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 3e3q_1_c DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYYET ATSRRGLGEP RYTSVGYVDD KEFVRFDSDA ENPRYEPQVP DATA SEQUENCE WMEQEGPEYW ERITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKNG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.834 174.900 -0.110 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 2 P HA 0.368 nan 4.420 nan 0.000 0.274 2 P C -0.916 176.228 177.300 -0.261 0.000 1.231 2 P CA -0.008 63.046 63.100 -0.076 0.000 0.790 2 P CB 1.109 32.797 31.700 -0.020 0.000 0.951 3 H N -0.711 118.373 119.070 0.024 0.000 2.907 3 H HA 0.557 5.113 4.556 -0.000 0.000 0.361 3 H C -0.151 175.212 175.328 0.057 0.000 1.194 3 H CA -0.530 55.530 56.048 0.020 0.000 1.152 3 H CB 2.375 32.127 29.762 -0.017 0.000 1.867 3 H HN 0.572 nan 8.280 nan 0.000 0.561 4 S N 0.703 116.524 115.700 0.202 0.000 2.570 4 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 4 S C -0.908 173.799 174.600 0.179 0.000 1.149 4 S CA -0.965 57.343 58.200 0.179 0.000 0.837 4 S CB 2.732 66.017 63.200 0.143 0.000 1.124 4 S HN 0.618 nan 8.310 nan 0.000 0.465 5 M N 1.542 121.270 119.600 0.213 0.000 2.457 5 M HA 0.801 5.281 4.480 -0.000 0.000 0.300 5 M C -1.611 174.834 176.300 0.241 0.000 1.141 5 M CA -0.369 55.074 55.300 0.238 0.000 0.901 5 M CB 1.984 34.788 32.600 0.341 0.000 1.687 5 M HN 0.870 nan 8.290 nan 0.000 0.449 6 R N 2.426 123.036 120.500 0.184 0.000 2.584 6 R HA 0.570 4.910 4.340 -0.000 0.000 0.276 6 R C -2.496 173.782 176.300 -0.036 0.000 1.046 6 R CA -0.401 55.755 56.100 0.094 0.000 0.906 6 R CB 1.530 31.881 30.300 0.085 0.000 1.215 6 R HN 0.693 nan 8.270 nan 0.000 0.449 7 Y N 2.702 122.809 120.300 -0.321 0.000 2.409 7 Y HA 0.469 5.019 4.550 -0.000 0.000 0.343 7 Y C -0.901 174.719 175.900 -0.466 0.000 0.973 7 Y CA -0.453 57.421 58.100 -0.377 0.000 1.064 7 Y CB 1.989 39.987 38.460 -0.770 0.000 1.207 7 Y HN 0.476 nan 8.280 nan 0.000 0.452 8 Y N 1.906 122.222 120.300 0.027 0.000 2.376 8 Y HA 0.372 4.922 4.550 -0.000 0.000 0.326 8 Y C -0.346 175.555 175.900 0.002 0.000 0.970 8 Y CA -0.972 57.145 58.100 0.028 0.000 1.248 8 Y CB 1.242 39.745 38.460 0.072 0.000 1.117 8 Y HN 0.489 nan 8.280 nan 0.000 0.476 9 E N 2.326 122.619 120.200 0.156 0.000 2.175 9 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 9 E C -0.714 175.843 176.600 -0.072 0.000 0.969 9 E CA -0.823 55.596 56.400 0.032 0.000 0.796 9 E CB 1.727 31.657 29.700 0.384 0.000 1.104 9 E HN 0.543 nan 8.360 nan 0.000 0.395 10 T N -1.134 113.216 114.554 -0.339 0.000 2.991 10 T HA 0.661 5.011 4.350 -0.000 0.000 0.303 10 T C -0.748 173.718 174.700 -0.388 0.000 1.015 10 T CA -0.973 60.959 62.100 -0.280 0.000 1.007 10 T CB 1.549 70.357 68.868 -0.099 0.000 1.034 10 T HN 0.440 nan 8.240 nan 0.000 0.446 11 A N 2.635 125.231 122.820 -0.374 0.000 2.303 11 A HA 0.782 5.102 4.320 -0.000 0.000 0.320 11 A C -0.002 177.588 177.584 0.011 0.000 1.192 11 A CA -0.811 51.133 52.037 -0.155 0.000 0.821 11 A CB 1.095 20.020 19.000 -0.124 0.000 1.188 11 A HN 0.859 nan 8.150 nan 0.000 0.492 12 T N 2.265 116.840 114.554 0.034 0.000 2.847 12 T HA 0.508 4.858 4.350 -0.000 0.000 0.291 12 T C -0.017 174.721 174.700 0.063 0.000 0.998 12 T CA -0.337 61.792 62.100 0.049 0.000 0.967 12 T CB 0.980 69.855 68.868 0.011 0.000 0.954 12 T HN 0.901 nan 8.240 nan 0.000 0.441 13 S N 4.268 120.021 115.700 0.090 0.000 2.508 13 S HA 0.747 5.217 4.470 -0.000 0.000 0.284 13 S C -0.323 174.307 174.600 0.050 0.000 1.192 13 S CA -1.058 57.192 58.200 0.083 0.000 1.070 13 S CB 1.367 64.639 63.200 0.120 0.000 1.004 13 S HN 0.616 nan 8.310 nan 0.000 0.493 14 R N 0.906 121.425 120.500 0.032 0.000 2.686 14 R HA 0.425 4.765 4.340 -0.000 0.000 0.283 14 R C -1.042 175.264 176.300 0.009 0.000 0.978 14 R CA -1.153 54.951 56.100 0.006 0.000 0.897 14 R CB 1.217 31.514 30.300 -0.005 0.000 1.192 14 R HN 0.654 nan 8.270 nan 0.000 0.457 15 R N 1.066 121.564 120.500 -0.003 0.000 3.752 15 R HA -0.112 4.228 4.340 -0.000 0.000 0.227 15 R C 1.014 177.319 176.300 0.008 0.000 0.592 15 R CA 1.017 57.118 56.100 0.002 0.000 0.981 15 R CB -1.366 28.928 30.300 -0.010 0.000 0.973 15 R HN 1.037 nan 8.270 nan 0.000 0.330 16 G N 2.450 111.260 108.800 0.017 0.000 2.352 16 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.295 16 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.295 16 G C 0.275 175.183 174.900 0.013 0.000 0.991 16 G CA 0.655 45.764 45.100 0.015 0.000 0.796 16 G HN 0.605 nan 8.290 nan 0.000 0.511 17 L N 0.435 121.667 121.223 0.014 0.000 2.928 17 L HA 0.432 4.772 4.340 -0.000 0.000 0.236 17 L C 1.743 178.624 176.870 0.018 0.000 1.290 17 L CA 0.079 54.926 54.840 0.012 0.000 1.099 17 L CB -0.864 41.200 42.059 0.008 0.000 1.437 17 L HN 0.697 nan 8.230 nan 0.000 0.493 18 G N 0.443 109.255 108.800 0.020 0.000 2.601 18 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 18 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 18 G C -0.095 174.824 174.900 0.033 0.000 1.294 18 G CA -0.660 44.454 45.100 0.024 0.000 0.912 18 G HN 0.317 nan 8.290 nan 0.000 0.574 19 E N 2.255 122.476 120.200 0.036 0.000 2.398 19 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 19 E C -1.276 175.360 176.600 0.060 0.000 1.046 19 E CA -0.705 55.724 56.400 0.048 0.000 0.908 19 E CB 0.134 29.864 29.700 0.048 0.000 0.963 19 E HN 0.521 nan 8.360 nan 0.000 0.431 20 P HA 0.002 nan 4.420 nan 0.000 0.270 20 P C -0.204 177.156 177.300 0.101 0.000 1.227 20 P CA -0.021 63.133 63.100 0.090 0.000 0.788 20 P CB 0.711 32.481 31.700 0.117 0.000 0.926 21 R N 1.530 122.081 120.500 0.085 0.000 2.312 21 R HA 0.299 4.639 4.340 -0.000 0.000 0.311 21 R C -1.259 175.114 176.300 0.122 0.000 1.004 21 R CA -0.619 55.534 56.100 0.087 0.000 0.902 21 R CB 0.308 30.629 30.300 0.034 0.000 1.073 21 R HN 0.560 nan 8.270 nan 0.000 0.457 22 Y N 3.277 123.600 120.300 0.037 0.000 2.364 22 Y HA 0.386 4.936 4.550 -0.000 0.000 0.340 22 Y C -1.045 174.910 175.900 0.091 0.000 0.975 22 Y CA -0.237 57.881 58.100 0.031 0.000 1.089 22 Y CB 1.817 40.334 38.460 0.094 0.000 1.192 22 Y HN 0.736 nan 8.280 nan 0.000 0.454 23 T N 1.466 115.628 114.554 -0.654 0.000 2.903 23 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 23 T C -1.049 173.239 174.700 -0.686 0.000 1.093 23 T CA -1.032 60.790 62.100 -0.462 0.000 1.002 23 T CB 1.578 70.308 68.868 -0.230 0.000 1.127 23 T HN 0.562 nan 8.240 nan 0.000 0.488 24 S N 0.806 116.292 115.700 -0.356 0.000 2.668 24 S HA 0.655 5.125 4.470 -0.000 0.000 0.277 24 S C -1.355 173.224 174.600 -0.035 0.000 1.170 24 S CA -0.618 57.475 58.200 -0.179 0.000 0.994 24 S CB 1.298 64.444 63.200 -0.089 0.000 1.051 24 S HN 1.176 nan 8.310 nan 0.000 0.484 25 V N 4.493 124.399 119.914 -0.015 0.000 2.656 25 V HA 0.960 5.080 4.120 -0.000 0.000 0.307 25 V C 0.165 176.083 176.094 -0.293 0.000 1.051 25 V CA 0.073 62.269 62.300 -0.174 0.000 0.893 25 V CB 1.608 33.257 31.823 -0.289 0.000 0.999 25 V HN 1.031 nan 8.190 nan 0.000 0.426 26 G N 4.690 113.139 108.800 -0.584 0.000 2.420 26 G HA2 0.682 4.642 3.960 -0.000 0.000 0.331 26 G HA3 0.682 4.642 3.960 -0.000 0.000 0.331 26 G C -1.974 172.631 174.900 -0.491 0.000 1.168 26 G CA -0.462 44.122 45.100 -0.860 0.000 0.936 26 G HN 0.673 nan 8.290 nan 0.000 0.479 27 Y N 0.474 120.852 120.300 0.130 0.000 2.361 27 Y HA 0.464 5.014 4.550 -0.000 0.000 0.337 27 Y C -0.103 175.880 175.900 0.137 0.000 0.965 27 Y CA -0.857 57.393 58.100 0.250 0.000 1.091 27 Y CB 2.701 41.240 38.460 0.132 0.000 1.182 27 Y HN 0.333 nan 8.280 nan 0.000 0.450 28 V N 4.467 124.467 119.914 0.143 0.000 2.370 28 V HA 0.300 4.420 4.120 -0.000 0.000 0.283 28 V C -0.082 176.083 176.094 0.118 0.000 1.023 28 V CA -0.506 61.774 62.300 -0.033 0.000 0.857 28 V CB 0.916 32.580 31.823 -0.266 0.000 0.985 28 V HN 0.972 nan 8.190 nan 0.000 0.443 29 D N 3.178 123.654 120.400 0.127 0.000 3.955 29 D HA -0.218 4.422 4.640 -0.000 0.000 0.142 29 D C 0.444 176.808 176.300 0.107 0.000 0.877 29 D CA 1.722 55.791 54.000 0.116 0.000 1.100 29 D CB -0.363 40.509 40.800 0.121 0.000 0.533 29 D HN 0.726 nan 8.370 nan 0.000 0.546 30 D N 1.236 121.695 120.400 0.098 0.000 2.788 30 D HA 0.222 4.862 4.640 -0.000 0.000 0.289 30 D C -0.679 175.709 176.300 0.147 0.000 1.340 30 D CA -0.030 54.010 54.000 0.067 0.000 0.831 30 D CB 0.351 41.148 40.800 -0.005 0.000 1.103 30 D HN 0.054 nan 8.370 nan 0.000 0.476 31 K N 0.938 121.492 120.400 0.257 0.000 2.345 31 K HA 0.250 4.570 4.320 -0.000 0.000 0.255 31 K C -0.093 176.749 176.600 0.403 0.000 0.934 31 K CA -0.667 55.795 56.287 0.293 0.000 0.801 31 K CB 2.312 34.958 32.500 0.244 0.000 1.137 31 K HN -0.092 nan 8.250 nan 0.000 0.424 32 E N 2.908 123.306 120.200 0.331 0.000 2.324 32 E HA 0.052 4.402 4.350 -0.000 0.000 0.271 32 E C -0.469 176.180 176.600 0.082 0.000 1.028 32 E CA -0.109 56.315 56.400 0.041 0.000 0.890 32 E CB 0.321 29.954 29.700 -0.111 0.000 1.004 32 E HN 0.636 nan 8.360 nan 0.000 0.431 33 F N 3.276 123.087 119.950 -0.231 0.000 2.831 33 F HA 0.403 4.930 4.527 -0.000 0.000 0.334 33 F C -0.653 175.022 175.800 -0.209 0.000 1.071 33 F CA -0.497 57.323 58.000 -0.301 0.000 1.172 33 F CB 0.422 39.194 39.000 -0.381 0.000 1.054 33 F HN 0.226 nan 8.300 nan 0.000 0.572 34 V N 1.281 120.699 119.914 -0.827 0.000 3.120 34 V HA 0.704 4.824 4.120 -0.000 0.000 0.303 34 V C -1.517 174.446 176.094 -0.217 0.000 1.238 34 V CA -0.647 61.373 62.300 -0.467 0.000 1.008 34 V CB 2.469 33.883 31.823 -0.682 0.000 1.064 34 V HN 0.429 nan 8.190 nan 0.000 0.434 35 R N 3.721 124.261 120.500 0.067 0.000 2.664 35 R HA 0.538 4.878 4.340 -0.000 0.000 0.266 35 R C -2.675 173.606 176.300 -0.033 0.000 1.046 35 R CA -0.443 55.656 56.100 -0.003 0.000 0.885 35 R CB 2.113 32.346 30.300 -0.113 0.000 1.254 35 R HN 0.688 nan 8.270 nan 0.000 0.465 36 F N 2.567 122.282 119.950 -0.391 0.000 2.574 36 F HA 0.475 5.002 4.527 -0.000 0.000 0.313 36 F C -1.658 173.966 175.800 -0.293 0.000 1.130 36 F CA -0.650 57.062 58.000 -0.480 0.000 0.936 36 F CB 1.981 40.374 39.000 -1.011 0.000 1.219 36 F HN 0.422 nan 8.300 nan 0.000 0.445 37 D N 2.747 122.746 120.400 -0.668 0.000 2.757 37 D HA 0.186 4.826 4.640 -0.000 0.000 0.249 37 D C 0.360 176.369 176.300 -0.485 0.000 1.168 37 D CA 0.077 53.853 54.000 -0.373 0.000 0.870 37 D CB 2.399 43.043 40.800 -0.259 0.000 1.411 37 D HN 0.602 nan 8.370 nan 0.000 0.525 38 S N 2.130 117.778 115.700 -0.086 0.000 2.461 38 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 38 S C 1.046 175.622 174.600 -0.040 0.000 1.005 38 S CA 0.596 58.813 58.200 0.028 0.000 0.942 38 S CB 0.222 63.591 63.200 0.282 0.000 0.776 38 S HN 0.316 nan 8.310 nan 0.000 0.514 39 D N 2.217 122.579 120.400 -0.062 0.000 2.363 39 D HA 0.359 4.999 4.640 -0.000 0.000 0.220 39 D C 0.860 177.106 176.300 -0.090 0.000 0.994 39 D CA 0.481 54.446 54.000 -0.057 0.000 0.890 39 D CB -0.083 40.685 40.800 -0.053 0.000 0.906 39 D HN 0.624 nan 8.370 nan 0.000 0.530 40 A N 1.077 123.808 122.820 -0.149 0.000 2.406 40 A HA 0.114 4.434 4.320 -0.000 0.000 0.243 40 A C 1.566 179.082 177.584 -0.114 0.000 1.082 40 A CA -0.237 51.708 52.037 -0.154 0.000 0.786 40 A CB 0.419 19.279 19.000 -0.235 0.000 1.029 40 A HN 0.094 nan 8.150 nan 0.000 0.495 41 E N 1.251 121.395 120.200 -0.093 0.000 2.110 41 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 41 E C 0.447 177.007 176.600 -0.065 0.000 0.988 41 E CA 1.763 58.124 56.400 -0.065 0.000 0.804 41 E CB -0.318 29.349 29.700 -0.056 0.000 0.745 41 E HN 0.717 nan 8.360 nan 0.000 0.458 42 N N 1.094 119.741 118.700 -0.089 0.000 2.804 42 N HA 0.233 4.973 4.740 -0.000 0.000 0.251 42 N C -2.709 172.720 175.510 -0.136 0.000 1.250 42 N CA -1.843 51.160 53.050 -0.079 0.000 0.820 42 N CB 1.014 39.464 38.487 -0.061 0.000 1.156 42 N HN -0.210 nan 8.380 nan 0.000 0.512 43 P HA 0.016 nan 4.420 nan 0.000 0.260 43 P C -0.924 176.234 177.300 -0.237 0.000 1.185 43 P CA 0.622 63.507 63.100 -0.358 0.000 0.763 43 P CB 0.375 31.974 31.700 -0.168 0.000 0.776 44 R N 2.245 122.506 120.500 -0.398 0.000 2.664 44 R HA 0.310 4.650 4.340 -0.000 0.000 0.266 44 R C -1.263 175.101 176.300 0.106 0.000 1.046 44 R CA -0.835 55.279 56.100 0.022 0.000 0.885 44 R CB 1.159 31.475 30.300 0.026 0.000 1.254 44 R HN 0.273 nan 8.270 nan 0.000 0.465 45 Y N 1.452 121.990 120.300 0.398 0.000 2.335 45 Y HA 0.217 4.767 4.550 -0.000 0.000 0.331 45 Y C 0.074 176.144 175.900 0.283 0.000 1.094 45 Y CA 0.623 58.975 58.100 0.421 0.000 1.253 45 Y CB 1.050 39.776 38.460 0.443 0.000 1.203 45 Y HN 0.377 nan 8.280 nan 0.000 0.508 46 E N 5.666 126.043 120.200 0.295 0.000 2.340 46 E HA 0.328 4.678 4.350 -0.000 0.000 0.273 46 E C -2.736 173.790 176.600 -0.124 0.000 0.891 46 E CA -2.522 53.786 56.400 -0.153 0.000 0.757 46 E CB 2.137 31.713 29.700 -0.206 0.000 1.231 46 E HN 0.289 nan 8.360 nan 0.000 0.439 47 P HA -0.002 nan 4.420 nan 0.000 0.271 47 P C -0.380 176.830 177.300 -0.151 0.000 1.220 47 P CA 0.029 63.059 63.100 -0.116 0.000 0.768 47 P CB 1.012 32.610 31.700 -0.171 0.000 0.848 48 Q N 1.393 121.106 119.800 -0.145 0.000 2.356 48 Q HA 0.159 4.499 4.340 -0.000 0.000 0.205 48 Q C 0.723 176.621 176.000 -0.169 0.000 0.901 48 Q CA 0.335 56.048 55.803 -0.150 0.000 0.938 48 Q CB 0.401 29.051 28.738 -0.146 0.000 1.081 48 Q HN 0.495 nan 8.270 nan 0.000 0.517 49 V N -3.260 116.499 119.914 -0.258 0.000 2.971 49 V HA 0.431 4.551 4.120 -0.000 0.000 0.309 49 V C -2.158 173.740 176.094 -0.328 0.000 1.130 49 V CA -1.864 60.241 62.300 -0.325 0.000 0.964 49 V CB 2.283 33.778 31.823 -0.546 0.000 1.029 49 V HN -0.238 nan 8.190 nan 0.000 0.427 50 P HA -0.152 nan 4.420 nan 0.000 0.216 50 P C 1.612 178.931 177.300 0.032 0.000 1.153 50 P CA 2.311 65.380 63.100 -0.052 0.000 0.858 50 P CB -0.142 31.573 31.700 0.025 0.000 0.789 51 W N -1.196 120.160 121.300 0.094 0.000 2.538 51 W HA 0.011 4.671 4.660 -0.000 0.000 0.254 51 W C 1.168 177.777 176.519 0.150 0.000 1.249 51 W CA 0.091 57.498 57.345 0.103 0.000 1.253 51 W CB -1.442 28.067 29.460 0.082 0.000 1.130 51 W HN -0.112 nan 8.180 nan 0.000 0.618 52 M N 1.205 120.844 119.600 0.064 0.000 2.556 52 M HA 0.008 4.488 4.480 -0.000 0.000 0.245 52 M C 1.348 177.876 176.300 0.380 0.000 1.128 52 M CA 0.862 56.297 55.300 0.224 0.000 1.069 52 M CB -0.509 32.128 32.600 0.063 0.000 1.469 52 M HN 0.131 nan 8.290 nan 0.000 0.494 53 E N 0.597 120.938 120.200 0.236 0.000 2.418 53 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 53 E C 1.222 177.978 176.600 0.261 0.000 1.026 53 E CA 0.387 56.915 56.400 0.213 0.000 0.862 53 E CB -0.000 29.750 29.700 0.084 0.000 0.799 53 E HN 0.638 nan 8.360 nan 0.000 0.518 54 Q N 1.053 121.010 119.800 0.262 0.000 2.239 54 Q HA 0.097 4.437 4.340 -0.000 0.000 0.219 54 Q C -0.300 175.820 176.000 0.201 0.000 0.901 54 Q CA 0.205 56.136 55.803 0.215 0.000 0.949 54 Q CB 0.269 29.123 28.738 0.194 0.000 1.038 54 Q HN -0.064 nan 8.270 nan 0.000 0.458 55 E N 1.062 121.418 120.200 0.259 0.000 2.183 55 E HA 0.353 4.703 4.350 -0.000 0.000 0.271 55 E C 0.004 176.767 176.600 0.270 0.000 0.919 55 E CA -0.523 55.937 56.400 0.101 0.000 0.781 55 E CB 1.715 31.188 29.700 -0.379 0.000 1.140 55 E HN 0.425 nan 8.360 nan 0.000 0.402 56 G N 2.726 111.647 108.800 0.202 0.000 2.771 56 G HA2 0.036 3.996 3.960 -0.000 0.000 0.242 56 G HA3 0.036 3.996 3.960 -0.000 0.000 0.242 56 G C -1.651 173.478 174.900 0.381 0.000 1.233 56 G CA -0.709 44.544 45.100 0.256 0.000 0.858 56 G HN 0.311 nan 8.290 nan 0.000 0.591 57 P HA 0.014 nan 4.420 nan 0.000 0.221 57 P C 1.459 178.939 177.300 0.300 0.000 1.150 57 P CA 0.999 64.311 63.100 0.353 0.000 0.800 57 P CB 0.285 32.118 31.700 0.221 0.000 0.787 58 E N -1.622 118.715 120.200 0.227 0.000 2.150 58 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 58 E C 1.821 178.511 176.600 0.150 0.000 0.985 58 E CA 0.826 57.326 56.400 0.167 0.000 0.814 58 E CB -0.598 29.187 29.700 0.142 0.000 0.752 58 E HN 0.327 nan 8.360 nan 0.000 0.466 59 Y N 0.242 120.556 120.300 0.023 0.000 2.089 59 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 59 Y C 1.629 177.404 175.900 -0.209 0.000 1.139 59 Y CA 1.761 59.770 58.100 -0.151 0.000 1.123 59 Y CB -0.560 37.721 38.460 -0.298 0.000 0.980 59 Y HN 0.026 nan 8.280 nan 0.000 0.493 60 W N 0.845 122.245 121.300 0.165 0.000 2.421 60 W HA -0.133 4.527 4.660 0.000 0.000 0.270 60 W C 2.370 178.896 176.519 0.011 0.000 1.233 60 W CA 0.972 58.350 57.345 0.055 0.000 1.226 60 W CB -0.145 29.427 29.460 0.187 0.000 1.121 60 W HN 0.131 nan 8.180 nan 0.000 0.579 61 E N 0.769 121.081 120.200 0.186 0.000 2.016 61 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 61 E C 2.244 178.870 176.600 0.044 0.000 0.985 61 E CA 1.572 58.050 56.400 0.130 0.000 0.802 61 E CB -0.415 29.354 29.700 0.116 0.000 0.762 61 E HN 0.446 nan 8.360 nan 0.000 0.448 62 R N 0.338 120.812 120.500 -0.043 0.000 2.115 62 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 62 R C 2.202 178.408 176.300 -0.157 0.000 1.100 62 R CA 0.962 57.010 56.100 -0.087 0.000 0.980 62 R CB -0.470 29.769 30.300 -0.102 0.000 0.875 62 R HN 0.081 nan 8.270 nan 0.000 0.445 63 I N 2.142 122.528 120.570 -0.306 0.000 2.163 63 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 63 I C 1.961 178.073 176.117 -0.009 0.000 1.085 63 I CA 1.678 62.730 61.300 -0.414 0.000 1.347 63 I CB -1.274 36.221 38.000 -0.842 0.000 1.044 63 I HN 0.251 nan 8.210 nan 0.000 0.408 64 T N 0.508 115.170 114.554 0.179 0.000 2.788 64 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 64 T C 1.876 176.677 174.700 0.169 0.000 1.044 64 T CA 1.055 63.364 62.100 0.349 0.000 1.139 64 T CB -0.092 68.982 68.868 0.344 0.000 0.867 64 T HN 0.254 nan 8.240 nan 0.000 0.454 65 Q N 0.550 120.398 119.800 0.080 0.000 2.170 65 Q HA -0.018 4.322 4.340 -0.000 0.000 0.203 65 Q C 2.580 178.571 176.000 -0.015 0.000 0.976 65 Q CA 0.831 56.654 55.803 0.032 0.000 0.858 65 Q CB -0.751 27.995 28.738 0.013 0.000 0.907 65 Q HN 0.413 nan 8.270 nan 0.000 0.433 66 V N 0.900 120.791 119.914 -0.038 0.000 2.358 66 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 66 V C 2.361 178.409 176.094 -0.078 0.000 1.047 66 V CA 1.657 63.915 62.300 -0.069 0.000 1.035 66 V CB -1.125 30.631 31.823 -0.110 0.000 0.658 66 V HN 0.304 nan 8.190 nan 0.000 0.452 67 A N 0.130 122.903 122.820 -0.077 0.000 1.940 67 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 67 A C 2.280 179.584 177.584 -0.467 0.000 1.176 67 A CA 1.879 53.704 52.037 -0.353 0.000 0.631 67 A CB -0.396 18.026 19.000 -0.963 0.000 0.814 67 A HN 0.564 nan 8.150 nan 0.000 0.446 68 K N -0.818 119.446 120.400 -0.226 0.000 2.097 68 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 68 K C 2.123 178.653 176.600 -0.117 0.000 1.050 68 K CA 1.095 57.316 56.287 -0.111 0.000 0.938 68 K CB -0.444 32.067 32.500 0.018 0.000 0.718 68 K HN 0.453 nan 8.250 nan 0.000 0.442 69 G N 1.748 110.492 108.800 -0.095 0.000 2.402 69 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 69 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 69 G C 1.489 176.358 174.900 -0.051 0.000 1.162 69 G CA 0.211 45.279 45.100 -0.054 0.000 0.777 69 G HN 0.172 nan 8.290 nan 0.000 0.539 70 Q N 0.262 119.995 119.800 -0.112 0.000 2.135 70 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 70 Q C 2.268 178.204 176.000 -0.107 0.000 0.981 70 Q CA 1.247 57.017 55.803 -0.055 0.000 0.856 70 Q CB -0.311 28.418 28.738 -0.015 0.000 0.902 70 Q HN 0.690 nan 8.270 nan 0.000 0.425 71 E N 0.181 120.091 120.200 -0.484 0.000 2.085 71 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 71 E C 1.957 178.552 176.600 -0.009 0.000 0.994 71 E CA 0.856 57.008 56.400 -0.413 0.000 0.801 71 E CB 0.307 29.817 29.700 -0.316 0.000 0.743 71 E HN 0.263 nan 8.360 nan 0.000 0.453 72 Q N -0.490 119.308 119.800 -0.003 0.000 2.079 72 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 72 Q C 1.760 177.791 176.000 0.051 0.000 0.974 72 Q CA 1.264 57.084 55.803 0.028 0.000 0.840 72 Q CB -0.698 28.047 28.738 0.012 0.000 0.898 72 Q HN 0.473 nan 8.270 nan 0.000 0.430 73 W N 0.722 121.972 121.300 -0.083 0.000 2.318 73 W HA -0.249 4.411 4.660 -0.000 0.000 0.313 73 W C 1.740 178.168 176.519 -0.152 0.000 1.221 73 W CA 1.594 58.852 57.345 -0.146 0.000 1.266 73 W CB -0.489 28.839 29.460 -0.221 0.000 1.150 73 W HN 0.058 nan 8.180 nan 0.000 0.496 74 F N 0.305 120.372 119.950 0.194 0.000 2.146 74 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 74 F C 2.796 178.532 175.800 -0.107 0.000 1.096 74 F CA 2.118 60.162 58.000 0.073 0.000 1.275 74 F CB -1.133 38.065 39.000 0.329 0.000 1.008 74 F HN -0.218 nan 8.300 nan 0.000 0.480 75 R N 0.625 121.204 120.500 0.133 0.000 2.103 75 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 75 R C 2.044 178.290 176.300 -0.090 0.000 1.142 75 R CA 1.822 57.944 56.100 0.038 0.000 0.960 75 R CB -0.717 29.604 30.300 0.034 0.000 0.858 75 R HN 0.220 nan 8.270 nan 0.000 0.439 76 V N 1.130 120.923 119.914 -0.201 0.000 2.302 76 V HA -0.180 3.940 4.120 -0.000 0.000 0.243 76 V C 1.687 177.528 176.094 -0.421 0.000 1.036 76 V CA 2.023 64.151 62.300 -0.286 0.000 1.020 76 V CB -0.638 30.997 31.823 -0.315 0.000 0.657 76 V HN 0.373 nan 8.190 nan 0.000 0.453 77 N N 0.075 118.358 118.700 -0.696 0.000 2.381 77 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 77 N C 1.676 176.856 175.510 -0.551 0.000 1.025 77 N CA 0.734 53.302 53.050 -0.802 0.000 0.888 77 N CB -0.260 37.373 38.487 -1.425 0.000 0.965 77 N HN 0.365 nan 8.380 nan 0.000 0.438 78 L N 0.283 121.313 121.223 -0.322 0.000 2.083 78 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 78 L C 2.284 179.022 176.870 -0.219 0.000 1.083 78 L CA 1.158 55.902 54.840 -0.160 0.000 0.752 78 L CB -0.100 41.977 42.059 0.031 0.000 0.899 78 L HN 0.227 nan 8.230 nan 0.000 0.433 79 R N -1.093 119.276 120.500 -0.219 0.000 2.062 79 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 79 R C 2.323 178.461 176.300 -0.269 0.000 1.128 79 R CA 1.797 57.783 56.100 -0.191 0.000 0.960 79 R CB -0.695 29.517 30.300 -0.146 0.000 0.855 79 R HN 0.317 nan 8.270 nan 0.000 0.432 80 T N 0.669 114.998 114.554 -0.375 0.000 2.881 80 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 80 T C 1.843 176.140 174.700 -0.672 0.000 1.068 80 T CA 0.948 62.764 62.100 -0.473 0.000 1.131 80 T CB -0.040 68.499 68.868 -0.548 0.000 0.871 80 T HN 0.131 nan 8.240 nan 0.000 0.479 81 L N -0.110 120.700 121.223 -0.689 0.000 2.240 81 L HA 0.152 4.492 4.340 -0.000 0.000 0.211 81 L C 2.645 179.300 176.870 -0.358 0.000 1.106 81 L CA 0.551 54.949 54.840 -0.736 0.000 0.793 81 L CB -0.354 41.050 42.059 -1.091 0.000 0.927 81 L HN 0.313 nan 8.230 nan 0.000 0.446 82 L N -0.485 120.584 121.223 -0.256 0.000 2.042 82 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 82 L C 2.598 179.454 176.870 -0.023 0.000 1.076 82 L CA 1.541 56.322 54.840 -0.098 0.000 0.749 82 L CB -1.046 40.960 42.059 -0.087 0.000 0.893 82 L HN 0.323 nan 8.230 nan 0.000 0.432 83 G N -1.129 107.637 108.800 -0.056 0.000 2.484 83 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.215 83 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.215 83 G C 1.268 176.223 174.900 0.091 0.000 1.219 83 G CA 0.618 45.731 45.100 0.022 0.000 0.791 83 G HN 0.178 nan 8.290 nan 0.000 0.550 84 Y N 0.186 120.363 120.300 -0.205 0.000 2.133 84 Y HA -0.193 4.357 4.550 -0.000 0.000 0.279 84 Y C 2.409 178.117 175.900 -0.319 0.000 1.209 84 Y CA 1.018 58.928 58.100 -0.316 0.000 1.152 84 Y CB -0.852 37.309 38.460 -0.499 0.000 0.961 84 Y HN 0.331 nan 8.280 nan 0.000 0.512 85 Y N -0.646 119.743 120.300 0.149 0.000 2.457 85 Y HA 0.134 4.684 4.550 -0.000 0.000 0.263 85 Y C 0.859 176.808 175.900 0.083 0.000 1.164 85 Y CA -0.218 57.955 58.100 0.122 0.000 1.274 85 Y CB -0.628 37.935 38.460 0.172 0.000 1.097 85 Y HN 0.147 nan 8.280 nan 0.000 0.523 86 N N 1.573 120.370 118.700 0.161 0.000 2.641 86 N HA -0.232 4.508 4.740 -0.000 0.000 0.267 86 N C -0.953 174.629 175.510 0.120 0.000 1.087 86 N CA 0.569 53.684 53.050 0.109 0.000 0.731 86 N CB -0.733 37.806 38.487 0.087 0.000 0.886 86 N HN 0.523 nan 8.380 nan 0.000 0.547 87 Q N -0.125 119.742 119.800 0.112 0.000 2.418 87 Q HA 0.616 4.956 4.340 -0.000 0.000 0.276 87 Q C 0.363 176.419 176.000 0.093 0.000 1.081 87 Q CA -0.873 55.000 55.803 0.117 0.000 0.864 87 Q CB 1.175 29.988 28.738 0.126 0.000 1.384 87 Q HN 0.334 nan 8.270 nan 0.000 0.467 88 S N -0.436 115.335 115.700 0.118 0.000 2.629 88 S HA 0.168 4.638 4.470 -0.000 0.000 0.250 88 S C 0.522 175.177 174.600 0.091 0.000 1.318 88 S CA 0.357 58.615 58.200 0.097 0.000 0.970 88 S CB 0.108 63.369 63.200 0.101 0.000 0.996 88 S HN 0.751 nan 8.310 nan 0.000 0.563 89 A N -0.232 122.635 122.820 0.079 0.000 1.964 89 A HA 0.466 4.786 4.320 -0.000 0.000 0.198 89 A C 1.862 179.495 177.584 0.080 0.000 1.599 89 A CA 0.576 52.653 52.037 0.067 0.000 0.968 89 A CB -0.972 18.051 19.000 0.039 0.000 1.029 89 A HN 0.754 nan 8.150 nan 0.000 0.508 90 G N 0.587 109.426 108.800 0.066 0.000 2.776 90 G HA2 0.350 4.310 3.960 -0.000 0.000 0.209 90 G HA3 0.350 4.310 3.960 -0.000 0.000 0.209 90 G C 0.885 175.823 174.900 0.064 0.000 1.145 90 G CA 0.673 45.806 45.100 0.055 0.000 0.791 90 G HN 0.742 nan 8.290 nan 0.000 0.530 91 G N -0.653 108.210 108.800 0.104 0.000 2.732 91 G HA2 0.340 4.300 3.960 -0.000 0.000 0.244 91 G HA3 0.340 4.300 3.960 -0.000 0.000 0.244 91 G C -0.166 174.756 174.900 0.037 0.000 1.226 91 G CA 0.354 45.503 45.100 0.082 0.000 0.860 91 G HN 0.192 nan 8.290 nan 0.000 0.583 92 T N 0.136 114.575 114.554 -0.192 0.000 2.770 92 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 92 T C -0.603 173.791 174.700 -0.511 0.000 0.988 92 T CA -0.621 61.360 62.100 -0.199 0.000 0.957 92 T CB 0.128 68.908 68.868 -0.147 0.000 0.930 92 T HN 0.557 nan 8.240 nan 0.000 0.443 93 H N 2.098 121.173 119.070 0.008 0.000 2.960 93 H HA 0.547 5.103 4.556 -0.000 0.000 0.338 93 H C -0.734 174.599 175.328 0.009 0.000 1.261 93 H CA -0.691 55.341 56.048 -0.027 0.000 1.136 93 H CB 2.314 32.107 29.762 0.051 0.000 1.875 93 H HN 0.522 nan 8.280 nan 0.000 0.550 94 T N 1.827 116.445 114.554 0.106 0.000 2.912 94 T HA 0.400 4.750 4.350 -0.000 0.000 0.299 94 T C -1.124 173.729 174.700 0.256 0.000 1.052 94 T CA -0.642 61.534 62.100 0.127 0.000 0.996 94 T CB 1.883 70.776 68.868 0.042 0.000 1.070 94 T HN 0.269 nan 8.240 nan 0.000 0.465 95 L N 3.712 125.134 121.223 0.332 0.000 2.439 95 L HA 0.654 4.994 4.340 -0.000 0.000 0.270 95 L C -0.862 176.305 176.870 0.495 0.000 0.972 95 L CA -0.280 54.866 54.840 0.511 0.000 0.836 95 L CB 1.817 44.236 42.059 0.601 0.000 1.255 95 L HN 0.826 nan 8.230 nan 0.000 0.404 96 Q N 4.594 124.708 119.800 0.523 0.000 2.423 96 Q HA 0.692 5.032 4.340 -0.000 0.000 0.278 96 Q C -1.509 174.807 176.000 0.528 0.000 1.097 96 Q CA -0.983 55.094 55.803 0.457 0.000 0.809 96 Q CB 2.371 31.260 28.738 0.252 0.000 1.391 96 Q HN 0.704 nan 8.270 nan 0.000 0.428 97 R N 2.548 123.300 120.500 0.420 0.000 2.750 97 R HA 0.615 4.955 4.340 -0.000 0.000 0.281 97 R C -1.567 174.701 176.300 -0.054 0.000 0.972 97 R CA -0.777 55.311 56.100 -0.020 0.000 0.912 97 R CB 2.137 32.457 30.300 0.033 0.000 1.187 97 R HN 0.855 nan 8.270 nan 0.000 0.464 98 M N 5.278 124.743 119.600 -0.225 0.000 2.224 98 M HA 0.295 4.775 4.480 -0.000 0.000 0.281 98 M C -2.148 174.055 176.300 -0.162 0.000 1.025 98 M CA -0.634 54.465 55.300 -0.335 0.000 0.954 98 M CB 1.785 34.119 32.600 -0.444 0.000 1.639 98 M HN 0.762 nan 8.290 nan 0.000 0.461 99 Y N 2.183 122.401 120.300 -0.135 0.000 2.615 99 Y HA 0.975 5.525 4.550 -0.000 0.000 0.341 99 Y C -0.442 175.562 175.900 0.173 0.000 1.089 99 Y CA -0.370 57.756 58.100 0.042 0.000 1.049 99 Y CB 1.423 39.906 38.460 0.039 0.000 1.296 99 Y HN 0.854 nan 8.280 nan 0.000 0.470 100 G N -0.608 108.514 108.800 0.537 0.000 2.335 100 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 100 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 100 G C -1.952 173.255 174.900 0.512 0.000 1.261 100 G CA -0.456 44.935 45.100 0.484 0.000 0.871 100 G HN 1.580 nan 8.290 nan 0.000 0.491 101 c N -0.345 118.512 118.600 0.428 0.000 3.146 101 c HA 0.708 5.278 4.570 -0.000 0.000 0.405 101 c C -1.490 172.760 174.090 0.267 0.000 1.012 101 c CA -1.448 55.060 56.329 0.299 0.000 1.217 101 c CB 1.213 43.822 42.510 0.165 0.000 1.599 101 c HN 0.756 nan 8.230 nan 0.000 0.567 102 D N 1.291 121.829 120.400 0.231 0.000 2.228 102 D HA 0.691 5.331 4.640 -0.000 0.000 0.247 102 D C -0.153 176.224 176.300 0.129 0.000 0.995 102 D CA -0.096 54.018 54.000 0.190 0.000 0.903 102 D CB 2.314 43.230 40.800 0.194 0.000 1.205 102 D HN 0.854 nan 8.370 nan 0.000 0.459 103 V N -1.963 118.032 119.914 0.135 0.000 2.914 103 V HA 0.905 5.025 4.120 -0.000 0.000 0.314 103 V C 0.415 176.574 176.094 0.109 0.000 1.084 103 V CA -0.856 61.515 62.300 0.117 0.000 0.963 103 V CB 1.538 33.453 31.823 0.154 0.000 1.025 103 V HN 0.530 nan 8.190 nan 0.000 0.432 104 G N 1.107 109.955 108.800 0.080 0.000 2.543 104 G HA2 0.425 4.385 3.960 -0.000 0.000 0.290 104 G HA3 0.425 4.385 3.960 -0.000 0.000 0.290 104 G C 1.049 176.000 174.900 0.086 0.000 1.310 104 G CA 0.065 45.203 45.100 0.064 0.000 1.025 104 G HN 1.624 nan 8.290 nan 0.000 0.502 105 S N -0.673 115.063 115.700 0.061 0.000 2.440 105 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 105 S C 1.426 176.070 174.600 0.073 0.000 1.010 105 S CA 1.872 60.113 58.200 0.069 0.000 0.972 105 S CB -0.288 62.934 63.200 0.038 0.000 0.774 105 S HN 0.657 nan 8.310 nan 0.000 0.501 106 D N 0.280 120.714 120.400 0.056 0.000 2.328 106 D HA 0.269 4.909 4.640 -0.000 0.000 0.226 106 D C 1.435 177.768 176.300 0.055 0.000 1.066 106 D CA 0.494 54.519 54.000 0.041 0.000 0.861 106 D CB -0.825 39.984 40.800 0.015 0.000 0.912 106 D HN 0.541 nan 8.370 nan 0.000 0.521 107 G N 0.101 108.970 108.800 0.116 0.000 2.189 107 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.267 107 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.267 107 G C 0.466 175.402 174.900 0.060 0.000 0.975 107 G CA 0.304 45.521 45.100 0.194 0.000 0.644 107 G HN 0.556 nan 8.290 nan 0.000 0.537 108 R N -0.434 120.077 120.500 0.019 0.000 2.500 108 R HA 0.660 5.000 4.340 -0.000 0.000 0.277 108 R C 0.804 177.108 176.300 0.008 0.000 1.026 108 R CA -0.810 55.281 56.100 -0.015 0.000 1.058 108 R CB 0.465 30.749 30.300 -0.026 0.000 1.078 108 R HN 0.338 nan 8.270 nan 0.000 0.509 109 L N 3.126 124.344 121.223 -0.009 0.000 2.581 109 L HA -0.099 4.241 4.340 -0.000 0.000 0.299 109 L C 0.182 177.052 176.870 -0.000 0.000 1.261 109 L CA 1.142 55.980 54.840 -0.004 0.000 0.866 109 L CB 0.299 42.339 42.059 -0.030 0.000 1.113 109 L HN 0.823 nan 8.230 nan 0.000 0.514 110 L N 2.286 123.512 121.223 0.006 0.000 2.854 110 L HA 0.419 4.759 4.340 -0.000 0.000 0.249 110 L C -0.063 176.787 176.870 -0.033 0.000 1.091 110 L CA -0.305 54.537 54.840 0.002 0.000 0.935 110 L CB 0.259 42.339 42.059 0.034 0.000 1.367 110 L HN 0.823 nan 8.230 nan 0.000 0.524 111 R N -0.513 119.948 120.500 -0.066 0.000 2.736 111 R HA 0.497 4.837 4.340 -0.000 0.000 0.250 111 R C -1.116 174.994 176.300 -0.316 0.000 1.098 111 R CA 0.134 56.109 56.100 -0.209 0.000 0.978 111 R CB 1.202 31.366 30.300 -0.227 0.000 1.263 111 R HN 0.059 nan 8.270 nan 0.000 0.460 112 G N 2.092 110.654 108.800 -0.396 0.000 2.441 112 G HA2 0.634 4.594 3.960 -0.000 0.000 0.334 112 G HA3 0.634 4.594 3.960 -0.000 0.000 0.334 112 G C -1.603 172.983 174.900 -0.522 0.000 1.161 112 G CA -0.305 44.621 45.100 -0.290 0.000 0.935 112 G HN 0.342 nan 8.290 nan 0.000 0.488 113 Y N -0.742 119.614 120.300 0.095 0.000 2.492 113 Y HA 0.631 5.181 4.550 0.000 0.000 0.346 113 Y C -0.152 175.813 175.900 0.109 0.000 0.997 113 Y CA -0.930 57.224 58.100 0.090 0.000 1.025 113 Y CB 3.152 41.660 38.460 0.080 0.000 1.263 113 Y HN 0.597 nan 8.280 nan 0.000 0.454 114 E N 2.564 122.906 120.200 0.236 0.000 2.683 114 E HA 0.348 4.698 4.350 -0.000 0.000 0.339 114 E C -1.861 174.844 176.600 0.175 0.000 0.921 114 E CA -0.527 55.929 56.400 0.092 0.000 0.786 114 E CB 0.885 30.540 29.700 -0.076 0.000 1.363 114 E HN 0.616 nan 8.360 nan 0.000 0.401 115 Q N 2.424 122.211 119.800 -0.022 0.000 2.578 115 Q HA 0.609 4.949 4.340 -0.000 0.000 0.284 115 Q C -1.300 174.594 176.000 -0.178 0.000 0.960 115 Q CA -0.982 54.901 55.803 0.133 0.000 0.809 115 Q CB 1.363 30.224 28.738 0.206 0.000 1.462 115 Q HN 0.282 nan 8.270 nan 0.000 0.392 116 F N 0.108 120.260 119.950 0.336 0.000 2.565 116 F HA 0.855 5.382 4.527 -0.000 0.000 0.313 116 F C -0.530 175.489 175.800 0.365 0.000 1.091 116 F CA -0.786 57.424 58.000 0.351 0.000 0.915 116 F CB 2.681 41.893 39.000 0.353 0.000 1.208 116 F HN 0.791 nan 8.300 nan 0.000 0.453 117 A N 2.228 125.347 122.820 0.498 0.000 2.359 117 A HA 0.660 4.980 4.320 -0.000 0.000 0.303 117 A C -2.306 175.532 177.584 0.424 0.000 1.066 117 A CA -0.592 51.693 52.037 0.413 0.000 0.730 117 A CB 0.860 20.034 19.000 0.290 0.000 1.211 117 A HN 0.668 nan 8.150 nan 0.000 0.439 118 Y N 1.852 122.296 120.300 0.240 0.000 2.335 118 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 118 Y C 0.070 176.045 175.900 0.126 0.000 0.977 118 Y CA -0.698 57.500 58.100 0.163 0.000 1.114 118 Y CB 1.049 39.583 38.460 0.123 0.000 1.182 118 Y HN 0.906 nan 8.280 nan 0.000 0.463 119 D N 4.217 124.400 120.400 -0.361 0.000 2.811 119 D HA -0.201 4.439 4.640 -0.000 0.000 0.231 119 D C 1.202 177.428 176.300 -0.124 0.000 1.157 119 D CA 2.017 55.812 54.000 -0.340 0.000 0.716 119 D CB -1.172 39.292 40.800 -0.561 0.000 1.077 119 D HN 1.196 nan 8.370 nan 0.000 0.428 120 G N -2.239 106.552 108.800 -0.015 0.000 2.268 120 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.240 120 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.240 120 G C 0.656 175.593 174.900 0.060 0.000 1.010 120 G CA 0.287 45.400 45.100 0.022 0.000 0.618 120 G HN 0.601 nan 8.290 nan 0.000 0.516 121 C N 2.089 121.432 119.300 0.070 0.000 2.364 121 C HA 0.635 5.095 4.460 -0.000 0.000 0.356 121 C C 0.453 175.567 174.990 0.206 0.000 1.201 121 C CA -1.116 57.969 59.018 0.113 0.000 2.227 121 C CB 1.125 28.913 27.740 0.079 0.000 2.387 121 C HN 0.493 nan 8.230 nan 0.000 0.546 122 D N -0.022 120.498 120.400 0.200 0.000 2.423 122 D HA 0.070 4.710 4.640 -0.000 0.000 0.238 122 D C -0.071 176.432 176.300 0.339 0.000 1.142 122 D CA 0.470 54.623 54.000 0.254 0.000 0.884 122 D CB 0.790 41.706 40.800 0.193 0.000 1.199 122 D HN 0.750 nan 8.370 nan 0.000 0.438 123 Y N 1.442 121.890 120.300 0.246 0.000 2.886 123 Y HA 0.373 4.923 4.550 -0.000 0.000 0.244 123 Y C 0.005 176.016 175.900 0.185 0.000 1.017 123 Y CA -0.140 58.106 58.100 0.242 0.000 1.389 123 Y CB 0.905 39.538 38.460 0.289 0.000 1.477 123 Y HN 0.392 nan 8.280 nan 0.000 0.466 124 I N 0.907 121.692 120.570 0.359 0.000 2.775 124 I HA 0.662 4.832 4.170 -0.000 0.000 0.295 124 I C -1.998 174.393 176.117 0.458 0.000 1.287 124 I CA -0.893 60.550 61.300 0.239 0.000 1.029 124 I CB 2.041 40.035 38.000 -0.009 0.000 1.282 124 I HN 0.182 nan 8.210 nan 0.000 0.426 125 A N 6.375 129.480 122.820 0.475 0.000 2.455 125 A HA 0.647 4.967 4.320 -0.000 0.000 0.300 125 A C -1.686 176.200 177.584 0.503 0.000 1.040 125 A CA -0.542 51.792 52.037 0.495 0.000 0.697 125 A CB 1.679 20.871 19.000 0.320 0.000 1.265 125 A HN 0.667 nan 8.150 nan 0.000 0.407 126 L N 2.131 123.570 121.223 0.360 0.000 2.410 126 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 126 L C 0.364 177.177 176.870 -0.095 0.000 1.144 126 L CA 0.490 55.214 54.840 -0.193 0.000 0.863 126 L CB -0.326 41.538 42.059 -0.325 0.000 1.140 126 L HN 0.787 nan 8.230 nan 0.000 0.463 127 N N 2.962 121.565 118.700 -0.162 0.000 2.354 127 N HA 0.003 4.743 4.740 -0.000 0.000 0.246 127 N C 0.711 176.150 175.510 -0.119 0.000 1.285 127 N CA 0.035 53.038 53.050 -0.079 0.000 0.925 127 N CB 0.446 38.898 38.487 -0.058 0.000 1.174 127 N HN 0.771 nan 8.380 nan 0.000 0.478 128 E N 0.545 120.694 120.200 -0.085 0.000 2.219 128 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 128 E C 0.636 177.168 176.600 -0.113 0.000 0.998 128 E CA 1.688 58.021 56.400 -0.112 0.000 0.818 128 E CB 0.021 29.680 29.700 -0.070 0.000 0.741 128 E HN 0.638 nan 8.360 nan 0.000 0.477 129 D N 0.254 120.596 120.400 -0.097 0.000 2.312 129 D HA -0.177 4.463 4.640 -0.000 0.000 0.211 129 D C 1.075 177.311 176.300 -0.107 0.000 0.964 129 D CA 0.541 54.489 54.000 -0.087 0.000 0.877 129 D CB -0.371 40.389 40.800 -0.067 0.000 0.924 129 D HN 0.407 nan 8.370 nan 0.000 0.515 130 L N -1.483 119.648 121.223 -0.154 0.000 3.865 130 L HA -0.299 4.041 4.340 -0.000 0.000 0.408 130 L C 1.046 177.817 176.870 -0.165 0.000 1.209 130 L CA 0.451 55.190 54.840 -0.169 0.000 0.940 130 L CB -1.562 40.436 42.059 -0.102 0.000 1.971 130 L HN 0.192 nan 8.230 nan 0.000 0.899 131 R N -1.395 118.988 120.500 -0.195 0.000 2.561 131 R HA 0.147 4.487 4.340 -0.000 0.000 0.213 131 R C 0.859 177.053 176.300 -0.176 0.000 0.885 131 R CA 0.932 56.952 56.100 -0.133 0.000 1.002 131 R CB 0.793 31.057 30.300 -0.060 0.000 1.432 131 R HN 0.491 nan 8.270 nan 0.000 0.651 132 T N -2.127 112.289 114.554 -0.230 0.000 2.940 132 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 132 T C -0.942 173.574 174.700 -0.306 0.000 1.045 132 T CA -0.701 61.307 62.100 -0.153 0.000 1.018 132 T CB 1.667 70.528 68.868 -0.013 0.000 1.151 132 T HN 0.091 nan 8.240 nan 0.000 0.529 133 W N -0.301 121.076 121.300 0.129 0.000 2.864 133 W HA 0.583 5.243 4.660 -0.000 0.000 0.343 133 W C -0.584 175.989 176.519 0.090 0.000 1.109 133 W CA -0.777 56.653 57.345 0.141 0.000 1.192 133 W CB 2.137 31.703 29.460 0.176 0.000 1.426 133 W HN 0.613 nan 8.180 nan 0.000 0.529 134 T N 2.367 117.128 114.554 0.347 0.000 2.770 134 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 134 T C -0.458 174.338 174.700 0.160 0.000 0.988 134 T CA -0.456 61.766 62.100 0.203 0.000 0.957 134 T CB 0.874 69.839 68.868 0.162 0.000 0.930 134 T HN 0.476 nan 8.240 nan 0.000 0.443 135 A N 2.552 125.417 122.820 0.074 0.000 2.256 135 A HA 0.772 5.092 4.320 -0.000 0.000 0.317 135 A C 1.244 178.811 177.584 -0.029 0.000 1.318 135 A CA -0.478 51.537 52.037 -0.037 0.000 0.894 135 A CB 0.337 19.277 19.000 -0.100 0.000 1.165 135 A HN 0.975 nan 8.150 nan 0.000 0.525 136 A N 3.098 125.900 122.820 -0.029 0.000 1.862 136 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 136 A C 1.032 178.630 177.584 0.023 0.000 1.228 136 A CA 2.302 54.357 52.037 0.030 0.000 0.665 136 A CB -0.806 18.244 19.000 0.084 0.000 0.845 136 A HN 0.901 nan 8.150 nan 0.000 0.459 137 D N -3.585 116.829 120.400 0.023 0.000 2.589 137 D HA 0.420 5.060 4.640 -0.000 0.000 0.268 137 D C 1.045 177.338 176.300 -0.011 0.000 1.182 137 D CA -0.595 53.437 54.000 0.054 0.000 1.087 137 D CB -0.044 40.856 40.800 0.167 0.000 1.186 137 D HN 0.045 nan 8.370 nan 0.000 0.620 138 M N -0.323 119.285 119.600 0.013 0.000 2.200 138 M HA 0.053 4.533 4.480 -0.000 0.000 0.265 138 M C 2.054 178.274 176.300 -0.133 0.000 1.066 138 M CA 1.391 56.660 55.300 -0.052 0.000 1.127 138 M CB -1.428 31.154 32.600 -0.031 0.000 1.379 138 M HN 0.654 nan 8.290 nan 0.000 0.420 139 A N 0.298 123.042 122.820 -0.127 0.000 1.883 139 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 139 A C 2.370 179.822 177.584 -0.220 0.000 1.186 139 A CA 2.313 54.195 52.037 -0.258 0.000 0.624 139 A CB -1.037 17.648 19.000 -0.525 0.000 0.822 139 A HN 0.482 nan 8.150 nan 0.000 0.444 140 A N -1.425 121.166 122.820 -0.382 0.000 2.019 140 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 140 A C 2.057 179.378 177.584 -0.439 0.000 1.164 140 A CA 2.035 53.573 52.037 -0.832 0.000 0.644 140 A CB -0.472 17.886 19.000 -1.070 0.000 0.805 140 A HN 0.539 nan 8.150 nan 0.000 0.449 141 Q N 0.022 119.656 119.800 -0.276 0.000 2.135 141 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 141 Q C 1.771 177.651 176.000 -0.200 0.000 0.981 141 Q CA 1.790 57.479 55.803 -0.191 0.000 0.856 141 Q CB -0.447 28.208 28.738 -0.137 0.000 0.902 141 Q HN 0.759 nan 8.270 nan 0.000 0.425 142 I N -0.742 119.682 120.570 -0.242 0.000 2.142 142 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 142 I C 2.017 178.022 176.117 -0.188 0.000 1.078 142 I CA 1.601 62.755 61.300 -0.243 0.000 1.343 142 I CB -0.598 37.136 38.000 -0.444 0.000 1.046 142 I HN 0.218 nan 8.210 nan 0.000 0.405 143 T N 0.507 114.937 114.554 -0.206 0.000 2.652 143 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 143 T C 2.011 176.381 174.700 -0.550 0.000 1.039 143 T CA 1.555 63.405 62.100 -0.417 0.000 1.153 143 T CB -0.399 68.120 68.868 -0.582 0.000 0.863 143 T HN 0.312 nan 8.240 nan 0.000 0.428 144 R N 1.001 121.227 120.500 -0.456 0.000 2.113 144 R HA -0.183 4.157 4.340 -0.000 0.000 0.244 144 R C 2.546 178.780 176.300 -0.110 0.000 1.142 144 R CA 1.827 57.743 56.100 -0.305 0.000 0.953 144 R CB -0.269 29.947 30.300 -0.140 0.000 0.860 144 R HN 0.301 nan 8.270 nan 0.000 0.438 145 R N 0.806 121.254 120.500 -0.087 0.000 2.082 145 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 145 R C 2.446 178.766 176.300 0.033 0.000 1.136 145 R CA 2.557 58.647 56.100 -0.017 0.000 0.935 145 R CB -0.198 30.075 30.300 -0.045 0.000 0.842 145 R HN 0.383 nan 8.270 nan 0.000 0.430 146 K N -1.224 119.197 120.400 0.036 0.000 2.148 146 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 146 K C 1.715 178.450 176.600 0.224 0.000 1.050 146 K CA 1.281 57.636 56.287 0.113 0.000 0.942 146 K CB -0.292 32.283 32.500 0.125 0.000 0.724 146 K HN 0.228 nan 8.250 nan 0.000 0.446 147 W N 2.500 123.723 121.300 -0.128 0.000 2.467 147 W HA 0.042 4.702 4.660 -0.000 0.000 0.275 147 W C 1.815 178.337 176.519 0.003 0.000 1.239 147 W CA 0.557 57.806 57.345 -0.160 0.000 1.266 147 W CB -0.252 28.915 29.460 -0.488 0.000 1.112 147 W HN 0.243 nan 8.180 nan 0.000 0.576 148 E N -0.557 119.796 120.200 0.254 0.000 2.107 148 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 148 E C 1.957 178.660 176.600 0.172 0.000 0.982 148 E CA 1.056 57.617 56.400 0.269 0.000 0.809 148 E CB -0.102 29.730 29.700 0.220 0.000 0.756 148 E HN 0.118 nan 8.360 nan 0.000 0.459 149 Q N 0.378 120.251 119.800 0.122 0.000 2.046 149 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 149 Q C 1.802 177.834 176.000 0.054 0.000 0.975 149 Q CA 1.666 57.514 55.803 0.075 0.000 0.836 149 Q CB -0.119 28.651 28.738 0.054 0.000 0.896 149 Q HN 0.241 nan 8.270 nan 0.000 0.428 150 A N -0.890 121.957 122.820 0.044 0.000 2.235 150 A HA 0.324 4.644 4.320 -0.000 0.000 0.208 150 A C 1.265 178.833 177.584 -0.026 0.000 1.172 150 A CA 0.740 52.763 52.037 -0.022 0.000 0.786 150 A CB -0.696 18.250 19.000 -0.089 0.000 0.804 150 A HN 0.496 nan 8.150 nan 0.000 0.479 151 G N -1.390 107.444 108.800 0.057 0.000 2.272 151 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.280 151 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.280 151 G C 0.979 175.930 174.900 0.084 0.000 1.067 151 G CA 0.769 45.925 45.100 0.093 0.000 0.902 151 G HN 1.343 nan 8.290 nan 0.000 0.500 152 A N -0.203 122.670 122.820 0.089 0.000 1.940 152 A HA 0.260 4.580 4.320 -0.000 0.000 0.219 152 A C 2.873 180.674 177.584 0.361 0.000 1.176 152 A CA 2.580 54.600 52.037 -0.029 0.000 0.631 152 A CB -0.770 18.046 19.000 -0.307 0.000 0.814 152 A HN 1.970 nan 8.150 nan 0.000 0.446 153 A N -0.129 123.081 122.820 0.650 0.000 1.892 153 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 153 A C 1.868 179.576 177.584 0.206 0.000 1.188 153 A CA 2.149 54.419 52.037 0.389 0.000 0.631 153 A CB -0.553 18.509 19.000 0.103 0.000 0.822 153 A HN 0.495 nan 8.150 nan 0.000 0.447 154 E N -1.469 118.822 120.200 0.151 0.000 2.153 154 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 154 E C 1.694 178.340 176.600 0.078 0.000 0.988 154 E CA 1.235 57.687 56.400 0.087 0.000 0.811 154 E CB -0.539 29.202 29.700 0.068 0.000 0.746 154 E HN 0.798 nan 8.360 nan 0.000 0.466 155 Y N -0.237 120.005 120.300 -0.097 0.000 2.070 155 Y HA -0.360 4.190 4.550 -0.000 0.000 0.280 155 Y C 1.758 177.564 175.900 -0.158 0.000 1.148 155 Y CA 1.801 59.766 58.100 -0.226 0.000 1.125 155 Y CB -0.254 37.918 38.460 -0.481 0.000 0.975 155 Y HN 0.052 nan 8.280 nan 0.000 0.492 156 Y N 0.062 120.416 120.300 0.090 0.000 2.145 156 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 156 Y C 2.719 178.634 175.900 0.024 0.000 1.145 156 Y CA 1.670 59.785 58.100 0.025 0.000 1.148 156 Y CB -1.059 37.503 38.460 0.170 0.000 0.981 156 Y HN 0.093 nan 8.280 nan 0.000 0.507 157 R N 0.811 121.418 120.500 0.178 0.000 2.113 157 R HA -0.280 4.060 4.340 -0.000 0.000 0.244 157 R C 2.363 178.681 176.300 0.031 0.000 1.142 157 R CA 1.826 57.968 56.100 0.072 0.000 0.953 157 R CB -0.672 29.647 30.300 0.032 0.000 0.860 157 R HN 0.311 nan 8.270 nan 0.000 0.438 158 A N -0.069 122.753 122.820 0.003 0.000 1.903 158 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 158 A C 2.110 179.696 177.584 0.003 0.000 1.191 158 A CA 1.831 53.853 52.037 -0.025 0.000 0.638 158 A CB -1.056 17.896 19.000 -0.080 0.000 0.823 158 A HN 0.722 nan 8.150 nan 0.000 0.451 159 Y N -0.104 120.132 120.300 -0.107 0.000 2.176 159 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 159 Y C 1.948 177.846 175.900 -0.004 0.000 1.122 159 Y CA 1.289 59.342 58.100 -0.078 0.000 1.128 159 Y CB -0.400 37.977 38.460 -0.138 0.000 1.005 159 Y HN 0.152 nan 8.280 nan 0.000 0.509 160 L N 1.227 122.378 121.223 -0.120 0.000 2.051 160 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 160 L C 2.303 179.071 176.870 -0.170 0.000 1.076 160 L CA 1.994 56.730 54.840 -0.174 0.000 0.758 160 L CB -1.551 40.513 42.059 0.008 0.000 0.890 160 L HN 0.413 nan 8.230 nan 0.000 0.433 161 E N -1.437 118.698 120.200 -0.107 0.000 2.106 161 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 161 E C 1.992 178.532 176.600 -0.099 0.000 0.984 161 E CA 1.002 57.351 56.400 -0.086 0.000 0.806 161 E CB -0.081 29.584 29.700 -0.058 0.000 0.750 161 E HN 0.600 nan 8.360 nan 0.000 0.458 162 G N 0.301 109.031 108.800 -0.117 0.000 2.639 162 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.201 162 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.201 162 G C 1.214 176.058 174.900 -0.094 0.000 1.260 162 G CA 0.212 45.255 45.100 -0.096 0.000 0.749 162 G HN 0.149 nan 8.290 nan 0.000 0.611 163 E N 0.051 120.212 120.200 -0.064 0.000 2.070 163 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 163 E C 2.423 179.056 176.600 0.055 0.000 1.004 163 E CA 1.855 58.302 56.400 0.079 0.000 0.805 163 E CB -0.403 29.453 29.700 0.260 0.000 0.744 163 E HN 0.389 nan 8.360 nan 0.000 0.451 164 c N -0.135 118.215 118.600 -0.417 0.000 2.440 164 c HA -0.157 4.413 4.570 -0.000 0.000 0.282 164 c C 2.622 176.730 174.090 0.029 0.000 1.223 164 c CA 1.286 57.456 56.329 -0.265 0.000 1.744 164 c CB -1.176 41.062 42.510 -0.454 0.000 2.061 164 c HN 0.423 nan 8.230 nan 0.000 0.456 165 V N 1.552 121.443 119.914 -0.039 0.000 2.317 165 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 165 V C 2.558 178.657 176.094 0.008 0.000 1.065 165 V CA 2.745 65.053 62.300 0.014 0.000 1.049 165 V CB -1.088 30.713 31.823 -0.037 0.000 0.651 165 V HN 0.661 nan 8.190 nan 0.000 0.450 166 E N -1.303 118.860 120.200 -0.061 0.000 2.058 166 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 166 E C 2.046 178.521 176.600 -0.209 0.000 0.997 166 E CA 1.862 58.161 56.400 -0.169 0.000 0.801 166 E CB -0.246 29.317 29.700 -0.227 0.000 0.746 166 E HN 0.747 nan 8.360 nan 0.000 0.450 167 W N 0.750 121.969 121.300 -0.134 0.000 2.418 167 W HA -0.092 4.568 4.660 -0.000 0.000 0.292 167 W C 2.179 178.424 176.519 -0.456 0.000 1.213 167 W CA 0.151 57.300 57.345 -0.326 0.000 1.283 167 W CB -0.443 28.893 29.460 -0.206 0.000 1.119 167 W HN 0.117 nan 8.180 nan 0.000 0.542 168 L N -0.011 121.277 121.223 0.108 0.000 2.129 168 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 168 L C 2.009 178.867 176.870 -0.021 0.000 1.087 168 L CA 2.150 57.076 54.840 0.143 0.000 0.757 168 L CB -1.149 41.019 42.059 0.183 0.000 0.896 168 L HN 0.035 nan 8.230 nan 0.000 0.434 169 H N -1.173 117.803 119.070 -0.158 0.000 2.372 169 H HA -0.023 4.532 4.556 -0.000 0.000 0.301 169 H C 2.361 177.544 175.328 -0.241 0.000 1.065 169 H CA 1.615 57.542 56.048 -0.201 0.000 1.364 169 H CB 0.087 29.732 29.762 -0.194 0.000 1.406 169 H HN 0.208 nan 8.280 nan 0.000 0.521 170 R N -0.210 120.155 120.500 -0.224 0.000 2.096 170 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 170 R C 1.554 177.773 176.300 -0.136 0.000 1.139 170 R CA 1.848 57.783 56.100 -0.275 0.000 0.952 170 R CB -0.479 29.528 30.300 -0.489 0.000 0.854 170 R HN 0.329 nan 8.270 nan 0.000 0.436 171 Y N 0.120 120.414 120.300 -0.009 0.000 2.242 171 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 171 Y C 2.040 177.659 175.900 -0.468 0.000 1.137 171 Y CA 0.755 58.783 58.100 -0.121 0.000 1.181 171 Y CB -0.594 37.851 38.460 -0.026 0.000 0.989 171 Y HN 0.042 nan 8.280 nan 0.000 0.527 172 L N -0.184 120.880 121.223 -0.265 0.000 2.201 172 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 172 L C 2.150 178.780 176.870 -0.401 0.000 1.105 172 L CA 1.360 55.946 54.840 -0.423 0.000 0.775 172 L CB -0.406 41.325 42.059 -0.548 0.000 0.913 172 L HN 0.201 nan 8.230 nan 0.000 0.440 173 K N -0.340 119.877 120.400 -0.306 0.000 2.116 173 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 173 K C 1.669 178.132 176.600 -0.229 0.000 1.052 173 K CA 0.738 56.887 56.287 -0.230 0.000 0.952 173 K CB -0.126 32.282 32.500 -0.154 0.000 0.729 173 K HN 0.185 nan 8.250 nan 0.000 0.446 174 N N 0.562 119.116 118.700 -0.245 0.000 2.513 174 N HA -0.081 4.659 4.740 -0.000 0.000 0.187 174 N C 0.540 175.834 175.510 -0.360 0.000 1.056 174 N CA 0.930 53.867 53.050 -0.187 0.000 0.907 174 N CB 0.094 38.587 38.487 0.010 0.000 0.954 174 N HN 0.265 nan 8.380 nan 0.000 0.445 175 G N 0.000 108.420 108.800 -0.633 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 175 G CA 0.000 44.724 45.100 -0.626 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925