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 2qxi_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIDGAPcARG SHPWQVALLS GXNQLHcGGV LVNERWVLTA AHcKMNEYTV DATA SEQUENCE HLXGSDTLGD RRAQRIKASX XKSFRHPGYS TQTHVNDLML VKLNSQARLS DATA SEQUENCE SMVKKVRLPS XRcEPXPGTT cTVSGWGTTT SPDVTFPSDL McVDVKLISP DATA SEQUENCE QDcTKVYKDL LENSMLcAGI SKKNACNGDS GGPLVcRGXX XXTLQGLVSW DATA SEQUENCE GTFPGQPNDP GVYTQVcKFT KWINDTMKKH R 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.101 176.117 -0.027 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.012 0.000 1.566 16 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 17 I N 4.740 125.297 120.570 -0.022 0.000 2.365 17 I HA 0.241 5.217 4.170 1.344 0.000 0.291 17 I C 0.917 177.021 176.117 -0.021 0.000 1.004 17 I CA 0.218 61.500 61.300 -0.029 0.000 1.311 17 I CB 0.580 38.562 38.000 -0.029 0.000 1.401 17 I HN 0.710 nan 8.210 nan 0.000 0.491 18 D N 3.913 124.298 120.400 -0.026 0.000 2.800 18 D HA -0.138 5.309 4.640 1.344 0.000 0.232 18 D C 0.701 176.991 176.300 -0.018 0.000 1.137 18 D CA 1.258 55.245 54.000 -0.021 0.000 0.718 18 D CB -0.648 40.141 40.800 -0.017 0.000 1.084 18 D HN 0.909 nan 8.370 nan 0.000 0.432 19 G N -0.890 107.896 108.800 -0.022 0.000 3.434 19 G HA2 0.873 5.639 3.960 1.344 0.000 0.197 19 G HA3 0.873 5.639 3.960 1.344 0.000 0.197 19 G C -0.104 174.780 174.900 -0.027 0.000 1.559 19 G CA 0.505 45.590 45.100 -0.024 0.000 0.852 19 G HN 1.133 nan 8.290 nan 0.000 0.682 20 A N -1.572 121.225 122.820 -0.038 0.000 2.549 20 A HA 0.662 5.788 4.320 1.344 0.000 0.291 20 A C -3.219 174.330 177.584 -0.059 0.000 1.034 20 A CA -0.776 51.239 52.037 -0.037 0.000 0.655 20 A CB 0.492 19.476 19.000 -0.027 0.000 1.299 20 A HN 0.308 nan 8.150 nan 0.000 0.427 21 P HA 0.284 nan 4.420 nan 0.000 0.264 21 P C -0.085 177.159 177.300 -0.093 0.000 1.193 21 P CA -0.044 63.013 63.100 -0.072 0.000 0.763 21 P CB 0.070 31.748 31.700 -0.037 0.000 0.810 22 c N 3.073 121.573 118.600 -0.165 0.000 2.703 22 c HA 0.332 5.708 4.570 1.344 0.000 0.411 22 c C 1.334 175.368 174.090 -0.093 0.000 1.290 22 c CA -0.319 55.898 56.329 -0.187 0.000 2.054 22 c CB -0.520 41.727 42.510 -0.438 0.000 2.732 22 c HN 0.620 nan 8.230 nan 0.000 0.650 23 A N 2.678 125.480 122.820 -0.030 0.000 2.546 23 A HA 0.310 5.436 4.320 1.344 0.000 0.243 23 A C 0.459 178.040 177.584 -0.005 0.000 1.063 23 A CA 0.082 52.119 52.037 -0.001 0.000 0.757 23 A CB 0.058 19.074 19.000 0.027 0.000 0.991 23 A HN 0.848 nan 8.150 nan 0.000 0.503 24 R N 1.444 121.940 120.500 -0.006 0.000 2.538 24 R HA 0.362 5.509 4.340 1.344 0.000 0.282 24 R C 1.489 177.786 176.300 -0.005 0.000 1.009 24 R CA 1.544 57.642 56.100 -0.004 0.000 1.063 24 R CB -0.129 30.174 30.300 0.004 0.000 0.945 24 R HN 1.736 nan 8.270 nan 0.000 0.414 25 G N 1.510 110.301 108.800 -0.015 0.000 2.179 25 G HA2 -0.349 4.418 3.960 1.344 0.000 0.260 25 G HA3 -0.349 4.418 3.960 1.344 0.000 0.260 25 G C 0.727 175.588 174.900 -0.065 0.000 0.977 25 G CA 0.834 45.913 45.100 -0.034 0.000 0.641 25 G HN 0.714 nan 8.290 nan 0.000 0.533 26 S N -1.008 114.671 115.700 -0.036 0.000 2.593 26 S HA 0.254 5.530 4.470 1.344 0.000 0.217 26 S C 0.863 175.285 174.600 -0.296 0.000 0.966 26 S CA 0.956 59.126 58.200 -0.049 0.000 0.914 26 S CB -0.021 63.228 63.200 0.081 0.000 0.776 26 S HN 0.525 nan 8.310 nan 0.000 0.523 27 H N 1.558 120.298 119.070 -0.550 0.000 2.551 27 H HA 0.359 5.719 4.556 1.339 0.000 0.238 27 H C -2.092 172.649 175.328 -0.977 0.000 1.345 27 H CA -1.687 53.724 56.048 -1.061 0.000 1.105 27 H CB 0.857 30.220 29.762 -0.664 0.000 1.805 27 H HN 0.306 nan 8.280 nan 0.000 0.553 28 P HA -0.110 nan 4.420 nan 0.000 0.233 28 P C 0.807 177.930 177.300 -0.295 0.000 1.167 28 P CA 0.842 63.689 63.100 -0.421 0.000 0.770 28 P CB 0.095 31.645 31.700 -0.250 0.000 0.837 29 W N -0.497 120.839 121.300 0.061 0.000 3.197 29 W HA 0.329 5.797 4.660 1.346 0.000 0.274 29 W C 0.450 177.033 176.519 0.105 0.000 1.297 29 W CA -0.556 56.828 57.345 0.065 0.000 1.662 29 W CB -1.110 28.369 29.460 0.031 0.000 1.106 29 W HN 0.003 nan 8.180 nan 0.000 0.663 30 Q N 3.146 123.039 119.800 0.156 0.000 2.332 30 Q HA 0.284 5.431 4.340 1.344 0.000 0.263 30 Q C -0.200 175.985 176.000 0.308 0.000 0.979 30 Q CA 0.146 56.102 55.803 0.255 0.000 0.885 30 Q CB 1.416 30.212 28.738 0.096 0.000 1.218 30 Q HN 0.120 nan 8.270 nan 0.000 0.405 31 V N 0.353 120.478 119.914 0.352 0.000 3.126 31 V HA 1.039 5.965 4.120 1.344 0.000 0.314 31 V C -0.952 175.422 176.094 0.467 0.000 1.138 31 V CA -0.677 61.851 62.300 0.380 0.000 1.034 31 V CB 1.651 33.612 31.823 0.230 0.000 1.075 31 V HN 0.898 nan 8.190 nan 0.000 0.442 32 A N 2.085 125.117 122.820 0.354 0.000 2.365 32 A HA 0.877 6.003 4.320 1.344 0.000 0.318 32 A C -0.829 176.833 177.584 0.130 0.000 1.091 32 A CA -0.805 51.352 52.037 0.201 0.000 0.763 32 A CB 1.279 20.199 19.000 -0.134 0.000 1.248 32 A HN 0.992 nan 8.150 nan 0.000 0.442 33 L N 2.820 124.120 121.223 0.129 0.000 2.272 33 L HA 0.499 5.645 4.340 1.344 0.000 0.289 33 L C -0.768 176.197 176.870 0.159 0.000 1.032 33 L CA -0.197 54.734 54.840 0.152 0.000 0.810 33 L CB 0.951 43.117 42.059 0.179 0.000 1.205 33 L HN 0.577 nan 8.230 nan 0.000 0.422 34 L N 2.007 123.301 121.223 0.119 0.000 2.342 34 L HA 0.464 5.610 4.340 1.344 0.000 0.271 34 L C 0.234 177.115 176.870 0.019 0.000 1.008 34 L CA -0.522 54.348 54.840 0.050 0.000 0.818 34 L CB 2.019 44.072 42.059 -0.010 0.000 1.296 34 L HN 0.478 nan 8.230 nan 0.000 0.427 35 S N 1.414 117.090 115.700 -0.039 0.000 2.464 35 S HA 0.624 5.900 4.470 1.344 0.000 0.313 35 S C 0.260 174.811 174.600 -0.081 0.000 1.078 35 S CA 0.287 58.420 58.200 -0.112 0.000 1.096 35 S CB -0.346 62.758 63.200 -0.160 0.000 1.032 35 S HN 1.009 nan 8.310 nan 0.000 0.498 39 Q N 2.006 121.754 119.800 -0.087 0.000 2.286 39 Q HA 0.316 5.462 4.340 1.344 0.000 0.257 39 Q C -0.599 175.341 176.000 -0.099 0.000 0.941 39 Q CA -0.671 55.066 55.803 -0.109 0.000 0.912 39 Q CB 0.861 29.542 28.738 -0.095 0.000 1.192 39 Q HN 0.182 nan 8.270 nan 0.000 0.410 40 L N 3.886 125.017 121.223 -0.154 0.000 2.578 40 L HA -0.060 5.087 4.340 1.344 0.000 0.279 40 L C 0.049 176.913 176.870 -0.010 0.000 1.227 40 L CA 1.241 56.015 54.840 -0.110 0.000 0.900 40 L CB 0.445 42.401 42.059 -0.172 0.000 1.144 40 L HN 0.832 nan 8.230 nan 0.000 0.496 41 H N 3.343 122.391 119.070 -0.036 0.000 2.373 41 H HA 0.430 5.785 4.556 1.332 0.000 0.290 41 H C -0.210 175.149 175.328 0.053 0.000 0.989 41 H CA 0.788 56.841 56.048 0.009 0.000 1.250 41 H CB 0.564 30.347 29.762 0.034 0.000 1.477 41 H HN 0.653 nan 8.280 nan 0.000 0.551 42 c N -0.730 117.910 118.600 0.067 0.000 3.318 42 c HA 0.684 6.061 4.570 1.344 0.000 0.322 42 c C 0.783 174.949 174.090 0.128 0.000 1.398 42 c CA -0.446 55.898 56.329 0.025 0.000 1.339 42 c CB 1.288 43.766 42.510 -0.053 0.000 1.668 42 c HN 0.697 nan 8.230 nan 0.000 0.462 43 G N -0.259 108.625 108.800 0.140 0.000 2.543 43 G HA2 0.729 5.495 3.960 1.344 0.000 0.290 43 G HA3 0.729 5.495 3.960 1.344 0.000 0.290 43 G C -0.126 174.860 174.900 0.143 0.000 1.310 43 G CA 0.333 45.553 45.100 0.200 0.000 1.025 43 G HN 1.503 nan 8.290 nan 0.000 0.502 44 G N -2.688 106.218 108.800 0.178 0.000 2.441 44 G HA2 0.629 5.395 3.960 1.344 0.000 0.294 44 G HA3 0.629 5.395 3.960 1.344 0.000 0.294 44 G C -1.422 173.596 174.900 0.197 0.000 1.393 44 G CA 0.207 45.393 45.100 0.143 0.000 0.796 44 G HN 1.671 nan 8.290 nan 0.000 0.494 45 V N -1.961 118.060 119.914 0.178 0.000 2.709 45 V HA 0.815 5.742 4.120 1.344 0.000 0.308 45 V C -0.523 175.688 176.094 0.194 0.000 1.062 45 V CA -1.191 61.243 62.300 0.223 0.000 0.901 45 V CB 1.563 33.493 31.823 0.179 0.000 1.003 45 V HN 0.969 nan 8.190 nan 0.000 0.425 46 L N 4.259 125.621 121.223 0.232 0.000 2.313 46 L HA 0.449 5.595 4.340 1.344 0.000 0.282 46 L C 0.829 177.802 176.870 0.171 0.000 1.092 46 L CA 0.630 55.585 54.840 0.193 0.000 0.831 46 L CB 1.423 43.597 42.059 0.192 0.000 1.159 46 L HN 0.661 nan 8.230 nan 0.000 0.442 47 V N 3.734 123.742 119.914 0.156 0.000 2.575 47 V HA 0.198 5.125 4.120 1.344 0.000 0.242 47 V C 0.376 176.546 176.094 0.125 0.000 1.045 47 V CA 1.134 63.505 62.300 0.118 0.000 1.065 47 V CB -0.686 31.203 31.823 0.110 0.000 0.717 47 V HN 0.983 nan 8.190 nan 0.000 0.467 48 N N -1.491 117.314 118.700 0.176 0.000 3.364 48 N HA 0.165 5.711 4.740 1.344 0.000 0.294 48 N C 0.032 175.629 175.510 0.144 0.000 1.562 48 N CA -0.584 52.559 53.050 0.155 0.000 0.862 48 N CB 0.668 39.249 38.487 0.157 0.000 1.691 48 N HN -0.172 nan 8.380 nan 0.000 0.572 49 E N -0.941 119.322 120.200 0.106 0.000 2.333 49 E HA 0.018 5.175 4.350 1.344 0.000 0.198 49 E C 0.650 177.259 176.600 0.016 0.000 1.007 49 E CA 1.040 57.475 56.400 0.058 0.000 0.845 49 E CB 0.040 29.766 29.700 0.042 0.000 0.766 49 E HN 0.299 nan 8.360 nan 0.000 0.507 50 R N -1.498 119.012 120.500 0.017 0.000 2.476 50 R HA 0.173 5.319 4.340 1.344 0.000 0.276 50 R C -0.770 175.292 176.300 -0.397 0.000 0.941 50 R CA 0.078 56.048 56.100 -0.217 0.000 1.088 50 R CB 0.392 30.510 30.300 -0.302 0.000 1.216 50 R HN 0.084 nan 8.270 nan 0.000 0.533 51 W N -0.197 121.112 121.300 0.015 0.000 2.957 51 W HA 0.460 5.925 4.660 1.342 0.000 0.336 51 W C -0.636 175.891 176.519 0.013 0.000 1.087 51 W CA -0.673 56.678 57.345 0.010 0.000 1.235 51 W CB 1.652 31.113 29.460 0.001 0.000 1.399 51 W HN -0.420 nan 8.180 nan 0.000 0.480 52 V N 4.340 124.408 119.914 0.256 0.000 2.513 52 V HA 0.471 5.397 4.120 1.344 0.000 0.299 52 V C -0.783 175.410 176.094 0.165 0.000 1.035 52 V CA -1.039 61.357 62.300 0.160 0.000 0.889 52 V CB 1.632 33.491 31.823 0.060 0.000 0.988 52 V HN 0.386 nan 8.190 nan 0.000 0.440 53 L N 4.469 125.772 121.223 0.134 0.000 2.309 53 L HA 0.860 6.006 4.340 1.344 0.000 0.282 53 L C -0.044 176.871 176.870 0.075 0.000 1.036 53 L CA 0.998 55.907 54.840 0.114 0.000 0.806 53 L CB 1.790 43.913 42.059 0.107 0.000 1.220 53 L HN 0.864 nan 8.230 nan 0.000 0.429 54 T N 2.811 117.390 114.554 0.041 0.000 2.645 54 T HA 0.785 5.941 4.350 1.344 0.000 0.300 54 T C -1.375 173.290 174.700 -0.058 0.000 1.210 54 T CA -0.048 62.048 62.100 -0.007 0.000 1.034 54 T CB 0.971 69.817 68.868 -0.037 0.000 1.537 54 T HN 0.869 nan 8.240 nan 0.000 0.492 55 A N 0.589 123.328 122.820 -0.134 0.000 2.331 55 A HA 0.710 5.836 4.320 1.344 0.000 0.283 55 A C 1.501 178.918 177.584 -0.279 0.000 1.142 55 A CA 0.293 52.199 52.037 -0.219 0.000 0.812 55 A CB 0.238 19.029 19.000 -0.348 0.000 1.074 55 A HN 1.226 nan 8.150 nan 0.000 0.497 56 A N 1.307 123.914 122.820 -0.356 0.000 2.019 56 A HA -0.169 4.957 4.320 1.344 0.000 0.219 56 A C 1.754 179.068 177.584 -0.450 0.000 1.164 56 A CA 1.769 53.484 52.037 -0.536 0.000 0.644 56 A CB -1.005 17.311 19.000 -1.139 0.000 0.805 56 A HN 1.093 nan 8.150 nan 0.000 0.449 57 H N -2.041 116.862 119.070 -0.278 0.000 2.545 57 H HA -0.038 5.327 4.556 1.348 0.000 0.282 57 H C 1.223 176.580 175.328 0.049 0.000 1.020 57 H CA 1.247 57.304 56.048 0.015 0.000 1.243 57 H CB -0.583 29.238 29.762 0.098 0.000 1.377 57 H HN 0.419 nan 8.280 nan 0.000 0.581 58 c N 1.465 119.950 118.600 -0.192 0.000 2.626 58 c HA 0.127 5.504 4.570 1.344 0.000 0.266 58 c C 1.143 175.410 174.090 0.296 0.000 1.317 58 c CA -0.612 55.735 56.329 0.031 0.000 1.716 58 c CB -1.438 41.023 42.510 -0.081 0.000 1.819 58 c HN 0.375 nan 8.230 nan 0.000 0.578 59 K N 1.940 122.447 120.400 0.178 0.000 2.511 59 K HA 0.173 5.299 4.320 1.344 0.000 0.280 59 K C -0.138 176.517 176.600 0.091 0.000 1.008 59 K CA 1.324 57.722 56.287 0.186 0.000 1.050 59 K CB 0.125 32.685 32.500 0.099 0.000 0.889 59 K HN 0.351 nan 8.250 nan 0.000 0.484 60 M N 2.929 122.468 119.600 -0.102 0.000 2.664 60 M HA 0.199 5.486 4.480 1.344 0.000 0.279 60 M C 0.528 176.556 176.300 -0.453 0.000 1.275 60 M CA -1.020 54.045 55.300 -0.392 0.000 0.829 60 M CB 1.546 33.723 32.600 -0.704 0.000 1.727 60 M HN 0.618 nan 8.290 nan 0.000 0.459 61 N N 0.623 119.107 118.700 -0.360 0.000 2.188 61 N HA -0.034 5.512 4.740 1.344 0.000 0.184 61 N C -0.535 174.776 175.510 -0.333 0.000 1.018 61 N CA 1.500 54.390 53.050 -0.267 0.000 0.858 61 N CB 0.505 38.885 38.487 -0.179 0.000 0.989 61 N HN 0.605 nan 8.380 nan 0.000 0.426 62 E N -2.156 117.746 120.200 -0.496 0.000 2.433 62 E HA 0.329 5.485 4.350 1.344 0.000 0.278 62 E C -1.454 174.760 176.600 -0.643 0.000 0.976 62 E CA -0.733 55.428 56.400 -0.399 0.000 0.793 62 E CB 1.671 31.263 29.700 -0.181 0.000 1.311 62 E HN 0.025 nan 8.360 nan 0.000 0.460 63 Y N -0.778 119.475 120.300 -0.077 0.000 2.562 63 Y HA 0.404 5.754 4.550 1.332 0.000 0.345 63 Y C -0.276 175.594 175.900 -0.050 0.000 1.045 63 Y CA -0.968 57.093 58.100 -0.064 0.000 1.028 63 Y CB 2.207 40.643 38.460 -0.039 0.000 1.297 63 Y HN 0.254 nan 8.280 nan 0.000 0.463 64 T N 2.292 116.919 114.554 0.121 0.000 2.794 64 T HA 0.567 5.723 4.350 1.344 0.000 0.280 64 T C -0.763 173.989 174.700 0.087 0.000 0.987 64 T CA -0.633 61.510 62.100 0.072 0.000 0.993 64 T CB 0.916 69.799 68.868 0.024 0.000 0.939 64 T HN 0.351 nan 8.240 nan 0.000 0.449 65 V N 3.799 123.752 119.914 0.064 0.000 2.398 65 V HA 0.292 5.219 4.120 1.344 0.000 0.286 65 V C -0.069 176.068 176.094 0.072 0.000 1.026 65 V CA -0.893 61.447 62.300 0.067 0.000 0.868 65 V CB 0.831 32.674 31.823 0.034 0.000 0.982 65 V HN 0.921 nan 8.190 nan 0.000 0.443 66 H N 5.266 124.326 119.070 -0.017 0.000 2.562 66 H HA 0.737 5.167 4.556 -0.209 0.000 0.314 66 H C -0.974 174.362 175.328 0.013 0.000 1.079 66 H CA -0.285 55.737 56.048 -0.043 0.000 1.349 66 H CB 0.957 30.630 29.762 -0.148 0.000 1.432 66 H HN 0.513 nan 8.280 nan 0.000 0.479 70 S N -0.371 115.352 115.700 0.038 0.000 2.535 70 S HA 0.431 5.708 4.470 1.344 0.000 0.272 70 S C -0.307 174.536 174.600 0.404 0.000 1.149 70 S CA -0.401 57.900 58.200 0.169 0.000 0.888 70 S CB 1.397 64.688 63.200 0.150 0.000 1.110 70 S HN -0.018 nan 8.310 nan 0.000 0.463 71 D N 2.065 122.634 120.400 0.283 0.000 2.312 71 D HA 0.030 5.477 4.640 1.344 0.000 0.211 71 D C 0.202 176.788 176.300 0.478 0.000 0.964 71 D CA 0.964 55.162 54.000 0.329 0.000 0.877 71 D CB 0.064 40.932 40.800 0.113 0.000 0.924 71 D HN 0.452 nan 8.370 nan 0.000 0.515 72 T N 2.092 116.843 114.554 0.329 0.000 2.727 72 T HA 0.223 5.380 4.350 1.344 0.000 0.298 72 T C 0.190 174.913 174.700 0.038 0.000 0.942 72 T CA -0.676 61.553 62.100 0.216 0.000 0.997 72 T CB 1.188 70.130 68.868 0.123 0.000 0.917 72 T HN -0.093 nan 8.240 nan 0.000 0.487 73 L N 3.840 124.889 121.223 -0.291 0.000 2.499 73 L HA 0.422 5.569 4.340 1.344 0.000 0.273 73 L C 1.316 177.929 176.870 -0.428 0.000 1.195 73 L CA 1.580 55.873 54.840 -0.912 0.000 0.882 73 L CB -0.240 40.990 42.059 -1.381 0.000 1.133 73 L HN 0.923 nan 8.230 nan 0.000 0.483 74 G N 2.474 111.056 108.800 -0.362 0.000 2.205 74 G HA2 -0.289 4.477 3.960 1.344 0.000 0.261 74 G HA3 -0.289 4.477 3.960 1.344 0.000 0.261 74 G C 0.318 175.205 174.900 -0.023 0.000 0.980 74 G CA 0.210 45.232 45.100 -0.131 0.000 0.632 74 G HN 0.860 nan 8.290 nan 0.000 0.533 75 D N 0.544 120.965 120.400 0.035 0.000 2.586 75 D HA 0.056 5.503 4.640 1.344 0.000 0.234 75 D C 1.838 178.156 176.300 0.031 0.000 1.132 75 D CA 0.121 54.151 54.000 0.050 0.000 0.860 75 D CB 0.299 41.156 40.800 0.094 0.000 1.159 75 D HN 0.516 nan 8.370 nan 0.000 0.490 76 R N 3.029 123.536 120.500 0.012 0.000 2.193 76 R HA -0.090 5.056 4.340 1.344 0.000 0.229 76 R C 1.450 177.749 176.300 -0.002 0.000 1.110 76 R CA 0.926 57.027 56.100 0.002 0.000 0.988 76 R CB 0.133 30.433 30.300 -0.001 0.000 0.871 76 R HN 0.395 nan 8.270 nan 0.000 0.458 77 R N 0.196 120.695 120.500 -0.001 0.000 2.393 77 R HA 0.250 5.396 4.340 1.344 0.000 0.244 77 R C 0.188 176.470 176.300 -0.030 0.000 0.920 77 R CA -0.169 55.924 56.100 -0.011 0.000 1.076 77 R CB 0.789 31.086 30.300 -0.005 0.000 1.119 77 R HN 0.030 nan 8.270 nan 0.000 0.524 78 A N 1.505 124.300 122.820 -0.042 0.000 2.386 78 A HA 0.043 5.170 4.320 1.344 0.000 0.248 78 A C -0.042 177.465 177.584 -0.129 0.000 1.082 78 A CA -0.208 51.750 52.037 -0.131 0.000 0.789 78 A CB 0.358 19.208 19.000 -0.252 0.000 1.025 78 A HN 0.239 nan 8.150 nan 0.000 0.490 79 Q N 0.265 119.966 119.800 -0.165 0.000 2.314 79 Q HA 0.363 5.509 4.340 1.344 0.000 0.258 79 Q C -0.677 175.252 176.000 -0.118 0.000 0.954 79 Q CA 0.224 55.959 55.803 -0.114 0.000 0.890 79 Q CB 0.388 29.070 28.738 -0.095 0.000 1.210 79 Q HN 0.650 nan 8.270 nan 0.000 0.410 80 R N 4.066 124.529 120.500 -0.062 0.000 2.532 80 R HA 0.565 5.711 4.340 1.344 0.000 0.297 80 R C -1.050 175.236 176.300 -0.023 0.000 0.984 80 R CA -0.466 55.614 56.100 -0.034 0.000 0.884 80 R CB 1.470 31.759 30.300 -0.019 0.000 1.182 80 R HN 0.582 nan 8.270 nan 0.000 0.442 81 I N 1.932 122.494 120.570 -0.013 0.000 2.533 81 I HA 0.320 5.296 4.170 1.344 0.000 0.290 81 I C -0.270 175.846 176.117 -0.002 0.000 1.056 81 I CA -0.944 60.347 61.300 -0.015 0.000 1.057 81 I CB 2.295 40.282 38.000 -0.023 0.000 1.240 81 I HN 0.364 nan 8.210 nan 0.000 0.423 82 K N 4.287 124.683 120.400 -0.006 0.000 2.237 82 K HA 0.682 5.809 4.320 1.344 0.000 0.270 82 K C -0.694 175.909 176.600 0.006 0.000 1.015 82 K CA -0.239 56.051 56.287 0.006 0.000 0.949 82 K CB 1.067 33.563 32.500 -0.006 0.000 0.976 82 K HN 0.779 nan 8.250 nan 0.000 0.472 83 A N 2.729 125.579 122.820 0.050 0.000 2.385 83 A HA 0.469 5.595 4.320 1.344 0.000 0.290 83 A C -1.079 176.572 177.584 0.111 0.000 1.094 83 A CA -0.697 51.371 52.037 0.051 0.000 0.729 83 A CB 1.468 20.487 19.000 0.030 0.000 1.194 83 A HN 0.663 nan 8.150 nan 0.000 0.442 88 S N 0.905 116.252 115.700 -0.589 0.000 2.550 88 S HA 0.801 6.078 4.470 1.344 0.000 0.270 88 S C -1.473 172.599 174.600 -0.879 0.000 1.145 88 S CA -0.961 56.964 58.200 -0.459 0.000 0.852 88 S CB 0.967 64.149 63.200 -0.031 0.000 1.119 88 S HN 0.358 nan 8.310 nan 0.000 0.465 89 F N 0.691 120.730 119.950 0.148 0.000 2.659 89 F HA 0.520 5.853 4.527 1.344 0.000 0.342 89 F C 0.515 176.478 175.800 0.272 0.000 1.168 89 F CA -0.761 57.345 58.000 0.177 0.000 1.003 89 F CB 1.731 40.802 39.000 0.118 0.000 1.267 89 F HN 0.451 nan 8.300 nan 0.000 0.463 90 R N 0.940 121.618 120.500 0.297 0.000 2.641 90 R HA 0.129 5.276 4.340 1.344 0.000 0.269 90 R C 0.355 176.780 176.300 0.209 0.000 1.074 90 R CA -0.690 55.522 56.100 0.185 0.000 1.133 90 R CB 0.437 30.783 30.300 0.077 0.000 1.029 90 R HN 0.591 nan 8.270 nan 0.000 0.488 91 H N 4.493 123.423 119.070 -0.233 0.000 3.001 91 H HA -0.014 5.347 4.556 1.342 0.000 0.334 91 H C -1.491 173.753 175.328 -0.139 0.000 1.034 91 H CA -1.065 54.614 56.048 -0.615 0.000 1.420 91 H CB 1.185 30.403 29.762 -0.907 0.000 1.405 91 H HN 0.408 nan 8.280 nan 0.000 0.593 92 P HA -0.043 nan 4.420 nan 0.000 0.230 92 P C 1.048 178.399 177.300 0.084 0.000 1.158 92 P CA 1.151 64.233 63.100 -0.030 0.000 0.769 92 P CB 0.055 31.718 31.700 -0.061 0.000 0.807 93 G N -1.765 107.174 108.800 0.232 0.000 3.042 93 G HA2 -0.079 4.687 3.960 1.344 0.000 0.212 93 G HA3 -0.079 4.687 3.960 1.344 0.000 0.212 93 G C 0.062 175.083 174.900 0.202 0.000 1.166 93 G CA -0.191 45.063 45.100 0.256 0.000 0.767 93 G HN 0.186 nan 8.290 nan 0.000 0.546 94 Y N 1.988 122.346 120.300 0.097 0.000 2.610 94 Y HA 0.405 5.764 4.550 1.349 0.000 0.332 94 Y C 0.278 176.185 175.900 0.012 0.000 1.201 94 Y CA -0.762 57.358 58.100 0.034 0.000 1.465 94 Y CB 0.985 39.469 38.460 0.039 0.000 1.283 94 Y HN -0.022 nan 8.280 nan 0.000 0.563 95 S N 3.542 118.735 115.700 -0.846 0.000 2.478 95 S HA 0.244 5.520 4.470 1.344 0.000 0.312 95 S C 0.700 174.567 174.600 -1.222 0.000 1.094 95 S CA -0.141 57.589 58.200 -0.784 0.000 1.081 95 S CB 0.696 63.624 63.200 -0.453 0.000 1.007 95 S HN 0.873 nan 8.310 nan 0.000 0.475 96 T N 2.089 116.184 114.554 -0.765 0.000 3.113 96 T HA 0.024 5.181 4.350 1.344 0.000 0.263 96 T C 1.306 175.674 174.700 -0.554 0.000 1.143 96 T CA 0.631 62.434 62.100 -0.494 0.000 1.090 96 T CB -0.087 68.704 68.868 -0.129 0.000 0.922 96 T HN 0.648 nan 8.240 nan 0.000 0.521 97 Q N 1.010 120.491 119.800 -0.532 0.000 2.200 97 Q HA -0.018 5.129 4.340 1.344 0.000 0.197 97 Q C 2.406 178.065 176.000 -0.567 0.000 0.953 97 Q CA 1.606 57.141 55.803 -0.446 0.000 0.851 97 Q CB 0.176 28.747 28.738 -0.278 0.000 0.938 97 Q HN 0.756 nan 8.270 nan 0.000 0.488 98 T N -3.654 110.569 114.554 -0.551 0.000 3.014 98 T HA 0.035 5.191 4.350 1.344 0.000 0.250 98 T C 0.204 174.667 174.700 -0.394 0.000 1.060 98 T CA 0.267 62.112 62.100 -0.425 0.000 1.040 98 T CB 0.092 68.810 68.868 -0.249 0.000 0.971 98 T HN 0.361 nan 8.240 nan 0.000 0.497 99 H N -0.739 118.173 119.070 -0.264 0.000 2.958 99 H HA -0.121 5.243 4.556 1.345 0.000 0.274 99 H C 0.522 175.893 175.328 0.070 0.000 1.184 99 H CA 0.605 56.617 56.048 -0.059 0.000 1.143 99 H CB -2.369 27.391 29.762 -0.003 0.000 1.297 99 H HN 0.476 nan 8.280 nan 0.000 0.356 100 V N 2.131 122.060 119.914 0.024 0.000 2.901 100 V HA -0.047 4.879 4.120 1.344 0.000 0.307 100 V C 1.019 177.203 176.094 0.151 0.000 1.084 100 V CA 0.661 63.018 62.300 0.095 0.000 1.184 100 V CB 0.446 32.287 31.823 0.030 0.000 0.941 100 V HN 0.748 nan 8.190 nan 0.000 0.493 101 N N 3.312 122.084 118.700 0.120 0.000 2.738 101 N HA -0.181 5.365 4.740 1.344 0.000 0.249 101 N C -0.183 175.318 175.510 -0.015 0.000 1.047 101 N CA 1.125 54.129 53.050 -0.076 0.000 0.707 101 N CB -1.004 37.385 38.487 -0.163 0.000 0.937 101 N HN 0.855 nan 8.380 nan 0.000 0.545 102 D N 1.278 121.718 120.400 0.066 0.000 2.608 102 D HA 0.316 5.763 4.640 1.344 0.000 0.224 102 D C 0.307 176.500 176.300 -0.178 0.000 1.123 102 D CA -0.083 53.959 54.000 0.069 0.000 1.030 102 D CB -0.278 40.694 40.800 0.287 0.000 1.093 102 D HN 0.543 nan 8.370 nan 0.000 0.497 103 L N -0.614 120.422 121.223 -0.312 0.000 2.465 103 L HA 0.734 5.880 4.340 1.344 0.000 0.257 103 L C -1.347 175.428 176.870 -0.159 0.000 0.988 103 L CA -1.081 53.599 54.840 -0.268 0.000 0.827 103 L CB 2.288 44.126 42.059 -0.370 0.000 1.397 103 L HN 0.058 nan 8.230 nan 0.000 0.410 104 M N 2.772 122.393 119.600 0.034 0.000 2.414 104 M HA 0.535 5.821 4.480 1.344 0.000 0.287 104 M C -2.353 174.104 176.300 0.261 0.000 1.181 104 M CA -0.413 54.996 55.300 0.181 0.000 0.933 104 M CB 2.461 35.077 32.600 0.026 0.000 1.732 104 M HN 0.752 nan 8.290 nan 0.000 0.486 105 L N 4.391 125.837 121.223 0.372 0.000 2.296 105 L HA 0.679 5.825 4.340 1.344 0.000 0.286 105 L C -1.037 176.063 176.870 0.384 0.000 1.023 105 L CA -0.896 54.145 54.840 0.335 0.000 0.812 105 L CB 1.947 44.098 42.059 0.154 0.000 1.223 105 L HN 0.462 nan 8.230 nan 0.000 0.421 106 V N 3.804 123.878 119.914 0.267 0.000 2.384 106 V HA 0.285 5.212 4.120 1.344 0.000 0.287 106 V C 0.031 176.125 176.094 0.000 0.000 1.020 106 V CA -0.782 61.530 62.300 0.020 0.000 0.850 106 V CB 1.626 33.269 31.823 -0.301 0.000 0.987 106 V HN 0.592 nan 8.190 nan 0.000 0.436 107 K N 5.294 125.562 120.400 -0.220 0.000 2.248 107 K HA 0.522 5.648 4.320 1.344 0.000 0.281 107 K C -0.526 175.852 176.600 -0.369 0.000 1.054 107 K CA -0.554 55.329 56.287 -0.673 0.000 0.903 107 K CB 0.693 32.699 32.500 -0.824 0.000 1.077 107 K HN 0.597 nan 8.250 nan 0.000 0.474 108 L N 4.083 125.091 121.223 -0.358 0.000 2.456 108 L HA 0.021 5.168 4.340 1.344 0.000 0.272 108 L C 1.117 177.882 176.870 -0.176 0.000 1.189 108 L CA -0.460 54.261 54.840 -0.198 0.000 0.846 108 L CB 0.366 42.335 42.059 -0.151 0.000 1.111 108 L HN 0.721 nan 8.230 nan 0.000 0.475 109 N N 0.181 118.819 118.700 -0.103 0.000 2.457 109 N HA -0.051 5.495 4.740 1.344 0.000 0.180 109 N C 0.128 175.595 175.510 -0.072 0.000 1.050 109 N CA 0.399 53.400 53.050 -0.081 0.000 0.906 109 N CB 0.167 38.625 38.487 -0.048 0.000 0.968 109 N HN 0.718 nan 8.380 nan 0.000 0.445 110 S N -1.405 114.252 115.700 -0.071 0.000 2.618 110 S HA 0.287 5.563 4.470 1.344 0.000 0.277 110 S C -0.756 173.809 174.600 -0.059 0.000 1.138 110 S CA -1.074 57.093 58.200 -0.055 0.000 0.844 110 S CB 2.245 65.423 63.200 -0.037 0.000 1.127 110 S HN 0.135 nan 8.310 nan 0.000 0.474 111 Q N 1.162 120.936 119.800 -0.044 0.000 2.332 111 Q HA 0.545 5.691 4.340 1.344 0.000 0.263 111 Q C 0.098 176.085 176.000 -0.023 0.000 0.979 111 Q CA -0.571 55.211 55.803 -0.034 0.000 0.885 111 Q CB 0.715 29.443 28.738 -0.018 0.000 1.218 111 Q HN 0.984 nan 8.270 nan 0.000 0.405 112 A N 4.370 127.181 122.820 -0.015 0.000 2.511 112 A HA 0.098 5.225 4.320 1.344 0.000 0.242 112 A C -0.100 177.485 177.584 0.002 0.000 1.069 112 A CA -0.088 51.947 52.037 -0.004 0.000 0.763 112 A CB 0.172 19.179 19.000 0.012 0.000 1.001 112 A HN 0.903 nan 8.150 nan 0.000 0.498 113 R N 2.614 123.112 120.500 -0.002 0.000 2.242 113 R HA 0.394 5.540 4.340 1.344 0.000 0.334 113 R C -0.658 175.646 176.300 0.006 0.000 1.071 113 R CA -0.172 55.928 56.100 0.000 0.000 0.922 113 R CB -0.078 30.218 30.300 -0.007 0.000 1.023 113 R HN 0.729 nan 8.270 nan 0.000 0.458 114 L N 3.318 124.550 121.223 0.015 0.000 2.418 114 L HA 0.417 5.563 4.340 1.344 0.000 0.265 114 L C 0.480 177.360 176.870 0.016 0.000 1.143 114 L CA -0.173 54.681 54.840 0.023 0.000 0.809 114 L CB 1.314 43.394 42.059 0.035 0.000 1.124 114 L HN 0.825 nan 8.230 nan 0.000 0.456 115 S N -1.226 114.484 115.700 0.017 0.000 2.694 115 S HA 0.152 5.428 4.470 1.344 0.000 0.273 115 S C 0.475 175.082 174.600 0.012 0.000 1.180 115 S CA -0.071 58.136 58.200 0.011 0.000 0.864 115 S CB 0.889 64.091 63.200 0.002 0.000 1.198 115 S HN 0.611 nan 8.310 nan 0.000 0.499 116 S N 0.236 115.940 115.700 0.007 0.000 2.469 116 S HA 0.029 5.305 4.470 1.344 0.000 0.238 116 S C 1.311 175.907 174.600 -0.008 0.000 0.998 116 S CA 1.004 59.207 58.200 0.005 0.000 0.957 116 S CB -0.774 62.428 63.200 0.004 0.000 0.764 116 S HN 0.615 nan 8.310 nan 0.000 0.514 117 M N 0.911 120.504 119.600 -0.012 0.000 2.333 117 M HA 0.309 5.595 4.480 1.344 0.000 0.257 117 M C -0.811 175.472 176.300 -0.028 0.000 1.078 117 M CA 0.133 55.418 55.300 -0.026 0.000 1.005 117 M CB 1.269 33.858 32.600 -0.018 0.000 1.444 117 M HN 0.071 nan 8.290 nan 0.000 0.496 118 V N 1.613 121.522 119.914 -0.007 0.000 2.462 118 V HA 0.392 5.319 4.120 1.344 0.000 0.288 118 V C -0.712 175.411 176.094 0.048 0.000 1.020 118 V CA -0.727 61.581 62.300 0.014 0.000 0.857 118 V CB 1.743 33.572 31.823 0.010 0.000 1.013 118 V HN 0.199 nan 8.190 nan 0.000 0.431 119 K N 3.004 123.458 120.400 0.089 0.000 2.477 119 K HA 0.611 5.737 4.320 1.344 0.000 0.255 119 K C -0.959 175.789 176.600 0.245 0.000 0.952 119 K CA -1.106 55.274 56.287 0.154 0.000 0.826 119 K CB 3.176 35.785 32.500 0.182 0.000 1.331 119 K HN 0.454 nan 8.250 nan 0.000 0.437 120 K N 1.144 121.662 120.400 0.196 0.000 2.350 120 K HA 0.149 5.275 4.320 1.344 0.000 0.279 120 K C 0.046 176.743 176.600 0.161 0.000 1.027 120 K CA -0.456 55.933 56.287 0.169 0.000 0.969 120 K CB 1.196 33.757 32.500 0.100 0.000 0.954 120 K HN 0.218 nan 8.250 nan 0.000 0.474 121 V N 2.867 122.818 119.914 0.061 0.000 3.051 121 V HA 0.032 4.958 4.120 1.344 0.000 0.306 121 V C 0.272 176.232 176.094 -0.225 0.000 1.083 121 V CA -0.138 61.992 62.300 -0.283 0.000 1.104 121 V CB 0.947 32.596 31.823 -0.290 0.000 1.027 121 V HN 0.704 nan 8.190 nan 0.000 0.483 122 R N 5.366 125.668 120.500 -0.329 0.000 2.205 122 R HA 0.403 5.549 4.340 1.344 0.000 0.342 122 R C -0.675 175.516 176.300 -0.182 0.000 1.058 122 R CA -0.478 55.506 56.100 -0.194 0.000 0.904 122 R CB 0.205 30.402 30.300 -0.172 0.000 1.089 122 R HN 0.739 nan 8.270 nan 0.000 0.471 123 L N 6.451 127.608 121.223 -0.110 0.000 2.452 123 L HA 0.344 5.490 4.340 1.344 0.000 0.267 123 L C -1.597 175.236 176.870 -0.062 0.000 1.188 123 L CA -1.820 52.974 54.840 -0.076 0.000 0.821 123 L CB 0.673 42.710 42.059 -0.038 0.000 1.102 123 L HN 0.542 nan 8.230 nan 0.000 0.470 124 P HA 0.177 nan 4.420 nan 0.000 0.281 124 P C -0.909 176.378 177.300 -0.022 0.000 1.249 124 P CA -0.520 62.557 63.100 -0.039 0.000 0.810 124 P CB 1.577 33.258 31.700 -0.032 0.000 1.008 128 c N 1.845 120.434 118.600 -0.019 0.000 2.325 128 c HA 0.309 5.685 4.570 1.344 0.000 0.347 128 c C 0.343 174.419 174.090 -0.023 0.000 1.263 128 c CA -0.783 55.534 56.329 -0.019 0.000 1.806 128 c CB 0.145 42.645 42.510 -0.016 0.000 2.405 128 c HN 0.455 nan 8.230 nan 0.000 0.537 129 E N 4.475 124.658 120.200 -0.030 0.000 2.383 129 E HA 0.218 5.374 4.350 1.344 0.000 0.264 129 E C -1.774 174.809 176.600 -0.028 0.000 1.050 129 E CA -0.773 55.607 56.400 -0.032 0.000 0.896 129 E CB 0.456 30.130 29.700 -0.043 0.000 0.982 129 E HN 0.533 nan 8.360 nan 0.000 0.424 133 G N 0.319 109.106 108.800 -0.021 0.000 2.195 133 G HA2 -0.223 4.543 3.960 1.344 0.000 0.246 133 G HA3 -0.223 4.543 3.960 1.344 0.000 0.246 133 G C 0.367 175.252 174.900 -0.024 0.000 0.984 133 G CA 0.332 45.420 45.100 -0.020 0.000 0.633 133 G HN 0.808 nan 8.290 nan 0.000 0.525 134 T N 2.410 116.946 114.554 -0.030 0.000 2.916 134 T HA 0.461 5.617 4.350 1.344 0.000 0.303 134 T C 0.666 175.342 174.700 -0.039 0.000 1.025 134 T CA 0.927 63.007 62.100 -0.034 0.000 1.142 134 T CB 1.142 69.986 68.868 -0.040 0.000 0.947 134 T HN 0.253 nan 8.240 nan 0.000 0.544 135 T N 3.445 117.980 114.554 -0.032 0.000 2.856 135 T HA 0.444 5.600 4.350 1.344 0.000 0.292 135 T C 0.098 174.776 174.700 -0.037 0.000 0.980 135 T CA -0.517 61.565 62.100 -0.030 0.000 1.091 135 T CB 0.079 68.937 68.868 -0.018 0.000 0.936 135 T HN 0.718 nan 8.240 nan 0.000 0.503 136 c N 1.859 120.432 118.600 -0.045 0.000 3.154 136 c HA 0.792 6.168 4.570 1.344 0.000 0.312 136 c C 0.134 174.209 174.090 -0.024 0.000 1.349 136 c CA -0.894 55.403 56.329 -0.054 0.000 1.518 136 c CB 2.141 44.584 42.510 -0.113 0.000 1.934 136 c HN 0.825 nan 8.230 nan 0.000 0.462 137 T N 1.084 115.641 114.554 0.005 0.000 2.824 137 T HA 0.573 5.729 4.350 1.344 0.000 0.282 137 T C -0.866 173.885 174.700 0.085 0.000 0.993 137 T CA -0.293 61.843 62.100 0.060 0.000 0.967 137 T CB 1.570 70.513 68.868 0.127 0.000 0.960 137 T HN 0.634 nan 8.240 nan 0.000 0.441 138 V N 3.640 123.603 119.914 0.082 0.000 2.581 138 V HA 0.884 5.810 4.120 1.344 0.000 0.303 138 V C -0.550 175.596 176.094 0.087 0.000 1.041 138 V CA -0.340 62.034 62.300 0.124 0.000 0.907 138 V CB 1.777 33.708 31.823 0.181 0.000 0.994 138 V HN 1.089 nan 8.190 nan 0.000 0.442 139 S N 4.087 119.835 115.700 0.080 0.000 2.599 139 S HA 1.037 6.313 4.470 1.344 0.000 0.287 139 S C -0.328 174.206 174.600 -0.110 0.000 1.105 139 S CA -0.150 57.996 58.200 -0.091 0.000 0.899 139 S CB 1.874 64.938 63.200 -0.228 0.000 1.100 139 S HN 1.886 nan 8.310 nan 0.000 0.482 140 G N -0.205 108.440 108.800 -0.258 0.000 2.328 140 G HA2 0.403 5.170 3.960 1.344 0.000 0.295 140 G HA3 0.403 5.170 3.960 1.344 0.000 0.295 140 G C -1.233 173.520 174.900 -0.245 0.000 1.413 140 G CA -0.796 44.173 45.100 -0.219 0.000 0.817 140 G HN 0.640 nan 8.290 nan 0.000 0.546 141 W N 1.034 122.362 121.300 0.047 0.000 3.239 141 W HA 0.367 5.970 4.660 1.571 0.000 0.368 141 W C 1.147 177.767 176.519 0.169 0.000 1.154 141 W CA -0.123 57.264 57.345 0.069 0.000 1.860 141 W CB 0.663 30.140 29.460 0.028 0.000 1.094 141 W HN 0.802 nan 8.180 nan 0.000 0.643 142 G N 0.787 109.777 108.800 0.317 0.000 2.683 142 G HA2 0.105 4.871 3.960 1.344 0.000 0.260 142 G HA3 0.105 4.871 3.960 1.344 0.000 0.260 142 G C 0.121 175.081 174.900 0.100 0.000 1.238 142 G CA -0.128 45.168 45.100 0.325 0.000 0.934 142 G HN -0.117 nan 8.290 nan 0.000 0.534 143 T N -1.651 112.774 114.554 -0.215 0.000 2.940 143 T HA 0.238 5.394 4.350 1.344 0.000 0.309 143 T C 1.770 176.326 174.700 -0.239 0.000 1.056 143 T CA 0.809 62.547 62.100 -0.603 0.000 1.137 143 T CB 0.400 68.797 68.868 -0.785 0.000 0.976 143 T HN 0.743 nan 8.240 nan 0.000 0.547 144 T N 0.454 114.882 114.554 -0.211 0.000 3.086 144 T HA 0.259 5.415 4.350 1.344 0.000 0.250 144 T C 0.664 175.299 174.700 -0.107 0.000 1.074 144 T CA 0.178 62.210 62.100 -0.113 0.000 0.988 144 T CB -0.207 68.618 68.868 -0.073 0.000 0.988 144 T HN 0.748 nan 8.240 nan 0.000 0.530 145 T N -1.276 113.192 114.554 -0.143 0.000 2.906 145 T HA 0.725 5.881 4.350 1.344 0.000 0.295 145 T C -0.941 173.686 174.700 -0.122 0.000 1.075 145 T CA -0.835 61.197 62.100 -0.114 0.000 1.005 145 T CB 2.128 70.938 68.868 -0.097 0.000 1.136 145 T HN 0.085 nan 8.240 nan 0.000 0.498 146 S N 0.960 116.593 115.700 -0.112 0.000 2.543 146 S HA 0.566 5.842 4.470 1.344 0.000 0.273 146 S C -2.231 172.262 174.600 -0.178 0.000 1.152 146 S CA -1.116 57.000 58.200 -0.139 0.000 0.910 146 S CB 1.892 64.993 63.200 -0.165 0.000 1.105 146 S HN 0.667 nan 8.310 nan 0.000 0.465 147 P HA 0.156 nan 4.420 nan 0.000 0.231 147 P C -0.487 176.822 177.300 0.014 0.000 1.168 147 P CA 0.319 63.349 63.100 -0.117 0.000 0.779 147 P CB -0.069 31.575 31.700 -0.093 0.000 0.844 148 D N 1.354 121.745 120.400 -0.016 0.000 2.351 148 D HA 0.148 5.595 4.640 1.344 0.000 0.251 148 D C 0.517 176.797 176.300 -0.034 0.000 1.137 148 D CA -0.056 53.946 54.000 0.002 0.000 0.879 148 D CB 2.122 42.920 40.800 -0.004 0.000 1.181 148 D HN -0.026 nan 8.370 nan 0.000 0.448 149 V N 0.565 120.466 119.914 -0.022 0.000 2.743 149 V HA 0.741 5.668 4.120 1.344 0.000 0.301 149 V C 0.054 176.059 176.094 -0.147 0.000 1.057 149 V CA -0.335 61.877 62.300 -0.145 0.000 1.006 149 V CB 1.761 33.510 31.823 -0.124 0.000 1.024 149 V HN 0.492 nan 8.190 nan 0.000 0.473 150 T N 4.339 118.709 114.554 -0.306 0.000 3.170 150 T HA 0.536 5.692 4.350 1.344 0.000 0.315 150 T C -1.050 173.477 174.700 -0.289 0.000 0.967 150 T CA 0.113 62.106 62.100 -0.178 0.000 1.024 150 T CB 0.528 69.334 68.868 -0.104 0.000 1.018 150 T HN 0.511 nan 8.240 nan 0.000 0.449 151 F N 5.070 125.045 119.950 0.042 0.000 2.404 151 F HA 0.492 5.828 4.527 1.348 0.000 0.354 151 F C -1.583 174.254 175.800 0.060 0.000 1.122 151 F CA -2.088 55.945 58.000 0.056 0.000 1.080 151 F CB 1.253 40.281 39.000 0.046 0.000 1.131 151 F HN 0.295 nan 8.300 nan 0.000 0.471 152 P HA 0.177 nan 4.420 nan 0.000 0.281 152 P C 0.198 177.634 177.300 0.227 0.000 1.249 152 P CA -0.374 62.835 63.100 0.182 0.000 0.810 152 P CB 1.750 33.539 31.700 0.150 0.000 1.008 153 S N 0.090 115.888 115.700 0.163 0.000 2.406 153 S HA -0.001 5.275 4.470 1.344 0.000 0.224 153 S C 0.516 175.275 174.600 0.265 0.000 1.030 153 S CA 0.351 58.638 58.200 0.146 0.000 0.958 153 S CB -0.365 62.884 63.200 0.082 0.000 0.811 153 S HN 0.416 nan 8.310 nan 0.000 0.489 154 D N 1.632 122.173 120.400 0.235 0.000 2.175 154 D HA 0.350 5.796 4.640 1.344 0.000 0.248 154 D C -0.445 175.937 176.300 0.138 0.000 1.047 154 D CA -0.560 53.576 54.000 0.226 0.000 0.883 154 D CB 1.516 42.371 40.800 0.092 0.000 1.180 154 D HN 0.202 nan 8.370 nan 0.000 0.438 155 L N 2.527 123.713 121.223 -0.061 0.000 2.559 155 L HA 0.013 5.159 4.340 1.344 0.000 0.274 155 L C -0.386 176.242 176.870 -0.405 0.000 1.205 155 L CA 0.552 54.967 54.840 -0.709 0.000 0.907 155 L CB 0.010 41.572 42.059 -0.829 0.000 1.153 155 L HN 0.216 nan 8.230 nan 0.000 0.490 156 M N 4.574 123.948 119.600 -0.375 0.000 2.472 156 M HA 0.369 5.655 4.480 1.344 0.000 0.331 156 M C -0.652 175.508 176.300 -0.233 0.000 1.170 156 M CA -0.249 54.921 55.300 -0.217 0.000 1.009 156 M CB 1.300 33.830 32.600 -0.117 0.000 1.672 156 M HN 0.564 nan 8.290 nan 0.000 0.453 157 c N 1.282 119.786 118.600 -0.161 0.000 2.626 157 c HA 0.877 6.253 4.570 1.344 0.000 0.310 157 c C -0.384 173.678 174.090 -0.047 0.000 1.191 157 c CA -0.761 55.499 56.329 -0.114 0.000 1.517 157 c CB 2.317 44.757 42.510 -0.117 0.000 2.102 157 c HN 0.749 nan 8.230 nan 0.000 0.479 158 V N 2.509 122.417 119.914 -0.011 0.000 2.925 158 V HA 0.538 5.464 4.120 1.344 0.000 0.311 158 V C -1.507 174.598 176.094 0.018 0.000 1.104 158 V CA -0.343 61.959 62.300 0.004 0.000 0.954 158 V CB 2.458 34.285 31.823 0.007 0.000 1.022 158 V HN 0.924 nan 8.190 nan 0.000 0.427 159 D N 3.261 123.668 120.400 0.012 0.000 2.177 159 D HA 0.610 6.056 4.640 1.344 0.000 0.247 159 D C -0.380 175.922 176.300 0.003 0.000 1.063 159 D CA 0.274 54.279 54.000 0.009 0.000 0.867 159 D CB 1.827 42.632 40.800 0.007 0.000 1.168 159 D HN 0.655 nan 8.370 nan 0.000 0.445 160 V N -1.217 118.692 119.914 -0.008 0.000 3.078 160 V HA 0.629 5.555 4.120 1.344 0.000 0.311 160 V C -0.604 175.469 176.094 -0.035 0.000 1.138 160 V CA -1.067 61.226 62.300 -0.013 0.000 1.007 160 V CB 2.220 34.045 31.823 0.003 0.000 1.045 160 V HN 0.245 nan 8.190 nan 0.000 0.432 161 K N 2.274 122.656 120.400 -0.030 0.000 2.164 161 K HA 0.671 5.797 4.320 1.344 0.000 0.258 161 K C -0.874 175.700 176.600 -0.045 0.000 0.951 161 K CA -0.742 55.523 56.287 -0.037 0.000 0.844 161 K CB 2.081 34.567 32.500 -0.023 0.000 1.099 161 K HN 0.647 nan 8.250 nan 0.000 0.435 162 L N 3.833 125.023 121.223 -0.056 0.000 2.456 162 L HA 0.186 5.333 4.340 1.344 0.000 0.272 162 L C 0.067 176.921 176.870 -0.026 0.000 1.189 162 L CA 0.139 54.947 54.840 -0.052 0.000 0.846 162 L CB 0.026 42.051 42.059 -0.057 0.000 1.111 162 L HN 0.435 nan 8.230 nan 0.000 0.475 163 I N 1.819 122.382 120.570 -0.012 0.000 2.441 163 I HA 0.180 5.157 4.170 1.344 0.000 0.295 163 I C 0.488 176.607 176.117 0.004 0.000 0.994 163 I CA -0.411 60.887 61.300 -0.003 0.000 1.144 163 I CB 2.048 40.049 38.000 0.002 0.000 1.314 163 I HN 0.682 nan 8.210 nan 0.000 0.445 164 S N 5.600 121.301 115.700 0.002 0.000 2.573 164 S HA 0.196 5.472 4.470 1.344 0.000 0.277 164 S C -1.879 172.733 174.600 0.019 0.000 1.346 164 S CA -0.826 57.378 58.200 0.007 0.000 1.034 164 S CB 0.712 63.914 63.200 0.003 0.000 0.879 164 S HN 0.405 nan 8.310 nan 0.000 0.528 165 P HA -0.191 nan 4.420 nan 0.000 0.216 165 P C 1.735 179.057 177.300 0.036 0.000 1.153 165 P CA 1.377 64.501 63.100 0.040 0.000 0.858 165 P CB -0.098 31.625 31.700 0.038 0.000 0.789 166 Q N -0.386 119.428 119.800 0.023 0.000 2.119 166 Q HA -0.162 4.984 4.340 1.344 0.000 0.201 166 Q C 1.319 177.327 176.000 0.013 0.000 0.972 166 Q CA 1.538 57.352 55.803 0.019 0.000 0.847 166 Q CB -1.400 27.346 28.738 0.012 0.000 0.903 166 Q HN 0.281 nan 8.270 nan 0.000 0.433 167 D N 0.858 121.262 120.400 0.006 0.000 2.123 167 D HA -0.082 5.364 4.640 1.344 0.000 0.200 167 D C 1.981 178.273 176.300 -0.013 0.000 0.976 167 D CA 0.955 54.951 54.000 -0.007 0.000 0.831 167 D CB -0.593 40.201 40.800 -0.010 0.000 0.974 167 D HN 0.303 nan 8.370 nan 0.000 0.469 168 c N 1.097 119.701 118.600 0.006 0.000 2.435 168 c HA -0.105 5.272 4.570 1.344 0.000 0.279 168 c C 2.871 176.981 174.090 0.032 0.000 1.321 168 c CA 1.915 58.250 56.329 0.011 0.000 1.752 168 c CB -1.241 41.311 42.510 0.070 0.000 1.959 168 c HN 0.511 nan 8.230 nan 0.000 0.500 169 T N -1.149 113.440 114.554 0.059 0.000 2.833 169 T HA -0.174 4.982 4.350 1.344 0.000 0.269 169 T C 1.676 176.402 174.700 0.043 0.000 1.054 169 T CA 1.430 63.578 62.100 0.080 0.000 1.135 169 T CB -0.485 68.424 68.868 0.068 0.000 0.869 169 T HN 0.633 nan 8.240 nan 0.000 0.466 170 K N 0.684 121.086 120.400 0.004 0.000 2.152 170 K HA -0.024 5.102 4.320 1.344 0.000 0.206 170 K C 2.266 178.840 176.600 -0.043 0.000 1.048 170 K CA 1.265 57.544 56.287 -0.014 0.000 0.933 170 K CB -0.364 32.121 32.500 -0.024 0.000 0.721 170 K HN 0.287 nan 8.250 nan 0.000 0.447 171 V N -0.337 119.509 119.914 -0.114 0.000 2.331 171 V HA -0.164 4.763 4.120 1.344 0.000 0.242 171 V C 1.565 177.571 176.094 -0.146 0.000 1.034 171 V CA 1.431 63.584 62.300 -0.245 0.000 1.027 171 V CB -0.385 31.105 31.823 -0.555 0.000 0.667 171 V HN 0.175 nan 8.190 nan 0.000 0.457 172 Y N -0.139 120.223 120.300 0.104 0.000 2.478 172 Y HA 0.279 5.636 4.550 1.344 0.000 0.261 172 Y C 1.392 177.371 175.900 0.132 0.000 1.127 172 Y CA -0.861 57.339 58.100 0.166 0.000 1.288 172 Y CB -0.490 38.136 38.460 0.278 0.000 1.084 172 Y HN 0.246 nan 8.280 nan 0.000 0.530 173 K N -0.215 120.314 120.400 0.215 0.000 1.779 173 K HA -0.384 4.742 4.320 1.344 0.000 0.128 173 K C 0.766 177.451 176.600 0.141 0.000 1.288 173 K CA 1.858 58.229 56.287 0.140 0.000 0.398 173 K CB -1.312 31.249 32.500 0.102 0.000 0.609 173 K HN 0.176 nan 8.250 nan 0.000 0.874 174 D N 0.644 121.104 120.400 0.099 0.000 2.350 174 D HA 0.015 5.461 4.640 1.344 0.000 0.216 174 D C 1.536 177.876 176.300 0.067 0.000 0.968 174 D CA 0.687 54.728 54.000 0.068 0.000 0.894 174 D CB 0.065 40.885 40.800 0.033 0.000 0.909 174 D HN 0.326 nan 8.370 nan 0.000 0.520 175 L N -0.242 121.042 121.223 0.101 0.000 2.291 175 L HA 0.015 5.162 4.340 1.344 0.000 0.214 175 L C 1.040 178.017 176.870 0.179 0.000 1.120 175 L CA 0.313 55.179 54.840 0.044 0.000 0.799 175 L CB -0.262 41.781 42.059 -0.026 0.000 0.925 175 L HN 0.140 nan 8.230 nan 0.000 0.446 176 L N 1.111 122.487 121.223 0.256 0.000 2.292 176 L HA 0.241 5.387 4.340 1.344 0.000 0.284 176 L C 0.040 177.016 176.870 0.177 0.000 1.065 176 L CA -0.051 54.959 54.840 0.282 0.000 0.806 176 L CB 1.267 43.489 42.059 0.271 0.000 1.175 176 L HN 0.117 nan 8.230 nan 0.000 0.431 177 E N 2.561 122.866 120.200 0.176 0.000 2.281 177 E HA 0.219 5.376 4.350 1.344 0.000 0.262 177 E C 0.092 176.761 176.600 0.114 0.000 0.933 177 E CA -0.754 55.721 56.400 0.124 0.000 0.809 177 E CB 1.157 30.926 29.700 0.115 0.000 1.242 177 E HN 0.482 nan 8.360 nan 0.000 0.418 178 N N 0.421 119.167 118.700 0.078 0.000 2.166 178 N HA -0.151 5.395 4.740 1.344 0.000 0.186 178 N C 1.345 176.887 175.510 0.053 0.000 1.019 178 N CA 1.400 54.482 53.050 0.053 0.000 0.856 178 N CB -0.176 38.324 38.487 0.021 0.000 0.993 178 N HN 0.390 nan 8.380 nan 0.000 0.426 179 S N -0.871 114.876 115.700 0.078 0.000 2.660 179 S HA 0.274 5.550 4.470 1.344 0.000 0.227 179 S C 0.454 175.179 174.600 0.208 0.000 0.948 179 S CA -0.395 57.877 58.200 0.120 0.000 0.948 179 S CB -0.340 62.941 63.200 0.135 0.000 0.779 179 S HN 0.077 nan 8.310 nan 0.000 0.487 180 M N 1.891 121.594 119.600 0.172 0.000 2.264 180 M HA 0.505 5.792 4.480 1.344 0.000 0.352 180 M C -0.943 175.431 176.300 0.122 0.000 1.173 180 M CA -0.753 54.646 55.300 0.165 0.000 1.075 180 M CB 1.637 34.350 32.600 0.190 0.000 1.621 180 M HN 0.256 nan 8.290 nan 0.000 0.457 181 L N 3.409 124.705 121.223 0.122 0.000 2.356 181 L HA 0.552 5.698 4.340 1.344 0.000 0.277 181 L C -1.288 175.660 176.870 0.129 0.000 0.996 181 L CA -0.158 54.743 54.840 0.101 0.000 0.822 181 L CB 1.388 43.497 42.059 0.084 0.000 1.256 181 L HN 0.785 nan 8.230 nan 0.000 0.413 182 c N 3.958 122.612 118.600 0.089 0.000 2.370 182 c HA 0.971 6.347 4.570 1.344 0.000 0.354 182 c C 0.383 174.523 174.090 0.083 0.000 1.218 182 c CA -0.259 56.132 56.329 0.103 0.000 2.154 182 c CB 0.383 42.939 42.510 0.077 0.000 2.391 182 c HN 1.022 nan 8.230 nan 0.000 0.540 183 A N 1.631 124.532 122.820 0.136 0.000 2.574 183 A HA 0.983 6.109 4.320 1.344 0.000 0.297 183 A C -0.450 177.189 177.584 0.091 0.000 1.062 183 A CA 0.260 52.328 52.037 0.052 0.000 0.686 183 A CB 1.394 20.332 19.000 -0.102 0.000 1.285 183 A HN 1.678 nan 8.150 nan 0.000 0.403 184 G N -0.414 108.408 108.800 0.038 0.000 2.340 184 G HA2 0.518 5.285 3.960 1.344 0.000 0.299 184 G HA3 0.518 5.285 3.960 1.344 0.000 0.299 184 G C -0.670 174.236 174.900 0.011 0.000 1.291 184 G CA -0.010 45.111 45.100 0.036 0.000 0.841 184 G HN 0.615 nan 8.290 nan 0.000 0.500 185 I N -0.830 119.745 120.570 0.008 0.000 4.518 185 I HA 0.562 5.539 4.170 1.344 0.000 0.247 185 I C 0.968 177.082 176.117 -0.005 0.000 0.994 185 I CA 0.979 62.279 61.300 -0.001 0.000 2.009 185 I CB 0.205 38.205 38.000 -0.000 0.000 1.547 185 I HN 1.303 nan 8.210 nan 0.000 0.463 186 S N 0.349 116.044 115.700 -0.009 0.000 2.996 186 S HA -0.086 5.190 4.470 1.344 0.000 0.849 186 S C 0.311 174.908 174.600 -0.006 0.000 0.950 186 S CA -0.149 58.047 58.200 -0.007 0.000 1.370 186 S CB -0.487 62.710 63.200 -0.004 0.000 0.976 186 S HN 0.433 nan 8.310 nan 0.000 0.237 187 K N 1.604 121.998 120.400 -0.009 0.000 2.432 187 K HA 0.038 5.164 4.320 1.344 0.000 0.196 187 K C 0.417 177.014 176.600 -0.005 0.000 1.038 187 K CA 0.430 56.711 56.287 -0.011 0.000 0.986 187 K CB -0.099 32.389 32.500 -0.019 0.000 0.782 187 K HN 0.420 nan 8.250 nan 0.000 0.485 188 K N 1.960 122.360 120.400 -0.000 0.000 2.453 188 K HA -0.010 5.117 4.320 1.344 0.000 0.280 188 K C -0.437 176.176 176.600 0.021 0.000 1.045 188 K CA 0.540 56.831 56.287 0.006 0.000 1.059 188 K CB 0.182 32.686 32.500 0.007 0.000 0.901 188 K HN 0.157 nan 8.250 nan 0.000 0.475 189 N N -0.227 118.488 118.700 0.024 0.000 3.501 189 N HA 0.300 5.846 4.740 1.344 0.000 0.235 189 N C -1.882 173.647 175.510 0.033 0.000 1.442 189 N CA -0.663 52.410 53.050 0.040 0.000 0.872 189 N CB 0.866 39.369 38.487 0.026 0.000 1.414 189 N HN 0.501 nan 8.380 nan 0.000 0.485 190 A N 0.141 122.978 122.820 0.027 0.000 2.287 190 A HA 0.753 5.880 4.320 1.344 0.000 0.273 190 A C -0.280 177.308 177.584 0.006 0.000 1.091 190 A CA -0.141 51.902 52.037 0.010 0.000 0.817 190 A CB 0.598 19.575 19.000 -0.038 0.000 1.069 190 A HN 0.688 nan 8.150 nan 0.000 0.492 191 C N -0.257 119.058 119.300 0.025 0.000 3.292 191 C HA 0.414 5.681 4.460 1.344 0.000 0.369 191 C C -0.670 174.371 174.990 0.085 0.000 1.664 191 C CA -1.047 57.999 59.018 0.047 0.000 1.204 191 C CB 0.726 28.476 27.740 0.017 0.000 1.978 191 C HN 0.944 nan 8.230 nan 0.000 0.435 192 N N 0.777 119.549 118.700 0.120 0.000 2.357 192 N HA 0.288 5.834 4.740 1.344 0.000 0.257 192 N C 0.965 176.620 175.510 0.242 0.000 1.250 192 N CA 1.740 54.891 53.050 0.168 0.000 0.862 192 N CB 0.520 39.129 38.487 0.203 0.000 1.066 192 N HN 1.340 nan 8.380 nan 0.000 0.468 193 G N 2.093 111.017 108.800 0.206 0.000 2.217 193 G HA2 -0.238 4.528 3.960 1.344 0.000 0.246 193 G HA3 -0.238 4.528 3.960 1.344 0.000 0.246 193 G C 0.512 175.520 174.900 0.181 0.000 0.990 193 G CA 0.045 45.277 45.100 0.219 0.000 0.627 193 G HN 0.578 nan 8.290 nan 0.000 0.522 194 D N 0.951 121.438 120.400 0.145 0.000 2.348 194 D HA 0.185 5.631 4.640 1.344 0.000 0.211 194 D C 1.416 177.766 176.300 0.082 0.000 0.998 194 D CA 0.711 54.778 54.000 0.113 0.000 0.873 194 D CB 0.105 40.952 40.800 0.078 0.000 0.925 194 D HN 0.377 nan 8.370 nan 0.000 0.524 195 S N -0.593 115.147 115.700 0.066 0.000 2.563 195 S HA 0.298 5.574 4.470 1.344 0.000 0.284 195 S C 1.576 176.164 174.600 -0.020 0.000 1.331 195 S CA 0.744 58.957 58.200 0.021 0.000 1.047 195 S CB 1.009 64.195 63.200 -0.023 0.000 0.859 195 S HN 0.456 nan 8.310 nan 0.000 0.514 196 G N 1.813 110.602 108.800 -0.019 0.000 2.234 196 G HA2 -0.207 4.559 3.960 1.344 0.000 0.260 196 G HA3 -0.207 4.559 3.960 1.344 0.000 0.260 196 G C 0.432 175.378 174.900 0.077 0.000 0.987 196 G CA 0.035 45.137 45.100 0.003 0.000 0.625 196 G HN 1.127 nan 8.290 nan 0.000 0.532 197 G N 0.643 109.507 108.800 0.107 0.000 2.599 197 G HA2 0.612 5.378 3.960 1.344 0.000 0.264 197 G HA3 0.612 5.378 3.960 1.344 0.000 0.264 197 G C -2.093 172.914 174.900 0.178 0.000 1.200 197 G CA -0.387 44.804 45.100 0.151 0.000 0.896 197 G HN 0.318 nan 8.290 nan 0.000 0.536 198 P HA 0.262 nan 4.420 nan 0.000 0.284 198 P C -0.960 176.441 177.300 0.169 0.000 1.253 198 P CA -0.562 62.648 63.100 0.184 0.000 0.800 198 P CB 1.931 33.784 31.700 0.255 0.000 0.961 199 L N 5.466 126.733 121.223 0.073 0.000 2.295 199 L HA 0.358 5.504 4.340 1.344 0.000 0.281 199 L C -0.512 176.303 176.870 -0.091 0.000 1.018 199 L CA -0.738 54.065 54.840 -0.061 0.000 0.841 199 L CB 0.925 42.778 42.059 -0.344 0.000 1.218 199 L HN 0.193 nan 8.230 nan 0.000 0.424 200 V N 1.895 121.771 119.914 -0.063 0.000 2.513 200 V HA 0.766 5.692 4.120 1.344 0.000 0.299 200 V C -0.490 175.554 176.094 -0.084 0.000 1.035 200 V CA -0.602 61.630 62.300 -0.112 0.000 0.889 200 V CB 1.204 32.944 31.823 -0.138 0.000 0.988 200 V HN 0.826 nan 8.190 nan 0.000 0.440 201 c N 4.819 123.362 118.600 -0.096 0.000 2.481 201 c HA 0.684 6.060 4.570 1.344 0.000 0.324 201 c C 0.604 174.655 174.090 -0.065 0.000 1.170 201 c CA -0.845 55.441 56.329 -0.072 0.000 1.361 201 c CB 0.977 43.440 42.510 -0.079 0.000 1.977 201 c HN 1.090 nan 8.230 nan 0.000 0.459 202 R N 2.013 122.486 120.500 -0.045 0.000 3.416 202 R HA -0.130 5.017 4.340 1.344 0.000 0.263 202 R C 0.732 177.002 176.300 -0.049 0.000 1.053 202 R CA 1.116 57.193 56.100 -0.038 0.000 0.705 202 R CB -1.773 28.506 30.300 -0.035 0.000 1.124 202 R HN 1.812 nan 8.270 nan 0.000 0.444 209 L N 2.459 123.548 121.223 -0.224 0.000 2.456 209 L HA 0.379 5.526 4.340 1.344 0.000 0.277 209 L C 1.233 178.044 176.870 -0.099 0.000 1.124 209 L CA 0.412 55.138 54.840 -0.190 0.000 0.880 209 L CB 0.230 42.176 42.059 -0.188 0.000 1.192 209 L HN 0.715 nan 8.230 nan 0.000 0.463 210 Q N 3.838 123.584 119.800 -0.090 0.000 2.392 210 Q HA 0.390 5.536 4.340 1.344 0.000 0.219 210 Q C 0.495 176.479 176.000 -0.027 0.000 0.895 210 Q CA 0.643 56.410 55.803 -0.059 0.000 0.929 210 Q CB 1.168 29.854 28.738 -0.086 0.000 1.077 210 Q HN 0.792 nan 8.270 nan 0.000 0.532 211 G N 0.142 108.924 108.800 -0.030 0.000 2.690 211 G HA2 0.634 5.400 3.960 1.344 0.000 0.293 211 G HA3 0.634 5.400 3.960 1.344 0.000 0.293 211 G C -1.537 173.448 174.900 0.143 0.000 1.399 211 G CA -0.599 44.537 45.100 0.059 0.000 0.890 211 G HN 0.005 nan 8.290 nan 0.000 0.485 212 L N 0.955 122.304 121.223 0.210 0.000 2.341 212 L HA 0.441 5.587 4.340 1.344 0.000 0.278 212 L C 0.250 177.249 176.870 0.215 0.000 1.005 212 L CA -1.204 53.747 54.840 0.185 0.000 0.818 212 L CB 2.118 44.225 42.059 0.080 0.000 1.259 212 L HN 0.237 nan 8.230 nan 0.000 0.418 213 V N 2.025 122.034 119.914 0.159 0.000 2.617 213 V HA -0.062 4.864 4.120 1.344 0.000 0.304 213 V C 0.896 176.942 176.094 -0.080 0.000 1.040 213 V CA 0.936 63.165 62.300 -0.119 0.000 1.149 213 V CB 1.076 32.869 31.823 -0.049 0.000 0.914 213 V HN 1.017 nan 8.190 nan 0.000 0.487 214 S N 4.866 120.462 115.700 -0.174 0.000 3.148 214 S HA 0.315 5.592 4.470 1.344 0.000 0.246 214 S C -0.088 174.592 174.600 0.133 0.000 1.041 214 S CA 0.017 58.265 58.200 0.080 0.000 0.813 214 S CB 0.518 63.804 63.200 0.143 0.000 0.813 214 S HN 0.879 nan 8.310 nan 0.000 0.546 215 W N -0.198 120.979 121.300 -0.205 0.000 3.005 215 W HA 0.642 6.107 4.660 1.341 0.000 0.343 215 W C -0.390 176.008 176.519 -0.202 0.000 1.243 215 W CA -0.536 56.675 57.345 -0.224 0.000 1.186 215 W CB 0.308 29.612 29.460 -0.259 0.000 1.453 215 W HN 0.442 nan 8.180 nan 0.000 0.575 216 G N 0.446 109.360 108.800 0.190 0.000 2.650 216 G HA2 0.565 5.331 3.960 1.344 0.000 0.310 216 G HA3 0.565 5.331 3.960 1.344 0.000 0.310 216 G C -1.040 174.033 174.900 0.287 0.000 1.270 216 G CA -0.109 45.044 45.100 0.089 0.000 0.810 216 G HN 0.772 nan 8.290 nan 0.000 0.493 217 T N -2.159 112.545 114.554 0.251 0.000 2.927 217 T HA 0.710 5.867 4.350 1.344 0.000 0.281 217 T C -1.129 173.712 174.700 0.235 0.000 0.998 217 T CA -0.549 61.711 62.100 0.267 0.000 1.019 217 T CB 2.017 71.051 68.868 0.276 0.000 1.061 217 T HN 0.727 nan 8.240 nan 0.000 0.518 218 F N 2.749 122.745 119.950 0.077 0.000 2.518 218 F HA 0.547 5.879 4.527 1.341 0.000 0.323 218 F C -2.010 173.814 175.800 0.040 0.000 1.129 218 F CA -2.039 55.989 58.000 0.046 0.000 0.920 218 F CB 1.331 40.350 39.000 0.031 0.000 1.160 218 F HN 0.534 nan 8.300 nan 0.000 0.440 219 P HA 0.164 nan 4.420 nan 0.000 0.335 219 P C 0.502 177.618 177.300 -0.307 0.000 1.416 219 P CA 0.813 63.374 63.100 -0.898 0.000 0.828 219 P CB -0.280 31.054 31.700 -0.609 0.000 1.966 220 G N -1.134 107.653 108.800 -0.022 0.000 2.337 220 G HA2 -0.284 4.482 3.960 1.344 0.000 0.290 220 G HA3 -0.284 4.482 3.960 1.344 0.000 0.290 220 G C 0.098 174.985 174.900 -0.022 0.000 1.003 220 G CA 0.435 45.522 45.100 -0.022 0.000 0.825 220 G HN 0.634 nan 8.290 nan 0.000 0.509 221 Q N 0.245 120.039 119.800 -0.010 0.000 2.296 221 Q HA 0.295 5.442 4.340 1.344 0.000 0.262 221 Q C -2.200 173.799 176.000 -0.002 0.000 0.981 221 Q CA -1.666 54.133 55.803 -0.007 0.000 0.905 221 Q CB 0.763 29.506 28.738 0.008 0.000 1.186 221 Q HN 0.184 nan 8.270 nan 0.000 0.399 222 P HA -0.090 nan 4.420 nan 0.000 0.265 222 P C -0.694 176.596 177.300 -0.016 0.000 1.193 222 P CA 0.562 63.656 63.100 -0.011 0.000 0.765 222 P CB 0.389 32.080 31.700 -0.014 0.000 0.823 223 N N -0.639 118.049 118.700 -0.020 0.000 2.948 223 N HA -0.152 5.395 4.740 1.344 0.000 0.239 223 N C -0.870 174.600 175.510 -0.066 0.000 0.954 223 N CA 0.563 53.589 53.050 -0.040 0.000 0.941 223 N CB -1.381 37.081 38.487 -0.042 0.000 1.101 223 N HN 0.490 nan 8.380 nan 0.000 0.579 224 D N 1.001 121.382 120.400 -0.031 0.000 2.443 224 D HA 0.278 5.725 4.640 1.344 0.000 0.221 224 D C -2.246 174.085 176.300 0.052 0.000 1.097 224 D CA -1.315 52.675 54.000 -0.017 0.000 0.865 224 D CB 0.851 41.708 40.800 0.096 0.000 1.034 224 D HN 0.091 nan 8.370 nan 0.000 0.511 225 P HA 0.145 nan 4.420 nan 0.000 0.269 225 P C 0.470 177.831 177.300 0.101 0.000 1.215 225 P CA -0.349 62.800 63.100 0.081 0.000 0.780 225 P CB 0.738 32.481 31.700 0.072 0.000 0.898 226 G N 0.767 109.599 108.800 0.053 0.000 2.483 226 G HA2 0.426 5.192 3.960 1.344 0.000 0.248 226 G HA3 0.426 5.192 3.960 1.344 0.000 0.248 226 G C -0.840 173.930 174.900 -0.216 0.000 1.248 226 G CA -0.257 44.777 45.100 -0.111 0.000 0.838 226 G HN 0.351 nan 8.290 nan 0.000 0.566 227 V N 1.850 121.366 119.914 -0.663 0.000 2.495 227 V HA 0.489 5.415 4.120 1.344 0.000 0.298 227 V C -1.057 174.622 176.094 -0.691 0.000 1.031 227 V CA -0.710 61.158 62.300 -0.721 0.000 0.871 227 V CB 1.118 31.981 31.823 -1.599 0.000 0.988 227 V HN 0.650 nan 8.190 nan 0.000 0.432 228 Y N 0.615 120.800 120.300 -0.192 0.000 2.499 228 Y HA 0.512 5.866 4.550 1.340 0.000 0.347 228 Y C 0.749 176.650 175.900 0.002 0.000 0.987 228 Y CA -0.904 57.157 58.100 -0.065 0.000 1.044 228 Y CB 1.944 40.383 38.460 -0.035 0.000 1.245 228 Y HN 0.528 nan 8.280 nan 0.000 0.461 229 T N 2.383 117.038 114.554 0.169 0.000 2.834 229 T HA 0.033 5.189 4.350 1.344 0.000 0.298 229 T C -0.117 174.702 174.700 0.199 0.000 0.966 229 T CA -0.373 61.812 62.100 0.143 0.000 1.141 229 T CB 0.226 69.088 68.868 -0.010 0.000 0.905 229 T HN 0.487 nan 8.240 nan 0.000 0.535 230 Q N 3.711 123.673 119.800 0.270 0.000 2.402 230 Q HA 0.174 5.320 4.340 1.344 0.000 0.238 230 Q C 0.912 177.089 176.000 0.295 0.000 1.126 230 Q CA -0.411 55.522 55.803 0.217 0.000 0.904 230 Q CB 0.274 29.103 28.738 0.151 0.000 1.357 230 Q HN 0.586 nan 8.270 nan 0.000 0.491 231 V N 3.233 123.277 119.914 0.215 0.000 2.469 231 V HA -0.321 4.606 4.120 1.344 0.000 0.251 231 V C 2.109 178.324 176.094 0.201 0.000 1.064 231 V CA 1.863 64.306 62.300 0.239 0.000 1.066 231 V CB -0.881 31.013 31.823 0.119 0.000 0.667 231 V HN 1.028 nan 8.190 nan 0.000 0.461 232 c N -0.478 118.182 118.600 0.100 0.000 2.443 232 c HA 0.013 5.389 4.570 1.344 0.000 0.290 232 c C 2.097 176.184 174.090 -0.005 0.000 1.476 232 c CA -0.051 56.302 56.329 0.041 0.000 1.772 232 c CB -1.146 41.369 42.510 0.008 0.000 1.714 232 c HN 0.386 nan 8.230 nan 0.000 0.562 233 K N 0.021 120.386 120.400 -0.059 0.000 2.393 233 K HA 0.226 5.352 4.320 1.344 0.000 0.193 233 K C 0.341 176.631 176.600 -0.517 0.000 1.026 233 K CA 0.495 56.582 56.287 -0.334 0.000 1.064 233 K CB -0.157 32.018 32.500 -0.542 0.000 0.833 233 K HN 0.653 nan 8.250 nan 0.000 0.521 234 F N 0.143 120.142 119.950 0.082 0.000 2.772 234 F HA 0.051 5.386 4.527 1.347 0.000 0.316 234 F C 1.802 177.726 175.800 0.207 0.000 1.114 234 F CA -0.056 58.045 58.000 0.168 0.000 1.191 234 F CB 0.169 39.269 39.000 0.167 0.000 1.065 234 F HN -0.103 nan 8.300 nan 0.000 0.534 235 T N -2.290 112.403 114.554 0.232 0.000 2.821 235 T HA -0.191 4.965 4.350 1.344 0.000 0.267 235 T C 2.058 176.832 174.700 0.123 0.000 1.046 235 T CA 1.373 63.564 62.100 0.151 0.000 1.139 235 T CB -0.133 68.779 68.868 0.074 0.000 0.871 235 T HN 0.256 nan 8.240 nan 0.000 0.454 236 K N -0.188 120.287 120.400 0.125 0.000 2.032 236 K HA -0.163 4.963 4.320 1.344 0.000 0.209 236 K C 2.140 178.816 176.600 0.128 0.000 1.048 236 K CA 1.576 57.920 56.287 0.095 0.000 0.927 236 K CB -0.464 32.089 32.500 0.087 0.000 0.712 236 K HN 0.563 nan 8.250 nan 0.000 0.441 237 W N 1.574 122.930 121.300 0.093 0.000 2.358 237 W HA -0.159 5.305 4.660 1.339 0.000 0.303 237 W C 1.510 178.049 176.519 0.034 0.000 1.208 237 W CA 1.576 58.980 57.345 0.099 0.000 1.274 237 W CB -0.182 29.440 29.460 0.269 0.000 1.138 237 W HN 0.041 nan 8.180 nan 0.000 0.515 238 I N 0.742 121.334 120.570 0.036 0.000 2.142 238 I HA -0.387 4.589 4.170 1.344 0.000 0.240 238 I C 2.448 178.318 176.117 -0.413 0.000 1.078 238 I CA 1.924 63.057 61.300 -0.278 0.000 1.343 238 I CB -0.898 37.101 38.000 -0.002 0.000 1.046 238 I HN 0.106 nan 8.210 nan 0.000 0.405 239 N N 0.499 119.061 118.700 -0.230 0.000 2.106 239 N HA -0.187 5.359 4.740 1.344 0.000 0.188 239 N C 1.401 176.742 175.510 -0.281 0.000 1.029 239 N CA 1.516 54.431 53.050 -0.226 0.000 0.848 239 N CB -0.103 38.315 38.487 -0.116 0.000 1.007 239 N HN 0.296 nan 8.380 nan 0.000 0.423 240 D N 0.084 120.326 120.400 -0.262 0.000 2.117 240 D HA -0.090 5.357 4.640 1.344 0.000 0.197 240 D C 1.821 177.897 176.300 -0.373 0.000 0.987 240 D CA 1.178 55.027 54.000 -0.251 0.000 0.829 240 D CB -0.507 40.191 40.800 -0.169 0.000 0.961 240 D HN 0.185 nan 8.370 nan 0.000 0.460 241 T N 0.342 114.526 114.554 -0.615 0.000 2.777 241 T HA -0.063 5.093 4.350 1.344 0.000 0.266 241 T C 2.087 176.425 174.700 -0.604 0.000 1.040 241 T CA 0.790 62.493 62.100 -0.661 0.000 1.141 241 T CB -0.116 68.055 68.868 -1.162 0.000 0.868 241 T HN 0.140 nan 8.240 nan 0.000 0.444 242 M N 0.742 119.867 119.600 -0.792 0.000 2.117 242 M HA -0.088 5.198 4.480 1.344 0.000 0.262 242 M C 2.397 178.528 176.300 -0.283 0.000 1.065 242 M CA 1.363 56.159 55.300 -0.841 0.000 1.114 242 M CB -0.294 31.748 32.600 -0.930 0.000 1.361 242 M HN 0.011 nan 8.290 nan 0.000 0.408 243 K N 1.221 121.472 120.400 -0.247 0.000 2.057 243 K HA -0.167 4.959 4.320 1.344 0.000 0.207 243 K C 1.769 178.295 176.600 -0.123 0.000 1.049 243 K CA 1.696 57.903 56.287 -0.134 0.000 0.931 243 K CB -0.345 32.077 32.500 -0.130 0.000 0.714 243 K HN 0.231 nan 8.250 nan 0.000 0.440 244 K N -0.689 119.590 120.400 -0.200 0.000 2.057 244 K HA -0.136 4.990 4.320 1.344 0.000 0.207 244 K C 0.809 177.205 176.600 -0.341 0.000 1.049 244 K CA 1.330 57.446 56.287 -0.285 0.000 0.931 244 K CB -0.115 32.151 32.500 -0.389 0.000 0.714 244 K HN 0.331 nan 8.250 nan 0.000 0.440 245 H N 0.224 119.239 119.070 -0.092 0.000 2.605 245 H HA 0.241 5.605 4.556 1.347 0.000 0.308 245 H C -0.196 175.237 175.328 0.175 0.000 1.080 245 H CA -0.034 56.039 56.048 0.043 0.000 1.119 245 H CB 0.443 30.269 29.762 0.107 0.000 1.479 245 H HN 0.033 nan 8.280 nan 0.000 0.537 246 R N 0.000 120.600 120.500 0.166 0.000 2.786 246 R HA 0.000 5.146 4.340 1.344 0.000 0.208 246 R CA 0.000 56.184 56.100 0.140 0.000 0.921 246 R CB 0.000 30.425 30.300 0.209 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535