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 3pca_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.003 0.000 0.726 2 I N 1.327 121.899 120.570 0.002 0.000 2.441 2 I HA 0.246 4.415 4.170 -0.000 0.000 0.287 2 I C 0.397 176.516 176.117 0.002 0.000 1.049 2 I CA -0.047 61.255 61.300 0.002 0.000 1.381 2 I CB 0.331 38.333 38.000 0.003 0.000 1.409 2 I HN 0.269 nan 8.210 nan 0.000 0.523 3 E N 5.900 126.101 120.200 0.002 0.000 2.187 3 E HA 0.471 4.821 4.350 -0.000 0.000 0.268 3 E C -0.698 175.903 176.600 0.002 0.000 0.896 3 E CA -0.911 55.490 56.400 0.002 0.000 0.766 3 E CB 2.754 32.455 29.700 0.001 0.000 1.142 3 E HN 0.201 nan 8.360 nan 0.000 0.408 4 L N 1.305 122.529 121.223 0.002 0.000 2.544 4 L HA 0.396 4.736 4.340 -0.000 0.000 0.256 4 L C 0.388 177.259 176.870 0.002 0.000 1.097 4 L CA -0.682 54.160 54.840 0.002 0.000 0.812 4 L CB 0.241 42.302 42.059 0.003 0.000 1.440 4 L HN 0.442 nan 8.230 nan 0.000 0.496 5 L N 1.182 122.406 121.223 0.001 0.000 2.461 5 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 5 L C -1.890 174.981 176.870 0.002 0.000 1.197 5 L CA -1.532 53.308 54.840 0.001 0.000 0.836 5 L CB -0.141 41.918 42.059 0.000 0.000 1.105 5 L HN 0.454 nan 8.230 nan 0.000 0.477 6 P HA 0.120 nan 4.420 nan 0.000 0.280 6 P C -0.680 176.622 177.300 0.003 0.000 1.244 6 P CA -0.522 62.579 63.100 0.002 0.000 0.784 6 P CB 0.662 32.363 31.700 0.001 0.000 0.913 7 E N 1.755 121.958 120.200 0.005 0.000 2.392 7 E HA 0.058 4.408 4.350 -0.000 0.000 0.264 7 E C -0.494 176.111 176.600 0.009 0.000 1.024 7 E CA -0.194 56.212 56.400 0.009 0.000 0.903 7 E CB 0.401 30.109 29.700 0.013 0.000 0.963 7 E HN 0.354 nan 8.360 nan 0.000 0.432 8 T N 5.986 120.546 114.554 0.010 0.000 2.928 8 T HA 0.110 4.460 4.350 -0.000 0.000 0.305 8 T C -2.190 172.520 174.700 0.016 0.000 1.035 8 T CA -0.849 61.256 62.100 0.010 0.000 1.145 8 T CB 0.466 69.339 68.868 0.008 0.000 0.963 8 T HN 0.419 nan 8.240 nan 0.000 0.545 9 P HA 0.243 nan 4.420 nan 0.000 0.275 9 P C -0.185 177.129 177.300 0.025 0.000 1.227 9 P CA -0.399 62.709 63.100 0.014 0.000 0.781 9 P CB 0.588 32.292 31.700 0.007 0.000 0.906 10 S N 2.078 117.799 115.700 0.034 0.000 2.593 10 S HA 0.216 4.686 4.470 -0.000 0.000 0.269 10 S C -0.515 174.109 174.600 0.039 0.000 1.334 10 S CA -0.225 58.010 58.200 0.059 0.000 1.015 10 S CB -0.101 63.139 63.200 0.066 0.000 0.912 10 S HN 0.327 nan 8.310 nan 0.000 0.541 11 Q N 1.104 120.934 119.800 0.051 0.000 2.391 11 Q HA 0.220 4.560 4.340 -0.000 0.000 0.279 11 Q C -0.648 175.383 176.000 0.052 0.000 1.028 11 Q CA -0.614 55.209 55.803 0.033 0.000 0.836 11 Q CB 1.540 30.288 28.738 0.017 0.000 1.414 11 Q HN 0.761 nan 8.270 nan 0.000 0.397 12 T N 0.160 114.734 114.554 0.034 0.000 2.937 12 T HA 0.134 4.484 4.350 -0.000 0.000 0.316 12 T C 1.189 175.910 174.700 0.036 0.000 1.079 12 T CA 0.880 63.005 62.100 0.042 0.000 1.131 12 T CB 0.493 69.366 68.868 0.010 0.000 1.000 12 T HN 0.644 nan 8.240 nan 0.000 0.549 13 A N 3.561 126.416 122.820 0.059 0.000 2.066 13 A HA 0.471 4.791 4.320 -0.000 0.000 0.218 13 A C 1.440 178.993 177.584 -0.051 0.000 1.157 13 A CA 0.991 53.024 52.037 -0.006 0.000 0.670 13 A CB -1.329 17.674 19.000 0.006 0.000 0.804 13 A HN 1.982 nan 8.150 nan 0.000 0.453 14 G N -1.305 107.469 108.800 -0.045 0.000 2.781 14 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.683 14 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.683 14 G C -1.272 173.532 174.900 -0.159 0.000 1.390 14 G CA -0.164 44.877 45.100 -0.099 0.000 0.850 14 G HN 0.203 nan 8.290 nan 0.000 0.557 15 P HA 0.002 nan 4.420 nan 0.000 0.225 15 P C 0.647 177.754 177.300 -0.322 0.000 1.156 15 P CA 1.316 64.188 63.100 -0.379 0.000 0.787 15 P CB 0.057 31.361 31.700 -0.661 0.000 0.802 16 Y N -0.825 119.479 120.300 0.006 0.000 2.583 16 Y HA 0.138 4.687 4.550 -0.001 0.000 0.294 16 Y C 2.230 178.095 175.900 -0.058 0.000 1.170 16 Y CA -0.869 57.245 58.100 0.024 0.000 1.265 16 Y CB -1.182 37.279 38.460 0.001 0.000 1.119 16 Y HN -0.220 nan 8.280 nan 0.000 0.522 17 V N 0.116 119.955 119.914 -0.124 0.000 2.453 17 V HA -0.361 3.758 4.120 -0.000 0.000 0.252 17 V C 1.843 177.728 176.094 -0.347 0.000 1.068 17 V CA 2.321 64.435 62.300 -0.310 0.000 1.070 17 V CB -0.238 31.318 31.823 -0.446 0.000 0.664 17 V HN 0.552 nan 8.190 nan 0.000 0.461 18 H N 0.552 119.636 119.070 0.023 0.000 2.352 18 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 18 H C 2.282 177.598 175.328 -0.020 0.000 1.097 18 H CA 2.377 58.445 56.048 0.033 0.000 1.311 18 H CB -0.521 29.350 29.762 0.181 0.000 1.377 18 H HN 0.630 nan 8.280 nan 0.000 0.504 19 I N -0.720 119.919 120.570 0.115 0.000 2.315 19 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 19 I C 2.234 178.330 176.117 -0.034 0.000 1.125 19 I CA 2.123 63.445 61.300 0.037 0.000 1.392 19 I CB -0.456 37.566 38.000 0.037 0.000 1.065 19 I HN 0.270 nan 8.210 nan 0.000 0.424 20 G N 1.088 109.837 108.800 -0.086 0.000 2.545 20 G HA2 0.204 4.164 3.960 -0.000 0.000 0.212 20 G HA3 0.204 4.164 3.960 -0.000 0.000 0.212 20 G C 1.482 176.286 174.900 -0.160 0.000 1.144 20 G CA 0.214 45.240 45.100 -0.123 0.000 0.813 20 G HN 0.438 nan 8.290 nan 0.000 0.531 21 L N -0.479 120.601 121.223 -0.239 0.000 2.920 21 L HA 0.507 4.847 4.340 -0.000 0.000 0.257 21 L C 0.851 177.686 176.870 -0.057 0.000 1.150 21 L CA 0.180 54.868 54.840 -0.253 0.000 0.959 21 L CB 0.997 42.595 42.059 -0.767 0.000 1.321 21 L HN 0.175 nan 8.230 nan 0.000 0.555 22 A N -0.156 122.633 122.820 -0.051 0.000 3.422 22 A HA 0.409 4.729 4.320 -0.000 0.000 0.271 22 A C 0.489 178.001 177.584 -0.119 0.000 1.104 22 A CA -0.331 51.657 52.037 -0.083 0.000 0.899 22 A CB 0.116 19.298 19.000 0.303 0.000 1.309 22 A HN 0.056 nan 8.150 nan 0.000 0.580 23 L N 0.471 121.591 121.223 -0.171 0.000 1.978 23 L HA -0.246 4.093 4.340 -0.000 0.000 0.218 23 L C 2.520 179.313 176.870 -0.129 0.000 1.075 23 L CA 2.527 57.295 54.840 -0.119 0.000 0.767 23 L CB -0.561 41.432 42.059 -0.110 0.000 0.890 23 L HN 0.713 nan 8.230 nan 0.000 0.434 24 E N -0.630 119.431 120.200 -0.233 0.000 2.035 24 E HA -0.346 4.004 4.350 -0.000 0.000 0.204 24 E C 2.223 178.743 176.600 -0.133 0.000 1.025 24 E CA 1.524 57.809 56.400 -0.191 0.000 0.835 24 E CB -0.440 29.091 29.700 -0.282 0.000 0.764 24 E HN 0.535 nan 8.360 nan 0.000 0.457 25 A N 1.509 124.218 122.820 -0.186 0.000 1.927 25 A HA -0.246 4.073 4.320 -0.000 0.000 0.220 25 A C 2.384 179.923 177.584 -0.075 0.000 1.185 25 A CA 2.311 54.231 52.037 -0.194 0.000 0.639 25 A CB -0.735 18.142 19.000 -0.204 0.000 0.820 25 A HN 0.341 nan 8.150 nan 0.000 0.451 26 A N -1.971 120.881 122.820 0.054 0.000 2.119 26 A HA 0.362 4.682 4.320 -0.000 0.000 0.217 26 A C 1.873 179.526 177.584 0.115 0.000 1.153 26 A CA 1.417 53.558 52.037 0.173 0.000 0.692 26 A CB -1.012 18.088 19.000 0.166 0.000 0.799 26 A HN 2.148 nan 8.150 nan 0.000 0.458 27 G N -0.706 108.122 108.800 0.046 0.000 2.248 27 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.252 27 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.252 27 G C -0.532 174.375 174.900 0.011 0.000 1.085 27 G CA 0.118 45.237 45.100 0.031 0.000 0.845 27 G HN 0.515 nan 8.290 nan 0.000 0.494 28 N N 0.050 118.746 118.700 -0.007 0.000 2.321 28 N HA 0.649 5.389 4.740 -0.000 0.000 0.290 28 N C -2.667 172.824 175.510 -0.032 0.000 1.212 28 N CA -1.585 51.455 53.050 -0.016 0.000 0.767 28 N CB 2.008 40.486 38.487 -0.015 0.000 1.494 28 N HN 0.063 nan 8.380 nan 0.000 0.479 29 P HA 0.029 nan 4.420 nan 0.000 0.265 29 P C -0.022 177.255 177.300 -0.039 0.000 1.193 29 P CA 0.105 63.188 63.100 -0.029 0.000 0.765 29 P CB 0.062 31.750 31.700 -0.021 0.000 0.823 30 T N 1.374 115.901 114.554 -0.045 0.000 2.862 30 T HA 0.507 4.857 4.350 -0.000 0.000 0.276 30 T C 0.459 175.141 174.700 -0.030 0.000 0.974 30 T CA -0.806 61.262 62.100 -0.053 0.000 0.966 30 T CB 1.287 70.110 68.868 -0.076 0.000 1.072 30 T HN 0.269 nan 8.240 nan 0.000 0.538 31 R N -0.083 120.403 120.500 -0.023 0.000 2.608 31 R HA 0.324 4.664 4.340 -0.000 0.000 0.255 31 R C 1.162 177.466 176.300 0.006 0.000 1.086 31 R CA -0.840 55.255 56.100 -0.007 0.000 1.125 31 R CB 0.402 30.699 30.300 -0.004 0.000 1.193 31 R HN 0.700 nan 8.270 nan 0.000 0.553 32 D N 1.010 121.417 120.400 0.013 0.000 2.133 32 D HA -0.168 4.472 4.640 -0.000 0.000 0.192 32 D C -0.155 176.168 176.300 0.039 0.000 1.001 32 D CA 1.774 55.788 54.000 0.023 0.000 0.844 32 D CB 0.373 41.186 40.800 0.022 0.000 0.944 32 D HN 0.354 nan 8.370 nan 0.000 0.447 33 Q N 0.407 120.235 119.800 0.047 0.000 2.310 33 Q HA 0.303 4.643 4.340 -0.000 0.000 0.270 33 Q C -0.827 175.226 176.000 0.088 0.000 1.025 33 Q CA -0.555 55.296 55.803 0.080 0.000 0.772 33 Q CB 2.428 31.221 28.738 0.092 0.000 1.253 33 Q HN -0.040 nan 8.270 nan 0.000 0.450 34 E N 2.127 122.399 120.200 0.120 0.000 2.312 34 E HA 0.484 4.834 4.350 -0.000 0.000 0.267 34 E C -0.763 175.985 176.600 0.247 0.000 0.894 34 E CA -0.838 55.641 56.400 0.131 0.000 0.773 34 E CB 2.281 32.023 29.700 0.070 0.000 1.241 34 E HN 0.523 nan 8.360 nan 0.000 0.432 35 I N 1.912 122.639 120.570 0.262 0.000 2.306 35 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 35 I C 0.142 176.575 176.117 0.527 0.000 1.036 35 I CA -0.335 61.178 61.300 0.355 0.000 1.221 35 I CB 0.798 38.907 38.000 0.182 0.000 1.385 35 I HN 0.250 nan 8.210 nan 0.000 0.472 36 W N 5.536 126.951 121.300 0.192 0.000 3.878 36 W HA 0.187 4.846 4.660 -0.001 0.000 0.372 36 W C 0.467 177.055 176.519 0.114 0.000 1.166 36 W CA -0.582 56.847 57.345 0.140 0.000 0.923 36 W CB 1.229 30.770 29.460 0.135 0.000 1.827 36 W HN 0.520 nan 8.180 nan 0.000 0.625 37 N N 1.722 120.132 118.700 -0.483 0.000 2.421 37 N HA 0.008 4.747 4.740 -0.000 0.000 0.201 37 N C -0.353 175.154 175.510 -0.004 0.000 1.198 37 N CA 0.223 53.050 53.050 -0.372 0.000 0.838 37 N CB -0.173 37.915 38.487 -0.665 0.000 1.011 37 N HN 0.138 nan 8.380 nan 0.000 0.463 38 R N 0.263 120.813 120.500 0.085 0.000 2.423 38 R HA 0.324 4.664 4.340 -0.000 0.000 0.293 38 R C 0.316 176.658 176.300 0.069 0.000 1.196 38 R CA -0.431 55.747 56.100 0.129 0.000 1.262 38 R CB 0.174 30.534 30.300 0.100 0.000 1.116 38 R HN 0.010 nan 8.270 nan 0.000 0.566 39 L N 1.325 122.570 121.223 0.036 0.000 2.156 39 L HA 0.210 4.550 4.340 -0.000 0.000 0.208 39 L C 0.768 177.586 176.870 -0.087 0.000 1.095 39 L CA 1.275 56.044 54.840 -0.118 0.000 0.770 39 L CB -0.174 41.787 42.059 -0.163 0.000 0.914 39 L HN 0.515 nan 8.230 nan 0.000 0.439 40 A N -0.899 122.002 122.820 0.134 0.000 2.350 40 A HA 0.583 4.903 4.320 -0.000 0.000 0.324 40 A C -0.253 177.437 177.584 0.177 0.000 1.118 40 A CA -0.638 51.533 52.037 0.223 0.000 0.783 40 A CB 0.775 19.863 19.000 0.147 0.000 1.236 40 A HN 0.033 nan 8.150 nan 0.000 0.457 41 K N 2.578 123.084 120.400 0.177 0.000 2.118 41 K HA 0.376 4.696 4.320 -0.000 0.000 0.267 41 K C -1.675 175.061 176.600 0.226 0.000 0.991 41 K CA -1.981 54.395 56.287 0.148 0.000 0.916 41 K CB 1.145 33.703 32.500 0.095 0.000 1.041 41 K HN 0.350 nan 8.250 nan 0.000 0.455 42 P HA -0.270 nan 4.420 nan 0.000 0.220 42 P C 0.340 177.651 177.300 0.019 0.000 1.155 42 P CA 1.620 64.751 63.100 0.052 0.000 0.880 42 P CB 0.006 31.705 31.700 -0.002 0.000 0.790 43 D N -1.223 119.217 120.400 0.068 0.000 2.352 43 D HA 0.160 4.800 4.640 -0.000 0.000 0.236 43 D C 0.120 176.488 176.300 0.112 0.000 1.148 43 D CA -0.311 53.721 54.000 0.055 0.000 0.844 43 D CB -0.387 40.430 40.800 0.028 0.000 0.933 43 D HN 0.037 nan 8.370 nan 0.000 0.507 44 A N 1.797 124.755 122.820 0.231 0.000 2.309 44 A HA 0.533 4.853 4.320 -0.000 0.000 0.298 44 A C -2.353 175.355 177.584 0.206 0.000 1.165 44 A CA -1.351 50.793 52.037 0.178 0.000 0.821 44 A CB 0.657 19.751 19.000 0.157 0.000 1.102 44 A HN 0.090 nan 8.150 nan 0.000 0.500 45 P HA 0.482 nan 4.420 nan 0.000 0.274 45 P C 0.376 177.621 177.300 -0.091 0.000 1.231 45 P CA 0.940 64.040 63.100 -0.001 0.000 0.790 45 P CB 1.032 32.703 31.700 -0.050 0.000 0.951 46 G N 0.782 109.548 108.800 -0.058 0.000 2.479 46 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.686 46 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.686 46 G C -1.187 173.707 174.900 -0.011 0.000 1.295 46 G CA -0.791 44.235 45.100 -0.124 0.000 0.922 46 G HN 0.689 nan 8.290 nan 0.000 0.582 47 E N 0.543 120.707 120.200 -0.059 0.000 2.166 47 E HA 0.212 4.562 4.350 -0.000 0.000 0.279 47 E C 0.201 176.817 176.600 0.027 0.000 1.095 47 E CA -0.479 55.933 56.400 0.020 0.000 0.888 47 E CB -0.008 29.675 29.700 -0.029 0.000 1.041 47 E HN 0.484 nan 8.360 nan 0.000 0.414 48 H N 5.622 124.681 119.070 -0.017 0.000 2.929 48 H HA 0.142 4.697 4.556 -0.000 0.000 0.317 48 H C 0.458 175.818 175.328 0.053 0.000 1.031 48 H CA 0.248 56.311 56.048 0.024 0.000 1.466 48 H CB 0.462 30.247 29.762 0.038 0.000 1.482 48 H HN 0.493 nan 8.280 nan 0.000 0.561 49 I N 1.025 121.675 120.570 0.134 0.000 3.042 49 I HA 0.450 4.619 4.170 -0.000 0.000 0.310 49 I C -1.490 174.716 176.117 0.149 0.000 1.117 49 I CA -1.367 60.034 61.300 0.168 0.000 1.003 49 I CB 2.551 40.705 38.000 0.257 0.000 1.228 49 I HN 0.295 nan 8.210 nan 0.000 0.443 50 L N 4.321 125.622 121.223 0.129 0.000 2.333 50 L HA 0.630 4.970 4.340 -0.000 0.000 0.280 50 L C -1.567 175.341 176.870 0.063 0.000 1.004 50 L CA -0.271 54.584 54.840 0.025 0.000 0.820 50 L CB 1.586 43.646 42.059 0.003 0.000 1.247 50 L HN 0.615 nan 8.230 nan 0.000 0.416 51 L N 6.411 127.641 121.223 0.012 0.000 2.317 51 L HA 0.666 5.005 4.340 -0.000 0.000 0.281 51 L C -0.838 175.903 176.870 -0.214 0.000 1.024 51 L CA -0.928 53.948 54.840 0.060 0.000 0.810 51 L CB 1.778 43.980 42.059 0.238 0.000 1.240 51 L HN 0.591 nan 8.230 nan 0.000 0.427 52 L N 0.801 121.777 121.223 -0.413 0.000 2.469 52 L HA 1.051 5.390 4.340 -0.000 0.000 0.256 52 L C -0.706 175.562 176.870 -1.004 0.000 1.006 52 L CA -0.361 53.980 54.840 -0.832 0.000 0.832 52 L CB 1.275 43.074 42.059 -0.432 0.000 1.421 52 L HN 0.652 nan 8.230 nan 0.000 0.410 53 G N 0.831 108.821 108.800 -1.351 0.000 2.451 53 G HA2 0.496 4.455 3.960 -0.000 0.000 0.292 53 G HA3 0.496 4.455 3.960 -0.000 0.000 0.292 53 G C -2.107 172.465 174.900 -0.546 0.000 1.427 53 G CA -0.598 44.059 45.100 -0.738 0.000 0.792 53 G HN 0.785 nan 8.290 nan 0.000 0.498 54 Q N -1.207 118.515 119.800 -0.131 0.000 2.399 54 Q HA 0.705 5.044 4.340 -0.000 0.000 0.276 54 Q C -1.094 174.864 176.000 -0.069 0.000 1.098 54 Q CA -1.033 54.699 55.803 -0.119 0.000 0.827 54 Q CB 3.242 31.838 28.738 -0.237 0.000 1.386 54 Q HN 0.394 nan 8.270 nan 0.000 0.443 55 V N 1.772 121.566 119.914 -0.201 0.000 2.487 55 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 55 V C -1.391 174.495 176.094 -0.346 0.000 1.028 55 V CA -0.766 61.465 62.300 -0.116 0.000 0.860 55 V CB 0.759 32.613 31.823 0.053 0.000 0.991 55 V HN 0.613 nan 8.190 nan 0.000 0.427 56 Y N 2.383 122.723 120.300 0.066 0.000 2.429 56 Y HA 0.563 5.113 4.550 -0.001 0.000 0.342 56 Y C 0.336 176.264 175.900 0.045 0.000 1.004 56 Y CA -1.108 57.022 58.100 0.050 0.000 1.075 56 Y CB 1.497 39.965 38.460 0.014 0.000 1.214 56 Y HN 0.824 nan 8.280 nan 0.000 0.455 57 D N 0.192 120.706 120.400 0.191 0.000 2.451 57 D HA 0.193 4.832 4.640 -0.000 0.000 0.259 57 D C 1.400 177.749 176.300 0.082 0.000 1.201 57 D CA -0.444 53.626 54.000 0.116 0.000 1.028 57 D CB 0.724 41.587 40.800 0.105 0.000 1.095 57 D HN 0.660 nan 8.370 nan 0.000 0.539 58 G N -0.665 108.162 108.800 0.044 0.000 2.470 58 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 58 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 58 G C 1.013 175.890 174.900 -0.037 0.000 1.121 58 G CA 0.232 45.339 45.100 0.011 0.000 0.766 58 G HN 0.511 nan 8.290 nan 0.000 0.553 59 N N 0.350 119.005 118.700 -0.075 0.000 2.336 59 N HA 0.105 4.845 4.740 -0.000 0.000 0.189 59 N C 1.662 176.928 175.510 -0.406 0.000 1.113 59 N CA 0.853 53.774 53.050 -0.215 0.000 0.858 59 N CB 0.492 38.863 38.487 -0.193 0.000 0.970 59 N HN 0.388 nan 8.380 nan 0.000 0.471 60 G N 0.561 109.231 108.800 -0.216 0.000 2.141 60 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 60 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 60 G C -0.317 174.618 174.900 0.059 0.000 0.982 60 G CA -0.075 44.957 45.100 -0.115 0.000 0.662 60 G HN 0.535 nan 8.290 nan 0.000 0.527 61 H N -0.615 118.574 119.070 0.198 0.000 2.511 61 H HA 0.565 5.121 4.556 -0.001 0.000 0.346 61 H C 0.975 176.388 175.328 0.141 0.000 1.128 61 H CA -0.891 55.256 56.048 0.165 0.000 1.342 61 H CB 1.083 30.899 29.762 0.091 0.000 1.470 61 H HN 0.165 nan 8.280 nan 0.000 0.546 62 L N 2.668 124.010 121.223 0.199 0.000 2.453 62 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 62 L C -0.281 176.608 176.870 0.031 0.000 1.182 62 L CA -0.296 54.527 54.840 -0.028 0.000 0.858 62 L CB 0.584 42.624 42.059 -0.031 0.000 1.120 62 L HN 0.401 nan 8.230 nan 0.000 0.474 63 V N 5.441 125.348 119.914 -0.011 0.000 2.304 63 V HA 0.175 4.295 4.120 -0.000 0.000 0.262 63 V C 0.958 177.109 176.094 0.095 0.000 1.061 63 V CA -0.227 62.108 62.300 0.058 0.000 0.872 63 V CB 0.714 32.571 31.823 0.057 0.000 1.077 63 V HN 0.702 nan 8.190 nan 0.000 0.480 64 R N 1.936 122.516 120.500 0.134 0.000 2.320 64 R HA 0.074 4.414 4.340 -0.000 0.000 0.211 64 R C 0.377 176.894 176.300 0.363 0.000 0.931 64 R CA 0.371 56.601 56.100 0.217 0.000 1.071 64 R CB 0.102 30.536 30.300 0.224 0.000 1.025 64 R HN 0.812 nan 8.270 nan 0.000 0.495 65 D N -0.918 119.674 120.400 0.320 0.000 2.538 65 D HA 0.004 4.643 4.640 -0.000 0.000 0.231 65 D C -0.284 176.251 176.300 0.392 0.000 1.229 65 D CA -0.397 53.880 54.000 0.461 0.000 0.828 65 D CB 0.079 41.071 40.800 0.320 0.000 1.035 65 D HN -0.092 nan 8.370 nan 0.000 0.495 66 S N 0.017 115.905 115.700 0.312 0.000 2.585 66 S HA 0.493 4.963 4.470 -0.000 0.000 0.273 66 S C -0.366 174.447 174.600 0.356 0.000 1.339 66 S CA -0.834 57.523 58.200 0.261 0.000 1.028 66 S CB 0.861 64.154 63.200 0.156 0.000 0.906 66 S HN 0.267 nan 8.310 nan 0.000 0.528 67 F N 1.426 121.463 119.950 0.145 0.000 2.529 67 F HA 0.723 5.250 4.527 -0.001 0.000 0.320 67 F C -1.777 174.105 175.800 0.137 0.000 1.118 67 F CA -1.214 56.869 58.000 0.137 0.000 0.915 67 F CB 0.987 40.027 39.000 0.067 0.000 1.161 67 F HN 0.466 nan 8.300 nan 0.000 0.445 68 L N 4.684 125.453 121.223 -0.757 0.000 2.354 68 L HA 0.576 4.915 4.340 -0.000 0.000 0.264 68 L C -0.999 175.402 176.870 -0.781 0.000 1.008 68 L CA -0.593 53.890 54.840 -0.595 0.000 0.819 68 L CB 2.342 44.015 42.059 -0.642 0.000 1.339 68 L HN 0.561 nan 8.230 nan 0.000 0.420 69 E N 1.058 121.026 120.200 -0.387 0.000 2.248 69 E HA 0.705 5.055 4.350 -0.000 0.000 0.267 69 E C -1.389 175.079 176.600 -0.220 0.000 0.877 69 E CA -0.855 55.344 56.400 -0.335 0.000 0.759 69 E CB 3.065 32.762 29.700 -0.006 0.000 1.182 69 E HN 0.393 nan 8.360 nan 0.000 0.418 70 V N -0.485 119.234 119.914 -0.325 0.000 2.823 70 V HA 0.660 4.779 4.120 -0.000 0.000 0.312 70 V C -1.090 175.078 176.094 0.124 0.000 1.072 70 V CA -0.832 61.410 62.300 -0.097 0.000 0.937 70 V CB 2.173 33.897 31.823 -0.165 0.000 1.013 70 V HN 0.821 nan 8.190 nan 0.000 0.430 71 W N 5.589 126.921 121.300 0.054 0.000 2.900 71 W HA 0.704 5.364 4.660 0.000 0.000 0.336 71 W C -1.377 175.281 176.519 0.231 0.000 1.064 71 W CA -0.470 56.999 57.345 0.207 0.000 1.237 71 W CB 2.159 31.774 29.460 0.258 0.000 1.391 71 W HN 1.030 nan 8.180 nan 0.000 0.468 72 Q N 3.735 123.463 119.800 -0.121 0.000 2.482 72 Q HA 0.757 5.097 4.340 -0.000 0.000 0.286 72 Q C -1.436 174.194 176.000 -0.617 0.000 1.007 72 Q CA -0.982 54.666 55.803 -0.258 0.000 0.801 72 Q CB 1.917 30.578 28.738 -0.128 0.000 1.455 72 Q HN 0.385 nan 8.270 nan 0.000 0.398 73 A N 1.188 123.448 122.820 -0.933 0.000 2.287 73 A HA 0.469 4.789 4.320 -0.000 0.000 0.273 73 A C -0.341 176.950 177.584 -0.488 0.000 1.091 73 A CA 0.018 51.458 52.037 -0.996 0.000 0.817 73 A CB 0.076 18.498 19.000 -0.964 0.000 1.069 73 A HN 0.863 nan 8.150 nan 0.000 0.492 74 D N -0.172 119.956 120.400 -0.453 0.000 2.414 74 D HA 0.375 5.015 4.640 -0.000 0.000 0.251 74 D C 1.114 177.074 176.300 -0.566 0.000 1.252 74 D CA 0.147 53.700 54.000 -0.744 0.000 0.999 74 D CB 0.406 40.873 40.800 -0.555 0.000 1.093 74 D HN 0.484 nan 8.370 nan 0.000 0.515 75 A N 0.197 122.671 122.820 -0.577 0.000 2.084 75 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 75 A C 1.487 178.904 177.584 -0.279 0.000 1.161 75 A CA 1.422 53.230 52.037 -0.381 0.000 0.653 75 A CB -0.821 17.983 19.000 -0.328 0.000 0.802 75 A HN 0.549 nan 8.150 nan 0.000 0.457 76 N N -0.615 117.928 118.700 -0.262 0.000 2.383 76 N HA 0.226 4.965 4.740 -0.000 0.000 0.192 76 N C 0.952 176.347 175.510 -0.191 0.000 1.141 76 N CA 0.903 53.840 53.050 -0.187 0.000 0.851 76 N CB 0.043 38.444 38.487 -0.143 0.000 0.976 76 N HN 0.602 nan 8.380 nan 0.000 0.465 77 G N 0.869 109.513 108.800 -0.260 0.000 2.272 77 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 77 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 77 G C -0.252 174.489 174.900 -0.265 0.000 1.067 77 G CA 0.258 45.195 45.100 -0.272 0.000 0.902 77 G HN 0.457 nan 8.290 nan 0.000 0.500 78 E N -0.831 119.182 120.200 -0.311 0.000 2.248 78 E HA 0.635 4.985 4.350 -0.000 0.000 0.267 78 E C -0.733 175.683 176.600 -0.307 0.000 0.877 78 E CA -1.110 55.164 56.400 -0.210 0.000 0.759 78 E CB 1.071 30.703 29.700 -0.112 0.000 1.182 78 E HN 0.193 nan 8.360 nan 0.000 0.418 79 Y N 2.467 122.715 120.300 -0.088 0.000 2.383 79 Y HA 0.168 4.718 4.550 -0.000 0.000 0.344 79 Y C 0.026 175.911 175.900 -0.026 0.000 0.986 79 Y CA -0.394 57.612 58.100 -0.158 0.000 1.175 79 Y CB 1.231 39.623 38.460 -0.114 0.000 1.152 79 Y HN 0.315 nan 8.280 nan 0.000 0.511 80 Q N 4.151 124.007 119.800 0.093 0.000 2.571 80 Q HA 0.065 4.405 4.340 -0.000 0.000 0.222 80 Q C 0.362 176.523 176.000 0.268 0.000 1.167 80 Q CA -0.207 55.689 55.803 0.156 0.000 0.966 80 Q CB 0.689 29.511 28.738 0.140 0.000 1.274 80 Q HN 0.824 nan 8.270 nan 0.000 0.552 81 D N 0.499 121.116 120.400 0.362 0.000 2.194 81 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 81 D C 0.399 176.872 176.300 0.289 0.000 0.964 81 D CA 0.272 54.545 54.000 0.456 0.000 0.846 81 D CB 0.104 41.137 40.800 0.387 0.000 0.962 81 D HN 0.277 nan 8.370 nan 0.000 0.490 82 A N 0.663 123.602 122.820 0.199 0.000 2.785 82 A HA 0.106 4.426 4.320 -0.000 0.000 0.294 82 A C -0.638 177.040 177.584 0.156 0.000 1.597 82 A CA -0.425 51.700 52.037 0.147 0.000 1.283 82 A CB -1.554 17.506 19.000 0.099 0.000 1.088 82 A HN 0.298 nan 8.150 nan 0.000 0.568 83 Y N 3.305 123.653 120.300 0.080 0.000 2.569 83 Y HA 0.244 4.793 4.550 -0.000 0.000 0.332 83 Y C 0.278 176.214 175.900 0.059 0.000 1.120 83 Y CA 0.872 59.020 58.100 0.079 0.000 1.416 83 Y CB 0.228 38.732 38.460 0.073 0.000 1.210 83 Y HN 0.702 nan 8.280 nan 0.000 0.528 84 N N 5.551 124.069 118.700 -0.304 0.000 2.371 84 N HA 0.139 4.879 4.740 -0.000 0.000 0.280 84 N C -0.254 175.092 175.510 -0.274 0.000 1.084 84 N CA -0.526 52.436 53.050 -0.147 0.000 0.892 84 N CB 1.323 39.781 38.487 -0.049 0.000 1.653 84 N HN 0.820 nan 8.380 nan 0.000 0.480 85 L N 1.813 122.968 121.223 -0.114 0.000 2.362 85 L HA 0.021 4.360 4.340 -0.000 0.000 0.219 85 L C 1.519 178.360 176.870 -0.048 0.000 1.134 85 L CA 0.977 55.775 54.840 -0.070 0.000 0.807 85 L CB 0.074 42.158 42.059 0.042 0.000 0.927 85 L HN 0.611 nan 8.230 nan 0.000 0.447 86 E N -0.524 119.653 120.200 -0.040 0.000 2.230 86 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 86 E C 0.387 176.973 176.600 -0.023 0.000 0.987 86 E CA -0.215 56.175 56.400 -0.016 0.000 0.841 86 E CB 0.218 29.917 29.700 -0.002 0.000 0.783 86 E HN 0.396 nan 8.360 nan 0.000 0.481 87 N N 0.416 119.082 118.700 -0.057 0.000 2.345 87 N HA -0.069 4.670 4.740 -0.000 0.000 0.243 87 N C 0.462 175.964 175.510 -0.013 0.000 1.246 87 N CA 0.374 53.398 53.050 -0.044 0.000 0.863 87 N CB 0.898 39.322 38.487 -0.105 0.000 1.096 87 N HN 0.079 nan 8.380 nan 0.000 0.446 88 A N 1.415 124.259 122.820 0.040 0.000 1.970 88 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 88 A C 0.335 178.011 177.584 0.153 0.000 1.170 88 A CA 0.882 52.970 52.037 0.085 0.000 0.645 88 A CB -0.046 19.009 19.000 0.092 0.000 0.816 88 A HN 0.557 nan 8.150 nan 0.000 0.447 89 F N 0.018 119.942 119.950 -0.044 0.000 2.569 89 F HA 0.551 5.077 4.527 -0.000 0.000 0.312 89 F C -1.475 174.285 175.800 -0.068 0.000 1.109 89 F CA -1.513 56.451 58.000 -0.061 0.000 0.919 89 F CB 1.535 40.486 39.000 -0.081 0.000 1.211 89 F HN -0.051 nan 8.300 nan 0.000 0.446 90 N N 3.033 121.109 118.700 -1.039 0.000 2.296 90 N HA 0.212 4.951 4.740 -0.000 0.000 0.294 90 N C -0.139 174.733 175.510 -1.064 0.000 1.033 90 N CA -0.381 52.232 53.050 -0.728 0.000 0.839 90 N CB 2.211 40.413 38.487 -0.475 0.000 1.395 90 N HN 0.568 nan 8.380 nan 0.000 0.479 91 S N 0.670 116.099 115.700 -0.451 0.000 2.481 91 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 91 S C 0.255 174.922 174.600 0.112 0.000 0.996 91 S CA 0.527 58.558 58.200 -0.281 0.000 0.942 91 S CB -0.081 62.849 63.200 -0.451 0.000 0.768 91 S HN 0.534 nan 8.310 nan 0.000 0.520 92 F N 0.703 120.803 119.950 0.249 0.000 2.522 92 F HA 0.693 5.220 4.527 -0.001 0.000 0.324 92 F C 0.218 176.180 175.800 0.270 0.000 1.077 92 F CA -0.381 57.865 58.000 0.410 0.000 0.944 92 F CB 1.455 40.755 39.000 0.499 0.000 1.175 92 F HN 0.006 nan 8.300 nan 0.000 0.468 93 G N 4.226 112.626 108.800 -0.666 0.000 2.660 93 G HA2 0.636 4.596 3.960 -0.000 0.000 0.290 93 G HA3 0.636 4.596 3.960 -0.000 0.000 0.290 93 G C -2.020 172.433 174.900 -0.744 0.000 1.432 93 G CA -1.114 43.711 45.100 -0.459 0.000 0.807 93 G HN 0.683 nan 8.290 nan 0.000 0.485 94 R N -0.642 119.616 120.500 -0.404 0.000 2.725 94 R HA 0.811 5.150 4.340 -0.000 0.000 0.277 94 R C -1.185 174.725 176.300 -0.651 0.000 0.987 94 R CA -0.751 55.109 56.100 -0.399 0.000 0.901 94 R CB 2.484 32.844 30.300 0.100 0.000 1.207 94 R HN 0.646 nan 8.270 nan 0.000 0.463 95 T N -0.286 113.841 114.554 -0.712 0.000 2.762 95 T HA 0.820 5.170 4.350 -0.000 0.000 0.301 95 T C -1.831 172.705 174.700 -0.274 0.000 1.299 95 T CA -0.316 61.311 62.100 -0.789 0.000 1.005 95 T CB 1.961 70.509 68.868 -0.533 0.000 1.377 95 T HN 0.749 nan 8.240 nan 0.000 0.504 96 A N 0.903 123.756 122.820 0.056 0.000 2.610 96 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 96 A C -0.330 177.427 177.584 0.288 0.000 1.086 96 A CA -0.357 51.860 52.037 0.300 0.000 0.677 96 A CB 1.057 20.452 19.000 0.658 0.000 1.278 96 A HN 1.196 nan 8.150 nan 0.000 0.414 97 T N -0.244 114.473 114.554 0.272 0.000 2.837 97 T HA 0.578 4.927 4.350 -0.000 0.000 0.285 97 T C 0.445 175.167 174.700 0.037 0.000 0.984 97 T CA 0.272 62.496 62.100 0.208 0.000 1.049 97 T CB 0.626 69.634 68.868 0.233 0.000 0.947 97 T HN 1.495 nan 8.240 nan 0.000 0.472 98 T N 1.275 115.827 114.554 -0.004 0.000 2.940 98 T HA 0.158 4.508 4.350 -0.000 0.000 0.309 98 T C 0.683 175.367 174.700 -0.026 0.000 1.056 98 T CA -0.604 61.424 62.100 -0.121 0.000 1.137 98 T CB -0.075 68.774 68.868 -0.032 0.000 0.976 98 T HN 0.430 nan 8.240 nan 0.000 0.547 99 F N 1.389 121.355 119.950 0.025 0.000 2.365 99 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 99 F C 2.087 177.902 175.800 0.024 0.000 1.090 99 F CA 0.470 58.483 58.000 0.021 0.000 1.408 99 F CB -0.707 38.297 39.000 0.006 0.000 1.060 99 F HN 0.713 nan 8.300 nan 0.000 0.534 100 D N 0.271 120.770 120.400 0.164 0.000 2.297 100 D HA 0.016 4.655 4.640 -0.000 0.000 0.233 100 D C 2.206 178.549 176.300 0.072 0.000 1.056 100 D CA 0.993 55.055 54.000 0.104 0.000 0.938 100 D CB -1.054 39.792 40.800 0.077 0.000 1.048 100 D HN 0.117 nan 8.370 nan 0.000 0.442 101 A N 0.205 123.054 122.820 0.047 0.000 1.930 101 A HA 0.265 4.584 4.320 -0.000 0.000 0.217 101 A C 2.020 179.617 177.584 0.022 0.000 1.175 101 A CA 2.300 54.354 52.037 0.028 0.000 0.627 101 A CB -1.129 17.878 19.000 0.011 0.000 0.815 101 A HN 0.911 nan 8.150 nan 0.000 0.443 102 G N -0.851 107.971 108.800 0.037 0.000 2.182 102 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.248 102 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.248 102 G C -0.119 174.792 174.900 0.019 0.000 1.042 102 G CA 0.581 45.707 45.100 0.043 0.000 0.775 102 G HN 0.817 nan 8.290 nan 0.000 0.501 103 E N -0.112 120.090 120.200 0.004 0.000 2.227 103 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 103 E C 0.435 177.032 176.600 -0.005 0.000 0.907 103 E CA -1.431 54.924 56.400 -0.075 0.000 0.786 103 E CB 1.197 30.820 29.700 -0.129 0.000 1.191 103 E HN 0.429 nan 8.360 nan 0.000 0.411 104 W N 2.355 123.641 121.300 -0.022 0.000 2.706 104 W HA 0.651 5.311 4.660 -0.000 0.000 0.346 104 W C -1.079 175.402 176.519 -0.064 0.000 1.071 104 W CA -0.964 56.354 57.345 -0.045 0.000 1.206 104 W CB 0.819 30.244 29.460 -0.058 0.000 1.413 104 W HN 0.557 nan 8.180 nan 0.000 0.542 105 T N 0.367 115.011 114.554 0.150 0.000 2.903 105 T HA 0.700 5.050 4.350 -0.000 0.000 0.299 105 T C -1.780 172.943 174.700 0.038 0.000 1.093 105 T CA -0.713 61.371 62.100 -0.027 0.000 1.002 105 T CB 2.271 71.060 68.868 -0.131 0.000 1.127 105 T HN 0.619 nan 8.240 nan 0.000 0.488 106 L N 1.551 122.724 121.223 -0.083 0.000 2.434 106 L HA 0.591 4.930 4.340 -0.000 0.000 0.260 106 L C -1.472 175.206 176.870 -0.321 0.000 0.983 106 L CA -0.482 54.295 54.840 -0.105 0.000 0.820 106 L CB 2.176 44.297 42.059 0.102 0.000 1.361 106 L HN 0.891 nan 8.230 nan 0.000 0.410 107 H N 3.119 122.214 119.070 0.042 0.000 2.587 107 H HA 0.589 5.145 4.556 -0.000 0.000 0.325 107 H C -0.717 174.653 175.328 0.071 0.000 1.012 107 H CA -0.302 55.788 56.048 0.070 0.000 1.213 107 H CB 1.894 31.700 29.762 0.072 0.000 1.431 107 H HN 0.714 nan 8.280 nan 0.000 0.492 108 T N 1.560 116.202 114.554 0.146 0.000 2.612 108 T HA 0.462 4.811 4.350 -0.000 0.000 0.296 108 T C -1.085 173.607 174.700 -0.012 0.000 1.148 108 T CA -0.430 61.748 62.100 0.130 0.000 1.077 108 T CB 1.184 70.142 68.868 0.149 0.000 1.591 108 T HN 0.369 nan 8.240 nan 0.000 0.479 109 V N 0.496 120.361 119.914 -0.081 0.000 2.769 109 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 109 V C -0.345 175.615 176.094 -0.224 0.000 1.061 109 V CA -1.079 61.056 62.300 -0.275 0.000 0.931 109 V CB 1.480 32.998 31.823 -0.509 0.000 1.010 109 V HN 0.964 nan 8.190 nan 0.000 0.433 110 K N 4.910 125.158 120.400 -0.254 0.000 2.447 110 K HA 0.337 4.656 4.320 -0.000 0.000 0.281 110 K C -2.267 174.113 176.600 -0.368 0.000 1.031 110 K CA -1.240 54.818 56.287 -0.382 0.000 1.019 110 K CB 0.616 32.808 32.500 -0.513 0.000 0.918 110 K HN 0.723 nan 8.250 nan 0.000 0.476 111 P HA 0.071 nan 4.420 nan 0.000 0.275 111 P C -0.199 176.913 177.300 -0.314 0.000 1.228 111 P CA -0.347 62.555 63.100 -0.331 0.000 0.786 111 P CB 1.105 32.634 31.700 -0.285 0.000 0.927 112 G N 1.560 110.170 108.800 -0.317 0.000 2.599 112 G HA2 0.344 4.304 3.960 -0.000 0.000 0.264 112 G HA3 0.344 4.304 3.960 -0.000 0.000 0.264 112 G C -0.409 174.363 174.900 -0.213 0.000 1.200 112 G CA -0.567 44.387 45.100 -0.243 0.000 0.896 112 G HN 0.370 nan 8.290 nan 0.000 0.536 113 V N 0.175 120.008 119.914 -0.136 0.000 2.614 113 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 113 V C 0.638 176.694 176.094 -0.063 0.000 1.049 113 V CA -0.169 62.088 62.300 -0.071 0.000 1.038 113 V CB 0.964 32.767 31.823 -0.033 0.000 0.980 113 V HN 0.741 nan 8.190 nan 0.000 0.481 114 V N 2.356 122.266 119.914 -0.008 0.000 2.914 114 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 114 V C -0.517 175.622 176.094 0.076 0.000 1.084 114 V CA -1.135 61.186 62.300 0.034 0.000 0.963 114 V CB 2.279 34.145 31.823 0.072 0.000 1.025 114 V HN 0.712 nan 8.190 nan 0.000 0.432 115 N N 3.289 122.026 118.700 0.062 0.000 2.498 115 N HA 0.406 5.145 4.740 -0.000 0.000 0.287 115 N C -0.123 175.419 175.510 0.053 0.000 1.097 115 N CA -0.362 52.718 53.050 0.050 0.000 0.973 115 N CB 0.919 39.426 38.487 0.033 0.000 1.153 115 N HN 1.042 nan 8.380 nan 0.000 0.472 116 N N 0.206 118.926 118.700 0.034 0.000 2.322 116 N HA 0.175 4.915 4.740 -0.000 0.000 0.270 116 N C 0.689 176.205 175.510 0.010 0.000 1.286 116 N CA -0.265 52.793 53.050 0.013 0.000 0.948 116 N CB -0.066 38.417 38.487 -0.007 0.000 1.164 116 N HN 0.408 nan 8.380 nan 0.000 0.551 117 A N -0.860 121.959 122.820 -0.002 0.000 2.019 117 A HA 0.082 4.401 4.320 -0.000 0.000 0.219 117 A C 1.996 179.582 177.584 0.003 0.000 1.164 117 A CA 1.816 53.854 52.037 0.001 0.000 0.644 117 A CB -1.282 17.714 19.000 -0.006 0.000 0.805 117 A HN 0.871 nan 8.150 nan 0.000 0.449 118 A N -1.979 120.842 122.820 0.001 0.000 2.238 118 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 118 A C 1.769 179.357 177.584 0.006 0.000 1.177 118 A CA 1.213 53.252 52.037 0.003 0.000 0.804 118 A CB -0.769 18.231 19.000 0.000 0.000 0.823 118 A HN 1.825 nan 8.150 nan 0.000 0.482 119 G N -1.806 106.999 108.800 0.009 0.000 2.157 119 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.239 119 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.239 119 G C 0.105 175.012 174.900 0.012 0.000 0.982 119 G CA 0.062 45.168 45.100 0.011 0.000 0.650 119 G HN 0.802 nan 8.290 nan 0.000 0.527 120 V N 1.765 121.686 119.914 0.012 0.000 2.509 120 V HA 0.505 4.625 4.120 -0.000 0.000 0.284 120 V C -1.662 174.445 176.094 0.022 0.000 1.047 120 V CA -1.680 60.628 62.300 0.013 0.000 0.952 120 V CB 1.566 33.394 31.823 0.008 0.000 0.988 120 V HN 0.122 nan 8.190 nan 0.000 0.469 121 P HA 0.325 nan 4.420 nan 0.000 0.275 121 P C -0.579 176.757 177.300 0.059 0.000 1.227 121 P CA -0.191 62.933 63.100 0.040 0.000 0.781 121 P CB 0.515 32.233 31.700 0.030 0.000 0.906 122 M N 1.783 121.443 119.600 0.100 0.000 2.423 122 M HA 0.543 5.022 4.480 -0.000 0.000 0.335 122 M C 0.515 176.951 176.300 0.227 0.000 1.177 122 M CA -0.882 54.512 55.300 0.157 0.000 1.038 122 M CB 1.763 34.471 32.600 0.179 0.000 1.641 122 M HN 0.314 nan 8.290 nan 0.000 0.455 123 A N 3.112 126.108 122.820 0.294 0.000 2.448 123 A HA 0.407 4.727 4.320 -0.000 0.000 0.239 123 A C -2.441 175.389 177.584 0.411 0.000 1.080 123 A CA -1.017 51.210 52.037 0.317 0.000 0.779 123 A CB -0.821 18.370 19.000 0.318 0.000 1.026 123 A HN 0.449 nan 8.150 nan 0.000 0.499 124 P HA 0.149 nan 4.420 nan 0.000 0.264 124 P C -0.577 176.834 177.300 0.186 0.000 1.183 124 P CA 0.978 64.147 63.100 0.114 0.000 0.763 124 P CB 0.259 31.978 31.700 0.032 0.000 0.807 125 H N 1.404 120.435 119.070 -0.066 0.000 3.042 125 H HA 0.495 5.051 4.556 -0.000 0.000 0.346 125 H C -1.460 173.732 175.328 -0.227 0.000 1.294 125 H CA -0.980 54.855 56.048 -0.356 0.000 1.141 125 H CB 0.706 29.945 29.762 -0.871 0.000 1.872 125 H HN 0.162 nan 8.280 nan 0.000 0.541 126 I N 2.283 122.715 120.570 -0.230 0.000 2.406 126 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 126 I C -0.288 175.817 176.117 -0.019 0.000 0.999 126 I CA -0.803 60.418 61.300 -0.133 0.000 1.124 126 I CB 1.536 39.438 38.000 -0.164 0.000 1.289 126 I HN 0.383 nan 8.210 nan 0.000 0.441 127 N N 7.484 126.267 118.700 0.138 0.000 2.514 127 N HA 0.527 5.267 4.740 -0.000 0.000 0.277 127 N C -0.704 174.921 175.510 0.191 0.000 1.126 127 N CA -0.056 53.130 53.050 0.226 0.000 0.978 127 N CB 2.230 40.922 38.487 0.342 0.000 1.106 127 N HN 0.442 nan 8.380 nan 0.000 0.461 128 I N 0.691 121.389 120.570 0.215 0.000 2.582 128 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 128 I C -0.340 175.904 176.117 0.211 0.000 1.066 128 I CA -0.548 60.836 61.300 0.139 0.000 1.053 128 I CB 2.056 40.109 38.000 0.088 0.000 1.241 128 I HN 0.238 nan 8.210 nan 0.000 0.421 129 S N 5.724 121.495 115.700 0.120 0.000 2.478 129 S HA 0.597 5.066 4.470 -0.000 0.000 0.312 129 S C -0.854 173.647 174.600 -0.165 0.000 1.094 129 S CA -0.449 57.764 58.200 0.022 0.000 1.081 129 S CB 1.633 64.923 63.200 0.150 0.000 1.007 129 S HN 0.396 nan 8.310 nan 0.000 0.475 130 L N 4.284 125.308 121.223 -0.332 0.000 2.322 130 L HA 0.787 5.127 4.340 -0.000 0.000 0.281 130 L C -1.800 174.805 176.870 -0.441 0.000 1.014 130 L CA -0.153 54.532 54.840 -0.259 0.000 0.815 130 L CB 0.404 42.372 42.059 -0.151 0.000 1.247 130 L HN 0.509 nan 8.230 nan 0.000 0.421 131 F N 4.223 124.198 119.950 0.042 0.000 2.563 131 F HA 0.946 5.473 4.527 -0.001 0.000 0.316 131 F C 0.248 176.098 175.800 0.083 0.000 1.076 131 F CA -0.095 57.960 58.000 0.091 0.000 0.921 131 F CB 2.065 41.176 39.000 0.186 0.000 1.209 131 F HN 0.777 nan 8.300 nan 0.000 0.462 132 A N 1.631 124.581 122.820 0.216 0.000 2.489 132 A HA 0.540 4.859 4.320 -0.000 0.000 0.293 132 A C -1.259 176.361 177.584 0.061 0.000 1.004 132 A CA -1.086 51.027 52.037 0.127 0.000 0.626 132 A CB 1.018 20.079 19.000 0.102 0.000 1.345 132 A HN 0.821 nan 8.150 nan 0.000 0.447 133 R N 0.264 120.780 120.500 0.026 0.000 2.522 133 R HA 0.393 4.733 4.340 -0.000 0.000 0.284 133 R C 1.180 177.477 176.300 -0.006 0.000 1.032 133 R CA 1.896 57.986 56.100 -0.016 0.000 1.049 133 R CB -0.021 30.254 30.300 -0.042 0.000 0.956 133 R HN 2.489 nan 8.270 nan 0.000 0.422 134 G N 3.888 112.680 108.800 -0.014 0.000 2.195 134 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 134 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 134 G C 0.105 174.989 174.900 -0.027 0.000 0.984 134 G CA 0.127 45.217 45.100 -0.016 0.000 0.633 134 G HN 0.581 nan 8.290 nan 0.000 0.525 135 I N 2.024 122.578 120.570 -0.026 0.000 2.371 135 I HA 0.251 4.421 4.170 -0.000 0.000 0.282 135 I C 1.039 177.135 176.117 -0.035 0.000 1.031 135 I CA -0.999 60.267 61.300 -0.057 0.000 1.180 135 I CB 1.112 39.061 38.000 -0.084 0.000 1.336 135 I HN -0.050 nan 8.210 nan 0.000 0.467 136 N N 5.236 123.908 118.700 -0.048 0.000 2.120 136 N HA -0.032 4.707 4.740 -0.000 0.000 0.188 136 N C 0.382 175.882 175.510 -0.016 0.000 1.024 136 N CA 1.422 54.456 53.050 -0.026 0.000 0.852 136 N CB 0.545 39.012 38.487 -0.034 0.000 1.003 136 N HN 0.510 nan 8.380 nan 0.000 0.424 137 I N 1.499 122.023 120.570 -0.077 0.000 2.582 137 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 137 I C -0.312 175.642 176.117 -0.272 0.000 1.066 137 I CA -0.919 60.315 61.300 -0.111 0.000 1.053 137 I CB 1.510 39.411 38.000 -0.165 0.000 1.241 137 I HN 0.138 nan 8.210 nan 0.000 0.421 138 H N 6.624 125.468 119.070 -0.376 0.000 2.929 138 H HA 0.192 4.748 4.556 -0.001 0.000 0.358 138 H C -1.303 173.601 175.328 -0.706 0.000 1.111 138 H CA -0.211 55.396 56.048 -0.736 0.000 1.409 138 H CB 0.438 29.292 29.762 -1.512 0.000 1.373 138 H HN 0.471 nan 8.280 nan 0.000 0.610 139 L N 3.147 123.965 121.223 -0.675 0.000 2.307 139 L HA 0.227 4.567 4.340 -0.000 0.000 0.282 139 L C 0.358 176.992 176.870 -0.394 0.000 1.051 139 L CA -0.609 53.835 54.840 -0.659 0.000 0.804 139 L CB 0.911 42.368 42.059 -1.004 0.000 1.197 139 L HN 0.565 nan 8.230 nan 0.000 0.431 140 H N 1.397 120.475 119.070 0.012 0.000 2.457 140 H HA 0.508 5.064 4.556 -0.001 0.000 0.335 140 H C -0.439 175.174 175.328 0.476 0.000 1.115 140 H CA -0.198 56.012 56.048 0.271 0.000 1.219 140 H CB 2.267 32.234 29.762 0.341 0.000 1.471 140 H HN 0.501 nan 8.280 nan 0.000 0.491 141 T N 2.093 117.010 114.554 0.605 0.000 2.792 141 T HA 0.501 4.850 4.350 -0.000 0.000 0.303 141 T C -0.889 174.098 174.700 0.478 0.000 1.310 141 T CA -0.766 61.616 62.100 0.470 0.000 1.007 141 T CB 1.833 70.898 68.868 0.328 0.000 1.335 141 T HN 0.602 nan 8.240 nan 0.000 0.504 142 R N 1.158 121.910 120.500 0.421 0.000 2.750 142 R HA 0.649 4.989 4.340 -0.000 0.000 0.281 142 R C -1.181 175.004 176.300 -0.191 0.000 0.972 142 R CA -0.845 55.336 56.100 0.135 0.000 0.912 142 R CB 2.070 32.413 30.300 0.072 0.000 1.187 142 R HN 0.514 nan 8.270 nan 0.000 0.464 143 L N 3.251 124.151 121.223 -0.539 0.000 2.287 143 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 143 L C -1.488 174.879 176.870 -0.840 0.000 1.022 143 L CA -0.542 53.691 54.840 -1.012 0.000 0.814 143 L CB 0.552 41.871 42.059 -1.234 0.000 1.217 143 L HN 0.577 nan 8.230 nan 0.000 0.420 144 Y N 3.614 123.580 120.300 -0.555 0.000 2.528 144 Y HA 0.534 5.084 4.550 -0.001 0.000 0.335 144 Y C -0.637 174.954 175.900 -0.515 0.000 1.093 144 Y CA -0.432 57.443 58.100 -0.375 0.000 1.134 144 Y CB 1.767 40.181 38.460 -0.077 0.000 1.253 144 Y HN 0.361 nan 8.280 nan 0.000 0.478 145 F N 1.123 121.100 119.950 0.045 0.000 2.436 145 F HA 0.210 4.737 4.527 -0.000 0.000 0.340 145 F C 1.049 176.902 175.800 0.088 0.000 1.113 145 F CA -1.256 56.704 58.000 -0.068 0.000 1.022 145 F CB 1.002 39.806 39.000 -0.326 0.000 1.128 145 F HN 0.578 nan 8.300 nan 0.000 0.466 146 D N 0.582 121.178 120.400 0.328 0.000 2.265 146 D HA -0.222 4.418 4.640 -0.000 0.000 0.208 146 D C 0.828 177.259 176.300 0.219 0.000 0.977 146 D CA 1.243 55.389 54.000 0.243 0.000 0.871 146 D CB -0.526 40.401 40.800 0.212 0.000 0.925 146 D HN 0.603 nan 8.370 nan 0.000 0.485 147 D N -0.237 120.333 120.400 0.282 0.000 2.370 147 D HA -0.028 4.611 4.640 -0.000 0.000 0.230 147 D C 0.219 176.598 176.300 0.133 0.000 1.143 147 D CA -0.074 54.039 54.000 0.190 0.000 0.834 147 D CB -0.175 40.749 40.800 0.207 0.000 0.944 147 D HN 0.158 nan 8.370 nan 0.000 0.504 148 E N -0.081 120.204 120.200 0.141 0.000 3.105 148 E HA 0.283 4.633 4.350 -0.000 0.000 0.198 148 E C 1.155 177.805 176.600 0.082 0.000 0.976 148 E CA -0.164 56.298 56.400 0.103 0.000 1.219 148 E CB 0.939 30.722 29.700 0.138 0.000 1.081 148 E HN 0.264 nan 8.360 nan 0.000 0.464 149 A N 1.063 123.925 122.820 0.069 0.000 1.896 149 A HA -0.339 3.981 4.320 -0.000 0.000 0.220 149 A C 2.162 179.760 177.584 0.023 0.000 1.206 149 A CA 1.924 53.986 52.037 0.041 0.000 0.647 149 A CB -0.400 18.623 19.000 0.037 0.000 0.828 149 A HN 0.276 nan 8.150 nan 0.000 0.455 150 Q N -1.202 118.612 119.800 0.024 0.000 2.062 150 Q HA -0.216 4.124 4.340 -0.000 0.000 0.209 150 Q C 2.453 178.461 176.000 0.013 0.000 0.996 150 Q CA 1.949 57.760 55.803 0.015 0.000 0.859 150 Q CB -0.384 28.362 28.738 0.014 0.000 0.920 150 Q HN 0.727 nan 8.270 nan 0.000 0.415 151 A N 1.004 123.839 122.820 0.026 0.000 1.873 151 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 151 A C 1.698 179.291 177.584 0.015 0.000 1.186 151 A CA 1.561 53.618 52.037 0.033 0.000 0.616 151 A CB -0.587 18.450 19.000 0.061 0.000 0.823 151 A HN 0.369 nan 8.150 nan 0.000 0.442 152 N N 0.882 119.583 118.700 0.003 0.000 2.149 152 N HA -0.152 4.587 4.740 -0.000 0.000 0.188 152 N C 1.759 177.210 175.510 -0.099 0.000 1.019 152 N CA 1.585 54.580 53.050 -0.092 0.000 0.857 152 N CB -0.624 37.800 38.487 -0.105 0.000 0.997 152 N HN 0.498 nan 8.380 nan 0.000 0.426 153 A N 1.052 123.844 122.820 -0.047 0.000 1.972 153 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 153 A C 1.961 179.523 177.584 -0.037 0.000 1.169 153 A CA 1.267 53.281 52.037 -0.040 0.000 0.635 153 A CB -0.053 18.935 19.000 -0.019 0.000 0.810 153 A HN 0.052 nan 8.150 nan 0.000 0.446 154 K N -0.924 119.460 120.400 -0.027 0.000 2.393 154 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 154 K C 0.456 177.045 176.600 -0.019 0.000 1.026 154 K CA -0.085 56.192 56.287 -0.017 0.000 1.064 154 K CB -1.124 31.375 32.500 -0.002 0.000 0.833 154 K HN 0.447 nan 8.250 nan 0.000 0.521 155 C N 4.785 124.062 119.300 -0.038 0.000 2.592 155 C HA 0.055 4.515 4.460 -0.000 0.000 0.408 155 C C -0.667 174.302 174.990 -0.035 0.000 1.436 155 C CA -1.440 57.560 59.018 -0.030 0.000 1.595 155 C CB 0.304 27.998 27.740 -0.075 0.000 2.487 155 C HN 0.296 nan 8.230 nan 0.000 0.610 156 P HA -0.074 nan 4.420 nan 0.000 0.223 156 P C 1.411 178.693 177.300 -0.030 0.000 1.151 156 P CA 1.286 64.374 63.100 -0.019 0.000 0.787 156 P CB 0.134 31.826 31.700 -0.013 0.000 0.788 157 V N -0.043 119.847 119.914 -0.040 0.000 2.331 157 V HA -0.127 3.993 4.120 -0.000 0.000 0.242 157 V C 2.576 178.666 176.094 -0.006 0.000 1.034 157 V CA 1.026 63.289 62.300 -0.062 0.000 1.027 157 V CB -1.171 30.562 31.823 -0.150 0.000 0.667 157 V HN -0.006 nan 8.190 nan 0.000 0.457 158 L N 0.802 121.997 121.223 -0.047 0.000 2.127 158 L HA -0.118 4.221 4.340 -0.000 0.000 0.211 158 L C 2.032 178.880 176.870 -0.036 0.000 1.089 158 L CA 1.788 56.575 54.840 -0.089 0.000 0.757 158 L CB -1.040 40.800 42.059 -0.365 0.000 0.899 158 L HN 0.375 nan 8.230 nan 0.000 0.434 159 N N -0.986 117.693 118.700 -0.035 0.000 2.494 159 N HA -0.050 4.689 4.740 -0.000 0.000 0.182 159 N C 1.671 177.186 175.510 0.008 0.000 1.076 159 N CA 0.530 53.570 53.050 -0.017 0.000 0.908 159 N CB 0.132 38.606 38.487 -0.022 0.000 0.967 159 N HN 0.399 nan 8.380 nan 0.000 0.449 160 L N 0.861 122.100 121.223 0.027 0.000 2.395 160 L HA 0.115 4.454 4.340 -0.000 0.000 0.218 160 L C 0.668 177.579 176.870 0.069 0.000 1.130 160 L CA 0.325 55.193 54.840 0.047 0.000 0.826 160 L CB -0.002 42.088 42.059 0.052 0.000 0.941 160 L HN 0.032 nan 8.230 nan 0.000 0.451 161 I N 0.283 120.899 120.570 0.077 0.000 2.436 161 I HA -0.049 4.121 4.170 -0.000 0.000 0.289 161 I C 1.391 177.527 176.117 0.031 0.000 1.083 161 I CA 0.052 61.393 61.300 0.068 0.000 1.372 161 I CB 0.866 38.905 38.000 0.065 0.000 1.408 161 I HN 0.170 nan 8.210 nan 0.000 0.516 162 E N 4.171 124.388 120.200 0.027 0.000 2.048 162 E HA -0.203 4.146 4.350 -0.000 0.000 0.202 162 E C 0.339 176.942 176.600 0.005 0.000 1.021 162 E CA 1.269 57.678 56.400 0.015 0.000 0.825 162 E CB 0.150 29.859 29.700 0.014 0.000 0.756 162 E HN 0.556 nan 8.360 nan 0.000 0.454 163 Q N 0.144 119.945 119.800 0.001 0.000 2.349 163 Q HA 0.106 4.446 4.340 -0.000 0.000 0.254 163 Q C -1.944 174.049 176.000 -0.010 0.000 0.980 163 Q CA -1.706 54.093 55.803 -0.006 0.000 0.924 163 Q CB 1.090 29.822 28.738 -0.010 0.000 1.209 163 Q HN 0.056 nan 8.270 nan 0.000 0.445 164 P HA -0.245 nan 4.420 nan 0.000 0.218 164 P C 0.717 178.006 177.300 -0.017 0.000 1.152 164 P CA 1.556 64.647 63.100 -0.014 0.000 0.857 164 P CB 0.482 32.175 31.700 -0.012 0.000 0.787 165 Q N -1.028 118.762 119.800 -0.017 0.000 2.170 165 Q HA -0.083 4.256 4.340 -0.000 0.000 0.203 165 Q C 2.094 178.078 176.000 -0.027 0.000 0.976 165 Q CA 1.249 57.040 55.803 -0.020 0.000 0.858 165 Q CB -0.695 28.031 28.738 -0.020 0.000 0.907 165 Q HN 0.317 nan 8.270 nan 0.000 0.433 166 R N 0.283 120.764 120.500 -0.031 0.000 2.148 166 R HA 0.054 4.394 4.340 -0.000 0.000 0.223 166 R C 2.084 178.359 176.300 -0.042 0.000 1.088 166 R CA 0.721 56.794 56.100 -0.046 0.000 0.985 166 R CB -0.088 30.182 30.300 -0.051 0.000 0.880 166 R HN 0.244 nan 8.270 nan 0.000 0.451 167 R N 0.816 121.301 120.500 -0.025 0.000 2.115 167 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 167 R C 1.884 178.180 176.300 -0.008 0.000 1.111 167 R CA 1.199 57.286 56.100 -0.020 0.000 0.976 167 R CB -0.084 30.195 30.300 -0.036 0.000 0.870 167 R HN 0.310 nan 8.270 nan 0.000 0.445 168 E N -0.198 119.999 120.200 -0.006 0.000 2.153 168 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 168 E C 1.873 178.494 176.600 0.036 0.000 0.988 168 E CA 1.694 58.102 56.400 0.014 0.000 0.811 168 E CB -0.007 29.696 29.700 0.004 0.000 0.746 168 E HN 0.440 nan 8.360 nan 0.000 0.466 169 T N -0.964 113.594 114.554 0.007 0.000 2.977 169 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 169 T C 1.593 176.358 174.700 0.107 0.000 1.105 169 T CA 0.714 62.811 62.100 -0.005 0.000 1.116 169 T CB -0.142 68.669 68.868 -0.095 0.000 0.878 169 T HN 0.109 nan 8.240 nan 0.000 0.509 170 L N -0.128 121.198 121.223 0.171 0.000 2.592 170 L HA 0.444 4.783 4.340 -0.000 0.000 0.227 170 L C 0.264 177.343 176.870 0.348 0.000 1.127 170 L CA -0.122 54.927 54.840 0.349 0.000 0.884 170 L CB -0.125 42.120 42.059 0.309 0.000 1.065 170 L HN 0.269 nan 8.230 nan 0.000 0.457 171 I N 0.773 121.500 120.570 0.261 0.000 2.304 171 I HA 0.285 4.454 4.170 -0.000 0.000 0.291 171 I C 0.648 176.908 176.117 0.237 0.000 1.018 171 I CA -0.221 61.194 61.300 0.192 0.000 1.260 171 I CB 1.417 39.494 38.000 0.129 0.000 1.390 171 I HN -0.060 nan 8.210 nan 0.000 0.475 172 A N 5.221 128.130 122.820 0.149 0.000 2.401 172 A HA 0.649 4.969 4.320 -0.000 0.000 0.259 172 A C 0.320 178.087 177.584 0.306 0.000 1.103 172 A CA -0.516 51.661 52.037 0.234 0.000 0.789 172 A CB 0.235 19.245 19.000 0.017 0.000 1.035 172 A HN 0.714 nan 8.150 nan 0.000 0.491 173 K N 2.790 123.361 120.400 0.284 0.000 2.253 173 K HA 0.433 4.753 4.320 -0.000 0.000 0.277 173 K C 0.196 176.922 176.600 0.210 0.000 1.053 173 K CA -0.562 55.861 56.287 0.227 0.000 0.892 173 K CB 0.404 32.982 32.500 0.130 0.000 1.102 173 K HN 0.913 nan 8.250 nan 0.000 0.469 174 R N 1.363 121.962 120.500 0.166 0.000 2.590 174 R HA 0.392 4.731 4.340 -0.000 0.000 0.274 174 R C 0.195 176.405 176.300 -0.150 0.000 1.061 174 R CA 0.689 56.652 56.100 -0.228 0.000 1.081 174 R CB -0.151 29.965 30.300 -0.307 0.000 0.984 174 R HN 1.017 nan 8.270 nan 0.000 0.448 175 C N 0.470 119.641 119.300 -0.215 0.000 3.214 175 C HA 0.701 5.160 4.460 -0.000 0.000 0.378 175 C C -1.019 173.885 174.990 -0.142 0.000 2.231 175 C CA -0.930 58.014 59.018 -0.123 0.000 1.192 175 C CB 1.399 29.100 27.740 -0.065 0.000 2.621 175 C HN 0.910 nan 8.230 nan 0.000 0.433 176 E N -0.289 119.859 120.200 -0.086 0.000 2.304 176 E HA 0.664 5.014 4.350 -0.000 0.000 0.277 176 E C -1.974 174.602 176.600 -0.041 0.000 0.898 176 E CA -0.401 55.959 56.400 -0.067 0.000 0.764 176 E CB 2.360 32.026 29.700 -0.056 0.000 1.216 176 E HN 0.658 nan 8.360 nan 0.000 0.419 177 V N 4.405 124.302 119.914 -0.029 0.000 2.444 177 V HA 0.252 4.372 4.120 -0.000 0.000 0.294 177 V C -0.588 175.506 176.094 -0.001 0.000 1.022 177 V CA -0.639 61.652 62.300 -0.014 0.000 0.850 177 V CB 1.662 33.477 31.823 -0.014 0.000 0.992 177 V HN 0.941 nan 8.190 nan 0.000 0.426 178 D N 4.042 124.442 120.400 -0.000 0.000 2.723 178 D HA -0.196 4.443 4.640 -0.000 0.000 0.236 178 D C 1.324 177.625 176.300 0.002 0.000 1.138 178 D CA 1.420 55.423 54.000 0.005 0.000 0.676 178 D CB -1.074 39.736 40.800 0.016 0.000 1.069 178 D HN 1.445 nan 8.370 nan 0.000 0.430 179 G N -0.078 108.718 108.800 -0.006 0.000 2.166 179 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.260 179 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.260 179 G C 0.308 175.203 174.900 -0.009 0.000 0.986 179 G CA 1.266 46.360 45.100 -0.010 0.000 0.683 179 G HN 0.714 nan 8.290 nan 0.000 0.527 180 K N 0.753 121.151 120.400 -0.003 0.000 2.138 180 K HA 0.626 4.946 4.320 -0.000 0.000 0.263 180 K C 0.453 177.044 176.600 -0.015 0.000 0.965 180 K CA -0.196 56.094 56.287 0.007 0.000 0.868 180 K CB 0.853 33.374 32.500 0.035 0.000 1.083 180 K HN 0.005 nan 8.250 nan 0.000 0.443 181 T N 2.443 116.986 114.554 -0.017 0.000 2.817 181 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 181 T C -0.323 174.342 174.700 -0.058 0.000 0.958 181 T CA -0.130 61.926 62.100 -0.072 0.000 1.157 181 T CB 0.686 69.523 68.868 -0.053 0.000 0.898 181 T HN 0.662 nan 8.240 nan 0.000 0.536 182 A N 3.176 125.906 122.820 -0.150 0.000 2.527 182 A HA 0.841 5.161 4.320 -0.000 0.000 0.293 182 A C -1.773 175.695 177.584 -0.193 0.000 1.117 182 A CA -0.939 51.059 52.037 -0.066 0.000 0.723 182 A CB 1.411 20.390 19.000 -0.036 0.000 1.313 182 A HN 0.751 nan 8.150 nan 0.000 0.411 183 Y N -0.373 119.966 120.300 0.065 0.000 2.433 183 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 183 Y C 0.109 176.036 175.900 0.045 0.000 1.026 183 Y CA -0.460 57.698 58.100 0.097 0.000 1.037 183 Y CB 2.103 40.676 38.460 0.189 0.000 1.245 183 Y HN 0.789 nan 8.280 nan 0.000 0.443 184 R N 3.457 124.077 120.500 0.199 0.000 2.338 184 R HA 0.545 4.885 4.340 -0.000 0.000 0.317 184 R C -2.071 174.366 176.300 0.228 0.000 0.968 184 R CA -0.490 55.673 56.100 0.105 0.000 0.849 184 R CB 0.662 30.983 30.300 0.034 0.000 1.128 184 R HN 0.639 nan 8.270 nan 0.000 0.448 185 F N 4.722 124.690 119.950 0.029 0.000 2.513 185 F HA 0.369 4.896 4.527 -0.001 0.000 0.358 185 F C -1.216 174.693 175.800 0.182 0.000 1.118 185 F CA -0.975 57.097 58.000 0.121 0.000 1.037 185 F CB 1.093 40.202 39.000 0.181 0.000 1.276 185 F HN 0.525 nan 8.300 nan 0.000 0.446 186 D N 6.324 126.591 120.400 -0.221 0.000 2.175 186 D HA 0.441 5.081 4.640 -0.000 0.000 0.248 186 D C -0.170 175.932 176.300 -0.330 0.000 1.047 186 D CA 0.097 54.028 54.000 -0.115 0.000 0.883 186 D CB 2.348 43.204 40.800 0.093 0.000 1.180 186 D HN 0.412 nan 8.370 nan 0.000 0.438 187 I N 1.842 122.355 120.570 -0.094 0.000 2.404 187 I HA 0.321 4.490 4.170 -0.000 0.000 0.293 187 I C 0.271 176.461 176.117 0.123 0.000 0.992 187 I CA -0.713 60.544 61.300 -0.073 0.000 1.149 187 I CB 1.315 39.339 38.000 0.039 0.000 1.315 187 I HN -0.036 nan 8.210 nan 0.000 0.446 188 R N 6.576 127.122 120.500 0.076 0.000 2.310 188 R HA 0.433 4.773 4.340 -0.000 0.000 0.316 188 R C 0.577 176.976 176.300 0.166 0.000 1.004 188 R CA -0.488 55.686 56.100 0.123 0.000 0.900 188 R CB 1.410 31.721 30.300 0.018 0.000 1.152 188 R HN 0.678 nan 8.270 nan 0.000 0.513 189 I N 0.691 121.394 120.570 0.223 0.000 2.286 189 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 189 I C 1.054 177.301 176.117 0.217 0.000 1.115 189 I CA 1.518 62.980 61.300 0.270 0.000 1.392 189 I CB 0.058 38.123 38.000 0.108 0.000 1.065 189 I HN 0.508 nan 8.210 nan 0.000 0.418 190 Q N -0.391 119.482 119.800 0.120 0.000 2.377 190 Q HA 0.476 4.816 4.340 -0.000 0.000 0.279 190 Q C -0.326 175.692 176.000 0.030 0.000 1.049 190 Q CA 0.066 55.912 55.803 0.071 0.000 0.825 190 Q CB 2.261 31.028 28.738 0.048 0.000 1.401 190 Q HN 0.292 nan 8.270 nan 0.000 0.404 191 G N 2.083 110.890 108.800 0.011 0.000 2.484 191 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.225 191 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.225 191 G C -0.763 174.121 174.900 -0.027 0.000 1.250 191 G CA -0.116 44.977 45.100 -0.012 0.000 0.926 191 G HN 0.721 nan 8.290 nan 0.000 0.581 192 E N 1.677 121.852 120.200 -0.042 0.000 2.493 192 E HA 0.356 4.706 4.350 -0.000 0.000 0.255 192 E C 1.380 177.941 176.600 -0.066 0.000 0.999 192 E CA 1.309 57.678 56.400 -0.053 0.000 0.934 192 E CB -0.512 29.151 29.700 -0.062 0.000 0.940 192 E HN 2.329 nan 8.360 nan 0.000 0.473 193 G N 4.089 112.851 108.800 -0.063 0.000 2.160 193 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.251 193 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.251 193 G C 0.114 174.962 174.900 -0.086 0.000 1.008 193 G CA 0.499 45.554 45.100 -0.075 0.000 0.724 193 G HN 0.688 nan 8.290 nan 0.000 0.514 194 E N 0.972 121.129 120.200 -0.072 0.000 2.558 194 E HA 0.241 4.591 4.350 -0.000 0.000 0.255 194 E C 0.676 177.168 176.600 -0.181 0.000 0.968 194 E CA 0.415 56.769 56.400 -0.076 0.000 0.939 194 E CB 0.211 29.891 29.700 -0.033 0.000 0.921 194 E HN 0.245 nan 8.360 nan 0.000 0.477 195 T N 3.513 117.891 114.554 -0.293 0.000 2.916 195 T HA 0.058 4.408 4.350 -0.000 0.000 0.303 195 T C -0.051 174.120 174.700 -0.882 0.000 1.025 195 T CA -0.625 61.150 62.100 -0.542 0.000 1.142 195 T CB 0.870 69.359 68.868 -0.631 0.000 0.947 195 T HN 0.270 nan 8.240 nan 0.000 0.544 196 V N 4.551 124.076 119.914 -0.648 0.000 2.585 196 V HA 0.186 4.306 4.120 -0.000 0.000 0.296 196 V C -0.262 175.250 176.094 -0.969 0.000 1.035 196 V CA 0.334 62.254 62.300 -0.634 0.000 1.084 196 V CB -0.473 31.075 31.823 -0.459 0.000 0.953 196 V HN 0.619 nan 8.190 nan 0.000 0.483 197 F N 4.636 124.372 119.950 -0.356 0.000 2.532 197 F HA 0.696 5.222 4.527 -0.000 0.000 0.321 197 F C -0.215 175.440 175.800 -0.241 0.000 1.089 197 F CA -0.969 56.862 58.000 -0.282 0.000 0.926 197 F CB 1.461 40.386 39.000 -0.125 0.000 1.168 197 F HN 0.243 nan 8.300 nan 0.000 0.459 198 F N 0.698 120.851 119.950 0.340 0.000 2.483 198 F HA 0.474 5.001 4.527 -0.001 0.000 0.329 198 F C -0.136 175.757 175.800 0.154 0.000 1.064 198 F CA -1.032 57.123 58.000 0.260 0.000 0.986 198 F CB 1.184 40.399 39.000 0.359 0.000 1.218 198 F HN 0.267 nan 8.300 nan 0.000 0.484 199 D N 1.288 121.882 120.400 0.323 0.000 2.629 199 D HA 0.551 5.191 4.640 -0.000 0.000 0.250 199 D C -1.199 175.153 176.300 0.087 0.000 1.126 199 D CA -0.180 53.850 54.000 0.051 0.000 0.852 199 D CB 1.043 41.874 40.800 0.053 0.000 1.335 199 D HN 0.269 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.934 119.950 -0.026 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 200 F CB 0.000 38.919 39.000 -0.135 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574