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 2dxb_1_A DATA FIRST_RESID 9 DATA SEQUENCE VWDRTHHAKM ATGIGDPQCF KGMAGKSKFN VGDRVRIKDL PDLFYTRTMT DATA SEQUENCE YTRGATGTIV RLVYESPAAE DEAFGNEENV EWFYSIVFAQ KDLWPEYSDT DATA SEQUENCE FANDTLETEI PERYLEKA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.859 176.094 -0.391 0.000 1.182 9 V CA 0.000 62.147 62.300 -0.255 0.000 1.235 9 V CB 0.000 31.603 31.823 -0.367 0.000 1.184 10 W N 2.325 123.629 121.300 0.008 0.000 2.391 10 W HA 0.712 5.372 4.660 0.001 0.000 0.311 10 W C -0.273 176.258 176.519 0.020 0.000 1.087 10 W CA -0.214 57.137 57.345 0.011 0.000 1.209 10 W CB 0.825 30.291 29.460 0.009 0.000 1.273 10 W HN -0.005 nan 8.180 nan 0.000 0.482 11 D N 3.164 123.701 120.400 0.229 0.000 2.374 11 D HA 0.110 4.751 4.640 0.001 0.000 0.240 11 D C 0.871 177.290 176.300 0.198 0.000 1.229 11 D CA 0.013 54.113 54.000 0.168 0.000 0.895 11 D CB 0.667 41.541 40.800 0.123 0.000 1.046 11 D HN 0.390 nan 8.370 nan 0.000 0.498 12 R N 1.850 122.447 120.500 0.161 0.000 2.310 12 R HA 0.040 4.380 4.340 0.001 0.000 0.202 12 R C 1.288 177.656 176.300 0.113 0.000 0.933 12 R CA 0.465 56.643 56.100 0.130 0.000 1.054 12 R CB 0.102 30.459 30.300 0.095 0.000 0.985 12 R HN 0.408 nan 8.270 nan 0.000 0.489 13 T N -3.549 111.078 114.554 0.121 0.000 2.990 13 T HA -0.040 4.311 4.350 0.001 0.000 0.250 13 T C 1.629 176.385 174.700 0.093 0.000 1.041 13 T CA 0.111 62.263 62.100 0.087 0.000 1.010 13 T CB -0.104 68.802 68.868 0.062 0.000 1.003 13 T HN 0.236 nan 8.240 nan 0.000 0.499 14 H N 1.561 120.674 119.070 0.072 0.000 2.265 14 H HA -0.230 4.327 4.556 0.001 0.000 0.293 14 H C 2.211 177.582 175.328 0.072 0.000 1.089 14 H CA 2.642 58.733 56.048 0.071 0.000 1.244 14 H CB -0.832 28.988 29.762 0.096 0.000 1.355 14 H HN 0.557 nan 8.280 nan 0.000 0.485 15 H N -0.206 118.752 119.070 -0.186 0.000 2.319 15 H HA -0.086 4.470 4.556 0.001 0.000 0.299 15 H C 2.266 177.468 175.328 -0.210 0.000 1.092 15 H CA 2.233 58.143 56.048 -0.230 0.000 1.302 15 H CB -0.742 29.000 29.762 -0.034 0.000 1.373 15 H HN 0.493 nan 8.280 nan 0.000 0.497 16 A N 0.826 123.566 122.820 -0.134 0.000 1.883 16 A HA -0.199 4.122 4.320 0.001 0.000 0.217 16 A C 2.265 179.726 177.584 -0.206 0.000 1.186 16 A CA 1.948 53.887 52.037 -0.165 0.000 0.624 16 A CB -0.435 18.533 19.000 -0.054 0.000 0.822 16 A HN 0.519 nan 8.150 nan 0.000 0.444 17 K N -1.146 119.150 120.400 -0.173 0.000 2.209 17 K HA -0.103 4.218 4.320 0.001 0.000 0.204 17 K C 2.079 178.547 176.600 -0.220 0.000 1.048 17 K CA 1.599 57.794 56.287 -0.154 0.000 0.940 17 K CB -0.234 32.211 32.500 -0.092 0.000 0.729 17 K HN 0.693 nan 8.250 nan 0.000 0.451 18 M N -0.378 119.010 119.600 -0.354 0.000 2.248 18 M HA 0.003 4.484 4.480 0.001 0.000 0.265 18 M C 1.779 177.840 176.300 -0.398 0.000 1.079 18 M CA 1.414 56.482 55.300 -0.388 0.000 1.150 18 M CB 0.241 32.519 32.600 -0.536 0.000 1.366 18 M HN 0.078 nan 8.290 nan 0.000 0.433 19 A N -0.423 122.110 122.820 -0.478 0.000 2.252 19 A HA 0.219 4.540 4.320 0.001 0.000 0.213 19 A C 0.794 178.210 177.584 -0.281 0.000 1.188 19 A CA 0.044 51.825 52.037 -0.427 0.000 0.863 19 A CB -0.444 18.213 19.000 -0.571 0.000 0.893 19 A HN 0.410 nan 8.150 nan 0.000 0.495 20 T N 0.840 115.253 114.554 -0.236 0.000 2.866 20 T HA 0.370 4.720 4.350 0.001 0.000 0.293 20 T C 1.436 176.059 174.700 -0.128 0.000 1.005 20 T CA 1.330 63.337 62.100 -0.155 0.000 1.162 20 T CB 0.369 69.164 68.868 -0.122 0.000 0.968 20 T HN 1.360 nan 8.240 nan 0.000 0.530 21 G N 2.802 111.540 108.800 -0.103 0.000 2.184 21 G HA2 -0.245 3.715 3.960 0.001 0.000 0.264 21 G HA3 -0.245 3.715 3.960 0.001 0.000 0.264 21 G C 0.719 175.564 174.900 -0.092 0.000 0.975 21 G CA 0.324 45.373 45.100 -0.084 0.000 0.642 21 G HN 0.639 nan 8.290 nan 0.000 0.536 22 I N -0.237 120.260 120.570 -0.122 0.000 3.570 22 I HA 0.451 4.622 4.170 0.001 0.000 0.270 22 I C 1.578 177.616 176.117 -0.132 0.000 1.162 22 I CA 1.666 62.889 61.300 -0.129 0.000 1.413 22 I CB -0.872 37.026 38.000 -0.170 0.000 1.437 22 I HN 1.408 nan 8.210 nan 0.000 0.457 23 G N 1.978 110.681 108.800 -0.162 0.000 2.612 23 G HA2 -0.099 3.861 3.960 0.001 0.000 0.686 23 G HA3 -0.099 3.861 3.960 0.001 0.000 0.686 23 G C -1.346 173.445 174.900 -0.182 0.000 1.274 23 G CA -0.490 44.523 45.100 -0.144 0.000 0.849 23 G HN 0.261 nan 8.290 nan 0.000 0.595 24 D N 0.236 120.557 120.400 -0.132 0.000 2.505 24 D HA 0.640 5.280 4.640 0.001 0.000 0.249 24 D C -0.778 175.445 176.300 -0.129 0.000 1.082 24 D CA -1.724 52.217 54.000 -0.099 0.000 0.839 24 D CB 1.893 42.710 40.800 0.028 0.000 1.317 24 D HN 0.227 nan 8.370 nan 0.000 0.497 25 P HA 0.062 nan 4.420 nan 0.000 0.255 25 P C 0.536 177.803 177.300 -0.056 0.000 1.301 25 P CA 0.159 63.220 63.100 -0.065 0.000 0.817 25 P CB 0.691 32.193 31.700 -0.330 0.000 1.259 26 Q N 0.251 119.979 119.800 -0.120 0.000 2.135 26 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 26 Q C 2.299 178.200 176.000 -0.166 0.000 0.981 26 Q CA 2.110 57.850 55.803 -0.105 0.000 0.856 26 Q CB -1.377 27.302 28.738 -0.098 0.000 0.902 26 Q HN 0.541 nan 8.270 nan 0.000 0.425 27 C N -1.310 117.796 119.300 -0.323 0.000 2.430 27 C HA 0.007 4.468 4.460 0.001 0.000 0.288 27 C C 1.598 176.279 174.990 -0.515 0.000 1.448 27 C CA -0.213 58.523 59.018 -0.470 0.000 1.784 27 C CB -1.406 25.934 27.740 -0.667 0.000 1.776 27 C HN 0.261 nan 8.230 nan 0.000 0.547 28 F N 0.859 120.757 119.950 -0.086 0.000 2.695 28 F HA 0.327 4.855 4.527 0.001 0.000 0.303 28 F C 1.305 177.039 175.800 -0.110 0.000 1.091 28 F CA -0.583 57.368 58.000 -0.081 0.000 1.300 28 F CB -0.378 38.572 39.000 -0.082 0.000 1.071 28 F HN 0.084 nan 8.300 nan 0.000 0.578 29 K N 0.709 121.118 120.400 0.015 0.000 2.530 29 K HA 0.200 4.520 4.320 0.001 0.000 0.280 29 K C 1.403 177.987 176.600 -0.028 0.000 1.004 29 K CA 1.230 57.498 56.287 -0.032 0.000 1.071 29 K CB 0.005 32.494 32.500 -0.018 0.000 0.876 29 K HN 0.454 nan 8.250 nan 0.000 0.487 30 G N 3.862 112.626 108.800 -0.060 0.000 2.267 30 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 30 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 30 G C 0.784 175.678 174.900 -0.010 0.000 0.998 30 G CA 0.560 45.657 45.100 -0.005 0.000 0.620 30 G HN 0.658 nan 8.290 nan 0.000 0.529 31 M N 0.652 120.239 119.600 -0.022 0.000 2.557 31 M HA 0.294 4.774 4.480 0.001 0.000 0.259 31 M C 2.576 178.862 176.300 -0.024 0.000 1.086 31 M CA 1.385 56.689 55.300 0.008 0.000 1.096 31 M CB 0.048 32.689 32.600 0.069 0.000 1.424 31 M HN 0.484 nan 8.290 nan 0.000 0.488 32 A N 0.364 123.110 122.820 -0.122 0.000 2.178 32 A HA 0.464 4.785 4.320 0.001 0.000 0.211 32 A C 1.436 179.057 177.584 0.061 0.000 1.157 32 A CA 0.753 52.719 52.037 -0.118 0.000 0.780 32 A CB -0.510 18.211 19.000 -0.464 0.000 0.828 32 A HN 0.548 nan 8.150 nan 0.000 0.476 33 G N -0.219 108.645 108.800 0.106 0.000 2.525 33 G HA2 -0.210 3.751 3.960 0.001 0.000 0.248 33 G HA3 -0.210 3.751 3.960 0.001 0.000 0.248 33 G C -0.135 174.970 174.900 0.341 0.000 1.238 33 G CA 0.014 45.222 45.100 0.179 0.000 0.926 33 G HN 0.450 nan 8.290 nan 0.000 0.574 34 K N 1.349 121.896 120.400 0.245 0.000 2.270 34 K HA 0.524 4.844 4.320 0.001 0.000 0.276 34 K C 1.037 177.769 176.600 0.219 0.000 1.023 34 K CA 0.465 56.876 56.287 0.206 0.000 0.955 34 K CB 0.801 33.351 32.500 0.084 0.000 0.975 34 K HN 1.120 nan 8.250 nan 0.000 0.471 35 S N 2.117 117.815 115.700 -0.002 0.000 2.565 35 S HA 0.149 4.620 4.470 0.001 0.000 0.276 35 S C 0.974 175.529 174.600 -0.075 0.000 1.326 35 S CA -0.415 57.692 58.200 -0.155 0.000 1.045 35 S CB 1.446 64.210 63.200 -0.727 0.000 0.918 35 S HN 0.651 nan 8.310 nan 0.000 0.505 36 K N 1.117 121.480 120.400 -0.063 0.000 2.366 36 K HA 0.139 4.460 4.320 0.001 0.000 0.198 36 K C -0.811 175.307 176.600 -0.804 0.000 1.044 36 K CA 0.627 56.645 56.287 -0.447 0.000 0.973 36 K CB 0.015 32.160 32.500 -0.592 0.000 0.767 36 K HN 0.673 nan 8.250 nan 0.000 0.475 37 F N -0.828 119.104 119.950 -0.030 0.000 2.640 37 F HA 0.396 4.924 4.527 0.001 0.000 0.324 37 F C -0.533 175.227 175.800 -0.066 0.000 1.077 37 F CA -1.142 56.769 58.000 -0.149 0.000 0.965 37 F CB 1.692 40.422 39.000 -0.451 0.000 1.351 37 F HN -0.203 nan 8.300 nan 0.000 0.487 38 N N -1.282 117.486 118.700 0.114 0.000 2.455 38 N HA 0.574 5.315 4.740 0.001 0.000 0.278 38 N C -1.696 173.828 175.510 0.024 0.000 1.291 38 N CA -0.847 52.229 53.050 0.043 0.000 0.780 38 N CB 1.960 40.440 38.487 -0.012 0.000 1.520 38 N HN 0.229 nan 8.380 nan 0.000 0.486 39 V N 1.099 121.018 119.914 0.008 0.000 2.644 39 V HA 0.222 4.342 4.120 0.001 0.000 0.305 39 V C 1.464 177.544 176.094 -0.023 0.000 1.053 39 V CA 1.935 64.232 62.300 -0.006 0.000 1.186 39 V CB 0.021 31.838 31.823 -0.009 0.000 0.895 39 V HN 1.048 nan 8.190 nan 0.000 0.490 40 G N 3.714 112.489 108.800 -0.041 0.000 2.254 40 G HA2 -0.181 3.779 3.960 0.001 0.000 0.225 40 G HA3 -0.181 3.779 3.960 0.001 0.000 0.225 40 G C -0.033 174.831 174.900 -0.060 0.000 1.003 40 G CA -0.014 45.058 45.100 -0.046 0.000 0.622 40 G HN 0.662 nan 8.290 nan 0.000 0.507 41 D N 1.453 121.815 120.400 -0.063 0.000 2.424 41 D HA 0.393 5.033 4.640 0.001 0.000 0.244 41 D C 0.778 176.993 176.300 -0.142 0.000 1.134 41 D CA 0.156 54.113 54.000 -0.073 0.000 0.881 41 D CB 0.519 41.303 40.800 -0.027 0.000 1.191 41 D HN 0.151 nan 8.370 nan 0.000 0.445 42 R N 1.455 121.881 120.500 -0.124 0.000 2.221 42 R HA 0.344 4.684 4.340 0.001 0.000 0.327 42 R C -0.335 175.846 176.300 -0.199 0.000 1.033 42 R CA -0.588 55.422 56.100 -0.151 0.000 0.887 42 R CB 0.827 31.069 30.300 -0.097 0.000 1.057 42 R HN 0.274 nan 8.270 nan 0.000 0.455 43 V N 0.309 120.058 119.914 -0.274 0.000 2.914 43 V HA 0.667 4.788 4.120 0.001 0.000 0.314 43 V C -0.140 175.830 176.094 -0.206 0.000 1.084 43 V CA -1.293 60.806 62.300 -0.335 0.000 0.963 43 V CB 2.511 33.972 31.823 -0.604 0.000 1.025 43 V HN 0.700 nan 8.190 nan 0.000 0.432 44 R N 2.700 123.105 120.500 -0.158 0.000 2.589 44 R HA 0.659 4.999 4.340 0.001 0.000 0.293 44 R C -1.021 175.246 176.300 -0.055 0.000 0.963 44 R CA -0.894 55.167 56.100 -0.066 0.000 0.905 44 R CB 1.557 31.830 30.300 -0.046 0.000 1.144 44 R HN 0.777 nan 8.270 nan 0.000 0.459 45 I N 4.332 124.902 120.570 -0.000 0.000 2.337 45 I HA 0.163 4.334 4.170 0.001 0.000 0.291 45 I C 0.351 176.482 176.117 0.024 0.000 1.046 45 I CA -0.201 61.108 61.300 0.014 0.000 1.324 45 I CB 0.813 38.814 38.000 0.002 0.000 1.409 45 I HN 0.564 nan 8.210 nan 0.000 0.494 46 K N 3.939 124.379 120.400 0.067 0.000 2.382 46 K HA 0.001 4.321 4.320 0.001 0.000 0.275 46 K C 0.124 176.780 176.600 0.094 0.000 1.009 46 K CA -0.176 56.145 56.287 0.058 0.000 0.970 46 K CB 0.657 33.177 32.500 0.033 0.000 0.934 46 K HN 0.376 nan 8.250 nan 0.000 0.479 47 D N 4.152 124.576 120.400 0.040 0.000 2.896 47 D HA 0.090 4.731 4.640 0.001 0.000 0.240 47 D C -0.287 176.036 176.300 0.038 0.000 1.193 47 D CA -0.188 53.834 54.000 0.037 0.000 0.983 47 D CB -0.330 40.471 40.800 0.001 0.000 1.074 47 D HN 0.304 nan 8.370 nan 0.000 0.496 48 L N 1.432 122.700 121.223 0.074 0.000 2.483 48 L HA 0.226 4.567 4.340 0.001 0.000 0.275 48 L C -1.521 175.363 176.870 0.024 0.000 1.220 48 L CA -1.621 53.219 54.840 0.001 0.000 0.833 48 L CB -0.109 41.868 42.059 -0.136 0.000 1.102 48 L HN 0.128 nan 8.230 nan 0.000 0.490 49 P HA -0.042 nan 4.420 nan 0.000 0.262 49 P C -0.506 176.790 177.300 -0.006 0.000 1.182 49 P CA 0.102 63.182 63.100 -0.032 0.000 0.761 49 P CB 0.344 32.004 31.700 -0.068 0.000 0.795 50 D N 2.485 122.882 120.400 -0.005 0.000 2.424 50 D HA 0.047 4.687 4.640 0.001 0.000 0.220 50 D C 0.271 176.577 176.300 0.009 0.000 1.150 50 D CA -0.369 53.646 54.000 0.025 0.000 0.831 50 D CB -0.419 40.395 40.800 0.024 0.000 0.981 50 D HN 0.105 nan 8.370 nan 0.000 0.500 51 L N 0.865 122.030 121.223 -0.096 0.000 2.601 51 L HA 0.041 4.382 4.340 0.001 0.000 0.277 51 L C 0.688 177.471 176.870 -0.145 0.000 1.219 51 L CA 0.976 55.652 54.840 -0.272 0.000 0.915 51 L CB -0.859 40.858 42.059 -0.569 0.000 1.160 51 L HN 0.299 nan 8.230 nan 0.000 0.494 52 F N 1.286 121.327 119.950 0.151 0.000 2.547 52 F HA -0.397 4.130 4.527 0.001 0.000 0.660 52 F C 0.051 176.099 175.800 0.413 0.000 0.492 52 F CA 1.345 59.493 58.000 0.246 0.000 0.849 52 F CB -1.198 37.931 39.000 0.216 0.000 1.694 52 F HN 0.540 nan 8.300 nan 0.000 0.262 53 Y N -0.050 120.475 120.300 0.375 0.000 2.573 53 Y HA 0.526 5.077 4.550 0.001 0.000 0.328 53 Y C -0.542 175.494 175.900 0.226 0.000 1.170 53 Y CA -0.293 57.984 58.100 0.295 0.000 1.078 53 Y CB 2.001 40.691 38.460 0.384 0.000 1.341 53 Y HN 0.067 nan 8.280 nan 0.000 0.459 54 T N 4.275 118.534 114.554 -0.490 0.000 2.907 54 T HA 0.451 4.802 4.350 0.001 0.000 0.344 54 T C -1.015 173.370 174.700 -0.524 0.000 1.675 54 T CA -0.647 61.249 62.100 -0.339 0.000 1.076 54 T CB 1.101 69.929 68.868 -0.067 0.000 1.483 54 T HN 0.774 nan 8.240 nan 0.000 0.487 55 R N 1.486 121.777 120.500 -0.347 0.000 2.596 55 R HA 0.236 4.577 4.340 0.001 0.000 0.369 55 R C -0.350 175.793 176.300 -0.262 0.000 1.042 55 R CA -0.246 55.697 56.100 -0.262 0.000 1.120 55 R CB 0.945 31.169 30.300 -0.126 0.000 1.353 55 R HN 0.484 nan 8.270 nan 0.000 0.564 56 T N 2.264 116.577 114.554 -0.401 0.000 2.929 56 T HA 0.277 4.628 4.350 0.001 0.000 0.331 56 T C 0.025 174.465 174.700 -0.434 0.000 1.120 56 T CA -0.599 61.166 62.100 -0.559 0.000 0.973 56 T CB 0.539 68.691 68.868 -1.194 0.000 1.036 56 T HN -0.078 nan 8.240 nan 0.000 0.502 57 M N 1.967 121.315 119.600 -0.420 0.000 2.235 57 M HA 0.019 4.500 4.480 0.001 0.000 0.336 57 M C 1.966 178.010 176.300 -0.427 0.000 1.146 57 M CA 0.605 55.644 55.300 -0.434 0.000 1.018 57 M CB -0.298 31.878 32.600 -0.707 0.000 1.694 57 M HN 0.408 nan 8.290 nan 0.000 0.451 58 T N 1.610 116.033 114.554 -0.220 0.000 2.759 58 T HA -0.193 4.157 4.350 0.001 0.000 0.269 58 T C 1.351 175.971 174.700 -0.133 0.000 1.042 58 T CA 2.006 64.029 62.100 -0.129 0.000 1.140 58 T CB -0.573 68.285 68.868 -0.017 0.000 0.864 58 T HN 0.760 nan 8.240 nan 0.000 0.455 59 Y N 2.230 122.478 120.300 -0.087 0.000 2.569 59 Y HA -0.017 4.533 4.550 0.001 0.000 0.293 59 Y C 2.244 177.909 175.900 -0.391 0.000 1.144 59 Y CA 0.978 58.978 58.100 -0.166 0.000 1.321 59 Y CB -1.435 37.033 38.460 0.014 0.000 0.982 59 Y HN 0.249 nan 8.280 nan 0.000 0.558 60 T N -2.803 111.400 114.554 -0.584 0.000 3.037 60 T HA 0.205 4.555 4.350 0.001 0.000 0.251 60 T C 0.756 175.222 174.700 -0.390 0.000 1.079 60 T CA -0.498 61.218 62.100 -0.641 0.000 1.067 60 T CB -0.131 68.311 68.868 -0.710 0.000 0.948 60 T HN 0.010 nan 8.240 nan 0.000 0.496 61 R N 1.786 122.126 120.500 -0.268 0.000 2.537 61 R HA 0.348 4.688 4.340 0.001 0.000 0.281 61 R C 1.714 177.940 176.300 -0.122 0.000 0.988 61 R CA 0.676 56.685 56.100 -0.151 0.000 1.077 61 R CB -1.057 29.183 30.300 -0.100 0.000 0.932 61 R HN 0.604 nan 8.270 nan 0.000 0.409 62 G N 0.523 109.277 108.800 -0.077 0.000 2.184 62 G HA2 -0.331 3.629 3.960 0.001 0.000 0.264 62 G HA3 -0.331 3.629 3.960 0.001 0.000 0.264 62 G C 0.326 175.188 174.900 -0.063 0.000 0.975 62 G CA 0.452 45.517 45.100 -0.058 0.000 0.642 62 G HN 0.922 nan 8.290 nan 0.000 0.536 63 A N -0.387 122.377 122.820 -0.093 0.000 2.286 63 A HA 0.786 5.107 4.320 0.001 0.000 0.286 63 A C 0.459 178.102 177.584 0.099 0.000 1.097 63 A CA 0.793 52.792 52.037 -0.064 0.000 0.821 63 A CB 0.811 19.654 19.000 -0.263 0.000 1.076 63 A HN 0.656 nan 8.150 nan 0.000 0.490 64 T N 0.627 115.252 114.554 0.119 0.000 2.824 64 T HA 0.665 5.016 4.350 0.001 0.000 0.280 64 T C 0.371 175.133 174.700 0.103 0.000 0.995 64 T CA 0.275 62.424 62.100 0.082 0.000 1.009 64 T CB 1.575 70.443 68.868 0.001 0.000 0.955 64 T HN 1.136 nan 8.240 nan 0.000 0.452 65 G N 1.058 109.775 108.800 -0.139 0.000 2.866 65 G HA2 0.658 4.618 3.960 0.001 0.000 0.289 65 G HA3 0.658 4.618 3.960 0.001 0.000 0.289 65 G C -1.211 173.462 174.900 -0.378 0.000 1.396 65 G CA -0.655 44.162 45.100 -0.472 0.000 0.848 65 G HN 0.601 nan 8.290 nan 0.000 0.515 66 T N 0.909 115.235 114.554 -0.381 0.000 2.807 66 T HA 0.456 4.807 4.350 0.001 0.000 0.279 66 T C 0.146 174.691 174.700 -0.259 0.000 0.993 66 T CA -0.138 61.807 62.100 -0.258 0.000 0.970 66 T CB 1.286 70.052 68.868 -0.169 0.000 0.950 66 T HN 0.346 nan 8.240 nan 0.000 0.441 67 I N 3.644 124.082 120.570 -0.220 0.000 2.452 67 I HA 0.088 4.258 4.170 0.001 0.000 0.287 67 I C 1.354 177.421 176.117 -0.083 0.000 1.079 67 I CA -0.048 61.159 61.300 -0.155 0.000 1.387 67 I CB 1.035 38.943 38.000 -0.153 0.000 1.404 67 I HN 0.540 nan 8.210 nan 0.000 0.522 68 V N 3.051 122.934 119.914 -0.052 0.000 3.528 68 V HA 0.419 4.540 4.120 0.001 0.000 0.294 68 V C 0.451 176.547 176.094 0.003 0.000 1.404 68 V CA -0.112 62.171 62.300 -0.028 0.000 1.065 68 V CB -0.138 31.665 31.823 -0.033 0.000 0.904 68 V HN 0.877 nan 8.190 nan 0.000 0.435 69 R N 0.023 120.541 120.500 0.029 0.000 2.736 69 R HA 0.449 4.789 4.340 0.001 0.000 0.250 69 R C -2.405 173.928 176.300 0.054 0.000 1.098 69 R CA -0.741 55.381 56.100 0.037 0.000 0.978 69 R CB 1.583 31.902 30.300 0.032 0.000 1.263 69 R HN 0.210 nan 8.270 nan 0.000 0.460 70 L N 5.406 126.634 121.223 0.008 0.000 2.270 70 L HA 0.200 4.541 4.340 0.001 0.000 0.286 70 L C 1.448 178.342 176.870 0.040 0.000 1.059 70 L CA 0.044 54.842 54.840 -0.071 0.000 0.839 70 L CB 1.464 43.337 42.059 -0.310 0.000 1.221 70 L HN 0.656 nan 8.230 nan 0.000 0.431 71 V N 2.344 122.236 119.914 -0.036 0.000 2.453 71 V HA 0.044 4.164 4.120 0.001 0.000 0.247 71 V C 0.266 176.398 176.094 0.063 0.000 1.048 71 V CA 1.103 63.371 62.300 -0.054 0.000 1.049 71 V CB -1.108 30.576 31.823 -0.232 0.000 0.672 71 V HN 0.717 nan 8.190 nan 0.000 0.457 72 Y N -2.253 118.178 120.300 0.219 0.000 3.035 72 Y HA 0.702 5.252 4.550 0.001 0.000 0.388 72 Y C -1.096 174.730 175.900 -0.124 0.000 1.268 72 Y CA -2.149 55.986 58.100 0.058 0.000 1.128 72 Y CB 0.226 38.660 38.460 -0.044 0.000 1.820 72 Y HN 0.087 nan 8.280 nan 0.000 0.432 73 E N 0.825 121.011 120.200 -0.023 0.000 2.212 73 E HA 0.702 5.052 4.350 0.001 0.000 0.268 73 E C -1.260 175.333 176.600 -0.013 0.000 0.902 73 E CA -1.014 55.237 56.400 -0.249 0.000 0.779 73 E CB 2.176 31.520 29.700 -0.592 0.000 1.172 73 E HN 0.715 nan 8.360 nan 0.000 0.409 74 S N 2.228 117.895 115.700 -0.054 0.000 2.597 74 S HA 0.380 4.851 4.470 0.001 0.000 0.274 74 S C -2.920 171.586 174.600 -0.156 0.000 1.132 74 S CA -1.263 56.749 58.200 -0.312 0.000 0.835 74 S CB 1.407 64.341 63.200 -0.444 0.000 1.092 74 S HN 0.240 nan 8.310 nan 0.000 0.457 75 P HA 0.380 nan 4.420 nan 0.000 0.274 75 P C -0.535 176.856 177.300 0.151 0.000 1.231 75 P CA -0.212 62.815 63.100 -0.122 0.000 0.790 75 P CB 0.380 31.940 31.700 -0.233 0.000 0.951 76 A N 2.111 125.066 122.820 0.226 0.000 2.466 76 A HA 0.328 4.648 4.320 0.001 0.000 0.238 76 A C 1.746 179.511 177.584 0.302 0.000 1.074 76 A CA 0.403 52.631 52.037 0.318 0.000 0.774 76 A CB -0.521 18.593 19.000 0.189 0.000 1.015 76 A HN 0.592 nan 8.150 nan 0.000 0.498 77 A N 0.901 123.940 122.820 0.364 0.000 1.972 77 A HA -0.071 4.249 4.320 0.001 0.000 0.219 77 A C 1.661 179.509 177.584 0.440 0.000 1.169 77 A CA 1.982 54.234 52.037 0.358 0.000 0.635 77 A CB -0.539 18.678 19.000 0.361 0.000 0.810 77 A HN 0.864 nan 8.150 nan 0.000 0.446 78 E N 0.517 120.957 120.200 0.400 0.000 2.209 78 E HA -0.144 4.207 4.350 0.001 0.000 0.196 78 E C 1.236 178.106 176.600 0.449 0.000 0.993 78 E CA 1.498 58.180 56.400 0.471 0.000 0.819 78 E CB -0.098 29.786 29.700 0.306 0.000 0.745 78 E HN 0.623 nan 8.360 nan 0.000 0.477 79 D N -0.543 120.041 120.400 0.307 0.000 2.369 79 D HA -0.043 4.597 4.640 0.001 0.000 0.231 79 D C 1.737 178.173 176.300 0.227 0.000 0.967 79 D CA 0.389 54.541 54.000 0.254 0.000 0.905 79 D CB -0.160 40.733 40.800 0.154 0.000 1.044 79 D HN 0.167 nan 8.370 nan 0.000 0.487 80 E N 1.057 121.356 120.200 0.166 0.000 2.085 80 E HA -0.154 4.197 4.350 0.001 0.000 0.194 80 E C 1.819 178.438 176.600 0.032 0.000 0.994 80 E CA 1.021 57.477 56.400 0.094 0.000 0.801 80 E CB 0.037 29.778 29.700 0.068 0.000 0.743 80 E HN 0.116 nan 8.360 nan 0.000 0.453 81 A N -0.491 122.324 122.820 -0.007 0.000 2.225 81 A HA -0.109 4.212 4.320 0.001 0.000 0.215 81 A C 1.012 178.248 177.584 -0.580 0.000 1.164 81 A CA 0.804 52.629 52.037 -0.353 0.000 0.710 81 A CB -0.276 18.315 19.000 -0.681 0.000 0.780 81 A HN 0.308 nan 8.150 nan 0.000 0.473 82 F N -1.415 118.525 119.950 -0.016 0.000 2.735 82 F HA 0.402 4.929 4.527 0.001 0.000 0.308 82 F C 1.515 177.343 175.800 0.047 0.000 1.112 82 F CA 0.159 58.162 58.000 0.004 0.000 1.235 82 F CB 0.440 39.462 39.000 0.036 0.000 1.027 82 F HN 0.257 nan 8.300 nan 0.000 0.528 83 G N 1.054 109.940 108.800 0.143 0.000 2.160 83 G HA2 -0.335 3.625 3.960 0.001 0.000 0.251 83 G HA3 -0.335 3.625 3.960 0.001 0.000 0.251 83 G C -0.238 174.754 174.900 0.154 0.000 1.008 83 G CA -0.099 45.093 45.100 0.152 0.000 0.724 83 G HN 0.487 nan 8.290 nan 0.000 0.514 84 N N 0.268 119.060 118.700 0.154 0.000 2.621 84 N HA 0.492 5.232 4.740 0.001 0.000 0.237 84 N C 0.348 175.918 175.510 0.100 0.000 0.997 84 N CA -0.477 52.646 53.050 0.121 0.000 0.918 84 N CB 1.132 39.694 38.487 0.125 0.000 1.122 84 N HN 0.352 nan 8.380 nan 0.000 0.510 85 E N 0.947 121.205 120.200 0.096 0.000 2.548 85 E HA 0.007 4.357 4.350 0.001 0.000 0.206 85 E C 0.382 177.033 176.600 0.085 0.000 1.005 85 E CA 0.070 56.525 56.400 0.091 0.000 0.951 85 E CB 0.461 30.283 29.700 0.203 0.000 1.035 85 E HN 0.456 nan 8.360 nan 0.000 0.470 86 E N 0.823 121.063 120.200 0.067 0.000 2.110 86 E HA -0.084 4.267 4.350 0.001 0.000 0.193 86 E C 0.276 176.906 176.600 0.051 0.000 0.988 86 E CA 0.892 57.328 56.400 0.060 0.000 0.804 86 E CB 0.059 29.784 29.700 0.041 0.000 0.745 86 E HN 0.106 nan 8.360 nan 0.000 0.458 87 N N 0.245 118.966 118.700 0.035 0.000 2.430 87 N HA 0.283 5.024 4.740 0.001 0.000 0.292 87 N C -1.027 174.481 175.510 -0.004 0.000 1.051 87 N CA -0.315 52.751 53.050 0.025 0.000 0.917 87 N CB 2.277 40.782 38.487 0.031 0.000 1.164 87 N HN -0.179 nan 8.380 nan 0.000 0.484 88 V N 1.424 121.334 119.914 -0.006 0.000 2.604 88 V HA 0.432 4.552 4.120 0.001 0.000 0.305 88 V C -0.033 176.055 176.094 -0.010 0.000 1.043 88 V CA -0.722 61.550 62.300 -0.046 0.000 0.888 88 V CB 2.020 33.807 31.823 -0.060 0.000 0.995 88 V HN 0.758 nan 8.190 nan 0.000 0.429 89 E N 2.177 122.398 120.200 0.035 0.000 2.433 89 E HA 0.484 4.834 4.350 0.001 0.000 0.273 89 E C -1.594 175.059 176.600 0.089 0.000 0.950 89 E CA -1.102 55.340 56.400 0.071 0.000 0.796 89 E CB 1.602 31.375 29.700 0.121 0.000 1.330 89 E HN 0.461 nan 8.360 nan 0.000 0.455 90 W N 0.551 121.912 121.300 0.102 0.000 2.218 90 W HA 0.344 5.004 4.660 0.001 0.000 0.326 90 W C -0.576 175.861 176.519 -0.136 0.000 1.276 90 W CA -0.157 57.159 57.345 -0.049 0.000 1.210 90 W CB 0.596 29.897 29.460 -0.265 0.000 1.143 90 W HN 0.328 nan 8.180 nan 0.000 0.563 91 F N 2.371 122.212 119.950 -0.181 0.000 2.469 91 F HA 0.409 4.936 4.527 0.001 0.000 0.332 91 F C -0.598 174.935 175.800 -0.445 0.000 1.103 91 F CA -1.336 56.501 58.000 -0.271 0.000 0.979 91 F CB 0.855 39.566 39.000 -0.482 0.000 1.137 91 F HN 0.109 nan 8.300 nan 0.000 0.463 92 Y N 0.377 120.716 120.300 0.065 0.000 2.446 92 Y HA 0.433 4.983 4.550 0.001 0.000 0.345 92 Y C 0.052 175.935 175.900 -0.027 0.000 0.984 92 Y CA -1.022 57.081 58.100 0.006 0.000 1.058 92 Y CB 2.138 40.577 38.460 -0.035 0.000 1.220 92 Y HN 0.408 nan 8.280 nan 0.000 0.455 93 S N 3.646 119.414 115.700 0.114 0.000 2.438 93 S HA 0.647 5.117 4.470 0.001 0.000 0.293 93 S C -0.776 173.818 174.600 -0.011 0.000 1.141 93 S CA -0.376 57.855 58.200 0.052 0.000 1.080 93 S CB -0.276 62.949 63.200 0.041 0.000 0.978 93 S HN 0.524 nan 8.310 nan 0.000 0.479 94 I N 4.621 125.144 120.570 -0.079 0.000 2.474 94 I HA 0.447 4.617 4.170 0.001 0.000 0.294 94 I C -0.761 175.145 176.117 -0.353 0.000 1.005 94 I CA -0.991 60.141 61.300 -0.280 0.000 1.113 94 I CB 2.194 39.930 38.000 -0.441 0.000 1.289 94 I HN 0.261 nan 8.210 nan 0.000 0.436 95 V N 6.191 125.862 119.914 -0.405 0.000 2.398 95 V HA 0.439 4.560 4.120 0.001 0.000 0.286 95 V C -0.609 175.228 176.094 -0.428 0.000 1.026 95 V CA -0.437 61.696 62.300 -0.279 0.000 0.868 95 V CB 1.328 33.072 31.823 -0.132 0.000 0.982 95 V HN 0.367 nan 8.190 nan 0.000 0.443 96 F N 2.283 122.202 119.950 -0.052 0.000 2.522 96 F HA 0.764 5.291 4.527 0.001 0.000 0.324 96 F C 0.596 176.340 175.800 -0.093 0.000 1.077 96 F CA -0.765 57.184 58.000 -0.084 0.000 0.944 96 F CB 1.640 40.578 39.000 -0.104 0.000 1.175 96 F HN 0.527 nan 8.300 nan 0.000 0.468 97 A N 2.249 125.122 122.820 0.088 0.000 2.366 97 A HA 0.253 4.574 4.320 0.001 0.000 0.272 97 A C 1.064 178.597 177.584 -0.086 0.000 1.135 97 A CA -0.482 51.554 52.037 -0.002 0.000 0.804 97 A CB 0.599 19.597 19.000 -0.003 0.000 1.064 97 A HN 0.841 nan 8.150 nan 0.000 0.499 98 Q N 1.785 121.463 119.800 -0.204 0.000 2.135 98 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 98 Q C 1.818 177.604 176.000 -0.357 0.000 0.981 98 Q CA 2.257 57.802 55.803 -0.429 0.000 0.856 98 Q CB -0.242 27.878 28.738 -1.030 0.000 0.902 98 Q HN 0.998 nan 8.270 nan 0.000 0.425 99 K N 0.091 120.387 120.400 -0.172 0.000 2.280 99 K HA -0.115 4.206 4.320 0.001 0.000 0.202 99 K C 0.920 177.496 176.600 -0.040 0.000 1.047 99 K CA 1.442 57.741 56.287 0.019 0.000 0.942 99 K CB 0.056 32.614 32.500 0.096 0.000 0.739 99 K HN -0.029 nan 8.250 nan 0.000 0.457 100 D N 0.718 121.054 120.400 -0.106 0.000 2.347 100 D HA 0.043 4.684 4.640 0.001 0.000 0.213 100 D C 1.695 177.842 176.300 -0.256 0.000 0.985 100 D CA 0.618 54.549 54.000 -0.116 0.000 0.879 100 D CB 0.262 41.030 40.800 -0.054 0.000 0.919 100 D HN 0.279 nan 8.370 nan 0.000 0.526 101 L N -1.671 119.270 121.223 -0.470 0.000 2.349 101 L HA 0.161 4.502 4.340 0.001 0.000 0.200 101 L C 0.167 176.534 176.870 -0.837 0.000 1.064 101 L CA 0.204 54.500 54.840 -0.907 0.000 0.821 101 L CB 0.165 41.304 42.059 -1.533 0.000 1.027 101 L HN -0.063 nan 8.230 nan 0.000 0.476 102 W N 0.013 121.297 121.300 -0.028 0.000 2.318 102 W HA 0.373 5.033 4.660 0.001 0.000 0.315 102 W C -1.925 174.642 176.519 0.080 0.000 1.033 102 W CA -1.787 55.579 57.345 0.035 0.000 1.275 102 W CB 0.260 29.775 29.460 0.092 0.000 1.250 102 W HN -0.254 nan 8.180 nan 0.000 0.421 103 P HA -0.296 nan 4.420 nan 0.000 0.216 103 P C 1.561 178.966 177.300 0.176 0.000 1.150 103 P CA 1.847 65.041 63.100 0.157 0.000 0.843 103 P CB 0.303 32.071 31.700 0.113 0.000 0.787 104 E N -1.250 119.074 120.200 0.207 0.000 2.502 104 E HA -0.122 4.229 4.350 0.001 0.000 0.194 104 E C 0.068 176.774 176.600 0.176 0.000 1.062 104 E CA -0.199 56.292 56.400 0.152 0.000 0.867 104 E CB -0.999 28.760 29.700 0.098 0.000 0.888 104 E HN 0.258 nan 8.360 nan 0.000 0.510 105 Y N 2.471 122.869 120.300 0.162 0.000 2.810 105 Y HA -0.059 4.491 4.550 0.001 0.000 0.332 105 Y C 0.772 176.756 175.900 0.140 0.000 1.243 105 Y CA 0.444 58.650 58.100 0.177 0.000 1.537 105 Y CB 0.592 39.190 38.460 0.230 0.000 1.265 105 Y HN -0.072 nan 8.280 nan 0.000 0.572 106 S N 3.492 119.147 115.700 -0.075 0.000 2.549 106 S HA -0.005 4.466 4.470 0.001 0.000 0.279 106 S C 0.903 175.522 174.600 0.032 0.000 1.321 106 S CA -0.716 57.465 58.200 -0.033 0.000 1.054 106 S CB 0.404 63.526 63.200 -0.130 0.000 0.899 106 S HN 0.760 nan 8.310 nan 0.000 0.497 107 D N 3.401 123.796 120.400 -0.008 0.000 2.264 107 D HA -0.057 4.584 4.640 0.001 0.000 0.208 107 D C 1.654 177.909 176.300 -0.076 0.000 0.966 107 D CA 1.093 55.095 54.000 0.004 0.000 0.864 107 D CB -0.247 40.546 40.800 -0.011 0.000 0.933 107 D HN 0.621 nan 8.370 nan 0.000 0.499 108 T N 0.201 114.601 114.554 -0.258 0.000 2.833 108 T HA -0.124 4.227 4.350 0.001 0.000 0.269 108 T C 0.764 175.201 174.700 -0.438 0.000 1.054 108 T CA 0.700 62.523 62.100 -0.463 0.000 1.135 108 T CB -0.113 68.254 68.868 -0.835 0.000 0.869 108 T HN 0.094 nan 8.240 nan 0.000 0.466 109 F N 0.662 120.645 119.950 0.055 0.000 2.975 109 F HA 0.607 5.135 4.527 0.001 0.000 0.311 109 F C 1.334 177.273 175.800 0.231 0.000 1.239 109 F CA -1.541 56.535 58.000 0.127 0.000 1.282 109 F CB -0.600 38.467 39.000 0.113 0.000 1.071 109 F HN 0.026 nan 8.300 nan 0.000 0.516 110 A N -0.140 122.827 122.820 0.245 0.000 2.172 110 A HA -0.144 4.177 4.320 0.001 0.000 0.216 110 A C 1.762 179.441 177.584 0.159 0.000 1.154 110 A CA 1.318 53.473 52.037 0.196 0.000 0.701 110 A CB -0.657 18.407 19.000 0.106 0.000 0.789 110 A HN 0.579 nan 8.150 nan 0.000 0.465 111 N N -0.063 118.738 118.700 0.167 0.000 2.353 111 N HA 0.020 4.761 4.740 0.001 0.000 0.185 111 N C -0.744 174.833 175.510 0.112 0.000 1.098 111 N CA -0.201 52.918 53.050 0.116 0.000 0.872 111 N CB 0.173 38.721 38.487 0.101 0.000 0.970 111 N HN 0.309 nan 8.380 nan 0.000 0.467 112 D N 1.195 121.695 120.400 0.166 0.000 2.443 112 D HA 0.043 4.683 4.640 0.001 0.000 0.239 112 D C 0.667 176.976 176.300 0.015 0.000 1.136 112 D CA 0.710 54.780 54.000 0.117 0.000 0.879 112 D CB 0.911 41.846 40.800 0.225 0.000 1.195 112 D HN 0.172 nan 8.370 nan 0.000 0.443 113 T N -1.253 113.314 114.554 0.021 0.000 2.838 113 T HA 0.717 5.068 4.350 0.001 0.000 0.292 113 T C -0.741 173.991 174.700 0.053 0.000 1.113 113 T CA -1.062 61.050 62.100 0.020 0.000 1.008 113 T CB 1.189 70.076 68.868 0.031 0.000 1.259 113 T HN 0.284 nan 8.240 nan 0.000 0.520 114 L N 0.221 121.507 121.223 0.105 0.000 2.436 114 L HA 0.700 5.041 4.340 0.001 0.000 0.268 114 L C -1.026 175.969 176.870 0.208 0.000 0.974 114 L CA -0.511 54.426 54.840 0.162 0.000 0.826 114 L CB 1.932 44.107 42.059 0.194 0.000 1.291 114 L HN 0.980 nan 8.230 nan 0.000 0.406 115 E N 3.086 123.383 120.200 0.162 0.000 2.187 115 E HA 0.589 4.940 4.350 0.001 0.000 0.268 115 E C -1.463 175.234 176.600 0.162 0.000 0.896 115 E CA -0.315 56.163 56.400 0.129 0.000 0.766 115 E CB 2.075 31.817 29.700 0.070 0.000 1.142 115 E HN 0.626 nan 8.360 nan 0.000 0.408 116 T N 2.388 117.041 114.554 0.164 0.000 2.792 116 T HA 0.300 4.650 4.350 0.001 0.000 0.303 116 T C -1.608 173.164 174.700 0.120 0.000 1.310 116 T CA -0.653 61.543 62.100 0.159 0.000 1.007 116 T CB 1.412 70.396 68.868 0.194 0.000 1.335 116 T HN 0.489 nan 8.240 nan 0.000 0.504 117 E N 1.360 121.633 120.200 0.122 0.000 2.179 117 E HA 0.655 5.006 4.350 0.001 0.000 0.275 117 E C -0.836 175.816 176.600 0.087 0.000 0.945 117 E CA -0.668 55.810 56.400 0.131 0.000 0.792 117 E CB 1.951 31.776 29.700 0.208 0.000 1.125 117 E HN 0.423 nan 8.360 nan 0.000 0.397 118 I N 3.547 124.143 120.570 0.042 0.000 2.569 118 I HA 0.290 4.461 4.170 0.001 0.000 0.290 118 I C -2.419 173.609 176.117 -0.148 0.000 1.088 118 I CA -2.509 58.746 61.300 -0.075 0.000 1.047 118 I CB 2.473 40.434 38.000 -0.066 0.000 1.237 118 I HN 0.276 nan 8.210 nan 0.000 0.421 119 P HA 0.064 nan 4.420 nan 0.000 0.272 119 P C 0.383 177.695 177.300 0.019 0.000 1.223 119 P CA -0.024 62.721 63.100 -0.593 0.000 0.784 119 P CB 1.236 32.492 31.700 -0.741 0.000 0.923 120 E N 2.692 123.007 120.200 0.192 0.000 2.147 120 E HA -0.276 4.074 4.350 0.001 0.000 0.199 120 E C 1.955 178.685 176.600 0.216 0.000 1.005 120 E CA 1.657 58.291 56.400 0.390 0.000 0.810 120 E CB -0.108 29.902 29.700 0.518 0.000 0.736 120 E HN 0.421 nan 8.360 nan 0.000 0.460 121 R N -0.774 119.779 120.500 0.089 0.000 2.170 121 R HA -0.194 4.147 4.340 0.001 0.000 0.242 121 R C 1.329 177.553 176.300 -0.125 0.000 1.145 121 R CA 1.805 57.877 56.100 -0.047 0.000 0.984 121 R CB -0.666 29.527 30.300 -0.178 0.000 0.869 121 R HN 0.293 nan 8.270 nan 0.000 0.455 122 Y N 1.081 121.369 120.300 -0.020 0.000 2.490 122 Y HA 0.308 4.858 4.550 0.001 0.000 0.281 122 Y C 0.528 176.384 175.900 -0.073 0.000 1.174 122 Y CA -0.206 57.864 58.100 -0.048 0.000 1.295 122 Y CB 0.443 38.859 38.460 -0.073 0.000 1.062 122 Y HN -0.066 nan 8.280 nan 0.000 0.522 123 L N 1.475 122.726 121.223 0.046 0.000 2.322 123 L HA 0.456 4.796 4.340 0.001 0.000 0.279 123 L C -0.413 176.420 176.870 -0.062 0.000 1.036 123 L CA -0.769 53.977 54.840 -0.157 0.000 0.807 123 L CB 1.701 43.436 42.059 -0.540 0.000 1.226 123 L HN 0.126 nan 8.230 nan 0.000 0.433 124 E N 1.012 121.119 120.200 -0.154 0.000 2.343 124 E HA 0.376 4.726 4.350 0.001 0.000 0.278 124 E C -1.310 175.252 176.600 -0.064 0.000 0.910 124 E CA -1.297 55.122 56.400 0.032 0.000 0.757 124 E CB 1.974 31.693 29.700 0.031 0.000 1.218 124 E HN 0.381 nan 8.360 nan 0.000 0.435 125 K N 1.826 122.295 120.400 0.114 0.000 2.484 125 K HA 0.294 4.615 4.320 0.001 0.000 0.280 125 K C -0.523 176.070 176.600 -0.012 0.000 1.013 125 K CA 0.323 56.649 56.287 0.065 0.000 1.029 125 K CB 0.746 33.332 32.500 0.144 0.000 0.902 125 K HN 0.633 nan 8.250 nan 0.000 0.481 126 A N 0.000 122.788 122.820 -0.053 0.000 2.254 126 A HA 0.000 4.321 4.320 0.001 0.000 0.244 126 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 126 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486