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 2q3l_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSSNLHGIA IGIERSQDDF YLAFKAVGKL THEDYEQXTP LLESALAGIK DATA SEQUENCE TPEIVALIDI TELDGLSLHA AWDDLKLGLK HGKEFKRVAI IGQGELQEWA DATA SEQUENCE TRVANWFTPG EFKFFEDKRD ALDWLC 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.103 45.100 0.006 0.000 0.502 3 S N 2.711 118.433 115.700 0.037 0.000 2.665 3 S HA 0.274 4.746 4.470 0.002 0.000 0.235 3 S C -0.074 174.564 174.600 0.064 0.000 1.084 3 S CA -0.880 57.350 58.200 0.050 0.000 1.151 3 S CB -0.556 62.666 63.200 0.036 0.000 1.151 3 S HN 0.828 nan 8.310 nan 0.000 0.461 4 N N 1.655 120.402 118.700 0.079 0.000 2.458 4 N HA 0.066 4.807 4.740 0.002 0.000 0.258 4 N C -0.287 175.324 175.510 0.168 0.000 1.219 4 N CA -0.448 52.660 53.050 0.098 0.000 0.902 4 N CB 0.672 39.205 38.487 0.076 0.000 1.076 4 N HN 0.443 nan 8.380 nan 0.000 0.455 5 L N 2.249 123.540 121.223 0.114 0.000 2.367 5 L HA 0.262 4.603 4.340 0.002 0.000 0.275 5 L C -0.181 176.777 176.870 0.147 0.000 1.129 5 L CA 0.151 55.038 54.840 0.077 0.000 0.839 5 L CB -0.059 42.018 42.059 0.031 0.000 1.133 5 L HN 0.953 nan 8.230 nan 0.000 0.453 6 H N 2.315 121.391 119.070 0.010 0.000 3.014 6 H HA 0.951 5.508 4.556 0.002 0.000 0.337 6 H C -0.507 174.821 175.328 -0.000 0.000 1.320 6 H CA -0.691 55.363 56.048 0.010 0.000 1.128 6 H CB 1.382 31.154 29.762 0.016 0.000 1.862 6 H HN 0.849 nan 8.280 nan 0.000 0.536 7 G N -0.217 108.609 108.800 0.042 0.000 2.337 7 G HA2 0.352 4.314 3.960 0.002 0.000 0.298 7 G HA3 0.352 4.314 3.960 0.002 0.000 0.298 7 G C -1.975 172.916 174.900 -0.015 0.000 1.335 7 G CA -0.692 44.391 45.100 -0.028 0.000 0.875 7 G HN 0.710 nan 8.290 nan 0.000 0.579 8 I N 0.818 121.356 120.570 -0.054 0.000 2.418 8 I HA 0.621 4.792 4.170 0.002 0.000 0.287 8 I C 0.511 176.613 176.117 -0.024 0.000 1.008 8 I CA -0.935 60.342 61.300 -0.039 0.000 1.104 8 I CB 1.971 39.906 38.000 -0.110 0.000 1.264 8 I HN 0.811 nan 8.210 nan 0.000 0.438 9 A N 7.495 130.316 122.820 0.003 0.000 2.290 9 A HA 0.782 5.103 4.320 0.002 0.000 0.310 9 A C -0.754 176.806 177.584 -0.041 0.000 1.202 9 A CA -0.411 51.611 52.037 -0.024 0.000 0.837 9 A CB 0.923 19.911 19.000 -0.019 0.000 1.139 9 A HN 0.777 nan 8.150 nan 0.000 0.509 10 I N 2.050 122.552 120.570 -0.114 0.000 2.545 10 I HA 0.766 4.937 4.170 0.002 0.000 0.292 10 I C 0.107 176.078 176.117 -0.245 0.000 1.040 10 I CA -0.105 61.033 61.300 -0.270 0.000 1.068 10 I CB 2.021 39.849 38.000 -0.287 0.000 1.251 10 I HN 0.786 nan 8.210 nan 0.000 0.424 11 G N 6.810 115.428 108.800 -0.303 0.000 2.649 11 G HA2 0.560 4.521 3.960 0.002 0.000 0.290 11 G HA3 0.560 4.521 3.960 0.002 0.000 0.290 11 G C -1.791 172.944 174.900 -0.274 0.000 1.426 11 G CA -0.643 44.316 45.100 -0.235 0.000 0.794 11 G HN 0.523 nan 8.290 nan 0.000 0.483 12 I N 1.198 121.623 120.570 -0.241 0.000 2.378 12 I HA 0.414 4.585 4.170 0.002 0.000 0.291 12 I C -0.456 175.506 176.117 -0.258 0.000 0.992 12 I CA -0.646 60.499 61.300 -0.259 0.000 1.154 12 I CB 1.816 39.669 38.000 -0.245 0.000 1.315 12 I HN 0.271 nan 8.210 nan 0.000 0.448 13 E N 5.623 125.550 120.200 -0.456 0.000 2.355 13 E HA 0.554 4.906 4.350 0.002 0.000 0.261 13 E C -0.965 175.406 176.600 -0.382 0.000 0.943 13 E CA -0.984 55.118 56.400 -0.496 0.000 0.806 13 E CB 2.737 31.978 29.700 -0.766 0.000 1.286 13 E HN 0.440 nan 8.360 nan 0.000 0.424 14 R N -0.114 120.289 120.500 -0.161 0.000 2.670 14 R HA 0.460 4.802 4.340 0.002 0.000 0.289 14 R C -1.152 175.201 176.300 0.088 0.000 0.965 14 R CA -0.338 55.705 56.100 -0.095 0.000 0.899 14 R CB 1.491 31.683 30.300 -0.180 0.000 1.173 14 R HN 0.378 nan 8.270 nan 0.000 0.456 15 S N 2.963 118.720 115.700 0.094 0.000 2.745 15 S HA 0.247 4.718 4.470 0.002 0.000 0.283 15 S C -0.512 174.055 174.600 -0.055 0.000 1.170 15 S CA -0.265 57.969 58.200 0.056 0.000 1.119 15 S CB 0.468 63.703 63.200 0.058 0.000 1.035 15 S HN 0.948 nan 8.310 nan 0.000 0.483 16 Q N 2.255 122.009 119.800 -0.077 0.000 1.622 16 Q HA -0.204 4.137 4.340 0.002 0.000 0.329 16 Q C -0.734 175.172 176.000 -0.158 0.000 0.810 16 Q CA 1.728 57.474 55.803 -0.096 0.000 0.907 16 Q CB -1.204 27.490 28.738 -0.073 0.000 3.016 16 Q HN 0.670 nan 8.270 nan 0.000 0.630 17 D N 1.363 121.672 120.400 -0.151 0.000 2.358 17 D HA 0.176 4.818 4.640 0.002 0.000 0.224 17 D C -0.770 175.387 176.300 -0.238 0.000 1.123 17 D CA 0.445 54.330 54.000 -0.191 0.000 0.833 17 D CB 0.139 40.870 40.800 -0.115 0.000 0.946 17 D HN 0.165 nan 8.370 nan 0.000 0.505 18 D N 0.094 120.348 120.400 -0.243 0.000 2.498 18 D HA 0.231 4.872 4.640 0.002 0.000 0.247 18 D C -0.221 175.948 176.300 -0.218 0.000 1.070 18 D CA -0.464 53.434 54.000 -0.169 0.000 0.842 18 D CB 1.708 42.478 40.800 -0.050 0.000 1.361 18 D HN -0.163 nan 8.370 nan 0.000 0.484 19 F N 1.407 121.377 119.950 0.033 0.000 2.397 19 F HA 0.400 4.928 4.527 0.002 0.000 0.331 19 F C 0.172 176.018 175.800 0.076 0.000 1.090 19 F CA -0.646 57.349 58.000 -0.008 0.000 1.065 19 F CB 0.900 39.860 39.000 -0.066 0.000 1.184 19 F HN 0.245 nan 8.300 nan 0.000 0.499 20 Y N 0.571 120.970 120.300 0.164 0.000 2.597 20 Y HA 0.697 5.248 4.550 0.002 0.000 0.340 20 Y C -1.908 174.024 175.900 0.053 0.000 1.097 20 Y CA -1.953 56.195 58.100 0.080 0.000 1.037 20 Y CB 0.735 39.224 38.460 0.048 0.000 1.305 20 Y HN 0.449 nan 8.280 nan 0.000 0.463 21 L N 3.134 124.454 121.223 0.162 0.000 2.290 21 L HA 0.843 5.185 4.340 0.002 0.000 0.284 21 L C -0.422 176.495 176.870 0.078 0.000 1.078 21 L CA -0.474 54.372 54.840 0.010 0.000 0.815 21 L CB 0.500 42.622 42.059 0.105 0.000 1.162 21 L HN 0.916 nan 8.230 nan 0.000 0.435 22 A N 5.004 127.713 122.820 -0.186 0.000 2.342 22 A HA 0.811 5.133 4.320 0.002 0.000 0.323 22 A C -1.343 176.060 177.584 -0.302 0.000 1.125 22 A CA -0.390 51.627 52.037 -0.034 0.000 0.785 22 A CB 0.534 19.538 19.000 0.006 0.000 1.221 22 A HN 0.558 nan 8.150 nan 0.000 0.463 23 F N 0.650 120.651 119.950 0.085 0.000 2.563 23 F HA 0.677 5.206 4.527 0.003 0.000 0.316 23 F C 0.243 176.069 175.800 0.044 0.000 1.076 23 F CA -0.554 57.473 58.000 0.045 0.000 0.921 23 F CB 2.597 41.622 39.000 0.042 0.000 1.209 23 F HN 0.520 nan 8.300 nan 0.000 0.462 24 K N 1.798 122.323 120.400 0.209 0.000 2.637 24 K HA 0.782 5.103 4.320 0.002 0.000 0.248 24 K C -1.711 174.951 176.600 0.103 0.000 0.971 24 K CA -0.512 55.854 56.287 0.132 0.000 0.858 24 K CB 1.471 34.019 32.500 0.079 0.000 1.170 24 K HN 0.786 nan 8.250 nan 0.000 0.443 25 A N 3.665 126.544 122.820 0.098 0.000 2.260 25 A HA 0.605 4.926 4.320 0.002 0.000 0.314 25 A C -0.917 176.709 177.584 0.070 0.000 1.257 25 A CA -0.561 51.518 52.037 0.071 0.000 0.871 25 A CB 1.004 20.047 19.000 0.072 0.000 1.166 25 A HN 0.390 nan 8.150 nan 0.000 0.522 26 V N 2.638 122.591 119.914 0.064 0.000 2.588 26 V HA 0.772 4.893 4.120 0.002 0.000 0.304 26 V C 0.919 177.072 176.094 0.099 0.000 1.042 26 V CA 0.549 62.891 62.300 0.069 0.000 0.877 26 V CB 0.797 32.649 31.823 0.049 0.000 0.996 26 V HN 2.087 nan 8.190 nan 0.000 0.425 27 G N 4.299 113.154 108.800 0.092 0.000 2.539 27 G HA2 -0.216 3.746 3.960 0.002 0.000 0.256 27 G HA3 -0.216 3.746 3.960 0.002 0.000 0.256 27 G C -0.281 174.670 174.900 0.086 0.000 1.233 27 G CA 0.373 45.535 45.100 0.103 0.000 0.936 27 G HN 0.965 nan 8.290 nan 0.000 0.571 28 K N 0.882 121.318 120.400 0.061 0.000 2.292 28 K HA 0.646 4.967 4.320 0.002 0.000 0.270 28 K C 0.447 177.023 176.600 -0.040 0.000 1.062 28 K CA -0.512 55.770 56.287 -0.007 0.000 0.916 28 K CB 0.161 32.625 32.500 -0.060 0.000 1.166 28 K HN 0.527 nan 8.250 nan 0.000 0.458 29 L N 3.832 125.087 121.223 0.054 0.000 2.426 29 L HA 0.310 4.651 4.340 0.002 0.000 0.271 29 L C 0.726 177.655 176.870 0.098 0.000 1.169 29 L CA -0.362 54.554 54.840 0.127 0.000 0.836 29 L CB 0.833 43.029 42.059 0.228 0.000 1.112 29 L HN 0.781 nan 8.230 nan 0.000 0.465 30 T N -3.125 111.506 114.554 0.128 0.000 2.940 30 T HA 0.198 4.549 4.350 0.002 0.000 0.288 30 T C 0.757 175.586 174.700 0.215 0.000 1.045 30 T CA -0.614 61.553 62.100 0.112 0.000 1.018 30 T CB 1.491 70.393 68.868 0.058 0.000 1.151 30 T HN 0.645 nan 8.240 nan 0.000 0.529 31 H N 0.467 119.550 119.070 0.022 0.000 2.387 31 H HA -0.052 4.505 4.556 0.002 0.000 0.299 31 H C 1.643 176.982 175.328 0.018 0.000 1.099 31 H CA 2.303 58.299 56.048 -0.087 0.000 1.315 31 H CB -0.156 29.314 29.762 -0.487 0.000 1.380 31 H HN 0.739 nan 8.280 nan 0.000 0.513 32 E N 0.270 120.422 120.200 -0.080 0.000 2.153 32 E HA -0.125 4.226 4.350 0.002 0.000 0.194 32 E C 1.815 178.383 176.600 -0.052 0.000 0.988 32 E CA 1.284 57.626 56.400 -0.098 0.000 0.811 32 E CB -0.124 29.590 29.700 0.024 0.000 0.746 32 E HN 0.618 nan 8.360 nan 0.000 0.466 33 D N -0.548 119.870 120.400 0.030 0.000 2.117 33 D HA -0.146 4.495 4.640 0.002 0.000 0.198 33 D C 1.725 177.957 176.300 -0.113 0.000 0.982 33 D CA 0.995 54.984 54.000 -0.018 0.000 0.828 33 D CB -0.388 40.427 40.800 0.024 0.000 0.967 33 D HN 0.279 nan 8.370 nan 0.000 0.464 34 Y N 1.567 121.837 120.300 -0.050 0.000 2.242 34 Y HA -0.094 4.457 4.550 0.002 0.000 0.291 34 Y C 2.424 178.277 175.900 -0.079 0.000 1.137 34 Y CA 1.017 59.095 58.100 -0.036 0.000 1.181 34 Y CB -0.124 38.331 38.460 -0.008 0.000 0.989 34 Y HN 0.026 nan 8.280 nan 0.000 0.527 35 E N 0.116 120.271 120.200 -0.074 0.000 2.077 35 E HA -0.186 4.165 4.350 0.002 0.000 0.193 35 E C 0.838 177.408 176.600 -0.049 0.000 0.989 35 E CA 0.734 57.070 56.400 -0.107 0.000 0.800 35 E CB -0.109 29.451 29.700 -0.234 0.000 0.746 35 E HN 0.558 nan 8.360 nan 0.000 0.452 39 P HA 0.086 nan 4.420 nan 0.000 0.216 39 P C 1.446 178.741 177.300 -0.007 0.000 1.150 39 P CA 0.900 64.008 63.100 0.013 0.000 0.837 39 P CB -0.135 31.568 31.700 0.005 0.000 0.786 40 L N -1.638 119.575 121.223 -0.017 0.000 2.056 40 L HA -0.154 4.187 4.340 0.002 0.000 0.207 40 L C 2.386 179.230 176.870 -0.042 0.000 1.078 40 L CA 0.997 55.812 54.840 -0.041 0.000 0.749 40 L CB -1.080 40.945 42.059 -0.058 0.000 0.901 40 L HN -0.029 nan 8.230 nan 0.000 0.433 41 L N -0.080 121.137 121.223 -0.010 0.000 2.017 41 L HA -0.214 4.127 4.340 0.002 0.000 0.208 41 L C 2.399 179.222 176.870 -0.079 0.000 1.073 41 L CA 1.819 56.658 54.840 -0.002 0.000 0.745 41 L CB -0.513 41.586 42.059 0.067 0.000 0.894 41 L HN 0.220 nan 8.230 nan 0.000 0.432 42 E N -1.087 119.070 120.200 -0.072 0.000 2.118 42 E HA -0.239 4.112 4.350 0.002 0.000 0.195 42 E C 2.257 178.834 176.600 -0.038 0.000 0.992 42 E CA 1.304 57.668 56.400 -0.061 0.000 0.804 42 E CB -0.215 29.495 29.700 0.018 0.000 0.741 42 E HN 0.587 nan 8.360 nan 0.000 0.458 43 S N 0.390 116.066 115.700 -0.039 0.000 2.348 43 S HA -0.174 4.298 4.470 0.002 0.000 0.221 43 S C 2.158 176.720 174.600 -0.064 0.000 1.033 43 S CA 1.193 59.365 58.200 -0.045 0.000 1.010 43 S CB -0.206 62.964 63.200 -0.050 0.000 0.891 43 S HN 0.336 nan 8.310 nan 0.000 0.442 44 A N 1.223 123.997 122.820 -0.076 0.000 1.948 44 A HA 0.010 4.332 4.320 0.002 0.000 0.220 44 A C 1.955 179.488 177.584 -0.085 0.000 1.177 44 A CA 1.599 53.582 52.037 -0.090 0.000 0.636 44 A CB -0.654 18.294 19.000 -0.087 0.000 0.815 44 A HN 0.623 nan 8.150 nan 0.000 0.449 45 L N -0.793 120.387 121.223 -0.073 0.000 2.667 45 L HA 0.288 4.629 4.340 0.002 0.000 0.232 45 L C 1.058 177.912 176.870 -0.027 0.000 1.138 45 L CA -0.181 54.621 54.840 -0.063 0.000 0.921 45 L CB -0.437 41.588 42.059 -0.056 0.000 1.180 45 L HN 0.330 nan 8.230 nan 0.000 0.487 46 A N 0.603 123.407 122.820 -0.027 0.000 2.548 46 A HA 0.386 4.708 4.320 0.002 0.000 0.247 46 A C 1.479 179.055 177.584 -0.012 0.000 1.067 46 A CA 0.886 52.918 52.037 -0.008 0.000 0.757 46 A CB -0.187 18.803 19.000 -0.016 0.000 0.996 46 A HN 0.624 nan 8.150 nan 0.000 0.504 47 G N 1.599 110.400 108.800 0.003 0.000 2.205 47 G HA2 -0.232 3.730 3.960 0.002 0.000 0.261 47 G HA3 -0.232 3.730 3.960 0.002 0.000 0.261 47 G C 0.166 175.065 174.900 -0.002 0.000 0.980 47 G CA 0.350 45.450 45.100 -0.001 0.000 0.632 47 G HN 0.855 nan 8.290 nan 0.000 0.533 48 I N 0.801 121.369 120.570 -0.003 0.000 2.312 48 I HA 0.353 4.524 4.170 0.002 0.000 0.291 48 I C 0.954 177.079 176.117 0.013 0.000 1.031 48 I CA -0.062 61.231 61.300 -0.012 0.000 1.293 48 I CB 1.307 39.280 38.000 -0.046 0.000 1.403 48 I HN 0.036 nan 8.210 nan 0.000 0.484 49 K N 3.872 124.278 120.400 0.011 0.000 2.501 49 K HA 0.186 4.508 4.320 0.002 0.000 0.204 49 K C -0.205 176.407 176.600 0.019 0.000 1.067 49 K CA -0.085 56.216 56.287 0.023 0.000 1.060 49 K CB 0.902 33.414 32.500 0.020 0.000 0.873 49 K HN 0.726 nan 8.250 nan 0.000 0.540 50 T N -1.484 113.074 114.554 0.008 0.000 2.901 50 T HA 0.385 4.736 4.350 0.002 0.000 0.293 50 T C -3.088 171.613 174.700 0.001 0.000 1.084 50 T CA -2.502 59.603 62.100 0.008 0.000 1.008 50 T CB 2.063 70.931 68.868 0.001 0.000 1.170 50 T HN -0.286 nan 8.240 nan 0.000 0.509 51 P HA 0.339 nan 4.420 nan 0.000 0.263 51 P C 0.055 177.347 177.300 -0.014 0.000 1.601 51 P CA -0.010 63.099 63.100 0.016 0.000 1.161 51 P CB 0.165 31.892 31.700 0.044 0.000 1.730 52 E N 1.166 121.333 120.200 -0.054 0.000 2.485 52 E HA 0.185 4.536 4.350 0.002 0.000 0.213 52 E C 0.843 177.386 176.600 -0.094 0.000 0.923 52 E CA 0.031 56.393 56.400 -0.064 0.000 1.054 52 E CB 0.627 30.289 29.700 -0.063 0.000 1.077 52 E HN 0.434 nan 8.360 nan 0.000 0.509 53 I N 2.449 122.910 120.570 -0.181 0.000 2.472 53 I HA 0.109 4.281 4.170 0.002 0.000 0.290 53 I C 0.273 176.336 176.117 -0.090 0.000 1.016 53 I CA -0.923 60.230 61.300 -0.246 0.000 1.348 53 I CB 1.409 39.000 38.000 -0.681 0.000 1.417 53 I HN -0.258 nan 8.210 nan 0.000 0.521 54 V N 2.926 122.851 119.914 0.017 0.000 2.540 54 V HA 0.958 5.079 4.120 0.002 0.000 0.302 54 V C -0.290 175.951 176.094 0.245 0.000 1.035 54 V CA -0.394 61.971 62.300 0.108 0.000 0.873 54 V CB 1.317 33.149 31.823 0.016 0.000 0.992 54 V HN 0.839 nan 8.190 nan 0.000 0.428 55 A N 4.884 127.901 122.820 0.328 0.000 2.423 55 A HA 0.937 5.258 4.320 0.002 0.000 0.304 55 A C -1.124 176.631 177.584 0.285 0.000 1.104 55 A CA -0.854 51.431 52.037 0.414 0.000 0.757 55 A CB 2.001 21.375 19.000 0.624 0.000 1.313 55 A HN 1.531 nan 8.150 nan 0.000 0.423 56 L N 1.648 123.080 121.223 0.349 0.000 2.341 56 L HA 0.785 5.126 4.340 0.002 0.000 0.278 56 L C -1.526 175.540 176.870 0.326 0.000 1.005 56 L CA -0.654 54.328 54.840 0.237 0.000 0.818 56 L CB 1.178 43.330 42.059 0.155 0.000 1.259 56 L HN 0.623 nan 8.230 nan 0.000 0.418 57 I N 4.275 124.975 120.570 0.217 0.000 2.439 57 I HA 0.270 4.441 4.170 0.002 0.000 0.283 57 I C -1.111 175.096 176.117 0.151 0.000 1.023 57 I CA -0.571 60.855 61.300 0.209 0.000 1.100 57 I CB 1.670 39.719 38.000 0.083 0.000 1.238 57 I HN 0.513 nan 8.210 nan 0.000 0.445 58 D N 7.868 128.358 120.400 0.152 0.000 2.347 58 D HA 0.250 4.891 4.640 0.002 0.000 0.235 58 D C 0.542 176.906 176.300 0.107 0.000 1.149 58 D CA -0.286 53.777 54.000 0.106 0.000 0.850 58 D CB 1.115 41.970 40.800 0.092 0.000 1.061 58 D HN 0.615 nan 8.370 nan 0.000 0.487 59 I N 1.179 121.814 120.570 0.108 0.000 3.927 59 I HA 0.136 4.307 4.170 0.002 0.000 0.332 59 I C 1.378 177.560 176.117 0.107 0.000 1.485 59 I CA -0.361 61.007 61.300 0.113 0.000 1.131 59 I CB 0.005 38.087 38.000 0.137 0.000 1.092 59 I HN 0.185 nan 8.210 nan 0.000 0.410 60 T N -1.506 113.102 114.554 0.089 0.000 2.881 60 T HA -0.082 4.270 4.350 0.002 0.000 0.270 60 T C 1.176 175.920 174.700 0.073 0.000 1.068 60 T CA 1.481 63.629 62.100 0.081 0.000 1.131 60 T CB -0.381 68.523 68.868 0.060 0.000 0.871 60 T HN 0.631 nan 8.240 nan 0.000 0.479 61 E N 0.136 120.378 120.200 0.069 0.000 2.624 61 E HA 0.340 4.692 4.350 0.002 0.000 0.210 61 E C -0.627 176.012 176.600 0.066 0.000 0.997 61 E CA -0.476 55.960 56.400 0.061 0.000 0.999 61 E CB 0.467 30.198 29.700 0.052 0.000 1.040 61 E HN 0.290 nan 8.360 nan 0.000 0.469 62 L N 1.564 122.832 121.223 0.075 0.000 2.319 62 L HA 0.139 4.480 4.340 0.002 0.000 0.280 62 L C 0.433 177.344 176.870 0.068 0.000 1.099 62 L CA 0.454 55.340 54.840 0.077 0.000 0.828 62 L CB 0.788 42.899 42.059 0.087 0.000 1.150 62 L HN -0.102 nan 8.230 nan 0.000 0.442 63 D N 3.157 123.593 120.400 0.060 0.000 2.269 63 D HA 0.305 4.946 4.640 0.002 0.000 0.220 63 D C 0.724 177.048 176.300 0.041 0.000 0.962 63 D CA 1.170 55.198 54.000 0.046 0.000 0.884 63 D CB 0.518 41.340 40.800 0.037 0.000 1.023 63 D HN 0.686 nan 8.370 nan 0.000 0.484 64 G N -0.704 108.122 108.800 0.043 0.000 2.321 64 G HA2 0.415 4.376 3.960 0.002 0.000 0.296 64 G HA3 0.415 4.376 3.960 0.002 0.000 0.296 64 G C -2.158 172.766 174.900 0.039 0.000 1.287 64 G CA -0.795 44.325 45.100 0.034 0.000 0.846 64 G HN 0.001 nan 8.290 nan 0.000 0.508 65 L N 1.196 122.430 121.223 0.019 0.000 2.362 65 L HA 0.672 5.014 4.340 0.002 0.000 0.271 65 L C 1.148 177.994 176.870 -0.040 0.000 1.002 65 L CA -0.564 54.288 54.840 0.020 0.000 0.818 65 L CB 1.822 43.889 42.059 0.014 0.000 1.298 65 L HN 0.927 nan 8.230 nan 0.000 0.420 66 S N 1.555 117.232 115.700 -0.038 0.000 2.596 66 S HA 0.129 4.601 4.470 0.002 0.000 0.260 66 S C 1.080 175.576 174.600 -0.173 0.000 1.336 66 S CA -0.310 57.840 58.200 -0.083 0.000 0.993 66 S CB 0.403 63.578 63.200 -0.042 0.000 0.923 66 S HN 0.596 nan 8.310 nan 0.000 0.567 67 L N 0.711 121.780 121.223 -0.258 0.000 2.017 67 L HA -0.060 4.281 4.340 0.002 0.000 0.208 67 L C 2.434 178.880 176.870 -0.706 0.000 1.073 67 L CA 2.367 56.885 54.840 -0.536 0.000 0.745 67 L CB -1.471 40.256 42.059 -0.553 0.000 0.894 67 L HN 1.001 nan 8.230 nan 0.000 0.432 68 H N -1.118 117.664 119.070 -0.479 0.000 2.353 68 H HA -0.136 4.422 4.556 0.002 0.000 0.300 68 H C 2.093 177.340 175.328 -0.135 0.000 1.090 68 H CA 1.028 56.927 56.048 -0.248 0.000 1.327 68 H CB 0.222 29.917 29.762 -0.112 0.000 1.383 68 H HN 0.517 nan 8.280 nan 0.000 0.508 69 A N 0.948 123.758 122.820 -0.017 0.000 1.908 69 A HA -0.169 4.152 4.320 0.002 0.000 0.218 69 A C 2.564 179.946 177.584 -0.337 0.000 1.181 69 A CA 1.517 53.466 52.037 -0.147 0.000 0.627 69 A CB -1.115 17.911 19.000 0.043 0.000 0.818 69 A HN 0.605 nan 8.150 nan 0.000 0.445 70 A N -1.230 121.438 122.820 -0.254 0.000 1.940 70 A HA -0.164 4.157 4.320 0.002 0.000 0.219 70 A C 1.989 179.516 177.584 -0.095 0.000 1.176 70 A CA 1.505 53.405 52.037 -0.228 0.000 0.631 70 A CB -0.765 18.072 19.000 -0.272 0.000 0.814 70 A HN 0.757 nan 8.150 nan 0.000 0.446 71 W N 0.580 121.823 121.300 -0.094 0.000 2.381 71 W HA -0.059 4.602 4.660 0.002 0.000 0.301 71 W C 1.732 178.196 176.519 -0.092 0.000 1.205 71 W CA 0.836 58.141 57.345 -0.066 0.000 1.285 71 W CB -1.201 28.252 29.460 -0.011 0.000 1.133 71 W HN 0.389 nan 8.180 nan 0.000 0.521 72 D N 0.105 120.548 120.400 0.072 0.000 2.104 72 D HA -0.197 4.444 4.640 0.002 0.000 0.194 72 D C 1.553 177.720 176.300 -0.223 0.000 0.994 72 D CA 1.979 55.928 54.000 -0.084 0.000 0.830 72 D CB -0.691 39.951 40.800 -0.264 0.000 0.959 72 D HN 0.131 nan 8.370 nan 0.000 0.452 73 D N -0.051 120.058 120.400 -0.485 0.000 2.104 73 D HA -0.152 4.489 4.640 0.002 0.000 0.194 73 D C 2.027 178.293 176.300 -0.057 0.000 0.994 73 D CA 0.504 54.348 54.000 -0.260 0.000 0.830 73 D CB -0.148 40.504 40.800 -0.246 0.000 0.959 73 D HN 0.036 nan 8.370 nan 0.000 0.452 74 L N 0.912 122.114 121.223 -0.035 0.000 2.083 74 L HA -0.087 4.254 4.340 0.002 0.000 0.209 74 L C 2.109 178.987 176.870 0.012 0.000 1.083 74 L CA 1.857 56.694 54.840 -0.006 0.000 0.752 74 L CB -0.741 41.331 42.059 0.021 0.000 0.899 74 L HN -0.007 nan 8.230 nan 0.000 0.433 75 K N -0.610 119.808 120.400 0.030 0.000 2.057 75 K HA -0.178 4.143 4.320 0.002 0.000 0.207 75 K C 2.070 178.702 176.600 0.053 0.000 1.049 75 K CA 1.846 58.154 56.287 0.036 0.000 0.931 75 K CB -0.266 32.270 32.500 0.060 0.000 0.714 75 K HN 0.438 nan 8.250 nan 0.000 0.440 76 L N 0.200 121.485 121.223 0.103 0.000 2.046 76 L HA -0.089 4.252 4.340 0.002 0.000 0.208 76 L C 2.638 179.602 176.870 0.156 0.000 1.077 76 L CA 1.341 56.303 54.840 0.204 0.000 0.747 76 L CB -0.777 41.444 42.059 0.271 0.000 0.896 76 L HN 0.471 nan 8.230 nan 0.000 0.432 77 G N 0.133 108.982 108.800 0.080 0.000 2.418 77 G HA2 -0.207 3.755 3.960 0.002 0.000 0.217 77 G HA3 -0.207 3.755 3.960 0.002 0.000 0.217 77 G C 1.639 176.570 174.900 0.052 0.000 1.158 77 G CA 0.472 45.608 45.100 0.060 0.000 0.771 77 G HN 0.222 nan 8.290 nan 0.000 0.545 78 L N -0.281 120.953 121.223 0.018 0.000 2.141 78 L HA -0.005 4.336 4.340 0.002 0.000 0.209 78 L C 2.900 179.749 176.870 -0.035 0.000 1.094 78 L CA 1.124 55.964 54.840 -0.001 0.000 0.763 78 L CB -0.141 41.911 42.059 -0.011 0.000 0.908 78 L HN 0.181 nan 8.230 nan 0.000 0.437 79 K N -1.485 118.854 120.400 -0.102 0.000 2.137 79 K HA 0.004 4.325 4.320 0.002 0.000 0.202 79 K C 1.424 177.766 176.600 -0.430 0.000 1.052 79 K CA 0.739 56.837 56.287 -0.315 0.000 0.961 79 K CB 0.189 32.384 32.500 -0.508 0.000 0.741 79 K HN 0.387 nan 8.250 nan 0.000 0.452 80 H N -1.876 117.290 119.070 0.161 0.000 3.170 80 H HA 0.163 4.720 4.556 0.002 0.000 0.264 80 H C 1.809 177.356 175.328 0.365 0.000 1.113 80 H CA 0.368 56.569 56.048 0.255 0.000 1.194 80 H CB 0.701 30.664 29.762 0.336 0.000 1.553 80 H HN 0.225 nan 8.280 nan 0.000 0.538 81 G N 1.677 110.674 108.800 0.328 0.000 2.432 81 G HA2 -0.289 3.673 3.960 0.002 0.000 0.219 81 G HA3 -0.289 3.673 3.960 0.002 0.000 0.219 81 G C 1.831 176.960 174.900 0.381 0.000 1.135 81 G CA 0.821 46.117 45.100 0.326 0.000 0.767 81 G HN 0.176 nan 8.290 nan 0.000 0.550 82 K N 0.677 121.231 120.400 0.256 0.000 2.280 82 K HA -0.012 4.309 4.320 0.002 0.000 0.202 82 K C 2.046 178.763 176.600 0.195 0.000 1.047 82 K CA 0.884 57.285 56.287 0.190 0.000 0.942 82 K CB -0.101 32.467 32.500 0.114 0.000 0.739 82 K HN 0.226 nan 8.250 nan 0.000 0.457 83 E N -0.925 119.417 120.200 0.236 0.000 2.427 83 E HA 0.062 4.414 4.350 0.002 0.000 0.196 83 E C -0.567 176.005 176.600 -0.047 0.000 1.028 83 E CA 0.273 56.721 56.400 0.080 0.000 0.864 83 E CB 0.006 29.721 29.700 0.025 0.000 0.813 83 E HN 0.130 nan 8.360 nan 0.000 0.514 84 F N 0.845 120.858 119.950 0.106 0.000 2.405 84 F HA 0.219 4.748 4.527 0.002 0.000 0.355 84 F C 1.481 177.326 175.800 0.075 0.000 1.121 84 F CA -0.658 57.395 58.000 0.088 0.000 1.112 84 F CB 1.205 40.263 39.000 0.097 0.000 1.126 84 F HN -0.139 nan 8.300 nan 0.000 0.481 85 K N 2.230 122.719 120.400 0.148 0.000 2.166 85 K HA 0.247 4.568 4.320 0.002 0.000 0.201 85 K C 0.141 176.802 176.600 0.101 0.000 1.052 85 K CA 0.475 56.822 56.287 0.101 0.000 0.969 85 K CB 0.466 32.980 32.500 0.023 0.000 0.761 85 K HN 0.470 nan 8.250 nan 0.000 0.459 86 R N 0.900 121.446 120.500 0.077 0.000 2.673 86 R HA 0.462 4.804 4.340 0.002 0.000 0.281 86 R C -1.675 174.678 176.300 0.088 0.000 0.991 86 R CA -0.827 55.305 56.100 0.052 0.000 0.896 86 R CB 2.810 32.949 30.300 -0.267 0.000 1.201 86 R HN -0.116 nan 8.270 nan 0.000 0.457 87 V N 1.585 121.531 119.914 0.054 0.000 2.482 87 V HA 0.524 4.645 4.120 0.002 0.000 0.295 87 V C -0.403 175.771 176.094 0.133 0.000 1.026 87 V CA -0.944 61.276 62.300 -0.134 0.000 0.856 87 V CB 1.716 32.970 31.823 -0.948 0.000 1.001 87 V HN 0.921 nan 8.190 nan 0.000 0.424 88 A N 6.479 129.458 122.820 0.265 0.000 2.289 88 A HA 0.807 5.128 4.320 0.002 0.000 0.298 88 A C -0.454 177.243 177.584 0.188 0.000 1.208 88 A CA -0.385 51.846 52.037 0.322 0.000 0.845 88 A CB 0.235 19.371 19.000 0.226 0.000 1.125 88 A HN 0.621 nan 8.150 nan 0.000 0.517 89 I N 3.644 124.340 120.570 0.210 0.000 2.336 89 I HA 0.317 4.489 4.170 0.002 0.000 0.292 89 I C -0.132 175.998 176.117 0.021 0.000 0.991 89 I CA -0.396 61.001 61.300 0.163 0.000 1.227 89 I CB 1.038 39.206 38.000 0.280 0.000 1.366 89 I HN 0.489 nan 8.210 nan 0.000 0.466 90 I N 5.647 126.215 120.570 -0.004 0.000 2.330 90 I HA 0.615 4.786 4.170 0.002 0.000 0.289 90 I C 0.593 176.664 176.117 -0.078 0.000 1.001 90 I CA -0.040 61.192 61.300 -0.113 0.000 1.193 90 I CB 1.650 39.629 38.000 -0.034 0.000 1.345 90 I HN 0.746 nan 8.210 nan 0.000 0.461 91 G N 4.078 112.752 108.800 -0.210 0.000 2.753 91 G HA2 0.749 4.710 3.960 0.002 0.000 0.303 91 G HA3 0.749 4.710 3.960 0.002 0.000 0.303 91 G C -1.499 173.501 174.900 0.166 0.000 1.242 91 G CA -0.087 45.075 45.100 0.103 0.000 0.810 91 G HN 0.597 nan 8.290 nan 0.000 0.515 92 Q N -1.487 118.523 119.800 0.351 0.000 2.331 92 Q HA 0.816 5.157 4.340 0.002 0.000 0.272 92 Q C 0.192 176.377 176.000 0.308 0.000 1.062 92 Q CA 0.162 56.148 55.803 0.303 0.000 0.806 92 Q CB 1.389 30.220 28.738 0.155 0.000 1.312 92 Q HN 2.804 nan 8.270 nan 0.000 0.431 93 G N 0.460 109.414 108.800 0.256 0.000 2.690 93 G HA2 -0.097 3.864 3.960 0.002 0.000 0.686 93 G HA3 -0.097 3.864 3.960 0.002 0.000 0.686 93 G C 0.330 175.198 174.900 -0.053 0.000 1.277 93 G CA 0.142 45.299 45.100 0.094 0.000 0.799 93 G HN 0.869 nan 8.290 nan 0.000 0.613 94 E N -0.266 119.893 120.200 -0.069 0.000 2.285 94 E HA -0.011 4.340 4.350 0.002 0.000 0.194 94 E C 2.564 179.097 176.600 -0.113 0.000 0.997 94 E CA 0.839 57.164 56.400 -0.124 0.000 0.845 94 E CB 0.060 29.721 29.700 -0.065 0.000 0.782 94 E HN 0.344 nan 8.360 nan 0.000 0.491 95 L N 1.185 122.364 121.223 -0.072 0.000 2.109 95 L HA -0.156 4.185 4.340 0.002 0.000 0.207 95 L C 2.013 178.907 176.870 0.040 0.000 1.086 95 L CA 1.761 56.599 54.840 -0.003 0.000 0.760 95 L CB -0.200 41.845 42.059 -0.023 0.000 0.910 95 L HN 0.044 nan 8.230 nan 0.000 0.437 96 Q N -1.070 118.676 119.800 -0.090 0.000 2.230 96 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 96 Q C 2.000 177.701 176.000 -0.498 0.000 0.963 96 Q CA 1.327 57.050 55.803 -0.133 0.000 0.866 96 Q CB 0.013 28.778 28.738 0.045 0.000 0.931 96 Q HN 0.609 nan 8.270 nan 0.000 0.452 97 E N 0.144 119.763 120.200 -0.969 0.000 2.047 97 E HA -0.218 4.133 4.350 0.002 0.000 0.191 97 E C 1.661 178.056 176.600 -0.343 0.000 0.987 97 E CA 1.020 56.752 56.400 -1.113 0.000 0.799 97 E CB -0.158 29.011 29.700 -0.885 0.000 0.752 97 E HN 0.420 nan 8.360 nan 0.000 0.449 98 W N 1.317 122.424 121.300 -0.321 0.000 2.335 98 W HA -0.206 4.455 4.660 0.001 0.000 0.311 98 W C 2.195 178.644 176.519 -0.117 0.000 1.213 98 W CA 2.557 59.797 57.345 -0.175 0.000 1.274 98 W CB -0.539 28.836 29.460 -0.141 0.000 1.148 98 W HN 0.167 nan 8.180 nan 0.000 0.498 99 A N -0.426 122.319 122.820 -0.125 0.000 2.024 99 A HA -0.188 4.133 4.320 0.002 0.000 0.220 99 A C 1.865 179.301 177.584 -0.247 0.000 1.164 99 A CA 2.305 54.164 52.037 -0.297 0.000 0.643 99 A CB -1.261 17.732 19.000 -0.011 0.000 0.806 99 A HN 0.354 nan 8.150 nan 0.000 0.451 100 T N -0.582 113.887 114.554 -0.142 0.000 2.857 100 T HA -0.081 4.270 4.350 0.002 0.000 0.266 100 T C 2.046 176.705 174.700 -0.067 0.000 1.048 100 T CA 1.287 63.382 62.100 -0.009 0.000 1.139 100 T CB -0.178 68.773 68.868 0.138 0.000 0.874 100 T HN 0.523 nan 8.240 nan 0.000 0.455 101 R N 0.429 120.829 120.500 -0.167 0.000 2.092 101 R HA -0.008 4.334 4.340 0.002 0.000 0.231 101 R C 2.475 178.659 176.300 -0.194 0.000 1.119 101 R CA 0.860 56.866 56.100 -0.156 0.000 0.970 101 R CB -0.642 29.551 30.300 -0.178 0.000 0.864 101 R HN 0.241 nan 8.270 nan 0.000 0.440 102 V N 1.096 120.771 119.914 -0.399 0.000 2.295 102 V HA -0.237 3.885 4.120 0.002 0.000 0.246 102 V C 2.483 178.590 176.094 0.021 0.000 1.049 102 V CA 1.990 64.115 62.300 -0.292 0.000 1.024 102 V CB -0.733 30.737 31.823 -0.588 0.000 0.648 102 V HN 0.390 nan 8.190 nan 0.000 0.447 103 A N 0.375 123.124 122.820 -0.118 0.000 1.940 103 A HA -0.303 4.018 4.320 0.002 0.000 0.219 103 A C 2.051 179.479 177.584 -0.261 0.000 1.176 103 A CA 2.381 54.296 52.037 -0.204 0.000 0.631 103 A CB -0.865 17.881 19.000 -0.424 0.000 0.814 103 A HN 0.607 nan 8.150 nan 0.000 0.446 104 N N -1.613 116.997 118.700 -0.151 0.000 2.244 104 N HA -0.176 4.565 4.740 0.002 0.000 0.183 104 N C 1.348 176.887 175.510 0.048 0.000 1.016 104 N CA 1.539 54.573 53.050 -0.027 0.000 0.866 104 N CB -0.445 38.111 38.487 0.115 0.000 0.980 104 N HN 0.667 nan 8.380 nan 0.000 0.430 105 W N -0.085 121.145 121.300 -0.116 0.000 2.381 105 W HA -0.015 4.644 4.660 -0.001 0.000 0.301 105 W C 1.311 177.705 176.519 -0.209 0.000 1.205 105 W CA 1.084 58.323 57.345 -0.177 0.000 1.285 105 W CB -0.503 28.790 29.460 -0.278 0.000 1.133 105 W HN 0.002 nan 8.180 nan 0.000 0.521 106 F N 0.281 120.254 119.950 0.038 0.000 2.407 106 F HA 0.025 4.554 4.527 0.003 0.000 0.299 106 F C 1.448 177.131 175.800 -0.195 0.000 1.097 106 F CA 1.428 59.369 58.000 -0.099 0.000 1.422 106 F CB -0.828 38.173 39.000 0.001 0.000 1.067 106 F HN -0.314 nan 8.300 nan 0.000 0.539 107 T N -2.721 111.818 114.554 -0.025 0.000 2.888 107 T HA 0.313 4.664 4.350 0.002 0.000 0.284 107 T C -1.613 173.113 174.700 0.044 0.000 1.017 107 T CA -1.957 60.143 62.100 0.000 0.000 1.022 107 T CB 1.910 70.731 68.868 -0.078 0.000 1.013 107 T HN -0.228 nan 8.240 nan 0.000 0.465 108 P HA 0.134 nan 4.420 nan 0.000 0.220 108 P C 0.986 178.381 177.300 0.158 0.000 1.152 108 P CA 0.401 63.553 63.100 0.087 0.000 0.812 108 P CB -0.402 31.349 31.700 0.084 0.000 0.792 109 G N 0.459 109.416 108.800 0.262 0.000 2.572 109 G HA2 0.179 4.141 3.960 0.002 0.000 0.261 109 G HA3 0.179 4.141 3.960 0.002 0.000 0.261 109 G C -0.766 174.366 174.900 0.386 0.000 1.197 109 G CA -0.122 45.161 45.100 0.304 0.000 0.870 109 G HN -0.015 nan 8.290 nan 0.000 0.548 110 E N -0.278 120.121 120.200 0.332 0.000 2.130 110 E HA 0.412 4.763 4.350 0.002 0.000 0.284 110 E C -1.083 175.817 176.600 0.500 0.000 1.018 110 E CA -0.403 56.242 56.400 0.408 0.000 0.817 110 E CB 0.368 30.296 29.700 0.380 0.000 1.078 110 E HN 0.153 nan 8.360 nan 0.000 0.396 111 F N 3.490 123.590 119.950 0.250 0.000 2.408 111 F HA 0.444 4.973 4.527 0.003 0.000 0.344 111 F C 0.502 176.358 175.800 0.092 0.000 1.112 111 F CA -0.468 57.656 58.000 0.207 0.000 1.096 111 F CB 1.268 40.342 39.000 0.124 0.000 1.129 111 F HN 0.224 nan 8.300 nan 0.000 0.486 112 K N 3.819 124.260 120.400 0.068 0.000 2.468 112 K HA 0.418 4.739 4.320 0.002 0.000 0.252 112 K C -1.751 174.700 176.600 -0.249 0.000 0.932 112 K CA -0.702 55.396 56.287 -0.315 0.000 0.794 112 K CB 1.670 33.528 32.500 -1.069 0.000 1.241 112 K HN 0.474 nan 8.250 nan 0.000 0.428 113 F N 4.272 123.935 119.950 -0.478 0.000 2.394 113 F HA 0.541 5.070 4.527 0.002 0.000 0.340 113 F C -1.365 173.988 175.800 -0.745 0.000 1.105 113 F CA -0.113 57.676 58.000 -0.351 0.000 1.124 113 F CB 0.519 39.404 39.000 -0.191 0.000 1.145 113 F HN 0.410 nan 8.300 nan 0.000 0.505 114 F N 3.324 122.786 119.950 -0.814 0.000 2.613 114 F HA 0.375 4.904 4.527 0.002 0.000 0.314 114 F C 0.671 175.982 175.800 -0.814 0.000 1.075 114 F CA -0.694 56.938 58.000 -0.613 0.000 0.945 114 F CB 1.928 40.728 39.000 -0.333 0.000 1.310 114 F HN 0.475 nan 8.300 nan 0.000 0.467 115 E N -0.483 119.587 120.200 -0.216 0.000 2.340 115 E HA 0.011 4.362 4.350 0.002 0.000 0.198 115 E C -0.662 175.915 176.600 -0.037 0.000 0.961 115 E CA 0.254 56.578 56.400 -0.127 0.000 0.905 115 E CB 0.498 30.191 29.700 -0.012 0.000 0.884 115 E HN 0.499 nan 8.360 nan 0.000 0.491 116 D N 0.926 121.332 120.400 0.010 0.000 2.280 116 D HA 0.067 4.708 4.640 0.002 0.000 0.236 116 D C 0.722 176.983 176.300 -0.064 0.000 1.082 116 D CA -0.182 53.815 54.000 -0.006 0.000 0.834 116 D CB 1.327 42.136 40.800 0.016 0.000 1.100 116 D HN -0.221 nan 8.370 nan 0.000 0.486 117 K N 2.768 123.124 120.400 -0.075 0.000 2.032 117 K HA -0.246 4.076 4.320 0.002 0.000 0.209 117 K C 2.314 178.819 176.600 -0.157 0.000 1.048 117 K CA 1.775 57.992 56.287 -0.116 0.000 0.927 117 K CB 0.108 32.573 32.500 -0.059 0.000 0.712 117 K HN 0.392 nan 8.250 nan 0.000 0.441 118 R N 1.382 121.821 120.500 -0.101 0.000 2.081 118 R HA -0.154 4.187 4.340 0.002 0.000 0.235 118 R C 1.851 178.076 176.300 -0.124 0.000 1.131 118 R CA 2.062 58.105 56.100 -0.095 0.000 0.960 118 R CB -1.483 28.788 30.300 -0.048 0.000 0.856 118 R HN 0.371 nan 8.270 nan 0.000 0.436 119 D N 0.247 120.579 120.400 -0.113 0.000 2.117 119 D HA -0.059 4.582 4.640 0.002 0.000 0.197 119 D C 2.280 178.320 176.300 -0.433 0.000 0.987 119 D CA 1.813 55.746 54.000 -0.111 0.000 0.829 119 D CB -0.417 40.419 40.800 0.060 0.000 0.961 119 D HN 0.519 nan 8.370 nan 0.000 0.460 120 A N 0.803 123.133 122.820 -0.817 0.000 1.877 120 A HA -0.122 4.200 4.320 0.002 0.000 0.216 120 A C 2.433 179.661 177.584 -0.593 0.000 1.186 120 A CA 0.931 52.116 52.037 -1.420 0.000 0.620 120 A CB -0.818 17.600 19.000 -0.970 0.000 0.822 120 A HN 0.215 nan 8.150 nan 0.000 0.443 121 L N -0.504 120.479 121.223 -0.401 0.000 2.141 121 L HA -0.170 4.172 4.340 0.002 0.000 0.209 121 L C 2.347 179.095 176.870 -0.203 0.000 1.094 121 L CA 1.478 56.123 54.840 -0.325 0.000 0.763 121 L CB -0.546 41.331 42.059 -0.303 0.000 0.908 121 L HN 0.440 nan 8.230 nan 0.000 0.437 122 D N -0.410 119.906 120.400 -0.141 0.000 2.117 122 D HA -0.262 4.379 4.640 0.002 0.000 0.198 122 D C 1.978 178.281 176.300 0.005 0.000 0.982 122 D CA 1.183 55.149 54.000 -0.056 0.000 0.828 122 D CB -0.097 40.695 40.800 -0.014 0.000 0.967 122 D HN 0.368 nan 8.370 nan 0.000 0.464 123 W N 0.216 121.422 121.300 -0.157 0.000 2.418 123 W HA -0.016 4.645 4.660 0.001 0.000 0.292 123 W C 1.904 178.383 176.519 -0.066 0.000 1.213 123 W CA 0.599 57.913 57.345 -0.051 0.000 1.283 123 W CB -0.442 29.073 29.460 0.092 0.000 1.119 123 W HN 0.066 nan 8.180 nan 0.000 0.542 124 L N 0.819 121.992 121.223 -0.083 0.000 2.017 124 L HA -0.021 4.321 4.340 0.002 0.000 0.208 124 L C 1.214 177.889 176.870 -0.326 0.000 1.073 124 L CA 1.569 56.236 54.840 -0.290 0.000 0.745 124 L CB -0.988 40.976 42.059 -0.158 0.000 0.894 124 L HN 0.013 nan 8.230 nan 0.000 0.432 125 C N 0.000 119.163 119.300 -0.228 0.000 2.653 125 C HA 0.000 4.461 4.460 0.002 0.000 0.325 125 C CA 0.000 58.920 59.018 -0.164 0.000 1.963 125 C CB 0.000 27.672 27.740 -0.114 0.000 2.134 125 C HN 0.000 nan 8.230 nan 0.000 0.568