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 3mo1_1_A DATA FIRST_RESID 0 DATA SEQUENCE LDIQLTQSPS SLAMSGGQKV TMRcKSSQSL RNYLAWYQQK PGQSPKLLVY DATA SEQUENCE FASIRESGVP DRFIGSGSGT DFTLTISSVQ AEDLADYFcL QHYNTPWTFG DATA SEQUENCE GGTKLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.894 176.870 0.040 0.000 1.165 0 L CA 0.000 54.859 54.840 0.031 0.000 0.813 0 L CB 0.000 42.076 42.059 0.028 0.000 0.961 1 D N 1.588 122.013 120.400 0.042 0.000 2.372 1 D HA 0.383 5.023 4.640 0.000 0.000 0.243 1 D C 0.034 176.365 176.300 0.051 0.000 1.121 1 D CA 0.328 54.359 54.000 0.052 0.000 0.898 1 D CB 0.790 41.622 40.800 0.054 0.000 1.202 1 D HN 0.427 nan 8.370 nan 0.000 0.428 2 I N 1.573 122.178 120.570 0.059 0.000 2.533 2 I HA -0.050 4.120 4.170 0.000 0.000 0.284 2 I C 0.731 176.872 176.117 0.040 0.000 1.109 2 I CA 0.278 61.606 61.300 0.046 0.000 1.412 2 I CB 0.176 38.203 38.000 0.046 0.000 1.396 2 I HN 0.003 nan 8.210 nan 0.000 0.543 3 Q N 6.486 126.308 119.800 0.036 0.000 2.293 3 Q HA 0.586 4.926 4.340 0.000 0.000 0.261 3 Q C -1.135 174.890 176.000 0.040 0.000 0.960 3 Q CA -0.567 55.261 55.803 0.042 0.000 0.882 3 Q CB 2.419 31.183 28.738 0.043 0.000 1.275 3 Q HN 0.541 nan 8.270 nan 0.000 0.445 4 L N 2.402 123.653 121.223 0.046 0.000 2.287 4 L HA 0.483 4.823 4.340 0.000 0.000 0.287 4 L C -0.484 176.430 176.870 0.074 0.000 1.022 4 L CA -0.552 54.317 54.840 0.048 0.000 0.814 4 L CB 1.642 43.715 42.059 0.024 0.000 1.217 4 L HN 0.585 nan 8.230 nan 0.000 0.420 5 T N 2.778 117.382 114.554 0.083 0.000 2.756 5 T HA 0.314 4.664 4.350 0.000 0.000 0.290 5 T C -0.209 174.566 174.700 0.125 0.000 0.985 5 T CA -0.461 61.696 62.100 0.095 0.000 0.955 5 T CB 1.326 70.243 68.868 0.081 0.000 0.930 5 T HN 0.474 nan 8.240 nan 0.000 0.451 6 Q N 2.128 122.015 119.800 0.145 0.000 2.230 6 Q HA 0.624 4.964 4.340 0.000 0.000 0.253 6 Q C -0.337 175.764 176.000 0.169 0.000 0.919 6 Q CA -0.607 55.312 55.803 0.194 0.000 0.908 6 Q CB 1.256 30.139 28.738 0.242 0.000 1.245 6 Q HN 0.829 nan 8.270 nan 0.000 0.437 7 S N 1.902 117.708 115.700 0.176 0.000 2.541 7 S HA 0.704 5.174 4.470 0.000 0.000 0.271 7 S C -2.836 171.842 174.600 0.130 0.000 1.133 7 S CA -1.429 56.852 58.200 0.135 0.000 0.876 7 S CB 2.082 65.345 63.200 0.105 0.000 1.105 7 S HN 0.345 nan 8.310 nan 0.000 0.470 8 P HA 0.289 nan 4.420 nan 0.000 0.276 8 P C 0.879 178.250 177.300 0.118 0.000 1.261 8 P CA -0.526 62.632 63.100 0.096 0.000 0.800 8 P CB 0.963 32.708 31.700 0.075 0.000 1.066 9 S N -0.805 114.959 115.700 0.108 0.000 2.461 9 S HA 0.032 4.502 4.470 0.000 0.000 0.228 9 S C 0.778 175.451 174.600 0.121 0.000 1.005 9 S CA 0.580 58.852 58.200 0.120 0.000 0.942 9 S CB -0.726 62.533 63.200 0.099 0.000 0.776 9 S HN 0.693 nan 8.310 nan 0.000 0.514 10 S N 0.127 115.889 115.700 0.104 0.000 2.546 10 S HA 0.771 5.241 4.470 0.000 0.000 0.274 10 S C -1.456 173.200 174.600 0.093 0.000 1.121 10 S CA -0.862 57.402 58.200 0.107 0.000 0.887 10 S CB 1.817 65.075 63.200 0.096 0.000 1.094 10 S HN 0.280 nan 8.310 nan 0.000 0.474 11 L N 1.792 123.073 121.223 0.097 0.000 2.464 11 L HA 0.857 5.197 4.340 0.000 0.000 0.266 11 L C -0.754 176.165 176.870 0.082 0.000 0.965 11 L CA -0.482 54.403 54.840 0.075 0.000 0.833 11 L CB 1.729 43.822 42.059 0.058 0.000 1.296 11 L HN 1.168 nan 8.230 nan 0.000 0.405 12 A N 6.178 129.042 122.820 0.073 0.000 2.287 12 A HA 0.902 5.222 4.320 0.000 0.000 0.317 12 A C -0.912 176.706 177.584 0.058 0.000 1.220 12 A CA -0.516 51.571 52.037 0.084 0.000 0.835 12 A CB 0.783 19.845 19.000 0.104 0.000 1.180 12 A HN 0.571 nan 8.150 nan 0.000 0.500 13 M N 1.886 121.513 119.600 0.045 0.000 2.501 13 M HA 0.395 4.875 4.480 0.000 0.000 0.293 13 M C 0.187 176.488 176.300 0.003 0.000 1.192 13 M CA -0.472 54.837 55.300 0.015 0.000 0.886 13 M CB 1.861 34.456 32.600 -0.008 0.000 1.710 13 M HN 0.805 nan 8.290 nan 0.000 0.457 14 S N 0.379 116.073 115.700 -0.011 0.000 2.632 14 S HA 0.694 5.164 4.470 0.000 0.000 0.271 14 S C 0.555 175.130 174.600 -0.042 0.000 1.260 14 S CA -0.524 57.657 58.200 -0.032 0.000 1.010 14 S CB 1.055 64.236 63.200 -0.031 0.000 0.965 14 S HN 0.910 nan 8.310 nan 0.000 0.534 15 G N -0.214 108.554 108.800 -0.053 0.000 2.265 15 G HA2 0.414 4.374 3.960 0.000 0.000 0.240 15 G HA3 0.414 4.374 3.960 0.000 0.000 0.240 15 G C 1.147 176.016 174.900 -0.052 0.000 1.270 15 G CA -0.135 44.933 45.100 -0.054 0.000 0.901 15 G HN 2.105 nan 8.290 nan 0.000 0.507 16 G N 1.191 109.955 108.800 -0.061 0.000 2.195 16 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 16 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 16 G C 0.498 175.360 174.900 -0.064 0.000 0.984 16 G CA 0.502 45.565 45.100 -0.061 0.000 0.633 16 G HN 0.852 nan 8.290 nan 0.000 0.525 17 Q N 0.242 120.005 119.800 -0.062 0.000 2.368 17 Q HA 0.439 4.779 4.340 0.000 0.000 0.237 17 Q C 0.321 176.271 176.000 -0.083 0.000 0.987 17 Q CA -0.176 55.591 55.803 -0.060 0.000 0.896 17 Q CB 1.003 29.714 28.738 -0.046 0.000 1.241 17 Q HN 0.337 nan 8.270 nan 0.000 0.485 18 K N 0.989 121.340 120.400 -0.081 0.000 2.249 18 K HA 0.299 4.619 4.320 0.000 0.000 0.280 18 K C -1.228 175.309 176.600 -0.105 0.000 1.033 18 K CA -0.294 55.931 56.287 -0.103 0.000 0.946 18 K CB 0.754 33.201 32.500 -0.089 0.000 1.005 18 K HN 0.296 nan 8.250 nan 0.000 0.469 19 V N 3.514 123.341 119.914 -0.144 0.000 2.459 19 V HA 0.320 4.440 4.120 0.000 0.000 0.295 19 V C -0.559 175.436 176.094 -0.164 0.000 1.029 19 V CA -0.661 61.551 62.300 -0.146 0.000 0.874 19 V CB 1.884 33.595 31.823 -0.187 0.000 0.985 19 V HN 0.869 nan 8.190 nan 0.000 0.438 20 T N 6.387 120.867 114.554 -0.124 0.000 2.840 20 T HA 0.659 5.009 4.350 0.000 0.000 0.287 20 T C -0.435 174.207 174.700 -0.095 0.000 0.991 20 T CA -0.354 61.675 62.100 -0.120 0.000 0.964 20 T CB 1.150 69.974 68.868 -0.074 0.000 0.954 20 T HN 0.478 nan 8.240 nan 0.000 0.438 21 M N 3.132 122.649 119.600 -0.138 0.000 2.465 21 M HA 0.569 5.049 4.480 0.000 0.000 0.316 21 M C -0.250 176.080 176.300 0.051 0.000 1.121 21 M CA -0.919 54.349 55.300 -0.052 0.000 0.934 21 M CB 2.055 34.583 32.600 -0.120 0.000 1.692 21 M HN 0.218 nan 8.290 nan 0.000 0.444 22 R N 1.007 121.627 120.500 0.200 0.000 2.711 22 R HA 0.667 5.007 4.340 0.000 0.000 0.284 22 R C -1.453 175.096 176.300 0.415 0.000 0.968 22 R CA -0.629 55.644 56.100 0.287 0.000 0.924 22 R CB 2.142 32.544 30.300 0.171 0.000 1.162 22 R HN 0.817 nan 8.270 nan 0.000 0.465 23 c N 2.596 121.469 118.600 0.455 0.000 2.381 23 c HA 0.404 4.974 4.570 0.000 0.000 0.328 23 c C -0.405 173.846 174.090 0.268 0.000 1.190 23 c CA -0.685 55.825 56.329 0.303 0.000 1.369 23 c CB 0.352 42.917 42.510 0.092 0.000 2.029 23 c HN 0.814 nan 8.230 nan 0.000 0.448 24 K N 4.125 124.633 120.400 0.179 0.000 2.307 24 K HA 0.527 4.847 4.320 0.000 0.000 0.263 24 K C -0.368 176.300 176.600 0.114 0.000 0.973 24 K CA 0.035 56.407 56.287 0.142 0.000 0.846 24 K CB 1.289 33.846 32.500 0.094 0.000 1.100 24 K HN 0.688 nan 8.250 nan 0.000 0.438 25 S N 2.011 117.786 115.700 0.124 0.000 2.525 25 S HA 0.062 4.532 4.470 0.000 0.000 0.278 25 S C 1.185 175.811 174.600 0.043 0.000 1.234 25 S CA -0.397 57.850 58.200 0.080 0.000 1.058 25 S CB 1.101 64.356 63.200 0.092 0.000 0.983 25 S HN 0.746 nan 8.310 nan 0.000 0.495 26 S N 3.342 119.060 115.700 0.031 0.000 2.440 26 S HA -0.100 4.370 4.470 0.000 0.000 0.238 26 S C 0.607 175.210 174.600 0.006 0.000 1.010 26 S CA 0.695 58.908 58.200 0.021 0.000 0.972 26 S CB -0.339 62.876 63.200 0.025 0.000 0.774 26 S HN 0.836 nan 8.310 nan 0.000 0.501 27 Q N 0.424 120.220 119.800 -0.007 0.000 2.389 27 Q HA 0.504 4.844 4.340 0.000 0.000 0.277 27 Q C -1.056 174.890 176.000 -0.091 0.000 1.082 27 Q CA -0.641 55.138 55.803 -0.041 0.000 0.810 27 Q CB 1.996 30.716 28.738 -0.031 0.000 1.374 27 Q HN 0.182 nan 8.270 nan 0.000 0.422 28 S N 2.949 118.568 115.700 -0.134 0.000 2.537 28 S HA 0.206 4.676 4.470 0.000 0.000 0.286 28 S C 0.278 174.629 174.600 -0.414 0.000 1.299 28 S CA -0.091 58.001 58.200 -0.181 0.000 1.067 28 S CB -0.026 63.082 63.200 -0.154 0.000 0.864 28 S HN 0.541 nan 8.310 nan 0.000 0.494 29 L N 3.871 124.945 121.223 -0.249 0.000 2.718 29 L HA 0.508 4.848 4.340 0.000 0.000 0.166 29 L C 1.121 177.858 176.870 -0.221 0.000 1.893 29 L CA -1.290 53.323 54.840 -0.379 0.000 2.845 29 L CB -0.323 41.692 42.059 -0.074 0.000 2.993 29 L HN 0.626 nan 8.230 nan 0.000 0.684 30 R N 1.189 121.725 120.500 0.060 0.000 2.570 30 R HA -0.197 4.143 4.340 0.000 0.000 0.262 30 R C -0.620 175.829 176.300 0.248 0.000 0.926 30 R CA 0.571 56.679 56.100 0.014 0.000 0.998 30 R CB -0.485 29.605 30.300 -0.351 0.000 0.857 30 R HN 0.467 nan 8.270 nan 0.000 0.413 31 N N 2.281 121.129 118.700 0.246 0.000 2.419 31 N HA 0.078 4.818 4.740 0.000 0.000 0.277 31 N C -0.920 174.772 175.510 0.303 0.000 1.006 31 N CA -0.137 53.111 53.050 0.330 0.000 0.923 31 N CB 0.998 39.724 38.487 0.397 0.000 1.140 31 N HN 0.446 nan 8.380 nan 0.000 0.488 32 Y N 2.340 122.616 120.300 -0.039 0.000 2.767 32 Y HA 0.275 4.825 4.550 0.000 0.000 0.354 32 Y C -0.058 175.454 175.900 -0.647 0.000 1.292 32 Y CA -0.501 57.359 58.100 -0.400 0.000 1.749 32 Y CB 0.351 38.505 38.460 -0.511 0.000 1.841 32 Y HN 0.359 nan 8.280 nan 0.000 0.454 33 L N 1.426 122.442 121.223 -0.346 0.000 2.408 33 L HA 0.920 5.260 4.340 0.000 0.000 0.268 33 L C -1.065 175.613 176.870 -0.321 0.000 0.986 33 L CA -0.509 54.047 54.840 -0.473 0.000 0.820 33 L CB 1.577 43.049 42.059 -0.979 0.000 1.303 33 L HN 0.214 nan 8.230 nan 0.000 0.411 34 A N 3.272 125.901 122.820 -0.319 0.000 2.380 34 A HA 0.793 5.113 4.320 0.000 0.000 0.315 34 A C -2.088 175.210 177.584 -0.476 0.000 1.101 34 A CA -0.446 51.393 52.037 -0.330 0.000 0.771 34 A CB 0.861 19.680 19.000 -0.303 0.000 1.287 34 A HN 0.724 nan 8.150 nan 0.000 0.436 35 W N 0.270 121.320 121.300 -0.417 0.000 2.573 35 W HA 0.663 5.323 4.660 0.000 0.000 0.326 35 W C -1.055 175.037 176.519 -0.712 0.000 1.049 35 W CA 0.090 57.224 57.345 -0.351 0.000 1.220 35 W CB 1.501 30.862 29.460 -0.166 0.000 1.373 35 W HN 0.623 nan 8.180 nan 0.000 0.507 36 Y N 0.990 121.183 120.300 -0.179 0.000 2.524 36 Y HA 0.383 4.933 4.550 0.000 0.000 0.344 36 Y C -0.087 175.606 175.900 -0.345 0.000 1.012 36 Y CA -1.343 56.502 58.100 -0.424 0.000 1.068 36 Y CB 2.086 39.946 38.460 -1.001 0.000 1.249 36 Y HN 0.274 nan 8.280 nan 0.000 0.468 37 Q N 2.431 122.142 119.800 -0.147 0.000 2.331 37 Q HA 0.339 4.679 4.340 0.000 0.000 0.267 37 Q C -1.538 174.350 176.000 -0.188 0.000 1.006 37 Q CA -0.835 54.775 55.803 -0.321 0.000 0.818 37 Q CB 1.721 30.270 28.738 -0.314 0.000 1.276 37 Q HN 0.800 nan 8.270 nan 0.000 0.450 38 Q N 4.211 123.903 119.800 -0.180 0.000 2.401 38 Q HA 0.309 4.649 4.340 0.000 0.000 0.260 38 Q C -1.194 174.757 176.000 -0.083 0.000 1.034 38 Q CA -0.426 55.354 55.803 -0.038 0.000 0.737 38 Q CB 1.112 29.921 28.738 0.119 0.000 1.227 38 Q HN 0.499 nan 8.270 nan 0.000 0.488 39 K N 3.192 123.547 120.400 -0.074 0.000 2.168 39 K HA 0.297 4.617 4.320 0.000 0.000 0.258 39 K C -2.364 174.223 176.600 -0.023 0.000 1.010 39 K CA -1.725 54.530 56.287 -0.053 0.000 0.929 39 K CB 0.299 32.777 32.500 -0.037 0.000 0.998 39 K HN 0.416 nan 8.250 nan 0.000 0.479 40 P HA -0.118 nan 4.420 nan 0.000 0.258 40 P C 0.430 177.727 177.300 -0.004 0.000 1.172 40 P CA 1.197 64.297 63.100 -0.001 0.000 0.762 40 P CB 0.122 31.823 31.700 0.003 0.000 0.764 41 G N 2.017 110.815 108.800 -0.003 0.000 2.162 41 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 41 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 41 G C 0.080 174.976 174.900 -0.008 0.000 0.976 41 G CA -0.120 44.976 45.100 -0.005 0.000 0.655 41 G HN 0.573 nan 8.290 nan 0.000 0.533 42 Q N -0.354 119.441 119.800 -0.008 0.000 2.418 42 Q HA 0.703 5.043 4.340 0.000 0.000 0.276 42 Q C -0.154 175.845 176.000 -0.003 0.000 1.081 42 Q CA -0.630 55.169 55.803 -0.007 0.000 0.864 42 Q CB 1.559 30.292 28.738 -0.008 0.000 1.384 42 Q HN 0.199 nan 8.270 nan 0.000 0.467 43 S N 1.363 117.063 115.700 0.001 0.000 2.632 43 S HA 0.387 4.857 4.470 0.000 0.000 0.271 43 S C -2.343 172.276 174.600 0.032 0.000 1.260 43 S CA -1.048 57.157 58.200 0.009 0.000 1.010 43 S CB 0.516 63.718 63.200 0.004 0.000 0.965 43 S HN 0.325 nan 8.310 nan 0.000 0.534 44 P HA 0.171 nan 4.420 nan 0.000 0.268 44 P C -0.831 176.539 177.300 0.117 0.000 1.205 44 P CA -0.072 63.096 63.100 0.113 0.000 0.771 44 P CB 0.375 32.179 31.700 0.173 0.000 0.858 45 K N 2.566 123.036 120.400 0.116 0.000 2.292 45 K HA 0.368 4.688 4.320 0.000 0.000 0.257 45 K C -0.524 176.140 176.600 0.107 0.000 0.940 45 K CA -1.147 55.196 56.287 0.093 0.000 0.811 45 K CB 1.634 34.129 32.500 -0.008 0.000 1.120 45 K HN 0.329 nan 8.250 nan 0.000 0.428 46 L N 4.132 125.401 121.223 0.076 0.000 2.477 46 L HA 0.067 4.407 4.340 0.000 0.000 0.272 46 L C 0.576 177.329 176.870 -0.195 0.000 1.157 46 L CA 0.607 55.335 54.840 -0.187 0.000 0.889 46 L CB 0.021 42.015 42.059 -0.109 0.000 1.158 46 L HN 0.702 nan 8.230 nan 0.000 0.473 47 L N 4.779 125.841 121.223 -0.269 0.000 2.349 47 L HA 0.284 4.624 4.340 0.000 0.000 0.200 47 L C -0.147 176.660 176.870 -0.106 0.000 1.064 47 L CA 0.104 54.816 54.840 -0.212 0.000 0.821 47 L CB 0.150 42.054 42.059 -0.258 0.000 1.027 47 L HN 0.396 nan 8.230 nan 0.000 0.476 48 V N -0.531 119.337 119.914 -0.076 0.000 2.760 48 V HA 0.346 4.466 4.120 0.000 0.000 0.309 48 V C -1.339 174.743 176.094 -0.020 0.000 1.077 48 V CA -0.791 61.497 62.300 -0.019 0.000 0.910 48 V CB 1.811 33.686 31.823 0.086 0.000 1.008 48 V HN 0.192 nan 8.190 nan 0.000 0.424 49 Y N 1.203 121.433 120.300 -0.117 0.000 2.570 49 Y HA 0.842 5.392 4.550 0.000 0.000 0.345 49 Y C -0.307 175.540 175.900 -0.088 0.000 1.014 49 Y CA -2.370 55.591 58.100 -0.232 0.000 1.063 49 Y CB 0.811 39.050 38.460 -0.370 0.000 1.272 49 Y HN 0.418 nan 8.280 nan 0.000 0.477 50 F N 1.340 121.325 119.950 0.058 0.000 3.004 50 F HA -0.178 4.349 4.527 0.000 0.000 0.264 50 F C 1.319 177.088 175.800 -0.053 0.000 0.979 50 F CA 1.320 59.291 58.000 -0.049 0.000 0.896 50 F CB -1.714 37.258 39.000 -0.047 0.000 0.813 50 F HN 1.237 nan 8.300 nan 0.000 0.804 51 A N -1.636 121.234 122.820 0.083 0.000 2.617 51 A HA -0.375 3.945 4.320 0.000 0.000 0.236 51 A C 1.755 179.455 177.584 0.194 0.000 0.551 51 A CA 2.599 54.725 52.037 0.149 0.000 1.144 51 A CB -1.900 17.284 19.000 0.306 0.000 1.384 51 A HN 1.792 nan 8.150 nan 0.000 0.694 52 S N -2.123 113.630 115.700 0.089 0.000 2.817 52 S HA 0.580 5.050 4.470 0.000 0.000 0.262 52 S C -0.114 174.444 174.600 -0.070 0.000 1.051 52 S CA 0.417 58.642 58.200 0.041 0.000 1.185 52 S CB 0.042 63.279 63.200 0.061 0.000 1.152 52 S HN 0.748 nan 8.310 nan 0.000 0.653 53 I N 3.139 123.580 120.570 -0.215 0.000 2.291 53 I HA 0.412 4.582 4.170 0.000 0.000 0.290 53 I C 0.416 176.274 176.117 -0.431 0.000 1.050 53 I CA -0.608 60.450 61.300 -0.402 0.000 1.245 53 I CB 0.788 38.336 38.000 -0.753 0.000 1.405 53 I HN 0.202 nan 8.210 nan 0.000 0.478 54 R N 4.123 124.509 120.500 -0.189 0.000 2.442 54 R HA 0.130 4.470 4.340 0.000 0.000 0.291 54 R C 0.119 176.410 176.300 -0.015 0.000 1.069 54 R CA -0.429 55.621 56.100 -0.082 0.000 1.022 54 R CB 0.533 30.824 30.300 -0.015 0.000 0.976 54 R HN 0.540 nan 8.270 nan 0.000 0.443 55 E N 2.505 122.742 120.200 0.062 0.000 2.392 55 E HA -0.013 4.337 4.350 0.000 0.000 0.264 55 E C -0.716 175.933 176.600 0.083 0.000 1.024 55 E CA 0.039 56.535 56.400 0.161 0.000 0.903 55 E CB 0.775 30.535 29.700 0.101 0.000 0.963 55 E HN 0.576 nan 8.360 nan 0.000 0.432 56 S N 2.986 118.741 115.700 0.092 0.000 2.552 56 S HA 0.337 4.807 4.470 0.000 0.000 0.289 56 S C 1.233 175.852 174.600 0.031 0.000 1.304 56 S CA 0.084 58.317 58.200 0.054 0.000 1.063 56 S CB 0.531 63.760 63.200 0.048 0.000 0.848 56 S HN 1.297 nan 8.310 nan 0.000 0.499 57 G N 1.440 110.256 108.800 0.027 0.000 2.241 57 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 57 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 57 G C 0.097 175.009 174.900 0.019 0.000 0.998 57 G CA -0.061 45.051 45.100 0.020 0.000 0.621 57 G HN 1.282 nan 8.290 nan 0.000 0.519 58 V N 3.126 123.049 119.914 0.015 0.000 2.555 58 V HA 0.411 4.531 4.120 0.000 0.000 0.286 58 V C -1.283 174.867 176.094 0.094 0.000 1.044 58 V CA -1.117 61.190 62.300 0.011 0.000 1.026 58 V CB 1.144 32.937 31.823 -0.050 0.000 0.981 58 V HN 0.172 nan 8.190 nan 0.000 0.480 59 P HA 0.039 nan 4.420 nan 0.000 0.266 59 P C 0.213 177.633 177.300 0.200 0.000 1.195 59 P CA -0.063 63.157 63.100 0.200 0.000 0.768 59 P CB 0.393 32.257 31.700 0.273 0.000 0.838 60 D N 3.031 123.484 120.400 0.088 0.000 2.371 60 D HA -0.154 4.486 4.640 0.000 0.000 0.221 60 D C 1.300 177.600 176.300 -0.000 0.000 0.986 60 D CA 0.657 54.687 54.000 0.049 0.000 0.899 60 D CB -0.480 40.331 40.800 0.017 0.000 0.902 60 D HN 0.457 nan 8.370 nan 0.000 0.530 61 R N -0.293 120.175 120.500 -0.053 0.000 2.237 61 R HA 0.002 4.342 4.340 0.000 0.000 0.219 61 R C -0.031 176.070 176.300 -0.332 0.000 1.080 61 R CA 0.198 56.170 56.100 -0.214 0.000 0.995 61 R CB -0.693 29.422 30.300 -0.309 0.000 0.875 61 R HN 0.058 nan 8.270 nan 0.000 0.462 62 F N 1.909 121.811 119.950 -0.081 0.000 2.424 62 F HA 0.409 4.936 4.527 0.000 0.000 0.356 62 F C 0.141 175.868 175.800 -0.121 0.000 1.110 62 F CA -0.660 57.270 58.000 -0.117 0.000 1.161 62 F CB 1.027 39.973 39.000 -0.090 0.000 1.115 62 F HN -0.123 nan 8.300 nan 0.000 0.507 63 I N 2.978 123.535 120.570 -0.022 0.000 2.478 63 I HA 0.431 4.601 4.170 0.000 0.000 0.287 63 I C 0.178 176.236 176.117 -0.098 0.000 1.042 63 I CA -0.619 60.650 61.300 -0.051 0.000 1.067 63 I CB 1.850 39.809 38.000 -0.069 0.000 1.233 63 I HN 0.641 nan 8.210 nan 0.000 0.431 64 G N 3.604 112.372 108.800 -0.054 0.000 2.367 64 G HA2 0.744 4.704 3.960 0.000 0.000 0.314 64 G HA3 0.744 4.704 3.960 0.000 0.000 0.314 64 G C -0.524 174.420 174.900 0.074 0.000 1.130 64 G CA -0.223 44.871 45.100 -0.010 0.000 0.864 64 G HN 0.682 nan 8.290 nan 0.000 0.486 65 S N -0.400 115.390 115.700 0.151 0.000 2.672 65 S HA 0.934 5.404 4.470 0.000 0.000 0.271 65 S C -0.048 174.682 174.600 0.217 0.000 1.171 65 S CA -0.023 58.262 58.200 0.141 0.000 0.817 65 S CB 1.481 64.711 63.200 0.049 0.000 1.150 65 S HN 2.575 nan 8.310 nan 0.000 0.478 66 G N -0.084 108.769 108.800 0.089 0.000 2.541 66 G HA2 0.448 4.408 3.960 0.000 0.000 0.686 66 G HA3 0.448 4.408 3.960 0.000 0.000 0.686 66 G C -0.503 174.282 174.900 -0.192 0.000 1.286 66 G CA 0.155 45.200 45.100 -0.092 0.000 0.894 66 G HN 2.437 nan 8.290 nan 0.000 0.575 67 S N -1.417 113.942 115.700 -0.568 0.000 2.595 67 S HA 0.943 5.413 4.470 0.000 0.000 0.270 67 S C 1.166 175.445 174.600 -0.535 0.000 1.145 67 S CA 0.679 58.632 58.200 -0.411 0.000 0.825 67 S CB 1.238 64.381 63.200 -0.096 0.000 1.107 67 S HN 3.120 nan 8.310 nan 0.000 0.461 68 G N 1.579 110.262 108.800 -0.195 0.000 2.889 68 G HA2 -0.367 3.593 3.960 0.000 0.000 0.308 68 G HA3 -0.367 3.593 3.960 0.000 0.000 0.308 68 G C 1.006 175.838 174.900 -0.113 0.000 1.248 68 G CA 1.705 46.727 45.100 -0.131 0.000 0.982 68 G HN 2.300 nan 8.290 nan 0.000 0.571 69 T N -1.813 112.627 114.554 -0.190 0.000 2.985 69 T HA 0.467 4.817 4.350 0.000 0.000 0.254 69 T C 0.222 174.858 174.700 -0.108 0.000 1.021 69 T CA 1.201 63.263 62.100 -0.064 0.000 0.957 69 T CB 0.472 69.315 68.868 -0.043 0.000 1.047 69 T HN 0.495 nan 8.240 nan 0.000 0.511 70 D N 0.572 120.736 120.400 -0.393 0.000 2.481 70 D HA 0.603 5.243 4.640 0.000 0.000 0.246 70 D C -1.329 174.659 176.300 -0.521 0.000 1.109 70 D CA -0.378 53.462 54.000 -0.267 0.000 0.845 70 D CB 1.206 41.916 40.800 -0.150 0.000 1.160 70 D HN 0.218 nan 8.370 nan 0.000 0.534 71 F N 0.497 120.522 119.950 0.125 0.000 2.593 71 F HA 0.691 5.218 4.527 0.000 0.000 0.320 71 F C 0.341 176.333 175.800 0.319 0.000 1.060 71 F CA -0.698 57.434 58.000 0.220 0.000 0.940 71 F CB 2.434 41.580 39.000 0.244 0.000 1.268 71 F HN 0.011 nan 8.300 nan 0.000 0.475 72 T N 2.529 117.374 114.554 0.485 0.000 2.952 72 T HA 0.517 4.867 4.350 0.000 0.000 0.305 72 T C -1.827 172.813 174.700 -0.101 0.000 1.064 72 T CA -0.464 61.755 62.100 0.199 0.000 1.008 72 T CB 1.841 70.745 68.868 0.060 0.000 1.078 72 T HN 0.430 nan 8.240 nan 0.000 0.459 73 L N 3.109 123.970 121.223 -0.605 0.000 2.305 73 L HA 0.708 5.048 4.340 0.000 0.000 0.284 73 L C -0.426 176.152 176.870 -0.487 0.000 1.013 73 L CA 0.161 54.464 54.840 -0.894 0.000 0.819 73 L CB 1.453 42.482 42.059 -1.717 0.000 1.227 73 L HN 0.639 nan 8.230 nan 0.000 0.417 74 T N 6.240 120.596 114.554 -0.329 0.000 2.823 74 T HA 0.601 4.951 4.350 0.000 0.000 0.279 74 T C -0.148 174.373 174.700 -0.299 0.000 0.998 74 T CA -0.182 61.762 62.100 -0.259 0.000 0.994 74 T CB 1.038 69.799 68.868 -0.177 0.000 0.960 74 T HN 0.419 nan 8.240 nan 0.000 0.448 75 I N 2.453 122.816 120.570 -0.344 0.000 2.354 75 I HA 0.218 4.388 4.170 0.000 0.000 0.286 75 I C 1.210 177.138 176.117 -0.315 0.000 1.007 75 I CA -0.463 60.560 61.300 -0.462 0.000 1.167 75 I CB 1.609 39.268 38.000 -0.568 0.000 1.320 75 I HN 0.620 nan 8.210 nan 0.000 0.458 76 S N 2.914 118.448 115.700 -0.277 0.000 2.382 76 S HA -0.118 4.352 4.470 0.000 0.000 0.228 76 S C 0.928 175.431 174.600 -0.162 0.000 1.027 76 S CA 1.135 59.227 58.200 -0.179 0.000 0.991 76 S CB -0.001 63.113 63.200 -0.145 0.000 0.823 76 S HN 0.701 nan 8.310 nan 0.000 0.469 77 S N 0.850 116.437 115.700 -0.188 0.000 2.721 77 S HA 0.390 4.860 4.470 0.000 0.000 0.264 77 S C -0.742 173.757 174.600 -0.167 0.000 1.161 77 S CA -0.578 57.534 58.200 -0.146 0.000 1.113 77 S CB 1.122 64.256 63.200 -0.111 0.000 1.079 77 S HN 0.104 nan 8.310 nan 0.000 0.479 78 V N 5.478 125.301 119.914 -0.153 0.000 2.655 78 V HA 0.383 4.503 4.120 0.000 0.000 0.300 78 V C -0.418 175.622 176.094 -0.090 0.000 1.044 78 V CA 0.601 62.815 62.300 -0.142 0.000 1.095 78 V CB 1.227 32.984 31.823 -0.109 0.000 0.952 78 V HN 0.858 nan 8.190 nan 0.000 0.485 79 Q N 4.253 124.012 119.800 -0.067 0.000 2.297 79 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 79 Q C 1.018 177.013 176.000 -0.007 0.000 1.045 79 Q CA 0.019 55.802 55.803 -0.033 0.000 0.861 79 Q CB 1.777 30.505 28.738 -0.016 0.000 1.344 79 Q HN 0.842 nan 8.270 nan 0.000 0.452 80 A N 1.613 124.423 122.820 -0.015 0.000 1.927 80 A HA -0.280 4.040 4.320 0.000 0.000 0.220 80 A C 1.591 179.181 177.584 0.010 0.000 1.185 80 A CA 2.358 54.385 52.037 -0.017 0.000 0.639 80 A CB -0.504 18.476 19.000 -0.035 0.000 0.820 80 A HN 0.839 nan 8.150 nan 0.000 0.451 81 E N -0.500 119.716 120.200 0.026 0.000 2.478 81 E HA -0.127 4.223 4.350 0.000 0.000 0.198 81 E C 0.314 176.973 176.600 0.098 0.000 1.046 81 E CA 0.943 57.372 56.400 0.047 0.000 0.870 81 E CB -0.239 29.490 29.700 0.048 0.000 0.818 81 E HN 0.466 nan 8.360 nan 0.000 0.527 82 D N 0.884 121.363 120.400 0.131 0.000 2.363 82 D HA -0.003 4.637 4.640 0.000 0.000 0.226 82 D C 0.374 176.830 176.300 0.261 0.000 1.020 82 D CA 0.102 54.255 54.000 0.254 0.000 0.892 82 D CB -0.091 40.845 40.800 0.228 0.000 0.900 82 D HN 0.234 nan 8.370 nan 0.000 0.531 83 L N 0.913 122.221 121.223 0.143 0.000 2.615 83 L HA 0.245 4.585 4.340 0.000 0.000 0.271 83 L C -0.106 176.815 176.870 0.084 0.000 1.183 83 L CA 0.401 55.311 54.840 0.118 0.000 0.933 83 L CB -0.111 41.978 42.059 0.050 0.000 1.199 83 L HN 0.036 nan 8.230 nan 0.000 0.487 84 A N 3.937 126.808 122.820 0.085 0.000 2.490 84 A HA 0.424 4.744 4.320 0.000 0.000 0.292 84 A C -1.715 175.819 177.584 -0.083 0.000 1.047 84 A CA -0.863 51.117 52.037 -0.095 0.000 0.632 84 A CB 0.482 19.259 19.000 -0.371 0.000 1.323 84 A HN 0.576 nan 8.150 nan 0.000 0.448 85 D N 0.357 120.684 120.400 -0.121 0.000 2.210 85 D HA 0.551 5.191 4.640 0.000 0.000 0.249 85 D C -1.368 174.845 176.300 -0.145 0.000 1.078 85 D CA 0.787 54.797 54.000 0.016 0.000 0.875 85 D CB 0.968 41.832 40.800 0.106 0.000 1.175 85 D HN 0.367 nan 8.370 nan 0.000 0.440 86 Y N 1.558 122.006 120.300 0.246 0.000 2.352 86 Y HA 0.413 4.963 4.550 0.000 0.000 0.339 86 Y C 0.009 176.161 175.900 0.419 0.000 0.992 86 Y CA -1.087 57.169 58.100 0.259 0.000 1.100 86 Y CB 1.188 39.782 38.460 0.222 0.000 1.192 86 Y HN 0.213 nan 8.280 nan 0.000 0.458 87 F N 0.874 121.112 119.950 0.480 0.000 2.613 87 F HA 0.797 5.324 4.527 0.000 0.000 0.310 87 F C -0.917 175.098 175.800 0.359 0.000 1.085 87 F CA -1.961 56.275 58.000 0.394 0.000 0.945 87 F CB 0.379 39.534 39.000 0.259 0.000 1.298 87 F HN 0.541 nan 8.300 nan 0.000 0.455 88 c N 2.482 121.237 118.600 0.259 0.000 2.365 88 c HA 0.912 5.482 4.570 0.000 0.000 0.349 88 c C -0.602 173.561 174.090 0.122 0.000 1.191 88 c CA -0.894 55.277 56.329 -0.262 0.000 2.114 88 c CB 0.888 42.828 42.510 -0.951 0.000 2.367 88 c HN 1.108 nan 8.230 nan 0.000 0.530 89 L N 2.635 123.823 121.223 -0.059 0.000 2.409 89 L HA 0.621 4.961 4.340 0.000 0.000 0.272 89 L C -0.536 176.171 176.870 -0.271 0.000 0.980 89 L CA -0.211 54.536 54.840 -0.154 0.000 0.826 89 L CB 1.897 43.960 42.059 0.007 0.000 1.268 89 L HN 0.982 nan 8.230 nan 0.000 0.407 90 Q N 2.083 121.695 119.800 -0.312 0.000 2.256 90 Q HA 0.525 4.865 4.340 0.000 0.000 0.257 90 Q C -0.743 175.015 176.000 -0.405 0.000 0.936 90 Q CA 0.154 55.773 55.803 -0.306 0.000 0.903 90 Q CB 1.196 29.810 28.738 -0.208 0.000 1.263 90 Q HN 0.799 nan 8.270 nan 0.000 0.440 91 H N 0.369 119.087 119.070 -0.588 0.000 2.637 91 H HA 0.232 4.788 4.556 0.000 0.000 0.245 91 H C -0.189 174.957 175.328 -0.304 0.000 1.190 91 H CA -0.642 54.695 56.048 -1.185 0.000 0.934 91 H CB -0.194 28.366 29.762 -2.004 0.000 1.950 91 H HN 0.702 nan 8.280 nan 0.000 0.614 92 Y N 1.539 121.629 120.300 -0.351 0.000 2.163 92 Y HA 0.093 4.643 4.550 0.000 0.000 0.288 92 Y C -0.175 175.645 175.900 -0.134 0.000 1.136 92 Y CA 0.928 58.849 58.100 -0.299 0.000 1.147 92 Y CB 0.390 38.708 38.460 -0.236 0.000 0.987 92 Y HN 0.272 nan 8.280 nan 0.000 0.509 93 N N -0.807 117.926 118.700 0.055 0.000 2.284 93 N HA 0.204 4.944 4.740 0.000 0.000 0.289 93 N C -1.161 174.500 175.510 0.251 0.000 1.179 93 N CA 0.000 53.092 53.050 0.069 0.000 0.774 93 N CB 1.758 40.300 38.487 0.092 0.000 1.548 93 N HN 0.069 nan 8.380 nan 0.000 0.473 94 T N -1.103 113.575 114.554 0.206 0.000 2.910 94 T HA 0.508 4.858 4.350 0.000 0.000 0.293 94 T C -2.186 172.584 174.700 0.116 0.000 1.015 94 T CA -1.062 61.148 62.100 0.184 0.000 1.094 94 T CB 0.688 69.585 68.868 0.048 0.000 0.968 94 T HN 0.272 nan 8.240 nan 0.000 0.521 95 P HA 0.188 nan 4.420 nan 0.000 0.275 95 P C -0.634 176.816 177.300 0.250 0.000 1.228 95 P CA -0.682 62.485 63.100 0.112 0.000 0.786 95 P CB 0.464 32.207 31.700 0.071 0.000 0.927 96 W N 1.901 123.187 121.300 -0.024 0.000 2.193 96 W HA 0.247 4.907 4.660 0.000 0.000 0.338 96 W C 0.948 177.374 176.519 -0.154 0.000 1.310 96 W CA 0.209 57.502 57.345 -0.087 0.000 1.243 96 W CB -0.443 28.948 29.460 -0.115 0.000 1.165 96 W HN 0.356 nan 8.180 nan 0.000 0.566 97 T N 0.150 114.681 114.554 -0.037 0.000 2.906 97 T HA 0.784 5.134 4.350 0.000 0.000 0.295 97 T C -1.066 173.480 174.700 -0.257 0.000 1.075 97 T CA -0.878 61.181 62.100 -0.069 0.000 1.005 97 T CB 1.641 70.533 68.868 0.040 0.000 1.136 97 T HN 0.045 nan 8.240 nan 0.000 0.498 98 F N 0.174 120.155 119.950 0.052 0.000 2.538 98 F HA 0.693 5.220 4.527 0.000 0.000 0.325 98 F C 1.227 177.050 175.800 0.038 0.000 1.066 98 F CA -0.630 57.396 58.000 0.044 0.000 0.946 98 F CB 1.741 40.709 39.000 -0.053 0.000 1.199 98 F HN 1.019 nan 8.300 nan 0.000 0.473 99 G N 0.164 109.122 108.800 0.265 0.000 2.634 99 G HA2 0.364 4.324 3.960 0.000 0.000 0.255 99 G HA3 0.364 4.324 3.960 0.000 0.000 0.255 99 G C 0.956 175.973 174.900 0.195 0.000 1.205 99 G CA -0.210 45.007 45.100 0.196 0.000 0.884 99 G HN 0.945 nan 8.290 nan 0.000 0.549 100 G N -1.169 107.724 108.800 0.154 0.000 2.650 100 G HA2 0.470 4.430 3.960 0.000 0.000 0.214 100 G HA3 0.470 4.430 3.960 0.000 0.000 0.214 100 G C 0.981 175.965 174.900 0.140 0.000 1.136 100 G CA 0.935 46.104 45.100 0.116 0.000 0.789 100 G HN 1.978 nan 8.290 nan 0.000 0.536 101 G N -1.914 107.024 108.800 0.230 0.000 2.675 101 G HA2 0.157 4.117 3.960 0.000 0.000 0.686 101 G HA3 0.157 4.117 3.960 0.000 0.000 0.686 101 G C -0.630 174.433 174.900 0.272 0.000 1.215 101 G CA -0.383 44.894 45.100 0.294 0.000 0.777 101 G HN 0.566 nan 8.290 nan 0.000 0.638 102 T N 1.654 116.407 114.554 0.332 0.000 2.809 102 T HA 0.531 4.881 4.350 0.000 0.000 0.284 102 T C 0.179 175.058 174.700 0.298 0.000 0.992 102 T CA -0.569 61.701 62.100 0.284 0.000 0.957 102 T CB 1.572 70.613 68.868 0.288 0.000 0.942 102 T HN 0.700 nan 8.240 nan 0.000 0.439 103 K N 3.647 124.178 120.400 0.218 0.000 2.262 103 K HA 0.445 4.765 4.320 0.000 0.000 0.282 103 K C -0.832 175.892 176.600 0.206 0.000 1.066 103 K CA -0.770 55.638 56.287 0.201 0.000 0.901 103 K CB 0.456 33.043 32.500 0.144 0.000 1.089 103 K HN 0.324 nan 8.250 nan 0.000 0.476 104 L N 4.861 126.240 121.223 0.261 0.000 2.257 104 L HA 0.304 4.644 4.340 0.000 0.000 0.290 104 L C -0.908 176.066 176.870 0.174 0.000 1.044 104 L CA 0.258 55.232 54.840 0.223 0.000 0.810 104 L CB 0.969 43.215 42.059 0.311 0.000 1.193 104 L HN 0.660 nan 8.230 nan 0.000 0.425 105 E N 5.177 125.461 120.200 0.139 0.000 2.222 105 E HA 0.496 4.846 4.350 0.000 0.000 0.267 105 E C -0.980 175.685 176.600 0.109 0.000 0.963 105 E CA -0.943 55.537 56.400 0.133 0.000 0.837 105 E CB 2.158 31.956 29.700 0.162 0.000 1.183 105 E HN 0.385 nan 8.360 nan 0.000 0.403 106 I N 2.145 122.770 120.570 0.091 0.000 2.354 106 I HA 0.251 4.421 4.170 0.000 0.000 0.292 106 I C -0.031 176.112 176.117 0.043 0.000 0.989 106 I CA -0.690 60.633 61.300 0.038 0.000 1.188 106 I CB 1.132 39.122 38.000 -0.017 0.000 1.342 106 I HN 0.354 nan 8.210 nan 0.000 0.457 107 K N 6.594 127.006 120.400 0.021 0.000 2.174 107 K HA 0.630 4.950 4.320 0.000 0.000 0.275 107 K C -0.080 176.388 176.600 -0.220 0.000 1.015 107 K CA -0.491 55.795 56.287 -0.002 0.000 0.933 107 K CB 1.571 34.113 32.500 0.070 0.000 1.025 107 K HN 0.651 nan 8.250 nan 0.000 0.463 108 R N -1.072 119.109 120.500 -0.531 0.000 2.870 108 R HA 0.372 4.712 4.340 0.000 0.000 0.262 108 R C -0.833 175.252 176.300 -0.359 0.000 1.112 108 R CA -1.064 54.756 56.100 -0.468 0.000 0.976 108 R CB 0.250 30.224 30.300 -0.545 0.000 1.261 108 R HN 0.599 nan 8.270 nan 0.000 0.453 109 T N -1.067 113.382 114.554 -0.176 0.000 2.813 109 T HA 0.283 4.633 4.350 0.000 0.000 0.297 109 T C 0.627 175.391 174.700 0.107 0.000 1.036 109 T CA -0.782 61.311 62.100 -0.012 0.000 1.044 109 T CB 0.875 69.747 68.868 0.006 0.000 0.993 109 T HN 0.312 nan 8.240 nan 0.000 0.535 110 V N 1.621 121.658 119.914 0.206 0.000 2.694 110 V HA 0.422 4.542 4.120 0.000 0.000 0.306 110 V C 0.746 176.994 176.094 0.257 0.000 1.054 110 V CA 0.339 62.823 62.300 0.307 0.000 1.161 110 V CB -0.038 31.922 31.823 0.227 0.000 0.916 110 V HN 1.245 nan 8.190 nan 0.000 0.490 111 A N 4.668 127.694 122.820 0.342 0.000 2.359 111 A HA 0.832 5.152 4.320 0.000 0.000 0.303 111 A C -0.094 177.630 177.584 0.233 0.000 1.066 111 A CA -0.214 51.968 52.037 0.242 0.000 0.730 111 A CB 1.367 20.490 19.000 0.206 0.000 1.211 111 A HN 1.296 nan 8.150 nan 0.000 0.439 112 A N 4.139 127.045 122.820 0.143 0.000 2.388 112 A HA 0.730 5.050 4.320 0.000 0.000 0.257 112 A C -2.303 175.279 177.584 -0.003 0.000 1.095 112 A CA -1.374 50.693 52.037 0.050 0.000 0.791 112 A CB -0.222 18.812 19.000 0.056 0.000 1.029 112 A HN 0.597 nan 8.150 nan 0.000 0.489 113 P HA 0.196 nan 4.420 nan 0.000 0.275 113 P C -0.451 176.805 177.300 -0.073 0.000 1.228 113 P CA -0.103 62.950 63.100 -0.078 0.000 0.786 113 P CB 0.999 32.471 31.700 -0.379 0.000 0.927 114 S N 0.959 116.660 115.700 0.002 0.000 2.537 114 S HA 0.369 4.839 4.470 0.000 0.000 0.275 114 S C 0.115 174.554 174.600 -0.268 0.000 1.272 114 S CA -0.536 57.582 58.200 -0.137 0.000 1.050 114 S CB 0.597 63.806 63.200 0.015 0.000 0.961 114 S HN 0.211 nan 8.310 nan 0.000 0.496 115 V N 4.069 123.642 119.914 -0.569 0.000 2.555 115 V HA 0.640 4.760 4.120 0.000 0.000 0.302 115 V C -1.009 174.629 176.094 -0.759 0.000 1.038 115 V CA -0.605 61.428 62.300 -0.446 0.000 0.887 115 V CB 0.978 32.625 31.823 -0.293 0.000 0.991 115 V HN 0.780 nan 8.190 nan 0.000 0.434 116 F N 3.790 123.662 119.950 -0.131 0.000 2.588 116 F HA 0.690 5.217 4.527 0.000 0.000 0.310 116 F C -0.307 175.293 175.800 -0.333 0.000 1.082 116 F CA -0.632 57.214 58.000 -0.258 0.000 0.929 116 F CB 2.028 40.839 39.000 -0.316 0.000 1.254 116 F HN 0.320 nan 8.300 nan 0.000 0.455 117 I N 1.960 122.392 120.570 -0.230 0.000 2.608 117 I HA 0.598 4.768 4.170 0.000 0.000 0.295 117 I C -1.789 174.138 176.117 -0.318 0.000 1.049 117 I CA -0.756 60.475 61.300 -0.115 0.000 1.063 117 I CB 1.642 39.736 38.000 0.157 0.000 1.248 117 I HN 0.450 nan 8.210 nan 0.000 0.424 118 F N 6.997 127.075 119.950 0.213 0.000 2.507 118 F HA 0.538 5.065 4.527 0.000 0.000 0.328 118 F C -2.280 173.470 175.800 -0.082 0.000 1.136 118 F CA -2.312 55.711 58.000 0.038 0.000 0.930 118 F CB 1.238 40.260 39.000 0.037 0.000 1.166 118 F HN 0.228 nan 8.300 nan 0.000 0.436 119 P HA 0.165 nan 4.420 nan 0.000 0.272 119 P C -2.483 174.694 177.300 -0.205 0.000 1.230 119 P CA -1.110 61.643 63.100 -0.577 0.000 0.788 119 P CB -0.087 31.058 31.700 -0.924 0.000 0.949 120 P HA 0.028 nan 4.420 nan 0.000 0.272 120 P C -0.281 176.918 177.300 -0.168 0.000 1.223 120 P CA 0.016 62.977 63.100 -0.231 0.000 0.784 120 P CB 0.322 31.766 31.700 -0.427 0.000 0.923 121 S N 0.717 116.339 115.700 -0.129 0.000 2.592 121 S HA 0.093 4.563 4.470 0.000 0.000 0.271 121 S C 0.890 175.444 174.600 -0.077 0.000 1.326 121 S CA -0.408 57.737 58.200 -0.091 0.000 1.024 121 S CB 0.352 63.504 63.200 -0.080 0.000 0.921 121 S HN 0.349 nan 8.310 nan 0.000 0.527 122 D N 1.023 121.395 120.400 -0.047 0.000 2.123 122 D HA -0.158 4.482 4.640 0.000 0.000 0.196 122 D C 1.726 178.007 176.300 -0.032 0.000 0.992 122 D CA 1.670 55.655 54.000 -0.027 0.000 0.833 122 D CB -0.347 40.446 40.800 -0.011 0.000 0.954 122 D HN 0.899 nan 8.370 nan 0.000 0.455 123 E N 0.544 120.721 120.200 -0.038 0.000 2.058 123 E HA -0.246 4.104 4.350 0.000 0.000 0.194 123 E C 2.043 178.616 176.600 -0.045 0.000 0.997 123 E CA 1.111 57.489 56.400 -0.037 0.000 0.801 123 E CB 0.022 29.699 29.700 -0.039 0.000 0.746 123 E HN 0.262 nan 8.360 nan 0.000 0.450 124 Q N 0.200 119.962 119.800 -0.063 0.000 2.079 124 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 124 Q C 2.436 178.391 176.000 -0.074 0.000 0.974 124 Q CA 1.082 56.841 55.803 -0.074 0.000 0.840 124 Q CB -0.014 28.665 28.738 -0.099 0.000 0.898 124 Q HN 0.380 nan 8.270 nan 0.000 0.430 125 L N 0.938 122.113 121.223 -0.080 0.000 2.046 125 L HA -0.225 4.115 4.340 0.000 0.000 0.208 125 L C 2.732 179.588 176.870 -0.023 0.000 1.077 125 L CA 1.629 56.432 54.840 -0.061 0.000 0.747 125 L CB -0.599 41.438 42.059 -0.036 0.000 0.896 125 L HN 0.273 nan 8.230 nan 0.000 0.432 126 K N 0.325 120.714 120.400 -0.018 0.000 2.127 126 K HA -0.268 4.053 4.320 0.000 0.000 0.208 126 K C 2.200 178.793 176.600 -0.012 0.000 1.047 126 K CA 1.985 58.267 56.287 -0.009 0.000 0.927 126 K CB -0.146 32.347 32.500 -0.011 0.000 0.716 126 K HN 0.354 nan 8.250 nan 0.000 0.450 127 S N -1.226 114.461 115.700 -0.022 0.000 2.481 127 S HA 0.047 4.517 4.470 0.000 0.000 0.231 127 S C 1.287 175.876 174.600 -0.019 0.000 0.996 127 S CA 1.024 59.210 58.200 -0.022 0.000 0.942 127 S CB 0.026 63.207 63.200 -0.031 0.000 0.768 127 S HN 0.641 nan 8.310 nan 0.000 0.520 128 G N 0.071 108.859 108.800 -0.019 0.000 2.184 128 G HA2 -0.119 3.841 3.960 0.000 0.000 0.206 128 G HA3 -0.119 3.841 3.960 0.000 0.000 0.206 128 G C 0.140 175.029 174.900 -0.019 0.000 0.995 128 G CA 0.124 45.218 45.100 -0.010 0.000 0.651 128 G HN 1.369 nan 8.290 nan 0.000 0.511 129 T N -2.205 112.322 114.554 -0.044 0.000 2.903 129 T HA 0.881 5.231 4.350 0.000 0.000 0.299 129 T C -0.485 174.134 174.700 -0.135 0.000 1.093 129 T CA 0.142 62.202 62.100 -0.067 0.000 1.002 129 T CB 2.404 71.236 68.868 -0.061 0.000 1.127 129 T HN 1.784 nan 8.240 nan 0.000 0.488 130 A N 1.517 124.223 122.820 -0.190 0.000 2.332 130 A HA 0.722 5.042 4.320 0.000 0.000 0.300 130 A C -0.169 177.242 177.584 -0.289 0.000 1.153 130 A CA -0.793 51.020 52.037 -0.374 0.000 0.764 130 A CB 1.095 19.637 19.000 -0.763 0.000 1.174 130 A HN 0.768 nan 8.150 nan 0.000 0.467 131 S N 1.347 116.901 115.700 -0.243 0.000 2.438 131 S HA 0.510 4.980 4.470 0.000 0.000 0.316 131 S C -0.242 174.271 174.600 -0.145 0.000 1.084 131 S CA -0.451 57.648 58.200 -0.169 0.000 1.107 131 S CB 1.161 64.297 63.200 -0.106 0.000 0.981 131 S HN 0.579 nan 8.310 nan 0.000 0.466 132 V N 4.350 124.183 119.914 -0.136 0.000 2.370 132 V HA 0.462 4.582 4.120 0.000 0.000 0.283 132 V C -0.177 176.028 176.094 0.185 0.000 1.023 132 V CA -0.665 61.648 62.300 0.023 0.000 0.857 132 V CB 1.408 33.215 31.823 -0.026 0.000 0.985 132 V HN 0.633 nan 8.190 nan 0.000 0.443 133 V N 4.066 124.217 119.914 0.396 0.000 2.459 133 V HA 0.417 4.537 4.120 0.000 0.000 0.295 133 V C -0.123 176.342 176.094 0.618 0.000 1.029 133 V CA -0.490 62.108 62.300 0.496 0.000 0.874 133 V CB 1.805 33.858 31.823 0.382 0.000 0.985 133 V HN 1.018 nan 8.190 nan 0.000 0.438 134 c N 7.042 125.976 118.600 0.555 0.000 2.322 134 c HA 0.812 5.382 4.570 0.000 0.000 0.324 134 c C -0.590 173.645 174.090 0.242 0.000 1.284 134 c CA -0.595 55.889 56.329 0.257 0.000 1.606 134 c CB 0.435 42.870 42.510 -0.126 0.000 2.251 134 c HN 0.839 nan 8.230 nan 0.000 0.502 135 L N 6.847 128.214 121.223 0.239 0.000 2.341 135 L HA 0.788 5.128 4.340 0.000 0.000 0.278 135 L C -1.304 175.706 176.870 0.233 0.000 1.005 135 L CA -0.193 54.821 54.840 0.291 0.000 0.818 135 L CB 1.411 43.722 42.059 0.421 0.000 1.259 135 L HN 0.587 nan 8.230 nan 0.000 0.418 136 L N 5.029 126.368 121.223 0.193 0.000 2.298 136 L HA 0.531 4.871 4.340 0.000 0.000 0.284 136 L C -0.399 176.680 176.870 0.347 0.000 1.013 136 L CA -0.122 54.792 54.840 0.124 0.000 0.824 136 L CB 1.143 43.105 42.059 -0.160 0.000 1.221 136 L HN 0.625 nan 8.230 nan 0.000 0.418 137 N N 2.834 121.746 118.700 0.354 0.000 2.392 137 N HA 0.392 5.132 4.740 0.000 0.000 0.283 137 N C -0.740 174.969 175.510 0.331 0.000 1.003 137 N CA -0.272 52.992 53.050 0.357 0.000 0.892 137 N CB 0.704 39.417 38.487 0.377 0.000 1.193 137 N HN 0.409 nan 8.380 nan 0.000 0.487 138 N N 1.592 120.444 118.700 0.253 0.000 2.681 138 N HA -0.212 4.528 4.740 0.000 0.000 0.259 138 N C -1.423 174.209 175.510 0.203 0.000 1.066 138 N CA 0.877 54.015 53.050 0.148 0.000 0.717 138 N CB -1.593 36.966 38.487 0.120 0.000 0.885 138 N HN 0.489 nan 8.380 nan 0.000 0.547 139 F N -1.477 118.529 119.950 0.093 0.000 2.598 139 F HA 0.859 5.386 4.527 0.000 0.000 0.327 139 F C -0.460 175.507 175.800 0.279 0.000 1.057 139 F CA -1.413 56.618 58.000 0.052 0.000 0.957 139 F CB 1.425 40.283 39.000 -0.236 0.000 1.278 139 F HN 0.040 nan 8.300 nan 0.000 0.484 140 Y N 1.951 122.448 120.300 0.328 0.000 2.480 140 Y HA 0.524 5.074 4.550 0.000 0.000 0.329 140 Y C -3.001 173.189 175.900 0.483 0.000 1.127 140 Y CA -2.176 56.138 58.100 0.355 0.000 1.037 140 Y CB 2.465 41.046 38.460 0.202 0.000 1.320 140 Y HN 0.541 nan 8.280 nan 0.000 0.446 141 P HA 0.193 nan 4.420 nan 0.000 0.293 141 P C 0.118 177.335 177.300 -0.138 0.000 1.304 141 P CA -0.183 62.438 63.100 -0.799 0.000 0.767 141 P CB 1.125 32.458 31.700 -0.611 0.000 1.247 142 R N -0.135 120.102 120.500 -0.440 0.000 2.148 142 R HA -0.096 4.244 4.340 0.000 0.000 0.227 142 R C -0.083 176.260 176.300 0.071 0.000 1.103 142 R CA 1.007 56.879 56.100 -0.380 0.000 0.983 142 R CB -0.447 29.340 30.300 -0.854 0.000 0.874 142 R HN 0.381 nan 8.270 nan 0.000 0.451 143 E N 0.891 121.078 120.200 -0.021 0.000 2.498 143 E HA 0.145 4.495 4.350 0.000 0.000 0.252 143 E C -0.886 175.757 176.600 0.072 0.000 1.025 143 E CA 0.760 57.154 56.400 -0.010 0.000 0.938 143 E CB 1.102 30.749 29.700 -0.088 0.000 0.947 143 E HN 0.426 nan 8.360 nan 0.000 0.478 144 A N 3.247 126.099 122.820 0.054 0.000 2.574 144 A HA 0.645 4.965 4.320 0.000 0.000 0.297 144 A C -1.219 176.344 177.584 -0.035 0.000 1.062 144 A CA -0.950 51.093 52.037 0.011 0.000 0.686 144 A CB 1.508 20.448 19.000 -0.099 0.000 1.285 144 A HN 0.287 nan 8.150 nan 0.000 0.403 145 K N 1.058 121.421 120.400 -0.060 0.000 2.358 145 K HA 0.653 4.973 4.320 0.000 0.000 0.260 145 K C -1.696 174.848 176.600 -0.093 0.000 0.956 145 K CA -0.286 55.965 56.287 -0.060 0.000 0.834 145 K CB 1.416 33.884 32.500 -0.053 0.000 1.102 145 K HN 0.538 nan 8.250 nan 0.000 0.431 146 V N 5.226 125.087 119.914 -0.088 0.000 2.409 146 V HA 0.447 4.567 4.120 0.000 0.000 0.291 146 V C -0.637 175.376 176.094 -0.136 0.000 1.020 146 V CA -0.728 61.480 62.300 -0.152 0.000 0.848 146 V CB 1.484 33.214 31.823 -0.155 0.000 0.990 146 V HN 0.744 nan 8.190 nan 0.000 0.430 147 Q N 3.020 122.705 119.800 -0.191 0.000 2.353 147 Q HA 0.448 4.788 4.340 0.000 0.000 0.268 147 Q C -1.593 174.291 176.000 -0.194 0.000 1.045 147 Q CA -0.535 55.203 55.803 -0.110 0.000 0.811 147 Q CB 2.851 31.554 28.738 -0.058 0.000 1.305 147 Q HN 0.717 nan 8.270 nan 0.000 0.447 148 W N 2.271 123.570 121.300 -0.002 0.000 2.390 148 W HA 0.375 5.035 4.660 0.000 0.000 0.312 148 W C -0.081 176.416 176.519 -0.035 0.000 1.123 148 W CA -0.334 57.011 57.345 0.001 0.000 1.202 148 W CB 1.075 30.554 29.460 0.031 0.000 1.251 148 W HN 0.217 nan 8.180 nan 0.000 0.511 149 K N 2.525 123.027 120.400 0.170 0.000 2.345 149 K HA 0.636 4.956 4.320 0.000 0.000 0.255 149 K C -1.265 175.314 176.600 -0.035 0.000 0.934 149 K CA -0.971 55.337 56.287 0.034 0.000 0.801 149 K CB 2.363 34.846 32.500 -0.028 0.000 1.137 149 K HN 0.131 nan 8.250 nan 0.000 0.424 150 V N 3.088 122.902 119.914 -0.167 0.000 2.444 150 V HA 0.109 4.229 4.120 0.000 0.000 0.294 150 V C -0.428 175.442 176.094 -0.375 0.000 1.022 150 V CA -0.734 61.312 62.300 -0.422 0.000 0.850 150 V CB 1.459 32.926 31.823 -0.594 0.000 0.992 150 V HN 0.868 nan 8.190 nan 0.000 0.426 151 D N 4.799 124.993 120.400 -0.344 0.000 2.701 151 D HA -0.207 4.434 4.640 0.000 0.000 0.235 151 D C 0.937 177.156 176.300 -0.135 0.000 1.155 151 D CA 1.284 55.168 54.000 -0.194 0.000 0.649 151 D CB -0.696 40.030 40.800 -0.123 0.000 1.050 151 D HN 0.866 nan 8.370 nan 0.000 0.425 152 N N -3.421 115.203 118.700 -0.128 0.000 2.936 152 N HA -0.218 4.522 4.740 0.000 0.000 0.236 152 N C 0.171 175.636 175.510 -0.075 0.000 0.930 152 N CA 1.415 54.414 53.050 -0.086 0.000 0.966 152 N CB -1.366 37.082 38.487 -0.065 0.000 1.090 152 N HN 0.587 nan 8.380 nan 0.000 0.592 153 A N 0.699 123.461 122.820 -0.097 0.000 2.260 153 A HA 0.585 4.905 4.320 0.000 0.000 0.308 153 A C 0.392 177.941 177.584 -0.058 0.000 1.254 153 A CA -0.493 51.498 52.037 -0.077 0.000 0.874 153 A CB 0.623 19.566 19.000 -0.094 0.000 1.153 153 A HN 0.246 nan 8.150 nan 0.000 0.527 154 L N 2.616 123.822 121.223 -0.028 0.000 2.559 154 L HA 0.111 4.451 4.340 0.000 0.000 0.274 154 L C 0.165 177.042 176.870 0.012 0.000 1.205 154 L CA 0.821 55.662 54.840 0.002 0.000 0.907 154 L CB 0.151 42.211 42.059 0.002 0.000 1.153 154 L HN 0.675 nan 8.230 nan 0.000 0.490 155 Q N 3.369 123.203 119.800 0.056 0.000 2.230 155 Q HA 0.572 4.912 4.340 0.000 0.000 0.248 155 Q C -0.472 175.570 176.000 0.071 0.000 0.915 155 Q CA -0.212 55.625 55.803 0.057 0.000 0.900 155 Q CB 1.640 30.435 28.738 0.095 0.000 1.229 155 Q HN 0.796 nan 8.270 nan 0.000 0.439 156 S N -1.816 113.911 115.700 0.044 0.000 2.536 156 S HA 0.697 5.167 4.470 0.000 0.000 0.271 156 S C 0.401 175.020 174.600 0.031 0.000 1.134 156 S CA -0.106 58.122 58.200 0.047 0.000 0.897 156 S CB 1.808 65.028 63.200 0.034 0.000 1.094 156 S HN 0.925 nan 8.310 nan 0.000 0.473 157 G N 2.259 111.080 108.800 0.035 0.000 2.175 157 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 157 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 157 G C 0.038 174.943 174.900 0.008 0.000 0.982 157 G CA 0.294 45.407 45.100 0.022 0.000 0.641 157 G HN 1.409 nan 8.290 nan 0.000 0.527 158 N N -0.025 118.672 118.700 -0.006 0.000 2.241 158 N HA 0.386 5.126 4.740 0.000 0.000 0.238 158 N C 0.201 175.662 175.510 -0.082 0.000 1.244 158 N CA 0.552 53.577 53.050 -0.041 0.000 0.880 158 N CB 0.354 38.809 38.487 -0.055 0.000 1.179 158 N HN 0.877 nan 8.380 nan 0.000 0.513 159 S N -0.868 114.815 115.700 -0.029 0.000 2.599 159 S HA 0.647 5.117 4.470 0.000 0.000 0.287 159 S C -1.047 173.589 174.600 0.061 0.000 1.105 159 S CA -0.768 57.427 58.200 -0.008 0.000 0.899 159 S CB 2.368 65.608 63.200 0.066 0.000 1.100 159 S HN 0.108 nan 8.310 nan 0.000 0.482 160 Q N 0.367 120.219 119.800 0.085 0.000 2.331 160 Q HA 0.454 4.794 4.340 0.000 0.000 0.272 160 Q C -1.364 174.713 176.000 0.127 0.000 1.062 160 Q CA -0.584 55.272 55.803 0.089 0.000 0.806 160 Q CB 2.785 31.557 28.738 0.057 0.000 1.312 160 Q HN 0.748 nan 8.270 nan 0.000 0.431 161 E N 0.708 120.979 120.200 0.118 0.000 2.212 161 E HA 0.582 4.932 4.350 0.000 0.000 0.270 161 E C -1.055 175.608 176.600 0.105 0.000 0.956 161 E CA -0.570 55.907 56.400 0.128 0.000 0.825 161 E CB 2.211 31.982 29.700 0.119 0.000 1.167 161 E HN 0.292 nan 8.360 nan 0.000 0.400 162 S N 1.158 116.927 115.700 0.115 0.000 2.547 162 S HA 0.488 4.958 4.470 0.000 0.000 0.281 162 S C -1.232 173.441 174.600 0.122 0.000 1.118 162 S CA -0.646 57.615 58.200 0.101 0.000 0.947 162 S CB 1.217 64.470 63.200 0.088 0.000 1.053 162 S HN 0.239 nan 8.310 nan 0.000 0.482 163 V N 3.790 123.771 119.914 0.112 0.000 2.628 163 V HA 0.578 4.698 4.120 0.000 0.000 0.306 163 V C 0.712 176.883 176.094 0.128 0.000 1.045 163 V CA -0.767 61.613 62.300 0.134 0.000 0.905 163 V CB 1.859 33.744 31.823 0.104 0.000 0.997 163 V HN 1.027 nan 8.190 nan 0.000 0.436 164 T N 0.784 115.425 114.554 0.145 0.000 2.828 164 T HA 0.325 4.675 4.350 0.000 0.000 0.290 164 T C 0.122 174.914 174.700 0.154 0.000 1.019 164 T CA -0.645 61.526 62.100 0.117 0.000 1.031 164 T CB 0.770 69.686 68.868 0.080 0.000 1.001 164 T HN 0.810 nan 8.240 nan 0.000 0.531 165 E N 1.197 121.453 120.200 0.092 0.000 2.422 165 E HA 0.004 4.354 4.350 0.000 0.000 0.260 165 E C -0.196 176.386 176.600 -0.029 0.000 1.108 165 E CA -0.318 56.126 56.400 0.075 0.000 0.943 165 E CB 0.285 30.007 29.700 0.037 0.000 0.961 165 E HN 0.741 nan 8.360 nan 0.000 0.443 166 Q N 0.583 120.301 119.800 -0.137 0.000 2.361 166 Q HA -0.025 4.315 4.340 0.000 0.000 0.276 166 Q C -0.524 175.345 176.000 -0.218 0.000 1.022 166 Q CA 0.302 55.858 55.803 -0.413 0.000 0.898 166 Q CB 0.417 28.930 28.738 -0.375 0.000 1.246 166 Q HN 0.493 nan 8.270 nan 0.000 0.410 167 D N -0.101 120.160 120.400 -0.230 0.000 2.424 167 D HA -0.032 4.608 4.640 0.000 0.000 0.244 167 D C 0.775 177.018 176.300 -0.096 0.000 1.134 167 D CA 0.207 54.132 54.000 -0.124 0.000 0.881 167 D CB 0.819 41.556 40.800 -0.106 0.000 1.191 167 D HN 0.489 nan 8.370 nan 0.000 0.445 168 S N 2.621 118.288 115.700 -0.056 0.000 2.515 168 S HA -0.062 4.408 4.470 0.000 0.000 0.231 168 S C 1.220 175.802 174.600 -0.030 0.000 0.987 168 S CA 0.564 58.744 58.200 -0.034 0.000 0.936 168 S CB 0.070 63.261 63.200 -0.014 0.000 0.766 168 S HN 0.473 nan 8.310 nan 0.000 0.528 169 K N 1.117 121.494 120.400 -0.038 0.000 2.240 169 K HA 0.104 4.424 4.320 0.000 0.000 0.202 169 K C 1.070 177.644 176.600 -0.044 0.000 1.053 169 K CA 0.980 57.248 56.287 -0.031 0.000 0.973 169 K CB 0.075 32.562 32.500 -0.022 0.000 0.924 169 K HN 0.483 nan 8.250 nan 0.000 0.477 170 D N -0.929 119.437 120.400 -0.056 0.000 2.433 170 D HA 0.074 4.714 4.640 0.000 0.000 0.211 170 D C -0.243 175.993 176.300 -0.106 0.000 1.114 170 D CA -0.033 53.928 54.000 -0.066 0.000 0.837 170 D CB 0.548 41.323 40.800 -0.041 0.000 0.984 170 D HN -0.083 nan 8.370 nan 0.000 0.505 171 S N -0.833 114.788 115.700 -0.131 0.000 3.476 171 S HA -0.196 4.274 4.470 0.000 0.000 0.309 171 S C 0.638 175.096 174.600 -0.237 0.000 1.222 171 S CA 1.128 59.215 58.200 -0.190 0.000 0.922 171 S CB -2.749 60.335 63.200 -0.193 0.000 1.023 171 S HN 0.849 nan 8.310 nan 0.000 0.591 172 T N -1.288 113.143 114.554 -0.206 0.000 2.862 172 T HA 0.721 5.071 4.350 0.000 0.000 0.276 172 T C -0.185 174.248 174.700 -0.445 0.000 0.974 172 T CA -0.608 61.383 62.100 -0.181 0.000 0.966 172 T CB 0.866 69.705 68.868 -0.048 0.000 1.072 172 T HN 0.183 nan 8.240 nan 0.000 0.538 173 Y N -0.656 119.457 120.300 -0.312 0.000 2.528 173 Y HA 0.643 5.193 4.550 0.000 0.000 0.335 173 Y C 0.603 176.211 175.900 -0.486 0.000 1.093 173 Y CA -0.863 56.969 58.100 -0.446 0.000 1.134 173 Y CB 2.372 40.418 38.460 -0.690 0.000 1.253 173 Y HN 0.736 nan 8.280 nan 0.000 0.478 174 S N 1.755 117.451 115.700 -0.007 0.000 2.568 174 S HA 0.736 5.206 4.470 0.000 0.000 0.293 174 S C -1.662 173.126 174.600 0.313 0.000 1.089 174 S CA -0.804 57.518 58.200 0.203 0.000 0.945 174 S CB 1.890 65.196 63.200 0.176 0.000 1.077 174 S HN 0.570 nan 8.310 nan 0.000 0.485 175 L N 2.090 123.584 121.223 0.451 0.000 2.422 175 L HA 0.767 5.107 4.340 0.000 0.000 0.264 175 L C -0.899 176.118 176.870 0.245 0.000 0.984 175 L CA -0.271 54.772 54.840 0.338 0.000 0.819 175 L CB 2.019 44.317 42.059 0.399 0.000 1.330 175 L HN 0.804 nan 8.230 nan 0.000 0.410 176 S N 1.910 117.731 115.700 0.201 0.000 2.513 176 S HA 0.733 5.203 4.470 0.000 0.000 0.299 176 S C -0.782 173.942 174.600 0.205 0.000 1.087 176 S CA -0.599 57.722 58.200 0.203 0.000 1.012 176 S CB 1.844 65.153 63.200 0.181 0.000 1.044 176 S HN 0.633 nan 8.310 nan 0.000 0.485 177 S N 1.649 117.508 115.700 0.264 0.000 2.561 177 S HA 0.661 5.131 4.470 0.000 0.000 0.303 177 S C -1.018 173.884 174.600 0.503 0.000 1.110 177 S CA -0.430 57.985 58.200 0.359 0.000 1.034 177 S CB 1.070 64.495 63.200 0.374 0.000 1.010 177 S HN 0.812 nan 8.310 nan 0.000 0.482 178 T N 5.287 120.033 114.554 0.321 0.000 2.786 178 T HA 0.430 4.780 4.350 0.000 0.000 0.283 178 T C -0.823 173.836 174.700 -0.069 0.000 0.992 178 T CA -0.389 61.810 62.100 0.165 0.000 0.954 178 T CB 0.969 69.891 68.868 0.090 0.000 0.934 178 T HN 0.551 nan 8.240 nan 0.000 0.440 179 L N 4.266 125.240 121.223 -0.416 0.000 2.264 179 L HA 0.580 4.920 4.340 0.000 0.000 0.289 179 L C -0.261 176.407 176.870 -0.337 0.000 1.044 179 L CA 0.289 54.737 54.840 -0.654 0.000 0.807 179 L CB 0.925 42.142 42.059 -1.402 0.000 1.192 179 L HN 0.578 nan 8.230 nan 0.000 0.425 180 T N 6.626 121.054 114.554 -0.208 0.000 2.809 180 T HA 0.636 4.986 4.350 0.000 0.000 0.284 180 T C -0.416 174.234 174.700 -0.083 0.000 0.992 180 T CA -0.362 61.659 62.100 -0.131 0.000 0.957 180 T CB 0.787 69.603 68.868 -0.087 0.000 0.942 180 T HN 0.431 nan 8.240 nan 0.000 0.439 181 L N 2.035 123.221 121.223 -0.061 0.000 2.333 181 L HA 0.622 4.962 4.340 0.000 0.000 0.263 181 L C 0.763 177.640 176.870 0.012 0.000 1.014 181 L CA -1.257 53.592 54.840 0.014 0.000 0.820 181 L CB 2.139 44.266 42.059 0.113 0.000 1.352 181 L HN 0.701 nan 8.230 nan 0.000 0.421 182 S N -0.158 115.565 115.700 0.040 0.000 2.576 182 S HA 0.046 4.516 4.470 0.000 0.000 0.272 182 S C 0.860 175.505 174.600 0.074 0.000 1.352 182 S CA -0.312 57.910 58.200 0.037 0.000 1.021 182 S CB 1.119 64.343 63.200 0.040 0.000 0.887 182 S HN 0.775 nan 8.310 nan 0.000 0.542 183 K N 1.398 121.833 120.400 0.057 0.000 2.063 183 K HA -0.155 4.165 4.320 0.000 0.000 0.208 183 K C 2.261 178.945 176.600 0.140 0.000 1.048 183 K CA 1.403 57.752 56.287 0.104 0.000 0.928 183 K CB -0.945 31.593 32.500 0.063 0.000 0.713 183 K HN 0.776 nan 8.250 nan 0.000 0.442 184 A N 1.626 124.498 122.820 0.087 0.000 1.873 184 A HA -0.246 4.074 4.320 0.000 0.000 0.218 184 A C 1.801 179.434 177.584 0.081 0.000 1.193 184 A CA 2.247 54.324 52.037 0.067 0.000 0.629 184 A CB -0.822 18.203 19.000 0.042 0.000 0.826 184 A HN 0.440 nan 8.150 nan 0.000 0.447 185 D N -2.051 118.417 120.400 0.113 0.000 2.117 185 D HA -0.130 4.510 4.640 0.000 0.000 0.198 185 D C 1.701 178.160 176.300 0.265 0.000 0.982 185 D CA 1.455 55.548 54.000 0.154 0.000 0.828 185 D CB -0.456 40.443 40.800 0.164 0.000 0.967 185 D HN 0.580 nan 8.370 nan 0.000 0.464 186 Y N 1.980 122.369 120.300 0.149 0.000 2.128 186 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 186 Y C 1.770 177.802 175.900 0.219 0.000 1.154 186 Y CA 1.670 59.892 58.100 0.204 0.000 1.149 186 Y CB -0.136 38.354 38.460 0.050 0.000 0.976 186 Y HN -0.009 nan 8.280 nan 0.000 0.505 187 E N -0.256 119.991 120.200 0.078 0.000 2.516 187 E HA -0.113 4.237 4.350 0.000 0.000 0.199 187 E C 1.668 178.208 176.600 -0.100 0.000 1.069 187 E CA 0.334 56.706 56.400 -0.047 0.000 0.876 187 E CB -0.035 29.684 29.700 0.032 0.000 0.843 187 E HN 0.503 nan 8.360 nan 0.000 0.530 188 K N 0.080 120.382 120.400 -0.163 0.000 2.432 188 K HA 0.010 4.330 4.320 0.000 0.000 0.196 188 K C 0.458 176.680 176.600 -0.630 0.000 1.038 188 K CA 0.587 56.628 56.287 -0.410 0.000 0.986 188 K CB 0.260 32.432 32.500 -0.546 0.000 0.782 188 K HN 0.158 nan 8.250 nan 0.000 0.485 189 H N -1.211 117.827 119.070 -0.052 0.000 2.894 189 H HA 0.182 4.738 4.556 0.000 0.000 0.368 189 H C 0.314 175.571 175.328 -0.117 0.000 1.181 189 H CA -0.558 55.412 56.048 -0.130 0.000 1.146 189 H CB 2.107 31.711 29.762 -0.264 0.000 1.839 189 H HN -0.192 nan 8.280 nan 0.000 0.557 190 K N 0.635 121.015 120.400 -0.032 0.000 2.312 190 K HA 0.180 4.500 4.320 0.000 0.000 0.206 190 K C -0.239 176.327 176.600 -0.057 0.000 1.121 190 K CA 0.376 56.653 56.287 -0.017 0.000 0.923 190 K CB 0.733 33.222 32.500 -0.019 0.000 1.162 190 K HN 0.197 nan 8.250 nan 0.000 0.478 191 V N 2.736 122.524 119.914 -0.211 0.000 2.383 191 V HA 0.265 4.385 4.120 0.000 0.000 0.275 191 V C -1.216 174.591 176.094 -0.477 0.000 1.036 191 V CA -0.526 61.626 62.300 -0.245 0.000 0.889 191 V CB 0.656 32.380 31.823 -0.166 0.000 0.985 191 V HN 0.142 nan 8.190 nan 0.000 0.459 192 Y N 3.027 123.072 120.300 -0.424 0.000 2.331 192 Y HA 0.747 5.297 4.550 0.000 0.000 0.334 192 Y C 0.278 176.047 175.900 -0.219 0.000 0.960 192 Y CA -0.430 57.468 58.100 -0.337 0.000 1.130 192 Y CB 2.103 40.237 38.460 -0.542 0.000 1.164 192 Y HN 0.724 nan 8.280 nan 0.000 0.458 193 A N 2.018 124.908 122.820 0.116 0.000 2.486 193 A HA 0.752 5.072 4.320 0.000 0.000 0.300 193 A C -1.090 176.456 177.584 -0.063 0.000 1.048 193 A CA -0.784 51.267 52.037 0.024 0.000 0.696 193 A CB 0.551 19.519 19.000 -0.054 0.000 1.278 193 A HN 0.938 nan 8.150 nan 0.000 0.405 194 c N 0.901 119.315 118.600 -0.311 0.000 2.379 194 c HA 0.842 5.412 4.570 0.000 0.000 0.323 194 c C -0.308 173.564 174.090 -0.364 0.000 1.262 194 c CA -0.616 55.333 56.329 -0.634 0.000 1.581 194 c CB 0.520 42.374 42.510 -1.093 0.000 2.221 194 c HN 0.967 nan 8.230 nan 0.000 0.497 195 E N 2.634 122.646 120.200 -0.313 0.000 2.151 195 E HA 0.628 4.978 4.350 0.000 0.000 0.275 195 E C -1.371 175.104 176.600 -0.208 0.000 0.936 195 E CA -0.426 55.849 56.400 -0.209 0.000 0.777 195 E CB 1.748 31.360 29.700 -0.145 0.000 1.108 195 E HN 0.731 nan 8.360 nan 0.000 0.401 196 V N 4.004 123.808 119.914 -0.183 0.000 2.448 196 V HA 0.338 4.458 4.120 0.000 0.000 0.295 196 V C -0.286 175.734 176.094 -0.123 0.000 1.025 196 V CA -0.596 61.599 62.300 -0.176 0.000 0.859 196 V CB 1.925 33.622 31.823 -0.210 0.000 0.988 196 V HN 0.736 nan 8.190 nan 0.000 0.431 197 T N 4.841 119.336 114.554 -0.098 0.000 2.797 197 T HA 0.595 4.945 4.350 0.000 0.000 0.279 197 T C -0.839 173.853 174.700 -0.012 0.000 0.991 197 T CA -0.339 61.727 62.100 -0.057 0.000 0.979 197 T CB 0.639 69.472 68.868 -0.059 0.000 0.943 197 T HN 0.778 nan 8.240 nan 0.000 0.444 198 H N 1.973 120.977 119.070 -0.111 0.000 3.094 198 H HA 0.124 4.680 4.556 0.000 0.000 0.346 198 H C 0.412 175.712 175.328 -0.047 0.000 1.238 198 H CA -0.504 55.485 56.048 -0.098 0.000 1.209 198 H CB 1.938 31.604 29.762 -0.160 0.000 1.911 198 H HN 0.727 nan 8.280 nan 0.000 0.540 199 Q N 1.821 121.360 119.800 -0.435 0.000 2.364 199 Q HA 0.015 4.355 4.340 0.000 0.000 0.207 199 Q C 1.082 177.099 176.000 0.030 0.000 0.970 199 Q CA 1.360 57.058 55.803 -0.174 0.000 0.888 199 Q CB 0.050 28.660 28.738 -0.213 0.000 0.951 199 Q HN 0.671 nan 8.270 nan 0.000 0.469 200 G N 1.148 110.122 108.800 0.290 0.000 2.650 200 G HA2 0.138 4.098 3.960 0.000 0.000 0.214 200 G HA3 0.138 4.098 3.960 0.000 0.000 0.214 200 G C 0.405 175.398 174.900 0.153 0.000 1.136 200 G CA -0.200 45.066 45.100 0.277 0.000 0.789 200 G HN 0.167 nan 8.290 nan 0.000 0.536 201 L N 1.346 122.645 121.223 0.128 0.000 2.295 201 L HA 0.227 4.567 4.340 0.000 0.000 0.285 201 L C 1.842 178.724 176.870 0.020 0.000 1.035 201 L CA -0.504 54.363 54.840 0.045 0.000 0.806 201 L CB 1.973 44.042 42.059 0.017 0.000 1.214 201 L HN 0.189 nan 8.230 nan 0.000 0.426 202 S N 1.005 116.709 115.700 0.007 0.000 2.382 202 S HA -0.075 4.395 4.470 0.000 0.000 0.228 202 S C 0.746 175.339 174.600 -0.011 0.000 1.027 202 S CA 0.793 58.993 58.200 -0.001 0.000 0.991 202 S CB -0.160 63.038 63.200 -0.004 0.000 0.823 202 S HN 0.752 nan 8.310 nan 0.000 0.469 203 S N -0.117 115.572 115.700 -0.019 0.000 2.656 203 S HA 0.695 5.165 4.470 0.000 0.000 0.273 203 S C -3.499 171.078 174.600 -0.038 0.000 1.168 203 S CA -1.707 56.477 58.200 -0.027 0.000 0.817 203 S CB 0.679 63.862 63.200 -0.028 0.000 1.146 203 S HN 0.062 nan 8.310 nan 0.000 0.475 204 P HA 0.296 nan 4.420 nan 0.000 0.266 204 P C -1.090 176.166 177.300 -0.074 0.000 1.195 204 P CA -0.271 62.791 63.100 -0.063 0.000 0.768 204 P CB 0.362 32.022 31.700 -0.066 0.000 0.838 205 V N 4.018 123.876 119.914 -0.094 0.000 2.394 205 V HA 0.284 4.404 4.120 0.000 0.000 0.282 205 V C 0.367 176.384 176.094 -0.127 0.000 1.031 205 V CA -0.022 62.214 62.300 -0.108 0.000 0.881 205 V CB 1.534 33.281 31.823 -0.127 0.000 0.982 205 V HN 0.523 nan 8.190 nan 0.000 0.451 206 T N 5.765 120.251 114.554 -0.114 0.000 2.824 206 T HA 0.500 4.850 4.350 0.000 0.000 0.280 206 T C -0.386 174.245 174.700 -0.114 0.000 0.995 206 T CA -0.762 61.266 62.100 -0.120 0.000 1.009 206 T CB 1.138 69.949 68.868 -0.096 0.000 0.955 206 T HN 0.402 nan 8.240 nan 0.000 0.452 207 K N 2.274 122.600 120.400 -0.122 0.000 2.324 207 K HA 0.738 5.058 4.320 0.000 0.000 0.253 207 K C -0.499 176.084 176.600 -0.029 0.000 0.932 207 K CA -0.667 55.571 56.287 -0.083 0.000 0.799 207 K CB 2.123 34.557 32.500 -0.110 0.000 1.154 207 K HN 0.837 nan 8.250 nan 0.000 0.425 208 S N 1.124 116.842 115.700 0.029 0.000 2.596 208 S HA 0.811 5.281 4.470 0.000 0.000 0.270 208 S C -0.922 173.784 174.600 0.176 0.000 1.155 208 S CA -0.927 57.305 58.200 0.053 0.000 0.827 208 S CB 1.221 64.406 63.200 -0.026 0.000 1.130 208 S HN 0.482 nan 8.310 nan 0.000 0.467 209 F N -0.782 119.250 119.950 0.138 0.000 2.664 209 F HA 0.782 5.309 4.527 0.000 0.000 0.317 209 F C -1.265 174.633 175.800 0.164 0.000 1.108 209 F CA -1.104 56.975 58.000 0.132 0.000 0.957 209 F CB 0.932 40.016 39.000 0.139 0.000 1.365 209 F HN 0.483 nan 8.300 nan 0.000 0.475 210 N N 2.000 120.906 118.700 0.343 0.000 2.408 210 N HA 0.339 5.079 4.740 0.000 0.000 0.280 210 N C -0.606 175.132 175.510 0.381 0.000 1.002 210 N CA -0.651 52.536 53.050 0.228 0.000 0.907 210 N CB 2.062 40.632 38.487 0.138 0.000 1.161 210 N HN 0.720 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.687 120.500 0.312 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.258 56.100 0.264 0.000 0.921 211 R CB 0.000 30.334 30.300 0.056 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535