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 2bm8_1_G DATA FIRST_RESID 3 DATA SEQUENCE DYSRQNFQDL NLFRGLGEDP AYHPPVLTDR PRDWPLDRWA EAPRDLGYSD DATA SEQUENCE FSPYQWRGLR MLKDPDTQAV YHDMLWELRP RTIVELGVYN GGSLAWFRDL DATA SEQUENCE TKIMGIDCQV IGIDRDLSRC QIPASDMENI TLHQGDCSDL TTFEHLREMA DATA SEQUENCE HPLIFIDNAH ANTFNIMKWA VDHLLEEGDY FIIEDMIPYW YRYAPQLFSE DATA SEQUENCE YLGAFRDVLS MDMLYANASS QLDRGVLRRV AA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.283 176.300 -0.029 0.000 2.045 3 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 3 D CB 0.000 40.830 40.800 0.050 0.000 0.688 4 Y N 1.445 121.795 120.300 0.083 0.000 2.274 4 Y HA 0.090 4.640 4.550 -0.001 0.000 0.290 4 Y C 2.132 178.105 175.900 0.122 0.000 1.145 4 Y CA 1.707 59.911 58.100 0.174 0.000 1.203 4 Y CB -0.861 37.719 38.460 0.200 0.000 0.984 4 Y HN -0.178 nan 8.280 nan 0.000 0.533 5 S N 0.675 115.984 115.700 -0.651 0.000 2.382 5 S HA -0.134 4.335 4.470 -0.001 0.000 0.228 5 S C 1.963 176.448 174.600 -0.192 0.000 1.027 5 S CA 1.379 59.340 58.200 -0.399 0.000 0.991 5 S CB -0.257 62.643 63.200 -0.501 0.000 0.823 5 S HN 0.503 nan 8.310 nan 0.000 0.469 6 R N 0.628 121.011 120.500 -0.194 0.000 2.092 6 R HA 0.057 4.397 4.340 -0.001 0.000 0.231 6 R C 1.070 177.260 176.300 -0.183 0.000 1.119 6 R CA 0.519 56.530 56.100 -0.148 0.000 0.970 6 R CB -0.192 30.034 30.300 -0.124 0.000 0.864 6 R HN 0.277 nan 8.270 nan 0.000 0.440 7 Q N 1.542 121.189 119.800 -0.254 0.000 2.361 7 Q HA 0.011 4.351 4.340 -0.001 0.000 0.276 7 Q C -0.683 174.914 176.000 -0.671 0.000 1.022 7 Q CA 0.542 56.053 55.803 -0.488 0.000 0.898 7 Q CB 0.522 28.862 28.738 -0.664 0.000 1.246 7 Q HN 0.023 nan 8.270 nan 0.000 0.410 8 N N 3.713 122.085 118.700 -0.548 0.000 2.425 8 N HA 0.266 5.006 4.740 -0.001 0.000 0.268 8 N C -1.461 173.820 175.510 -0.381 0.000 0.991 8 N CA -0.208 52.626 53.050 -0.361 0.000 0.931 8 N CB 0.478 38.872 38.487 -0.155 0.000 1.130 8 N HN 0.473 nan 8.380 nan 0.000 0.493 9 F N 2.331 122.305 119.950 0.041 0.000 2.361 9 F HA 0.285 4.811 4.527 -0.001 0.000 0.364 9 F C 1.095 176.922 175.800 0.046 0.000 1.117 9 F CA -0.837 57.191 58.000 0.048 0.000 1.071 9 F CB 1.224 40.252 39.000 0.045 0.000 1.188 9 F HN 0.201 nan 8.300 nan 0.000 0.464 10 Q N 1.068 121.010 119.800 0.236 0.000 2.535 10 Q HA 0.033 4.372 4.340 -0.001 0.000 0.228 10 Q C -0.627 175.453 176.000 0.132 0.000 1.062 10 Q CA -0.329 55.572 55.803 0.165 0.000 0.967 10 Q CB 0.649 29.510 28.738 0.205 0.000 1.273 10 Q HN 0.463 nan 8.270 nan 0.000 0.554 11 D N 0.782 121.194 120.400 0.020 0.000 2.380 11 D HA 0.073 4.712 4.640 -0.001 0.000 0.230 11 D C 0.124 176.348 176.300 -0.126 0.000 1.154 11 D CA -0.278 53.698 54.000 -0.040 0.000 0.859 11 D CB 0.632 41.389 40.800 -0.071 0.000 1.045 11 D HN 0.292 nan 8.370 nan 0.000 0.495 12 L N 3.836 125.057 121.223 -0.004 0.000 2.362 12 L HA -0.040 4.300 4.340 -0.001 0.000 0.219 12 L C 1.802 178.653 176.870 -0.032 0.000 1.134 12 L CA 0.844 55.736 54.840 0.088 0.000 0.807 12 L CB -0.882 41.264 42.059 0.146 0.000 0.927 12 L HN 0.514 nan 8.230 nan 0.000 0.447 13 N N -0.590 118.052 118.700 -0.098 0.000 2.244 13 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 13 N C 1.702 177.116 175.510 -0.160 0.000 1.016 13 N CA 0.766 53.758 53.050 -0.097 0.000 0.866 13 N CB -0.046 38.395 38.487 -0.077 0.000 0.980 13 N HN 0.195 nan 8.380 nan 0.000 0.430 14 L N 0.323 121.354 121.223 -0.320 0.000 2.187 14 L HA -0.074 4.265 4.340 -0.001 0.000 0.213 14 L C 1.510 178.171 176.870 -0.349 0.000 1.100 14 L CA 1.208 55.815 54.840 -0.387 0.000 0.765 14 L CB -1.128 40.609 42.059 -0.537 0.000 0.904 14 L HN 0.142 nan 8.230 nan 0.000 0.437 15 F N -1.083 118.868 119.950 0.002 0.000 2.811 15 F HA 0.090 4.616 4.527 -0.001 0.000 0.301 15 F C 1.464 177.237 175.800 -0.045 0.000 1.151 15 F CA -0.441 57.555 58.000 -0.007 0.000 1.412 15 F CB -0.276 38.726 39.000 0.004 0.000 1.113 15 F HN -0.105 nan 8.300 nan 0.000 0.579 16 R N 1.166 121.694 120.500 0.048 0.000 2.504 16 R HA 0.144 4.483 4.340 -0.001 0.000 0.291 16 R C 1.285 177.590 176.300 0.008 0.000 0.974 16 R CA 1.060 57.158 56.100 -0.004 0.000 1.077 16 R CB -0.082 30.195 30.300 -0.039 0.000 0.926 16 R HN 0.474 nan 8.270 nan 0.000 0.407 17 G N 3.264 112.088 108.800 0.040 0.000 2.184 17 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.264 17 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.264 17 G C 0.346 175.345 174.900 0.165 0.000 0.975 17 G CA 0.550 45.717 45.100 0.111 0.000 0.642 17 G HN 0.576 nan 8.290 nan 0.000 0.536 18 L N -1.366 119.954 121.223 0.161 0.000 2.664 18 L HA 0.628 4.967 4.340 -0.001 0.000 0.198 18 L C 1.424 178.449 176.870 0.259 0.000 1.057 18 L CA 0.526 55.342 54.840 -0.041 0.000 0.871 18 L CB 0.203 41.999 42.059 -0.439 0.000 1.364 18 L HN 1.274 nan 8.230 nan 0.000 0.483 19 G N 0.390 109.384 108.800 0.324 0.000 2.408 19 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.682 19 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.682 19 G C -0.293 174.674 174.900 0.112 0.000 1.303 19 G CA -0.223 45.060 45.100 0.305 0.000 0.966 19 G HN 0.110 nan 8.290 nan 0.000 0.560 20 E N -0.642 119.460 120.200 -0.164 0.000 2.170 20 E HA 0.083 4.432 4.350 -0.001 0.000 0.191 20 E C 0.115 176.637 176.600 -0.131 0.000 0.981 20 E CA 0.794 56.850 56.400 -0.573 0.000 0.830 20 E CB 0.325 29.709 29.700 -0.526 0.000 0.775 20 E HN 0.348 nan 8.360 nan 0.000 0.470 21 D N -0.671 119.762 120.400 0.055 0.000 2.593 21 D HA 0.100 4.739 4.640 -0.001 0.000 0.251 21 D C -1.878 174.515 176.300 0.155 0.000 1.140 21 D CA -2.307 51.760 54.000 0.111 0.000 0.855 21 D CB 1.767 42.636 40.800 0.115 0.000 1.267 21 D HN -0.204 nan 8.370 nan 0.000 0.532 22 P HA 0.028 nan 4.420 nan 0.000 0.221 22 P C 0.269 177.501 177.300 -0.112 0.000 1.150 22 P CA 0.185 63.181 63.100 -0.175 0.000 0.800 22 P CB 0.263 31.717 31.700 -0.409 0.000 0.787 23 A N 0.024 122.800 122.820 -0.073 0.000 2.407 23 A HA 0.158 4.477 4.320 -0.001 0.000 0.248 23 A C -0.544 176.923 177.584 -0.194 0.000 1.082 23 A CA -0.258 51.698 52.037 -0.135 0.000 0.785 23 A CB -0.501 18.395 19.000 -0.174 0.000 1.020 23 A HN 0.151 nan 8.150 nan 0.000 0.489 24 Y N 1.498 121.598 120.300 -0.333 0.000 2.316 24 Y HA 0.478 5.028 4.550 -0.001 0.000 0.331 24 Y C -0.208 175.366 175.900 -0.543 0.000 1.083 24 Y CA 0.125 58.042 58.100 -0.305 0.000 1.206 24 Y CB 0.568 38.927 38.460 -0.168 0.000 1.195 24 Y HN 0.747 nan 8.280 nan 0.000 0.497 25 H N 6.003 124.611 119.070 -0.770 0.000 2.589 25 H HA 0.388 4.943 4.556 -0.001 0.000 0.351 25 H C -2.380 172.311 175.328 -1.062 0.000 1.074 25 H CA -2.182 53.450 56.048 -0.693 0.000 1.203 25 H CB 1.143 30.700 29.762 -0.342 0.000 1.558 25 H HN 0.549 nan 8.280 nan 0.000 0.522 26 P HA 0.021 nan 4.420 nan 0.000 0.268 26 P C -2.383 174.710 177.300 -0.345 0.000 1.208 26 P CA -0.991 61.864 63.100 -0.409 0.000 0.777 26 P CB -0.072 31.555 31.700 -0.121 0.000 0.875 27 P HA 0.073 nan 4.420 nan 0.000 0.268 27 P C -0.829 176.332 177.300 -0.232 0.000 1.205 27 P CA 0.268 63.097 63.100 -0.451 0.000 0.771 27 P CB 0.331 31.374 31.700 -1.095 0.000 0.858 28 V N 3.903 123.737 119.914 -0.133 0.000 2.628 28 V HA 0.257 4.377 4.120 -0.001 0.000 0.306 28 V C 0.109 176.213 176.094 0.015 0.000 1.045 28 V CA -0.952 61.317 62.300 -0.051 0.000 0.905 28 V CB 1.760 33.553 31.823 -0.051 0.000 0.997 28 V HN 0.338 nan 8.190 nan 0.000 0.436 29 L N 3.210 124.462 121.223 0.048 0.000 2.371 29 L HA 0.384 4.723 4.340 -0.001 0.000 0.272 29 L C 1.257 178.161 176.870 0.056 0.000 1.124 29 L CA 0.739 55.629 54.840 0.084 0.000 0.816 29 L CB 0.804 42.922 42.059 0.098 0.000 1.129 29 L HN 0.786 nan 8.230 nan 0.000 0.448 30 T N 0.460 115.049 114.554 0.059 0.000 2.988 30 T HA -0.021 4.329 4.350 -0.001 0.000 0.240 30 T C 0.736 175.462 174.700 0.044 0.000 1.014 30 T CA 0.773 62.897 62.100 0.040 0.000 1.155 30 T CB 0.200 69.088 68.868 0.034 0.000 0.872 30 T HN 0.727 nan 8.240 nan 0.000 0.440 31 D N 1.334 121.767 120.400 0.054 0.000 2.388 31 D HA 0.155 4.794 4.640 -0.001 0.000 0.221 31 D C 0.261 176.622 176.300 0.100 0.000 1.133 31 D CA -0.360 53.676 54.000 0.060 0.000 0.831 31 D CB 0.153 40.980 40.800 0.045 0.000 0.962 31 D HN 0.319 nan 8.370 nan 0.000 0.502 32 R N -0.757 119.815 120.500 0.119 0.000 2.733 32 R HA 0.604 4.943 4.340 -0.001 0.000 0.272 32 R C -2.910 173.482 176.300 0.154 0.000 1.029 32 R CA -1.462 54.755 56.100 0.195 0.000 0.888 32 R CB -0.661 29.834 30.300 0.324 0.000 1.251 32 R HN -0.204 nan 8.270 nan 0.000 0.464 33 P HA 0.206 nan 4.420 nan 0.000 0.276 33 P C -0.361 177.035 177.300 0.160 0.000 1.244 33 P CA -0.658 62.507 63.100 0.108 0.000 0.801 33 P CB 1.323 33.044 31.700 0.035 0.000 1.006 34 R N 0.755 121.322 120.500 0.111 0.000 2.075 34 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 34 R C -0.072 176.313 176.300 0.141 0.000 1.126 34 R CA 1.275 57.444 56.100 0.115 0.000 0.963 34 R CB -0.063 30.283 30.300 0.076 0.000 0.858 34 R HN 0.476 nan 8.270 nan 0.000 0.435 35 D N 0.171 120.643 120.400 0.120 0.000 2.412 35 D HA 0.019 4.659 4.640 -0.001 0.000 0.224 35 D C -1.116 175.280 176.300 0.160 0.000 1.093 35 D CA -0.140 53.938 54.000 0.130 0.000 0.850 35 D CB 0.505 41.349 40.800 0.073 0.000 1.046 35 D HN 0.243 nan 8.370 nan 0.000 0.507 36 W N 5.075 126.401 121.300 0.043 0.000 2.351 36 W HA 0.245 4.905 4.660 -0.001 0.000 0.311 36 W C -2.258 174.299 176.519 0.064 0.000 1.168 36 W CA -1.879 55.491 57.345 0.042 0.000 1.200 36 W CB 1.157 30.637 29.460 0.034 0.000 1.221 36 W HN 0.190 nan 8.180 nan 0.000 0.519 37 P HA 0.005 nan 4.420 nan 0.000 0.271 37 P C 0.451 177.860 177.300 0.182 0.000 1.216 37 P CA -0.196 62.880 63.100 -0.040 0.000 0.771 37 P CB 1.445 33.034 31.700 -0.186 0.000 0.864 38 L N 2.418 123.756 121.223 0.192 0.000 2.313 38 L HA -0.084 4.256 4.340 -0.001 0.000 0.214 38 L C 1.967 178.976 176.870 0.232 0.000 1.119 38 L CA 1.592 56.586 54.840 0.258 0.000 0.809 38 L CB -1.050 41.098 42.059 0.147 0.000 0.933 38 L HN 0.479 nan 8.230 nan 0.000 0.449 39 D N -1.193 119.296 120.400 0.148 0.000 2.310 39 D HA -0.185 4.454 4.640 -0.001 0.000 0.212 39 D C 1.079 177.484 176.300 0.175 0.000 0.965 39 D CA 0.626 54.702 54.000 0.126 0.000 0.879 39 D CB -0.018 40.821 40.800 0.065 0.000 0.921 39 D HN 0.170 nan 8.370 nan 0.000 0.510 40 R N -0.501 120.137 120.500 0.230 0.000 2.633 40 R HA 0.107 4.447 4.340 -0.001 0.000 0.348 40 R C 0.908 177.542 176.300 0.556 0.000 1.100 40 R CA -0.595 55.692 56.100 0.312 0.000 1.068 40 R CB -1.271 29.137 30.300 0.181 0.000 1.351 40 R HN 0.276 nan 8.270 nan 0.000 0.575 41 W N 1.736 123.210 121.300 0.289 0.000 2.321 41 W HA -0.254 4.405 4.660 -0.001 0.000 0.306 41 W C 1.669 178.232 176.519 0.073 0.000 1.217 41 W CA 2.386 59.853 57.345 0.203 0.000 1.257 41 W CB 0.022 29.549 29.460 0.112 0.000 1.145 41 W HN 0.214 nan 8.180 nan 0.000 0.509 42 A N -0.020 122.910 122.820 0.183 0.000 2.067 42 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 42 A C 1.638 179.112 177.584 -0.183 0.000 1.158 42 A CA 1.674 53.654 52.037 -0.094 0.000 0.661 42 A CB -0.610 18.487 19.000 0.162 0.000 0.801 42 A HN 0.556 nan 8.150 nan 0.000 0.452 43 E N -0.168 120.012 120.200 -0.033 0.000 2.474 43 E HA 0.338 4.688 4.350 -0.001 0.000 0.195 43 E C 0.527 177.044 176.600 -0.137 0.000 1.039 43 E CA 0.001 56.409 56.400 0.013 0.000 0.881 43 E CB 0.192 30.009 29.700 0.196 0.000 0.970 43 E HN 0.566 nan 8.360 nan 0.000 0.486 44 A N 3.263 125.717 122.820 -0.610 0.000 2.407 44 A HA 0.279 4.598 4.320 -0.001 0.000 0.248 44 A C -2.031 175.060 177.584 -0.820 0.000 1.082 44 A CA -1.201 49.970 52.037 -1.443 0.000 0.785 44 A CB -0.110 17.693 19.000 -1.994 0.000 1.020 44 A HN -0.058 nan 8.150 nan 0.000 0.489 45 P HA 0.231 nan 4.420 nan 0.000 0.272 45 P C -0.047 177.035 177.300 -0.363 0.000 1.223 45 P CA -0.282 62.586 63.100 -0.387 0.000 0.784 45 P CB 0.665 32.208 31.700 -0.262 0.000 0.923 46 R N 0.531 120.874 120.500 -0.262 0.000 2.334 46 R HA 0.100 4.439 4.340 -0.001 0.000 0.212 46 R C 0.719 176.912 176.300 -0.177 0.000 0.897 46 R CA 0.286 56.250 56.100 -0.226 0.000 1.056 46 R CB -0.062 30.124 30.300 -0.191 0.000 1.046 46 R HN 0.673 nan 8.270 nan 0.000 0.513 47 D N -0.106 120.193 120.400 -0.169 0.000 2.387 47 D HA -0.031 4.609 4.640 -0.001 0.000 0.251 47 D C 1.268 177.450 176.300 -0.197 0.000 1.141 47 D CA -0.612 53.294 54.000 -0.158 0.000 0.987 47 D CB 1.448 42.169 40.800 -0.131 0.000 1.116 47 D HN -0.268 nan 8.370 nan 0.000 0.491 48 L N 0.980 122.049 121.223 -0.255 0.000 2.013 48 L HA -0.053 4.287 4.340 -0.001 0.000 0.212 48 L C 2.140 178.741 176.870 -0.448 0.000 1.073 48 L CA 2.801 57.379 54.840 -0.437 0.000 0.753 48 L CB -1.290 40.382 42.059 -0.644 0.000 0.890 48 L HN 1.005 nan 8.230 nan 0.000 0.432 49 G N -3.298 105.323 108.800 -0.299 0.000 2.194 49 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.236 49 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.236 49 G C 0.135 175.041 174.900 0.010 0.000 0.987 49 G CA 0.304 45.339 45.100 -0.109 0.000 0.635 49 G HN 0.584 nan 8.290 nan 0.000 0.520 50 Y N -1.177 119.111 120.300 -0.020 0.000 2.728 50 Y HA 0.812 5.362 4.550 -0.001 0.000 0.330 50 Y C 0.165 176.057 175.900 -0.014 0.000 1.234 50 Y CA -1.112 56.978 58.100 -0.017 0.000 1.070 50 Y CB 0.545 38.991 38.460 -0.024 0.000 1.300 50 Y HN 0.579 nan 8.280 nan 0.000 0.467 51 S N 0.915 116.750 115.700 0.224 0.000 2.531 51 S HA 0.093 4.562 4.470 -0.001 0.000 0.279 51 S C 0.304 175.001 174.600 0.163 0.000 1.305 51 S CA -0.057 58.230 58.200 0.145 0.000 1.058 51 S CB 0.010 63.307 63.200 0.162 0.000 0.899 51 S HN 0.790 nan 8.310 nan 0.000 0.493 52 D N 4.760 125.203 120.400 0.072 0.000 2.325 52 D HA -0.040 4.599 4.640 -0.001 0.000 0.234 52 D C 0.976 177.320 176.300 0.074 0.000 1.122 52 D CA -0.228 53.792 54.000 0.034 0.000 0.850 52 D CB -0.638 40.154 40.800 -0.013 0.000 0.921 52 D HN 0.621 nan 8.370 nan 0.000 0.513 53 F N 1.183 121.138 119.950 0.008 0.000 1.997 53 F HA -0.131 4.395 4.527 -0.001 0.000 0.296 53 F C 0.913 176.720 175.800 0.012 0.000 1.160 53 F CA 1.419 59.427 58.000 0.013 0.000 1.176 53 F CB 0.083 39.093 39.000 0.016 0.000 0.964 53 F HN 0.056 nan 8.300 nan 0.000 0.484 54 S N 0.885 116.107 115.700 -0.797 0.000 2.440 54 S HA 0.350 4.819 4.470 -0.001 0.000 0.142 54 S C -2.260 172.105 174.600 -0.393 0.000 1.578 54 S CA -0.920 56.825 58.200 -0.760 0.000 1.260 54 S CB 0.584 63.050 63.200 -1.224 0.000 1.407 54 S HN 0.279 nan 8.310 nan 0.000 0.392 55 P HA 0.291 nan 4.420 nan 0.000 0.259 55 P C -0.755 176.336 177.300 -0.348 0.000 1.530 55 P CA -0.186 62.720 63.100 -0.323 0.000 1.022 55 P CB -0.393 31.149 31.700 -0.262 0.000 1.514 56 Y N 1.033 121.340 120.300 0.012 0.000 2.387 56 Y HA 0.451 5.000 4.550 -0.001 0.000 0.330 56 Y C 1.192 177.033 175.900 -0.098 0.000 1.133 56 Y CA -0.733 57.349 58.100 -0.031 0.000 1.152 56 Y CB 1.670 40.085 38.460 -0.076 0.000 1.215 56 Y HN -0.029 nan 8.280 nan 0.000 0.466 57 Q N 1.475 121.264 119.800 -0.018 0.000 2.528 57 Q HA 0.470 4.809 4.340 -0.001 0.000 0.289 57 Q C -1.842 174.150 176.000 -0.012 0.000 1.091 57 Q CA -1.056 54.584 55.803 -0.271 0.000 0.797 57 Q CB 3.016 31.177 28.738 -0.962 0.000 1.466 57 Q HN 0.802 nan 8.270 nan 0.000 0.436 58 W N 2.081 123.240 121.300 -0.235 0.000 2.884 58 W HA 0.363 5.022 4.660 -0.001 0.000 0.336 58 W C -0.764 175.688 176.519 -0.112 0.000 1.038 58 W CA -0.629 56.651 57.345 -0.108 0.000 1.247 58 W CB 1.292 30.744 29.460 -0.012 0.000 1.351 58 W HN 0.911 nan 8.180 nan 0.000 0.446 59 R N 3.610 123.676 120.500 -0.724 0.000 3.225 59 R HA -0.227 4.113 4.340 -0.001 0.000 0.245 59 R C 0.949 177.094 176.300 -0.258 0.000 0.928 59 R CA 1.467 57.273 56.100 -0.490 0.000 0.632 59 R CB -1.834 28.176 30.300 -0.482 0.000 1.038 59 R HN 1.087 nan 8.270 nan 0.000 0.461 60 G N -0.793 107.839 108.800 -0.279 0.000 2.162 60 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 60 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 60 G C 0.158 174.978 174.900 -0.133 0.000 0.976 60 G CA 0.483 45.475 45.100 -0.181 0.000 0.655 60 G HN 0.344 nan 8.290 nan 0.000 0.533 61 L N 0.157 121.286 121.223 -0.156 0.000 2.325 61 L HA 0.567 4.906 4.340 -0.001 0.000 0.278 61 L C 1.142 177.954 176.870 -0.097 0.000 1.023 61 L CA -1.208 53.597 54.840 -0.059 0.000 0.811 61 L CB 1.317 43.389 42.059 0.021 0.000 1.249 61 L HN 0.045 nan 8.230 nan 0.000 0.431 62 R N 2.392 122.897 120.500 0.009 0.000 2.570 62 R HA 0.213 4.553 4.340 -0.001 0.000 0.277 62 R C -0.495 175.824 176.300 0.031 0.000 1.039 62 R CA 0.049 56.184 56.100 0.058 0.000 1.065 62 R CB 0.440 30.830 30.300 0.150 0.000 0.964 62 R HN 0.391 nan 8.270 nan 0.000 0.428 63 M N 4.558 124.168 119.600 0.016 0.000 2.078 63 M HA 0.156 4.636 4.480 -0.001 0.000 0.320 63 M C 0.425 176.714 176.300 -0.018 0.000 0.969 63 M CA -0.309 54.972 55.300 -0.033 0.000 0.929 63 M CB 1.610 34.166 32.600 -0.074 0.000 1.504 63 M HN 0.631 nan 8.290 nan 0.000 0.419 64 L N 1.871 123.072 121.223 -0.036 0.000 2.509 64 L HA 0.075 4.415 4.340 -0.001 0.000 0.222 64 L C 0.544 177.369 176.870 -0.075 0.000 1.123 64 L CA 0.537 55.358 54.840 -0.031 0.000 0.856 64 L CB -0.067 41.995 42.059 0.006 0.000 0.985 64 L HN 0.527 nan 8.230 nan 0.000 0.456 65 K N 1.551 121.844 120.400 -0.178 0.000 2.276 65 K HA 0.126 4.445 4.320 -0.001 0.000 0.285 65 K C -0.428 175.985 176.600 -0.313 0.000 1.062 65 K CA -0.551 55.590 56.287 -0.243 0.000 0.918 65 K CB 0.860 33.127 32.500 -0.389 0.000 1.055 65 K HN -0.001 nan 8.250 nan 0.000 0.477 66 D N 3.007 123.248 120.400 -0.265 0.000 2.354 66 D HA 0.089 4.729 4.640 -0.001 0.000 0.247 66 D C -1.942 174.049 176.300 -0.515 0.000 1.138 66 D CA -2.026 51.699 54.000 -0.458 0.000 0.958 66 D CB 0.549 41.205 40.800 -0.240 0.000 1.144 66 D HN 0.078 nan 8.370 nan 0.000 0.458 67 P HA -0.153 nan 4.420 nan 0.000 0.216 67 P C 0.604 177.758 177.300 -0.243 0.000 1.150 67 P CA 1.290 64.136 63.100 -0.424 0.000 0.843 67 P CB 0.101 31.566 31.700 -0.392 0.000 0.787 68 D N -1.506 118.775 120.400 -0.198 0.000 2.144 68 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 68 D C 1.761 177.992 176.300 -0.116 0.000 0.978 68 D CA 1.373 55.302 54.000 -0.119 0.000 0.833 68 D CB -0.778 39.971 40.800 -0.085 0.000 0.961 68 D HN 0.184 nan 8.370 nan 0.000 0.470 69 T N 1.330 115.794 114.554 -0.150 0.000 2.821 69 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 69 T C 2.021 176.659 174.700 -0.103 0.000 1.046 69 T CA 0.895 62.914 62.100 -0.135 0.000 1.139 69 T CB -0.129 68.675 68.868 -0.107 0.000 0.871 69 T HN 0.211 nan 8.240 nan 0.000 0.454 70 Q N 0.666 120.333 119.800 -0.221 0.000 2.135 70 Q HA -0.084 4.255 4.340 -0.001 0.000 0.204 70 Q C 2.667 178.749 176.000 0.136 0.000 0.981 70 Q CA 1.511 57.180 55.803 -0.224 0.000 0.856 70 Q CB -0.316 28.175 28.738 -0.411 0.000 0.902 70 Q HN 0.564 nan 8.270 nan 0.000 0.425 71 A N 0.102 122.941 122.820 0.032 0.000 1.930 71 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 71 A C 2.296 179.934 177.584 0.091 0.000 1.175 71 A CA 1.194 53.266 52.037 0.060 0.000 0.627 71 A CB -0.503 18.489 19.000 -0.013 0.000 0.815 71 A HN 0.211 nan 8.150 nan 0.000 0.443 72 V N -1.563 118.352 119.914 0.001 0.000 2.358 72 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 72 V C 2.314 178.297 176.094 -0.185 0.000 1.047 72 V CA 1.810 64.050 62.300 -0.099 0.000 1.035 72 V CB -1.070 30.630 31.823 -0.205 0.000 0.658 72 V HN 0.682 nan 8.190 nan 0.000 0.452 73 Y N -0.605 119.715 120.300 0.033 0.000 2.224 73 Y HA -0.239 4.311 4.550 -0.001 0.000 0.289 73 Y C 2.765 178.750 175.900 0.140 0.000 1.146 73 Y CA 1.839 60.010 58.100 0.120 0.000 1.182 73 Y CB -0.321 38.386 38.460 0.411 0.000 0.983 73 Y HN 0.339 nan 8.280 nan 0.000 0.524 74 H N 0.893 120.126 119.070 0.272 0.000 2.290 74 H HA -0.178 4.377 4.556 -0.001 0.000 0.298 74 H C 1.269 176.662 175.328 0.108 0.000 1.087 74 H CA 2.166 58.297 56.048 0.139 0.000 1.291 74 H CB -0.201 29.620 29.762 0.100 0.000 1.369 74 H HN 0.329 nan 8.280 nan 0.000 0.492 75 D N 0.463 121.056 120.400 0.322 0.000 2.144 75 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 75 D C 2.501 178.894 176.300 0.155 0.000 0.984 75 D CA 0.856 55.045 54.000 0.314 0.000 0.834 75 D CB -0.410 40.597 40.800 0.345 0.000 0.955 75 D HN 0.421 nan 8.370 nan 0.000 0.465 76 M N -0.047 119.446 119.600 -0.178 0.000 2.117 76 M HA -0.162 4.318 4.480 -0.001 0.000 0.262 76 M C 1.630 177.877 176.300 -0.089 0.000 1.065 76 M CA 1.052 56.142 55.300 -0.351 0.000 1.114 76 M CB 0.089 32.255 32.600 -0.723 0.000 1.361 76 M HN -0.043 nan 8.290 nan 0.000 0.408 77 L N -0.435 120.769 121.223 -0.032 0.000 2.056 77 L HA -0.221 4.119 4.340 -0.001 0.000 0.207 77 L C 2.205 179.094 176.870 0.033 0.000 1.078 77 L CA 1.786 56.613 54.840 -0.023 0.000 0.749 77 L CB -1.331 40.696 42.059 -0.053 0.000 0.901 77 L HN 0.574 nan 8.230 nan 0.000 0.433 78 W N 0.709 121.920 121.300 -0.149 0.000 2.402 78 W HA -0.206 4.453 4.660 -0.001 0.000 0.286 78 W C 2.264 178.779 176.519 -0.005 0.000 1.221 78 W CA 1.751 59.036 57.345 -0.099 0.000 1.257 78 W CB 0.208 29.608 29.460 -0.100 0.000 1.120 78 W HN 0.409 nan 8.180 nan 0.000 0.551 79 E N 0.277 120.535 120.200 0.096 0.000 2.033 79 E HA -0.205 4.145 4.350 -0.001 0.000 0.189 79 E C 2.421 179.024 176.600 0.005 0.000 0.979 79 E CA 0.923 57.352 56.400 0.049 0.000 0.802 79 E CB -0.631 29.196 29.700 0.212 0.000 0.763 79 E HN 0.158 nan 8.360 nan 0.000 0.449 80 L N 0.721 121.974 121.223 0.050 0.000 2.131 80 L HA 0.060 4.399 4.340 -0.001 0.000 0.206 80 L C 0.342 177.212 176.870 0.000 0.000 1.087 80 L CA 0.986 55.868 54.840 0.069 0.000 0.767 80 L CB -0.163 41.974 42.059 0.129 0.000 0.917 80 L HN 0.239 nan 8.230 nan 0.000 0.441 81 R N 0.090 120.562 120.500 -0.047 0.000 3.152 81 R HA -0.112 4.228 4.340 -0.001 0.000 0.252 81 R C -2.296 173.980 176.300 -0.041 0.000 0.930 81 R CA 0.022 56.078 56.100 -0.073 0.000 0.642 81 R CB -1.770 28.459 30.300 -0.118 0.000 1.205 81 R HN 0.358 nan 8.270 nan 0.000 0.452 82 P HA 0.052 nan 4.420 nan 0.000 0.275 82 P C -0.060 177.210 177.300 -0.051 0.000 1.228 82 P CA -0.152 62.929 63.100 -0.032 0.000 0.786 82 P CB 0.714 32.379 31.700 -0.058 0.000 0.927 83 R N 0.174 120.649 120.500 -0.041 0.000 2.282 83 R HA 0.183 4.523 4.340 -0.001 0.000 0.195 83 R C 0.098 176.357 176.300 -0.068 0.000 0.909 83 R CA 0.533 56.605 56.100 -0.047 0.000 1.039 83 R CB 0.312 30.596 30.300 -0.026 0.000 1.015 83 R HN 0.492 nan 8.270 nan 0.000 0.513 84 T N 1.020 115.521 114.554 -0.088 0.000 2.916 84 T HA 0.508 4.857 4.350 -0.001 0.000 0.298 84 T C -0.537 174.086 174.700 -0.128 0.000 1.031 84 T CA -0.490 61.552 62.100 -0.097 0.000 0.993 84 T CB 2.367 71.180 68.868 -0.092 0.000 1.045 84 T HN -0.066 nan 8.240 nan 0.000 0.454 85 I N 2.474 122.936 120.570 -0.180 0.000 2.418 85 I HA 0.480 4.649 4.170 -0.001 0.000 0.287 85 I C -0.641 175.338 176.117 -0.230 0.000 1.008 85 I CA -1.029 60.095 61.300 -0.294 0.000 1.104 85 I CB 1.893 39.547 38.000 -0.576 0.000 1.264 85 I HN 0.296 nan 8.210 nan 0.000 0.438 86 V N 5.794 125.577 119.914 -0.219 0.000 2.398 86 V HA 0.357 4.477 4.120 -0.001 0.000 0.286 86 V C -0.032 175.828 176.094 -0.390 0.000 1.026 86 V CA -0.655 61.499 62.300 -0.244 0.000 0.868 86 V CB 1.574 33.268 31.823 -0.215 0.000 0.982 86 V HN 0.581 nan 8.190 nan 0.000 0.443 87 E N 4.196 124.233 120.200 -0.272 0.000 2.113 87 E HA 0.366 4.716 4.350 -0.001 0.000 0.273 87 E C -0.987 175.478 176.600 -0.226 0.000 0.924 87 E CA -0.455 55.806 56.400 -0.232 0.000 0.764 87 E CB 2.262 31.920 29.700 -0.071 0.000 1.104 87 E HN 0.515 nan 8.360 nan 0.000 0.406 88 L N 2.780 123.827 121.223 -0.293 0.000 2.261 88 L HA 0.401 4.740 4.340 -0.001 0.000 0.289 88 L C 0.071 176.897 176.870 -0.073 0.000 1.059 88 L CA 0.179 54.938 54.840 -0.136 0.000 0.816 88 L CB 0.331 42.344 42.059 -0.076 0.000 1.191 88 L HN 0.734 nan 8.230 nan 0.000 0.431 89 G N 3.556 112.342 108.800 -0.024 0.000 3.383 89 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.685 89 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.685 89 G C -0.290 174.630 174.900 0.032 0.000 1.104 89 G CA -0.374 44.732 45.100 0.009 0.000 0.957 89 G HN 0.452 nan 8.290 nan 0.000 0.461 90 V N 3.539 123.494 119.914 0.070 0.000 2.806 90 V HA 0.253 4.373 4.120 -0.001 0.000 0.239 90 V C 1.571 177.764 176.094 0.165 0.000 1.113 90 V CA 2.091 64.439 62.300 0.079 0.000 1.137 90 V CB -0.926 30.923 31.823 0.043 0.000 0.865 90 V HN 1.672 nan 8.190 nan 0.000 0.482 91 Y N 2.240 122.554 120.300 0.024 0.000 2.836 91 Y HA -0.527 4.022 4.550 -0.001 0.000 0.470 91 Y C 1.671 177.593 175.900 0.037 0.000 1.156 91 Y CA 2.416 60.540 58.100 0.040 0.000 2.676 91 Y CB -1.624 36.867 38.460 0.051 0.000 1.184 91 Y HN 0.554 nan 8.280 nan 0.000 0.622 92 N N 1.621 120.120 118.700 -0.334 0.000 2.412 92 N HA 0.326 5.066 4.740 -0.001 0.000 0.184 92 N C 1.330 176.778 175.510 -0.102 0.000 1.101 92 N CA 0.976 53.822 53.050 -0.339 0.000 0.881 92 N CB 0.398 38.653 38.487 -0.387 0.000 0.969 92 N HN 1.350 nan 8.380 nan 0.000 0.459 93 G N -0.807 107.982 108.800 -0.018 0.000 2.162 93 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 93 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 93 G C 0.969 175.887 174.900 0.030 0.000 0.976 93 G CA 0.220 45.327 45.100 0.011 0.000 0.655 93 G HN 0.591 nan 8.290 nan 0.000 0.533 94 G N 1.143 109.961 108.800 0.029 0.000 2.476 94 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.218 94 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.218 94 G C 2.189 177.097 174.900 0.013 0.000 1.164 94 G CA 2.400 47.528 45.100 0.047 0.000 0.768 94 G HN 1.649 nan 8.290 nan 0.000 0.560 95 S N 0.373 116.040 115.700 -0.056 0.000 2.399 95 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 95 S C 2.249 176.832 174.600 -0.028 0.000 1.022 95 S CA 1.151 59.249 58.200 -0.170 0.000 0.983 95 S CB -0.282 62.796 63.200 -0.204 0.000 0.803 95 S HN 0.072 nan 8.310 nan 0.000 0.480 96 L N 2.255 123.523 121.223 0.074 0.000 2.017 96 L HA 0.085 4.425 4.340 -0.001 0.000 0.208 96 L C 3.044 179.975 176.870 0.100 0.000 1.073 96 L CA 1.564 56.478 54.840 0.125 0.000 0.745 96 L CB -1.734 40.365 42.059 0.068 0.000 0.894 96 L HN 0.450 nan 8.230 nan 0.000 0.432 97 A N -1.802 121.072 122.820 0.090 0.000 1.877 97 A HA -0.275 4.044 4.320 -0.001 0.000 0.216 97 A C 2.195 179.824 177.584 0.076 0.000 1.186 97 A CA 1.510 53.623 52.037 0.126 0.000 0.620 97 A CB -1.277 17.849 19.000 0.210 0.000 0.822 97 A HN 0.578 nan 8.150 nan 0.000 0.443 98 W N -0.189 120.912 121.300 -0.332 0.000 2.335 98 W HA -0.222 4.438 4.660 -0.001 0.000 0.311 98 W C 1.886 178.089 176.519 -0.527 0.000 1.213 98 W CA 2.082 58.906 57.345 -0.868 0.000 1.274 98 W CB -0.577 28.215 29.460 -1.113 0.000 1.148 98 W HN 0.317 nan 8.180 nan 0.000 0.498 99 F N 0.100 119.900 119.950 -0.250 0.000 2.146 99 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 99 F C 2.843 178.439 175.800 -0.339 0.000 1.096 99 F CA 1.442 59.212 58.000 -0.384 0.000 1.275 99 F CB -0.577 38.312 39.000 -0.185 0.000 1.008 99 F HN -0.234 nan 8.300 nan 0.000 0.480 100 R N 1.032 121.531 120.500 -0.000 0.000 2.073 100 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 100 R C 1.567 177.822 176.300 -0.074 0.000 1.134 100 R CA 2.052 58.135 56.100 -0.029 0.000 0.952 100 R CB -0.795 29.510 30.300 0.010 0.000 0.850 100 R HN 0.214 nan 8.270 nan 0.000 0.433 101 D N 0.582 120.925 120.400 -0.095 0.000 2.117 101 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 101 D C 1.950 178.161 176.300 -0.149 0.000 0.987 101 D CA 0.831 54.803 54.000 -0.046 0.000 0.829 101 D CB -0.181 40.702 40.800 0.138 0.000 0.961 101 D HN 0.134 nan 8.370 nan 0.000 0.460 102 L N 0.809 121.799 121.223 -0.388 0.000 2.109 102 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 102 L C 2.558 179.286 176.870 -0.237 0.000 1.086 102 L CA 1.486 56.069 54.840 -0.428 0.000 0.760 102 L CB -0.871 40.662 42.059 -0.876 0.000 0.910 102 L HN 0.133 nan 8.230 nan 0.000 0.437 103 T N -3.548 110.890 114.554 -0.193 0.000 2.788 103 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 103 T C 2.018 176.683 174.700 -0.058 0.000 1.044 103 T CA 1.255 63.292 62.100 -0.105 0.000 1.139 103 T CB -0.314 68.497 68.868 -0.094 0.000 0.867 103 T HN 0.208 nan 8.240 nan 0.000 0.454 104 K N 0.981 121.348 120.400 -0.054 0.000 2.002 104 K HA -0.063 4.257 4.320 -0.001 0.000 0.209 104 K C 2.293 178.892 176.600 -0.002 0.000 1.048 104 K CA 1.722 57.997 56.287 -0.021 0.000 0.930 104 K CB -0.408 32.085 32.500 -0.011 0.000 0.714 104 K HN 0.579 nan 8.250 nan 0.000 0.438 105 I N -1.176 119.392 120.570 -0.003 0.000 2.614 105 I HA -0.170 4.000 4.170 -0.001 0.000 0.258 105 I C 1.942 178.091 176.117 0.054 0.000 1.189 105 I CA 1.381 62.695 61.300 0.023 0.000 1.462 105 I CB -0.414 37.601 38.000 0.025 0.000 1.092 105 I HN 0.046 nan 8.210 nan 0.000 0.442 106 M N 1.087 120.722 119.600 0.057 0.000 2.619 106 M HA 0.208 4.687 4.480 -0.001 0.000 0.251 106 M C 1.499 177.876 176.300 0.129 0.000 1.106 106 M CA 0.958 56.358 55.300 0.166 0.000 1.086 106 M CB -0.247 32.455 32.600 0.170 0.000 1.465 106 M HN 0.611 nan 8.290 nan 0.000 0.506 107 G N 2.069 110.904 108.800 0.058 0.000 2.176 107 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.252 107 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.252 107 G C -0.112 174.787 174.900 -0.001 0.000 1.024 107 G CA -0.197 44.921 45.100 0.030 0.000 0.755 107 G HN 0.486 nan 8.290 nan 0.000 0.507 108 I N 0.590 121.154 120.570 -0.012 0.000 2.354 108 I HA 0.284 4.454 4.170 -0.001 0.000 0.292 108 I C 0.009 176.107 176.117 -0.031 0.000 0.989 108 I CA -0.877 60.404 61.300 -0.033 0.000 1.188 108 I CB 1.543 39.515 38.000 -0.046 0.000 1.342 108 I HN 0.077 nan 8.210 nan 0.000 0.457 109 D N 6.375 126.758 120.400 -0.028 0.000 2.359 109 D HA 0.133 4.773 4.640 -0.001 0.000 0.250 109 D C -1.133 175.146 176.300 -0.034 0.000 1.264 109 D CA 0.146 54.131 54.000 -0.025 0.000 0.911 109 D CB 0.573 41.362 40.800 -0.018 0.000 1.056 109 D HN 0.485 nan 8.370 nan 0.000 0.499 110 C N 5.745 125.021 119.300 -0.040 0.000 2.397 110 C HA 0.364 4.824 4.460 -0.001 0.000 0.325 110 C C -0.784 174.176 174.990 -0.050 0.000 1.201 110 C CA -0.729 58.256 59.018 -0.055 0.000 1.377 110 C CB 0.951 28.645 27.740 -0.077 0.000 2.038 110 C HN 0.548 nan 8.230 nan 0.000 0.457 111 Q N 3.935 123.706 119.800 -0.048 0.000 2.267 111 Q HA 0.414 4.753 4.340 -0.001 0.000 0.255 111 Q C -0.370 175.595 176.000 -0.058 0.000 0.923 111 Q CA -0.115 55.664 55.803 -0.040 0.000 0.925 111 Q CB 1.812 30.536 28.738 -0.024 0.000 1.195 111 Q HN 0.657 nan 8.270 nan 0.000 0.417 112 V N 4.244 124.128 119.914 -0.050 0.000 2.481 112 V HA 0.488 4.607 4.120 -0.001 0.000 0.286 112 V C 0.268 176.336 176.094 -0.044 0.000 1.042 112 V CA -0.533 61.731 62.300 -0.060 0.000 0.928 112 V CB 1.414 33.222 31.823 -0.024 0.000 0.986 112 V HN 0.599 nan 8.190 nan 0.000 0.462 113 I N 3.233 123.775 120.570 -0.048 0.000 2.466 113 I HA 0.597 4.767 4.170 -0.001 0.000 0.289 113 I C 0.398 176.494 176.117 -0.035 0.000 1.026 113 I CA -0.313 60.974 61.300 -0.023 0.000 1.078 113 I CB 2.073 40.103 38.000 0.050 0.000 1.249 113 I HN 0.748 nan 8.210 nan 0.000 0.429 114 G N 6.797 115.574 108.800 -0.038 0.000 2.415 114 G HA2 0.794 4.754 3.960 -0.001 0.000 0.327 114 G HA3 0.794 4.754 3.960 -0.001 0.000 0.327 114 G C -0.985 173.913 174.900 -0.003 0.000 1.182 114 G CA -0.418 44.664 45.100 -0.030 0.000 0.924 114 G HN 0.479 nan 8.290 nan 0.000 0.470 115 I N 1.270 121.835 120.570 -0.009 0.000 2.465 115 I HA 0.442 4.612 4.170 -0.001 0.000 0.291 115 I C -1.120 174.987 176.117 -0.017 0.000 1.014 115 I CA -0.564 60.731 61.300 -0.008 0.000 1.093 115 I CB 2.600 40.566 38.000 -0.058 0.000 1.267 115 I HN 0.416 nan 8.210 nan 0.000 0.431 116 D N 2.857 123.250 120.400 -0.013 0.000 2.655 116 D HA 0.305 4.945 4.640 -0.001 0.000 0.229 116 D C 0.528 176.826 176.300 -0.003 0.000 1.229 116 D CA -0.615 53.388 54.000 0.005 0.000 0.807 116 D CB 2.332 43.150 40.800 0.030 0.000 1.514 116 D HN 0.324 nan 8.370 nan 0.000 0.444 117 R N 0.533 121.040 120.500 0.011 0.000 2.091 117 R HA -0.089 4.251 4.340 -0.001 0.000 0.238 117 R C -0.406 175.903 176.300 0.016 0.000 1.136 117 R CA 1.259 57.365 56.100 0.010 0.000 0.959 117 R CB 0.163 30.479 30.300 0.026 0.000 0.856 117 R HN 0.412 nan 8.270 nan 0.000 0.437 118 D N -0.688 119.732 120.400 0.033 0.000 2.358 118 D HA 0.112 4.751 4.640 -0.001 0.000 0.253 118 D C 0.117 176.440 176.300 0.039 0.000 1.288 118 D CA -0.190 53.832 54.000 0.037 0.000 0.950 118 D CB 1.070 41.901 40.800 0.052 0.000 1.197 118 D HN 0.009 nan 8.370 nan 0.000 0.550 119 L N 2.126 123.362 121.223 0.022 0.000 2.599 119 L HA 0.017 4.357 4.340 -0.001 0.000 0.230 119 L C 2.091 178.964 176.870 0.005 0.000 1.141 119 L CA 0.400 55.247 54.840 0.012 0.000 0.877 119 L CB -0.091 41.970 42.059 0.002 0.000 1.009 119 L HN 0.346 nan 8.230 nan 0.000 0.447 120 S N -0.392 115.315 115.700 0.012 0.000 2.481 120 S HA -0.113 4.357 4.470 -0.001 0.000 0.231 120 S C 1.858 176.456 174.600 -0.003 0.000 0.996 120 S CA 0.299 58.503 58.200 0.008 0.000 0.942 120 S CB -0.093 63.117 63.200 0.017 0.000 0.768 120 S HN 0.386 nan 8.310 nan 0.000 0.520 121 R N 0.146 120.642 120.500 -0.007 0.000 2.297 121 R HA 0.308 4.647 4.340 -0.001 0.000 0.197 121 R C 0.882 177.108 176.300 -0.123 0.000 0.943 121 R CA 0.091 56.155 56.100 -0.060 0.000 1.038 121 R CB -0.896 29.367 30.300 -0.062 0.000 0.957 121 R HN 0.449 nan 8.270 nan 0.000 0.484 122 C N 1.532 120.787 119.300 -0.075 0.000 2.611 122 C HA 0.019 4.479 4.460 -0.001 0.000 0.416 122 C C 1.061 176.008 174.990 -0.072 0.000 1.366 122 C CA 0.076 59.049 59.018 -0.076 0.000 1.761 122 C CB 0.210 27.927 27.740 -0.039 0.000 2.619 122 C HN 0.511 nan 8.230 nan 0.000 0.606 123 Q N 3.702 123.458 119.800 -0.074 0.000 2.189 123 Q HA 0.282 4.621 4.340 -0.001 0.000 0.223 123 Q C -0.085 175.897 176.000 -0.032 0.000 0.828 123 Q CA 0.153 55.921 55.803 -0.058 0.000 0.967 123 Q CB 0.232 28.924 28.738 -0.078 0.000 1.139 123 Q HN 0.796 nan 8.270 nan 0.000 0.497 124 I N 3.948 124.506 120.570 -0.020 0.000 2.505 124 I HA 0.068 4.238 4.170 -0.001 0.000 0.287 124 I C -1.958 174.154 176.117 -0.007 0.000 1.104 124 I CA -1.542 59.756 61.300 -0.003 0.000 1.387 124 I CB 0.201 38.206 38.000 0.008 0.000 1.404 124 I HN -0.202 nan 8.210 nan 0.000 0.528 125 P HA -0.009 nan 4.420 nan 0.000 0.266 125 P C 0.508 177.805 177.300 -0.005 0.000 1.195 125 P CA -0.069 63.027 63.100 -0.007 0.000 0.768 125 P CB 0.851 32.547 31.700 -0.007 0.000 0.838 126 A N 2.867 125.683 122.820 -0.006 0.000 1.978 126 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 126 A C 2.181 179.763 177.584 -0.004 0.000 1.170 126 A CA 2.181 54.214 52.037 -0.006 0.000 0.636 126 A CB -1.638 17.358 19.000 -0.007 0.000 0.810 126 A HN 0.634 nan 8.150 nan 0.000 0.448 127 S N 0.791 116.489 115.700 -0.004 0.000 2.402 127 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 127 S C 0.773 175.373 174.600 0.000 0.000 1.030 127 S CA 1.241 59.440 58.200 -0.003 0.000 1.003 127 S CB -0.402 62.796 63.200 -0.004 0.000 0.813 127 S HN 0.755 nan 8.310 nan 0.000 0.477 128 D N -0.558 119.844 120.400 0.004 0.000 2.795 128 D HA 0.329 4.969 4.640 -0.001 0.000 0.335 128 D C 0.024 176.333 176.300 0.015 0.000 1.262 128 D CA -0.527 53.480 54.000 0.011 0.000 0.885 128 D CB 0.601 41.412 40.800 0.018 0.000 1.047 128 D HN 0.306 nan 8.370 nan 0.000 0.500 129 M N 0.780 120.384 119.600 0.006 0.000 2.404 129 M HA 0.117 4.596 4.480 -0.001 0.000 0.271 129 M C 0.300 176.599 176.300 -0.002 0.000 1.128 129 M CA -0.298 55.003 55.300 0.001 0.000 0.982 129 M CB 0.088 32.683 32.600 -0.007 0.000 1.445 129 M HN 0.138 nan 8.290 nan 0.000 0.495 130 E N 1.321 121.521 120.200 0.002 0.000 2.529 130 E HA -0.145 4.204 4.350 -0.001 0.000 0.259 130 E C -0.198 176.400 176.600 -0.004 0.000 0.966 130 E CA 0.422 56.821 56.400 -0.001 0.000 0.937 130 E CB 0.182 29.883 29.700 0.002 0.000 0.923 130 E HN 0.470 nan 8.360 nan 0.000 0.468 131 N N 2.315 121.009 118.700 -0.010 0.000 2.741 131 N HA -0.220 4.520 4.740 -0.001 0.000 0.251 131 N C -0.856 174.643 175.510 -0.019 0.000 1.112 131 N CA 1.173 54.214 53.050 -0.014 0.000 0.750 131 N CB -1.156 37.323 38.487 -0.014 0.000 1.119 131 N HN 0.480 nan 8.380 nan 0.000 0.561 132 I N 0.763 121.320 120.570 -0.021 0.000 2.378 132 I HA 0.236 4.405 4.170 -0.001 0.000 0.291 132 I C 0.192 176.273 176.117 -0.059 0.000 0.992 132 I CA -0.287 60.995 61.300 -0.031 0.000 1.154 132 I CB 1.954 39.945 38.000 -0.016 0.000 1.315 132 I HN -0.201 nan 8.210 nan 0.000 0.448 133 T N 6.692 121.192 114.554 -0.090 0.000 2.807 133 T HA 0.572 4.922 4.350 -0.001 0.000 0.279 133 T C -0.536 174.003 174.700 -0.268 0.000 0.993 133 T CA -0.522 61.471 62.100 -0.179 0.000 0.970 133 T CB 1.502 70.260 68.868 -0.184 0.000 0.950 133 T HN 0.056 nan 8.240 nan 0.000 0.441 134 L N 3.169 124.205 121.223 -0.312 0.000 2.325 134 L HA 0.565 4.905 4.340 -0.001 0.000 0.278 134 L C -0.352 176.276 176.870 -0.403 0.000 1.023 134 L CA -0.628 54.057 54.840 -0.258 0.000 0.811 134 L CB 1.183 43.170 42.059 -0.120 0.000 1.249 134 L HN 0.745 nan 8.230 nan 0.000 0.431 135 H N 0.606 119.670 119.070 -0.010 0.000 2.771 135 H HA 0.450 5.006 4.556 -0.001 0.000 0.361 135 H C -0.983 174.318 175.328 -0.045 0.000 1.108 135 H CA -0.632 55.409 56.048 -0.011 0.000 1.201 135 H CB 2.132 31.889 29.762 -0.009 0.000 1.681 135 H HN 0.498 nan 8.280 nan 0.000 0.534 136 Q N 2.019 121.870 119.800 0.084 0.000 2.241 136 Q HA 0.620 4.959 4.340 -0.001 0.000 0.254 136 Q C -0.529 175.438 176.000 -0.054 0.000 0.917 136 Q CA -0.552 55.257 55.803 0.009 0.000 0.919 136 Q CB 1.221 29.965 28.738 0.010 0.000 1.237 136 Q HN 0.927 nan 8.270 nan 0.000 0.434 137 G N 2.252 111.000 108.800 -0.088 0.000 2.338 137 G HA2 0.159 4.119 3.960 -0.001 0.000 0.295 137 G HA3 0.159 4.119 3.960 -0.001 0.000 0.295 137 G C -2.046 172.777 174.900 -0.128 0.000 1.461 137 G CA -0.854 44.155 45.100 -0.152 0.000 0.817 137 G HN 0.617 nan 8.290 nan 0.000 0.556 138 D N -0.970 119.355 120.400 -0.124 0.000 2.225 138 D HA 0.528 5.167 4.640 -0.001 0.000 0.249 138 D C 1.379 177.649 176.300 -0.050 0.000 1.052 138 D CA -0.338 53.626 54.000 -0.060 0.000 0.909 138 D CB 1.514 42.295 40.800 -0.031 0.000 1.186 138 D HN 0.347 nan 8.370 nan 0.000 0.431 139 C N 0.708 120.036 119.300 0.048 0.000 2.489 139 C HA -0.064 4.395 4.460 -0.001 0.000 0.279 139 C C 2.564 177.662 174.990 0.180 0.000 1.266 139 C CA 0.420 59.549 59.018 0.185 0.000 1.707 139 C CB -0.895 26.970 27.740 0.208 0.000 2.059 139 C HN 0.703 nan 8.230 nan 0.000 0.481 140 S N 0.216 115.985 115.700 0.114 0.000 2.488 140 S HA -0.136 4.333 4.470 -0.001 0.000 0.246 140 S C 0.335 174.978 174.600 0.071 0.000 0.992 140 S CA 1.113 59.369 58.200 0.093 0.000 0.963 140 S CB -0.449 62.794 63.200 0.072 0.000 0.754 140 S HN 0.662 nan 8.310 nan 0.000 0.519 141 D N 0.460 120.891 120.400 0.051 0.000 2.392 141 D HA 0.298 4.938 4.640 -0.001 0.000 0.228 141 D C 0.813 177.131 176.300 0.031 0.000 1.074 141 D CA -0.322 53.688 54.000 0.017 0.000 0.838 141 D CB 0.625 41.407 40.800 -0.031 0.000 1.067 141 D HN 0.014 nan 8.370 nan 0.000 0.511 142 L N 2.523 123.775 121.223 0.048 0.000 2.275 142 L HA -0.126 4.213 4.340 -0.001 0.000 0.215 142 L C 2.233 179.085 176.870 -0.030 0.000 1.119 142 L CA 1.282 56.152 54.840 0.051 0.000 0.790 142 L CB -0.512 41.560 42.059 0.022 0.000 0.919 142 L HN 0.524 nan 8.230 nan 0.000 0.443 143 T N -4.834 109.688 114.554 -0.053 0.000 2.881 143 T HA -0.182 4.167 4.350 -0.001 0.000 0.270 143 T C 1.773 176.332 174.700 -0.235 0.000 1.068 143 T CA 1.553 63.600 62.100 -0.088 0.000 1.131 143 T CB -0.613 68.216 68.868 -0.065 0.000 0.871 143 T HN 0.183 nan 8.240 nan 0.000 0.479 144 T N 1.680 116.026 114.554 -0.347 0.000 2.653 144 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 144 T C 1.303 175.602 174.700 -0.669 0.000 1.035 144 T CA 1.842 63.578 62.100 -0.607 0.000 1.154 144 T CB -0.586 67.829 68.868 -0.754 0.000 0.862 144 T HN 0.561 nan 8.240 nan 0.000 0.441 145 F N 0.898 120.601 119.950 -0.411 0.000 2.335 145 F HA 0.171 4.697 4.527 -0.001 0.000 0.296 145 F C 2.454 178.074 175.800 -0.300 0.000 1.091 145 F CA 0.397 58.039 58.000 -0.598 0.000 1.399 145 F CB -0.275 37.812 39.000 -1.522 0.000 1.067 145 F HN 0.160 nan 8.300 nan 0.000 0.520 146 E N -0.539 119.648 120.200 -0.021 0.000 2.204 146 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 146 E C 1.597 178.345 176.600 0.247 0.000 0.989 146 E CA 1.279 57.827 56.400 0.247 0.000 0.824 146 E CB -0.387 29.433 29.700 0.201 0.000 0.756 146 E HN 0.673 nan 8.360 nan 0.000 0.477 147 H N -0.157 118.924 119.070 0.018 0.000 2.539 147 H HA 0.167 4.723 4.556 -0.001 0.000 0.267 147 H C 0.369 175.672 175.328 -0.042 0.000 0.982 147 H CA -0.501 55.538 56.048 -0.014 0.000 1.146 147 H CB 0.100 29.830 29.762 -0.053 0.000 1.382 147 H HN -0.039 nan 8.280 nan 0.000 0.577 148 L N 2.982 124.346 121.223 0.236 0.000 2.499 148 L HA 0.062 4.402 4.340 -0.001 0.000 0.273 148 L C 0.418 177.380 176.870 0.154 0.000 1.195 148 L CA 0.139 55.067 54.840 0.147 0.000 0.882 148 L CB 0.487 42.693 42.059 0.244 0.000 1.133 148 L HN 0.380 nan 8.230 nan 0.000 0.483 149 R N 1.866 122.417 120.500 0.085 0.000 2.652 149 R HA 0.165 4.504 4.340 -0.001 0.000 0.271 149 R C -0.029 176.341 176.300 0.117 0.000 1.129 149 R CA -0.695 55.453 56.100 0.080 0.000 1.200 149 R CB 0.360 30.685 30.300 0.041 0.000 1.146 149 R HN 0.447 nan 8.270 nan 0.000 0.581 150 E N 1.267 121.524 120.200 0.094 0.000 2.465 150 E HA -0.075 4.274 4.350 -0.001 0.000 0.260 150 E C -0.306 176.344 176.600 0.082 0.000 0.980 150 E CA 0.832 57.290 56.400 0.098 0.000 0.927 150 E CB 0.566 30.312 29.700 0.077 0.000 0.934 150 E HN 0.298 nan 8.360 nan 0.000 0.459 151 M N 1.241 120.882 119.600 0.069 0.000 2.578 151 M HA 0.439 4.918 4.480 -0.001 0.000 0.321 151 M C -0.082 176.157 176.300 -0.102 0.000 1.182 151 M CA -0.665 54.631 55.300 -0.008 0.000 0.965 151 M CB 2.028 34.622 32.600 -0.011 0.000 1.694 151 M HN 0.472 nan 8.290 nan 0.000 0.461 152 A N 0.742 123.494 122.820 -0.113 0.000 2.286 152 A HA 0.623 4.942 4.320 -0.001 0.000 0.286 152 A C -1.107 176.315 177.584 -0.270 0.000 1.097 152 A CA -0.318 51.669 52.037 -0.083 0.000 0.821 152 A CB 0.151 19.141 19.000 -0.017 0.000 1.076 152 A HN 0.871 nan 8.150 nan 0.000 0.490 153 H N 0.205 119.290 119.070 0.025 0.000 2.670 153 H HA 0.542 5.098 4.556 -0.001 0.000 0.361 153 H C -2.372 172.965 175.328 0.015 0.000 1.169 153 H CA -1.462 54.601 56.048 0.026 0.000 1.198 153 H CB 0.714 30.491 29.762 0.024 0.000 1.700 153 H HN 0.445 nan 8.280 nan 0.000 0.542 154 P HA 0.139 nan 4.420 nan 0.000 0.272 154 P C -1.050 176.295 177.300 0.075 0.000 1.240 154 P CA -0.380 62.814 63.100 0.158 0.000 0.791 154 P CB 0.759 32.531 31.700 0.119 0.000 0.978 155 L N 1.133 122.427 121.223 0.119 0.000 2.431 155 L HA 0.579 4.919 4.340 -0.001 0.000 0.266 155 L C -1.413 175.545 176.870 0.147 0.000 0.978 155 L CA -0.637 54.237 54.840 0.057 0.000 0.822 155 L CB 1.361 43.412 42.059 -0.014 0.000 1.310 155 L HN 0.204 nan 8.230 nan 0.000 0.409 156 I N 4.393 125.008 120.570 0.076 0.000 2.382 156 I HA 0.313 4.483 4.170 -0.001 0.000 0.286 156 I C -1.190 174.971 176.117 0.073 0.000 1.002 156 I CA -0.342 61.021 61.300 0.105 0.000 1.135 156 I CB 1.676 39.643 38.000 -0.054 0.000 1.288 156 I HN 0.464 nan 8.210 nan 0.000 0.448 157 F N 7.902 127.846 119.950 -0.010 0.000 2.411 157 F HA 0.613 5.140 4.527 -0.001 0.000 0.352 157 F C -0.519 175.118 175.800 -0.271 0.000 1.123 157 F CA -0.478 57.459 58.000 -0.106 0.000 1.044 157 F CB 0.802 39.777 39.000 -0.041 0.000 1.135 157 F HN 0.232 nan 8.300 nan 0.000 0.461 158 I N 5.172 125.501 120.570 -0.401 0.000 2.378 158 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 158 I C -1.045 174.880 176.117 -0.321 0.000 0.992 158 I CA -0.796 60.355 61.300 -0.249 0.000 1.154 158 I CB 1.680 39.601 38.000 -0.132 0.000 1.315 158 I HN 0.478 nan 8.210 nan 0.000 0.448 159 D N 5.488 125.761 120.400 -0.211 0.000 2.347 159 D HA 0.190 4.829 4.640 -0.001 0.000 0.235 159 D C 0.166 176.333 176.300 -0.222 0.000 1.149 159 D CA 0.003 53.906 54.000 -0.162 0.000 0.850 159 D CB 0.717 41.489 40.800 -0.046 0.000 1.061 159 D HN 0.342 nan 8.370 nan 0.000 0.487 160 N N 2.669 121.208 118.700 -0.267 0.000 2.177 160 N HA 0.157 4.896 4.740 -0.001 0.000 0.218 160 N C 0.271 175.512 175.510 -0.448 0.000 1.182 160 N CA 0.045 52.919 53.050 -0.294 0.000 0.882 160 N CB 1.266 39.717 38.487 -0.060 0.000 1.052 160 N HN 0.470 nan 8.380 nan 0.000 0.519 161 A N -0.230 122.302 122.820 -0.481 0.000 2.013 161 A HA 0.119 4.438 4.320 -0.001 0.000 0.204 161 A C 0.189 177.748 177.584 -0.043 0.000 1.262 161 A CA 0.636 52.576 52.037 -0.161 0.000 0.800 161 A CB -0.284 18.718 19.000 0.004 0.000 0.909 161 A HN 0.436 nan 8.150 nan 0.000 0.472 162 H N -1.764 117.425 119.070 0.198 0.000 2.992 162 H HA -0.146 4.409 4.556 -0.001 0.000 0.266 162 H C 0.232 175.776 175.328 0.360 0.000 1.200 162 H CA 0.309 56.541 56.048 0.308 0.000 1.135 162 H CB -2.136 27.742 29.762 0.192 0.000 1.282 162 H HN 0.776 nan 8.280 nan 0.000 0.351 163 A N 0.811 123.822 122.820 0.317 0.000 2.303 163 A HA 0.573 4.892 4.320 -0.001 0.000 0.320 163 A C 0.871 178.591 177.584 0.227 0.000 1.192 163 A CA 0.055 52.250 52.037 0.264 0.000 0.821 163 A CB 0.712 19.828 19.000 0.194 0.000 1.188 163 A HN 0.471 nan 8.150 nan 0.000 0.492 164 N N 1.488 120.308 118.700 0.200 0.000 2.735 164 N HA -0.162 4.577 4.740 -0.001 0.000 0.248 164 N C 0.832 176.428 175.510 0.144 0.000 1.083 164 N CA 1.508 54.651 53.050 0.156 0.000 0.703 164 N CB -1.393 37.175 38.487 0.135 0.000 1.005 164 N HN 0.677 nan 8.380 nan 0.000 0.550 165 T N -1.149 113.495 114.554 0.150 0.000 2.737 165 T HA -0.058 4.292 4.350 -0.001 0.000 0.265 165 T C 1.399 176.040 174.700 -0.099 0.000 1.038 165 T CA 1.618 63.771 62.100 0.087 0.000 1.144 165 T CB -0.345 68.627 68.868 0.173 0.000 0.866 165 T HN 0.397 nan 8.240 nan 0.000 0.434 166 F N 1.915 121.889 119.950 0.039 0.000 2.234 166 F HA -0.010 4.516 4.527 -0.001 0.000 0.299 166 F C 2.451 178.257 175.800 0.009 0.000 1.087 166 F CA 0.493 58.479 58.000 -0.023 0.000 1.340 166 F CB -0.363 38.617 39.000 -0.033 0.000 1.031 166 F HN 0.115 nan 8.300 nan 0.000 0.500 167 N N 0.425 119.207 118.700 0.136 0.000 2.270 167 N HA -0.074 4.665 4.740 -0.001 0.000 0.181 167 N C 1.987 177.516 175.510 0.032 0.000 1.016 167 N CA 1.069 54.164 53.050 0.075 0.000 0.870 167 N CB -0.237 38.282 38.487 0.053 0.000 0.979 167 N HN 0.295 nan 8.380 nan 0.000 0.431 168 I N 0.858 121.417 120.570 -0.017 0.000 2.252 168 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 168 I C 2.478 178.514 176.117 -0.135 0.000 1.102 168 I CA 0.788 62.011 61.300 -0.129 0.000 1.385 168 I CB -0.127 37.781 38.000 -0.154 0.000 1.064 168 I HN 0.065 nan 8.210 nan 0.000 0.414 169 M N 0.890 120.311 119.600 -0.299 0.000 2.108 169 M HA -0.286 4.193 4.480 -0.001 0.000 0.261 169 M C 2.375 178.514 176.300 -0.267 0.000 1.066 169 M CA 1.893 56.720 55.300 -0.789 0.000 1.107 169 M CB -0.167 31.791 32.600 -1.069 0.000 1.356 169 M HN 0.060 nan 8.290 nan 0.000 0.406 170 K N -0.795 119.647 120.400 0.070 0.000 2.026 170 K HA -0.269 4.051 4.320 -0.001 0.000 0.208 170 K C 1.888 178.446 176.600 -0.070 0.000 1.048 170 K CA 2.055 58.405 56.287 0.105 0.000 0.929 170 K CB -0.657 31.884 32.500 0.067 0.000 0.713 170 K HN 0.591 nan 8.250 nan 0.000 0.439 171 W N 1.215 122.366 121.300 -0.250 0.000 2.338 171 W HA -0.182 4.477 4.660 -0.001 0.000 0.304 171 W C 1.889 178.229 176.519 -0.298 0.000 1.212 171 W CA 2.307 59.447 57.345 -0.342 0.000 1.264 171 W CB -0.317 28.979 29.460 -0.273 0.000 1.142 171 W HN 0.225 nan 8.180 nan 0.000 0.512 172 A N -0.252 122.401 122.820 -0.278 0.000 1.930 172 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 172 A C 1.983 179.313 177.584 -0.424 0.000 1.175 172 A CA 1.996 53.732 52.037 -0.502 0.000 0.627 172 A CB -1.072 17.757 19.000 -0.285 0.000 0.815 172 A HN 0.201 nan 8.150 nan 0.000 0.443 173 V N 0.424 120.160 119.914 -0.297 0.000 2.453 173 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 173 V C 1.900 177.867 176.094 -0.211 0.000 1.048 173 V CA 2.178 64.365 62.300 -0.189 0.000 1.049 173 V CB -0.607 31.170 31.823 -0.076 0.000 0.672 173 V HN 0.472 nan 8.190 nan 0.000 0.457 174 D N -1.379 118.842 120.400 -0.297 0.000 2.249 174 D HA -0.030 4.610 4.640 -0.001 0.000 0.205 174 D C 1.712 177.984 176.300 -0.046 0.000 0.962 174 D CA 1.226 55.098 54.000 -0.213 0.000 0.860 174 D CB -0.005 40.599 40.800 -0.327 0.000 0.955 174 D HN 0.629 nan 8.370 nan 0.000 0.505 175 H N -1.885 116.882 119.070 -0.505 0.000 3.360 175 H HA 0.202 4.758 4.556 -0.001 0.000 0.262 175 H C 1.024 176.046 175.328 -0.508 0.000 1.149 175 H CA -0.162 55.574 56.048 -0.520 0.000 1.181 175 H CB 1.595 30.936 29.762 -0.702 0.000 1.564 175 H HN -0.057 nan 8.280 nan 0.000 0.565 176 L N -0.028 120.945 121.223 -0.415 0.000 2.678 176 L HA 0.326 4.666 4.340 -0.001 0.000 0.187 176 L C -0.466 176.404 176.870 -0.000 0.000 1.073 176 L CA 0.490 55.187 54.840 -0.238 0.000 0.883 176 L CB 0.319 42.121 42.059 -0.428 0.000 1.501 176 L HN -0.053 nan 8.230 nan 0.000 0.488 177 L N 1.548 122.734 121.223 -0.062 0.000 2.397 177 L HA 0.277 4.616 4.340 -0.001 0.000 0.271 177 L C -0.007 176.843 176.870 -0.034 0.000 1.148 177 L CA 0.046 54.906 54.840 0.032 0.000 0.825 177 L CB 0.777 42.839 42.059 0.004 0.000 1.117 177 L HN 0.244 nan 8.230 nan 0.000 0.456 178 E N 1.252 121.423 120.200 -0.049 0.000 2.303 178 E HA 0.250 4.599 4.350 -0.001 0.000 0.254 178 E C -0.793 175.769 176.600 -0.063 0.000 0.979 178 E CA -0.983 55.337 56.400 -0.132 0.000 0.843 178 E CB 1.227 30.741 29.700 -0.310 0.000 1.245 178 E HN 0.466 nan 8.360 nan 0.000 0.413 179 E N -0.068 120.090 120.200 -0.070 0.000 2.465 179 E HA -0.012 4.337 4.350 -0.001 0.000 0.260 179 E C 0.446 177.026 176.600 -0.033 0.000 0.980 179 E CA 1.093 57.463 56.400 -0.051 0.000 0.927 179 E CB 0.125 29.797 29.700 -0.047 0.000 0.934 179 E HN 0.757 nan 8.360 nan 0.000 0.459 180 G N 4.141 112.911 108.800 -0.051 0.000 2.225 180 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 180 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 180 G C -0.101 174.769 174.900 -0.049 0.000 0.988 180 G CA 0.218 45.286 45.100 -0.053 0.000 0.625 180 G HN 0.631 nan 8.290 nan 0.000 0.527 181 D N -0.009 120.397 120.400 0.009 0.000 2.372 181 D HA 0.502 5.141 4.640 -0.001 0.000 0.243 181 D C 0.193 176.505 176.300 0.020 0.000 1.121 181 D CA 0.215 54.283 54.000 0.113 0.000 0.898 181 D CB 0.412 41.319 40.800 0.179 0.000 1.202 181 D HN 0.239 nan 8.370 nan 0.000 0.428 182 Y N 0.394 120.787 120.300 0.154 0.000 2.334 182 Y HA 0.383 4.932 4.550 -0.001 0.000 0.328 182 Y C -0.226 175.823 175.900 0.248 0.000 1.130 182 Y CA -0.784 57.425 58.100 0.180 0.000 1.163 182 Y CB 1.148 39.698 38.460 0.150 0.000 1.207 182 Y HN 0.217 nan 8.280 nan 0.000 0.471 183 F N 4.746 124.841 119.950 0.243 0.000 2.496 183 F HA 0.624 5.150 4.527 -0.001 0.000 0.341 183 F C -1.318 174.619 175.800 0.228 0.000 1.134 183 F CA -0.772 57.358 58.000 0.217 0.000 0.968 183 F CB 0.409 39.434 39.000 0.043 0.000 1.205 183 F HN 0.290 nan 8.300 nan 0.000 0.436 184 I N 7.178 127.797 120.570 0.082 0.000 2.433 184 I HA 0.411 4.580 4.170 -0.001 0.000 0.292 184 I C -0.745 175.422 176.117 0.084 0.000 1.001 184 I CA -0.753 60.646 61.300 0.165 0.000 1.119 184 I CB 2.123 40.238 38.000 0.191 0.000 1.289 184 I HN 0.447 nan 8.210 nan 0.000 0.438 185 I N 5.919 126.597 120.570 0.180 0.000 2.405 185 I HA 0.237 4.406 4.170 -0.001 0.000 0.280 185 I C -0.059 176.158 176.117 0.165 0.000 1.027 185 I CA -0.447 60.963 61.300 0.182 0.000 1.161 185 I CB 0.887 39.056 38.000 0.282 0.000 1.300 185 I HN 0.536 nan 8.210 nan 0.000 0.463 186 E N 6.016 126.316 120.200 0.167 0.000 2.373 186 E HA 0.077 4.426 4.350 -0.001 0.000 0.267 186 E C -0.145 176.561 176.600 0.176 0.000 1.032 186 E CA -0.145 56.356 56.400 0.168 0.000 0.889 186 E CB 0.805 30.606 29.700 0.169 0.000 0.984 186 E HN 0.583 nan 8.360 nan 0.000 0.425 187 D N 0.712 121.151 120.400 0.065 0.000 3.322 187 D HA -0.252 4.388 4.640 -0.001 0.000 0.190 187 D C 1.259 177.509 176.300 -0.083 0.000 1.485 187 D CA 1.727 55.727 54.000 -0.000 0.000 2.184 187 D CB -0.594 40.180 40.800 -0.043 0.000 1.315 187 D HN 0.423 nan 8.370 nan 0.000 0.435 188 M N 0.361 119.779 119.600 -0.303 0.000 2.447 188 M HA 0.166 4.645 4.480 -0.001 0.000 0.264 188 M C 2.467 178.363 176.300 -0.674 0.000 1.095 188 M CA 0.461 55.359 55.300 -0.670 0.000 1.125 188 M CB -0.351 31.505 32.600 -1.239 0.000 1.389 188 M HN 0.219 nan 8.290 nan 0.000 0.459 189 I N 0.714 121.093 120.570 -0.320 0.000 2.142 189 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 189 I C -0.596 175.365 176.117 -0.261 0.000 1.078 189 I CA 1.681 62.896 61.300 -0.141 0.000 1.343 189 I CB -1.617 36.484 38.000 0.170 0.000 1.046 189 I HN 0.134 nan 8.210 nan 0.000 0.405 190 P HA -0.215 nan 4.420 nan 0.000 0.216 190 P C 1.246 178.305 177.300 -0.402 0.000 1.154 190 P CA 1.764 64.688 63.100 -0.293 0.000 0.865 190 P CB -0.131 31.342 31.700 -0.379 0.000 0.789 191 Y N -2.722 117.395 120.300 -0.306 0.000 2.200 191 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 191 Y C 2.404 178.151 175.900 -0.255 0.000 1.137 191 Y CA 0.840 58.702 58.100 -0.396 0.000 1.163 191 Y CB -1.091 37.212 38.460 -0.262 0.000 0.988 191 Y HN -0.017 nan 8.280 nan 0.000 0.518 192 W N -1.144 120.134 121.300 -0.038 0.000 2.350 192 W HA -0.258 4.402 4.660 -0.001 0.000 0.289 192 W C 2.344 178.745 176.519 -0.198 0.000 1.215 192 W CA 0.988 58.300 57.345 -0.056 0.000 1.236 192 W CB -1.454 27.957 29.460 -0.083 0.000 1.130 192 W HN 0.198 nan 8.180 nan 0.000 0.541 193 Y N 1.180 121.284 120.300 -0.327 0.000 2.263 193 Y HA -0.154 4.395 4.550 -0.001 0.000 0.292 193 Y C 2.777 178.602 175.900 -0.125 0.000 1.130 193 Y CA 2.234 60.195 58.100 -0.232 0.000 1.179 193 Y CB -0.668 37.637 38.460 -0.258 0.000 0.998 193 Y HN -0.089 nan 8.280 nan 0.000 0.532 194 R N -0.988 119.330 120.500 -0.304 0.000 2.073 194 R HA -0.200 4.139 4.340 -0.001 0.000 0.234 194 R C 1.857 178.006 176.300 -0.252 0.000 1.134 194 R CA 2.252 58.106 56.100 -0.410 0.000 0.952 194 R CB -0.733 29.213 30.300 -0.590 0.000 0.850 194 R HN 0.493 nan 8.270 nan 0.000 0.433 195 Y N -1.568 118.741 120.300 0.015 0.000 2.420 195 Y HA 0.249 4.798 4.550 -0.001 0.000 0.292 195 Y C 0.803 176.716 175.900 0.022 0.000 1.119 195 Y CA -0.121 58.006 58.100 0.045 0.000 1.229 195 Y CB 0.591 39.126 38.460 0.125 0.000 1.026 195 Y HN 0.187 nan 8.280 nan 0.000 0.554 196 A N -0.105 122.806 122.820 0.152 0.000 3.474 196 A HA 0.303 4.623 4.320 -0.001 0.000 0.251 196 A C -2.175 175.452 177.584 0.072 0.000 1.062 196 A CA -0.921 51.171 52.037 0.092 0.000 0.945 196 A CB -0.042 19.022 19.000 0.106 0.000 1.296 196 A HN -0.069 nan 8.150 nan 0.000 0.592 197 P HA -0.273 nan 4.420 nan 0.000 0.215 197 P C 1.548 178.923 177.300 0.125 0.000 1.157 197 P CA 1.368 64.459 63.100 -0.016 0.000 0.874 197 P CB 0.232 31.769 31.700 -0.271 0.000 0.790 198 Q N -0.338 119.481 119.800 0.032 0.000 2.030 198 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 198 Q C 2.380 178.345 176.000 -0.058 0.000 0.986 198 Q CA 1.443 57.250 55.803 0.006 0.000 0.843 198 Q CB -0.534 28.192 28.738 -0.019 0.000 0.904 198 Q HN 0.208 nan 8.270 nan 0.000 0.420 199 L N -0.205 120.937 121.223 -0.136 0.000 2.056 199 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 199 L C 2.438 178.999 176.870 -0.515 0.000 1.078 199 L CA 0.906 55.491 54.840 -0.425 0.000 0.749 199 L CB -0.460 41.294 42.059 -0.508 0.000 0.901 199 L HN 0.281 nan 8.230 nan 0.000 0.433 200 F N 0.617 120.394 119.950 -0.289 0.000 2.126 200 F HA -0.272 4.254 4.527 -0.001 0.000 0.299 200 F C 2.626 178.412 175.800 -0.023 0.000 1.096 200 F CA 1.858 59.793 58.000 -0.110 0.000 1.255 200 F CB -0.265 38.854 39.000 0.198 0.000 0.997 200 F HN -0.042 nan 8.300 nan 0.000 0.479 201 S N -0.265 115.453 115.700 0.029 0.000 2.368 201 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 201 S C 1.891 176.431 174.600 -0.101 0.000 1.030 201 S CA 1.324 59.511 58.200 -0.021 0.000 0.999 201 S CB -0.416 62.853 63.200 0.115 0.000 0.844 201 S HN 0.487 nan 8.310 nan 0.000 0.459 202 E N 0.139 120.275 120.200 -0.106 0.000 2.038 202 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 202 E C 1.783 178.386 176.600 0.005 0.000 1.000 202 E CA 1.491 57.858 56.400 -0.055 0.000 0.803 202 E CB -0.181 29.477 29.700 -0.072 0.000 0.750 202 E HN 0.661 nan 8.360 nan 0.000 0.448 203 Y N 0.151 120.244 120.300 -0.345 0.000 2.153 203 Y HA -0.176 4.373 4.550 -0.001 0.000 0.289 203 Y C 2.543 178.275 175.900 -0.280 0.000 1.127 203 Y CA 0.107 57.909 58.100 -0.497 0.000 1.131 203 Y CB -0.052 37.729 38.460 -1.131 0.000 0.995 203 Y HN 0.093 nan 8.280 nan 0.000 0.505 204 L N -0.232 120.858 121.223 -0.222 0.000 2.043 204 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 204 L C 2.580 179.519 176.870 0.116 0.000 1.075 204 L CA 1.626 56.461 54.840 -0.009 0.000 0.752 204 L CB -0.986 40.897 42.059 -0.293 0.000 0.891 204 L HN 0.353 nan 8.230 nan 0.000 0.432 205 G N -1.044 107.760 108.800 0.006 0.000 2.450 205 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 205 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 205 G C 1.627 176.538 174.900 0.018 0.000 1.130 205 G CA 0.704 45.814 45.100 0.016 0.000 0.760 205 G HN 0.534 nan 8.290 nan 0.000 0.557 206 A N 0.067 122.883 122.820 -0.007 0.000 2.125 206 A HA 0.190 4.510 4.320 -0.001 0.000 0.219 206 A C 1.652 179.081 177.584 -0.259 0.000 1.156 206 A CA 0.725 52.670 52.037 -0.152 0.000 0.671 206 A CB -0.416 18.429 19.000 -0.259 0.000 0.794 206 A HN 0.328 nan 8.150 nan 0.000 0.459 207 F N 0.048 119.962 119.950 -0.061 0.000 2.692 207 F HA 0.126 4.653 4.527 -0.001 0.000 0.303 207 F C 2.116 177.886 175.800 -0.049 0.000 1.114 207 F CA 0.254 58.219 58.000 -0.058 0.000 1.361 207 F CB -0.032 38.940 39.000 -0.046 0.000 1.063 207 F HN 0.332 nan 8.300 nan 0.000 0.550 208 R N 0.009 120.554 120.500 0.075 0.000 2.120 208 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 208 R C 0.646 176.957 176.300 0.018 0.000 1.123 208 R CA 1.893 58.019 56.100 0.043 0.000 0.975 208 R CB -0.608 29.701 30.300 0.015 0.000 0.866 208 R HN 0.149 nan 8.270 nan 0.000 0.446 209 D N 0.897 121.293 120.400 -0.006 0.000 2.347 209 D HA -0.035 4.605 4.640 -0.001 0.000 0.213 209 D C 1.765 178.058 176.300 -0.013 0.000 0.985 209 D CA 1.183 55.172 54.000 -0.019 0.000 0.879 209 D CB 0.767 41.542 40.800 -0.041 0.000 0.919 209 D HN 0.392 nan 8.370 nan 0.000 0.526 210 V N -3.155 116.765 119.914 0.011 0.000 3.473 210 V HA 0.324 4.443 4.120 -0.001 0.000 0.253 210 V C 0.518 176.627 176.094 0.025 0.000 1.340 210 V CA -0.153 62.154 62.300 0.011 0.000 1.103 210 V CB 0.554 32.384 31.823 0.013 0.000 0.881 210 V HN -0.134 nan 8.190 nan 0.000 0.451 211 L N 1.904 123.161 121.223 0.056 0.000 2.370 211 L HA 0.826 5.165 4.340 -0.001 0.000 0.266 211 L C -0.365 176.524 176.870 0.033 0.000 1.002 211 L CA -0.234 54.626 54.840 0.033 0.000 0.818 211 L CB 2.387 44.462 42.059 0.027 0.000 1.325 211 L HN 0.386 nan 8.230 nan 0.000 0.418 212 S N 1.939 117.648 115.700 0.016 0.000 2.568 212 S HA 0.641 5.110 4.470 -0.001 0.000 0.293 212 S C -0.673 173.953 174.600 0.042 0.000 1.089 212 S CA -0.865 57.349 58.200 0.024 0.000 0.945 212 S CB 2.020 65.224 63.200 0.007 0.000 1.077 212 S HN 0.665 nan 8.310 nan 0.000 0.485 213 M N 2.896 122.530 119.600 0.056 0.000 2.105 213 M HA 0.270 4.749 4.480 -0.001 0.000 0.350 213 M C -0.726 175.621 176.300 0.079 0.000 1.308 213 M CA -0.189 55.161 55.300 0.084 0.000 1.108 213 M CB 0.285 32.934 32.600 0.081 0.000 1.622 213 M HN 0.789 nan 8.290 nan 0.000 0.468 214 D N 5.691 126.166 120.400 0.124 0.000 2.344 214 D HA 0.065 4.704 4.640 -0.001 0.000 0.253 214 D C 0.692 177.042 176.300 0.084 0.000 1.255 214 D CA -0.030 54.046 54.000 0.126 0.000 0.894 214 D CB 0.746 41.720 40.800 0.290 0.000 1.067 214 D HN 0.675 nan 8.370 nan 0.000 0.492 215 M N 3.791 123.402 119.600 0.018 0.000 2.619 215 M HA -0.061 4.419 4.480 -0.001 0.000 0.251 215 M C 1.564 177.823 176.300 -0.068 0.000 1.106 215 M CA 0.170 55.465 55.300 -0.007 0.000 1.086 215 M CB -0.532 32.062 32.600 -0.009 0.000 1.465 215 M HN 0.397 nan 8.290 nan 0.000 0.506 216 L N -0.607 120.509 121.223 -0.178 0.000 2.156 216 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 216 L C 1.471 178.108 176.870 -0.388 0.000 1.095 216 L CA 1.991 56.608 54.840 -0.372 0.000 0.770 216 L CB -0.438 41.225 42.059 -0.660 0.000 0.914 216 L HN 0.257 nan 8.230 nan 0.000 0.439 217 Y N -2.564 117.765 120.300 0.048 0.000 2.535 217 Y HA 0.351 4.901 4.550 -0.001 0.000 0.264 217 Y C 2.235 178.134 175.900 -0.002 0.000 1.087 217 Y CA 0.163 58.268 58.100 0.008 0.000 1.285 217 Y CB -0.233 38.219 38.460 -0.014 0.000 1.200 217 Y HN 0.088 nan 8.280 nan 0.000 0.514 218 A N 0.425 123.334 122.820 0.148 0.000 2.121 218 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 218 A C 1.339 178.958 177.584 0.058 0.000 1.154 218 A CA 1.420 53.519 52.037 0.104 0.000 0.679 218 A CB -0.326 18.734 19.000 0.101 0.000 0.795 218 A HN 0.335 nan 8.150 nan 0.000 0.458 219 N N -0.861 117.865 118.700 0.043 0.000 2.204 219 N HA 0.287 5.026 4.740 -0.001 0.000 0.219 219 N C 0.935 176.456 175.510 0.018 0.000 1.151 219 N CA 0.759 53.822 53.050 0.021 0.000 0.867 219 N CB 0.659 39.152 38.487 0.011 0.000 1.043 219 N HN 0.410 nan 8.380 nan 0.000 0.516 220 A N -0.118 122.721 122.820 0.032 0.000 2.267 220 A HA 0.223 4.543 4.320 -0.001 0.000 0.213 220 A C 0.894 178.478 177.584 -0.000 0.000 1.192 220 A CA 0.201 52.255 52.037 0.029 0.000 0.851 220 A CB 0.274 19.319 19.000 0.075 0.000 0.881 220 A HN 0.172 nan 8.150 nan 0.000 0.494 221 S N -1.593 114.099 115.700 -0.013 0.000 2.550 221 S HA 0.385 4.855 4.470 -0.001 0.000 0.270 221 S C 0.742 175.328 174.600 -0.023 0.000 1.145 221 S CA 0.464 58.645 58.200 -0.031 0.000 0.852 221 S CB 1.050 64.214 63.200 -0.061 0.000 1.119 221 S HN 0.754 nan 8.310 nan 0.000 0.465 222 S N 1.802 117.490 115.700 -0.021 0.000 2.406 222 S HA -0.078 4.391 4.470 -0.001 0.000 0.228 222 S C 1.481 176.077 174.600 -0.007 0.000 1.020 222 S CA 0.929 59.120 58.200 -0.015 0.000 0.965 222 S CB -0.665 62.531 63.200 -0.007 0.000 0.798 222 S HN 0.766 nan 8.310 nan 0.000 0.488 223 Q N 0.511 120.308 119.800 -0.006 0.000 2.172 223 Q HA 0.213 4.552 4.340 -0.001 0.000 0.200 223 Q C 1.922 177.933 176.000 0.017 0.000 0.964 223 Q CA 1.130 56.940 55.803 0.012 0.000 0.855 223 Q CB -0.245 28.500 28.738 0.011 0.000 0.918 223 Q HN 0.558 nan 8.270 nan 0.000 0.444 224 L N 0.496 121.714 121.223 -0.007 0.000 2.567 224 L HA 0.076 4.415 4.340 -0.001 0.000 0.225 224 L C 0.350 177.234 176.870 0.022 0.000 1.119 224 L CA -0.441 54.399 54.840 -0.001 0.000 0.871 224 L CB -0.090 41.926 42.059 -0.072 0.000 1.036 224 L HN 0.127 nan 8.230 nan 0.000 0.459 225 D N 2.140 122.545 120.400 0.008 0.000 3.061 225 D HA -0.178 4.461 4.640 -0.001 0.000 0.226 225 D C 0.731 177.045 176.300 0.024 0.000 1.168 225 D CA 0.766 54.769 54.000 0.005 0.000 0.822 225 D CB 0.252 41.037 40.800 -0.024 0.000 1.152 225 D HN 0.109 nan 8.370 nan 0.000 0.555 226 R N 1.736 122.262 120.500 0.043 0.000 3.758 226 R HA -0.197 4.142 4.340 -0.001 0.000 0.299 226 R C 0.964 177.344 176.300 0.132 0.000 1.182 226 R CA 0.953 57.096 56.100 0.071 0.000 0.809 226 R CB -1.706 28.617 30.300 0.039 0.000 1.249 226 R HN 0.541 nan 8.270 nan 0.000 0.497 227 G N -0.815 108.067 108.800 0.136 0.000 3.651 227 G HA2 0.292 4.252 3.960 -0.001 0.000 0.267 227 G HA3 0.292 4.252 3.960 -0.001 0.000 0.267 227 G C -0.090 174.931 174.900 0.201 0.000 1.009 227 G CA -0.088 45.122 45.100 0.184 0.000 0.866 227 G HN 0.067 nan 8.290 nan 0.000 0.488 228 V N 3.045 123.075 119.914 0.193 0.000 2.339 228 V HA 0.436 4.555 4.120 -0.001 0.000 0.261 228 V C 0.005 176.271 176.094 0.288 0.000 1.058 228 V CA -0.229 62.226 62.300 0.258 0.000 0.897 228 V CB 0.502 32.480 31.823 0.258 0.000 1.052 228 V HN 0.163 nan 8.190 nan 0.000 0.480 229 L N 6.043 127.447 121.223 0.301 0.000 2.322 229 L HA 0.844 5.184 4.340 -0.001 0.000 0.269 229 L C 0.074 177.016 176.870 0.121 0.000 1.012 229 L CA -0.921 54.038 54.840 0.198 0.000 0.815 229 L CB 1.884 44.044 42.059 0.168 0.000 1.295 229 L HN 0.702 nan 8.230 nan 0.000 0.438 230 R N 0.325 120.794 120.500 -0.052 0.000 2.739 230 R HA 0.629 4.968 4.340 -0.001 0.000 0.271 230 R C -1.159 175.064 176.300 -0.127 0.000 1.010 230 R CA -1.136 54.816 56.100 -0.246 0.000 0.897 230 R CB 1.709 31.567 30.300 -0.738 0.000 1.236 230 R HN 0.428 nan 8.270 nan 0.000 0.466 231 R N 1.482 121.914 120.500 -0.113 0.000 2.442 231 R HA 0.306 4.645 4.340 -0.001 0.000 0.291 231 R C -0.799 175.459 176.300 -0.069 0.000 1.069 231 R CA -0.131 55.930 56.100 -0.064 0.000 1.022 231 R CB 0.996 31.269 30.300 -0.046 0.000 0.976 231 R HN 0.510 nan 8.270 nan 0.000 0.443 232 V N 3.921 123.808 119.914 -0.046 0.000 3.211 232 V HA 0.519 4.638 4.120 -0.001 0.000 0.319 232 V C 1.034 177.107 176.094 -0.036 0.000 1.096 232 V CA 0.208 62.484 62.300 -0.039 0.000 1.029 232 V CB 1.608 33.415 31.823 -0.027 0.000 1.137 232 V HN 1.063 nan 8.190 nan 0.000 0.453 233 A N 1.485 124.286 122.820 -0.031 0.000 2.037 233 A HA 0.566 4.885 4.320 -0.001 0.000 0.200 233 A C 0.725 178.291 177.584 -0.031 0.000 1.230 233 A CA 1.657 53.676 52.037 -0.030 0.000 0.695 233 A CB -0.536 18.449 19.000 -0.025 0.000 0.883 233 A HN 1.933 nan 8.150 nan 0.000 0.502 234 A N 0.000 122.804 122.820 -0.027 0.000 2.254 234 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 234 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 234 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486