 0.048 0.000 1.122 141 V CB -1.448 30.441 31.823 0.108 0.000 0.721 141 V HN 0.481 nan 8.190 nan 0.000 0.483 142 G N 0.259 109.049 108.800 -0.015 0.000 2.498 142 G HA2 -0.080 3.880 3.960 0.000 0.000 0.219 142 G HA3 -0.080 3.880 3.960 0.000 0.000 0.219 142 G C 1.402 176.294 174.900 -0.014 0.000 1.119 142 G CA 1.261 46.336 45.100 -0.042 0.000 0.766 142 G HN 0.595 nan 8.290 nan 0.000 0.552 143 I N -0.587 119.982 120.570 -0.002 0.000 2.685 143 I HA 0.133 4.303 4.170 0.000 0.000 0.251 143 I C 2.425 178.548 176.117 0.010 0.000 1.102 143 I CA 0.178 61.481 61.300 0.004 0.000 1.442 143 I CB -0.092 37.911 38.000 0.004 0.000 1.194 143 I HN 0.035 nan 8.210 nan 0.000 0.448 144 L N 0.934 122.164 121.223 0.013 0.000 2.141 144 L HA 0.028 4.368 4.340 0.000 0.000 0.209 144 L C 1.588 178.471 176.870 0.022 0.000 1.094 144 L CA 0.986 55.835 54.840 0.015 0.000 0.763 144 L CB -0.916 41.150 42.059 0.012 0.000 0.908 144 L HN 0.527 nan 8.230 nan 0.000 0.437 145 G N 0.908 109.725 108.800 0.028 0.000 2.283 145 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 145 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 145 G C -0.015 174.911 174.900 0.042 0.000 1.029 145 G CA 0.074 45.197 45.100 0.039 0.000 0.840 145 G HN 0.388 nan 8.290 nan 0.000 0.505 146 N N 1.277 120.000 118.700 0.038 0.000 2.353 146 N HA 0.274 5.015 4.740 0.000 0.000 0.248 146 N C -1.062 174.478 175.510 0.050 0.000 1.240 146 N CA -0.186 52.886 53.050 0.037 0.000 0.862 146 N CB 0.288 38.787 38.487 0.020 0.000 1.086 146 N HN 0.339 nan 8.380 nan 0.000 0.453 151 N N 0.197 119.029 118.700 0.219 0.000 2.106 151 N HA -0.166 4.574 4.740 0.000 0.000 0.188 151 N C 1.549 176.961 175.510 -0.163 0.000 1.029 151 N CA 2.066 55.060 53.050 -0.095 0.000 0.848 151 N CB -0.910 37.545 38.487 -0.054 0.000 1.007 151 N HN 0.549 nan 8.380 nan 0.000 0.423 152 Y N 1.479 121.710 120.300 -0.116 0.000 2.163 152 Y HA -0.064 4.487 4.550 0.000 0.000 0.288 152 Y C 2.371 178.221 175.900 -0.085 0.000 1.136 152 Y CA 1.212 59.248 58.100 -0.107 0.000 1.147 152 Y CB -0.322 38.102 38.460 -0.061 0.000 0.987 152 Y HN -0.084 nan 8.280 nan 0.000 0.509 153 V N 0.369 120.307 119.914 0.041 0.000 2.295 153 V HA -0.356 3.764 4.120 0.000 0.000 0.246 153 V C 2.677 178.722 176.094 -0.082 0.000 1.049 153 V CA 1.873 64.160 62.300 -0.023 0.000 1.024 153 V CB -1.631 30.228 31.823 0.061 0.000 0.648 153 V HN 0.559 nan 8.190 nan 0.000 0.447 154 A N 0.715 123.508 122.820 -0.045 0.000 1.917 154 A HA -0.270 4.050 4.320 0.000 0.000 0.219 154 A C 2.581 180.077 177.584 -0.147 0.000 1.182 154 A CA 2.677 54.691 52.037 -0.038 0.000 0.633 154 A CB -0.867 18.178 19.000 0.074 0.000 0.819 154 A HN 0.714 nan 8.150 nan 0.000 0.448 155 S N -0.691 114.848 115.700 -0.270 0.000 2.383 155 S HA -0.141 4.330 4.470 0.000 0.000 0.227 155 S C 1.870 176.313 174.600 -0.263 0.000 1.026 155 S CA 1.404 59.426 58.200 -0.296 0.000 0.981 155 S CB -0.203 62.783 63.200 -0.356 0.000 0.818 155 S HN 0.444 nan 8.310 nan 0.000 0.472 156 K N 1.752 121.958 120.400 -0.323 0.000 2.116 156 K HA 0.327 4.647 4.320 0.000 0.000 0.203 156 K C 2.520 179.038 176.600 -0.137 0.000 1.052 156 K CA 1.109 57.231 56.287 -0.273 0.000 0.952 156 K CB -1.140 31.126 32.500 -0.391 0.000 0.729 156 K HN 0.484 nan 8.250 nan 0.000 0.446 157 A N 1.192 123.950 122.820 -0.104 0.000 1.902 157 A HA -0.083 4.238 4.320 0.000 0.000 0.217 157 A C 2.454 180.023 177.584 -0.025 0.000 1.181 157 A CA 2.105 54.115 52.037 -0.044 0.000 0.623 157 A CB -1.125 17.862 19.000 -0.022 0.000 0.818 157 A HN 0.360 nan 8.150 nan 0.000 0.443 158 G N -0.451 108.324 108.800 -0.041 0.000 2.422 158 G HA2 -0.118 3.843 3.960 0.000 0.000 0.218 158 G HA3 -0.118 3.843 3.960 0.000 0.000 0.218 158 G C 1.463 176.376 174.900 0.022 0.000 1.146 158 G CA 1.144 46.234 45.100 -0.015 0.000 0.769 158 G HN 0.452 nan 8.290 nan 0.000 0.547 159 L N 0.761 121.974 121.223 -0.017 0.000 2.083 159 L HA 0.100 4.440 4.340 0.000 0.000 0.209 159 L C 2.663 179.590 176.870 0.094 0.000 1.083 159 L CA 1.215 56.079 54.840 0.040 0.000 0.752 159 L CB -0.309 41.728 42.059 -0.036 0.000 0.899 159 L HN 0.261 nan 8.230 nan 0.000 0.433 160 I N -0.892 119.700 120.570 0.037 0.000 2.179 160 I HA -0.227 3.943 4.170 0.000 0.000 0.242 160 I C 2.487 178.633 176.117 0.049 0.000 1.088 160 I CA 1.302 62.621 61.300 0.032 0.000 1.357 160 I CB -1.204 36.800 38.000 0.006 0.000 1.051 160 I HN 0.399 nan 8.210 nan 0.000 0.409 161 G N 0.828 109.663 108.800 0.059 0.000 2.459 161 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 161 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 161 G C 1.625 176.587 174.900 0.103 0.000 1.183 161 G CA 0.718 45.857 45.100 0.065 0.000 0.776 161 G HN 0.312 nan 8.290 nan 0.000 0.552 162 F N 2.191 122.137 119.950 -0.007 0.000 2.126 162 F HA -0.126 4.401 4.527 0.000 0.000 0.299 162 F C 2.909 178.719 175.800 0.015 0.000 1.096 162 F CA 2.141 60.148 58.000 0.012 0.000 1.255 162 F CB -0.672 38.339 39.000 0.018 0.000 0.997 162 F HN 0.130 nan 8.300 nan 0.000 0.479 163 T N 0.726 115.298 114.554 0.030 0.000 2.665 163 T HA -0.251 4.099 4.350 0.000 0.000 0.268 163 T C 2.084 176.715 174.700 -0.114 0.000 1.035 163 T CA 1.999 64.056 62.100 -0.072 0.000 1.151 163 T CB -0.308 68.561 68.868 0.002 0.000 0.862 163 T HN 0.288 nan 8.240 nan 0.000 0.438 164 R N 0.697 121.157 120.500 -0.067 0.000 2.075 164 R HA 0.078 4.418 4.340 0.000 0.000 0.232 164 R C 2.876 179.122 176.300 -0.090 0.000 1.126 164 R CA 1.196 57.257 56.100 -0.065 0.000 0.963 164 R CB -0.490 29.788 30.300 -0.036 0.000 0.858 164 R HN 0.372 nan 8.270 nan 0.000 0.435 165 A N 0.705 123.463 122.820 -0.102 0.000 1.858 165 A HA -0.129 4.191 4.320 0.000 0.000 0.216 165 A C 2.341 179.833 177.584 -0.152 0.000 1.190 165 A CA 1.559 53.529 52.037 -0.110 0.000 0.617 165 A CB -0.624 18.328 19.000 -0.079 0.000 0.827 165 A HN 0.123 nan 8.150 nan 0.000 0.443 166 V N -0.122 119.630 119.914 -0.269 0.000 2.427 166 V HA -0.198 3.923 4.120 0.000 0.000 0.248 166 V C 3.021 179.087 176.094 -0.047 0.000 1.051 166 V CA 1.693 63.880 62.300 -0.188 0.000 1.048 166 V CB -1.276 30.269 31.823 -0.464 0.000 0.666 166 V HN 0.625 nan 8.190 nan 0.000 0.456 167 A N -0.061 122.697 122.820 -0.102 0.000 1.883 167 A HA -0.269 4.051 4.320 0.000 0.000 0.217 167 A C 2.334 179.876 177.584 -0.069 0.000 1.186 167 A CA 2.150 54.144 52.037 -0.072 0.000 0.624 167 A CB -0.433 18.515 19.000 -0.088 0.000 0.822 167 A HN 0.523 nan 8.150 nan 0.000 0.444 168 K N -0.971 119.375 120.400 -0.091 0.000 2.103 168 K HA -0.112 4.208 4.320 0.000 0.000 0.204 168 K C 2.109 178.619 176.600 -0.149 0.000 1.052 168 K CA 1.263 57.488 56.287 -0.103 0.000 0.945 168 K CB -0.088 32.357 32.500 -0.092 0.000 0.722 168 K HN 0.686 nan 8.250 nan 0.000 0.443 169 E N -0.065 120.017 120.200 -0.197 0.000 2.106 169 E HA -0.167 4.183 4.350 0.000 0.000 0.192 169 E C 0.524 176.685 176.600 -0.731 0.000 0.984 169 E CA 1.171 57.307 56.400 -0.439 0.000 0.806 169 E CB 0.170 29.597 29.700 -0.454 0.000 0.750 169 E HN 0.357 nan 8.360 nan 0.000 0.458 170 Y N -1.402 118.851 120.300 -0.079 0.000 2.584 170 Y HA 0.419 4.969 4.550 0.000 0.000 0.254 170 Y C 1.485 177.345 175.900 -0.068 0.000 1.177 170 Y CA 0.060 58.118 58.100 -0.070 0.000 1.216 170 Y CB 0.382 38.795 38.460 -0.077 0.000 1.172 170 Y HN 0.080 nan 8.280 nan 0.000 0.529 171 A N 0.322 123.127 122.820 -0.024 0.000 1.978 171 A HA -0.213 4.107 4.320 0.000 0.000 0.220 171 A C 1.827 179.408 177.584 -0.005 0.000 1.170 171 A CA 1.513 53.534 52.037 -0.027 0.000 0.636 171 A CB -0.304 18.660 19.000 -0.059 0.000 0.810 171 A HN 0.544 nan 8.150 nan 0.000 0.448 172 Q N -1.050 118.745 119.800 -0.009 0.000 2.280 172 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 172 Q C 0.439 176.458 176.000 0.031 0.000 0.903 172 Q CA -0.119 55.691 55.803 0.012 0.000 0.948 172 Q CB 0.328 29.065 28.738 -0.001 0.000 1.058 172 Q HN 0.397 nan 8.270 nan 0.000 0.493 173 R N -0.170 120.360 120.500 0.050 0.000 2.507 173 R HA 0.174 4.514 4.340 0.000 0.000 0.298 173 R C 0.709 177.041 176.300 0.053 0.000 0.999 173 R CA 0.307 56.450 56.100 0.071 0.000 1.082 173 R CB 0.503 30.880 30.300 0.129 0.000 1.246 173 R HN 0.344 nan 8.270 nan 0.000 0.553 174 G N 1.728 110.551 108.800 0.037 0.000 2.160 174 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 174 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 174 G C 0.072 174.914 174.900 -0.096 0.000 1.008 174 G CA 0.183 45.298 45.100 0.026 0.000 0.724 174 G HN 0.327 nan 8.290 nan 0.000 0.514 175 I N 1.087 121.602 120.570 -0.092 0.000 2.474 175 I HA 0.580 4.751 4.170 0.000 0.000 0.294 175 I C 0.613 176.651 176.117 -0.131 0.000 1.005 175 I CA -0.392 60.804 61.300 -0.173 0.000 1.113 175 I CB 2.223 40.157 38.000 -0.109 0.000 1.289 175 I HN 0.241 nan 8.210 nan 0.000 0.436 176 T N 2.861 117.307 114.554 -0.180 0.000 2.885 176 T HA 0.800 5.150 4.350 0.000 0.000 0.285 176 T C -0.727 173.898 174.700 -0.125 0.000 1.019 176 T CA -0.709 61.311 62.100 -0.133 0.000 1.010 176 T CB 1.880 70.668 68.868 -0.133 0.000 1.022 176 T HN 0.244 nan 8.240 nan 0.000 0.466 177 V N 3.554 123.408 119.914 -0.101 0.000 2.488 177 V HA 0.561 4.681 4.120 0.000 0.000 0.293 177 V C -0.868 175.181 176.094 -0.075 0.000 1.027 177 V CA -0.875 61.369 62.300 -0.092 0.000 0.862 177 V CB 1.349 33.109 31.823 -0.104 0.000 1.008 177 V HN 0.974 nan 8.190 nan 0.000 0.428 178 N N 2.184 120.849 118.700 -0.059 0.000 2.455 178 N HA 0.856 5.597 4.740 0.000 0.000 0.278 178 N C -0.750 174.750 175.510 -0.018 0.000 1.291 178 N CA -0.451 52.576 53.050 -0.038 0.000 0.780 178 N CB 2.812 41.276 38.487 -0.037 0.000 1.520 178 N HN 0.761 nan 8.380 nan 0.000 0.486 179 A N 0.544 123.361 122.820 -0.005 0.000 2.365 179 A HA 0.755 5.075 4.320 0.000 0.000 0.318 179 A C -0.354 177.237 177.584 0.012 0.000 1.091 179 A CA -0.490 51.550 52.037 0.005 0.000 0.763 179 A CB 1.001 20.006 19.000 0.007 0.000 1.248 179 A HN 0.324 nan 8.150 nan 0.000 0.442 186 E N 3.329 123.527 120.200 -0.002 0.000 2.191 186 E HA 0.438 4.788 4.350 0.000 0.000 0.274 186 E C -0.334 176.203 176.600 -0.103 0.000 0.948 186 E CA -0.833 55.567 56.400 0.000 0.000 0.802 186 E CB 1.590 31.293 29.700 0.005 0.000 1.137 186 E HN 0.292 nan 8.360 nan 0.000 0.397 187 T N 3.567 118.090 114.554 -0.051 0.000 2.825 187 T HA 0.098 4.448 4.350 0.000 0.000 0.270 187 T C 0.547 175.212 174.700 -0.059 0.000 0.919 187 T CA 0.321 62.368 62.100 -0.087 0.000 1.159 187 T CB -0.199 68.680 68.868 0.018 0.000 0.889 187 T HN 0.432 nan 8.240 nan 0.000 0.565 188 E N 2.161 122.308 120.200 -0.087 0.000 2.892 188 E HA 0.587 4.937 4.350 0.000 0.000 0.160 188 E C 2.151 178.713 176.600 -0.063 0.000 0.783 188 E CA -0.688 55.678 56.400 -0.056 0.000 0.983 188 E CB -0.308 29.363 29.700 -0.049 0.000 1.958 188 E HN 0.237 nan 8.360 nan 0.000 0.371 189 M N 0.997 120.566 119.600 -0.052 0.000 2.413 189 M HA -0.189 4.291 4.480 0.000 0.000 0.258 189 M C 2.247 178.504 176.300 -0.073 0.000 1.081 189 M CA 3.234 58.502 55.300 -0.053 0.000 1.047 189 M CB -2.085 30.490 32.600 -0.041 0.000 1.390 189 M HN 0.660 nan 8.290 nan 0.000 0.438 190 T N -0.040 114.451 114.554 -0.105 0.000 2.896 190 T HA -0.270 4.080 4.350 0.000 0.000 0.270 190 T C 1.313 175.917 174.700 -0.160 0.000 1.104 190 T CA 1.866 63.873 62.100 -0.155 0.000 1.115 190 T CB -1.065 67.637 68.868 -0.276 0.000 0.843 190 T HN 0.929 nan 8.240 nan 0.000 0.523 191 E N 0.952 121.084 120.200 -0.114 0.000 2.358 191 E HA -0.051 4.299 4.350 0.000 0.000 0.195 191 E C 2.301 178.873 176.600 -0.047 0.000 1.010 191 E CA 0.143 56.500 56.400 -0.071 0.000 0.856 191 E CB -0.266 29.410 29.700 -0.040 0.000 0.795 191 E HN 0.465 nan 8.360 nan 0.000 0.504 192 R N 0.569 121.039 120.500 -0.050 0.000 2.189 192 R HA 0.138 4.478 4.340 0.000 0.000 0.218 192 R C 0.781 177.058 176.300 -0.039 0.000 1.074 192 R CA 0.187 56.265 56.100 -0.037 0.000 0.991 192 R CB -0.144 30.135 30.300 -0.035 0.000 0.883 192 R HN 0.181 nan 8.270 nan 0.000 0.457 193 L N 2.069 123.261 121.223 -0.051 0.000 2.467 193 L HA 0.124 4.464 4.340 0.000 0.000 0.270 193 L C -1.949 174.890 176.870 -0.052 0.000 1.205 193 L CA -1.959 52.848 54.840 -0.054 0.000 0.828 193 L CB 0.044 42.060 42.059 -0.072 0.000 1.101 193 L HN -0.165 nan 8.230 nan 0.000 0.479 194 P HA -0.032 nan 4.420 nan 0.000 0.266 194 P C 0.062 177.330 177.300 -0.052 0.000 1.195 194 P CA -0.194 62.877 63.100 -0.048 0.000 0.768 194 P CB 0.426 32.095 31.700 -0.051 0.000 0.838 195 Q N 1.836 121.619 119.800 -0.030 0.000 2.197 195 Q HA -0.212 4.128 4.340 0.000 0.000 0.207 195 Q C 1.355 177.335 176.000 -0.034 0.000 0.984 195 Q CA 1.842 57.636 55.803 -0.016 0.000 0.869 195 Q CB -0.220 28.515 28.738 -0.005 0.000 0.906 195 Q HN 0.578 nan 8.270 nan 0.000 0.426 196 E N -0.413 119.757 120.200 -0.050 0.000 2.152 196 E HA -0.072 4.278 4.350 0.000 0.000 0.192 196 E C 2.105 178.636 176.600 -0.115 0.000 0.983 196 E CA 0.554 56.917 56.400 -0.062 0.000 0.818 196 E CB -0.015 29.657 29.700 -0.047 0.000 0.758 196 E HN 0.064 nan 8.360 nan 0.000 0.467 197 V N 1.256 121.066 119.914 -0.173 0.000 2.307 197 V HA -0.238 3.882 4.120 0.000 0.000 0.245 197 V C 1.990 177.754 176.094 -0.550 0.000 1.045 197 V CA 1.628 63.709 62.300 -0.366 0.000 1.024 197 V CB -0.374 31.240 31.823 -0.348 0.000 0.651 197 V HN 0.200 nan 8.190 nan 0.000 0.449 198 K N 0.037 120.285 120.400 -0.253 0.000 2.032 198 K HA -0.216 4.104 4.320 0.000 0.000 0.209 198 K C 2.132 178.810 176.600 0.130 0.000 1.048 198 K CA 1.788 58.110 56.287 0.057 0.000 0.927 198 K CB -0.240 32.397 32.500 0.227 0.000 0.712 198 K HN 0.550 nan 8.250 nan 0.000 0.441 199 E N 0.310 120.516 120.200 0.011 0.000 2.150 199 E HA -0.151 4.199 4.350 0.000 0.000 0.193 199 E C 1.962 178.559 176.600 -0.005 0.000 0.985 199 E CA 0.843 57.238 56.400 -0.007 0.000 0.814 199 E CB -0.018 29.671 29.700 -0.019 0.000 0.752 199 E HN 0.322 nan 8.360 nan 0.000 0.466 200 A N 0.652 123.454 122.820 -0.030 0.000 1.929 200 A HA -0.145 4.175 4.320 0.000 0.000 0.216 200 A C 1.732 179.419 177.584 0.173 0.000 1.176 200 A CA 0.863 52.915 52.037 0.024 0.000 0.628 200 A CB -0.502 18.486 19.000 -0.020 0.000 0.816 200 A HN 0.193 nan 8.150 nan 0.000 0.444 201 Y N 0.135 120.496 120.300 0.103 0.000 2.181 201 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 201 Y C 2.202 178.140 175.900 0.063 0.000 1.146 201 Y CA 0.551 58.736 58.100 0.141 0.000 1.164 201 Y CB -1.138 37.506 38.460 0.306 0.000 0.982 201 Y HN 0.189 nan 8.280 nan 0.000 0.515 202 L N -0.043 121.251 121.223 0.118 0.000 2.083 202 L HA -0.235 4.106 4.340 0.000 0.000 0.209 202 L C 2.492 179.330 176.870 -0.054 0.000 1.083 202 L CA 1.523 56.286 54.840 -0.129 0.000 0.752 202 L CB -0.430 41.465 42.059 -0.273 0.000 0.899 202 L HN 0.141 nan 8.230 nan 0.000 0.433 203 K N -0.114 120.285 120.400 -0.002 0.000 2.280 203 K HA -0.196 4.124 4.320 0.000 0.000 0.202 203 K C 1.934 178.546 176.600 0.019 0.000 1.047 203 K CA 1.124 57.413 56.287 0.003 0.000 0.942 203 K CB 0.139 32.648 32.500 0.014 0.000 0.739 203 K HN 0.419 nan 8.250 nan 0.000 0.457 204 Q N -0.063 119.765 119.800 0.047 0.000 2.354 204 Q HA 0.105 4.446 4.340 0.000 0.000 0.203 204 Q C -0.015 176.000 176.000 0.026 0.000 0.933 204 Q CA 0.286 56.116 55.803 0.046 0.000 0.901 204 Q CB 0.404 29.186 28.738 0.073 0.000 1.007 204 Q HN 0.283 nan 8.270 nan 0.000 0.495 205 I N 2.265 122.844 120.570 0.014 0.000 2.322 205 I HA 0.066 4.236 4.170 0.000 0.000 0.292 205 I C -1.787 174.321 176.117 -0.015 0.000 1.060 205 I CA -1.872 59.428 61.300 0.001 0.000 1.309 205 I CB 1.010 39.002 38.000 -0.013 0.000 1.415 205 I HN -0.114 nan 8.210 nan 0.000 0.492 206 P HA -0.230 nan 4.420 nan 0.000 0.216 206 P C 1.436 178.725 177.300 -0.018 0.000 1.153 206 P CA 1.206 64.300 63.100 -0.010 0.000 0.858 206 P CB 0.276 31.974 31.700 -0.004 0.000 0.789 207 A N -0.870 121.939 122.820 -0.018 0.000 2.121 207 A HA 0.213 4.533 4.320 0.000 0.000 0.218 207 A C 1.796 179.354 177.584 -0.044 0.000 1.154 207 A CA 1.236 53.259 52.037 -0.024 0.000 0.679 207 A CB -1.564 17.428 19.000 -0.014 0.000 0.795 207 A HN 0.277 nan 8.150 nan 0.000 0.458 208 G N -0.577 108.185 108.800 -0.064 0.000 2.179 208 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 208 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 208 G C 0.122 174.928 174.900 -0.156 0.000 1.010 208 G CA 0.693 45.733 45.100 -0.100 0.000 0.736 208 G HN 1.313 nan 8.290 nan 0.000 0.513 209 R N -1.992 118.406 120.500 -0.170 0.000 2.680 209 R HA 0.711 5.051 4.340 0.000 0.000 0.269 209 R C -0.647 175.549 176.300 -0.174 0.000 1.026 209 R CA -1.295 54.681 56.100 -0.207 0.000 0.889 209 R CB 0.787 31.041 30.300 -0.078 0.000 1.241 209 R HN 0.005 nan 8.270 nan 0.000 0.463 210 F N 0.772 120.741 119.950 0.031 0.000 2.450 210 F HA 0.415 4.942 4.527 0.000 0.000 0.339 210 F C 1.591 177.404 175.800 0.022 0.000 1.146 210 F CA 0.696 58.716 58.000 0.033 0.000 1.267 210 F CB 0.610 39.635 39.000 0.041 0.000 1.178 210 F HN 0.774 nan 8.300 nan 0.000 0.585 211 G N 1.300 110.242 108.800 0.237 0.000 2.572 211 G HA2 0.464 4.424 3.960 0.000 0.000 0.261 211 G HA3 0.464 4.424 3.960 0.000 0.000 0.261 211 G C -0.504 174.461 174.900 0.110 0.000 1.197 211 G CA -0.879 44.297 45.100 0.128 0.000 0.870 211 G HN 0.560 nan 8.290 nan 0.000 0.548 212 R N 1.218 121.761 120.500 0.070 0.000 2.540 212 R HA 0.266 4.606 4.340 0.000 0.000 0.287 212 R C -1.715 174.606 176.300 0.034 0.000 0.980 212 R CA -1.671 54.459 56.100 0.051 0.000 0.966 212 R CB 1.901 32.226 30.300 0.042 0.000 1.106 212 R HN 0.239 nan 8.270 nan 0.000 0.480 213 P HA -0.272 nan 4.420 nan 0.000 0.216 213 P C 0.768 178.077 177.300 0.015 0.000 1.150 213 P CA 1.466 64.576 63.100 0.016 0.000 0.843 213 P CB 0.143 31.849 31.700 0.009 0.000 0.787 214 E N 0.332 120.541 120.200 0.015 0.000 2.204 214 E HA -0.219 4.131 4.350 0.000 0.000 0.195 214 E C 1.629 178.238 176.600 0.015 0.000 0.990 214 E CA 1.064 57.471 56.400 0.012 0.000 0.821 214 E CB -0.800 28.908 29.700 0.013 0.000 0.750 214 E HN 0.338 nan 8.360 nan 0.000 0.477 215 E N 0.923 121.135 120.200 0.020 0.000 2.072 215 E HA -0.123 4.227 4.350 0.000 0.000 0.191 215 E C 2.296 178.910 176.600 0.022 0.000 0.985 215 E CA 1.346 57.758 56.400 0.021 0.000 0.801 215 E CB 0.053 29.768 29.700 0.025 0.000 0.750 215 E HN 0.149 nan 8.360 nan 0.000 0.452 216 V N 1.609 121.537 119.914 0.023 0.000 2.343 216 V HA -0.266 3.854 4.120 0.000 0.000 0.247 216 V C 2.386 178.492 176.094 0.020 0.000 1.051 216 V CA 1.795 64.109 62.300 0.024 0.000 1.036 216 V CB -0.800 31.036 31.823 0.021 0.000 0.654 216 V HN 0.303 nan 8.190 nan 0.000 0.451 217 A N -0.041 122.786 122.820 0.012 0.000 1.940 217 A HA -0.276 4.044 4.320 0.000 0.000 0.219 217 A C 2.193 179.782 177.584 0.009 0.000 1.176 217 A CA 2.123 54.161 52.037 0.000 0.000 0.631 217 A CB -0.498 18.497 19.000 -0.008 0.000 0.814 217 A HN 0.553 nan 8.150 nan 0.000 0.446 218 E N 0.129 120.342 120.200 0.022 0.000 2.110 218 E HA -0.041 4.309 4.350 0.000 0.000 0.193 218 E C 2.030 178.676 176.600 0.076 0.000 0.988 218 E CA 1.443 57.866 56.400 0.038 0.000 0.804 218 E CB -0.430 29.286 29.700 0.026 0.000 0.745 218 E HN 0.490 nan 8.360 nan 0.000 0.458 219 A N -0.116 122.748 122.820 0.073 0.000 1.898 219 A HA -0.119 4.201 4.320 0.000 0.000 0.216 219 A C 2.456 180.122 177.584 0.137 0.000 1.181 219 A CA 1.516 53.629 52.037 0.125 0.000 0.620 219 A CB -0.710 18.342 19.000 0.086 0.000 0.819 219 A HN 0.186 nan 8.150 nan 0.000 0.442 220 V N 0.024 119.975 119.914 0.062 0.000 2.287 220 V HA -0.283 3.838 4.120 0.000 0.000 0.248 220 V C 3.070 179.165 176.094 0.001 0.000 1.053 220 V CA 2.031 64.341 62.300 0.017 0.000 1.027 220 V CB -1.362 30.449 31.823 -0.020 0.000 0.646 220 V HN 0.611 nan 8.190 nan 0.000 0.447 221 A N -0.289 122.533 122.820 0.004 0.000 1.908 221 A HA -0.267 4.053 4.320 0.000 0.000 0.218 221 A C 2.118 179.753 177.584 0.084 0.000 1.181 221 A CA 2.188 54.221 52.037 -0.006 0.000 0.627 221 A CB -0.740 18.258 19.000 -0.003 0.000 0.818 221 A HN 0.562 nan 8.150 nan 0.000 0.445 222 F N 0.605 120.559 119.950 0.006 0.000 2.102 222 F HA -0.125 4.402 4.527 0.000 0.000 0.298 222 F C 1.825 177.647 175.800 0.036 0.000 1.105 222 F CA 1.764 59.781 58.000 0.028 0.000 1.239 222 F CB -0.457 38.556 39.000 0.021 0.000 0.991 222 F HN 0.133 nan 8.300 nan 0.000 0.474 223 L N 0.266 121.368 121.223 -0.201 0.000 2.141 223 L HA -0.126 4.214 4.340 0.000 0.000 0.209 223 L C 2.397 179.141 176.870 -0.210 0.000 1.094 223 L CA 1.141 55.788 54.840 -0.321 0.000 0.763 223 L CB -0.753 41.244 42.059 -0.103 0.000 0.908 223 L HN 0.284 nan 8.230 nan 0.000 0.437 224 V N -4.323 115.535 119.914 -0.093 0.000 3.461 224 V HA 0.030 4.150 4.120 0.000 0.000 0.267 224 V C 1.310 177.471 176.094 0.111 0.000 1.186 224 V CA 0.138 62.445 62.300 0.012 0.000 1.154 224 V CB -0.257 31.588 31.823 0.037 0.000 0.802 224 V HN 0.272 nan 8.190 nan 0.000 0.474 225 S N 0.571 116.285 115.700 0.024 0.000 2.585 225 S HA 0.127 4.597 4.470 0.000 0.000 0.273 225 S C 1.056 175.699 174.600 0.071 0.000 1.339 225 S CA 0.141 58.391 58.200 0.083 0.000 1.028 225 S CB 0.954 64.181 63.200 0.044 0.000 0.906 225 S HN 0.649 nan 8.310 nan 0.000 0.528 226 E N 1.937 122.213 120.200 0.127 0.000 2.333 226 E HA -0.118 4.232 4.350 0.000 0.000 0.198 226 E C 1.369 178.006 176.600 0.062 0.000 1.007 226 E CA 0.796 57.271 56.400 0.125 0.000 0.845 226 E CB -0.038 29.725 29.700 0.106 0.000 0.766 226 E HN 0.620 nan 8.360 nan 0.000 0.507 227 K N 0.416 120.839 120.400 0.039 0.000 2.504 227 K HA 0.018 4.338 4.320 0.000 0.000 0.195 227 K C 1.291 177.876 176.600 -0.026 0.000 1.036 227 K CA 0.741 57.059 56.287 0.052 0.000 0.984 227 K CB 0.314 32.898 32.500 0.140 0.000 0.788 227 K HN 0.006 nan 8.250 nan 0.000 0.488 228 A N 0.576 123.290 122.820 -0.177 0.000 2.574 228 A HA 0.265 4.585 4.320 0.000 0.000 0.283 228 A C 1.650 179.174 177.584 -0.099 0.000 1.270 228 A CA -0.086 51.774 52.037 -0.296 0.000 0.945 228 A CB -0.034 18.526 19.000 -0.734 0.000 1.127 228 A HN 0.290 nan 8.150 nan 0.000 0.522 229 G N -1.164 107.639 108.800 0.006 0.000 2.448 229 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 229 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 229 G C 1.054 176.024 174.900 0.116 0.000 1.127 229 G CA 1.140 46.273 45.100 0.055 0.000 0.766 229 G HN 0.547 nan 8.290 nan 0.000 0.552 230 Y N 0.613 120.900 120.300 -0.021 0.000 2.485 230 Y HA 0.458 5.008 4.550 0.000 0.000 0.260 230 Y C 0.632 176.526 175.900 -0.010 0.000 1.173 230 Y CA -1.630 56.465 58.100 -0.008 0.000 1.252 230 Y CB 0.165 38.632 38.460 0.011 0.000 1.123 230 Y HN -0.026 nan 8.280 nan 0.000 0.524 231 I N 0.785 121.347 120.570 -0.012 0.000 2.304 231 I HA 0.303 4.473 4.170 0.000 0.000 0.291 231 I C 0.106 176.160 176.117 -0.106 0.000 1.018 231 I CA -0.127 61.130 61.300 -0.071 0.000 1.260 231 I CB 1.245 39.233 38.000 -0.020 0.000 1.390 231 I HN -0.098 nan 8.210 nan 0.000 0.475 232 T N 3.409 117.884 114.554 -0.131 0.000 2.942 232 T HA 0.533 4.884 4.350 0.000 0.000 0.327 232 T C 0.360 174.998 174.700 -0.103 0.000 1.360 232 T CA 0.305 62.337 62.100 -0.114 0.000 1.055 232 T CB 1.519 70.316 68.868 -0.120 0.000 1.261 232 T HN 0.937 nan 8.240 nan 0.000 0.485 233 G N 2.432 111.183 108.800 -0.083 0.000 2.162 233 G HA2 -0.169 3.791 3.960 0.000 0.000 0.260 233 G HA3 -0.169 3.791 3.960 0.000 0.000 0.260 233 G C -0.111 174.760 174.900 -0.049 0.000 0.976 233 G CA 0.313 45.371 45.100 -0.070 0.000 0.655 233 G HN 0.738 nan 8.290 nan 0.000 0.533 234 Q N 0.116 119.892 119.800 -0.040 0.000 2.257 234 Q HA 0.699 5.039 4.340 0.000 0.000 0.262 234 Q C -0.334 175.663 176.000 -0.005 0.000 0.997 234 Q CA -0.177 55.615 55.803 -0.019 0.000 0.873 234 Q CB 1.675 30.408 28.738 -0.008 0.000 1.312 234 Q HN 0.191 nan 8.270 nan 0.000 0.450 235 T N 1.863 116.419 114.554 0.003 0.000 2.815 235 T HA 0.412 4.762 4.350 0.000 0.000 0.289 235 T C -0.776 173.935 174.700 0.018 0.000 1.000 235 T CA -0.501 61.604 62.100 0.009 0.000 0.958 235 T CB 0.637 69.508 68.868 0.005 0.000 0.944 235 T HN 0.254 nan 8.240 nan 0.000 0.442 236 L N 4.197 125.437 121.223 0.028 0.000 2.265 236 L HA 0.545 4.885 4.340 0.000 0.000 0.289 236 L C -0.481 176.406 176.870 0.028 0.000 1.033 236 L CA -0.541 54.320 54.840 0.035 0.000 0.814 236 L CB 0.151 42.246 42.059 0.059 0.000 1.203 236 L HN 0.735 nan 8.230 nan 0.000 0.423 237 C N 4.326 123.640 119.300 0.022 0.000 2.452 237 C HA 0.517 4.977 4.460 0.000 0.000 0.379 237 C C 0.341 175.344 174.990 0.021 0.000 1.275 237 C CA -0.864 58.166 59.018 0.020 0.000 2.056 237 C CB 0.519 28.268 27.740 0.016 0.000 2.506 237 C HN 0.560 nan 8.230 nan 0.000 0.560 238 V N 4.312 124.240 119.914 0.024 0.000 2.289 238 V HA 0.319 4.439 4.120 0.000 0.000 0.272 238 V C 0.027 176.139 176.094 0.030 0.000 1.026 238 V CA 0.051 62.366 62.300 0.025 0.000 0.807 238 V CB 0.625 32.465 31.823 0.028 0.000 1.044 238 V HN 1.052 nan 8.190 nan 0.000 0.443 239 D N 2.039 122.456 120.400 0.028 0.000 2.530 239 D HA 0.143 4.783 4.640 0.000 0.000 0.290 239 D C 1.153 177.472 176.300 0.032 0.000 1.398 239 D CA 0.435 54.456 54.000 0.034 0.000 0.848 239 D CB 0.205 41.020 40.800 0.026 0.000 1.279 239 D HN 0.709 nan 8.370 nan 0.000 0.483 240 G N 0.370 109.184 108.800 0.024 0.000 2.179 240 G HA2 0.031 3.991 3.960 0.000 0.000 0.257 240 G HA3 0.031 3.991 3.960 0.000 0.000 0.257 240 G C 1.253 176.158 174.900 0.009 0.000 1.010 240 G CA 0.804 45.913 45.100 0.016 0.000 0.736 240 G HN 1.492 nan 8.290 nan 0.000 0.513 241 G N -1.851 106.955 108.800 0.010 0.000 2.157 241 G HA2 -0.130 3.830 3.960 0.000 0.000 0.239 241 G HA3 -0.130 3.830 3.960 0.000 0.000 0.239 241 G C 1.135 176.040 174.900 0.009 0.000 0.982 241 G CA 0.997 46.101 45.100 0.007 0.000 0.650 241 G HN 1.563 nan 8.290 nan 0.000 0.527 242 L N 1.061 122.292 121.223 0.013 0.000 2.046 242 L HA 0.245 4.585 4.340 0.000 0.000 0.208 242 L C 1.445 178.322 176.870 0.010 0.000 1.077 242 L CA 2.701 57.549 54.840 0.013 0.000 0.747 242 L CB -0.203 41.865 42.059 0.016 0.000 0.896 242 L HN 0.278 nan 8.230 nan 0.000 0.432 243 T N 1.501 116.061 114.554 0.010 0.000 2.823 243 T HA 0.512 4.862 4.350 0.000 0.000 0.279 243 T C -2.091 172.614 174.700 0.009 0.000 0.998 243 T CA -1.155 60.950 62.100 0.009 0.000 0.994 243 T CB 1.324 70.197 68.868 0.009 0.000 0.960 243 T HN 0.159 nan 8.240 nan 0.000 0.448 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.104 63.100 0.007 0.000 0.800 244 P CB 0.000 31.704 31.700 0.007 0.000 0.726