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 1ykl_1_C 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 0.002 0.000 0.726 2 I N 1.373 121.944 120.570 0.002 0.000 2.441 2 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 2 I C 0.291 176.409 176.117 0.002 0.000 1.049 2 I CA -0.080 61.221 61.300 0.002 0.000 1.381 2 I CB 0.535 38.537 38.000 0.003 0.000 1.409 2 I HN 0.288 nan 8.210 nan 0.000 0.523 3 E N 5.910 126.111 120.200 0.002 0.000 2.199 3 E HA 0.491 4.841 4.350 -0.000 0.000 0.269 3 E C -0.638 175.963 176.600 0.002 0.000 0.899 3 E CA -0.902 55.499 56.400 0.002 0.000 0.772 3 E CB 2.702 32.403 29.700 0.001 0.000 1.155 3 E HN 0.194 nan 8.360 nan 0.000 0.408 4 L N 1.206 122.430 121.223 0.002 0.000 2.492 4 L HA 0.431 4.770 4.340 -0.000 0.000 0.263 4 L C 0.381 177.252 176.870 0.002 0.000 1.062 4 L CA -0.917 53.924 54.840 0.002 0.000 0.817 4 L CB 0.130 42.191 42.059 0.003 0.000 1.441 4 L HN 0.462 nan 8.230 nan 0.000 0.493 5 L N 1.285 122.508 121.223 0.001 0.000 2.485 5 L HA 0.164 4.504 4.340 -0.000 0.000 0.275 5 L C -1.846 175.025 176.870 0.002 0.000 1.207 5 L CA -1.393 53.448 54.840 0.001 0.000 0.855 5 L CB -0.582 41.477 42.059 0.000 0.000 1.114 5 L HN 0.434 nan 8.230 nan 0.000 0.485 6 P HA 0.129 nan 4.420 nan 0.000 0.274 6 P C -0.603 176.699 177.300 0.003 0.000 1.231 6 P CA -0.549 62.552 63.100 0.002 0.000 0.790 6 P CB 0.619 32.320 31.700 0.001 0.000 0.951 7 E N 0.691 120.894 120.200 0.005 0.000 2.383 7 E HA 0.097 4.447 4.350 -0.000 0.000 0.264 7 E C -0.461 176.144 176.600 0.008 0.000 1.050 7 E CA -0.267 56.138 56.400 0.008 0.000 0.896 7 E CB 0.451 30.159 29.700 0.013 0.000 0.982 7 E HN 0.345 nan 8.360 nan 0.000 0.424 8 T N 5.348 119.908 114.554 0.009 0.000 2.940 8 T HA 0.128 4.478 4.350 -0.000 0.000 0.309 8 T C -2.172 172.536 174.700 0.014 0.000 1.056 8 T CA -0.894 61.212 62.100 0.009 0.000 1.137 8 T CB 0.580 69.453 68.868 0.008 0.000 0.976 8 T HN 0.404 nan 8.240 nan 0.000 0.547 9 P HA 0.221 nan 4.420 nan 0.000 0.272 9 P C -0.175 177.138 177.300 0.023 0.000 1.223 9 P CA -0.367 62.740 63.100 0.012 0.000 0.784 9 P CB 0.545 32.248 31.700 0.006 0.000 0.923 10 S N 1.585 117.303 115.700 0.030 0.000 2.600 10 S HA 0.200 4.670 4.470 -0.000 0.000 0.265 10 S C -0.469 174.151 174.600 0.033 0.000 1.325 10 S CA -0.204 58.026 58.200 0.051 0.000 1.002 10 S CB -0.073 63.161 63.200 0.058 0.000 0.921 10 S HN 0.300 nan 8.310 nan 0.000 0.554 11 Q N 0.839 120.665 119.800 0.044 0.000 2.418 11 Q HA 0.259 4.599 4.340 -0.000 0.000 0.282 11 Q C -0.466 175.560 176.000 0.044 0.000 1.044 11 Q CA -0.617 55.203 55.803 0.028 0.000 0.813 11 Q CB 1.589 30.337 28.738 0.016 0.000 1.428 11 Q HN 0.799 nan 8.270 nan 0.000 0.402 12 T N -0.455 114.115 114.554 0.026 0.000 2.855 12 T HA 0.229 4.579 4.350 -0.000 0.000 0.314 12 T C 1.053 175.777 174.700 0.040 0.000 1.077 12 T CA 0.795 62.917 62.100 0.037 0.000 1.095 12 T CB 0.573 69.447 68.868 0.010 0.000 0.987 12 T HN 0.636 nan 8.240 nan 0.000 0.546 13 A N 2.471 125.328 122.820 0.060 0.000 2.072 13 A HA 0.538 4.858 4.320 -0.000 0.000 0.216 13 A C 1.411 178.967 177.584 -0.046 0.000 1.156 13 A CA 0.888 52.927 52.037 0.004 0.000 0.701 13 A CB -1.272 17.739 19.000 0.017 0.000 0.816 13 A HN 2.016 nan 8.150 nan 0.000 0.458 14 G N -1.302 107.477 108.800 -0.034 0.000 2.746 14 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.685 14 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.685 14 G C -1.531 173.280 174.900 -0.147 0.000 1.350 14 G CA -0.230 44.820 45.100 -0.083 0.000 0.837 14 G HN 0.105 nan 8.290 nan 0.000 0.564 15 P HA 0.005 nan 4.420 nan 0.000 0.225 15 P C 0.754 177.888 177.300 -0.276 0.000 1.156 15 P CA 1.343 64.228 63.100 -0.357 0.000 0.787 15 P CB 0.013 31.296 31.700 -0.694 0.000 0.802 16 Y N -1.069 119.258 120.300 0.046 0.000 2.583 16 Y HA 0.143 4.693 4.550 -0.000 0.000 0.294 16 Y C 2.166 178.011 175.900 -0.092 0.000 1.170 16 Y CA -0.996 57.121 58.100 0.027 0.000 1.265 16 Y CB -1.228 37.242 38.460 0.017 0.000 1.119 16 Y HN -0.215 nan 8.280 nan 0.000 0.522 17 V N 0.034 119.848 119.914 -0.166 0.000 2.568 17 V HA -0.343 3.777 4.120 -0.000 0.000 0.253 17 V C 1.832 177.657 176.094 -0.449 0.000 1.072 17 V CA 2.257 64.337 62.300 -0.368 0.000 1.084 17 V CB -0.247 31.274 31.823 -0.502 0.000 0.676 17 V HN 0.523 nan 8.190 nan 0.000 0.469 18 H N 0.666 119.728 119.070 -0.014 0.000 2.390 18 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 18 H C 2.139 177.451 175.328 -0.027 0.000 1.106 18 H CA 2.324 58.378 56.048 0.011 0.000 1.297 18 H CB -0.559 29.257 29.762 0.091 0.000 1.375 18 H HN 0.690 nan 8.280 nan 0.000 0.509 19 I N -2.012 118.585 120.570 0.045 0.000 2.493 19 I HA -0.013 4.157 4.170 -0.000 0.000 0.254 19 I C 2.263 178.355 176.117 -0.041 0.000 1.160 19 I CA 1.830 63.138 61.300 0.013 0.000 1.445 19 I CB -0.150 37.860 38.000 0.016 0.000 1.086 19 I HN 0.182 nan 8.210 nan 0.000 0.433 20 G N 0.805 109.552 108.800 -0.088 0.000 2.762 20 G HA2 0.312 4.272 3.960 -0.000 0.000 0.209 20 G HA3 0.312 4.272 3.960 -0.000 0.000 0.209 20 G C 1.260 176.074 174.900 -0.143 0.000 1.134 20 G CA 0.081 45.113 45.100 -0.114 0.000 0.781 20 G HN 0.412 nan 8.290 nan 0.000 0.528 21 L N -0.599 120.506 121.223 -0.197 0.000 3.360 21 L HA 0.485 4.825 4.340 -0.000 0.000 0.303 21 L C 0.661 177.558 176.870 0.045 0.000 1.218 21 L CA 0.134 54.874 54.840 -0.166 0.000 1.059 21 L CB 1.219 42.956 42.059 -0.537 0.000 1.468 21 L HN 0.139 nan 8.230 nan 0.000 0.614 22 A N -0.151 122.676 122.820 0.011 0.000 3.448 22 A HA 0.401 4.721 4.320 -0.000 0.000 0.232 22 A C 0.567 178.091 177.584 -0.100 0.000 1.018 22 A CA -0.286 51.780 52.037 0.048 0.000 0.996 22 A CB 0.069 19.340 19.000 0.451 0.000 1.283 22 A HN 0.078 nan 8.150 nan 0.000 0.586 23 L N 0.312 121.445 121.223 -0.150 0.000 1.997 23 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 23 L C 2.446 179.226 176.870 -0.151 0.000 1.074 23 L CA 2.699 57.465 54.840 -0.124 0.000 0.763 23 L CB -0.367 41.630 42.059 -0.103 0.000 0.890 23 L HN 0.806 nan 8.230 nan 0.000 0.434 24 E N -0.669 119.360 120.200 -0.285 0.000 2.006 24 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 24 E C 2.235 178.721 176.600 -0.191 0.000 0.993 24 E CA 1.034 57.279 56.400 -0.259 0.000 0.808 24 E CB -0.191 29.265 29.700 -0.406 0.000 0.764 24 E HN 0.409 nan 8.360 nan 0.000 0.449 25 A N 0.996 123.662 122.820 -0.256 0.000 2.009 25 A HA -0.233 4.086 4.320 -0.000 0.000 0.222 25 A C 2.182 179.747 177.584 -0.033 0.000 1.175 25 A CA 2.127 54.120 52.037 -0.074 0.000 0.651 25 A CB -0.726 18.292 19.000 0.030 0.000 0.815 25 A HN 0.405 nan 8.150 nan 0.000 0.459 26 A N -1.691 121.135 122.820 0.010 0.000 2.275 26 A HA 0.437 4.757 4.320 -0.000 0.000 0.212 26 A C 1.701 179.293 177.584 0.013 0.000 1.201 26 A CA 1.053 53.124 52.037 0.057 0.000 0.843 26 A CB -1.079 17.996 19.000 0.125 0.000 0.873 26 A HN 1.954 nan 8.150 nan 0.000 0.492 27 G N 0.153 108.942 108.800 -0.019 0.000 2.341 27 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.292 27 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.292 27 G C -0.197 174.689 174.900 -0.024 0.000 1.021 27 G CA 0.457 45.544 45.100 -0.022 0.000 0.905 27 G HN 0.492 nan 8.290 nan 0.000 0.508 28 N N 0.429 119.110 118.700 -0.032 0.000 2.472 28 N HA 0.597 5.337 4.740 -0.000 0.000 0.289 28 N C -1.987 173.498 175.510 -0.042 0.000 1.156 28 N CA -1.734 51.296 53.050 -0.033 0.000 0.940 28 N CB 1.368 39.836 38.487 -0.031 0.000 1.200 28 N HN 0.097 nan 8.380 nan 0.000 0.511 29 P HA 0.050 nan 4.420 nan 0.000 0.268 29 P C -0.196 177.081 177.300 -0.039 0.000 1.204 29 P CA -0.087 62.993 63.100 -0.033 0.000 0.768 29 P CB 0.150 31.835 31.700 -0.024 0.000 0.842 30 T N 1.167 115.695 114.554 -0.043 0.000 2.847 30 T HA 0.431 4.781 4.350 -0.000 0.000 0.279 30 T C 0.548 175.235 174.700 -0.021 0.000 0.984 30 T CA -0.716 61.358 62.100 -0.043 0.000 0.988 30 T CB 1.175 70.011 68.868 -0.053 0.000 1.040 30 T HN 0.279 nan 8.240 nan 0.000 0.528 31 R N -0.044 120.449 120.500 -0.013 0.000 2.549 31 R HA 0.322 4.662 4.340 -0.000 0.000 0.259 31 R C 1.096 177.403 176.300 0.012 0.000 1.095 31 R CA -0.483 55.618 56.100 0.000 0.000 1.148 31 R CB 0.248 30.550 30.300 0.004 0.000 1.181 31 R HN 0.781 nan 8.270 nan 0.000 0.571 32 D N 0.456 120.868 120.400 0.020 0.000 2.103 32 D HA -0.165 4.475 4.640 -0.000 0.000 0.190 32 D C -0.032 176.297 176.300 0.047 0.000 0.997 32 D CA 1.632 55.650 54.000 0.030 0.000 0.833 32 D CB 0.263 41.081 40.800 0.030 0.000 0.961 32 D HN 0.243 nan 8.370 nan 0.000 0.447 33 Q N 0.764 120.600 119.800 0.059 0.000 2.372 33 Q HA 0.264 4.604 4.340 -0.000 0.000 0.259 33 Q C -0.877 175.187 176.000 0.107 0.000 0.993 33 Q CA -0.281 55.577 55.803 0.091 0.000 0.854 33 Q CB 1.698 30.492 28.738 0.093 0.000 1.231 33 Q HN 0.178 nan 8.270 nan 0.000 0.462 34 E N 2.504 122.791 120.200 0.144 0.000 2.288 34 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 34 E C -0.616 176.155 176.600 0.285 0.000 0.885 34 E CA -0.885 55.617 56.400 0.170 0.000 0.767 34 E CB 2.397 32.166 29.700 0.114 0.000 1.220 34 E HN 0.512 nan 8.360 nan 0.000 0.427 35 I N 2.245 122.994 120.570 0.297 0.000 2.297 35 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 35 I C 0.089 176.516 176.117 0.517 0.000 1.033 35 I CA -0.183 61.322 61.300 0.342 0.000 1.253 35 I CB 0.714 38.832 38.000 0.197 0.000 1.396 35 I HN 0.265 nan 8.210 nan 0.000 0.476 36 W N 5.389 126.790 121.300 0.169 0.000 3.831 36 W HA 0.184 4.843 4.660 -0.001 0.000 0.369 36 W C 0.138 176.722 176.519 0.108 0.000 1.128 36 W CA -0.544 56.879 57.345 0.129 0.000 0.988 36 W CB 1.342 30.881 29.460 0.131 0.000 1.678 36 W HN 0.491 nan 8.180 nan 0.000 0.619 37 N N 1.737 120.028 118.700 -0.681 0.000 2.322 37 N HA 0.067 4.807 4.740 -0.000 0.000 0.216 37 N C -0.482 175.001 175.510 -0.045 0.000 1.144 37 N CA 0.056 52.826 53.050 -0.466 0.000 0.830 37 N CB -0.057 38.032 38.487 -0.663 0.000 1.034 37 N HN 0.139 nan 8.380 nan 0.000 0.484 38 R N 0.320 120.850 120.500 0.049 0.000 2.335 38 R HA 0.331 4.671 4.340 -0.000 0.000 0.302 38 R C 0.238 176.578 176.300 0.067 0.000 1.147 38 R CA -0.434 55.740 56.100 0.124 0.000 1.111 38 R CB 0.277 30.650 30.300 0.121 0.000 1.122 38 R HN 0.002 nan 8.270 nan 0.000 0.557 39 L N 1.432 122.678 121.223 0.039 0.000 2.179 39 L HA 0.290 4.630 4.340 -0.000 0.000 0.208 39 L C 0.656 177.486 176.870 -0.066 0.000 1.096 39 L CA 1.084 55.875 54.840 -0.083 0.000 0.779 39 L CB -0.095 41.873 42.059 -0.152 0.000 0.922 39 L HN 0.531 nan 8.230 nan 0.000 0.443 40 A N -0.930 121.956 122.820 0.109 0.000 2.355 40 A HA 0.566 4.886 4.320 -0.000 0.000 0.317 40 A C -0.204 177.487 177.584 0.178 0.000 1.094 40 A CA -0.642 51.510 52.037 0.192 0.000 0.764 40 A CB 0.791 19.915 19.000 0.206 0.000 1.230 40 A HN -0.008 nan 8.150 nan 0.000 0.448 41 K N 2.229 122.732 120.400 0.171 0.000 2.202 41 K HA 0.322 4.642 4.320 -0.000 0.000 0.264 41 K C -1.830 174.905 176.600 0.224 0.000 1.010 41 K CA -1.581 54.796 56.287 0.150 0.000 0.940 41 K CB 0.786 33.348 32.500 0.103 0.000 0.983 41 K HN 0.329 nan 8.250 nan 0.000 0.475 42 P HA -0.201 nan 4.420 nan 0.000 0.218 42 P C -0.275 177.014 177.300 -0.019 0.000 1.146 42 P CA 1.375 64.505 63.100 0.051 0.000 0.820 42 P CB 0.160 31.860 31.700 -0.001 0.000 0.778 43 D N -2.090 118.342 120.400 0.053 0.000 2.525 43 D HA 0.204 4.844 4.640 -0.000 0.000 0.229 43 D C 0.104 176.459 176.300 0.093 0.000 1.202 43 D CA -0.416 53.605 54.000 0.035 0.000 0.828 43 D CB -0.333 40.477 40.800 0.018 0.000 1.008 43 D HN -0.026 nan 8.370 nan 0.000 0.493 44 A N 1.706 124.646 122.820 0.200 0.000 2.316 44 A HA 0.574 4.894 4.320 -0.000 0.000 0.284 44 A C -2.246 175.451 177.584 0.189 0.000 1.115 44 A CA -1.227 50.915 52.037 0.175 0.000 0.812 44 A CB 0.467 19.574 19.000 0.178 0.000 1.064 44 A HN 0.087 nan 8.150 nan 0.000 0.489 45 P HA 0.474 nan 4.420 nan 0.000 0.272 45 P C 0.347 177.602 177.300 -0.075 0.000 1.223 45 P CA 1.003 64.099 63.100 -0.007 0.000 0.784 45 P CB 0.902 32.566 31.700 -0.060 0.000 0.923 46 G N 0.552 109.317 108.800 -0.058 0.000 2.479 46 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 46 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 46 G C -1.132 173.760 174.900 -0.014 0.000 1.295 46 G CA -0.723 44.308 45.100 -0.115 0.000 0.922 46 G HN 0.733 nan 8.290 nan 0.000 0.582 47 E N 0.372 120.538 120.200 -0.057 0.000 2.180 47 E HA 0.271 4.621 4.350 -0.000 0.000 0.283 47 E C 0.174 176.793 176.600 0.032 0.000 1.061 47 E CA -0.561 55.849 56.400 0.017 0.000 0.861 47 E CB 0.091 29.769 29.700 -0.037 0.000 1.056 47 E HN 0.500 nan 8.360 nan 0.000 0.407 48 H N 5.424 124.489 119.070 -0.008 0.000 2.848 48 H HA 0.174 4.730 4.556 -0.000 0.000 0.317 48 H C 0.319 175.680 175.328 0.056 0.000 1.046 48 H CA 0.100 56.168 56.048 0.033 0.000 1.470 48 H CB 0.315 30.107 29.762 0.050 0.000 1.483 48 H HN 0.470 nan 8.280 nan 0.000 0.548 49 I N 0.893 121.530 120.570 0.112 0.000 2.828 49 I HA 0.396 4.566 4.170 -0.000 0.000 0.302 49 I C -1.342 174.852 176.117 0.129 0.000 1.101 49 I CA -1.376 60.014 61.300 0.151 0.000 1.031 49 I CB 2.195 40.330 38.000 0.226 0.000 1.231 49 I HN 0.233 nan 8.210 nan 0.000 0.427 50 L N 5.403 126.690 121.223 0.106 0.000 2.307 50 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 50 L C -1.151 175.758 176.870 0.065 0.000 1.023 50 L CA -0.326 54.509 54.840 -0.009 0.000 0.810 50 L CB 1.455 43.495 42.059 -0.033 0.000 1.231 50 L HN 0.620 nan 8.230 nan 0.000 0.423 51 L N 5.811 127.056 121.223 0.037 0.000 2.331 51 L HA 0.716 5.056 4.340 -0.000 0.000 0.275 51 L C -1.017 175.791 176.870 -0.103 0.000 1.022 51 L CA -1.070 53.834 54.840 0.108 0.000 0.812 51 L CB 1.730 43.958 42.059 0.281 0.000 1.257 51 L HN 0.618 nan 8.230 nan 0.000 0.435 52 L N 0.173 121.209 121.223 -0.312 0.000 2.582 52 L HA 1.069 5.409 4.340 -0.000 0.000 0.257 52 L C -0.646 175.619 176.870 -1.008 0.000 0.974 52 L CA -0.304 54.088 54.840 -0.747 0.000 0.851 52 L CB 1.588 43.415 42.059 -0.388 0.000 1.424 52 L HN 0.636 nan 8.230 nan 0.000 0.412 53 G N 0.582 108.475 108.800 -1.511 0.000 2.506 53 G HA2 0.586 4.546 3.960 -0.000 0.000 0.292 53 G HA3 0.586 4.546 3.960 -0.000 0.000 0.292 53 G C -2.134 172.362 174.900 -0.673 0.000 1.425 53 G CA -0.666 43.919 45.100 -0.857 0.000 0.788 53 G HN 0.779 nan 8.290 nan 0.000 0.490 54 Q N -1.281 118.375 119.800 -0.239 0.000 2.399 54 Q HA 0.714 5.054 4.340 -0.000 0.000 0.276 54 Q C -1.055 174.860 176.000 -0.142 0.000 1.098 54 Q CA -1.004 54.670 55.803 -0.214 0.000 0.827 54 Q CB 3.192 31.718 28.738 -0.353 0.000 1.386 54 Q HN 0.396 nan 8.270 nan 0.000 0.443 55 V N 1.620 121.385 119.914 -0.248 0.000 2.487 55 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 55 V C -1.382 174.494 176.094 -0.363 0.000 1.028 55 V CA -0.789 61.425 62.300 -0.143 0.000 0.860 55 V CB 0.809 32.634 31.823 0.004 0.000 0.991 55 V HN 0.628 nan 8.190 nan 0.000 0.427 56 Y N 2.145 122.455 120.300 0.017 0.000 2.468 56 Y HA 0.578 5.128 4.550 -0.000 0.000 0.342 56 Y C 0.358 176.258 175.900 0.001 0.000 1.021 56 Y CA -1.004 57.096 58.100 -0.000 0.000 1.079 56 Y CB 1.699 40.144 38.460 -0.024 0.000 1.226 56 Y HN 0.832 nan 8.280 nan 0.000 0.460 57 D N -0.161 120.326 120.400 0.145 0.000 2.507 57 D HA 0.243 4.883 4.640 -0.000 0.000 0.280 57 D C 1.260 177.590 176.300 0.051 0.000 1.219 57 D CA -0.505 53.540 54.000 0.076 0.000 1.085 57 D CB 0.207 41.043 40.800 0.060 0.000 1.134 57 D HN 0.639 nan 8.370 nan 0.000 0.583 58 G N -1.553 107.257 108.800 0.017 0.000 2.920 58 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.208 58 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.208 58 G C 0.690 175.557 174.900 -0.055 0.000 1.159 58 G CA -0.118 44.976 45.100 -0.010 0.000 0.784 58 G HN 0.372 nan 8.290 nan 0.000 0.535 59 N N 0.233 118.868 118.700 -0.109 0.000 2.203 59 N HA 0.141 4.881 4.740 -0.000 0.000 0.207 59 N C 1.601 176.820 175.510 -0.485 0.000 1.130 59 N CA 0.650 53.555 53.050 -0.241 0.000 0.861 59 N CB 0.782 39.144 38.487 -0.208 0.000 1.005 59 N HN 0.308 nan 8.380 nan 0.000 0.507 60 G N 0.589 109.224 108.800 -0.275 0.000 2.162 60 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 60 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 60 G C -0.216 174.642 174.900 -0.071 0.000 0.976 60 G CA 0.192 45.173 45.100 -0.198 0.000 0.655 60 G HN 0.551 nan 8.290 nan 0.000 0.533 61 H N -0.667 118.510 119.070 0.179 0.000 2.511 61 H HA 0.581 5.137 4.556 -0.000 0.000 0.346 61 H C 0.920 176.317 175.328 0.114 0.000 1.128 61 H CA -0.853 55.284 56.048 0.148 0.000 1.342 61 H CB 1.016 30.824 29.762 0.077 0.000 1.470 61 H HN 0.186 nan 8.280 nan 0.000 0.546 62 L N 2.610 123.914 121.223 0.134 0.000 2.416 62 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 62 L C -0.208 176.603 176.870 -0.099 0.000 1.161 62 L CA -0.505 54.265 54.840 -0.117 0.000 0.845 62 L CB 0.670 42.640 42.059 -0.149 0.000 1.119 62 L HN 0.411 nan 8.230 nan 0.000 0.464 63 V N 5.342 125.173 119.914 -0.140 0.000 2.352 63 V HA 0.113 4.233 4.120 -0.000 0.000 0.253 63 V C 1.150 177.148 176.094 -0.159 0.000 1.083 63 V CA 0.007 62.243 62.300 -0.106 0.000 0.993 63 V CB 0.264 32.058 31.823 -0.048 0.000 1.111 63 V HN 0.705 nan 8.190 nan 0.000 0.490 64 R N 2.079 122.402 120.500 -0.295 0.000 2.317 64 R HA 0.065 4.405 4.340 -0.000 0.000 0.208 64 R C 0.380 176.492 176.300 -0.314 0.000 0.914 64 R CA 0.404 56.250 56.100 -0.424 0.000 1.060 64 R CB 0.163 29.898 30.300 -0.942 0.000 1.015 64 R HN 0.829 nan 8.270 nan 0.000 0.498 65 D N -0.636 119.698 120.400 -0.109 0.000 2.501 65 D HA -0.020 4.620 4.640 -0.000 0.000 0.224 65 D C 0.160 176.609 176.300 0.248 0.000 1.202 65 D CA -0.369 53.716 54.000 0.141 0.000 0.829 65 D CB 0.151 41.044 40.800 0.156 0.000 1.023 65 D HN -0.044 nan 8.370 nan 0.000 0.499 66 S N -0.070 115.735 115.700 0.175 0.000 2.585 66 S HA 0.492 4.962 4.470 -0.000 0.000 0.273 66 S C -0.378 174.410 174.600 0.314 0.000 1.339 66 S CA -0.795 57.524 58.200 0.198 0.000 1.028 66 S CB 0.732 63.989 63.200 0.096 0.000 0.906 66 S HN 0.227 nan 8.310 nan 0.000 0.528 67 F N 2.043 122.061 119.950 0.113 0.000 2.547 67 F HA 0.746 5.273 4.527 -0.000 0.000 0.316 67 F C -1.843 174.008 175.800 0.086 0.000 1.121 67 F CA -1.150 56.910 58.000 0.101 0.000 0.911 67 F CB 1.191 40.209 39.000 0.031 0.000 1.179 67 F HN 0.579 nan 8.300 nan 0.000 0.443 68 L N 4.661 125.305 121.223 -0.964 0.000 2.354 68 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 68 L C -1.045 175.339 176.870 -0.810 0.000 1.008 68 L CA -0.526 53.909 54.840 -0.676 0.000 0.819 68 L CB 2.371 44.016 42.059 -0.690 0.000 1.339 68 L HN 0.573 nan 8.230 nan 0.000 0.420 69 E N 1.081 121.036 120.200 -0.408 0.000 2.256 69 E HA 0.631 4.981 4.350 -0.000 0.000 0.268 69 E C -1.383 175.092 176.600 -0.208 0.000 0.877 69 E CA -0.723 55.460 56.400 -0.361 0.000 0.757 69 E CB 2.930 32.594 29.700 -0.060 0.000 1.183 69 E HN 0.399 nan 8.360 nan 0.000 0.418 70 V N 0.143 119.871 119.914 -0.310 0.000 2.815 70 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 70 V C -1.056 175.120 176.094 0.136 0.000 1.064 70 V CA -0.729 61.520 62.300 -0.086 0.000 0.952 70 V CB 2.113 33.846 31.823 -0.150 0.000 1.020 70 V HN 0.825 nan 8.190 nan 0.000 0.439 71 W N 5.499 126.839 121.300 0.065 0.000 2.968 71 W HA 0.651 5.311 4.660 0.000 0.000 0.337 71 W C -1.500 175.158 176.519 0.233 0.000 1.060 71 W CA -0.533 56.940 57.345 0.213 0.000 1.240 71 W CB 2.060 31.674 29.460 0.257 0.000 1.370 71 W HN 1.006 nan 8.180 nan 0.000 0.459 72 Q N 3.760 123.502 119.800 -0.097 0.000 2.418 72 Q HA 0.743 5.083 4.340 -0.000 0.000 0.282 72 Q C -1.144 174.511 176.000 -0.576 0.000 1.044 72 Q CA -0.972 54.696 55.803 -0.225 0.000 0.813 72 Q CB 2.050 30.716 28.738 -0.120 0.000 1.428 72 Q HN 0.397 nan 8.270 nan 0.000 0.402 73 A N 1.505 123.701 122.820 -1.040 0.000 2.406 73 A HA 0.329 4.649 4.320 -0.000 0.000 0.243 73 A C -0.153 177.128 177.584 -0.505 0.000 1.082 73 A CA 0.260 51.653 52.037 -1.073 0.000 0.786 73 A CB -0.133 18.223 19.000 -1.073 0.000 1.029 73 A HN 0.878 nan 8.150 nan 0.000 0.495 74 D N 0.238 120.355 120.400 -0.472 0.000 2.398 74 D HA 0.388 5.028 4.640 -0.000 0.000 0.264 74 D C 1.106 177.069 176.300 -0.561 0.000 1.263 74 D CA 0.242 53.787 54.000 -0.759 0.000 1.037 74 D CB 0.101 40.449 40.800 -0.753 0.000 1.101 74 D HN 0.442 nan 8.370 nan 0.000 0.551 75 A N -0.657 121.830 122.820 -0.555 0.000 1.968 75 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 75 A C 1.431 178.850 177.584 -0.275 0.000 1.169 75 A CA 0.810 52.624 52.037 -0.372 0.000 0.638 75 A CB -0.645 18.163 19.000 -0.319 0.000 0.812 75 A HN 0.536 nan 8.150 nan 0.000 0.446 76 N N -0.141 118.407 118.700 -0.254 0.000 2.313 76 N HA 0.185 4.925 4.740 -0.000 0.000 0.207 76 N C 0.871 176.269 175.510 -0.186 0.000 1.141 76 N CA 0.830 53.772 53.050 -0.181 0.000 0.830 76 N CB 0.275 38.680 38.487 -0.137 0.000 1.008 76 N HN 0.585 nan 8.380 nan 0.000 0.481 77 G N 0.938 109.587 108.800 -0.252 0.000 2.198 77 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 77 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 77 G C -0.298 174.447 174.900 -0.259 0.000 1.042 77 G CA -0.003 44.939 45.100 -0.264 0.000 0.791 77 G HN 0.423 nan 8.290 nan 0.000 0.502 78 E N -1.202 118.832 120.200 -0.277 0.000 2.238 78 E HA 0.539 4.889 4.350 -0.000 0.000 0.267 78 E C -0.800 175.650 176.600 -0.249 0.000 0.887 78 E CA -0.988 55.308 56.400 -0.173 0.000 0.769 78 E CB 1.348 31.000 29.700 -0.081 0.000 1.187 78 E HN 0.256 nan 8.360 nan 0.000 0.416 79 Y N 1.841 122.085 120.300 -0.094 0.000 2.365 79 Y HA 0.080 4.630 4.550 0.000 0.000 0.340 79 Y C 0.246 176.121 175.900 -0.042 0.000 1.016 79 Y CA -0.434 57.556 58.100 -0.183 0.000 1.196 79 Y CB 0.922 39.289 38.460 -0.155 0.000 1.167 79 Y HN 0.190 nan 8.280 nan 0.000 0.509 80 Q N 4.125 123.984 119.800 0.098 0.000 2.503 80 Q HA 0.047 4.387 4.340 -0.000 0.000 0.227 80 Q C 0.338 176.519 176.000 0.302 0.000 1.109 80 Q CA -0.233 55.674 55.803 0.173 0.000 0.922 80 Q CB 0.734 29.571 28.738 0.165 0.000 1.249 80 Q HN 0.822 nan 8.270 nan 0.000 0.530 81 D N 0.600 121.222 120.400 0.370 0.000 2.277 81 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 81 D C 0.302 176.767 176.300 0.275 0.000 0.962 81 D CA 0.228 54.495 54.000 0.444 0.000 0.865 81 D CB 0.151 41.158 40.800 0.345 0.000 0.939 81 D HN 0.291 nan 8.370 nan 0.000 0.510 82 A N 0.575 123.511 122.820 0.194 0.000 2.655 82 A HA 0.146 4.466 4.320 -0.000 0.000 0.297 82 A C -0.723 176.959 177.584 0.163 0.000 1.461 82 A CA -0.465 51.658 52.037 0.144 0.000 1.146 82 A CB -1.306 17.752 19.000 0.097 0.000 1.108 82 A HN 0.281 nan 8.150 nan 0.000 0.550 83 Y N 3.632 123.972 120.300 0.067 0.000 2.605 83 Y HA 0.199 4.749 4.550 0.000 0.000 0.336 83 Y C 0.376 176.310 175.900 0.057 0.000 1.111 83 Y CA 1.002 59.144 58.100 0.069 0.000 1.422 83 Y CB 0.192 38.684 38.460 0.054 0.000 1.193 83 Y HN 0.737 nan 8.280 nan 0.000 0.526 84 N N 5.327 123.864 118.700 -0.272 0.000 2.324 84 N HA 0.158 4.898 4.740 -0.000 0.000 0.285 84 N C -0.114 175.235 175.510 -0.268 0.000 1.076 84 N CA -0.539 52.429 53.050 -0.136 0.000 0.864 84 N CB 1.374 39.837 38.487 -0.039 0.000 1.632 84 N HN 0.792 nan 8.380 nan 0.000 0.478 85 L N 1.730 122.890 121.223 -0.104 0.000 2.362 85 L HA 0.007 4.347 4.340 -0.000 0.000 0.219 85 L C 1.189 178.031 176.870 -0.046 0.000 1.134 85 L CA 1.023 55.825 54.840 -0.065 0.000 0.807 85 L CB 0.027 42.115 42.059 0.048 0.000 0.927 85 L HN 0.585 nan 8.230 nan 0.000 0.447 86 E N -0.421 119.757 120.200 -0.036 0.000 2.479 86 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 86 E C 0.007 176.594 176.600 -0.022 0.000 1.049 86 E CA -0.299 56.093 56.400 -0.014 0.000 0.870 86 E CB 0.233 29.934 29.700 0.001 0.000 0.944 86 E HN 0.482 nan 8.360 nan 0.000 0.492 87 N N 0.323 118.988 118.700 -0.058 0.000 2.445 87 N HA 0.110 4.850 4.740 -0.000 0.000 0.264 87 N C 0.590 176.098 175.510 -0.003 0.000 1.227 87 N CA 0.087 53.119 53.050 -0.030 0.000 0.963 87 N CB 0.896 39.355 38.487 -0.045 0.000 1.188 87 N HN -0.041 nan 8.380 nan 0.000 0.491 88 A N -0.136 122.712 122.820 0.048 0.000 2.072 88 A HA 0.094 4.413 4.320 -0.000 0.000 0.216 88 A C 0.070 177.753 177.584 0.165 0.000 1.156 88 A CA 0.876 52.967 52.037 0.091 0.000 0.701 88 A CB -0.214 18.842 19.000 0.093 0.000 0.816 88 A HN 0.523 nan 8.150 nan 0.000 0.458 89 F N 0.038 119.969 119.950 -0.032 0.000 2.588 89 F HA 0.500 5.027 4.527 -0.000 0.000 0.314 89 F C -1.573 174.196 175.800 -0.051 0.000 1.134 89 F CA -1.526 56.447 58.000 -0.045 0.000 0.961 89 F CB 1.408 40.370 39.000 -0.063 0.000 1.239 89 F HN -0.061 nan 8.300 nan 0.000 0.448 90 N N 3.159 121.338 118.700 -0.868 0.000 2.284 90 N HA 0.211 4.951 4.740 -0.000 0.000 0.300 90 N C -0.054 174.913 175.510 -0.905 0.000 1.047 90 N CA -0.358 52.330 53.050 -0.604 0.000 0.821 90 N CB 2.219 40.449 38.487 -0.428 0.000 1.337 90 N HN 0.562 nan 8.380 nan 0.000 0.482 91 S N 0.766 116.236 115.700 -0.383 0.000 2.561 91 S HA 0.098 4.567 4.470 -0.000 0.000 0.225 91 S C 0.076 174.759 174.600 0.139 0.000 0.977 91 S CA 0.379 58.408 58.200 -0.285 0.000 0.926 91 S CB -0.139 62.854 63.200 -0.346 0.000 0.769 91 S HN 0.473 nan 8.310 nan 0.000 0.533 92 F N 0.307 120.406 119.950 0.248 0.000 2.538 92 F HA 0.715 5.242 4.527 -0.000 0.000 0.325 92 F C 0.325 176.247 175.800 0.204 0.000 1.066 92 F CA -0.263 57.954 58.000 0.361 0.000 0.946 92 F CB 1.552 40.820 39.000 0.447 0.000 1.199 92 F HN 0.011 nan 8.300 nan 0.000 0.473 93 G N 3.640 111.971 108.800 -0.780 0.000 2.495 93 G HA2 0.568 4.528 3.960 -0.000 0.000 0.294 93 G HA3 0.568 4.528 3.960 -0.000 0.000 0.294 93 G C -2.041 172.390 174.900 -0.780 0.000 1.397 93 G CA -1.117 43.664 45.100 -0.533 0.000 0.790 93 G HN 0.630 nan 8.290 nan 0.000 0.486 94 R N -0.878 119.291 120.500 -0.553 0.000 2.808 94 R HA 0.846 5.186 4.340 -0.000 0.000 0.272 94 R C -1.183 174.608 176.300 -0.849 0.000 0.995 94 R CA -0.723 55.026 56.100 -0.586 0.000 0.917 94 R CB 2.156 32.383 30.300 -0.122 0.000 1.217 94 R HN 0.683 nan 8.270 nan 0.000 0.471 95 T N -0.654 113.397 114.554 -0.838 0.000 2.762 95 T HA 0.802 5.152 4.350 -0.000 0.000 0.301 95 T C -1.843 172.686 174.700 -0.286 0.000 1.299 95 T CA -0.358 61.274 62.100 -0.780 0.000 1.005 95 T CB 1.960 70.563 68.868 -0.442 0.000 1.377 95 T HN 0.743 nan 8.240 nan 0.000 0.504 96 A N 1.084 123.972 122.820 0.113 0.000 2.604 96 A HA 0.750 5.070 4.320 -0.000 0.000 0.295 96 A C -0.318 177.469 177.584 0.337 0.000 1.067 96 A CA -0.464 51.780 52.037 0.345 0.000 0.683 96 A CB 1.215 20.662 19.000 0.745 0.000 1.281 96 A HN 1.115 nan 8.150 nan 0.000 0.407 97 T N -0.276 114.451 114.554 0.288 0.000 2.837 97 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 97 T C 0.249 175.017 174.700 0.113 0.000 0.984 97 T CA 0.211 62.440 62.100 0.215 0.000 1.049 97 T CB 1.047 70.008 68.868 0.155 0.000 0.947 97 T HN 1.612 nan 8.240 nan 0.000 0.472 98 T N 0.166 114.757 114.554 0.061 0.000 2.942 98 T HA 0.504 4.854 4.350 -0.000 0.000 0.289 98 T C 0.769 175.443 174.700 -0.043 0.000 1.044 98 T CA -0.974 61.107 62.100 -0.031 0.000 1.023 98 T CB 0.918 69.753 68.868 -0.055 0.000 1.123 98 T HN 0.350 nan 8.240 nan 0.000 0.512 99 F N 1.018 120.960 119.950 -0.012 0.000 2.141 99 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 99 F C 1.952 177.760 175.800 0.013 0.000 1.079 99 F CA 2.132 60.136 58.000 0.007 0.000 1.264 99 F CB -0.466 38.539 39.000 0.009 0.000 1.011 99 F HN 0.655 nan 8.300 nan 0.000 0.487 100 D N -0.413 120.082 120.400 0.159 0.000 2.091 100 D HA 0.006 4.646 4.640 -0.000 0.000 0.199 100 D C 0.967 177.306 176.300 0.066 0.000 0.980 100 D CA 1.496 55.558 54.000 0.104 0.000 0.831 100 D CB -0.237 40.619 40.800 0.093 0.000 0.987 100 D HN 0.120 nan 8.370 nan 0.000 0.460 101 A N -0.003 122.852 122.820 0.058 0.000 2.654 101 A HA 0.559 4.879 4.320 -0.000 0.000 0.345 101 A C 1.317 178.912 177.584 0.018 0.000 1.368 101 A CA -0.175 51.895 52.037 0.055 0.000 0.895 101 A CB 0.397 19.458 19.000 0.102 0.000 1.143 101 A HN 0.180 nan 8.150 nan 0.000 0.490 102 G N 0.670 109.456 108.800 -0.022 0.000 2.535 102 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.218 102 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.218 102 G C 0.506 175.362 174.900 -0.072 0.000 1.122 102 G CA 0.655 45.710 45.100 -0.074 0.000 0.769 102 G HN 0.661 nan 8.290 nan 0.000 0.549 103 E N 0.180 120.351 120.200 -0.048 0.000 2.183 103 E HA 0.438 4.788 4.350 -0.000 0.000 0.271 103 E C -0.279 176.316 176.600 -0.008 0.000 0.919 103 E CA -1.284 55.054 56.400 -0.104 0.000 0.781 103 E CB 1.107 30.735 29.700 -0.121 0.000 1.140 103 E HN 0.318 nan 8.360 nan 0.000 0.402 104 W N 2.510 123.805 121.300 -0.008 0.000 2.578 104 W HA 0.658 5.318 4.660 0.000 0.000 0.353 104 W C -0.752 175.757 176.519 -0.017 0.000 1.088 104 W CA -0.931 56.412 57.345 -0.003 0.000 1.235 104 W CB 0.565 30.007 29.460 -0.031 0.000 1.362 104 W HN 0.541 nan 8.180 nan 0.000 0.592 105 T N -0.629 114.091 114.554 0.276 0.000 2.883 105 T HA 0.748 5.098 4.350 -0.000 0.000 0.296 105 T C -1.721 173.073 174.700 0.156 0.000 1.117 105 T CA -0.856 61.315 62.100 0.119 0.000 1.006 105 T CB 2.387 71.246 68.868 -0.014 0.000 1.191 105 T HN 0.523 nan 8.240 nan 0.000 0.508 106 L N 1.208 122.449 121.223 0.030 0.000 2.455 106 L HA 0.503 4.842 4.340 -0.000 0.000 0.264 106 L C -1.197 175.541 176.870 -0.220 0.000 0.968 106 L CA -0.535 54.288 54.840 -0.029 0.000 0.827 106 L CB 2.043 44.162 42.059 0.100 0.000 1.317 106 L HN 0.841 nan 8.230 nan 0.000 0.407 107 H N 3.022 122.130 119.070 0.062 0.000 2.519 107 H HA 0.554 5.110 4.556 -0.000 0.000 0.316 107 H C -0.475 174.895 175.328 0.070 0.000 1.065 107 H CA -0.204 55.894 56.048 0.083 0.000 1.264 107 H CB 1.872 31.688 29.762 0.091 0.000 1.413 107 H HN 0.644 nan 8.280 nan 0.000 0.465 108 T N 1.435 116.060 114.554 0.118 0.000 2.626 108 T HA 0.415 4.765 4.350 -0.000 0.000 0.299 108 T C -0.959 173.725 174.700 -0.026 0.000 1.181 108 T CA -0.476 61.688 62.100 0.107 0.000 1.053 108 T CB 1.009 69.956 68.868 0.132 0.000 1.566 108 T HN 0.369 nan 8.240 nan 0.000 0.486 109 V N 0.434 120.309 119.914 -0.064 0.000 2.732 109 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 109 V C -0.020 175.958 176.094 -0.192 0.000 1.053 109 V CA -1.019 61.140 62.300 -0.236 0.000 0.957 109 V CB 1.368 32.936 31.823 -0.426 0.000 1.018 109 V HN 0.969 nan 8.190 nan 0.000 0.452 110 K N 4.467 124.716 120.400 -0.252 0.000 2.412 110 K HA 0.296 4.616 4.320 -0.000 0.000 0.284 110 K C -2.227 174.167 176.600 -0.343 0.000 1.046 110 K CA -1.393 54.661 56.287 -0.387 0.000 0.999 110 K CB 0.599 32.795 32.500 -0.506 0.000 0.941 110 K HN 0.696 nan 8.250 nan 0.000 0.474 111 P HA 0.004 nan 4.420 nan 0.000 0.269 111 P C -0.047 177.075 177.300 -0.296 0.000 1.209 111 P CA -0.213 62.702 63.100 -0.308 0.000 0.776 111 P CB 0.832 32.362 31.700 -0.284 0.000 0.876 112 G N 1.527 110.143 108.800 -0.307 0.000 2.621 112 G HA2 0.333 4.293 3.960 -0.000 0.000 0.271 112 G HA3 0.333 4.293 3.960 -0.000 0.000 0.271 112 G C -0.353 174.425 174.900 -0.203 0.000 1.236 112 G CA -0.588 44.372 45.100 -0.234 0.000 0.958 112 G HN 0.378 nan 8.290 nan 0.000 0.512 113 V N -0.341 119.494 119.914 -0.131 0.000 2.775 113 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 113 V C 0.581 176.635 176.094 -0.067 0.000 1.062 113 V CA -0.112 62.144 62.300 -0.073 0.000 1.063 113 V CB 1.101 32.904 31.823 -0.033 0.000 0.994 113 V HN 0.775 nan 8.190 nan 0.000 0.483 114 V N 1.732 121.641 119.914 -0.008 0.000 3.007 114 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 114 V C -0.557 175.573 176.094 0.060 0.000 1.120 114 V CA -1.120 61.197 62.300 0.030 0.000 0.980 114 V CB 2.270 34.143 31.823 0.082 0.000 1.033 114 V HN 0.715 nan 8.190 nan 0.000 0.429 115 N N 2.631 121.362 118.700 0.051 0.000 2.495 115 N HA 0.374 5.114 4.740 -0.000 0.000 0.280 115 N C -0.364 175.171 175.510 0.042 0.000 1.168 115 N CA -0.338 52.737 53.050 0.041 0.000 0.978 115 N CB 1.435 39.937 38.487 0.026 0.000 1.191 115 N HN 1.036 nan 8.380 nan 0.000 0.497 116 N N -0.481 118.231 118.700 0.021 0.000 2.364 116 N HA 0.182 4.922 4.740 -0.000 0.000 0.264 116 N C 0.657 176.168 175.510 0.002 0.000 1.263 116 N CA -0.361 52.690 53.050 0.002 0.000 0.959 116 N CB 0.010 38.486 38.487 -0.019 0.000 1.204 116 N HN 0.440 nan 8.380 nan 0.000 0.550 117 A N -0.466 122.348 122.820 -0.009 0.000 1.972 117 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 117 A C 1.867 179.450 177.584 -0.001 0.000 1.169 117 A CA 1.730 53.764 52.037 -0.005 0.000 0.635 117 A CB -1.283 17.710 19.000 -0.010 0.000 0.810 117 A HN 0.886 nan 8.150 nan 0.000 0.446 118 A N -1.466 121.352 122.820 -0.004 0.000 2.265 118 A HA 0.411 4.731 4.320 -0.000 0.000 0.213 118 A C 1.788 179.373 177.584 0.002 0.000 1.255 118 A CA 1.117 53.153 52.037 -0.001 0.000 0.862 118 A CB -1.292 17.706 19.000 -0.003 0.000 0.852 118 A HN 1.835 nan 8.150 nan 0.000 0.484 119 G N -1.593 107.210 108.800 0.005 0.000 2.212 119 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.266 119 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.266 119 G C 0.313 175.218 174.900 0.007 0.000 0.978 119 G CA 0.289 45.394 45.100 0.007 0.000 0.632 119 G HN 0.911 nan 8.290 nan 0.000 0.537 120 V N 3.187 123.104 119.914 0.006 0.000 2.508 120 V HA 0.397 4.517 4.120 -0.000 0.000 0.281 120 V C -1.241 174.862 176.094 0.014 0.000 1.041 120 V CA -1.217 61.087 62.300 0.007 0.000 1.016 120 V CB 1.114 32.939 31.823 0.002 0.000 0.984 120 V HN 0.214 nan 8.190 nan 0.000 0.478 121 P HA 0.272 nan 4.420 nan 0.000 0.275 121 P C -0.578 176.750 177.300 0.046 0.000 1.228 121 P CA -0.232 62.886 63.100 0.031 0.000 0.786 121 P CB 0.752 32.467 31.700 0.025 0.000 0.927 122 M N 1.412 121.058 119.600 0.077 0.000 2.423 122 M HA 0.492 4.972 4.480 -0.000 0.000 0.335 122 M C 0.595 177.006 176.300 0.184 0.000 1.177 122 M CA -0.802 54.565 55.300 0.112 0.000 1.038 122 M CB 1.842 34.505 32.600 0.106 0.000 1.641 122 M HN 0.335 nan 8.290 nan 0.000 0.455 123 A N 3.001 125.980 122.820 0.264 0.000 2.406 123 A HA 0.426 4.746 4.320 -0.000 0.000 0.243 123 A C -2.480 175.310 177.584 0.344 0.000 1.082 123 A CA -1.064 51.157 52.037 0.307 0.000 0.786 123 A CB -0.781 18.424 19.000 0.342 0.000 1.029 123 A HN 0.456 nan 8.150 nan 0.000 0.495 124 P HA 0.157 nan 4.420 nan 0.000 0.265 124 P C -0.598 176.814 177.300 0.186 0.000 1.193 124 P CA 0.873 64.062 63.100 0.149 0.000 0.765 124 P CB 0.301 32.051 31.700 0.085 0.000 0.823 125 H N 1.778 120.779 119.070 -0.115 0.000 3.017 125 H HA 0.538 5.094 4.556 -0.000 0.000 0.346 125 H C -1.441 173.725 175.328 -0.270 0.000 1.286 125 H CA -1.018 54.768 56.048 -0.436 0.000 1.120 125 H CB 0.903 30.127 29.762 -0.896 0.000 1.860 125 H HN 0.170 nan 8.280 nan 0.000 0.542 126 I N 2.111 122.514 120.570 -0.279 0.000 2.433 126 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 126 I C -0.410 175.691 176.117 -0.026 0.000 1.001 126 I CA -0.852 60.351 61.300 -0.162 0.000 1.119 126 I CB 1.710 39.603 38.000 -0.178 0.000 1.289 126 I HN 0.407 nan 8.210 nan 0.000 0.438 127 N N 7.423 126.197 118.700 0.123 0.000 2.455 127 N HA 0.534 5.274 4.740 -0.000 0.000 0.280 127 N C -0.778 174.856 175.510 0.206 0.000 1.055 127 N CA -0.166 53.018 53.050 0.224 0.000 0.961 127 N CB 2.208 40.899 38.487 0.339 0.000 1.121 127 N HN 0.427 nan 8.380 nan 0.000 0.476 128 I N 0.975 121.679 120.570 0.222 0.000 2.498 128 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 128 I C -0.219 176.034 176.117 0.227 0.000 1.032 128 I CA -0.575 60.818 61.300 0.154 0.000 1.073 128 I CB 1.895 39.959 38.000 0.106 0.000 1.251 128 I HN 0.199 nan 8.210 nan 0.000 0.426 129 S N 6.198 121.994 115.700 0.159 0.000 2.449 129 S HA 0.552 5.021 4.470 -0.000 0.000 0.310 129 S C -0.671 173.897 174.600 -0.053 0.000 1.096 129 S CA -0.482 57.769 58.200 0.085 0.000 1.095 129 S CB 1.625 64.958 63.200 0.221 0.000 1.007 129 S HN 0.408 nan 8.310 nan 0.000 0.474 130 L N 4.264 125.358 121.223 -0.215 0.000 2.296 130 L HA 0.755 5.094 4.340 -0.000 0.000 0.286 130 L C -1.732 174.889 176.870 -0.415 0.000 1.023 130 L CA -0.105 54.617 54.840 -0.196 0.000 0.812 130 L CB 0.205 42.193 42.059 -0.119 0.000 1.223 130 L HN 0.482 nan 8.230 nan 0.000 0.421 131 F N 4.252 124.229 119.950 0.045 0.000 2.546 131 F HA 0.934 5.461 4.527 -0.001 0.000 0.320 131 F C 0.298 176.145 175.800 0.079 0.000 1.076 131 F CA -0.057 57.998 58.000 0.092 0.000 0.928 131 F CB 2.028 41.155 39.000 0.212 0.000 1.189 131 F HN 0.768 nan 8.300 nan 0.000 0.465 132 A N 1.631 124.561 122.820 0.184 0.000 2.515 132 A HA 0.596 4.916 4.320 -0.000 0.000 0.292 132 A C -1.158 176.457 177.584 0.052 0.000 1.065 132 A CA -1.074 51.030 52.037 0.112 0.000 0.641 132 A CB 1.208 20.249 19.000 0.068 0.000 1.306 132 A HN 0.788 nan 8.150 nan 0.000 0.441 133 R N 0.138 120.652 120.500 0.024 0.000 2.538 133 R HA 0.380 4.720 4.340 -0.000 0.000 0.282 133 R C 1.118 177.415 176.300 -0.005 0.000 1.009 133 R CA 1.839 57.935 56.100 -0.007 0.000 1.063 133 R CB -0.106 30.181 30.300 -0.021 0.000 0.945 133 R HN 2.426 nan 8.270 nan 0.000 0.414 134 G N 3.929 112.722 108.800 -0.012 0.000 2.195 134 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 134 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 134 G C 0.126 175.004 174.900 -0.037 0.000 0.984 134 G CA 0.137 45.227 45.100 -0.018 0.000 0.633 134 G HN 0.580 nan 8.290 nan 0.000 0.525 135 I N 1.806 122.352 120.570 -0.040 0.000 2.330 135 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 135 I C 0.925 177.008 176.117 -0.057 0.000 1.025 135 I CA -0.976 60.277 61.300 -0.078 0.000 1.197 135 I CB 1.223 39.157 38.000 -0.110 0.000 1.358 135 I HN -0.077 nan 8.210 nan 0.000 0.467 136 N N 5.109 123.768 118.700 -0.067 0.000 2.188 136 N HA 0.027 4.766 4.740 -0.000 0.000 0.184 136 N C 0.323 175.812 175.510 -0.036 0.000 1.018 136 N CA 1.290 54.315 53.050 -0.042 0.000 0.858 136 N CB 0.551 39.011 38.487 -0.045 0.000 0.989 136 N HN 0.531 nan 8.380 nan 0.000 0.426 137 I N 1.910 122.421 120.570 -0.099 0.000 2.498 137 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 137 I C -0.024 175.905 176.117 -0.314 0.000 1.032 137 I CA -0.918 60.298 61.300 -0.140 0.000 1.073 137 I CB 1.207 39.095 38.000 -0.186 0.000 1.251 137 I HN 0.154 nan 8.210 nan 0.000 0.426 138 H N 6.721 125.542 119.070 -0.415 0.000 2.964 138 H HA 0.134 4.690 4.556 -0.000 0.000 0.368 138 H C -1.389 173.535 175.328 -0.674 0.000 1.212 138 H CA -0.112 55.498 56.048 -0.729 0.000 1.421 138 H CB 0.405 29.304 29.762 -1.440 0.000 1.385 138 H HN 0.503 nan 8.280 nan 0.000 0.614 139 L N 2.149 122.961 121.223 -0.685 0.000 2.356 139 L HA 0.221 4.561 4.340 -0.000 0.000 0.277 139 L C -0.158 176.507 176.870 -0.342 0.000 0.996 139 L CA -0.681 53.781 54.840 -0.629 0.000 0.822 139 L CB 1.514 43.032 42.059 -0.901 0.000 1.256 139 L HN 0.578 nan 8.230 nan 0.000 0.413 140 H N 1.649 120.735 119.070 0.027 0.000 2.517 140 H HA 0.428 4.983 4.556 -0.000 0.000 0.317 140 H C -0.329 175.290 175.328 0.485 0.000 1.080 140 H CA -0.039 56.182 56.048 0.288 0.000 1.301 140 H CB 2.111 32.086 29.762 0.353 0.000 1.425 140 H HN 0.467 nan 8.280 nan 0.000 0.471 141 T N 2.485 117.392 114.554 0.588 0.000 2.838 141 T HA 0.547 4.897 4.350 -0.000 0.000 0.292 141 T C -0.612 174.387 174.700 0.499 0.000 1.113 141 T CA -0.770 61.624 62.100 0.490 0.000 1.008 141 T CB 1.836 70.884 68.868 0.300 0.000 1.259 141 T HN 0.591 nan 8.240 nan 0.000 0.520 142 R N 1.106 121.883 120.500 0.461 0.000 2.686 142 R HA 0.611 4.951 4.340 -0.000 0.000 0.286 142 R C -1.216 174.996 176.300 -0.147 0.000 0.969 142 R CA -0.782 55.392 56.100 0.122 0.000 0.898 142 R CB 1.966 32.287 30.300 0.036 0.000 1.183 142 R HN 0.496 nan 8.270 nan 0.000 0.456 143 L N 3.484 124.412 121.223 -0.491 0.000 2.265 143 L HA 0.467 4.806 4.340 -0.000 0.000 0.289 143 L C -1.407 174.961 176.870 -0.836 0.000 1.033 143 L CA -0.406 53.855 54.840 -0.964 0.000 0.814 143 L CB 0.387 41.775 42.059 -1.118 0.000 1.203 143 L HN 0.563 nan 8.230 nan 0.000 0.423 144 Y N 3.673 123.597 120.300 -0.627 0.000 2.596 144 Y HA 0.567 5.117 4.550 -0.000 0.000 0.326 144 Y C -0.594 174.850 175.900 -0.760 0.000 1.167 144 Y CA -0.362 57.419 58.100 -0.533 0.000 1.246 144 Y CB 1.515 39.877 38.460 -0.163 0.000 1.347 144 Y HN 0.365 nan 8.280 nan 0.000 0.515 145 F N 0.460 120.423 119.950 0.022 0.000 2.458 145 F HA 0.238 4.765 4.527 -0.000 0.000 0.336 145 F C 0.769 176.623 175.800 0.090 0.000 1.114 145 F CA -1.343 56.615 58.000 -0.070 0.000 0.987 145 F CB 0.977 39.789 39.000 -0.315 0.000 1.130 145 F HN 0.505 nan 8.300 nan 0.000 0.458 146 D N -0.263 120.342 120.400 0.342 0.000 2.310 146 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 146 D C 0.810 177.245 176.300 0.226 0.000 0.965 146 D CA 0.966 55.111 54.000 0.240 0.000 0.879 146 D CB -0.553 40.363 40.800 0.194 0.000 0.921 146 D HN 0.551 nan 8.370 nan 0.000 0.510 147 D N -0.013 120.565 120.400 0.296 0.000 2.325 147 D HA -0.045 4.594 4.640 -0.000 0.000 0.234 147 D C 0.169 176.553 176.300 0.140 0.000 1.122 147 D CA -0.033 54.083 54.000 0.193 0.000 0.850 147 D CB -0.286 40.631 40.800 0.195 0.000 0.921 147 D HN 0.177 nan 8.370 nan 0.000 0.513 148 E N 0.227 120.521 120.200 0.157 0.000 3.388 148 E HA 0.316 4.666 4.350 -0.000 0.000 0.214 148 E C 0.725 177.383 176.600 0.097 0.000 1.040 148 E CA -0.331 56.140 56.400 0.118 0.000 1.327 148 E CB 1.102 30.890 29.700 0.147 0.000 1.243 148 E HN 0.281 nan 8.360 nan 0.000 0.444 149 A N 0.384 123.250 122.820 0.076 0.000 2.019 149 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 149 A C 2.108 179.710 177.584 0.030 0.000 1.164 149 A CA 1.316 53.382 52.037 0.048 0.000 0.644 149 A CB -0.050 18.974 19.000 0.040 0.000 0.805 149 A HN 0.214 nan 8.150 nan 0.000 0.449 150 Q N -0.973 118.846 119.800 0.031 0.000 2.083 150 Q HA 0.027 4.367 4.340 -0.000 0.000 0.198 150 Q C 2.287 178.299 176.000 0.020 0.000 0.969 150 Q CA 1.368 57.183 55.803 0.020 0.000 0.838 150 Q CB -0.271 28.478 28.738 0.018 0.000 0.900 150 Q HN 0.671 nan 8.270 nan 0.000 0.436 151 A N 0.520 123.361 122.820 0.035 0.000 1.970 151 A HA -0.116 4.203 4.320 -0.000 0.000 0.216 151 A C 1.605 179.211 177.584 0.038 0.000 1.170 151 A CA 1.121 53.185 52.037 0.044 0.000 0.645 151 A CB -0.295 18.746 19.000 0.067 0.000 0.816 151 A HN 0.302 nan 8.150 nan 0.000 0.447 152 N N 0.715 119.432 118.700 0.027 0.000 2.381 152 N HA -0.047 4.692 4.740 -0.000 0.000 0.182 152 N C 1.612 177.075 175.510 -0.078 0.000 1.025 152 N CA 1.263 54.280 53.050 -0.054 0.000 0.888 152 N CB -0.383 38.060 38.487 -0.073 0.000 0.965 152 N HN 0.486 nan 8.380 nan 0.000 0.438 153 A N 0.594 123.394 122.820 -0.034 0.000 2.067 153 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 153 A C 1.648 179.213 177.584 -0.031 0.000 1.156 153 A CA 0.946 52.962 52.037 -0.036 0.000 0.683 153 A CB 0.135 19.125 19.000 -0.018 0.000 0.808 153 A HN 0.050 nan 8.150 nan 0.000 0.455 154 K N -0.840 119.548 120.400 -0.019 0.000 2.373 154 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 154 K C -0.087 176.507 176.600 -0.011 0.000 1.025 154 K CA -0.157 56.123 56.287 -0.012 0.000 1.115 154 K CB -0.400 32.100 32.500 -0.000 0.000 0.858 154 K HN 0.386 nan 8.250 nan 0.000 0.525 155 C N 4.553 123.839 119.300 -0.024 0.000 2.648 155 C HA 0.127 4.587 4.460 -0.000 0.000 0.415 155 C C -0.863 174.113 174.990 -0.023 0.000 1.366 155 C CA -1.548 57.466 59.018 -0.007 0.000 1.756 155 C CB 0.294 28.020 27.740 -0.022 0.000 2.549 155 C HN 0.295 nan 8.230 nan 0.000 0.597 156 P HA -0.052 nan 4.420 nan 0.000 0.230 156 P C 1.251 178.527 177.300 -0.039 0.000 1.158 156 P CA 1.077 64.162 63.100 -0.025 0.000 0.769 156 P CB 0.174 31.861 31.700 -0.021 0.000 0.807 157 V N -0.228 119.653 119.914 -0.054 0.000 2.403 157 V HA -0.077 4.043 4.120 -0.000 0.000 0.239 157 V C 2.432 178.504 176.094 -0.038 0.000 1.041 157 V CA 0.767 63.014 62.300 -0.088 0.000 1.051 157 V CB -1.092 30.616 31.823 -0.192 0.000 0.704 157 V HN -0.031 nan 8.190 nan 0.000 0.472 158 L N 1.165 122.355 121.223 -0.054 0.000 2.129 158 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 158 L C 2.057 178.900 176.870 -0.045 0.000 1.087 158 L CA 1.746 56.530 54.840 -0.094 0.000 0.757 158 L CB -1.272 40.584 42.059 -0.338 0.000 0.896 158 L HN 0.369 nan 8.230 nan 0.000 0.434 159 N N -0.727 117.948 118.700 -0.043 0.000 2.520 159 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 159 N C 1.684 177.195 175.510 0.002 0.000 1.068 159 N CA 0.653 53.689 53.050 -0.023 0.000 0.911 159 N CB -0.039 38.434 38.487 -0.024 0.000 0.961 159 N HN 0.390 nan 8.380 nan 0.000 0.446 160 L N 0.362 121.596 121.223 0.019 0.000 2.478 160 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 160 L C 0.516 177.426 176.870 0.066 0.000 1.140 160 L CA 0.236 55.101 54.840 0.041 0.000 0.842 160 L CB 0.023 42.114 42.059 0.054 0.000 0.953 160 L HN -0.014 nan 8.230 nan 0.000 0.452 161 I N 0.125 120.738 120.570 0.071 0.000 2.352 161 I HA -0.003 4.167 4.170 -0.000 0.000 0.290 161 I C 1.197 177.329 176.117 0.025 0.000 1.036 161 I CA -0.018 61.321 61.300 0.065 0.000 1.336 161 I CB 1.183 39.221 38.000 0.064 0.000 1.407 161 I HN 0.143 nan 8.210 nan 0.000 0.497 162 E N 4.207 124.420 120.200 0.021 0.000 2.077 162 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 162 E C 0.139 176.739 176.600 0.000 0.000 0.989 162 E CA 0.862 57.268 56.400 0.009 0.000 0.800 162 E CB 0.082 29.787 29.700 0.009 0.000 0.746 162 E HN 0.546 nan 8.360 nan 0.000 0.452 163 Q N 0.496 120.293 119.800 -0.005 0.000 2.398 163 Q HA 0.131 4.470 4.340 -0.000 0.000 0.251 163 Q C -1.920 174.070 176.000 -0.017 0.000 0.999 163 Q CA -2.036 53.760 55.803 -0.011 0.000 0.874 163 Q CB 1.267 29.997 28.738 -0.013 0.000 1.215 163 Q HN -0.034 nan 8.270 nan 0.000 0.470 164 P HA -0.276 nan 4.420 nan 0.000 0.222 164 P C 0.761 178.046 177.300 -0.025 0.000 1.157 164 P CA 1.727 64.814 63.100 -0.022 0.000 0.905 164 P CB 0.437 32.126 31.700 -0.019 0.000 0.792 165 Q N -1.195 118.591 119.800 -0.023 0.000 2.226 165 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 165 Q C 2.220 178.200 176.000 -0.032 0.000 0.975 165 Q CA 1.254 57.042 55.803 -0.025 0.000 0.866 165 Q CB -0.583 28.140 28.738 -0.023 0.000 0.915 165 Q HN 0.326 nan 8.270 nan 0.000 0.440 166 R N 0.111 120.589 120.500 -0.036 0.000 2.119 166 R HA 0.082 4.422 4.340 -0.000 0.000 0.222 166 R C 2.128 178.399 176.300 -0.049 0.000 1.088 166 R CA 0.698 56.768 56.100 -0.050 0.000 0.984 166 R CB -0.052 30.218 30.300 -0.050 0.000 0.884 166 R HN 0.232 nan 8.270 nan 0.000 0.447 167 R N 0.934 121.411 120.500 -0.039 0.000 2.096 167 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 167 R C 1.994 178.269 176.300 -0.041 0.000 1.127 167 R CA 1.377 57.450 56.100 -0.045 0.000 0.968 167 R CB -0.133 30.130 30.300 -0.062 0.000 0.861 167 R HN 0.349 nan 8.270 nan 0.000 0.440 168 E N -0.179 120.004 120.200 -0.028 0.000 2.118 168 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 168 E C 1.955 178.568 176.600 0.023 0.000 0.992 168 E CA 1.797 58.194 56.400 -0.006 0.000 0.804 168 E CB -0.202 29.494 29.700 -0.007 0.000 0.741 168 E HN 0.464 nan 8.360 nan 0.000 0.458 169 T N -0.557 113.999 114.554 0.003 0.000 2.946 169 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 169 T C 1.556 176.328 174.700 0.119 0.000 1.104 169 T CA 0.823 62.927 62.100 0.008 0.000 1.114 169 T CB -0.206 68.617 68.868 -0.074 0.000 0.867 169 T HN 0.110 nan 8.240 nan 0.000 0.513 170 L N -0.203 121.104 121.223 0.140 0.000 2.653 170 L HA 0.479 4.819 4.340 -0.000 0.000 0.231 170 L C -0.012 176.996 176.870 0.231 0.000 1.153 170 L CA -0.305 54.700 54.840 0.275 0.000 0.933 170 L CB -0.064 42.151 42.059 0.260 0.000 1.175 170 L HN 0.223 nan 8.230 nan 0.000 0.473 171 I N 0.979 121.655 120.570 0.178 0.000 2.307 171 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 171 I C 0.738 176.960 176.117 0.175 0.000 1.021 171 I CA -0.094 61.279 61.300 0.122 0.000 1.224 171 I CB 1.462 39.510 38.000 0.081 0.000 1.376 171 I HN -0.013 nan 8.210 nan 0.000 0.470 172 A N 5.290 128.166 122.820 0.094 0.000 2.462 172 A HA 0.620 4.940 4.320 -0.000 0.000 0.243 172 A C 0.380 178.153 177.584 0.315 0.000 1.076 172 A CA -0.394 51.763 52.037 0.199 0.000 0.773 172 A CB 0.094 19.057 19.000 -0.060 0.000 1.010 172 A HN 0.681 nan 8.150 nan 0.000 0.493 173 K N 2.779 123.360 120.400 0.301 0.000 2.234 173 K HA 0.445 4.765 4.320 -0.000 0.000 0.277 173 K C 0.218 176.956 176.600 0.230 0.000 1.038 173 K CA -0.605 55.822 56.287 0.234 0.000 0.888 173 K CB 0.480 33.055 32.500 0.125 0.000 1.091 173 K HN 0.907 nan 8.250 nan 0.000 0.467 174 R N 1.132 121.724 120.500 0.155 0.000 2.623 174 R HA 0.400 4.740 4.340 -0.000 0.000 0.271 174 R C 0.171 176.362 176.300 -0.181 0.000 1.043 174 R CA 0.860 56.797 56.100 -0.272 0.000 1.083 174 R CB -0.207 29.906 30.300 -0.311 0.000 0.974 174 R HN 1.059 nan 8.270 nan 0.000 0.436 175 C N 0.463 119.612 119.300 -0.252 0.000 3.266 175 C HA 0.582 5.042 4.460 -0.000 0.000 0.369 175 C C -1.749 173.157 174.990 -0.140 0.000 1.580 175 C CA -0.997 57.941 59.018 -0.133 0.000 1.165 175 C CB 1.421 29.123 27.740 -0.063 0.000 1.835 175 C HN 0.848 nan 8.230 nan 0.000 0.433 176 E N 0.090 120.241 120.200 -0.082 0.000 2.275 176 E HA 0.642 4.991 4.350 -0.000 0.000 0.270 176 E C -1.583 174.995 176.600 -0.036 0.000 0.882 176 E CA -0.518 55.845 56.400 -0.062 0.000 0.758 176 E CB 2.390 32.060 29.700 -0.051 0.000 1.195 176 E HN 0.565 nan 8.360 nan 0.000 0.419 177 V N 2.901 122.801 119.914 -0.024 0.000 2.444 177 V HA 0.143 4.263 4.120 -0.000 0.000 0.294 177 V C -0.478 175.620 176.094 0.007 0.000 1.022 177 V CA -0.572 61.723 62.300 -0.009 0.000 0.850 177 V CB 1.373 33.191 31.823 -0.008 0.000 0.992 177 V HN 0.864 nan 8.190 nan 0.000 0.426 178 D N 4.334 124.739 120.400 0.008 0.000 2.686 178 D HA -0.165 4.475 4.640 -0.000 0.000 0.235 178 D C 1.135 177.442 176.300 0.011 0.000 1.160 178 D CA 1.312 55.321 54.000 0.014 0.000 0.645 178 D CB -0.669 40.147 40.800 0.026 0.000 1.039 178 D HN 1.340 nan 8.370 nan 0.000 0.423 179 G N 0.365 109.166 108.800 0.000 0.000 2.393 179 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.299 179 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.299 179 G C 0.044 174.943 174.900 -0.002 0.000 0.990 179 G CA 0.970 46.067 45.100 -0.005 0.000 1.118 179 G HN 0.592 nan 8.290 nan 0.000 0.513 180 K N -0.299 120.101 120.400 -0.001 0.000 2.501 180 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 180 K C 0.221 176.814 176.600 -0.011 0.000 0.934 180 K CA -0.494 55.798 56.287 0.009 0.000 0.797 180 K CB 1.000 33.522 32.500 0.037 0.000 1.270 180 K HN 0.005 nan 8.250 nan 0.000 0.431 181 T N 2.529 117.072 114.554 -0.018 0.000 2.871 181 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 181 T C -0.451 174.219 174.700 -0.051 0.000 0.998 181 T CA 0.769 62.826 62.100 -0.070 0.000 1.162 181 T CB 0.074 68.918 68.868 -0.041 0.000 0.947 181 T HN 0.659 nan 8.240 nan 0.000 0.536 182 A N 3.594 126.322 122.820 -0.153 0.000 2.587 182 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 182 A C -1.914 175.560 177.584 -0.182 0.000 1.087 182 A CA -0.866 51.136 52.037 -0.057 0.000 0.692 182 A CB 1.382 20.367 19.000 -0.026 0.000 1.291 182 A HN 0.720 nan 8.150 nan 0.000 0.407 183 Y N -0.164 120.186 120.300 0.083 0.000 2.477 183 Y HA 0.695 5.245 4.550 -0.000 0.000 0.347 183 Y C 0.224 176.163 175.900 0.065 0.000 0.981 183 Y CA -0.492 57.678 58.100 0.116 0.000 1.033 183 Y CB 2.217 40.814 38.460 0.227 0.000 1.245 183 Y HN 0.804 nan 8.280 nan 0.000 0.455 184 R N 2.897 123.543 120.500 0.243 0.000 2.387 184 R HA 0.570 4.910 4.340 -0.000 0.000 0.314 184 R C -2.138 174.316 176.300 0.257 0.000 0.958 184 R CA -0.519 55.665 56.100 0.141 0.000 0.846 184 R CB 0.733 31.065 30.300 0.053 0.000 1.147 184 R HN 0.630 nan 8.270 nan 0.000 0.447 185 F N 4.758 124.729 119.950 0.035 0.000 2.676 185 F HA 0.377 4.904 4.527 -0.000 0.000 0.371 185 F C -1.263 174.630 175.800 0.155 0.000 1.141 185 F CA -1.094 56.972 58.000 0.110 0.000 1.133 185 F CB 0.808 39.918 39.000 0.182 0.000 1.376 185 F HN 0.550 nan 8.300 nan 0.000 0.491 186 D N 5.100 125.357 120.400 -0.238 0.000 2.294 186 D HA 0.480 5.120 4.640 -0.000 0.000 0.250 186 D C -0.112 175.968 176.300 -0.366 0.000 1.058 186 D CA 0.073 53.978 54.000 -0.158 0.000 0.950 186 D CB 2.249 43.082 40.800 0.054 0.000 1.158 186 D HN 0.372 nan 8.370 nan 0.000 0.453 187 I N 1.132 121.615 120.570 -0.145 0.000 2.465 187 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 187 I C 0.085 176.260 176.117 0.096 0.000 1.014 187 I CA -0.791 60.439 61.300 -0.117 0.000 1.093 187 I CB 1.555 39.541 38.000 -0.024 0.000 1.267 187 I HN -0.050 nan 8.210 nan 0.000 0.431 188 R N 6.263 126.800 120.500 0.063 0.000 2.229 188 R HA 0.419 4.759 4.340 -0.000 0.000 0.332 188 R C 0.561 176.968 176.300 0.177 0.000 0.989 188 R CA -0.490 55.680 56.100 0.117 0.000 0.842 188 R CB 1.657 31.971 30.300 0.024 0.000 1.119 188 R HN 0.657 nan 8.270 nan 0.000 0.456 189 I N 0.869 121.558 120.570 0.198 0.000 2.315 189 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 189 I C 1.150 177.374 176.117 0.178 0.000 1.117 189 I CA 1.455 62.882 61.300 0.212 0.000 1.404 189 I CB 0.118 38.152 38.000 0.057 0.000 1.071 189 I HN 0.518 nan 8.210 nan 0.000 0.419 190 Q N -0.331 119.531 119.800 0.103 0.000 2.418 190 Q HA 0.490 4.830 4.340 -0.000 0.000 0.282 190 Q C -0.442 175.573 176.000 0.024 0.000 1.044 190 Q CA -0.032 55.808 55.803 0.061 0.000 0.813 190 Q CB 2.261 31.018 28.738 0.032 0.000 1.428 190 Q HN 0.265 nan 8.270 nan 0.000 0.402 191 G N 1.864 110.668 108.800 0.007 0.000 2.512 191 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.210 191 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.210 191 G C -0.939 173.944 174.900 -0.028 0.000 1.295 191 G CA -0.210 44.880 45.100 -0.016 0.000 0.934 191 G HN 0.721 nan 8.290 nan 0.000 0.554 192 E N 1.456 121.630 120.200 -0.043 0.000 2.491 192 E HA 0.366 4.716 4.350 -0.000 0.000 0.250 192 E C 1.334 177.896 176.600 -0.065 0.000 1.061 192 E CA 1.309 57.677 56.400 -0.053 0.000 0.942 192 E CB -0.613 29.050 29.700 -0.061 0.000 0.957 192 E HN 2.353 nan 8.360 nan 0.000 0.480 193 G N 4.087 112.852 108.800 -0.058 0.000 2.160 193 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 193 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 193 G C 0.063 174.919 174.900 -0.073 0.000 1.022 193 G CA 0.390 45.449 45.100 -0.068 0.000 0.741 193 G HN 0.660 nan 8.290 nan 0.000 0.508 194 E N 1.129 121.293 120.200 -0.061 0.000 2.417 194 E HA 0.333 4.683 4.350 -0.000 0.000 0.261 194 E C 0.718 177.230 176.600 -0.146 0.000 1.000 194 E CA 0.183 56.551 56.400 -0.054 0.000 0.919 194 E CB 0.263 29.958 29.700 -0.008 0.000 0.955 194 E HN 0.241 nan 8.360 nan 0.000 0.455 195 T N 3.137 117.547 114.554 -0.241 0.000 2.930 195 T HA 0.052 4.402 4.350 -0.000 0.000 0.306 195 T C 0.096 174.276 174.700 -0.867 0.000 1.045 195 T CA -0.630 61.166 62.100 -0.507 0.000 1.134 195 T CB 1.000 69.491 68.868 -0.627 0.000 0.961 195 T HN 0.285 nan 8.240 nan 0.000 0.545 196 V N 3.679 123.177 119.914 -0.695 0.000 2.637 196 V HA 0.274 4.394 4.120 -0.000 0.000 0.296 196 V C -0.331 175.105 176.094 -1.096 0.000 1.046 196 V CA 0.302 62.188 62.300 -0.690 0.000 1.066 196 V CB -0.124 31.394 31.823 -0.507 0.000 0.968 196 V HN 0.636 nan 8.190 nan 0.000 0.483 197 F N 4.032 123.737 119.950 -0.408 0.000 2.577 197 F HA 0.708 5.235 4.527 0.000 0.000 0.318 197 F C -0.235 175.302 175.800 -0.439 0.000 1.065 197 F CA -0.874 56.894 58.000 -0.386 0.000 0.929 197 F CB 1.610 40.505 39.000 -0.176 0.000 1.237 197 F HN 0.249 nan 8.300 nan 0.000 0.468 198 F N 0.289 120.435 119.950 0.327 0.000 2.557 198 F HA 0.528 5.055 4.527 -0.000 0.000 0.336 198 F C -0.358 175.531 175.800 0.149 0.000 1.058 198 F CA -1.020 57.129 58.000 0.248 0.000 0.988 198 F CB 1.215 40.426 39.000 0.353 0.000 1.275 198 F HN 0.240 nan 8.300 nan 0.000 0.488 199 D N 0.432 121.025 120.400 0.321 0.000 2.896 199 D HA 0.555 5.195 4.640 -0.000 0.000 0.241 199 D C -1.298 175.069 176.300 0.111 0.000 1.188 199 D CA -0.207 53.823 54.000 0.050 0.000 0.879 199 D CB 1.316 42.146 40.800 0.050 0.000 1.553 199 D HN 0.286 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.953 119.950 0.004 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 200 F CB 0.000 38.939 39.000 -0.102 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574