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 3kxf_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTAIFKAN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEARRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.831 174.900 -0.115 0.000 0.946 1 G CA 0.000 44.994 45.100 -0.177 0.000 0.502 2 S N 1.848 117.442 115.700 -0.177 0.000 2.269 2 S HA 0.547 5.014 4.470 -0.004 0.000 0.194 2 S C -0.255 174.322 174.600 -0.040 0.000 1.547 2 S CA -0.667 57.513 58.200 -0.033 0.000 1.186 2 S CB -0.218 62.974 63.200 -0.012 0.000 1.069 2 S HN 0.526 nan 8.310 nan 0.000 0.473 3 H N 2.159 121.247 119.070 0.030 0.000 2.671 3 H HA 0.556 5.109 4.556 -0.005 0.000 0.372 3 H C 0.652 176.022 175.328 0.069 0.000 1.227 3 H CA 0.206 56.283 56.048 0.049 0.000 1.426 3 H CB 1.092 30.880 29.762 0.043 0.000 1.480 3 H HN 0.809 nan 8.280 nan 0.000 0.611 4 S N 0.980 116.811 115.700 0.220 0.000 2.643 4 S HA 0.519 4.987 4.470 -0.004 0.000 0.270 4 S C -0.798 173.935 174.600 0.222 0.000 1.166 4 S CA -1.117 57.197 58.200 0.190 0.000 0.815 4 S CB 2.575 65.862 63.200 0.145 0.000 1.139 4 S HN 0.622 nan 8.310 nan 0.000 0.472 5 M N 1.243 120.982 119.600 0.231 0.000 2.393 5 M HA 0.670 5.147 4.480 -0.004 0.000 0.299 5 M C -1.764 174.656 176.300 0.201 0.000 1.103 5 M CA -0.395 55.072 55.300 0.279 0.000 0.910 5 M CB 1.699 34.520 32.600 0.368 0.000 1.659 5 M HN 0.759 nan 8.290 nan 0.000 0.445 6 R N 3.030 123.607 120.500 0.130 0.000 2.744 6 R HA 0.500 4.837 4.340 -0.004 0.000 0.279 6 R C -2.092 174.027 176.300 -0.302 0.000 0.977 6 R CA -0.566 55.452 56.100 -0.137 0.000 0.906 6 R CB 1.889 32.011 30.300 -0.297 0.000 1.197 6 R HN 0.724 nan 8.270 nan 0.000 0.463 7 Y N 1.064 121.009 120.300 -0.593 0.000 2.376 7 Y HA 0.465 5.012 4.550 -0.005 0.000 0.340 7 Y C -0.381 175.173 175.900 -0.578 0.000 0.965 7 Y CA -0.568 57.252 58.100 -0.467 0.000 1.078 7 Y CB 1.661 39.763 38.460 -0.596 0.000 1.193 7 Y HN 0.381 nan 8.280 nan 0.000 0.452 8 F N 3.574 123.650 119.950 0.210 0.000 2.375 8 F HA 0.388 4.913 4.527 -0.004 0.000 0.361 8 F C -0.894 175.095 175.800 0.315 0.000 1.117 8 F CA -1.021 57.096 58.000 0.194 0.000 1.037 8 F CB 0.561 39.642 39.000 0.136 0.000 1.192 8 F HN 0.323 nan 8.300 nan 0.000 0.452 9 Y N 1.333 121.708 120.300 0.125 0.000 2.334 9 Y HA 0.556 5.104 4.550 -0.003 0.000 0.328 9 Y C 0.359 176.145 175.900 -0.190 0.000 1.130 9 Y CA -1.509 56.506 58.100 -0.141 0.000 1.163 9 Y CB 1.902 40.330 38.460 -0.053 0.000 1.207 9 Y HN 0.371 nan 8.280 nan 0.000 0.471 10 T N 2.604 116.966 114.554 -0.320 0.000 3.031 10 T HA 0.685 5.033 4.350 -0.004 0.000 0.305 10 T C -1.112 173.396 174.700 -0.320 0.000 0.985 10 T CA -0.693 61.282 62.100 -0.209 0.000 1.008 10 T CB 0.877 69.673 68.868 -0.119 0.000 1.005 10 T HN 0.662 nan 8.240 nan 0.000 0.444 11 A N 4.455 127.200 122.820 -0.125 0.000 2.310 11 A HA 0.796 5.114 4.320 -0.004 0.000 0.304 11 A C -0.372 177.263 177.584 0.085 0.000 1.231 11 A CA -0.680 51.361 52.037 0.007 0.000 0.799 11 A CB 0.853 19.958 19.000 0.175 0.000 1.162 11 A HN 0.808 nan 8.150 nan 0.000 0.486 12 M N 3.905 123.537 119.600 0.054 0.000 2.167 12 M HA 0.399 4.877 4.480 -0.004 0.000 0.333 12 M C 0.086 176.419 176.300 0.055 0.000 1.030 12 M CA -0.341 54.987 55.300 0.047 0.000 0.963 12 M CB 1.326 33.928 32.600 0.003 0.000 1.589 12 M HN 0.801 nan 8.290 nan 0.000 0.431 13 S N 5.377 121.116 115.700 0.065 0.000 2.600 13 S HA 0.504 4.972 4.470 -0.004 0.000 0.265 13 S C -0.242 174.356 174.600 -0.003 0.000 1.325 13 S CA -0.593 57.636 58.200 0.048 0.000 1.002 13 S CB 1.046 64.289 63.200 0.072 0.000 0.921 13 S HN 0.836 nan 8.310 nan 0.000 0.554 14 R N 1.041 121.538 120.500 -0.004 0.000 2.562 14 R HA 0.388 4.725 4.340 -0.004 0.000 0.298 14 R C -1.745 174.536 176.300 -0.031 0.000 0.961 14 R CA -2.040 54.048 56.100 -0.020 0.000 0.881 14 R CB 1.511 31.807 30.300 -0.007 0.000 1.159 14 R HN 0.548 nan 8.270 nan 0.000 0.450 15 P HA 0.001 nan 4.420 nan 0.000 0.224 15 P C 0.483 177.768 177.300 -0.024 0.000 1.157 15 P CA 0.585 63.661 63.100 -0.041 0.000 0.799 15 P CB 0.476 32.147 31.700 -0.050 0.000 0.809 16 G N -0.043 108.745 108.800 -0.020 0.000 2.642 16 G HA2 0.334 4.292 3.960 -0.004 0.000 0.291 16 G HA3 0.334 4.292 3.960 -0.004 0.000 0.291 16 G C -0.741 174.154 174.900 -0.009 0.000 1.345 16 G CA -0.880 44.211 45.100 -0.014 0.000 1.043 16 G HN 0.038 nan 8.290 nan 0.000 0.528 17 R N -0.079 120.416 120.500 -0.007 0.000 2.404 17 R HA 0.476 4.813 4.340 -0.004 0.000 0.315 17 R C 0.290 176.588 176.300 -0.003 0.000 1.032 17 R CA 1.123 57.220 56.100 -0.004 0.000 0.992 17 R CB -0.451 29.846 30.300 -0.004 0.000 0.959 17 R HN 1.040 nan 8.270 nan 0.000 0.428 18 G N 2.931 111.732 108.800 0.001 0.000 2.361 18 G HA2 -0.060 3.897 3.960 -0.004 0.000 0.305 18 G HA3 -0.060 3.897 3.960 -0.004 0.000 0.305 18 G C -1.630 173.278 174.900 0.012 0.000 1.367 18 G CA -1.024 44.079 45.100 0.005 0.000 0.951 18 G HN 0.528 nan 8.290 nan 0.000 0.615 19 E N 0.823 121.034 120.200 0.018 0.000 2.373 19 E HA 0.515 4.862 4.350 -0.004 0.000 0.263 19 E C -1.892 174.732 176.600 0.039 0.000 1.073 19 E CA -0.844 55.575 56.400 0.030 0.000 0.894 19 E CB 0.566 30.287 29.700 0.035 0.000 1.008 19 E HN 0.357 nan 8.360 nan 0.000 0.420 20 P HA -0.007 nan 4.420 nan 0.000 0.270 20 P C -0.897 176.453 177.300 0.084 0.000 1.227 20 P CA 0.022 63.165 63.100 0.071 0.000 0.788 20 P CB 0.464 32.226 31.700 0.103 0.000 0.926 21 R N 1.637 122.184 120.500 0.077 0.000 2.393 21 R HA 0.468 4.806 4.340 -0.004 0.000 0.310 21 R C -1.496 174.872 176.300 0.112 0.000 0.968 21 R CA -0.629 55.517 56.100 0.075 0.000 0.867 21 R CB 0.287 30.597 30.300 0.016 0.000 1.124 21 R HN 0.369 nan 8.270 nan 0.000 0.450 22 F N 6.148 126.094 119.950 -0.005 0.000 2.427 22 F HA 0.529 5.053 4.527 -0.005 0.000 0.346 22 F C -0.954 174.822 175.800 -0.040 0.000 1.120 22 F CA -0.647 57.328 58.000 -0.042 0.000 1.033 22 F CB 0.911 39.899 39.000 -0.021 0.000 1.126 22 F HN 0.360 nan 8.300 nan 0.000 0.462 23 I N 5.673 125.847 120.570 -0.661 0.000 2.499 23 I HA 0.611 4.778 4.170 -0.004 0.000 0.288 23 I C -0.947 174.725 176.117 -0.742 0.000 1.048 23 I CA -0.879 60.135 61.300 -0.477 0.000 1.062 23 I CB 1.872 39.717 38.000 -0.259 0.000 1.238 23 I HN 0.730 nan 8.210 nan 0.000 0.426 24 A N 6.447 128.943 122.820 -0.540 0.000 2.356 24 A HA 0.859 5.177 4.320 -0.004 0.000 0.310 24 A C -0.931 176.542 177.584 -0.184 0.000 1.075 24 A CA -0.555 51.225 52.037 -0.428 0.000 0.746 24 A CB 1.777 20.308 19.000 -0.782 0.000 1.221 24 A HN 0.564 nan 8.150 nan 0.000 0.443 25 V N -0.196 119.752 119.914 0.057 0.000 2.760 25 V HA 0.978 5.096 4.120 -0.004 0.000 0.309 25 V C 0.023 176.120 176.094 0.005 0.000 1.077 25 V CA -0.074 62.224 62.300 -0.002 0.000 0.910 25 V CB 1.444 33.255 31.823 -0.021 0.000 1.008 25 V HN 1.490 nan 8.190 nan 0.000 0.424 26 G N 2.507 111.049 108.800 -0.430 0.000 2.452 26 G HA2 0.714 4.671 3.960 -0.004 0.000 0.324 26 G HA3 0.714 4.671 3.960 -0.004 0.000 0.324 26 G C -1.945 172.612 174.900 -0.571 0.000 1.214 26 G CA -0.698 43.882 45.100 -0.868 0.000 0.947 26 G HN 0.710 nan 8.290 nan 0.000 0.478 27 Y N 0.474 120.784 120.300 0.018 0.000 2.442 27 Y HA 0.473 5.020 4.550 -0.004 0.000 0.344 27 Y C -0.123 176.074 175.900 0.495 0.000 0.976 27 Y CA -0.763 57.563 58.100 0.376 0.000 1.040 27 Y CB 2.901 41.556 38.460 0.325 0.000 1.228 27 Y HN 0.360 nan 8.280 nan 0.000 0.451 28 V N 4.735 125.046 119.914 0.662 0.000 2.347 28 V HA 0.257 4.374 4.120 -0.004 0.000 0.280 28 V C -0.224 176.118 176.094 0.414 0.000 1.021 28 V CA -0.607 61.937 62.300 0.406 0.000 0.847 28 V CB 0.719 32.647 31.823 0.174 0.000 0.990 28 V HN 0.987 nan 8.190 nan 0.000 0.444 29 D N 3.968 124.566 120.400 0.330 0.000 3.927 29 D HA -0.247 4.390 4.640 -0.004 0.000 0.142 29 D C 0.493 176.979 176.300 0.310 0.000 0.830 29 D CA 1.934 56.090 54.000 0.261 0.000 1.091 29 D CB -0.411 40.540 40.800 0.252 0.000 0.495 29 D HN 0.720 nan 8.370 nan 0.000 0.489 30 D N 0.166 120.793 120.400 0.378 0.000 2.525 30 D HA 0.245 4.882 4.640 -0.004 0.000 0.229 30 D C -0.523 176.241 176.300 0.775 0.000 1.202 30 D CA 0.270 54.546 54.000 0.460 0.000 0.828 30 D CB 0.379 41.312 40.800 0.222 0.000 1.008 30 D HN 0.025 nan 8.370 nan 0.000 0.493 31 T N 0.917 115.915 114.554 0.739 0.000 2.842 31 T HA 0.169 4.516 4.350 -0.004 0.000 0.308 31 T C -0.050 174.939 174.700 0.481 0.000 1.041 31 T CA -0.553 61.897 62.100 0.583 0.000 0.964 31 T CB 1.910 71.081 68.868 0.505 0.000 0.972 31 T HN -0.016 nan 8.240 nan 0.000 0.460 32 Q N 2.465 122.334 119.800 0.115 0.000 2.395 32 Q HA 0.209 4.547 4.340 -0.004 0.000 0.271 32 Q C -0.087 175.903 176.000 -0.015 0.000 1.026 32 Q CA 0.295 55.857 55.803 -0.402 0.000 0.900 32 Q CB 0.340 28.674 28.738 -0.674 0.000 1.266 32 Q HN 0.820 nan 8.270 nan 0.000 0.430 33 F N 1.435 121.242 119.950 -0.238 0.000 2.876 33 F HA 0.439 4.963 4.527 -0.005 0.000 0.344 33 F C -0.659 175.043 175.800 -0.163 0.000 1.029 33 F CA -0.475 57.359 58.000 -0.276 0.000 1.154 33 F CB 0.597 39.325 39.000 -0.453 0.000 1.040 33 F HN 0.239 nan 8.300 nan 0.000 0.576 34 V N 2.320 121.829 119.914 -0.675 0.000 2.932 34 V HA 0.781 4.898 4.120 -0.004 0.000 0.307 34 V C -1.465 174.484 176.094 -0.241 0.000 1.147 34 V CA -0.738 61.366 62.300 -0.328 0.000 0.951 34 V CB 2.372 34.031 31.823 -0.274 0.000 1.031 34 V HN 0.569 nan 8.190 nan 0.000 0.426 35 R N 4.405 124.861 120.500 -0.073 0.000 2.740 35 R HA 0.801 5.138 4.340 -0.004 0.000 0.273 35 R C -2.106 174.192 176.300 -0.004 0.000 0.998 35 R CA -0.625 55.420 56.100 -0.091 0.000 0.900 35 R CB 1.925 32.149 30.300 -0.127 0.000 1.223 35 R HN 0.634 nan 8.270 nan 0.000 0.466 36 F N 1.123 120.901 119.950 -0.285 0.000 2.591 36 F HA 0.516 5.041 4.527 -0.004 0.000 0.309 36 F C -1.698 173.980 175.800 -0.204 0.000 1.098 36 F CA -0.647 57.201 58.000 -0.254 0.000 0.937 36 F CB 2.556 41.253 39.000 -0.505 0.000 1.250 36 F HN 0.705 nan 8.300 nan 0.000 0.447 37 D N 2.322 122.232 120.400 -0.818 0.000 2.686 37 D HA 0.178 4.816 4.640 -0.004 0.000 0.249 37 D C 0.407 176.310 176.300 -0.661 0.000 1.260 37 D CA 0.083 53.779 54.000 -0.506 0.000 0.910 37 D CB 2.132 42.740 40.800 -0.321 0.000 1.323 37 D HN 0.552 nan 8.370 nan 0.000 0.561 38 S N 2.357 117.896 115.700 -0.269 0.000 2.447 38 S HA -0.153 4.314 4.470 -0.004 0.000 0.233 38 S C 1.173 175.710 174.600 -0.104 0.000 1.006 38 S CA 0.834 58.981 58.200 -0.088 0.000 0.957 38 S CB 0.095 63.402 63.200 0.179 0.000 0.773 38 S HN 0.340 nan 8.310 nan 0.000 0.507 39 D N 2.385 122.716 120.400 -0.115 0.000 2.264 39 D HA 0.289 4.926 4.640 -0.004 0.000 0.208 39 D C 1.019 177.258 176.300 -0.101 0.000 0.966 39 D CA 0.882 54.830 54.000 -0.086 0.000 0.864 39 D CB -0.377 40.376 40.800 -0.079 0.000 0.933 39 D HN 0.656 nan 8.370 nan 0.000 0.499 40 A N 0.055 122.785 122.820 -0.150 0.000 2.386 40 A HA 0.478 4.795 4.320 -0.004 0.000 0.246 40 A C 1.627 179.152 177.584 -0.099 0.000 1.089 40 A CA 0.352 52.309 52.037 -0.134 0.000 0.790 40 A CB 0.353 19.247 19.000 -0.177 0.000 1.042 40 A HN 0.152 nan 8.150 nan 0.000 0.497 41 A N 1.081 123.855 122.820 -0.076 0.000 1.834 41 A HA 0.040 4.357 4.320 -0.004 0.000 0.216 41 A C 1.372 178.930 177.584 -0.045 0.000 1.203 41 A CA 2.022 54.028 52.037 -0.052 0.000 0.621 41 A CB -1.013 17.961 19.000 -0.044 0.000 0.841 41 A HN 1.706 nan 8.150 nan 0.000 0.446 42 S N 0.683 116.354 115.700 -0.048 0.000 2.528 42 S HA 0.572 5.040 4.470 -0.004 0.000 0.303 42 S C -2.912 171.657 174.600 -0.052 0.000 1.123 42 S CA -1.587 56.594 58.200 -0.031 0.000 1.138 42 S CB 0.769 63.960 63.200 -0.016 0.000 0.984 42 S HN 0.196 nan 8.310 nan 0.000 0.474 43 P HA 0.363 nan 4.420 nan 0.000 0.268 43 P C -0.304 176.987 177.300 -0.015 0.000 1.205 43 P CA -0.228 62.755 63.100 -0.195 0.000 0.771 43 P CB 0.419 31.948 31.700 -0.284 0.000 0.858 44 R N 0.601 121.072 120.500 -0.048 0.000 2.561 44 R HA 0.339 4.676 4.340 -0.004 0.000 0.266 44 R C -0.948 175.478 176.300 0.209 0.000 1.091 44 R CA -0.564 55.630 56.100 0.157 0.000 0.927 44 R CB 1.645 31.976 30.300 0.053 0.000 1.240 44 R HN 0.420 nan 8.270 nan 0.000 0.449 45 T N 1.695 116.510 114.554 0.436 0.000 2.888 45 T HA 0.129 4.476 4.350 -0.004 0.000 0.301 45 T C -0.473 174.358 174.700 0.218 0.000 1.001 45 T CA 0.381 62.778 62.100 0.493 0.000 1.147 45 T CB 0.384 69.659 68.868 0.678 0.000 0.931 45 T HN 0.473 nan 8.240 nan 0.000 0.541 46 E N 5.713 125.975 120.200 0.104 0.000 2.212 46 E HA 0.404 4.752 4.350 -0.004 0.000 0.268 46 E C -2.375 174.166 176.600 -0.099 0.000 0.902 46 E CA -2.368 53.944 56.400 -0.147 0.000 0.779 46 E CB 1.825 31.445 29.700 -0.133 0.000 1.172 46 E HN 0.519 nan 8.360 nan 0.000 0.409 47 P HA 0.137 nan 4.420 nan 0.000 0.275 47 P C -0.375 176.874 177.300 -0.085 0.000 1.228 47 P CA -0.291 62.776 63.100 -0.054 0.000 0.786 47 P CB 0.833 32.444 31.700 -0.149 0.000 0.927 48 R N 0.789 121.242 120.500 -0.079 0.000 2.599 48 R HA 0.606 4.943 4.340 -0.004 0.000 0.451 48 R C -0.563 175.655 176.300 -0.137 0.000 0.988 48 R CA -0.353 55.678 56.100 -0.115 0.000 1.085 48 R CB 0.556 30.776 30.300 -0.134 0.000 1.452 48 R HN 0.635 nan 8.270 nan 0.000 0.596 49 A N 0.349 123.043 122.820 -0.210 0.000 2.572 49 A HA 0.443 4.760 4.320 -0.004 0.000 0.303 49 A C -2.506 174.820 177.584 -0.431 0.000 1.059 49 A CA -0.794 51.051 52.037 -0.320 0.000 0.788 49 A CB 1.315 20.044 19.000 -0.451 0.000 1.282 49 A HN -0.124 nan 8.150 nan 0.000 0.397 50 P HA -0.201 nan 4.420 nan 0.000 0.218 50 P C 1.407 178.696 177.300 -0.018 0.000 1.154 50 P CA 2.337 65.402 63.100 -0.058 0.000 0.872 50 P CB -0.076 31.661 31.700 0.062 0.000 0.790 51 W N -1.950 119.393 121.300 0.070 0.000 2.937 51 W HA 0.173 4.830 4.660 -0.005 0.000 0.245 51 W C 1.265 177.840 176.519 0.092 0.000 1.306 51 W CA -0.043 57.342 57.345 0.066 0.000 1.470 51 W CB -1.159 28.324 29.460 0.039 0.000 1.132 51 W HN -0.034 nan 8.180 nan 0.000 0.675 52 I N 1.395 121.838 120.570 -0.212 0.000 3.265 52 I HA 0.004 4.172 4.170 -0.004 0.000 0.282 52 I C 2.200 178.461 176.117 0.240 0.000 1.207 52 I CA 0.879 62.148 61.300 -0.051 0.000 1.449 52 I CB -0.145 37.713 38.000 -0.236 0.000 1.121 52 I HN -0.200 nan 8.210 nan 0.000 0.442 53 E N 0.454 120.779 120.200 0.208 0.000 2.273 53 E HA -0.323 4.024 4.350 -0.004 0.000 0.198 53 E C 1.713 178.488 176.600 0.290 0.000 1.002 53 E CA 1.419 57.983 56.400 0.273 0.000 0.828 53 E CB -0.189 29.573 29.700 0.104 0.000 0.747 53 E HN 0.713 nan 8.360 nan 0.000 0.491 54 Q N 0.795 120.725 119.800 0.216 0.000 2.472 54 Q HA 0.002 4.339 4.340 -0.004 0.000 0.208 54 Q C 0.027 176.125 176.000 0.162 0.000 0.958 54 Q CA 0.365 56.273 55.803 0.175 0.000 0.932 54 Q CB 0.209 29.034 28.738 0.144 0.000 1.007 54 Q HN 0.002 nan 8.270 nan 0.000 0.508 55 E N 1.758 122.046 120.200 0.148 0.000 2.360 55 E HA 0.199 4.546 4.350 -0.004 0.000 0.269 55 E C 0.323 177.052 176.600 0.214 0.000 1.022 55 E CA 0.378 56.778 56.400 -0.000 0.000 0.887 55 E CB 0.847 30.191 29.700 -0.592 0.000 0.990 55 E HN 0.381 nan 8.360 nan 0.000 0.426 56 G N 2.975 111.886 108.800 0.185 0.000 2.653 56 G HA2 0.104 4.061 3.960 -0.004 0.000 0.265 56 G HA3 0.104 4.061 3.960 -0.004 0.000 0.265 56 G C -1.356 173.762 174.900 0.363 0.000 1.237 56 G CA -0.792 44.460 45.100 0.253 0.000 0.946 56 G HN 0.334 nan 8.290 nan 0.000 0.522 57 P HA -0.044 nan 4.420 nan 0.000 0.221 57 P C 0.980 178.447 177.300 0.278 0.000 1.150 57 P CA 1.056 64.362 63.100 0.345 0.000 0.800 57 P CB 0.316 32.144 31.700 0.213 0.000 0.787 58 E N -0.841 119.484 120.200 0.209 0.000 2.110 58 E HA -0.188 4.159 4.350 -0.004 0.000 0.193 58 E C 2.065 178.748 176.600 0.139 0.000 0.988 58 E CA 0.957 57.450 56.400 0.155 0.000 0.804 58 E CB -1.208 28.575 29.700 0.138 0.000 0.745 58 E HN 0.332 nan 8.360 nan 0.000 0.458 59 Y N -0.481 119.820 120.300 0.001 0.000 2.133 59 Y HA -0.230 4.317 4.550 -0.005 0.000 0.287 59 Y C 1.606 177.388 175.900 -0.196 0.000 1.134 59 Y CA 1.654 59.654 58.100 -0.166 0.000 1.133 59 Y CB -0.450 37.813 38.460 -0.328 0.000 0.987 59 Y HN 0.055 nan 8.280 nan 0.000 0.502 60 W N 0.883 122.242 121.300 0.098 0.000 2.358 60 W HA -0.155 4.503 4.660 -0.004 0.000 0.303 60 W C 2.127 178.617 176.519 -0.048 0.000 1.208 60 W CA 1.096 58.443 57.345 0.004 0.000 1.274 60 W CB -0.550 28.988 29.460 0.131 0.000 1.138 60 W HN 0.068 nan 8.180 nan 0.000 0.515 61 D N -0.114 120.399 120.400 0.190 0.000 2.104 61 D HA -0.199 4.439 4.640 -0.004 0.000 0.194 61 D C 1.993 178.273 176.300 -0.033 0.000 0.994 61 D CA 1.427 55.478 54.000 0.085 0.000 0.830 61 D CB -0.668 40.182 40.800 0.084 0.000 0.959 61 D HN 0.092 nan 8.370 nan 0.000 0.452 62 R N 0.556 120.994 120.500 -0.102 0.000 2.091 62 R HA -0.117 4.221 4.340 -0.004 0.000 0.238 62 R C 1.937 178.044 176.300 -0.322 0.000 1.136 62 R CA 1.372 57.355 56.100 -0.195 0.000 0.959 62 R CB -0.077 30.098 30.300 -0.208 0.000 0.856 62 R HN 0.242 nan 8.270 nan 0.000 0.437 63 N N -0.901 117.551 118.700 -0.414 0.000 2.039 63 N HA -0.135 4.602 4.740 -0.004 0.000 0.193 63 N C 1.580 176.853 175.510 -0.394 0.000 1.044 63 N CA 1.973 54.721 53.050 -0.504 0.000 0.847 63 N CB -0.217 38.049 38.487 -0.369 0.000 1.030 63 N HN 0.224 nan 8.380 nan 0.000 0.422 64 T N 1.499 116.006 114.554 -0.078 0.000 2.653 64 T HA -0.220 4.127 4.350 -0.004 0.000 0.268 64 T C 2.007 176.632 174.700 -0.125 0.000 1.035 64 T CA 1.556 63.677 62.100 0.035 0.000 1.154 64 T CB -0.461 68.505 68.868 0.164 0.000 0.862 64 T HN 0.374 nan 8.240 nan 0.000 0.441 65 A N 1.004 123.739 122.820 -0.142 0.000 1.873 65 A HA -0.131 4.186 4.320 -0.004 0.000 0.218 65 A C 2.295 179.729 177.584 -0.250 0.000 1.193 65 A CA 1.794 53.737 52.037 -0.156 0.000 0.629 65 A CB -0.902 18.019 19.000 -0.133 0.000 0.826 65 A HN 0.564 nan 8.150 nan 0.000 0.447 66 I N -1.853 118.492 120.570 -0.375 0.000 2.179 66 I HA -0.243 3.924 4.170 -0.004 0.000 0.242 66 I C 2.221 178.041 176.117 -0.495 0.000 1.088 66 I CA 1.375 62.401 61.300 -0.457 0.000 1.357 66 I CB -0.433 37.196 38.000 -0.618 0.000 1.051 66 I HN 0.279 nan 8.210 nan 0.000 0.409 67 F N 1.189 120.806 119.950 -0.554 0.000 2.234 67 F HA -0.118 4.406 4.527 -0.005 0.000 0.299 67 F C 2.391 177.608 175.800 -0.971 0.000 1.087 67 F CA 1.079 58.507 58.000 -0.954 0.000 1.340 67 F CB -0.820 37.251 39.000 -1.549 0.000 1.031 67 F HN -0.054 nan 8.300 nan 0.000 0.500 68 K N -0.095 120.048 120.400 -0.429 0.000 2.057 68 K HA -0.053 4.264 4.320 -0.004 0.000 0.206 68 K C 2.317 178.781 176.600 -0.226 0.000 1.050 68 K CA 1.118 57.280 56.287 -0.210 0.000 0.935 68 K CB -0.385 32.078 32.500 -0.062 0.000 0.715 68 K HN 0.191 nan 8.250 nan 0.000 0.439 69 A N 1.681 124.358 122.820 -0.238 0.000 1.969 69 A HA -0.132 4.185 4.320 -0.004 0.000 0.218 69 A C 1.772 179.230 177.584 -0.210 0.000 1.169 69 A CA 1.300 53.224 52.037 -0.188 0.000 0.635 69 A CB -0.313 18.585 19.000 -0.169 0.000 0.810 69 A HN 0.221 nan 8.150 nan 0.000 0.445 70 N N -0.381 118.115 118.700 -0.340 0.000 2.270 70 N HA -0.088 4.649 4.740 -0.004 0.000 0.181 70 N C 1.614 176.802 175.510 -0.537 0.000 1.016 70 N CA 1.635 54.475 53.050 -0.351 0.000 0.870 70 N CB -0.447 37.754 38.487 -0.478 0.000 0.979 70 N HN 0.435 nan 8.380 nan 0.000 0.431 71 T N 1.776 115.858 114.554 -0.786 0.000 2.737 71 T HA -0.122 4.225 4.350 -0.004 0.000 0.269 71 T C 1.793 176.447 174.700 -0.078 0.000 1.040 71 T CA 1.184 63.045 62.100 -0.399 0.000 1.142 71 T CB 0.039 68.808 68.868 -0.164 0.000 0.861 71 T HN 0.234 nan 8.240 nan 0.000 0.456 72 Q N 0.497 120.245 119.800 -0.086 0.000 2.061 72 Q HA 0.066 4.403 4.340 -0.004 0.000 0.195 72 Q C 2.677 178.676 176.000 -0.001 0.000 0.967 72 Q CA 1.199 56.987 55.803 -0.025 0.000 0.829 72 Q CB -1.212 27.501 28.738 -0.043 0.000 0.900 72 Q HN 0.416 nan 8.270 nan 0.000 0.450 73 T N 0.832 115.372 114.554 -0.022 0.000 2.929 73 T HA -0.121 4.226 4.350 -0.004 0.000 0.271 73 T C 1.377 176.043 174.700 -0.057 0.000 1.085 73 T CA 1.003 63.075 62.100 -0.047 0.000 1.125 73 T CB -0.253 68.565 68.868 -0.084 0.000 0.874 73 T HN 0.232 nan 8.240 nan 0.000 0.494 74 Y N 0.896 121.201 120.300 0.008 0.000 2.365 74 Y HA 0.147 4.695 4.550 -0.005 0.000 0.293 74 Y C 2.554 178.499 175.900 0.075 0.000 1.119 74 Y CA 0.368 58.523 58.100 0.093 0.000 1.203 74 Y CB -0.043 38.553 38.460 0.226 0.000 1.026 74 Y HN 0.015 nan 8.280 nan 0.000 0.549 75 R N 0.143 120.748 120.500 0.174 0.000 2.091 75 R HA -0.224 4.113 4.340 -0.004 0.000 0.238 75 R C 2.159 178.489 176.300 0.050 0.000 1.136 75 R CA 1.839 58.002 56.100 0.104 0.000 0.959 75 R CB -0.246 30.095 30.300 0.069 0.000 0.856 75 R HN 0.439 nan 8.270 nan 0.000 0.437 76 E N 0.144 120.354 120.200 0.016 0.000 2.072 76 E HA -0.117 4.231 4.350 -0.004 0.000 0.190 76 E C 1.709 178.282 176.600 -0.046 0.000 0.982 76 E CA 1.119 57.506 56.400 -0.021 0.000 0.803 76 E CB 0.142 29.822 29.700 -0.033 0.000 0.755 76 E HN 0.145 nan 8.360 nan 0.000 0.453 77 S N 0.677 116.340 115.700 -0.062 0.000 2.400 77 S HA -0.101 4.367 4.470 -0.004 0.000 0.232 77 S C 1.861 176.421 174.600 -0.067 0.000 1.025 77 S CA 0.780 58.922 58.200 -0.097 0.000 0.993 77 S CB -0.090 62.972 63.200 -0.230 0.000 0.808 77 S HN 0.291 nan 8.310 nan 0.000 0.478 78 L N 0.254 121.483 121.223 0.010 0.000 2.341 78 L HA 0.136 4.473 4.340 -0.004 0.000 0.214 78 L C 2.565 179.438 176.870 0.006 0.000 1.115 78 L CA 0.549 55.416 54.840 0.046 0.000 0.820 78 L CB -0.175 41.964 42.059 0.133 0.000 0.944 78 L HN 0.180 nan 8.230 nan 0.000 0.452 79 R N 0.255 120.738 120.500 -0.027 0.000 2.127 79 R HA -0.052 4.285 4.340 -0.004 0.000 0.217 79 R C 1.817 178.028 176.300 -0.147 0.000 1.074 79 R CA 1.066 57.135 56.100 -0.051 0.000 0.991 79 R CB 0.037 30.315 30.300 -0.036 0.000 0.895 79 R HN 0.442 nan 8.270 nan 0.000 0.450 80 N N -0.218 118.351 118.700 -0.219 0.000 2.270 80 N HA -0.127 4.611 4.740 -0.004 0.000 0.181 80 N C 1.187 176.230 175.510 -0.779 0.000 1.016 80 N CA 0.574 53.340 53.050 -0.472 0.000 0.870 80 N CB 0.112 38.388 38.487 -0.351 0.000 0.979 80 N HN 0.058 nan 8.380 nan 0.000 0.431 81 L N 1.057 122.031 121.223 -0.415 0.000 2.418 81 L HA 0.035 4.372 4.340 -0.004 0.000 0.218 81 L C 2.195 178.923 176.870 -0.236 0.000 1.125 81 L CA 0.854 55.484 54.840 -0.351 0.000 0.835 81 L CB -0.118 41.616 42.059 -0.542 0.000 0.953 81 L HN 0.182 nan 8.230 nan 0.000 0.454 82 R N -1.528 118.893 120.500 -0.132 0.000 2.276 82 R HA 0.116 4.454 4.340 -0.004 0.000 0.196 82 R C 1.859 178.163 176.300 0.006 0.000 0.961 82 R CA 0.930 57.026 56.100 -0.007 0.000 1.024 82 R CB -0.621 29.730 30.300 0.084 0.000 0.940 82 R HN 0.203 nan 8.270 nan 0.000 0.480 83 G N 0.470 109.195 108.800 -0.126 0.000 2.430 83 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.216 83 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.216 83 G C 0.616 175.520 174.900 0.006 0.000 1.146 83 G CA 0.073 45.103 45.100 -0.118 0.000 0.793 83 G HN 0.232 nan 8.290 nan 0.000 0.537 84 Y N -0.888 119.478 120.300 0.110 0.000 2.457 84 Y HA 0.182 4.730 4.550 -0.003 0.000 0.292 84 Y C 1.685 177.710 175.900 0.208 0.000 1.125 84 Y CA -0.270 57.917 58.100 0.146 0.000 1.254 84 Y CB -0.315 38.251 38.460 0.176 0.000 1.012 84 Y HN 0.345 nan 8.280 nan 0.000 0.555 85 Y N -0.652 119.723 120.300 0.126 0.000 2.467 85 Y HA 0.129 4.676 4.550 -0.005 0.000 0.250 85 Y C 1.025 176.965 175.900 0.067 0.000 1.155 85 Y CA -0.421 57.736 58.100 0.095 0.000 1.249 85 Y CB 0.254 38.774 38.460 0.101 0.000 1.146 85 Y HN 0.015 nan 8.280 nan 0.000 0.524 86 N N 1.837 120.648 118.700 0.184 0.000 2.678 86 N HA -0.249 4.488 4.740 -0.004 0.000 0.249 86 N C -0.606 174.982 175.510 0.130 0.000 1.119 86 N CA 0.857 53.979 53.050 0.119 0.000 0.718 86 N CB -0.760 37.776 38.487 0.080 0.000 1.060 86 N HN 0.538 nan 8.380 nan 0.000 0.552 87 Q N -0.087 119.814 119.800 0.168 0.000 2.299 87 Q HA 0.280 4.618 4.340 -0.004 0.000 0.246 87 Q C 1.259 177.347 176.000 0.147 0.000 0.935 87 Q CA 0.068 55.976 55.803 0.174 0.000 0.887 87 Q CB 1.008 29.867 28.738 0.202 0.000 1.223 87 Q HN 0.464 nan 8.270 nan 0.000 0.439 88 S N 1.430 117.213 115.700 0.138 0.000 2.154 88 S HA 0.097 4.565 4.470 -0.004 0.000 0.201 88 S C 0.701 175.361 174.600 0.100 0.000 1.305 88 S CA -0.092 58.166 58.200 0.096 0.000 1.238 88 S CB 0.233 63.475 63.200 0.070 0.000 0.810 88 S HN 0.706 nan 8.310 nan 0.000 0.411 89 E N 0.025 120.263 120.200 0.064 0.000 2.391 89 E HA 0.287 4.635 4.350 -0.004 0.000 0.206 89 E C 2.166 178.772 176.600 0.010 0.000 0.851 89 E CA 0.516 56.942 56.400 0.043 0.000 1.059 89 E CB -0.022 29.695 29.700 0.028 0.000 1.065 89 E HN 0.606 nan 8.360 nan 0.000 0.512 90 A N 1.781 124.604 122.820 0.005 0.000 1.940 90 A HA -0.035 4.283 4.320 -0.004 0.000 0.219 90 A C 1.672 179.214 177.584 -0.070 0.000 1.176 90 A CA 1.276 53.301 52.037 -0.021 0.000 0.631 90 A CB -0.889 18.107 19.000 -0.007 0.000 0.814 90 A HN 0.172 nan 8.150 nan 0.000 0.446 91 G N 0.440 109.190 108.800 -0.084 0.000 2.346 91 G HA2 0.363 4.320 3.960 -0.004 0.000 0.275 91 G HA3 0.363 4.320 3.960 -0.004 0.000 0.275 91 G C 0.098 174.637 174.900 -0.602 0.000 1.190 91 G CA 0.567 45.502 45.100 -0.276 0.000 1.015 91 G HN 0.337 nan 8.290 nan 0.000 0.441 92 S N 2.773 118.185 115.700 -0.481 0.000 2.499 92 S HA 0.392 4.859 4.470 -0.004 0.000 0.275 92 S C -0.051 174.224 174.600 -0.542 0.000 1.257 92 S CA -0.741 57.222 58.200 -0.395 0.000 1.050 92 S CB 0.121 63.212 63.200 -0.182 0.000 0.937 92 S HN 0.635 nan 8.310 nan 0.000 0.490 93 H N 3.173 122.226 119.070 -0.029 0.000 2.855 93 H HA 0.582 5.136 4.556 -0.004 0.000 0.363 93 H C -0.730 174.573 175.328 -0.041 0.000 1.185 93 H CA -0.821 55.167 56.048 -0.099 0.000 1.174 93 H CB 1.338 31.040 29.762 -0.100 0.000 1.857 93 H HN 0.515 nan 8.280 nan 0.000 0.565 94 I N 2.010 122.602 120.570 0.037 0.000 2.512 94 I HA 0.235 4.403 4.170 -0.004 0.000 0.287 94 I C -0.439 175.768 176.117 0.150 0.000 1.069 94 I CA -0.305 61.038 61.300 0.071 0.000 1.056 94 I CB 1.871 39.878 38.000 0.012 0.000 1.229 94 I HN 0.217 nan 8.210 nan 0.000 0.429 95 I N 6.146 126.856 120.570 0.233 0.000 2.359 95 I HA 0.371 4.538 4.170 -0.004 0.000 0.294 95 I C -0.182 176.055 176.117 0.200 0.000 0.987 95 I CA -0.351 61.100 61.300 0.252 0.000 1.225 95 I CB 1.327 39.513 38.000 0.311 0.000 1.366 95 I HN 0.530 nan 8.210 nan 0.000 0.466 96 Q N 5.307 125.222 119.800 0.191 0.000 2.359 96 Q HA 0.701 5.038 4.340 -0.004 0.000 0.275 96 Q C -0.768 175.385 176.000 0.254 0.000 1.082 96 Q CA -1.028 54.891 55.803 0.194 0.000 0.849 96 Q CB 3.011 31.849 28.738 0.167 0.000 1.377 96 Q HN 0.458 nan 8.270 nan 0.000 0.452 97 R N 1.317 121.981 120.500 0.273 0.000 2.535 97 R HA 0.429 4.766 4.340 -0.004 0.000 0.274 97 R C -1.897 174.524 176.300 0.202 0.000 1.090 97 R CA -0.366 55.896 56.100 0.269 0.000 0.930 97 R CB 1.558 32.042 30.300 0.308 0.000 1.223 97 R HN 0.734 nan 8.270 nan 0.000 0.441 98 M N 5.844 125.541 119.600 0.162 0.000 2.134 98 M HA 0.390 4.867 4.480 -0.004 0.000 0.310 98 M C -1.906 174.433 176.300 0.065 0.000 0.966 98 M CA -0.660 54.619 55.300 -0.035 0.000 0.922 98 M CB 1.072 33.702 32.600 0.050 0.000 1.537 98 M HN 0.679 nan 8.290 nan 0.000 0.424 99 Y N 2.897 123.127 120.300 -0.117 0.000 2.581 99 Y HA 1.007 5.554 4.550 -0.005 0.000 0.345 99 Y C -0.566 175.408 175.900 0.123 0.000 1.036 99 Y CA -0.299 57.826 58.100 0.042 0.000 1.042 99 Y CB 1.644 40.124 38.460 0.032 0.000 1.289 99 Y HN 0.899 nan 8.280 nan 0.000 0.471 100 G N -0.258 108.781 108.800 0.399 0.000 2.341 100 G HA2 0.400 4.357 3.960 -0.004 0.000 0.293 100 G HA3 0.400 4.357 3.960 -0.004 0.000 0.293 100 G C -1.659 173.461 174.900 0.366 0.000 1.298 100 G CA -0.544 44.773 45.100 0.362 0.000 0.868 100 G HN 1.495 nan 8.290 nan 0.000 0.540 101 c N -0.657 118.115 118.600 0.287 0.000 2.614 101 c HA 0.883 5.450 4.570 -0.004 0.000 0.320 101 c C -0.917 173.294 174.090 0.203 0.000 1.200 101 c CA -1.302 55.150 56.329 0.205 0.000 1.700 101 c CB 1.589 44.164 42.510 0.109 0.000 2.275 101 c HN 0.665 nan 8.230 nan 0.000 0.492 102 D N 1.497 121.996 120.400 0.166 0.000 2.217 102 D HA 0.528 5.165 4.640 -0.004 0.000 0.243 102 D C -0.507 175.852 176.300 0.099 0.000 1.054 102 D CA -0.085 54.006 54.000 0.151 0.000 0.838 102 D CB 1.743 42.644 40.800 0.168 0.000 1.162 102 D HN 0.577 nan 8.370 nan 0.000 0.472 103 L N 2.035 123.322 121.223 0.105 0.000 2.305 103 L HA 0.518 4.855 4.340 -0.004 0.000 0.281 103 L C 0.681 177.590 176.870 0.065 0.000 1.085 103 L CA 0.065 54.952 54.840 0.078 0.000 0.813 103 L CB 1.047 43.158 42.059 0.087 0.000 1.157 103 L HN 0.400 nan 8.230 nan 0.000 0.436 104 G N 4.170 112.992 108.800 0.037 0.000 2.522 104 G HA2 0.475 4.432 3.960 -0.004 0.000 0.304 104 G HA3 0.475 4.432 3.960 -0.004 0.000 0.304 104 G C -2.100 172.814 174.900 0.024 0.000 1.210 104 G CA -0.897 44.219 45.100 0.027 0.000 0.960 104 G HN 0.615 nan 8.290 nan 0.000 0.497 105 P HA 0.001 nan 4.420 nan 0.000 0.221 105 P C 1.178 178.481 177.300 0.004 0.000 1.150 105 P CA 1.028 64.137 63.100 0.015 0.000 0.800 105 P CB 0.226 31.933 31.700 0.011 0.000 0.787 106 D N -1.066 119.334 120.400 -0.001 0.000 2.317 106 D HA 0.001 4.639 4.640 -0.004 0.000 0.211 106 D C 1.433 177.724 176.300 -0.015 0.000 0.966 106 D CA 1.126 55.121 54.000 -0.009 0.000 0.876 106 D CB -0.892 39.902 40.800 -0.010 0.000 0.927 106 D HN 0.245 nan 8.370 nan 0.000 0.519 107 G N 0.159 108.951 108.800 -0.014 0.000 2.144 107 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.218 107 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.218 107 G C 0.317 175.201 174.900 -0.026 0.000 0.988 107 G CA 0.009 45.094 45.100 -0.025 0.000 0.659 107 G HN 0.470 nan 8.290 nan 0.000 0.522 108 R N -1.521 118.969 120.500 -0.017 0.000 3.151 108 R HA 0.757 5.095 4.340 -0.004 0.000 0.231 108 R C -0.396 175.900 176.300 -0.007 0.000 1.511 108 R CA -1.150 54.940 56.100 -0.018 0.000 1.047 108 R CB 0.478 30.766 30.300 -0.019 0.000 1.565 108 R HN 0.192 nan 8.270 nan 0.000 0.513 109 L N 1.796 123.012 121.223 -0.011 0.000 2.410 109 L HA 0.108 4.446 4.340 -0.004 0.000 0.273 109 L C 0.672 177.540 176.870 -0.003 0.000 1.152 109 L CA 0.576 55.413 54.840 -0.004 0.000 0.855 109 L CB 0.855 42.904 42.059 -0.016 0.000 1.129 109 L HN 0.615 nan 8.230 nan 0.000 0.463 110 L N 4.766 125.995 121.223 0.010 0.000 2.145 110 L HA 0.279 4.617 4.340 -0.004 0.000 0.201 110 L C 0.469 177.330 176.870 -0.014 0.000 1.075 110 L CA 0.455 55.300 54.840 0.009 0.000 0.773 110 L CB -0.049 42.030 42.059 0.033 0.000 0.936 110 L HN 0.889 nan 8.230 nan 0.000 0.451 111 R N -1.673 118.810 120.500 -0.028 0.000 2.739 111 R HA 0.503 4.840 4.340 -0.004 0.000 0.266 111 R C -0.986 175.192 176.300 -0.203 0.000 1.044 111 R CA -0.400 55.629 56.100 -0.118 0.000 0.885 111 R CB 0.197 30.406 30.300 -0.151 0.000 1.260 111 R HN -0.028 nan 8.270 nan 0.000 0.477 112 G N 0.700 109.346 108.800 -0.256 0.000 2.461 112 G HA2 0.646 4.603 3.960 -0.004 0.000 0.329 112 G HA3 0.646 4.603 3.960 -0.004 0.000 0.329 112 G C -1.060 173.559 174.900 -0.469 0.000 1.170 112 G CA -0.573 44.405 45.100 -0.204 0.000 0.935 112 G HN 0.592 nan 8.290 nan 0.000 0.492 113 H N -0.130 119.019 119.070 0.132 0.000 2.894 113 H HA 0.396 4.951 4.556 -0.003 0.000 0.367 113 H C -1.551 173.902 175.328 0.208 0.000 1.144 113 H CA -0.549 55.582 56.048 0.139 0.000 1.180 113 H CB 3.122 32.954 29.762 0.116 0.000 1.758 113 H HN 0.511 nan 8.280 nan 0.000 0.541 114 D N 2.359 122.959 120.400 0.334 0.000 3.407 114 D HA 0.067 4.704 4.640 -0.004 0.000 0.291 114 D C -0.710 175.818 176.300 0.380 0.000 1.309 114 D CA -0.373 53.847 54.000 0.366 0.000 0.747 114 D CB 0.641 41.667 40.800 0.377 0.000 1.343 114 D HN 0.483 nan 8.370 nan 0.000 0.631 115 Q N 0.262 120.250 119.800 0.315 0.000 2.327 115 Q HA 0.586 4.923 4.340 -0.004 0.000 0.254 115 Q C -0.107 176.067 176.000 0.290 0.000 0.952 115 Q CA 0.125 56.102 55.803 0.290 0.000 0.884 115 Q CB 1.555 30.432 28.738 0.232 0.000 1.224 115 Q HN 0.040 nan 8.270 nan 0.000 0.422 116 S N 0.194 116.072 115.700 0.296 0.000 2.677 116 S HA 0.938 5.406 4.470 -0.004 0.000 0.304 116 S C -1.246 173.513 174.600 0.265 0.000 1.108 116 S CA -0.748 57.617 58.200 0.275 0.000 0.944 116 S CB 1.880 65.246 63.200 0.277 0.000 1.127 116 S HN 0.691 nan 8.310 nan 0.000 0.511 117 A N 0.924 123.873 122.820 0.215 0.000 2.574 117 A HA 0.709 5.027 4.320 -0.004 0.000 0.297 117 A C -2.264 175.429 177.584 0.182 0.000 1.062 117 A CA -0.483 51.695 52.037 0.234 0.000 0.686 117 A CB 1.083 20.203 19.000 0.201 0.000 1.285 117 A HN 0.667 nan 8.150 nan 0.000 0.403 118 Y N 0.789 121.124 120.300 0.058 0.000 2.429 118 Y HA 0.478 5.025 4.550 -0.004 0.000 0.342 118 Y C 0.481 176.408 175.900 0.044 0.000 1.004 118 Y CA -0.456 57.625 58.100 -0.032 0.000 1.075 118 Y CB 1.473 39.897 38.460 -0.060 0.000 1.214 118 Y HN 0.943 nan 8.280 nan 0.000 0.455 119 D N 2.832 122.961 120.400 -0.453 0.000 3.043 119 D HA -0.251 4.386 4.640 -0.004 0.000 0.215 119 D C 1.135 177.367 176.300 -0.114 0.000 1.165 119 D CA 2.395 56.164 54.000 -0.385 0.000 0.953 119 D CB -1.036 39.426 40.800 -0.563 0.000 1.115 119 D HN 1.110 nan 8.370 nan 0.000 0.392 120 G N -0.928 107.859 108.800 -0.021 0.000 2.705 120 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.193 120 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.193 120 G C 0.175 175.114 174.900 0.066 0.000 1.015 120 G CA 0.318 45.433 45.100 0.024 0.000 0.743 120 G HN 0.687 nan 8.290 nan 0.000 0.476 121 K N 0.991 121.449 120.400 0.097 0.000 2.211 121 K HA 0.678 4.995 4.320 -0.004 0.000 0.237 121 K C -0.817 175.897 176.600 0.189 0.000 1.002 121 K CA -0.762 55.601 56.287 0.127 0.000 0.885 121 K CB 1.477 34.049 32.500 0.119 0.000 1.136 121 K HN -0.056 nan 8.250 nan 0.000 0.448 122 D N 0.130 120.633 120.400 0.171 0.000 2.406 122 D HA -0.045 4.592 4.640 -0.004 0.000 0.234 122 D C -0.413 176.054 176.300 0.279 0.000 1.196 122 D CA 0.598 54.717 54.000 0.198 0.000 0.881 122 D CB 0.348 41.231 40.800 0.138 0.000 1.205 122 D HN 0.559 nan 8.370 nan 0.000 0.453 123 Y N -0.112 120.254 120.300 0.110 0.000 2.548 123 Y HA 0.382 4.929 4.550 -0.004 0.000 0.098 123 Y C -0.376 175.543 175.900 0.032 0.000 0.926 123 Y CA -0.454 57.694 58.100 0.080 0.000 1.821 123 Y CB 0.409 38.924 38.460 0.092 0.000 1.139 123 Y HN 0.357 nan 8.280 nan 0.000 0.219 124 I N 1.345 122.073 120.570 0.264 0.000 2.603 124 I HA 0.743 4.910 4.170 -0.004 0.000 0.300 124 I C -1.527 174.745 176.117 0.258 0.000 1.017 124 I CA -0.833 60.537 61.300 0.116 0.000 1.098 124 I CB 1.791 39.716 38.000 -0.126 0.000 1.279 124 I HN 0.411 nan 8.210 nan 0.000 0.437 125 A N 6.729 129.746 122.820 0.329 0.000 2.488 125 A HA 0.555 4.872 4.320 -0.004 0.000 0.298 125 A C -1.476 176.377 177.584 0.449 0.000 1.044 125 A CA -0.523 51.751 52.037 0.394 0.000 0.693 125 A CB 1.377 20.531 19.000 0.257 0.000 1.272 125 A HN 0.645 nan 8.150 nan 0.000 0.402 126 L N 1.773 123.239 121.223 0.404 0.000 2.467 126 L HA 0.330 4.667 4.340 -0.004 0.000 0.270 126 L C 0.143 176.970 176.870 -0.070 0.000 1.205 126 L CA 0.437 55.214 54.840 -0.106 0.000 0.828 126 L CB 0.145 42.039 42.059 -0.275 0.000 1.101 126 L HN 0.794 nan 8.230 nan 0.000 0.479 127 N N 1.374 119.962 118.700 -0.186 0.000 2.604 127 N HA 0.187 4.925 4.740 -0.004 0.000 0.297 127 N C 0.361 175.799 175.510 -0.119 0.000 1.266 127 N CA -0.512 52.475 53.050 -0.104 0.000 0.961 127 N CB 0.396 38.827 38.487 -0.093 0.000 1.166 127 N HN 0.648 nan 8.380 nan 0.000 0.601 128 E N -0.062 120.086 120.200 -0.087 0.000 2.204 128 E HA -0.158 4.189 4.350 -0.004 0.000 0.194 128 E C 0.318 176.862 176.600 -0.093 0.000 0.989 128 E CA 1.000 57.346 56.400 -0.090 0.000 0.824 128 E CB 0.052 29.715 29.700 -0.061 0.000 0.756 128 E HN 0.559 nan 8.360 nan 0.000 0.477 129 D N 0.466 120.810 120.400 -0.094 0.000 2.348 129 D HA -0.186 4.452 4.640 -0.004 0.000 0.216 129 D C 0.840 177.070 176.300 -0.116 0.000 0.970 129 D CA 0.379 54.325 54.000 -0.091 0.000 0.889 129 D CB -0.393 40.359 40.800 -0.082 0.000 0.912 129 D HN 0.355 nan 8.370 nan 0.000 0.524 130 L N -0.020 121.106 121.223 -0.161 0.000 3.634 130 L HA -0.243 4.094 4.340 -0.004 0.000 0.423 130 L C 0.229 176.957 176.870 -0.236 0.000 1.253 130 L CA 0.594 55.313 54.840 -0.201 0.000 0.885 130 L CB -2.579 39.407 42.059 -0.121 0.000 1.789 130 L HN 0.351 nan 8.230 nan 0.000 0.904 131 S N -3.922 111.604 115.700 -0.290 0.000 2.760 131 S HA 0.251 4.719 4.470 -0.004 0.000 0.263 131 S C 0.202 174.645 174.600 -0.261 0.000 1.007 131 S CA 0.188 58.251 58.200 -0.228 0.000 1.358 131 S CB 0.870 64.004 63.200 -0.111 0.000 1.228 131 S HN 0.473 nan 8.310 nan 0.000 0.684 132 S N -0.054 115.424 115.700 -0.370 0.000 2.588 132 S HA 0.820 5.287 4.470 -0.004 0.000 0.275 132 S C -1.741 172.611 174.600 -0.414 0.000 1.130 132 S CA -0.919 57.109 58.200 -0.287 0.000 0.855 132 S CB 0.775 63.925 63.200 -0.083 0.000 1.116 132 S HN 0.408 nan 8.310 nan 0.000 0.472 133 W N 0.578 121.904 121.300 0.043 0.000 2.573 133 W HA 0.539 5.199 4.660 0.000 0.000 0.326 133 W C -0.389 176.130 176.519 0.001 0.000 1.049 133 W CA -0.625 56.742 57.345 0.037 0.000 1.220 133 W CB 1.797 31.276 29.460 0.032 0.000 1.373 133 W HN 0.551 nan 8.180 nan 0.000 0.507 134 T N 3.206 117.900 114.554 0.233 0.000 2.811 134 T HA 0.543 4.890 4.350 -0.004 0.000 0.309 134 T C 0.380 175.138 174.700 0.096 0.000 1.005 134 T CA -0.385 61.790 62.100 0.125 0.000 0.955 134 T CB 0.029 68.952 68.868 0.092 0.000 0.970 134 T HN 0.500 nan 8.240 nan 0.000 0.496 135 A N 2.458 125.292 122.820 0.024 0.000 2.272 135 A HA 0.815 5.132 4.320 -0.004 0.000 0.275 135 A C 0.926 178.461 177.584 -0.082 0.000 1.096 135 A CA -0.454 51.534 52.037 -0.082 0.000 0.822 135 A CB 0.375 19.279 19.000 -0.159 0.000 1.088 135 A HN 0.947 nan 8.150 nan 0.000 0.495 136 A N 0.047 122.778 122.820 -0.147 0.000 2.538 136 A HA 0.548 4.865 4.320 -0.004 0.000 0.276 136 A C -0.443 177.056 177.584 -0.141 0.000 0.908 136 A CA 0.343 52.319 52.037 -0.102 0.000 1.042 136 A CB 0.057 19.035 19.000 -0.037 0.000 1.218 136 A HN 0.760 nan 8.150 nan 0.000 0.517 137 D N -2.750 117.516 120.400 -0.223 0.000 2.803 137 D HA 0.406 5.044 4.640 -0.004 0.000 0.218 137 D C 1.060 177.210 176.300 -0.250 0.000 1.245 137 D CA 0.102 53.961 54.000 -0.234 0.000 0.821 137 D CB 1.526 42.133 40.800 -0.322 0.000 1.626 137 D HN -0.150 nan 8.370 nan 0.000 0.487 138 T N 0.831 115.260 114.554 -0.209 0.000 2.699 138 T HA -0.154 4.193 4.350 -0.004 0.000 0.268 138 T C 1.699 176.245 174.700 -0.256 0.000 1.036 138 T CA 1.829 63.806 62.100 -0.204 0.000 1.147 138 T CB -0.146 68.616 68.868 -0.176 0.000 0.862 138 T HN 0.497 nan 8.240 nan 0.000 0.446 139 A N 0.700 123.363 122.820 -0.261 0.000 2.066 139 A HA 0.391 4.709 4.320 -0.004 0.000 0.218 139 A C 2.408 179.739 177.584 -0.423 0.000 1.157 139 A CA 1.372 53.235 52.037 -0.290 0.000 0.670 139 A CB -0.568 18.471 19.000 0.064 0.000 0.804 139 A HN 0.493 nan 8.150 nan 0.000 0.453 140 A N -1.110 121.407 122.820 -0.505 0.000 2.132 140 A HA 0.043 4.360 4.320 -0.004 0.000 0.213 140 A C 1.972 179.262 177.584 -0.491 0.000 1.154 140 A CA 0.938 52.554 52.037 -0.702 0.000 0.753 140 A CB -0.204 18.112 19.000 -1.140 0.000 0.826 140 A HN 0.598 nan 8.150 nan 0.000 0.469 141 Q N -0.538 119.037 119.800 -0.376 0.000 2.204 141 Q HA 0.029 4.367 4.340 -0.004 0.000 0.198 141 Q C 1.678 177.499 176.000 -0.299 0.000 0.946 141 Q CA 0.551 56.180 55.803 -0.289 0.000 0.859 141 Q CB -0.101 28.515 28.738 -0.204 0.000 0.946 141 Q HN 0.519 nan 8.270 nan 0.000 0.474 142 I N 1.023 121.386 120.570 -0.345 0.000 2.300 142 I HA -0.284 3.884 4.170 -0.004 0.000 0.252 142 I C 1.944 177.820 176.117 -0.402 0.000 1.119 142 I CA 1.612 62.683 61.300 -0.382 0.000 1.384 142 I CB -1.121 36.539 38.000 -0.567 0.000 1.062 142 I HN 0.255 nan 8.210 nan 0.000 0.426 143 T N -0.138 114.128 114.554 -0.479 0.000 2.735 143 T HA -0.166 4.182 4.350 -0.004 0.000 0.256 143 T C 1.828 176.137 174.700 -0.652 0.000 1.042 143 T CA 0.933 62.712 62.100 -0.535 0.000 1.147 143 T CB -0.252 68.277 68.868 -0.564 0.000 0.865 143 T HN 0.326 nan 8.240 nan 0.000 0.421 144 Q N 1.255 120.700 119.800 -0.592 0.000 2.065 144 Q HA -0.286 4.052 4.340 -0.004 0.000 0.213 144 Q C 2.542 178.372 176.000 -0.282 0.000 1.012 144 Q CA 1.948 57.447 55.803 -0.507 0.000 0.876 144 Q CB -0.172 28.408 28.738 -0.263 0.000 0.954 144 Q HN 0.479 nan 8.270 nan 0.000 0.413 145 R N 0.523 120.929 120.500 -0.157 0.000 2.148 145 R HA -0.090 4.248 4.340 -0.004 0.000 0.223 145 R C 2.050 178.354 176.300 0.007 0.000 1.088 145 R CA 1.498 57.577 56.100 -0.035 0.000 0.985 145 R CB -0.615 29.668 30.300 -0.028 0.000 0.880 145 R HN 0.220 nan 8.270 nan 0.000 0.451 146 K N 0.398 120.780 120.400 -0.030 0.000 2.160 146 K HA -0.155 4.162 4.320 -0.004 0.000 0.206 146 K C 1.204 177.944 176.600 0.233 0.000 1.047 146 K CA 1.671 58.002 56.287 0.074 0.000 0.930 146 K CB -0.122 32.414 32.500 0.060 0.000 0.720 146 K HN 0.233 nan 8.250 nan 0.000 0.450 147 W N 1.693 122.912 121.300 -0.136 0.000 2.658 147 W HA 0.044 4.700 4.660 -0.007 0.000 0.263 147 W C 1.823 178.338 176.519 -0.006 0.000 1.274 147 W CA 0.134 57.392 57.345 -0.145 0.000 1.343 147 W CB -0.157 29.060 29.460 -0.405 0.000 1.106 147 W HN 0.153 nan 8.180 nan 0.000 0.615 148 E N 0.071 120.418 120.200 0.244 0.000 2.072 148 E HA -0.077 4.270 4.350 -0.004 0.000 0.190 148 E C 2.223 178.906 176.600 0.138 0.000 0.982 148 E CA 1.323 57.852 56.400 0.214 0.000 0.803 148 E CB -0.738 29.064 29.700 0.171 0.000 0.755 148 E HN 0.167 nan 8.360 nan 0.000 0.453 149 A N 1.256 124.140 122.820 0.107 0.000 2.121 149 A HA 0.061 4.378 4.320 -0.004 0.000 0.218 149 A C 2.174 179.795 177.584 0.062 0.000 1.154 149 A CA 1.450 53.530 52.037 0.072 0.000 0.679 149 A CB -0.167 18.867 19.000 0.056 0.000 0.795 149 A HN 0.227 nan 8.150 nan 0.000 0.458 150 A N -2.211 120.653 122.820 0.073 0.000 2.303 150 A HA 0.369 4.686 4.320 -0.004 0.000 0.217 150 A C 1.085 178.689 177.584 0.034 0.000 1.205 150 A CA 0.177 52.233 52.037 0.032 0.000 0.875 150 A CB 0.082 19.077 19.000 -0.009 0.000 0.910 150 A HN 0.251 nan 8.150 nan 0.000 0.501 151 R N -1.423 119.126 120.500 0.082 0.000 3.770 151 R HA -0.162 4.175 4.340 -0.004 0.000 0.305 151 R C 1.005 177.371 176.300 0.110 0.000 1.184 151 R CA 0.856 57.016 56.100 0.099 0.000 0.823 151 R CB -2.905 27.431 30.300 0.059 0.000 1.285 151 R HN 0.393 nan 8.270 nan 0.000 0.499 152 V N -0.020 119.960 119.914 0.111 0.000 2.380 152 V HA -0.355 3.762 4.120 -0.004 0.000 0.251 152 V C 2.693 178.957 176.094 0.284 0.000 1.063 152 V CA 2.498 64.837 62.300 0.066 0.000 1.055 152 V CB -0.580 31.127 31.823 -0.193 0.000 0.657 152 V HN 0.612 nan 8.190 nan 0.000 0.455 153 A N -0.561 122.563 122.820 0.506 0.000 1.958 153 A HA -0.319 3.999 4.320 -0.004 0.000 0.221 153 A C 2.204 179.854 177.584 0.109 0.000 1.178 153 A CA 2.325 54.576 52.037 0.356 0.000 0.642 153 A CB -0.474 18.654 19.000 0.213 0.000 0.816 153 A HN 0.670 nan 8.150 nan 0.000 0.453 154 E N -0.734 119.525 120.200 0.098 0.000 2.112 154 E HA 0.035 4.383 4.350 -0.004 0.000 0.190 154 E C 2.396 179.023 176.600 0.045 0.000 0.979 154 E CA 0.636 57.064 56.400 0.047 0.000 0.814 154 E CB -0.252 29.472 29.700 0.040 0.000 0.762 154 E HN 0.622 nan 8.360 nan 0.000 0.460 155 A N 2.006 124.854 122.820 0.047 0.000 1.865 155 A HA -0.225 4.092 4.320 -0.004 0.000 0.217 155 A C 2.064 179.683 177.584 0.058 0.000 1.191 155 A CA 1.335 53.390 52.037 0.030 0.000 0.623 155 A CB -0.415 18.574 19.000 -0.017 0.000 0.826 155 A HN 0.046 nan 8.150 nan 0.000 0.444 156 R N -0.578 119.964 120.500 0.070 0.000 2.103 156 R HA -0.172 4.165 4.340 -0.004 0.000 0.242 156 R C 2.315 178.689 176.300 0.124 0.000 1.142 156 R CA 1.790 57.951 56.100 0.101 0.000 0.960 156 R CB -0.814 29.572 30.300 0.143 0.000 0.858 156 R HN 0.705 nan 8.270 nan 0.000 0.439 157 R N 0.522 121.058 120.500 0.059 0.000 2.092 157 R HA -0.047 4.291 4.340 -0.004 0.000 0.231 157 R C 2.127 178.456 176.300 0.047 0.000 1.119 157 R CA 1.394 57.512 56.100 0.030 0.000 0.970 157 R CB -0.206 30.087 30.300 -0.012 0.000 0.864 157 R HN 0.223 nan 8.270 nan 0.000 0.440 158 A N -0.033 122.824 122.820 0.062 0.000 1.972 158 A HA -0.215 4.103 4.320 -0.004 0.000 0.219 158 A C 1.936 179.580 177.584 0.100 0.000 1.169 158 A CA 1.296 53.370 52.037 0.063 0.000 0.635 158 A CB -0.711 18.324 19.000 0.058 0.000 0.810 158 A HN 0.638 nan 8.150 nan 0.000 0.446 159 Y N 0.303 120.616 120.300 0.022 0.000 2.153 159 Y HA -0.049 4.498 4.550 -0.005 0.000 0.289 159 Y C 1.895 177.845 175.900 0.083 0.000 1.127 159 Y CA 1.732 59.860 58.100 0.047 0.000 1.131 159 Y CB -0.381 38.091 38.460 0.020 0.000 0.995 159 Y HN 0.175 nan 8.280 nan 0.000 0.505 160 L N 0.263 121.474 121.223 -0.019 0.000 2.046 160 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 160 L C 2.257 179.066 176.870 -0.102 0.000 1.077 160 L CA 1.827 56.613 54.840 -0.090 0.000 0.747 160 L CB -0.503 41.602 42.059 0.077 0.000 0.896 160 L HN 0.285 nan 8.230 nan 0.000 0.432 161 E N -0.479 119.689 120.200 -0.053 0.000 2.285 161 E HA -0.041 4.307 4.350 -0.004 0.000 0.194 161 E C 1.777 178.346 176.600 -0.053 0.000 0.997 161 E CA 0.647 57.021 56.400 -0.043 0.000 0.845 161 E CB 0.117 29.803 29.700 -0.024 0.000 0.782 161 E HN 0.563 nan 8.360 nan 0.000 0.491 162 G N 0.783 109.544 108.800 -0.066 0.000 2.529 162 G HA2 0.031 3.988 3.960 -0.004 0.000 0.220 162 G HA3 0.031 3.988 3.960 -0.004 0.000 0.220 162 G C 1.251 176.124 174.900 -0.044 0.000 1.976 162 G CA -0.356 44.721 45.100 -0.039 0.000 0.789 162 G HN -0.013 nan 8.290 nan 0.000 0.695 163 L N 0.236 121.448 121.223 -0.018 0.000 2.156 163 L HA -0.033 4.304 4.340 -0.004 0.000 0.208 163 L C 2.952 179.870 176.870 0.081 0.000 1.095 163 L CA 0.405 55.325 54.840 0.133 0.000 0.770 163 L CB -0.285 41.955 42.059 0.301 0.000 0.914 163 L HN 0.463 nan 8.230 nan 0.000 0.439 164 c N -0.413 117.947 118.600 -0.400 0.000 2.413 164 c HA -0.170 4.398 4.570 -0.004 0.000 0.277 164 c C 2.775 176.866 174.090 0.001 0.000 1.228 164 c CA 1.071 57.200 56.329 -0.332 0.000 1.731 164 c CB -0.428 41.697 42.510 -0.642 0.000 2.042 164 c HN 0.357 nan 8.230 nan 0.000 0.468 165 V N 0.592 120.478 119.914 -0.047 0.000 2.307 165 V HA -0.181 3.937 4.120 -0.004 0.000 0.245 165 V C 2.388 178.467 176.094 -0.026 0.000 1.045 165 V CA 2.357 64.650 62.300 -0.011 0.000 1.024 165 V CB -0.821 30.983 31.823 -0.032 0.000 0.651 165 V HN 0.597 nan 8.190 nan 0.000 0.449 166 E N -1.048 119.122 120.200 -0.051 0.000 2.058 166 E HA -0.274 4.073 4.350 -0.004 0.000 0.194 166 E C 2.046 178.501 176.600 -0.241 0.000 0.997 166 E CA 1.964 58.274 56.400 -0.150 0.000 0.801 166 E CB -0.246 29.343 29.700 -0.184 0.000 0.746 166 E HN 0.704 nan 8.360 nan 0.000 0.450 167 W N 0.724 121.912 121.300 -0.187 0.000 2.381 167 W HA -0.128 4.529 4.660 -0.005 0.000 0.301 167 W C 2.223 178.416 176.519 -0.542 0.000 1.205 167 W CA 0.308 57.411 57.345 -0.403 0.000 1.285 167 W CB -0.483 28.846 29.460 -0.218 0.000 1.133 167 W HN 0.131 nan 8.180 nan 0.000 0.521 168 L N 1.229 122.489 121.223 0.063 0.000 2.043 168 L HA -0.207 4.130 4.340 -0.004 0.000 0.212 168 L C 2.264 179.108 176.870 -0.043 0.000 1.075 168 L CA 1.941 56.848 54.840 0.113 0.000 0.752 168 L CB -0.830 41.316 42.059 0.146 0.000 0.891 168 L HN -0.038 nan 8.230 nan 0.000 0.432 169 R N -0.814 119.617 120.500 -0.114 0.000 2.075 169 R HA -0.162 4.175 4.340 -0.004 0.000 0.232 169 R C 2.454 178.631 176.300 -0.204 0.000 1.126 169 R CA 1.549 57.555 56.100 -0.157 0.000 0.963 169 R CB -0.407 29.803 30.300 -0.151 0.000 0.858 169 R HN 0.413 nan 8.270 nan 0.000 0.435 170 R N 0.084 120.404 120.500 -0.300 0.000 2.092 170 R HA -0.156 4.181 4.340 -0.004 0.000 0.231 170 R C 1.735 177.926 176.300 -0.182 0.000 1.119 170 R CA 1.444 57.350 56.100 -0.324 0.000 0.970 170 R CB -0.165 29.806 30.300 -0.548 0.000 0.864 170 R HN 0.160 nan 8.270 nan 0.000 0.440 171 Y N 0.817 121.083 120.300 -0.057 0.000 2.133 171 Y HA -0.132 4.416 4.550 -0.005 0.000 0.287 171 Y C 2.179 177.825 175.900 -0.423 0.000 1.134 171 Y CA 0.870 58.869 58.100 -0.170 0.000 1.133 171 Y CB -0.792 37.561 38.460 -0.178 0.000 0.987 171 Y HN 0.003 nan 8.280 nan 0.000 0.502 172 L N -0.247 120.860 121.223 -0.193 0.000 2.043 172 L HA -0.266 4.071 4.340 -0.004 0.000 0.212 172 L C 2.484 179.204 176.870 -0.249 0.000 1.075 172 L CA 1.895 56.568 54.840 -0.278 0.000 0.752 172 L CB -0.386 41.516 42.059 -0.263 0.000 0.891 172 L HN 0.193 nan 8.230 nan 0.000 0.432 173 E N 0.310 120.399 120.200 -0.184 0.000 2.046 173 E HA -0.157 4.190 4.350 -0.004 0.000 0.190 173 E C 1.856 178.391 176.600 -0.108 0.000 0.982 173 E CA 1.143 57.460 56.400 -0.138 0.000 0.800 173 E CB -0.024 29.605 29.700 -0.119 0.000 0.756 173 E HN 0.295 nan 8.360 nan 0.000 0.449 174 N N -0.420 118.234 118.700 -0.077 0.000 2.149 174 N HA -0.077 4.660 4.740 -0.004 0.000 0.188 174 N C 1.050 176.553 175.510 -0.012 0.000 1.019 174 N CA 1.511 54.569 53.050 0.012 0.000 0.857 174 N CB -0.281 38.294 38.487 0.146 0.000 0.997 174 N HN 0.227 nan 8.380 nan 0.000 0.426 175 G N 0.175 108.822 108.800 -0.254 0.000 3.936 175 G HA2 0.067 4.024 3.960 -0.004 0.000 0.296 175 G HA3 0.067 4.024 3.960 -0.004 0.000 0.296 175 G C 0.952 175.653 174.900 -0.333 0.000 1.121 175 G CA -0.342 44.496 45.100 -0.437 0.000 0.899 175 G HN 0.343 nan 8.290 nan 0.000 0.542 176 K N 0.250 120.539 120.400 -0.186 0.000 2.103 176 K HA -0.076 4.241 4.320 -0.004 0.000 0.207 176 K C 1.334 177.892 176.600 -0.070 0.000 1.048 176 K CA 1.171 57.383 56.287 -0.126 0.000 0.930 176 K CB -0.062 32.385 32.500 -0.089 0.000 0.716 176 K HN 0.290 nan 8.250 nan 0.000 0.444 177 E N 0.704 120.876 120.200 -0.046 0.000 2.515 177 E HA -0.076 4.271 4.350 -0.004 0.000 0.201 177 E C 0.679 177.274 176.600 -0.008 0.000 1.071 177 E CA 1.305 57.699 56.400 -0.010 0.000 0.880 177 E CB 0.101 29.807 29.700 0.009 0.000 0.828 177 E HN 0.720 nan 8.360 nan 0.000 0.540 178 T N -3.700 110.831 114.554 -0.040 0.000 3.236 178 T HA 0.118 4.465 4.350 -0.004 0.000 0.265 178 T C 1.721 176.378 174.700 -0.072 0.000 0.912 178 T CA -0.416 61.650 62.100 -0.055 0.000 0.946 178 T CB -0.280 68.560 68.868 -0.047 0.000 1.241 178 T HN -0.012 nan 8.240 nan 0.000 0.513 179 L N 0.928 122.095 121.223 -0.093 0.000 2.240 179 L HA 0.146 4.483 4.340 -0.004 0.000 0.211 179 L C 2.696 179.662 176.870 0.159 0.000 1.106 179 L CA 0.951 55.791 54.840 -0.000 0.000 0.793 179 L CB -0.434 41.514 42.059 -0.185 0.000 0.927 179 L HN 0.274 nan 8.230 nan 0.000 0.446 180 Q N -0.229 119.625 119.800 0.090 0.000 2.402 180 Q HA 0.043 4.380 4.340 -0.004 0.000 0.206 180 Q C 0.845 176.938 176.000 0.155 0.000 0.919 180 Q CA 0.083 55.982 55.803 0.159 0.000 0.923 180 Q CB 0.470 29.238 28.738 0.049 0.000 1.048 180 Q HN 0.355 nan 8.270 nan 0.000 0.515 181 R N 1.030 121.607 120.500 0.128 0.000 2.308 181 R HA 0.449 4.787 4.340 -0.004 0.000 0.305 181 R C -1.173 175.263 176.300 0.226 0.000 1.053 181 R CA -0.015 56.165 56.100 0.134 0.000 0.957 181 R CB 0.846 31.197 30.300 0.085 0.000 1.022 181 R HN -0.046 nan 8.270 nan 0.000 0.461 182 A N 4.337 127.291 122.820 0.224 0.000 2.287 182 A HA 0.294 4.611 4.320 -0.004 0.000 0.317 182 A C -1.329 176.439 177.584 0.307 0.000 1.220 182 A CA -0.881 51.341 52.037 0.309 0.000 0.835 182 A CB 0.945 20.069 19.000 0.206 0.000 1.180 182 A HN 0.736 nan 8.150 nan 0.000 0.500 183 D N 4.967 125.600 120.400 0.388 0.000 2.313 183 D HA 0.405 5.043 4.640 -0.004 0.000 0.239 183 D C -2.357 174.111 176.300 0.281 0.000 1.142 183 D CA -1.260 52.911 54.000 0.286 0.000 0.847 183 D CB 1.296 42.245 40.800 0.248 0.000 1.082 183 D HN 0.303 nan 8.370 nan 0.000 0.480 184 P HA 0.201 nan 4.420 nan 0.000 0.274 184 P C -2.634 174.692 177.300 0.043 0.000 1.237 184 P CA -1.451 61.705 63.100 0.093 0.000 0.793 184 P CB 0.012 31.781 31.700 0.115 0.000 0.977 185 P HA 0.213 nan 4.420 nan 0.000 0.280 185 P C -0.496 176.883 177.300 0.131 0.000 1.244 185 P CA -0.160 63.012 63.100 0.121 0.000 0.784 185 P CB 0.614 32.299 31.700 -0.024 0.000 0.913 186 K N 2.036 122.544 120.400 0.181 0.000 2.338 186 K HA 0.274 4.592 4.320 -0.004 0.000 0.290 186 K C 0.458 177.192 176.600 0.223 0.000 1.069 186 K CA -0.035 56.352 56.287 0.167 0.000 0.941 186 K CB 0.108 32.697 32.500 0.149 0.000 1.023 186 K HN 0.504 nan 8.250 nan 0.000 0.477 187 T N 0.791 115.462 114.554 0.195 0.000 2.856 187 T HA 0.421 4.769 4.350 -0.004 0.000 0.283 187 T C -0.501 174.364 174.700 0.275 0.000 1.008 187 T CA -0.974 61.252 62.100 0.209 0.000 0.997 187 T CB 1.343 70.278 68.868 0.112 0.000 0.992 187 T HN 0.723 nan 8.240 nan 0.000 0.454 188 H N -0.269 118.928 119.070 0.211 0.000 3.046 188 H HA 0.595 5.149 4.556 -0.004 0.000 0.361 188 H C -2.030 173.491 175.328 0.320 0.000 1.235 188 H CA -0.984 55.191 56.048 0.212 0.000 1.146 188 H CB 1.098 30.951 29.762 0.151 0.000 1.859 188 H HN 0.520 nan 8.280 nan 0.000 0.548 189 V N 2.100 122.215 119.914 0.334 0.000 2.427 189 V HA 0.360 4.477 4.120 -0.004 0.000 0.286 189 V C 0.511 176.904 176.094 0.499 0.000 1.034 189 V CA -0.364 62.172 62.300 0.392 0.000 0.893 189 V CB 1.406 33.523 31.823 0.490 0.000 0.982 189 V HN 0.915 nan 8.190 nan 0.000 0.452 190 T N 3.180 117.966 114.554 0.387 0.000 2.856 190 T HA 0.551 4.898 4.350 -0.004 0.000 0.283 190 T C -1.067 173.584 174.700 -0.082 0.000 1.008 190 T CA -0.466 61.790 62.100 0.260 0.000 0.997 190 T CB 0.914 70.000 68.868 0.364 0.000 0.992 190 T HN 0.899 nan 8.240 nan 0.000 0.454 191 H N 2.976 121.750 119.070 -0.493 0.000 2.489 191 H HA 0.569 5.122 4.556 -0.004 0.000 0.343 191 H C -0.881 173.953 175.328 -0.823 0.000 1.086 191 H CA -0.655 54.907 56.048 -0.810 0.000 1.198 191 H CB 0.649 29.521 29.762 -1.482 0.000 1.490 191 H HN 0.606 nan 8.280 nan 0.000 0.504 192 H N 4.646 123.440 119.070 -0.460 0.000 2.856 192 H HA 0.218 4.771 4.556 -0.005 0.000 0.355 192 H C -2.804 172.301 175.328 -0.372 0.000 1.079 192 H CA -2.000 53.904 56.048 -0.241 0.000 1.240 192 H CB 1.980 31.640 29.762 -0.170 0.000 1.701 192 H HN 0.607 nan 8.280 nan 0.000 0.527 193 P HA 0.082 nan 4.420 nan 0.000 0.286 193 P C 0.796 178.031 177.300 -0.108 0.000 1.269 193 P CA -0.342 62.690 63.100 -0.113 0.000 0.787 193 P CB 1.663 33.361 31.700 -0.004 0.000 0.920 194 V N 1.301 121.119 119.914 -0.160 0.000 2.685 194 V HA -0.036 4.081 4.120 -0.004 0.000 0.244 194 V C 1.299 177.309 176.094 -0.139 0.000 1.054 194 V CA 1.637 63.849 62.300 -0.147 0.000 1.076 194 V CB -0.375 31.342 31.823 -0.177 0.000 0.725 194 V HN 0.496 nan 8.190 nan 0.000 0.467 195 S N -1.701 113.896 115.700 -0.173 0.000 2.638 195 S HA 0.398 4.865 4.470 -0.004 0.000 0.256 195 S C 0.055 174.611 174.600 -0.074 0.000 1.089 195 S CA -0.169 57.937 58.200 -0.157 0.000 1.020 195 S CB 0.976 63.977 63.200 -0.332 0.000 1.252 195 S HN 0.540 nan 8.310 nan 0.000 0.542 196 D N 0.404 120.788 120.400 -0.027 0.000 4.641 196 D HA -0.160 4.477 4.640 -0.004 0.000 0.133 196 D C 0.375 176.696 176.300 0.036 0.000 0.732 196 D CA 1.549 55.560 54.000 0.019 0.000 1.054 196 D CB -1.254 39.576 40.800 0.050 0.000 0.615 196 D HN 0.832 nan 8.370 nan 0.000 0.586 197 H N 1.771 120.830 119.070 -0.017 0.000 2.542 197 H HA 0.571 5.124 4.556 -0.004 0.000 0.283 197 H C -0.248 175.056 175.328 -0.040 0.000 1.059 197 H CA 0.260 56.297 56.048 -0.018 0.000 1.162 197 H CB 0.358 30.113 29.762 -0.012 0.000 1.539 197 H HN 0.237 nan 8.280 nan 0.000 0.543 198 E N 0.783 120.775 120.200 -0.346 0.000 2.293 198 E HA 0.725 5.072 4.350 -0.004 0.000 0.270 198 E C -1.280 175.169 176.600 -0.252 0.000 0.879 198 E CA -1.058 55.159 56.400 -0.304 0.000 0.756 198 E CB 2.626 32.099 29.700 -0.378 0.000 1.208 198 E HN 0.427 nan 8.360 nan 0.000 0.428 199 A N 1.791 124.431 122.820 -0.299 0.000 2.486 199 A HA 0.582 4.900 4.320 -0.004 0.000 0.300 199 A C -0.714 176.573 177.584 -0.496 0.000 1.048 199 A CA -0.667 51.116 52.037 -0.423 0.000 0.696 199 A CB 1.848 20.523 19.000 -0.540 0.000 1.278 199 A HN 0.449 nan 8.150 nan 0.000 0.405 200 T N 2.057 116.317 114.554 -0.490 0.000 2.856 200 T HA 0.496 4.843 4.350 -0.004 0.000 0.292 200 T C -0.669 173.686 174.700 -0.574 0.000 0.980 200 T CA 0.093 61.927 62.100 -0.443 0.000 1.091 200 T CB 0.310 69.013 68.868 -0.275 0.000 0.936 200 T HN 0.336 nan 8.240 nan 0.000 0.503 201 L N 3.840 124.721 121.223 -0.571 0.000 2.294 201 L HA 0.472 4.810 4.340 -0.004 0.000 0.283 201 L C 0.220 176.981 176.870 -0.182 0.000 1.015 201 L CA -0.227 54.311 54.840 -0.503 0.000 0.831 201 L CB 1.082 42.657 42.059 -0.805 0.000 1.217 201 L HN 0.484 nan 8.230 nan 0.000 0.420 202 R N 2.738 123.247 120.500 0.015 0.000 2.294 202 R HA 0.478 4.815 4.340 -0.004 0.000 0.319 202 R C -0.999 175.437 176.300 0.227 0.000 0.984 202 R CA -0.354 55.791 56.100 0.076 0.000 0.861 202 R CB 1.096 31.272 30.300 -0.207 0.000 1.104 202 R HN 0.683 nan 8.270 nan 0.000 0.451 203 c N 6.836 125.586 118.600 0.249 0.000 2.255 203 c HA 0.517 5.085 4.570 -0.004 0.000 0.326 203 c C -0.945 173.096 174.090 -0.082 0.000 1.258 203 c CA -0.699 55.661 56.329 0.051 0.000 1.676 203 c CB -0.677 41.643 42.510 -0.316 0.000 2.314 203 c HN 0.887 nan 8.230 nan 0.000 0.509 204 W N 4.287 125.526 121.300 -0.101 0.000 2.496 204 W HA 0.621 5.278 4.660 -0.004 0.000 0.327 204 W C 0.000 176.532 176.519 0.021 0.000 1.086 204 W CA -0.367 56.950 57.345 -0.046 0.000 1.222 204 W CB 1.494 30.748 29.460 -0.344 0.000 1.304 204 W HN 0.903 nan 8.180 nan 0.000 0.547 205 A N 4.402 127.467 122.820 0.407 0.000 2.357 205 A HA 0.859 5.177 4.320 -0.004 0.000 0.295 205 A C -1.547 176.395 177.584 0.597 0.000 1.121 205 A CA -0.608 51.652 52.037 0.372 0.000 0.742 205 A CB 0.560 19.645 19.000 0.142 0.000 1.181 205 A HN 0.655 nan 8.150 nan 0.000 0.454 206 L N 1.559 123.077 121.223 0.491 0.000 2.431 206 L HA 0.732 5.069 4.340 -0.004 0.000 0.266 206 L C 1.053 178.063 176.870 0.234 0.000 0.978 206 L CA -0.190 54.860 54.840 0.351 0.000 0.822 206 L CB 2.239 44.468 42.059 0.285 0.000 1.310 206 L HN 1.322 nan 8.230 nan 0.000 0.409 207 G N 1.759 110.585 108.800 0.043 0.000 2.141 207 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.242 207 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.242 207 G C -0.079 174.856 174.900 0.059 0.000 0.982 207 G CA 0.321 45.432 45.100 0.018 0.000 0.662 207 G HN 0.596 nan 8.290 nan 0.000 0.527 208 F N -0.637 119.368 119.950 0.091 0.000 2.382 208 F HA 0.776 5.301 4.527 -0.005 0.000 0.331 208 F C -0.018 175.982 175.800 0.332 0.000 1.121 208 F CA -2.027 55.989 58.000 0.026 0.000 1.183 208 F CB 0.704 39.461 39.000 -0.406 0.000 1.207 208 F HN 0.173 nan 8.300 nan 0.000 0.555 209 Y N 3.413 123.997 120.300 0.472 0.000 2.401 209 Y HA 0.539 5.086 4.550 -0.004 0.000 0.330 209 Y C -2.996 173.236 175.900 0.555 0.000 1.071 209 Y CA -2.570 55.841 58.100 0.519 0.000 1.049 209 Y CB 2.285 40.942 38.460 0.329 0.000 1.239 209 Y HN 0.476 nan 8.280 nan 0.000 0.437 210 P HA 0.367 nan 4.420 nan 0.000 0.284 210 P C -0.195 177.130 177.300 0.041 0.000 1.292 210 P CA -0.051 62.743 63.100 -0.510 0.000 0.800 210 P CB 1.124 32.447 31.700 -0.627 0.000 1.188 211 A N -0.913 121.692 122.820 -0.357 0.000 2.015 211 A HA -0.113 4.204 4.320 -0.004 0.000 0.219 211 A C 1.061 178.614 177.584 -0.051 0.000 1.163 211 A CA 1.131 52.921 52.037 -0.412 0.000 0.646 211 A CB -1.289 16.991 19.000 -1.201 0.000 0.806 211 A HN 0.599 nan 8.150 nan 0.000 0.448 212 E N 0.103 120.218 120.200 -0.142 0.000 2.498 212 E HA 0.336 4.683 4.350 -0.004 0.000 0.252 212 E C -0.545 175.998 176.600 -0.096 0.000 1.025 212 E CA 0.474 56.796 56.400 -0.130 0.000 0.938 212 E CB -0.205 29.391 29.700 -0.174 0.000 0.947 212 E HN 0.423 nan 8.360 nan 0.000 0.478 213 I N 3.355 123.864 120.570 -0.102 0.000 2.842 213 I HA 0.309 4.477 4.170 -0.004 0.000 0.297 213 I C -1.372 174.658 176.117 -0.145 0.000 1.380 213 I CA -0.406 60.803 61.300 -0.152 0.000 1.018 213 I CB 2.268 40.012 38.000 -0.427 0.000 1.311 213 I HN 0.426 nan 8.210 nan 0.000 0.439 214 T N 7.219 121.693 114.554 -0.133 0.000 2.809 214 T HA 0.629 4.976 4.350 -0.004 0.000 0.284 214 T C -0.949 173.681 174.700 -0.116 0.000 0.992 214 T CA -0.341 61.696 62.100 -0.106 0.000 0.957 214 T CB 1.131 69.955 68.868 -0.073 0.000 0.942 214 T HN 0.212 nan 8.240 nan 0.000 0.439 215 L N 4.018 125.168 121.223 -0.123 0.000 2.349 215 L HA 0.673 5.010 4.340 -0.004 0.000 0.278 215 L C 0.334 177.117 176.870 -0.145 0.000 0.996 215 L CA -0.414 54.334 54.840 -0.154 0.000 0.825 215 L CB 1.884 43.840 42.059 -0.170 0.000 1.243 215 L HN 0.790 nan 8.230 nan 0.000 0.412 216 T N -1.950 112.496 114.554 -0.181 0.000 2.921 216 T HA 0.514 4.861 4.350 -0.004 0.000 0.297 216 T C -1.038 173.509 174.700 -0.256 0.000 1.013 216 T CA -0.697 61.318 62.100 -0.140 0.000 0.990 216 T CB 0.711 69.542 68.868 -0.061 0.000 1.023 216 T HN 0.312 nan 8.240 nan 0.000 0.447 217 W N 1.748 122.997 121.300 -0.084 0.000 2.315 217 W HA 0.508 5.165 4.660 -0.004 0.000 0.316 217 W C 0.571 177.027 176.519 -0.105 0.000 1.211 217 W CA -0.404 56.895 57.345 -0.076 0.000 1.201 217 W CB 1.103 30.575 29.460 0.020 0.000 1.184 217 W HN 0.551 nan 8.180 nan 0.000 0.544 218 Q N 2.946 122.839 119.800 0.154 0.000 2.323 218 Q HA 0.359 4.696 4.340 -0.004 0.000 0.271 218 Q C -0.839 175.186 176.000 0.042 0.000 1.048 218 Q CA -1.254 54.572 55.803 0.037 0.000 0.792 218 Q CB 2.887 31.558 28.738 -0.112 0.000 1.280 218 Q HN 0.444 nan 8.270 nan 0.000 0.441 219 R N 2.562 123.005 120.500 -0.096 0.000 2.343 219 R HA 0.211 4.548 4.340 -0.004 0.000 0.320 219 R C -0.549 175.648 176.300 -0.172 0.000 0.956 219 R CA 0.060 55.948 56.100 -0.353 0.000 0.836 219 R CB 0.593 30.465 30.300 -0.712 0.000 1.151 219 R HN 0.655 nan 8.270 nan 0.000 0.450 220 D N 2.798 123.124 120.400 -0.123 0.000 3.877 220 D HA -0.260 4.378 4.640 -0.004 0.000 0.210 220 D C 0.800 177.100 176.300 0.000 0.000 1.449 220 D CA 2.581 56.552 54.000 -0.049 0.000 2.322 220 D CB -1.084 39.681 40.800 -0.058 0.000 1.269 220 D HN 0.755 nan 8.370 nan 0.000 0.404 221 G N -0.672 108.129 108.800 0.002 0.000 3.732 221 G HA2 0.048 4.006 3.960 -0.004 0.000 0.165 221 G HA3 0.048 4.006 3.960 -0.004 0.000 0.165 221 G C -0.226 174.695 174.900 0.035 0.000 1.337 221 G CA -0.131 44.990 45.100 0.033 0.000 0.830 221 G HN 0.204 nan 8.290 nan 0.000 0.771 222 E N 1.883 122.091 120.200 0.013 0.000 2.313 222 E HA 0.211 4.558 4.350 -0.004 0.000 0.276 222 E C -0.957 175.661 176.600 0.030 0.000 1.031 222 E CA -0.314 56.098 56.400 0.020 0.000 0.857 222 E CB 1.210 30.916 29.700 0.011 0.000 1.040 222 E HN 0.121 nan 8.360 nan 0.000 0.408 223 D N 2.867 123.288 120.400 0.036 0.000 2.371 223 D HA -0.016 4.621 4.640 -0.004 0.000 0.256 223 D C 0.162 176.493 176.300 0.052 0.000 1.193 223 D CA 0.282 54.307 54.000 0.042 0.000 0.881 223 D CB 0.780 41.601 40.800 0.035 0.000 1.143 223 D HN 0.247 nan 8.370 nan 0.000 0.473 224 Q N 2.289 122.139 119.800 0.083 0.000 2.620 224 Q HA 0.033 4.370 4.340 -0.004 0.000 0.333 224 Q C 1.377 177.422 176.000 0.075 0.000 1.017 224 Q CA -0.099 55.757 55.803 0.089 0.000 0.962 224 Q CB -0.359 28.460 28.738 0.135 0.000 1.297 224 Q HN 0.508 nan 8.270 nan 0.000 0.419 225 T N -0.650 113.935 114.554 0.051 0.000 2.616 225 T HA -0.304 4.043 4.350 -0.004 0.000 0.261 225 T C 0.558 175.276 174.700 0.030 0.000 1.105 225 T CA 1.748 63.868 62.100 0.035 0.000 1.159 225 T CB -0.283 68.597 68.868 0.021 0.000 0.856 225 T HN 0.438 nan 8.240 nan 0.000 0.449 226 Q N 1.263 121.079 119.800 0.026 0.000 2.271 226 Q HA 0.623 4.960 4.340 -0.004 0.000 0.268 226 Q C -2.422 173.590 176.000 0.021 0.000 1.021 226 Q CA -0.812 55.003 55.803 0.020 0.000 0.802 226 Q CB 1.019 29.763 28.738 0.010 0.000 1.282 226 Q HN 0.188 nan 8.270 nan 0.000 0.431 227 D N 1.499 121.909 120.400 0.017 0.000 2.339 227 D HA 0.472 5.110 4.640 -0.004 0.000 0.241 227 D C -0.715 175.596 176.300 0.019 0.000 1.183 227 D CA 0.005 54.010 54.000 0.009 0.000 0.859 227 D CB 1.305 42.098 40.800 -0.010 0.000 1.067 227 D HN 0.465 nan 8.370 nan 0.000 0.484 228 T N 1.517 116.092 114.554 0.034 0.000 3.031 228 T HA 0.159 4.506 4.350 -0.004 0.000 0.305 228 T C -1.048 173.687 174.700 0.058 0.000 0.985 228 T CA -0.753 61.389 62.100 0.070 0.000 1.008 228 T CB 0.801 69.750 68.868 0.135 0.000 1.005 228 T HN 0.319 nan 8.240 nan 0.000 0.444 229 E N 4.058 124.305 120.200 0.078 0.000 2.257 229 E HA 0.435 4.782 4.350 -0.004 0.000 0.278 229 E C -1.111 175.502 176.600 0.021 0.000 1.049 229 E CA -0.457 55.984 56.400 0.070 0.000 0.876 229 E CB 0.585 30.381 29.700 0.161 0.000 1.035 229 E HN 0.465 nan 8.360 nan 0.000 0.419 230 L N 6.245 127.395 121.223 -0.122 0.000 2.404 230 L HA 0.303 4.640 4.340 -0.004 0.000 0.272 230 L C -1.044 175.589 176.870 -0.394 0.000 0.980 230 L CA -0.822 53.876 54.840 -0.237 0.000 0.836 230 L CB 1.671 43.653 42.059 -0.128 0.000 1.238 230 L HN 0.378 nan 8.230 nan 0.000 0.408 231 V N 1.353 120.845 119.914 -0.703 0.000 2.686 231 V HA 0.481 4.599 4.120 -0.004 0.000 0.295 231 V C 0.299 176.167 176.094 -0.377 0.000 1.057 231 V CA -0.745 61.164 62.300 -0.653 0.000 1.012 231 V CB 1.417 32.597 31.823 -1.072 0.000 1.006 231 V HN 0.901 nan 8.190 nan 0.000 0.477 232 E N 2.477 122.533 120.200 -0.240 0.000 2.417 232 E HA 0.085 4.433 4.350 -0.004 0.000 0.261 232 E C 0.003 176.547 176.600 -0.094 0.000 1.000 232 E CA -0.306 56.012 56.400 -0.138 0.000 0.919 232 E CB 0.506 30.149 29.700 -0.094 0.000 0.955 232 E HN 0.899 nan 8.360 nan 0.000 0.455 233 T N 5.467 119.997 114.554 -0.039 0.000 2.923 233 T HA -0.034 4.313 4.350 -0.004 0.000 0.304 233 T C 0.205 174.967 174.700 0.104 0.000 1.044 233 T CA 0.460 62.599 62.100 0.066 0.000 1.141 233 T CB 0.051 68.963 68.868 0.074 0.000 1.023 233 T HN 0.506 nan 8.240 nan 0.000 0.533 234 R N 2.493 123.108 120.500 0.193 0.000 2.725 234 R HA 0.567 4.905 4.340 -0.004 0.000 0.277 234 R C -3.327 173.120 176.300 0.245 0.000 0.987 234 R CA -2.506 53.710 56.100 0.194 0.000 0.901 234 R CB 1.424 31.790 30.300 0.110 0.000 1.207 234 R HN 0.269 nan 8.270 nan 0.000 0.463 235 P HA 0.061 nan 4.420 nan 0.000 0.275 235 P C -0.032 177.197 177.300 -0.118 0.000 1.227 235 P CA -0.101 62.914 63.100 -0.141 0.000 0.781 235 P CB 1.519 33.158 31.700 -0.102 0.000 0.906 236 A N 2.904 125.598 122.820 -0.210 0.000 2.016 236 A HA 0.286 4.603 4.320 -0.004 0.000 0.217 236 A C 1.678 179.203 177.584 -0.098 0.000 1.162 236 A CA 1.472 53.441 52.037 -0.112 0.000 0.662 236 A CB -1.218 17.710 19.000 -0.120 0.000 0.812 236 A HN 0.693 nan 8.150 nan 0.000 0.450 237 G N -0.112 108.602 108.800 -0.143 0.000 2.195 237 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.224 237 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.224 237 G C 0.221 175.064 174.900 -0.095 0.000 0.990 237 G CA 0.716 45.757 45.100 -0.099 0.000 0.639 237 G HN 0.802 nan 8.290 nan 0.000 0.514 238 D N -0.369 119.964 120.400 -0.112 0.000 2.463 238 D HA 0.354 4.991 4.640 -0.004 0.000 0.224 238 D C 1.245 177.481 176.300 -0.106 0.000 1.174 238 D CA -0.214 53.733 54.000 -0.088 0.000 0.829 238 D CB -0.160 40.600 40.800 -0.066 0.000 0.993 238 D HN 0.535 nan 8.370 nan 0.000 0.497 239 R N -1.274 119.130 120.500 -0.159 0.000 3.840 239 R HA -0.130 4.207 4.340 -0.004 0.000 0.464 239 R C -0.083 176.073 176.300 -0.240 0.000 0.986 239 R CA 1.330 57.328 56.100 -0.171 0.000 1.305 239 R CB -2.761 27.499 30.300 -0.066 0.000 1.950 239 R HN 0.536 nan 8.270 nan 0.000 0.526 240 T N -2.214 112.164 114.554 -0.294 0.000 2.944 240 T HA 0.738 5.085 4.350 -0.004 0.000 0.284 240 T C 0.012 174.342 174.700 -0.616 0.000 1.010 240 T CA -0.681 61.251 62.100 -0.280 0.000 1.025 240 T CB 1.435 70.227 68.868 -0.127 0.000 1.079 240 T HN 0.094 nan 8.240 nan 0.000 0.516 241 F N 0.086 119.783 119.950 -0.420 0.000 2.538 241 F HA 0.562 5.086 4.527 -0.004 0.000 0.325 241 F C 0.540 175.730 175.800 -1.016 0.000 1.066 241 F CA -0.950 56.653 58.000 -0.662 0.000 0.946 241 F CB 2.314 40.944 39.000 -0.616 0.000 1.199 241 F HN 0.518 nan 8.300 nan 0.000 0.473 242 Q N 1.904 121.590 119.800 -0.190 0.000 2.375 242 Q HA 0.610 4.947 4.340 -0.004 0.000 0.271 242 Q C -1.285 174.922 176.000 0.346 0.000 1.074 242 Q CA -1.231 54.653 55.803 0.135 0.000 0.808 242 Q CB 3.584 32.456 28.738 0.223 0.000 1.327 242 Q HN 0.529 nan 8.270 nan 0.000 0.441 243 K N 1.928 122.608 120.400 0.467 0.000 2.568 243 K HA 0.524 4.841 4.320 -0.004 0.000 0.273 243 K C -1.957 174.725 176.600 0.137 0.000 0.951 243 K CA -0.626 55.781 56.287 0.201 0.000 0.854 243 K CB 1.967 34.587 32.500 0.200 0.000 1.424 243 K HN 0.752 nan 8.250 nan 0.000 0.427 244 W N 0.887 122.086 121.300 -0.169 0.000 3.083 244 W HA 0.810 5.468 4.660 -0.004 0.000 0.333 244 W C -1.954 174.406 176.519 -0.266 0.000 1.217 244 W CA -1.103 56.006 57.345 -0.393 0.000 1.170 244 W CB 1.341 30.162 29.460 -1.064 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.557 245 A N 1.562 124.514 122.820 0.221 0.000 2.359 245 A HA 0.847 5.164 4.320 -0.004 0.000 0.303 245 A C -1.295 176.628 177.584 0.565 0.000 1.066 245 A CA -0.517 51.685 52.037 0.274 0.000 0.730 245 A CB 1.206 20.247 19.000 0.069 0.000 1.211 245 A HN 1.242 nan 8.150 nan 0.000 0.439 246 A N 1.425 124.550 122.820 0.508 0.000 2.374 246 A HA 0.868 5.186 4.320 -0.004 0.000 0.317 246 A C -0.407 177.188 177.584 0.018 0.000 1.094 246 A CA -0.256 51.946 52.037 0.274 0.000 0.765 246 A CB 1.449 20.530 19.000 0.136 0.000 1.268 246 A HN 2.163 nan 8.150 nan 0.000 0.438 247 V N -0.515 119.182 119.914 -0.361 0.000 2.841 247 V HA 0.761 4.879 4.120 -0.004 0.000 0.310 247 V C -0.586 175.238 176.094 -0.449 0.000 1.090 247 V CA -0.851 61.197 62.300 -0.421 0.000 0.930 247 V CB 1.343 32.792 31.823 -0.624 0.000 1.014 247 V HN 0.658 nan 8.190 nan 0.000 0.425 248 V N 4.824 124.550 119.914 -0.313 0.000 2.368 248 V HA 0.543 4.660 4.120 -0.004 0.000 0.266 248 V C 0.435 176.334 176.094 -0.325 0.000 1.045 248 V CA 0.008 62.127 62.300 -0.302 0.000 0.899 248 V CB 0.949 32.654 31.823 -0.197 0.000 1.006 248 V HN 1.037 nan 8.190 nan 0.000 0.470 249 V N 4.279 123.941 119.914 -0.420 0.000 2.994 249 V HA 0.789 4.906 4.120 -0.004 0.000 0.318 249 V C -2.642 173.318 176.094 -0.223 0.000 1.085 249 V CA -2.761 59.298 62.300 -0.400 0.000 0.998 249 V CB 1.898 33.262 31.823 -0.766 0.000 1.063 249 V HN 0.608 nan 8.190 nan 0.000 0.447 250 P HA 0.308 nan 4.420 nan 0.000 0.273 250 P C -0.669 176.625 177.300 -0.011 0.000 1.250 250 P CA -0.116 62.980 63.100 -0.007 0.000 0.793 250 P CB 0.512 32.254 31.700 0.069 0.000 1.011 251 S N -0.900 114.821 115.700 0.035 0.000 2.454 251 S HA 0.661 5.129 4.470 -0.004 0.000 0.306 251 S C 0.788 175.437 174.600 0.083 0.000 1.100 251 S CA -0.398 57.839 58.200 0.062 0.000 1.087 251 S CB 1.357 64.592 63.200 0.058 0.000 1.019 251 S HN 0.516 nan 8.310 nan 0.000 0.480 252 G N 0.958 109.812 108.800 0.090 0.000 2.586 252 G HA2 0.212 4.169 3.960 -0.004 0.000 0.199 252 G HA3 0.212 4.169 3.960 -0.004 0.000 0.199 252 G C 0.244 175.221 174.900 0.128 0.000 1.614 252 G CA 0.101 45.269 45.100 0.113 0.000 0.921 252 G HN 0.887 nan 8.290 nan 0.000 0.428 253 E N -0.576 119.711 120.200 0.145 0.000 3.146 253 E HA -0.272 4.076 4.350 -0.004 0.000 0.277 253 E C 1.554 178.323 176.600 0.282 0.000 1.003 253 E CA 0.845 57.357 56.400 0.187 0.000 0.861 253 E CB -0.636 29.170 29.700 0.176 0.000 1.436 253 E HN 0.579 nan 8.360 nan 0.000 0.455 254 E N 0.033 120.379 120.200 0.243 0.000 2.110 254 E HA -0.235 4.113 4.350 -0.004 0.000 0.193 254 E C 1.883 178.731 176.600 0.412 0.000 0.988 254 E CA 1.741 58.296 56.400 0.258 0.000 0.804 254 E CB -0.047 29.842 29.700 0.315 0.000 0.745 254 E HN 0.436 nan 8.360 nan 0.000 0.458 255 Q N 0.366 120.368 119.800 0.338 0.000 2.234 255 Q HA -0.089 4.248 4.340 -0.004 0.000 0.206 255 Q C 1.037 177.185 176.000 0.246 0.000 0.980 255 Q CA 1.117 57.083 55.803 0.272 0.000 0.869 255 Q CB -0.184 28.657 28.738 0.172 0.000 0.912 255 Q HN 0.041 nan 8.270 nan 0.000 0.436 256 R N 0.110 120.745 120.500 0.225 0.000 3.192 256 R HA 0.186 4.523 4.340 -0.004 0.000 0.264 256 R C -0.862 175.402 176.300 -0.062 0.000 1.464 256 R CA -0.074 56.069 56.100 0.072 0.000 1.309 256 R CB 0.059 30.348 30.300 -0.019 0.000 1.283 256 R HN 0.262 nan 8.270 nan 0.000 0.584 257 Y N -0.622 119.776 120.300 0.165 0.000 2.425 257 Y HA 0.224 4.771 4.550 -0.005 0.000 0.344 257 Y C 0.356 176.491 175.900 0.392 0.000 0.969 257 Y CA -0.817 57.419 58.100 0.226 0.000 1.052 257 Y CB 2.298 40.809 38.460 0.086 0.000 1.215 257 Y HN -0.050 nan 8.280 nan 0.000 0.451 258 T N -0.724 114.144 114.554 0.523 0.000 2.881 258 T HA 0.409 4.757 4.350 -0.004 0.000 0.290 258 T C -1.104 173.597 174.700 0.002 0.000 1.000 258 T CA -0.763 61.545 62.100 0.347 0.000 0.978 258 T CB 0.943 70.016 68.868 0.341 0.000 0.997 258 T HN 0.764 nan 8.240 nan 0.000 0.443 259 c N 4.559 122.983 118.600 -0.294 0.000 2.285 259 c HA 0.567 5.134 4.570 -0.004 0.000 0.335 259 c C -0.120 173.850 174.090 -0.200 0.000 1.267 259 c CA -0.334 55.546 56.329 -0.748 0.000 1.762 259 c CB -1.402 40.403 42.510 -1.175 0.000 2.365 259 c HN 1.043 nan 8.230 nan 0.000 0.527 260 H N 4.459 123.380 119.070 -0.247 0.000 2.511 260 H HA 0.556 5.110 4.556 -0.005 0.000 0.328 260 H C -0.096 175.143 175.328 -0.148 0.000 1.044 260 H CA -0.853 55.111 56.048 -0.140 0.000 1.212 260 H CB 1.464 31.179 29.762 -0.079 0.000 1.428 260 H HN 0.682 nan 8.280 nan 0.000 0.483 261 V N 1.514 121.428 119.914 -0.000 0.000 2.628 261 V HA 0.491 4.608 4.120 -0.004 0.000 0.306 261 V C -0.649 175.424 176.094 -0.035 0.000 1.045 261 V CA -0.814 61.453 62.300 -0.055 0.000 0.905 261 V CB 2.000 33.766 31.823 -0.094 0.000 0.997 261 V HN 0.798 nan 8.190 nan 0.000 0.436 262 Q N 3.681 123.453 119.800 -0.046 0.000 2.321 262 Q HA 0.607 4.944 4.340 -0.004 0.000 0.270 262 Q C -1.199 174.799 176.000 -0.004 0.000 1.032 262 Q CA -0.466 55.322 55.803 -0.026 0.000 0.784 262 Q CB 2.123 30.838 28.738 -0.038 0.000 1.264 262 Q HN 0.957 nan 8.270 nan 0.000 0.448 263 H N 1.213 120.223 119.070 -0.100 0.000 3.079 263 H HA 0.111 4.665 4.556 -0.004 0.000 0.356 263 H C -0.169 175.133 175.328 -0.043 0.000 1.221 263 H CA -0.270 55.718 56.048 -0.100 0.000 1.185 263 H CB 1.825 31.506 29.762 -0.134 0.000 1.882 263 H HN 0.774 nan 8.280 nan 0.000 0.543 264 E N 1.986 121.940 120.200 -0.411 0.000 2.219 264 E HA -0.125 4.222 4.350 -0.004 0.000 0.198 264 E C 1.586 178.213 176.600 0.044 0.000 0.998 264 E CA 1.221 57.518 56.400 -0.173 0.000 0.818 264 E CB 0.033 29.591 29.700 -0.237 0.000 0.741 264 E HN 0.719 nan 8.360 nan 0.000 0.477 265 G N 0.430 109.395 108.800 0.275 0.000 2.744 265 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.211 265 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.211 265 G C 0.564 175.561 174.900 0.162 0.000 1.143 265 G CA -0.018 45.238 45.100 0.261 0.000 0.788 265 G HN 0.026 nan 8.290 nan 0.000 0.534 266 L N 1.630 122.935 121.223 0.137 0.000 2.313 266 L HA 0.288 4.626 4.340 -0.004 0.000 0.273 266 L C -1.216 175.679 176.870 0.042 0.000 1.028 266 L CA -1.806 53.080 54.840 0.077 0.000 0.871 266 L CB 2.053 44.151 42.059 0.065 0.000 1.242 266 L HN -0.091 nan 8.230 nan 0.000 0.434 267 P HA -0.164 nan 4.420 nan 0.000 0.216 267 P C -0.217 177.087 177.300 0.007 0.000 1.150 267 P CA 1.322 64.433 63.100 0.019 0.000 0.843 267 P CB 0.045 31.758 31.700 0.021 0.000 0.787 268 K N 0.148 120.552 120.400 0.007 0.000 2.345 268 K HA 0.507 4.824 4.320 -0.004 0.000 0.255 268 K C -2.813 173.783 176.600 -0.007 0.000 0.934 268 K CA -2.609 53.675 56.287 -0.005 0.000 0.801 268 K CB 1.552 34.047 32.500 -0.009 0.000 1.137 268 K HN -0.137 nan 8.250 nan 0.000 0.424 269 P HA 0.065 nan 4.420 nan 0.000 0.269 269 P C -0.490 176.790 177.300 -0.033 0.000 1.215 269 P CA -0.306 62.780 63.100 -0.024 0.000 0.780 269 P CB 0.726 32.403 31.700 -0.038 0.000 0.898 270 L N 1.486 122.697 121.223 -0.021 0.000 2.379 270 L HA 0.470 4.807 4.340 -0.004 0.000 0.269 270 L C 0.843 177.703 176.870 -0.018 0.000 1.084 270 L CA -0.199 54.633 54.840 -0.013 0.000 0.802 270 L CB 1.282 43.345 42.059 0.007 0.000 1.175 270 L HN 0.500 nan 8.230 nan 0.000 0.448 271 T N 0.631 115.183 114.554 -0.003 0.000 2.949 271 T HA 0.676 5.024 4.350 -0.004 0.000 0.300 271 T C -0.806 173.956 174.700 0.103 0.000 0.988 271 T CA -0.753 61.396 62.100 0.080 0.000 0.993 271 T CB 0.787 69.621 68.868 -0.057 0.000 0.984 271 T HN 0.184 nan 8.240 nan 0.000 0.442 272 L N 2.445 123.733 121.223 0.109 0.000 2.334 272 L HA 0.767 5.104 4.340 -0.004 0.000 0.272 272 L C 0.568 177.547 176.870 0.182 0.000 1.020 272 L CA -1.018 53.889 54.840 0.111 0.000 0.812 272 L CB 1.459 43.567 42.059 0.082 0.000 1.264 272 L HN 0.572 nan 8.230 nan 0.000 0.439 273 R N -0.128 120.502 120.500 0.216 0.000 2.803 273 R HA 0.329 4.666 4.340 -0.004 0.000 0.276 273 R C -1.477 175.033 176.300 0.350 0.000 0.978 273 R CA -0.814 55.471 56.100 0.308 0.000 0.939 273 R CB 1.723 32.161 30.300 0.229 0.000 1.179 273 R HN 0.621 nan 8.270 nan 0.000 0.472 274 W N 2.528 123.985 121.300 0.262 0.000 2.264 274 W HA 0.015 4.673 4.660 -0.005 0.000 0.331 274 W C -0.642 175.961 176.519 0.140 0.000 1.364 274 W CA 0.163 57.635 57.345 0.211 0.000 1.253 274 W CB 0.476 30.063 29.460 0.212 0.000 1.215 274 W HN 0.456 nan 8.180 nan 0.000 0.561 275 E N 7.864 127.818 120.200 -0.410 0.000 2.255 275 E HA 0.225 4.572 4.350 -0.004 0.000 0.245 275 E C -1.552 174.577 176.600 -0.785 0.000 0.909 275 E CA -1.667 54.419 56.400 -0.522 0.000 0.747 275 E CB 0.655 30.245 29.700 -0.183 0.000 1.215 275 E HN 0.303 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.555 63.100 -0.909 0.000 0.800 276 P CB 0.000 31.141 31.700 -0.931 0.000 0.726