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 3puf_1_K DATA FIRST_RESID 12 DATA SEQUENCE HMRQHVFLVS EYLXXXXXXX XXXLMFVKLV NPCSGEGAIY LFNMCLQQLF DATA SEQUENCE EVKVFKEKHH SWFINQSVQS GGLLHFATPV DPLFLLLHYL IKADKEGKFQ DATA SEQUENCE PLDQVVVDNV FPNCILLLKL PGLEKLLHHV TEEKXXXXXX XKKYYKYSKE DATA SEQUENCE KTLKWLEKKV NQTVAALKTN NVNXXXXXXX XXXXXXXXXX XXXXXDYIRY DATA SEQUENCE AHGLISDYIP KELSDDLSKY L 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.336 175.328 0.014 0.000 0.993 12 H CA 0.000 56.055 56.048 0.012 0.000 1.023 12 H CB 0.000 29.770 29.762 0.013 0.000 1.292 13 M N 2.291 121.899 119.600 0.014 0.000 2.149 13 M HA 0.741 5.221 4.480 -0.000 0.000 0.342 13 M C 0.347 176.654 176.300 0.013 0.000 1.068 13 M CA -0.872 54.437 55.300 0.016 0.000 0.991 13 M CB 0.010 32.619 32.600 0.016 0.000 1.596 13 M HN 1.335 nan 8.290 nan 0.000 0.439 14 R N 1.926 122.432 120.500 0.010 0.000 2.368 14 R HA 0.709 5.049 4.340 -0.000 0.000 0.302 14 R C -0.624 175.646 176.300 -0.050 0.000 1.002 14 R CA -0.508 55.574 56.100 -0.029 0.000 0.929 14 R CB 0.796 31.062 30.300 -0.057 0.000 1.073 14 R HN 0.813 nan 8.270 nan 0.000 0.464 15 Q N 1.996 121.742 119.800 -0.091 0.000 2.235 15 Q HA 0.274 4.614 4.340 -0.000 0.000 0.250 15 Q C -0.690 175.170 176.000 -0.234 0.000 0.909 15 Q CA -0.535 55.219 55.803 -0.081 0.000 0.910 15 Q CB 1.523 30.232 28.738 -0.049 0.000 1.223 15 Q HN 0.544 nan 8.270 nan 0.000 0.432 16 H N 0.695 119.747 119.070 -0.030 0.000 2.505 16 H HA 0.308 4.864 4.556 -0.000 0.000 0.338 16 H C -1.177 174.146 175.328 -0.008 0.000 1.057 16 H CA -0.535 55.509 56.048 -0.007 0.000 1.202 16 H CB 1.944 31.695 29.762 -0.019 0.000 1.466 16 H HN 0.329 nan 8.280 nan 0.000 0.499 17 V N 6.298 126.209 119.914 -0.005 0.000 2.333 17 V HA 0.342 4.462 4.120 -0.000 0.000 0.274 17 V C -1.179 174.863 176.094 -0.087 0.000 1.028 17 V CA -0.287 61.899 62.300 -0.190 0.000 0.851 17 V CB -0.168 31.215 31.823 -0.734 0.000 1.000 17 V HN 0.469 nan 8.190 nan 0.000 0.456 18 F N 4.815 124.697 119.950 -0.114 0.000 2.522 18 F HA 0.748 5.275 4.527 -0.000 0.000 0.324 18 F C 0.354 176.046 175.800 -0.180 0.000 1.077 18 F CA -0.432 57.512 58.000 -0.094 0.000 0.944 18 F CB 2.246 41.227 39.000 -0.032 0.000 1.175 18 F HN 0.581 nan 8.300 nan 0.000 0.468 19 L N 4.530 125.708 121.223 -0.075 0.000 2.335 19 L HA 0.777 5.117 4.340 -0.000 0.000 0.268 19 L C -1.083 175.814 176.870 0.044 0.000 1.037 19 L CA -0.772 54.004 54.840 -0.107 0.000 0.895 19 L CB 0.388 42.243 42.059 -0.341 0.000 1.266 19 L HN 0.484 nan 8.230 nan 0.000 0.439 20 V N 1.526 121.445 119.914 0.009 0.000 2.612 20 V HA 0.609 4.729 4.120 -0.000 0.000 0.301 20 V C 1.209 177.213 176.094 -0.149 0.000 1.046 20 V CA -0.595 61.647 62.300 -0.098 0.000 0.946 20 V CB 1.670 33.377 31.823 -0.192 0.000 1.003 20 V HN 0.923 nan 8.190 nan 0.000 0.459 21 S N 2.512 118.073 115.700 -0.232 0.000 2.559 21 S HA 0.149 4.619 4.470 -0.000 0.000 0.282 21 S C 1.648 176.017 174.600 -0.385 0.000 1.336 21 S CA 0.573 58.604 58.200 -0.282 0.000 1.037 21 S CB 0.961 64.000 63.200 -0.268 0.000 0.853 21 S HN 1.109 nan 8.310 nan 0.000 0.523 22 E N 2.724 122.671 120.200 -0.422 0.000 2.187 22 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 22 E C 0.496 176.977 176.600 -0.199 0.000 1.004 22 E CA 1.956 58.192 56.400 -0.274 0.000 0.813 22 E CB -1.087 28.511 29.700 -0.170 0.000 0.736 22 E HN 0.845 nan 8.360 nan 0.000 0.468 23 Y N -1.701 118.616 120.300 0.029 0.000 2.535 23 Y HA 0.622 5.172 4.550 -0.000 0.000 0.349 23 Y C 0.293 176.185 175.900 -0.013 0.000 0.992 23 Y CA -0.517 57.595 58.100 0.020 0.000 1.248 23 Y CB -0.352 38.136 38.460 0.047 0.000 1.124 23 Y HN 0.392 nan 8.280 nan 0.000 0.520 36 M N 2.655 122.142 119.600 -0.189 0.000 2.319 36 M HA 0.697 5.177 4.480 -0.000 0.000 0.265 36 M C -2.061 174.177 176.300 -0.103 0.000 1.038 36 M CA -0.327 54.943 55.300 -0.050 0.000 0.946 36 M CB 1.444 34.127 32.600 0.137 0.000 1.984 36 M HN 0.725 nan 8.290 nan 0.000 0.482 37 F N 3.868 123.840 119.950 0.037 0.000 2.420 37 F HA 0.659 5.186 4.527 -0.000 0.000 0.352 37 F C 0.009 175.861 175.800 0.087 0.000 1.108 37 F CA -0.079 57.946 58.000 0.043 0.000 1.162 37 F CB 1.313 40.291 39.000 -0.035 0.000 1.118 37 F HN 0.306 nan 8.300 nan 0.000 0.510 38 V N 2.447 122.543 119.914 0.302 0.000 3.087 38 V HA 0.752 4.872 4.120 -0.000 0.000 0.306 38 V C -0.983 175.275 176.094 0.272 0.000 1.187 38 V CA -0.893 61.548 62.300 0.236 0.000 0.999 38 V CB 2.073 33.995 31.823 0.165 0.000 1.049 38 V HN 0.691 nan 8.190 nan 0.000 0.431 39 K N 4.391 124.939 120.400 0.247 0.000 2.234 39 K HA 0.859 5.179 4.320 -0.000 0.000 0.277 39 K C -1.275 175.501 176.600 0.293 0.000 1.038 39 K CA -0.198 56.267 56.287 0.297 0.000 0.888 39 K CB 1.191 33.878 32.500 0.312 0.000 1.091 39 K HN 0.646 nan 8.250 nan 0.000 0.467 40 L N 0.976 122.306 121.223 0.179 0.000 2.309 40 L HA 0.563 4.903 4.340 -0.000 0.000 0.261 40 L C 0.191 176.719 176.870 -0.571 0.000 1.021 40 L CA -1.239 53.518 54.840 -0.139 0.000 0.823 40 L CB 2.317 44.217 42.059 -0.266 0.000 1.366 40 L HN 0.464 nan 8.230 nan 0.000 0.423 41 V N 2.327 121.691 119.914 -0.915 0.000 2.655 41 V HA 0.045 4.165 4.120 -0.000 0.000 0.300 41 V C 0.220 176.008 176.094 -0.511 0.000 1.044 41 V CA -0.109 61.566 62.300 -1.042 0.000 1.095 41 V CB 0.889 32.132 31.823 -0.968 0.000 0.952 41 V HN 0.768 nan 8.190 nan 0.000 0.485 42 N N 7.273 125.744 118.700 -0.381 0.000 2.452 42 N HA 0.180 4.920 4.740 -0.000 0.000 0.266 42 N C -1.826 173.539 175.510 -0.242 0.000 1.175 42 N CA -1.227 51.707 53.050 -0.194 0.000 0.945 42 N CB 1.854 40.253 38.487 -0.145 0.000 1.063 42 N HN 0.436 nan 8.380 nan 0.000 0.472 43 P HA -0.080 nan 4.420 nan 0.000 0.218 43 P C 1.324 178.595 177.300 -0.050 0.000 1.149 43 P CA 0.915 63.963 63.100 -0.087 0.000 0.817 43 P CB 0.151 31.883 31.700 0.054 0.000 0.785 44 C N -2.557 116.691 119.300 -0.086 0.000 2.543 44 C HA 0.141 4.601 4.460 -0.000 0.000 0.289 44 C C 2.844 177.800 174.990 -0.057 0.000 1.368 44 C CA 0.851 59.831 59.018 -0.063 0.000 1.778 44 C CB -1.100 26.581 27.740 -0.098 0.000 2.155 44 C HN 0.243 nan 8.230 nan 0.000 0.529 45 S N 0.715 116.366 115.700 -0.081 0.000 2.406 45 S HA 0.358 4.828 4.470 -0.000 0.000 0.224 45 S C 1.855 176.426 174.600 -0.048 0.000 1.030 45 S CA 1.690 59.855 58.200 -0.058 0.000 0.958 45 S CB -0.918 62.244 63.200 -0.062 0.000 0.811 45 S HN 1.999 nan 8.310 nan 0.000 0.489 46 G N 0.750 109.490 108.800 -0.099 0.000 2.157 46 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.239 46 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.239 46 G C -0.059 174.807 174.900 -0.057 0.000 0.982 46 G CA 0.211 45.241 45.100 -0.116 0.000 0.650 46 G HN 0.517 nan 8.290 nan 0.000 0.527 47 E N 0.254 120.428 120.200 -0.043 0.000 2.602 47 E HA 0.544 4.894 4.350 -0.000 0.000 0.255 47 E C 1.102 177.714 176.600 0.020 0.000 1.268 47 E CA 0.164 56.592 56.400 0.048 0.000 1.007 47 E CB 0.043 29.761 29.700 0.031 0.000 1.208 47 E HN 0.501 nan 8.360 nan 0.000 0.584 48 G N -0.783 108.122 108.800 0.176 0.000 2.415 48 G HA2 0.492 4.452 3.960 -0.000 0.000 0.269 48 G HA3 0.492 4.452 3.960 -0.000 0.000 0.269 48 G C -0.883 174.065 174.900 0.079 0.000 1.209 48 G CA 0.095 45.321 45.100 0.210 0.000 0.835 48 G HN 0.400 nan 8.290 nan 0.000 0.534 49 A N 1.948 124.812 122.820 0.075 0.000 2.459 49 A HA 0.620 4.940 4.320 -0.000 0.000 0.296 49 A C -0.672 176.978 177.584 0.109 0.000 1.039 49 A CA -0.622 51.439 52.037 0.040 0.000 0.698 49 A CB 1.179 20.163 19.000 -0.027 0.000 1.261 49 A HN 0.616 nan 8.150 nan 0.000 0.405 50 I N 2.393 122.992 120.570 0.048 0.000 2.416 50 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 50 I C -0.698 175.447 176.117 0.046 0.000 1.051 50 I CA 0.610 61.998 61.300 0.146 0.000 1.375 50 I CB 0.161 38.266 38.000 0.176 0.000 1.407 50 I HN 0.583 nan 8.210 nan 0.000 0.516 51 Y N 5.811 126.239 120.300 0.213 0.000 2.485 51 Y HA 0.587 5.137 4.550 -0.000 0.000 0.345 51 Y C -0.519 175.501 175.900 0.201 0.000 0.998 51 Y CA -1.038 57.189 58.100 0.213 0.000 1.059 51 Y CB 1.847 40.404 38.460 0.161 0.000 1.234 51 Y HN 0.314 nan 8.280 nan 0.000 0.461 52 L N 4.120 125.537 121.223 0.322 0.000 2.277 52 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 52 L C -1.503 175.524 176.870 0.262 0.000 1.028 52 L CA -0.449 54.421 54.840 0.051 0.000 0.835 52 L CB 0.045 41.958 42.059 -0.245 0.000 1.215 52 L HN 0.504 nan 8.230 nan 0.000 0.425 53 F N 4.500 124.476 119.950 0.044 0.000 2.411 53 F HA 0.487 5.014 4.527 -0.000 0.000 0.355 53 F C 0.611 176.441 175.800 0.050 0.000 1.117 53 F CA -0.392 57.652 58.000 0.075 0.000 1.139 53 F CB 0.469 39.491 39.000 0.037 0.000 1.120 53 F HN 0.615 nan 8.300 nan 0.000 0.493 54 N N 5.976 124.395 118.700 -0.468 0.000 2.482 54 N HA 0.566 5.306 4.740 -0.000 0.000 0.242 54 N C 0.127 175.144 175.510 -0.821 0.000 1.100 54 N CA 0.019 52.821 53.050 -0.413 0.000 0.946 54 N CB 0.188 38.662 38.487 -0.023 0.000 1.227 54 N HN 0.972 nan 8.380 nan 0.000 0.508 55 M N -0.068 119.142 119.600 -0.650 0.000 2.232 55 M HA 0.478 4.958 4.480 -0.000 0.000 0.321 55 M C 2.015 178.175 176.300 -0.233 0.000 1.101 55 M CA 0.155 55.194 55.300 -0.436 0.000 1.181 55 M CB -1.057 31.471 32.600 -0.120 0.000 1.432 55 M HN 1.472 nan 8.290 nan 0.000 0.457 56 C N -0.865 118.359 119.300 -0.126 0.000 5.883 56 C HA -0.197 4.263 4.460 -0.000 0.000 0.327 56 C C 1.979 176.918 174.990 -0.085 0.000 2.424 56 C CA 0.933 59.907 59.018 -0.073 0.000 2.187 56 C CB -2.247 25.460 27.740 -0.056 0.000 3.226 56 C HN 1.067 nan 8.230 nan 0.000 0.268 57 L N 0.332 121.478 121.223 -0.128 0.000 2.354 57 L HA 0.053 4.393 4.340 -0.000 0.000 0.212 57 L C 1.237 178.030 176.870 -0.128 0.000 1.091 57 L CA 2.395 57.168 54.840 -0.112 0.000 0.828 57 L CB -0.569 41.437 42.059 -0.088 0.000 0.973 57 L HN 0.683 nan 8.230 nan 0.000 0.461 58 Q N 0.264 119.942 119.800 -0.203 0.000 2.494 58 Q HA -0.225 4.115 4.340 -0.000 0.000 0.272 58 Q C 0.106 176.058 176.000 -0.081 0.000 1.145 58 Q CA 0.740 56.463 55.803 -0.135 0.000 0.943 58 Q CB -1.811 26.939 28.738 0.021 0.000 1.338 58 Q HN 0.538 nan 8.270 nan 0.000 0.492 59 Q N 0.220 119.921 119.800 -0.165 0.000 2.222 59 Q HA 0.593 4.933 4.340 -0.000 0.000 0.252 59 Q C -0.518 175.437 176.000 -0.075 0.000 0.926 59 Q CA -0.693 55.023 55.803 -0.146 0.000 0.899 59 Q CB 1.363 29.977 28.738 -0.207 0.000 1.250 59 Q HN 0.298 nan 8.270 nan 0.000 0.441 60 L N 3.337 124.505 121.223 -0.093 0.000 2.319 60 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 60 L C -1.518 175.330 176.870 -0.037 0.000 1.005 60 L CA -0.064 54.834 54.840 0.097 0.000 0.828 60 L CB 0.587 42.730 42.059 0.139 0.000 1.227 60 L HN 0.413 nan 8.230 nan 0.000 0.415 61 F N 2.785 122.881 119.950 0.244 0.000 2.450 61 F HA 0.453 4.980 4.527 0.000 0.000 0.332 61 F C 0.386 176.370 175.800 0.306 0.000 1.093 61 F CA -0.542 57.597 58.000 0.233 0.000 1.003 61 F CB 1.562 40.648 39.000 0.144 0.000 1.151 61 F HN 0.449 nan 8.300 nan 0.000 0.474 62 E N 2.309 122.755 120.200 0.411 0.000 2.197 62 E HA 0.495 4.845 4.350 -0.000 0.000 0.281 62 E C -1.621 175.066 176.600 0.145 0.000 0.995 62 E CA -0.631 55.849 56.400 0.134 0.000 0.808 62 E CB 1.426 31.219 29.700 0.156 0.000 1.093 62 E HN 0.439 nan 8.360 nan 0.000 0.394 63 V N 4.783 124.716 119.914 0.031 0.000 2.348 63 V HA 0.286 4.406 4.120 -0.000 0.000 0.270 63 V C -0.135 176.028 176.094 0.115 0.000 1.037 63 V CA -0.578 61.839 62.300 0.195 0.000 0.872 63 V CB 0.850 32.888 31.823 0.358 0.000 1.002 63 V HN 0.628 nan 8.190 nan 0.000 0.464 64 K N 3.273 123.778 120.400 0.175 0.000 2.221 64 K HA 0.704 5.024 4.320 -0.000 0.000 0.258 64 K C -1.114 175.610 176.600 0.208 0.000 0.944 64 K CA -0.401 55.962 56.287 0.128 0.000 0.823 64 K CB 2.052 34.596 32.500 0.074 0.000 1.113 64 K HN 0.458 nan 8.250 nan 0.000 0.431 65 V N 5.328 125.308 119.914 0.111 0.000 2.555 65 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 65 V C -1.325 174.815 176.094 0.077 0.000 1.038 65 V CA -0.876 61.440 62.300 0.025 0.000 0.887 65 V CB 1.092 32.820 31.823 -0.159 0.000 0.991 65 V HN 0.709 nan 8.190 nan 0.000 0.434 66 F N 7.037 126.987 119.950 0.001 0.000 2.421 66 F HA 0.722 5.249 4.527 -0.000 0.000 0.358 66 F C 0.081 175.836 175.800 -0.076 0.000 1.115 66 F CA -0.243 57.764 58.000 0.012 0.000 1.160 66 F CB 0.219 39.300 39.000 0.134 0.000 1.123 66 F HN 0.583 nan 8.300 nan 0.000 0.508 67 K N 5.334 125.314 120.400 -0.701 0.000 2.502 67 K HA 0.592 4.912 4.320 -0.000 0.000 0.254 67 K C -1.285 174.905 176.600 -0.683 0.000 0.947 67 K CA -0.737 55.159 56.287 -0.653 0.000 0.834 67 K CB 1.477 33.794 32.500 -0.306 0.000 1.112 67 K HN 0.829 nan 8.250 nan 0.000 0.427 68 E N 1.063 120.846 120.200 -0.695 0.000 2.331 68 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 68 E C -0.650 175.914 176.600 -0.059 0.000 0.895 68 E CA -0.601 55.617 56.400 -0.303 0.000 0.753 68 E CB 1.667 31.242 29.700 -0.207 0.000 1.216 68 E HN 0.728 nan 8.360 nan 0.000 0.434 69 K N 1.997 122.361 120.400 -0.062 0.000 2.258 69 K HA 0.139 4.459 4.320 -0.000 0.000 0.264 69 K C -0.009 176.486 176.600 -0.176 0.000 1.007 69 K CA 0.437 56.593 56.287 -0.220 0.000 0.941 69 K CB -0.159 32.123 32.500 -0.363 0.000 0.966 69 K HN 0.774 nan 8.250 nan 0.000 0.480 70 H N 0.890 119.885 119.070 -0.125 0.000 2.847 70 H HA -0.124 4.432 4.556 -0.000 0.000 0.336 70 H C -0.560 174.477 175.328 -0.485 0.000 1.221 70 H CA 0.895 56.797 56.048 -0.242 0.000 1.162 70 H CB -1.917 27.704 29.762 -0.235 0.000 1.566 70 H HN 0.787 nan 8.280 nan 0.000 0.430 71 H N -0.356 118.654 119.070 -0.101 0.000 2.980 71 H HA 0.657 5.213 4.556 -0.000 0.000 0.367 71 H C -0.290 174.908 175.328 -0.217 0.000 1.206 71 H CA -0.502 55.440 56.048 -0.177 0.000 1.126 71 H CB 2.737 32.381 29.762 -0.197 0.000 1.838 71 H HN 0.266 nan 8.280 nan 0.000 0.552 72 S N 0.447 116.033 115.700 -0.189 0.000 2.543 72 S HA 0.236 4.706 4.470 -0.000 0.000 0.274 72 S C -1.512 172.867 174.600 -0.368 0.000 1.149 72 S CA -0.827 57.238 58.200 -0.225 0.000 0.866 72 S CB 1.538 64.608 63.200 -0.216 0.000 1.111 72 S HN 0.432 nan 8.310 nan 0.000 0.457 73 W N 1.621 122.874 121.300 -0.077 0.000 2.516 73 W HA 0.693 5.353 4.660 -0.000 0.000 0.343 73 W C -0.784 175.776 176.519 0.068 0.000 1.094 73 W CA -0.507 56.824 57.345 -0.022 0.000 1.250 73 W CB 0.824 30.299 29.460 0.026 0.000 1.308 73 W HN 0.429 nan 8.180 nan 0.000 0.588 74 F N 3.409 123.567 119.950 0.346 0.000 2.552 74 F HA 0.397 4.924 4.527 0.000 0.000 0.369 74 F C -0.410 175.501 175.800 0.186 0.000 1.112 74 F CA -1.858 56.259 58.000 0.196 0.000 1.129 74 F CB 0.233 39.309 39.000 0.128 0.000 1.360 74 F HN 0.022 nan 8.300 nan 0.000 0.473 75 I N 5.037 125.791 120.570 0.306 0.000 2.269 75 I HA 0.159 4.329 4.170 -0.000 0.000 0.293 75 I C 0.903 177.069 176.117 0.081 0.000 1.106 75 I CA 0.153 61.539 61.300 0.144 0.000 1.248 75 I CB -0.114 37.923 38.000 0.061 0.000 1.444 75 I HN 0.512 nan 8.210 nan 0.000 0.497 76 N N 4.088 122.827 118.700 0.064 0.000 3.600 76 N HA -0.298 4.442 4.740 -0.000 0.000 0.201 76 N C 0.644 176.142 175.510 -0.018 0.000 0.245 76 N CA 1.753 54.815 53.050 0.020 0.000 2.387 76 N CB -0.501 37.992 38.487 0.010 0.000 1.323 76 N HN 0.589 nan 8.380 nan 0.000 0.383 77 Q N 1.293 121.080 119.800 -0.021 0.000 2.158 77 Q HA 0.374 4.714 4.340 -0.000 0.000 0.306 77 Q C -0.405 175.573 176.000 -0.035 0.000 0.878 77 Q CA 0.046 55.818 55.803 -0.052 0.000 1.136 77 Q CB 0.954 29.668 28.738 -0.040 0.000 1.253 77 Q HN 0.598 nan 8.270 nan 0.000 0.441 78 S N -2.080 113.619 115.700 -0.001 0.000 2.720 78 S HA 0.758 5.228 4.470 -0.000 0.000 0.287 78 S C -1.031 173.664 174.600 0.159 0.000 1.168 78 S CA -0.840 57.391 58.200 0.052 0.000 0.832 78 S CB 2.459 65.691 63.200 0.054 0.000 1.166 78 S HN -0.018 nan 8.310 nan 0.000 0.493 79 V N 0.757 120.787 119.914 0.194 0.000 2.709 79 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 79 V C -1.748 174.464 176.094 0.197 0.000 1.062 79 V CA -0.308 62.174 62.300 0.304 0.000 0.901 79 V CB 1.877 33.916 31.823 0.361 0.000 1.003 79 V HN 0.942 nan 8.190 nan 0.000 0.425 80 Q N 2.873 122.806 119.800 0.222 0.000 2.333 80 Q HA 0.368 4.708 4.340 -0.000 0.000 0.268 80 Q C 0.909 176.992 176.000 0.138 0.000 1.007 80 Q CA 0.437 56.341 55.803 0.169 0.000 0.810 80 Q CB 1.968 30.826 28.738 0.199 0.000 1.264 80 Q HN 0.998 nan 8.270 nan 0.000 0.452 81 S N 2.602 118.346 115.700 0.075 0.000 2.368 81 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 81 S C 1.549 176.165 174.600 0.027 0.000 1.044 81 S CA 2.279 60.501 58.200 0.036 0.000 1.062 81 S CB -0.245 62.965 63.200 0.017 0.000 0.931 81 S HN 0.845 nan 8.310 nan 0.000 0.440 82 G N -0.001 108.827 108.800 0.048 0.000 2.639 82 G HA2 0.151 4.111 3.960 -0.000 0.000 0.216 82 G HA3 0.151 4.111 3.960 -0.000 0.000 0.216 82 G C 1.275 176.189 174.900 0.024 0.000 1.267 82 G CA 0.855 45.975 45.100 0.034 0.000 0.801 82 G HN 1.702 nan 8.290 nan 0.000 0.592 83 G N -1.576 107.290 108.800 0.111 0.000 2.159 83 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.227 83 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.227 83 G C 0.347 175.305 174.900 0.097 0.000 0.986 83 G CA 0.206 45.223 45.100 -0.139 0.000 0.651 83 G HN 0.605 nan 8.290 nan 0.000 0.523 84 L N -0.164 121.184 121.223 0.208 0.000 2.467 84 L HA 0.653 4.993 4.340 -0.000 0.000 0.270 84 L C 0.441 177.454 176.870 0.239 0.000 1.205 84 L CA -0.546 54.330 54.840 0.060 0.000 0.828 84 L CB 0.885 42.858 42.059 -0.144 0.000 1.101 84 L HN 0.175 nan 8.230 nan 0.000 0.479 85 L N 2.383 123.663 121.223 0.095 0.000 2.441 85 L HA 0.417 4.757 4.340 -0.000 0.000 0.270 85 L C -0.621 176.034 176.870 -0.359 0.000 0.973 85 L CA -0.068 54.745 54.840 -0.044 0.000 0.842 85 L CB 1.015 43.154 42.059 0.133 0.000 1.239 85 L HN 0.419 nan 8.230 nan 0.000 0.406 86 H N 4.651 123.417 119.070 -0.505 0.000 2.472 86 H HA 0.440 4.996 4.556 -0.000 0.000 0.335 86 H C -1.266 173.631 175.328 -0.718 0.000 1.136 86 H CA -0.110 55.527 56.048 -0.686 0.000 1.264 86 H CB 1.308 30.108 29.762 -1.602 0.000 1.486 86 H HN 0.421 nan 8.280 nan 0.000 0.517 87 F N 0.189 120.107 119.950 -0.054 0.000 2.507 87 F HA 0.356 4.883 4.527 -0.000 0.000 0.328 87 F C 0.196 176.128 175.800 0.219 0.000 1.136 87 F CA -0.849 57.204 58.000 0.089 0.000 0.930 87 F CB 1.609 40.649 39.000 0.067 0.000 1.166 87 F HN 0.568 nan 8.300 nan 0.000 0.436 88 A N 2.550 125.612 122.820 0.405 0.000 3.016 88 A HA 0.487 4.807 4.320 -0.000 0.000 0.303 88 A C 0.141 177.933 177.584 0.347 0.000 1.507 88 A CA -0.483 51.747 52.037 0.322 0.000 1.196 88 A CB -0.892 18.146 19.000 0.064 0.000 1.169 88 A HN 0.665 nan 8.150 nan 0.000 0.544 89 T N 0.746 115.558 114.554 0.429 0.000 2.845 89 T HA 0.583 4.933 4.350 -0.000 0.000 0.288 89 T C -2.663 172.319 174.700 0.470 0.000 0.980 89 T CA -2.165 60.184 62.100 0.415 0.000 1.071 89 T CB 1.282 70.308 68.868 0.263 0.000 0.941 89 T HN 0.353 nan 8.240 nan 0.000 0.487 90 P HA 0.231 nan 4.420 nan 0.000 0.271 90 P C -0.533 176.809 177.300 0.070 0.000 1.216 90 P CA -0.398 62.692 63.100 -0.016 0.000 0.771 90 P CB 0.990 32.622 31.700 -0.112 0.000 0.864 91 V N 2.823 122.780 119.914 0.073 0.000 2.581 91 V HA 0.241 4.361 4.120 -0.000 0.000 0.303 91 V C -0.239 175.940 176.094 0.142 0.000 1.041 91 V CA -0.745 61.661 62.300 0.177 0.000 0.907 91 V CB 1.611 33.642 31.823 0.347 0.000 0.994 91 V HN 0.499 nan 8.190 nan 0.000 0.442 92 D N 6.489 127.020 120.400 0.218 0.000 2.371 92 D HA 0.303 4.943 4.640 -0.000 0.000 0.256 92 D C -1.764 174.634 176.300 0.163 0.000 1.193 92 D CA -1.237 52.861 54.000 0.164 0.000 0.881 92 D CB 1.788 42.681 40.800 0.156 0.000 1.143 92 D HN 0.352 nan 8.370 nan 0.000 0.473 93 P HA -0.043 nan 4.420 nan 0.000 0.237 93 P C 1.222 178.501 177.300 -0.035 0.000 1.178 93 P CA 0.074 63.183 63.100 0.014 0.000 0.766 93 P CB 0.269 31.951 31.700 -0.029 0.000 0.876 94 L N -1.713 119.434 121.223 -0.126 0.000 2.056 94 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 94 L C 2.101 178.882 176.870 -0.148 0.000 1.078 94 L CA 1.740 56.399 54.840 -0.301 0.000 0.749 94 L CB -1.765 39.868 42.059 -0.708 0.000 0.901 94 L HN -0.019 nan 8.230 nan 0.000 0.433 95 F N -0.049 119.983 119.950 0.137 0.000 2.091 95 F HA -0.258 4.268 4.527 -0.000 0.000 0.299 95 F C 2.437 178.301 175.800 0.107 0.000 1.103 95 F CA 1.135 59.250 58.000 0.192 0.000 1.228 95 F CB -1.060 38.092 39.000 0.253 0.000 0.984 95 F HN -0.004 nan 8.300 nan 0.000 0.477 96 L N -0.623 120.750 121.223 0.249 0.000 2.027 96 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 96 L C 2.376 179.342 176.870 0.160 0.000 1.074 96 L CA 1.341 56.258 54.840 0.130 0.000 0.745 96 L CB -0.864 41.209 42.059 0.024 0.000 0.898 96 L HN 0.084 nan 8.230 nan 0.000 0.433 97 L N -1.301 119.981 121.223 0.098 0.000 2.079 97 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 97 L C 2.460 179.379 176.870 0.081 0.000 1.081 97 L CA 1.087 55.976 54.840 0.082 0.000 0.752 97 L CB -0.507 41.512 42.059 -0.067 0.000 0.896 97 L HN 0.248 nan 8.230 nan 0.000 0.433 98 L N -0.911 120.335 121.223 0.039 0.000 2.043 98 L HA -0.326 4.014 4.340 -0.000 0.000 0.212 98 L C 2.789 179.641 176.870 -0.029 0.000 1.075 98 L CA 1.480 56.332 54.840 0.020 0.000 0.752 98 L CB -0.771 41.340 42.059 0.086 0.000 0.891 98 L HN 0.432 nan 8.230 nan 0.000 0.432 99 H N -0.547 118.460 119.070 -0.104 0.000 2.289 99 H HA -0.251 4.305 4.556 -0.000 0.000 0.296 99 H C 2.204 177.349 175.328 -0.305 0.000 1.091 99 H CA 2.485 58.380 56.048 -0.255 0.000 1.274 99 H CB -0.187 29.337 29.762 -0.397 0.000 1.364 99 H HN 0.338 nan 8.280 nan 0.000 0.490 100 Y N 0.407 120.643 120.300 -0.108 0.000 2.373 100 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 100 Y C 2.924 178.723 175.900 -0.169 0.000 1.129 100 Y CA 0.553 58.567 58.100 -0.143 0.000 1.226 100 Y CB -0.235 38.203 38.460 -0.036 0.000 1.000 100 Y HN 0.114 nan 8.280 nan 0.000 0.549 101 L N -0.916 120.287 121.223 -0.034 0.000 2.109 101 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 101 L C 1.991 178.713 176.870 -0.248 0.000 1.086 101 L CA 1.030 55.825 54.840 -0.075 0.000 0.760 101 L CB -0.357 41.701 42.059 -0.002 0.000 0.910 101 L HN 0.218 nan 8.230 nan 0.000 0.437 102 I N -0.523 119.782 120.570 -0.440 0.000 2.286 102 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 102 I C 2.434 178.347 176.117 -0.339 0.000 1.104 102 I CA 1.197 62.134 61.300 -0.604 0.000 1.397 102 I CB -0.212 37.431 38.000 -0.594 0.000 1.072 102 I HN 0.110 nan 8.210 nan 0.000 0.417 103 K N 0.859 121.077 120.400 -0.303 0.000 2.147 103 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 103 K C 2.130 178.659 176.600 -0.118 0.000 1.049 103 K CA 1.466 57.622 56.287 -0.217 0.000 0.936 103 K CB -0.199 32.140 32.500 -0.268 0.000 0.722 103 K HN 0.324 nan 8.250 nan 0.000 0.446 104 A N 0.991 123.754 122.820 -0.094 0.000 2.067 104 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 104 A C 1.612 179.181 177.584 -0.024 0.000 1.156 104 A CA 1.424 53.440 52.037 -0.034 0.000 0.683 104 A CB -0.199 18.797 19.000 -0.008 0.000 0.808 104 A HN 0.244 nan 8.150 nan 0.000 0.455 105 D N -0.316 120.053 120.400 -0.051 0.000 2.269 105 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 105 D C 2.174 178.474 176.300 0.001 0.000 0.963 105 D CA 1.548 55.546 54.000 -0.002 0.000 0.864 105 D CB -0.097 40.722 40.800 0.033 0.000 0.936 105 D HN 0.383 nan 8.370 nan 0.000 0.505 106 K N 1.038 121.424 120.400 -0.024 0.000 2.089 106 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 106 K C 0.969 177.574 176.600 0.009 0.000 1.048 106 K CA 1.736 58.016 56.287 -0.011 0.000 0.926 106 K CB -0.984 31.502 32.500 -0.023 0.000 0.714 106 K HN 0.535 nan 8.250 nan 0.000 0.448 107 E N 0.274 120.482 120.200 0.014 0.000 2.046 107 E HA 0.354 4.704 4.350 -0.000 0.000 0.279 107 E C 1.243 177.867 176.600 0.040 0.000 0.989 107 E CA -0.064 56.353 56.400 0.029 0.000 0.798 107 E CB 0.901 30.621 29.700 0.032 0.000 1.086 107 E HN 0.248 nan 8.360 nan 0.000 0.399 108 G N 4.385 113.212 108.800 0.045 0.000 2.766 108 G HA2 -0.448 3.511 3.960 -0.000 0.000 0.222 108 G HA3 -0.448 3.511 3.960 -0.000 0.000 0.222 108 G C 0.981 175.926 174.900 0.076 0.000 1.225 108 G CA 1.855 46.989 45.100 0.057 0.000 0.784 108 G HN 0.814 nan 8.290 nan 0.000 0.631 109 K N -0.324 120.139 120.400 0.106 0.000 2.552 109 K HA 0.253 4.573 4.320 -0.000 0.000 0.276 109 K C 0.045 176.771 176.600 0.210 0.000 0.960 109 K CA 0.141 56.535 56.287 0.177 0.000 0.961 109 K CB -0.492 32.094 32.500 0.144 0.000 0.902 109 K HN 0.245 nan 8.250 nan 0.000 0.515 110 F N 1.431 121.428 119.950 0.079 0.000 2.484 110 F HA 0.163 4.690 4.527 -0.000 0.000 0.360 110 F C 1.467 177.408 175.800 0.234 0.000 1.101 110 F CA 0.371 58.454 58.000 0.138 0.000 1.251 110 F CB 1.097 40.160 39.000 0.105 0.000 1.132 110 F HN 0.461 nan 8.300 nan 0.000 0.570 111 Q N 4.971 124.982 119.800 0.351 0.000 2.394 111 Q HA 0.368 4.708 4.340 -0.000 0.000 0.273 111 Q C -2.528 173.564 176.000 0.154 0.000 1.089 111 Q CA -2.018 53.951 55.803 0.276 0.000 0.812 111 Q CB 2.609 31.429 28.738 0.137 0.000 1.353 111 Q HN 0.226 nan 8.270 nan 0.000 0.438 112 P HA 0.072 nan 4.420 nan 0.000 0.277 112 P C 0.745 178.003 177.300 -0.071 0.000 1.240 112 P CA -0.329 62.597 63.100 -0.289 0.000 0.798 112 P CB 0.996 32.366 31.700 -0.549 0.000 0.979 113 L N 2.765 123.981 121.223 -0.012 0.000 2.089 113 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 113 L C 2.661 179.469 176.870 -0.104 0.000 1.079 113 L CA 3.039 57.833 54.840 -0.078 0.000 0.758 113 L CB -1.533 40.443 42.059 -0.137 0.000 0.891 113 L HN 0.548 nan 8.230 nan 0.000 0.433 114 D N -2.245 118.096 120.400 -0.098 0.000 2.218 114 D HA -0.219 4.421 4.640 -0.000 0.000 0.204 114 D C 1.935 178.188 176.300 -0.078 0.000 0.976 114 D CA 1.597 55.542 54.000 -0.093 0.000 0.853 114 D CB -0.317 40.434 40.800 -0.083 0.000 0.939 114 D HN 0.663 nan 8.370 nan 0.000 0.481 115 Q N -1.046 118.717 119.800 -0.061 0.000 2.247 115 Q HA 0.232 4.572 4.340 -0.000 0.000 0.211 115 Q C 1.986 177.976 176.000 -0.018 0.000 0.861 115 Q CA -0.050 55.735 55.803 -0.030 0.000 0.949 115 Q CB 1.515 30.251 28.738 -0.004 0.000 1.115 115 Q HN 0.503 nan 8.270 nan 0.000 0.507 116 V N -0.249 119.644 119.914 -0.036 0.000 2.403 116 V HA -0.015 4.105 4.120 -0.000 0.000 0.239 116 V C 0.992 177.062 176.094 -0.040 0.000 1.041 116 V CA 0.722 63.011 62.300 -0.018 0.000 1.051 116 V CB 0.453 32.264 31.823 -0.018 0.000 0.704 116 V HN 0.097 nan 8.190 nan 0.000 0.472 117 V N 4.498 124.315 119.914 -0.162 0.000 2.287 117 V HA 0.362 4.482 4.120 -0.000 0.000 0.246 117 V C -0.496 175.370 176.094 -0.380 0.000 1.165 117 V CA -0.053 61.987 62.300 -0.433 0.000 1.088 117 V CB 0.239 31.721 31.823 -0.568 0.000 1.242 117 V HN 0.322 nan 8.190 nan 0.000 0.497 118 V N 2.015 121.799 119.914 -0.217 0.000 2.623 118 V HA 0.959 5.079 4.120 -0.000 0.000 0.304 118 V C -0.586 175.567 176.094 0.099 0.000 1.054 118 V CA 0.012 62.271 62.300 -0.069 0.000 0.882 118 V CB 1.524 33.336 31.823 -0.017 0.000 1.002 118 V HN 0.676 nan 8.190 nan 0.000 0.424 119 D N 1.625 122.092 120.400 0.112 0.000 2.763 119 D HA 0.661 5.301 4.640 -0.000 0.000 0.235 119 D C 0.472 176.851 176.300 0.131 0.000 1.334 119 D CA 0.158 54.298 54.000 0.234 0.000 0.950 119 D CB 1.417 42.498 40.800 0.469 0.000 1.433 119 D HN 1.135 nan 8.370 nan 0.000 0.580 120 N N -0.239 118.512 118.700 0.085 0.000 2.171 120 N HA 0.149 4.889 4.740 -0.000 0.000 0.184 120 N C 2.519 178.008 175.510 -0.035 0.000 1.021 120 N CA 2.501 55.564 53.050 0.021 0.000 0.854 120 N CB -0.687 37.807 38.487 0.010 0.000 0.994 120 N HN 1.390 nan 8.380 nan 0.000 0.426 121 V N -1.141 118.723 119.914 -0.084 0.000 2.427 121 V HA 0.258 4.378 4.120 -0.000 0.000 0.248 121 V C 0.710 176.482 176.094 -0.536 0.000 1.051 121 V CA 1.169 63.263 62.300 -0.344 0.000 1.048 121 V CB -0.456 31.090 31.823 -0.462 0.000 0.666 121 V HN 0.477 nan 8.190 nan 0.000 0.456 122 F N 0.207 120.189 119.950 0.054 0.000 2.366 122 F HA 0.443 4.970 4.527 -0.000 0.000 0.357 122 F C -1.780 174.039 175.800 0.030 0.000 1.107 122 F CA -2.006 56.025 58.000 0.050 0.000 1.208 122 F CB 1.232 40.275 39.000 0.071 0.000 1.464 122 F HN 0.056 nan 8.300 nan 0.000 0.501 123 P HA -0.080 nan 4.420 nan 0.000 0.230 123 P C 0.755 178.064 177.300 0.015 0.000 1.158 123 P CA 0.941 64.066 63.100 0.042 0.000 0.769 123 P CB 0.224 31.930 31.700 0.010 0.000 0.807 124 N N -0.298 118.426 118.700 0.040 0.000 2.485 124 N HA -0.041 4.699 4.740 -0.000 0.000 0.199 124 N C 1.097 176.552 175.510 -0.091 0.000 1.236 124 N CA 0.441 53.474 53.050 -0.028 0.000 0.852 124 N CB -0.399 38.088 38.487 -0.001 0.000 1.018 124 N HN 0.346 nan 8.380 nan 0.000 0.457 125 C N -1.757 117.492 119.300 -0.084 0.000 2.456 125 C HA 0.155 4.615 4.460 -0.000 0.000 0.279 125 C C 2.770 177.606 174.990 -0.258 0.000 1.427 125 C CA -0.244 58.654 59.018 -0.200 0.000 1.778 125 C CB -1.866 25.684 27.740 -0.317 0.000 1.842 125 C HN 0.353 nan 8.230 nan 0.000 0.531 126 I N 0.926 121.377 120.570 -0.198 0.000 2.916 126 I HA 0.165 4.335 4.170 -0.000 0.000 0.267 126 I C 2.353 178.342 176.117 -0.214 0.000 1.263 126 I CA 1.568 62.758 61.300 -0.184 0.000 1.471 126 I CB -1.017 36.904 38.000 -0.131 0.000 1.089 126 I HN 0.584 nan 8.210 nan 0.000 0.468 127 L N -0.976 120.075 121.223 -0.287 0.000 2.240 127 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 127 L C 2.547 179.213 176.870 -0.340 0.000 1.106 127 L CA 0.807 55.385 54.840 -0.438 0.000 0.793 127 L CB -0.448 41.144 42.059 -0.780 0.000 0.927 127 L HN 0.498 nan 8.230 nan 0.000 0.446 128 L N -0.767 120.299 121.223 -0.263 0.000 2.156 128 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 128 L C 2.424 179.192 176.870 -0.170 0.000 1.095 128 L CA 0.485 55.209 54.840 -0.193 0.000 0.770 128 L CB -0.373 41.573 42.059 -0.188 0.000 0.914 128 L HN 0.186 nan 8.230 nan 0.000 0.439 129 L N -0.096 121.016 121.223 -0.184 0.000 2.131 129 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 129 L C 1.343 178.144 176.870 -0.115 0.000 1.092 129 L CA 1.676 56.422 54.840 -0.157 0.000 0.759 129 L CB -0.282 41.682 42.059 -0.157 0.000 0.903 129 L HN 0.055 nan 8.230 nan 0.000 0.435 130 K N 0.338 120.677 120.400 -0.101 0.000 3.095 130 K HA 0.353 4.673 4.320 -0.000 0.000 0.220 130 K C -0.677 175.916 176.600 -0.012 0.000 1.216 130 K CA -0.061 56.196 56.287 -0.051 0.000 1.167 130 K CB -0.119 32.362 32.500 -0.032 0.000 1.199 130 K HN 0.191 nan 8.250 nan 0.000 0.458 131 L N 2.446 123.649 121.223 -0.034 0.000 2.307 131 L HA 0.343 4.683 4.340 -0.000 0.000 0.282 131 L C -2.091 174.765 176.870 -0.022 0.000 1.051 131 L CA -1.915 52.919 54.840 -0.010 0.000 0.804 131 L CB 1.272 43.307 42.059 -0.040 0.000 1.197 131 L HN 0.052 nan 8.230 nan 0.000 0.431 132 P HA 0.225 nan 4.420 nan 0.000 0.279 132 P C 0.219 177.501 177.300 -0.031 0.000 1.239 132 P CA -0.110 62.978 63.100 -0.019 0.000 0.789 132 P CB 1.109 32.800 31.700 -0.015 0.000 0.933 133 G N 1.716 110.497 108.800 -0.031 0.000 2.273 133 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 133 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 133 G C 0.586 175.448 174.900 -0.062 0.000 1.047 133 G CA 0.248 45.328 45.100 -0.034 0.000 0.869 133 G HN 0.517 nan 8.290 nan 0.000 0.502 134 L N -0.613 120.561 121.223 -0.081 0.000 1.994 134 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 134 L C 3.242 180.005 176.870 -0.178 0.000 1.071 134 L CA 2.659 57.420 54.840 -0.132 0.000 0.745 134 L CB -0.589 41.385 42.059 -0.143 0.000 0.892 134 L HN 0.563 nan 8.230 nan 0.000 0.431 135 E N 0.474 120.588 120.200 -0.142 0.000 2.160 135 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 135 E C 2.236 178.543 176.600 -0.488 0.000 0.991 135 E CA 2.071 58.356 56.400 -0.192 0.000 0.810 135 E CB -0.979 28.699 29.700 -0.036 0.000 0.742 135 E HN 0.590 nan 8.360 nan 0.000 0.466 136 K N 0.556 120.803 120.400 -0.255 0.000 2.026 136 K HA 0.117 4.437 4.320 -0.000 0.000 0.208 136 K C 2.374 178.922 176.600 -0.087 0.000 1.048 136 K CA 1.695 57.901 56.287 -0.135 0.000 0.929 136 K CB -0.953 31.547 32.500 -0.001 0.000 0.713 136 K HN 0.775 nan 8.250 nan 0.000 0.439 137 L N -1.762 119.419 121.223 -0.070 0.000 2.341 137 L HA 0.298 4.638 4.340 -0.000 0.000 0.214 137 L C 2.265 179.096 176.870 -0.066 0.000 1.115 137 L CA 0.807 55.666 54.840 0.032 0.000 0.820 137 L CB -0.394 41.635 42.059 -0.050 0.000 0.944 137 L HN 0.143 nan 8.230 nan 0.000 0.452 138 L N -0.409 120.686 121.223 -0.214 0.000 2.376 138 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 138 L C 2.602 179.405 176.870 -0.113 0.000 1.133 138 L CA 0.455 55.158 54.840 -0.228 0.000 0.816 138 L CB -0.748 41.118 42.059 -0.320 0.000 0.933 138 L HN 0.387 nan 8.230 nan 0.000 0.449 139 H N -1.309 117.722 119.070 -0.064 0.000 2.421 139 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 139 H C 2.083 177.291 175.328 -0.201 0.000 1.087 139 H CA 1.376 57.350 56.048 -0.123 0.000 1.330 139 H CB -0.276 29.375 29.762 -0.185 0.000 1.388 139 H HN 0.489 nan 8.280 nan 0.000 0.526 140 H N -0.986 118.055 119.070 -0.049 0.000 2.423 140 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 140 H C 2.061 177.237 175.328 -0.254 0.000 1.075 140 H CA 1.216 57.167 56.048 -0.161 0.000 1.342 140 H CB 0.552 30.078 29.762 -0.393 0.000 1.395 140 H HN 0.046 nan 8.280 nan 0.000 0.530 141 V N -0.735 119.062 119.914 -0.194 0.000 3.307 141 V HA 0.069 4.189 4.120 -0.000 0.000 0.244 141 V C 0.827 176.846 176.094 -0.126 0.000 1.196 141 V CA 1.138 63.306 62.300 -0.221 0.000 1.132 141 V CB 0.838 32.437 31.823 -0.373 0.000 0.875 141 V HN 0.499 nan 8.190 nan 0.000 0.468 142 T N -2.398 112.123 114.554 -0.054 0.000 2.888 142 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 142 T C -0.952 173.798 174.700 0.082 0.000 1.063 142 T CA -0.735 61.372 62.100 0.011 0.000 1.010 142 T CB 2.777 71.706 68.868 0.103 0.000 1.214 142 T HN -0.015 nan 8.240 nan 0.000 0.533 143 E N 1.422 121.665 120.200 0.072 0.000 2.171 143 E HA 0.315 4.665 4.350 -0.000 0.000 0.271 143 E C -0.480 176.242 176.600 0.203 0.000 0.916 143 E CA -0.520 55.958 56.400 0.128 0.000 0.774 143 E CB 2.080 31.851 29.700 0.119 0.000 1.128 143 E HN 0.845 nan 8.360 nan 0.000 0.403 144 E N 0.393 120.689 120.200 0.160 0.000 2.202 144 E HA 0.737 5.087 4.350 -0.000 0.000 0.272 144 E C -0.267 176.377 176.600 0.074 0.000 0.951 144 E CA -0.893 55.502 56.400 -0.007 0.000 0.813 144 E CB 1.426 30.943 29.700 -0.304 0.000 1.151 144 E HN 0.311 nan 8.360 nan 0.000 0.398 154 K N 1.332 121.708 120.400 -0.039 0.000 2.185 154 K HA 0.780 5.100 4.320 -0.000 0.000 0.271 154 K C -0.593 175.909 176.600 -0.164 0.000 1.013 154 K CA -0.119 56.149 56.287 -0.031 0.000 0.943 154 K CB 0.289 32.775 32.500 -0.024 0.000 0.998 154 K HN 0.725 nan 8.250 nan 0.000 0.468 155 Y N 0.204 120.432 120.300 -0.120 0.000 2.377 155 Y HA 0.546 5.096 4.550 -0.000 0.000 0.339 155 Y C -0.666 175.195 175.900 -0.064 0.000 1.011 155 Y CA -0.563 57.558 58.100 0.035 0.000 1.093 155 Y CB 1.790 40.325 38.460 0.126 0.000 1.201 155 Y HN 0.606 nan 8.280 nan 0.000 0.455 156 Y N 0.896 121.347 120.300 0.251 0.000 2.462 156 Y HA 0.717 5.267 4.550 -0.000 0.000 0.346 156 Y C -0.030 175.735 175.900 -0.226 0.000 0.976 156 Y CA -1.126 57.005 58.100 0.051 0.000 1.044 156 Y CB 1.763 40.216 38.460 -0.012 0.000 1.230 156 Y HN 0.486 nan 8.280 nan 0.000 0.455 157 K N 1.943 122.104 120.400 -0.400 0.000 2.443 157 K HA 0.468 4.788 4.320 -0.000 0.000 0.252 157 K C -1.639 174.837 176.600 -0.207 0.000 0.933 157 K CA -1.053 54.906 56.287 -0.548 0.000 0.792 157 K CB 1.057 32.739 32.500 -1.364 0.000 1.185 157 K HN 0.747 nan 8.250 nan 0.000 0.425 158 Y N 2.269 122.463 120.300 -0.176 0.000 2.610 158 Y HA 0.308 4.858 4.550 -0.000 0.000 0.332 158 Y C 0.401 176.252 175.900 -0.083 0.000 1.201 158 Y CA 0.961 59.000 58.100 -0.103 0.000 1.465 158 Y CB 0.791 39.205 38.460 -0.076 0.000 1.283 158 Y HN 0.574 nan 8.280 nan 0.000 0.563 159 S N 4.809 120.040 115.700 -0.781 0.000 2.653 159 S HA 0.281 4.751 4.470 -0.000 0.000 0.272 159 S C 0.062 174.174 174.600 -0.814 0.000 1.221 159 S CA -0.983 56.842 58.200 -0.626 0.000 1.149 159 S CB 1.311 64.349 63.200 -0.269 0.000 1.029 159 S HN 0.767 nan 8.310 nan 0.000 0.481 160 K N 1.979 121.880 120.400 -0.832 0.000 2.074 160 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 160 K C 1.319 177.839 176.600 -0.135 0.000 1.048 160 K CA 1.518 57.583 56.287 -0.371 0.000 0.926 160 K CB -0.336 32.154 32.500 -0.018 0.000 0.713 160 K HN 0.516 nan 8.250 nan 0.000 0.444 161 E N 1.142 121.283 120.200 -0.098 0.000 2.358 161 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 161 E C 1.597 178.195 176.600 -0.003 0.000 1.010 161 E CA 0.792 57.188 56.400 -0.006 0.000 0.856 161 E CB -0.029 29.687 29.700 0.026 0.000 0.795 161 E HN 0.427 nan 8.360 nan 0.000 0.504 162 K N 0.553 120.919 120.400 -0.057 0.000 2.211 162 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 162 K C 2.247 178.870 176.600 0.037 0.000 1.052 162 K CA 1.231 57.510 56.287 -0.015 0.000 0.973 162 K CB 0.184 32.651 32.500 -0.054 0.000 0.766 162 K HN 0.180 nan 8.250 nan 0.000 0.466 163 T N -0.384 114.169 114.554 -0.001 0.000 2.770 163 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 163 T C 1.971 176.781 174.700 0.184 0.000 1.039 163 T CA 0.678 62.866 62.100 0.147 0.000 1.142 163 T CB -0.413 68.542 68.868 0.146 0.000 0.868 163 T HN 0.043 nan 8.240 nan 0.000 0.435 164 L N 1.277 122.502 121.223 0.002 0.000 2.127 164 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 164 L C 3.472 180.105 176.870 -0.396 0.000 1.089 164 L CA 1.847 56.541 54.840 -0.243 0.000 0.757 164 L CB -0.813 41.044 42.059 -0.337 0.000 0.899 164 L HN 0.490 nan 8.230 nan 0.000 0.434 165 K N -0.513 119.815 120.400 -0.120 0.000 2.025 165 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 165 K C 1.676 178.318 176.600 0.070 0.000 1.049 165 K CA 1.502 57.796 56.287 0.013 0.000 0.933 165 K CB -1.666 30.905 32.500 0.118 0.000 0.714 165 K HN 0.567 nan 8.250 nan 0.000 0.438 166 W N 0.716 121.989 121.300 -0.046 0.000 2.402 166 W HA 0.020 4.680 4.660 -0.000 0.000 0.286 166 W C 1.563 178.032 176.519 -0.084 0.000 1.221 166 W CA 1.155 58.479 57.345 -0.035 0.000 1.257 166 W CB -0.002 29.450 29.460 -0.013 0.000 1.120 166 W HN 0.173 nan 8.180 nan 0.000 0.551 167 L N 0.924 122.011 121.223 -0.227 0.000 2.093 167 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 167 L C 2.952 179.635 176.870 -0.311 0.000 1.085 167 L CA 1.887 56.484 54.840 -0.404 0.000 0.755 167 L CB -1.461 40.514 42.059 -0.141 0.000 0.904 167 L HN 0.220 nan 8.230 nan 0.000 0.435 168 E N 0.814 120.878 120.200 -0.227 0.000 2.150 168 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 168 E C 2.353 178.901 176.600 -0.087 0.000 0.985 168 E CA 1.708 58.050 56.400 -0.096 0.000 0.814 168 E CB -0.759 28.955 29.700 0.023 0.000 0.752 168 E HN 0.562 nan 8.360 nan 0.000 0.466 169 K N 1.111 121.425 120.400 -0.144 0.000 2.155 169 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 169 K C 2.258 178.722 176.600 -0.227 0.000 1.052 169 K CA 1.427 57.630 56.287 -0.140 0.000 0.948 169 K CB -0.279 32.155 32.500 -0.110 0.000 0.728 169 K HN 0.274 nan 8.250 nan 0.000 0.448 170 K N -0.074 120.084 120.400 -0.402 0.000 2.103 170 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 170 K C 2.442 178.921 176.600 -0.201 0.000 1.052 170 K CA 1.300 57.352 56.287 -0.391 0.000 0.945 170 K CB -0.659 31.459 32.500 -0.637 0.000 0.722 170 K HN 0.331 nan 8.250 nan 0.000 0.443 171 V N 1.826 121.647 119.914 -0.155 0.000 2.490 171 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 171 V C 1.810 177.888 176.094 -0.027 0.000 1.061 171 V CA 2.148 64.412 62.300 -0.060 0.000 1.064 171 V CB -0.501 31.317 31.823 -0.009 0.000 0.670 171 V HN 0.191 nan 8.190 nan 0.000 0.461 172 N N -0.152 118.526 118.700 -0.036 0.000 2.216 172 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 172 N C 1.960 177.458 175.510 -0.020 0.000 1.017 172 N CA 1.493 54.535 53.050 -0.014 0.000 0.861 172 N CB -0.262 38.219 38.487 -0.010 0.000 0.986 172 N HN 0.772 nan 8.380 nan 0.000 0.428 173 Q N -0.172 119.600 119.800 -0.046 0.000 2.084 173 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 173 Q C 2.215 178.201 176.000 -0.023 0.000 0.978 173 Q CA 1.979 57.758 55.803 -0.040 0.000 0.844 173 Q CB -0.501 28.195 28.738 -0.069 0.000 0.898 173 Q HN 0.600 nan 8.270 nan 0.000 0.426 174 T N -0.101 114.439 114.554 -0.023 0.000 2.821 174 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 174 T C 1.976 176.692 174.700 0.026 0.000 1.046 174 T CA 1.418 63.518 62.100 0.000 0.000 1.139 174 T CB -0.443 68.423 68.868 -0.003 0.000 0.871 174 T HN 0.022 nan 8.240 nan 0.000 0.454 175 V N 1.489 121.419 119.914 0.026 0.000 2.343 175 V HA -0.065 4.055 4.120 -0.000 0.000 0.247 175 V C 3.292 179.399 176.094 0.022 0.000 1.051 175 V CA 1.643 63.964 62.300 0.034 0.000 1.036 175 V CB -0.953 30.891 31.823 0.034 0.000 0.654 175 V HN 0.696 nan 8.190 nan 0.000 0.451 176 A N -0.310 122.518 122.820 0.013 0.000 2.015 176 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 176 A C 2.314 179.904 177.584 0.011 0.000 1.163 176 A CA 1.764 53.807 52.037 0.010 0.000 0.646 176 A CB -0.485 18.518 19.000 0.005 0.000 0.806 176 A HN 0.556 nan 8.150 nan 0.000 0.448 177 A N -0.775 122.052 122.820 0.013 0.000 2.021 177 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 177 A C 1.838 179.434 177.584 0.020 0.000 1.163 177 A CA 0.826 52.872 52.037 0.015 0.000 0.676 177 A CB -0.318 18.691 19.000 0.014 0.000 0.818 177 A HN 0.417 nan 8.150 nan 0.000 0.453 178 L N -0.999 120.241 121.223 0.027 0.000 2.591 178 L HA 0.054 4.394 4.340 -0.000 0.000 0.228 178 L C 2.763 179.637 176.870 0.005 0.000 1.133 178 L CA 0.802 55.657 54.840 0.024 0.000 0.880 178 L CB -0.060 42.028 42.059 0.048 0.000 1.033 178 L HN 0.449 nan 8.230 nan 0.000 0.450 179 K N -0.094 120.310 120.400 0.007 0.000 2.202 179 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 179 K C 2.037 178.637 176.600 0.001 0.000 1.051 179 K CA 1.289 57.578 56.287 0.002 0.000 0.977 179 K CB -0.951 31.553 32.500 0.006 0.000 0.792 179 K HN 0.425 nan 8.250 nan 0.000 0.469 180 T N -0.570 113.987 114.554 0.004 0.000 2.818 180 T HA -0.088 4.262 4.350 -0.000 0.000 0.246 180 T C 1.801 176.503 174.700 0.002 0.000 1.036 180 T CA 1.028 63.130 62.100 0.004 0.000 1.160 180 T CB -0.324 68.549 68.868 0.008 0.000 0.869 180 T HN 0.356 nan 8.240 nan 0.000 0.419 181 N N 2.659 121.361 118.700 0.004 0.000 2.135 181 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 181 N C 1.140 176.647 175.510 -0.005 0.000 1.027 181 N CA 1.269 54.320 53.050 0.002 0.000 0.849 181 N CB -1.274 37.217 38.487 0.006 0.000 1.002 181 N HN 0.920 nan 8.380 nan 0.000 0.425 182 N N -1.259 117.435 118.700 -0.009 0.000 4.161 182 N HA 0.054 4.794 4.740 -0.000 0.000 0.323 182 N C 0.298 175.787 175.510 -0.035 0.000 2.153 182 N CA 0.816 53.851 53.050 -0.025 0.000 3.017 182 N CB -1.349 37.121 38.487 -0.028 0.000 0.293 182 N HN 0.409 nan 8.380 nan 0.000 0.790 183 V N 0.554 120.427 119.914 -0.069 0.000 4.454 183 V HA 0.660 4.780 4.120 -0.000 0.000 0.159 183 V C 0.736 176.724 176.094 -0.177 0.000 1.262 183 V CA 1.500 63.747 62.300 -0.089 0.000 1.223 183 V CB 0.109 31.909 31.823 -0.038 0.000 1.452 183 V HN 1.350 nan 8.190 nan 0.000 0.595 208 Y N 0.522 120.849 120.300 0.045 0.000 2.395 208 Y HA 0.418 4.968 4.550 -0.000 0.000 0.293 208 Y C 3.248 179.212 175.900 0.108 0.000 1.123 208 Y CA 2.692 60.833 58.100 0.068 0.000 1.227 208 Y CB -1.000 37.484 38.460 0.040 0.000 1.012 208 Y HN 1.036 nan 8.280 nan 0.000 0.552 209 I N 0.747 121.368 120.570 0.085 0.000 2.493 209 I HA 0.026 4.196 4.170 -0.000 0.000 0.254 209 I C 2.430 178.617 176.117 0.117 0.000 1.160 209 I CA 2.401 63.757 61.300 0.093 0.000 1.445 209 I CB -1.944 36.099 38.000 0.071 0.000 1.086 209 I HN 0.638 nan 8.210 nan 0.000 0.433 210 R N -0.832 119.730 120.500 0.103 0.000 2.073 210 R HA -0.151 4.189 4.340 -0.000 0.000 0.229 210 R C 2.265 178.661 176.300 0.159 0.000 1.120 210 R CA 1.582 57.738 56.100 0.093 0.000 0.967 210 R CB -1.779 28.560 30.300 0.065 0.000 0.862 210 R HN 0.871 nan 8.270 nan 0.000 0.436 211 Y N 0.535 120.866 120.300 0.051 0.000 2.220 211 Y HA 0.111 4.661 4.550 -0.000 0.000 0.291 211 Y C 2.841 178.776 175.900 0.058 0.000 1.129 211 Y CA 1.118 59.247 58.100 0.048 0.000 1.161 211 Y CB -0.137 38.339 38.460 0.027 0.000 0.997 211 Y HN 0.367 nan 8.280 nan 0.000 0.522 212 A N -0.759 122.160 122.820 0.165 0.000 1.972 212 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 212 A C 2.141 179.747 177.584 0.037 0.000 1.169 212 A CA 1.740 53.825 52.037 0.080 0.000 0.635 212 A CB -1.160 17.894 19.000 0.090 0.000 0.810 212 A HN 0.701 nan 8.150 nan 0.000 0.446 213 H N -0.132 118.931 119.070 -0.013 0.000 2.421 213 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 213 H C 2.220 177.520 175.328 -0.048 0.000 1.087 213 H CA 1.620 57.658 56.048 -0.016 0.000 1.330 213 H CB -0.264 29.503 29.762 0.007 0.000 1.388 213 H HN 0.437 nan 8.280 nan 0.000 0.526 214 G N 0.630 109.426 108.800 -0.007 0.000 2.408 214 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 214 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 214 G C 1.966 176.777 174.900 -0.149 0.000 1.150 214 G CA 0.556 45.593 45.100 -0.104 0.000 0.776 214 G HN 0.306 nan 8.290 nan 0.000 0.542 215 L N -0.143 120.990 121.223 -0.149 0.000 1.988 215 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 215 L C 2.704 179.576 176.870 0.004 0.000 1.071 215 L CA 0.791 55.587 54.840 -0.074 0.000 0.744 215 L CB -0.362 41.662 42.059 -0.059 0.000 0.893 215 L HN 0.094 nan 8.230 nan 0.000 0.433 216 I N -0.752 119.780 120.570 -0.062 0.000 2.335 216 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 216 I C 2.488 178.565 176.117 -0.067 0.000 1.129 216 I CA 1.152 62.408 61.300 -0.072 0.000 1.402 216 I CB -0.321 37.616 38.000 -0.106 0.000 1.069 216 I HN 0.129 nan 8.210 nan 0.000 0.424 217 S N 0.001 115.610 115.700 -0.152 0.000 2.442 217 S HA -0.200 4.269 4.470 -0.000 0.000 0.236 217 S C 1.841 176.374 174.600 -0.111 0.000 1.007 217 S CA 1.359 59.474 58.200 -0.142 0.000 0.965 217 S CB -0.936 62.173 63.200 -0.152 0.000 0.773 217 S HN 0.735 nan 8.310 nan 0.000 0.504 218 D N -0.891 119.422 120.400 -0.144 0.000 2.349 218 D HA 0.117 4.757 4.640 -0.000 0.000 0.224 218 D C 0.919 176.900 176.300 -0.532 0.000 1.029 218 D CA 0.237 54.056 54.000 -0.302 0.000 0.879 218 D CB -0.482 40.106 40.800 -0.353 0.000 0.906 218 D HN 0.633 nan 8.370 nan 0.000 0.528 219 Y N -1.560 118.577 120.300 -0.272 0.000 2.499 219 Y HA 0.441 4.991 4.550 -0.000 0.000 0.253 219 Y C 0.935 176.754 175.900 -0.136 0.000 1.105 219 Y CA -0.203 57.669 58.100 -0.381 0.000 1.240 219 Y CB 0.986 38.811 38.460 -1.059 0.000 1.289 219 Y HN 0.345 nan 8.280 nan 0.000 0.534 220 I N -0.155 120.454 120.570 0.065 0.000 2.689 220 I HA 0.742 4.912 4.170 -0.000 0.000 0.299 220 I C -2.818 173.331 176.117 0.052 0.000 1.059 220 I CA -3.050 58.329 61.300 0.131 0.000 1.055 220 I CB 1.484 39.586 38.000 0.170 0.000 1.243 220 I HN -0.278 nan 8.210 nan 0.000 0.425 221 P HA 0.393 nan 4.420 nan 0.000 0.271 221 P C 1.229 178.544 177.300 0.025 0.000 1.233 221 P CA 0.721 63.838 63.100 0.028 0.000 0.789 221 P CB 0.523 32.237 31.700 0.024 0.000 0.951 222 K N 1.023 121.433 120.400 0.017 0.000 2.152 222 K HA -0.226 4.093 4.320 -0.000 0.000 0.206 222 K C 1.747 178.370 176.600 0.039 0.000 1.048 222 K CA 2.122 58.423 56.287 0.024 0.000 0.933 222 K CB -1.547 30.964 32.500 0.017 0.000 0.721 222 K HN 0.572 nan 8.250 nan 0.000 0.447 223 E N 0.350 120.570 120.200 0.035 0.000 2.051 223 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 223 E C 2.055 178.695 176.600 0.067 0.000 0.991 223 E CA 1.197 57.623 56.400 0.043 0.000 0.799 223 E CB -0.193 29.523 29.700 0.027 0.000 0.748 223 E HN 0.495 nan 8.360 nan 0.000 0.449 224 L N 0.770 122.036 121.223 0.072 0.000 2.056 224 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 224 L C 2.454 179.383 176.870 0.097 0.000 1.078 224 L CA 1.442 56.340 54.840 0.096 0.000 0.749 224 L CB -0.506 41.619 42.059 0.111 0.000 0.901 224 L HN 0.248 nan 8.230 nan 0.000 0.433 225 S N -1.142 114.605 115.700 0.079 0.000 2.383 225 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 225 S C 1.560 176.283 174.600 0.205 0.000 1.030 225 S CA 1.383 59.649 58.200 0.109 0.000 1.002 225 S CB -0.442 62.798 63.200 0.068 0.000 0.829 225 S HN 0.397 nan 8.310 nan 0.000 0.467 226 D N 1.881 122.361 120.400 0.133 0.000 2.144 226 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 226 D C 1.280 177.652 176.300 0.120 0.000 0.978 226 D CA 1.363 55.431 54.000 0.112 0.000 0.833 226 D CB -0.480 40.367 40.800 0.078 0.000 0.961 226 D HN 0.497 nan 8.370 nan 0.000 0.470 227 D N -0.125 120.352 120.400 0.128 0.000 2.194 227 D HA -0.020 4.620 4.640 -0.000 0.000 0.204 227 D C 2.333 178.739 176.300 0.176 0.000 0.964 227 D CA 0.587 54.670 54.000 0.138 0.000 0.846 227 D CB -0.189 40.687 40.800 0.127 0.000 0.962 227 D HN 0.139 nan 8.370 nan 0.000 0.490 228 L N 0.694 122.034 121.223 0.195 0.000 2.093 228 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 228 L C 2.566 179.610 176.870 0.290 0.000 1.085 228 L CA 2.147 57.131 54.840 0.240 0.000 0.755 228 L CB -1.845 40.356 42.059 0.236 0.000 0.904 228 L HN 0.281 nan 8.230 nan 0.000 0.435 229 S N -1.342 114.493 115.700 0.225 0.000 2.383 229 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 229 S C 2.220 176.853 174.600 0.054 0.000 1.026 229 S CA 1.419 59.618 58.200 -0.001 0.000 0.981 229 S CB -0.545 62.609 63.200 -0.077 0.000 0.818 229 S HN 0.767 nan 8.310 nan 0.000 0.472 230 K N -0.162 120.301 120.400 0.105 0.000 2.097 230 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 230 K C 1.976 178.649 176.600 0.122 0.000 1.050 230 K CA 1.337 57.681 56.287 0.095 0.000 0.938 230 K CB -0.348 32.213 32.500 0.102 0.000 0.718 230 K HN 0.455 nan 8.250 nan 0.000 0.442 231 Y N 1.812 122.140 120.300 0.047 0.000 2.163 231 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 231 Y C 0.724 176.645 175.900 0.034 0.000 1.136 231 Y CA 1.099 59.227 58.100 0.047 0.000 1.147 231 Y CB -0.198 38.302 38.460 0.067 0.000 0.987 231 Y HN 0.073 nan 8.280 nan 0.000 0.509 232 L N 0.000 121.341 121.223 0.197 0.000 2.949 232 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 232 L CA 0.000 54.901 54.840 0.102 0.000 0.813 232 L CB 0.000 42.076 42.059 0.028 0.000 0.961 232 L HN 0.000 nan 8.230 nan 0.000 0.502