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 1wof_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSSGFRKMAF PSGKVEGCMV QVTCGTTTLN GLWLDDTVYC PRHVICTAED DATA SEQUENCE MLNPNYEDLL IRKSNHSFLV QAGNVQLRVI GHSMQNCLLR LKVDTSNPKT DATA SEQUENCE PKYKFVRIQP GQTFSVLACY NGSPSGVYQC AMRPNHTIKG SFLNGSCGSV DATA SEQUENCE GFNIDYDCVS FCYMHHMELP TGVHAGTDLE GKFYGPFVDR QTAQAAGTDT DATA SEQUENCE TITLNVLAWL YAAVINGDRW FLNRFTTTLN DFNLVAMKYN YEPLTQDHVD DATA SEQUENCE ILGPLSAQTG IAVLDMCAAL KELLQNGMNG RTILGSTILE DEFTPFDVVR DATA SEQUENCE QCSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 0 S N -1.052 114.642 115.700 -0.010 0.000 2.572 0 S HA 0.398 4.868 4.470 0.000 0.000 0.279 0 S C 1.729 176.330 174.600 0.002 0.000 1.341 0 S CA 0.725 58.920 58.200 -0.008 0.000 1.043 0 S CB 0.902 64.097 63.200 -0.008 0.000 0.887 0 S HN 1.684 nan 8.310 nan 0.000 0.516 1 S N 3.371 119.078 115.700 0.011 0.000 2.492 1 S HA 0.480 4.950 4.470 0.000 0.000 0.218 1 S C 1.113 175.731 174.600 0.030 0.000 1.016 1 S CA 0.439 58.650 58.200 0.018 0.000 0.916 1 S CB -0.807 62.407 63.200 0.024 0.000 0.791 1 S HN 1.906 nan 8.310 nan 0.000 0.513 2 G N 0.617 109.448 108.800 0.052 0.000 2.712 2 G HA2 0.105 4.066 3.960 0.000 0.000 0.683 2 G HA3 0.105 4.066 3.960 0.000 0.000 0.683 2 G C -1.128 173.868 174.900 0.161 0.000 1.320 2 G CA -0.474 44.669 45.100 0.072 0.000 0.847 2 G HN 0.762 nan 8.290 nan 0.000 0.553 3 F N 0.991 120.903 119.950 -0.063 0.000 2.689 3 F HA 0.727 5.254 4.527 0.000 0.000 0.332 3 F C -0.126 175.650 175.800 -0.040 0.000 1.209 3 F CA -0.857 57.083 58.000 -0.101 0.000 1.028 3 F CB 1.553 40.452 39.000 -0.169 0.000 1.291 3 F HN 0.607 nan 8.300 nan 0.000 0.500 4 R N 3.179 123.442 120.500 -0.395 0.000 2.807 4 R HA 0.339 4.679 4.340 0.000 0.000 0.276 4 R C -0.977 175.248 176.300 -0.125 0.000 0.979 4 R CA -1.178 54.825 56.100 -0.162 0.000 0.928 4 R CB 2.269 32.506 30.300 -0.105 0.000 1.191 4 R HN 0.627 nan 8.270 nan 0.000 0.471 5 K N 3.847 124.318 120.400 0.119 0.000 2.127 5 K HA 0.188 4.508 4.320 0.000 0.000 0.261 5 K C 0.040 176.601 176.600 -0.065 0.000 1.129 5 K CA -0.055 56.309 56.287 0.127 0.000 0.993 5 K CB 0.041 32.534 32.500 -0.012 0.000 1.410 5 K HN 0.474 nan 8.250 nan 0.000 0.380 6 M N 1.468 120.996 119.600 -0.119 0.000 2.478 6 M HA 0.608 5.088 4.480 0.000 0.000 0.327 6 M C -0.642 175.492 176.300 -0.277 0.000 1.187 6 M CA -0.642 54.549 55.300 -0.181 0.000 1.022 6 M CB 1.864 34.347 32.600 -0.196 0.000 1.629 6 M HN 0.306 nan 8.290 nan 0.000 0.461 7 A N 2.004 124.678 122.820 -0.242 0.000 2.269 7 A HA 0.831 5.151 4.320 0.000 0.000 0.327 7 A C -0.963 176.442 177.584 -0.298 0.000 1.112 7 A CA -0.772 51.094 52.037 -0.286 0.000 0.865 7 A CB 0.559 19.466 19.000 -0.155 0.000 1.227 7 A HN 0.797 nan 8.150 nan 0.000 0.498 8 F N 0.276 120.176 119.950 -0.083 0.000 2.410 8 F HA 0.386 4.913 4.527 0.000 0.000 0.334 8 F C -1.742 174.135 175.800 0.128 0.000 1.134 8 F CA -1.425 56.595 58.000 0.034 0.000 1.227 8 F CB 0.189 39.248 39.000 0.098 0.000 1.194 8 F HN 0.278 nan 8.300 nan 0.000 0.571 9 P HA 0.001 nan 4.420 nan 0.000 0.265 9 P C 0.099 177.573 177.300 0.290 0.000 1.193 9 P CA 0.246 63.474 63.100 0.215 0.000 0.765 9 P CB 0.642 32.434 31.700 0.155 0.000 0.823 10 S N 0.959 116.799 115.700 0.233 0.000 2.575 10 S HA 0.054 4.525 4.470 0.000 0.000 0.215 10 S C 2.059 176.684 174.600 0.041 0.000 0.966 10 S CA 0.375 58.696 58.200 0.203 0.000 0.911 10 S CB -0.815 62.523 63.200 0.230 0.000 0.780 10 S HN 0.493 nan 8.310 nan 0.000 0.514 11 G N 2.789 111.618 108.800 0.049 0.000 2.513 11 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 11 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 11 G C 1.467 176.354 174.900 -0.021 0.000 1.160 11 G CA 0.978 46.089 45.100 0.019 0.000 0.767 11 G HN 0.578 nan 8.290 nan 0.000 0.571 12 K N -0.285 120.084 120.400 -0.052 0.000 2.209 12 K HA 0.023 4.343 4.320 0.000 0.000 0.204 12 K C 2.449 178.983 176.600 -0.110 0.000 1.048 12 K CA 0.900 57.140 56.287 -0.079 0.000 0.940 12 K CB -0.028 32.416 32.500 -0.094 0.000 0.729 12 K HN 0.303 nan 8.250 nan 0.000 0.451 13 V N 1.132 120.925 119.914 -0.202 0.000 2.599 13 V HA -0.117 4.003 4.120 0.000 0.000 0.245 13 V C 1.742 177.807 176.094 -0.049 0.000 1.046 13 V CA 1.242 63.441 62.300 -0.169 0.000 1.065 13 V CB -0.227 31.312 31.823 -0.473 0.000 0.703 13 V HN 0.262 nan 8.190 nan 0.000 0.464 14 E N 1.113 121.295 120.200 -0.030 0.000 2.130 14 E HA -0.194 4.156 4.350 0.000 0.000 0.196 14 E C 2.164 178.780 176.600 0.027 0.000 0.998 14 E CA 1.388 57.799 56.400 0.018 0.000 0.806 14 E CB -0.427 29.292 29.700 0.032 0.000 0.738 14 E HN 0.626 nan 8.360 nan 0.000 0.459 15 G N -0.201 108.604 108.800 0.008 0.000 2.776 15 G HA2 -0.164 3.796 3.960 0.000 0.000 0.209 15 G HA3 -0.164 3.796 3.960 0.000 0.000 0.209 15 G C 1.118 176.021 174.900 0.004 0.000 1.145 15 G CA 0.351 45.455 45.100 0.007 0.000 0.791 15 G HN 0.279 nan 8.290 nan 0.000 0.530 16 C N 0.268 119.579 119.300 0.020 0.000 3.228 16 C HA 0.429 4.889 4.460 0.000 0.000 0.290 16 C C 0.575 175.631 174.990 0.111 0.000 1.301 16 C CA -0.818 58.221 59.018 0.036 0.000 1.703 16 C CB -0.543 27.181 27.740 -0.026 0.000 2.141 16 C HN 0.248 nan 8.230 nan 0.000 0.656 17 M N 2.508 122.161 119.600 0.089 0.000 2.200 17 M HA 0.423 4.903 4.480 0.000 0.000 0.355 17 M C -0.023 176.339 176.300 0.103 0.000 1.283 17 M CA 0.392 55.737 55.300 0.075 0.000 1.124 17 M CB 0.189 32.819 32.600 0.050 0.000 1.625 17 M HN 0.230 nan 8.290 nan 0.000 0.463 18 V N 1.293 121.245 119.914 0.062 0.000 3.167 18 V HA 0.663 4.783 4.120 0.000 0.000 0.310 18 V C -0.937 175.144 176.094 -0.021 0.000 1.207 18 V CA -1.067 61.243 62.300 0.016 0.000 1.059 18 V CB 2.121 33.911 31.823 -0.054 0.000 1.079 18 V HN 0.840 nan 8.190 nan 0.000 0.446 19 Q N 0.454 120.230 119.800 -0.041 0.000 2.282 19 Q HA 0.751 5.091 4.340 0.000 0.000 0.260 19 Q C -1.792 174.176 176.000 -0.054 0.000 0.964 19 Q CA -0.623 55.159 55.803 -0.034 0.000 0.880 19 Q CB 2.105 30.835 28.738 -0.014 0.000 1.286 19 Q HN 0.791 nan 8.270 nan 0.000 0.445 20 V N 3.191 123.077 119.914 -0.046 0.000 2.531 20 V HA 0.502 4.622 4.120 0.000 0.000 0.301 20 V C -0.568 175.523 176.094 -0.006 0.000 1.034 20 V CA -0.561 61.717 62.300 -0.036 0.000 0.865 20 V CB 2.052 33.840 31.823 -0.058 0.000 0.995 20 V HN 0.858 nan 8.190 nan 0.000 0.424 21 T N 3.252 117.815 114.554 0.015 0.000 2.876 21 T HA 0.559 4.910 4.350 0.000 0.000 0.289 21 T C -1.059 173.645 174.700 0.006 0.000 1.014 21 T CA -0.404 61.701 62.100 0.009 0.000 0.986 21 T CB 1.606 70.469 68.868 -0.008 0.000 1.021 21 T HN 0.808 nan 8.240 nan 0.000 0.458 22 C N 2.694 121.977 119.300 -0.028 0.000 2.642 22 C HA 0.754 5.214 4.460 0.000 0.000 0.344 22 C C 1.210 176.140 174.990 -0.100 0.000 1.110 22 C CA 0.957 59.898 59.018 -0.128 0.000 1.298 22 C CB -0.183 27.471 27.740 -0.144 0.000 1.827 22 C HN 1.301 nan 8.230 nan 0.000 0.467 23 G N 4.940 113.663 108.800 -0.128 0.000 2.596 23 G HA2 -0.270 3.690 3.960 0.000 0.000 0.304 23 G HA3 -0.270 3.690 3.960 0.000 0.000 0.304 23 G C 0.723 175.594 174.900 -0.048 0.000 1.189 23 G CA 1.330 46.380 45.100 -0.083 0.000 0.986 23 G HN 1.989 nan 8.290 nan 0.000 0.548 24 T N -1.692 112.846 114.554 -0.026 0.000 3.182 24 T HA 0.530 4.880 4.350 0.000 0.000 0.277 24 T C 0.625 175.329 174.700 0.007 0.000 1.013 24 T CA 1.158 63.252 62.100 -0.009 0.000 0.900 24 T CB -0.050 68.815 68.868 -0.004 0.000 1.098 24 T HN 1.712 nan 8.240 nan 0.000 0.543 25 T N 0.009 114.568 114.554 0.009 0.000 2.771 25 T HA 0.608 4.958 4.350 0.000 0.000 0.281 25 T C -0.577 174.136 174.700 0.021 0.000 0.982 25 T CA -0.465 61.653 62.100 0.030 0.000 0.978 25 T CB 1.526 70.425 68.868 0.051 0.000 0.930 25 T HN 0.063 nan 8.240 nan 0.000 0.447 26 T N 5.158 119.730 114.554 0.029 0.000 2.812 26 T HA 0.670 5.020 4.350 0.000 0.000 0.282 26 T C -0.579 174.136 174.700 0.024 0.000 0.990 26 T CA -0.623 61.489 62.100 0.021 0.000 0.960 26 T CB 0.860 69.744 68.868 0.026 0.000 0.948 26 T HN 0.791 nan 8.240 nan 0.000 0.438 27 L N 1.186 122.404 121.223 -0.008 0.000 2.332 27 L HA 0.742 5.082 4.340 0.000 0.000 0.242 27 L C -0.543 176.297 176.870 -0.051 0.000 1.127 27 L CA -1.206 53.618 54.840 -0.027 0.000 0.948 27 L CB 0.574 42.587 42.059 -0.077 0.000 1.553 27 L HN 0.272 nan 8.230 nan 0.000 0.419 28 N N -0.324 118.330 118.700 -0.077 0.000 2.508 28 N HA 0.663 5.404 4.740 0.000 0.000 0.285 28 N C -0.511 174.937 175.510 -0.103 0.000 1.144 28 N CA 0.081 53.085 53.050 -0.077 0.000 0.978 28 N CB 1.755 40.195 38.487 -0.078 0.000 1.180 28 N HN 0.977 nan 8.380 nan 0.000 0.484 29 G N 0.019 108.774 108.800 -0.076 0.000 2.574 29 G HA2 0.526 4.486 3.960 0.000 0.000 0.299 29 G HA3 0.526 4.486 3.960 0.000 0.000 0.299 29 G C -1.495 173.383 174.900 -0.036 0.000 1.298 29 G CA -0.429 44.625 45.100 -0.077 0.000 0.952 29 G HN 0.370 nan 8.290 nan 0.000 0.477 30 L N 1.176 122.385 121.223 -0.024 0.000 2.280 30 L HA 0.657 4.998 4.340 0.000 0.000 0.287 30 L C -1.287 175.662 176.870 0.131 0.000 1.023 30 L CA -1.050 53.767 54.840 -0.038 0.000 0.819 30 L CB 1.061 42.967 42.059 -0.256 0.000 1.212 30 L HN 0.562 nan 8.230 nan 0.000 0.420 31 W N 8.034 129.285 121.300 -0.083 0.000 2.311 31 W HA 0.570 5.231 4.660 0.000 0.000 0.317 31 W C -1.770 174.713 176.519 -0.060 0.000 1.065 31 W CA -1.320 55.996 57.345 -0.049 0.000 1.364 31 W CB 0.537 29.971 29.460 -0.044 0.000 1.233 31 W HN 0.356 nan 8.180 nan 0.000 0.409 32 L N 8.209 129.482 121.223 0.083 0.000 2.349 32 L HA 0.292 4.632 4.340 0.000 0.000 0.278 32 L C 0.491 177.349 176.870 -0.021 0.000 0.996 32 L CA -0.838 53.925 54.840 -0.128 0.000 0.825 32 L CB 1.633 43.514 42.059 -0.298 0.000 1.243 32 L HN 0.414 nan 8.230 nan 0.000 0.412 33 D N 1.867 122.191 120.400 -0.126 0.000 3.771 33 D HA -0.277 4.363 4.640 0.000 0.000 0.145 33 D C 0.426 176.762 176.300 0.060 0.000 0.892 33 D CA 2.060 56.038 54.000 -0.035 0.000 1.080 33 D CB -0.289 40.558 40.800 0.078 0.000 0.498 33 D HN 0.940 nan 8.370 nan 0.000 0.499 34 D N 0.834 121.322 120.400 0.147 0.000 2.525 34 D HA 0.141 4.782 4.640 0.000 0.000 0.229 34 D C -0.376 176.031 176.300 0.178 0.000 1.202 34 D CA 0.124 54.258 54.000 0.224 0.000 0.828 34 D CB -0.035 40.843 40.800 0.130 0.000 1.008 34 D HN 0.154 nan 8.370 nan 0.000 0.493 35 T N -0.402 114.268 114.554 0.193 0.000 2.876 35 T HA 0.486 4.837 4.350 0.000 0.000 0.289 35 T C -0.560 174.166 174.700 0.043 0.000 1.014 35 T CA -0.624 61.482 62.100 0.010 0.000 0.986 35 T CB 2.605 71.390 68.868 -0.138 0.000 1.021 35 T HN -0.128 nan 8.240 nan 0.000 0.458 36 V N 3.243 123.051 119.914 -0.177 0.000 2.444 36 V HA 0.446 4.566 4.120 0.000 0.000 0.294 36 V C -1.361 174.556 176.094 -0.295 0.000 1.022 36 V CA -0.916 61.309 62.300 -0.125 0.000 0.850 36 V CB 0.919 32.637 31.823 -0.175 0.000 0.992 36 V HN 0.807 nan 8.190 nan 0.000 0.426 37 Y N 3.859 124.089 120.300 -0.118 0.000 2.330 37 Y HA 0.705 5.255 4.550 0.000 0.000 0.336 37 Y C 0.470 176.243 175.900 -0.212 0.000 1.036 37 Y CA -0.648 57.350 58.100 -0.170 0.000 1.125 37 Y CB 1.695 40.034 38.460 -0.202 0.000 1.194 37 Y HN 0.872 nan 8.280 nan 0.000 0.469 38 C N 1.745 120.979 119.300 -0.109 0.000 3.311 38 C HA 0.671 5.131 4.460 0.000 0.000 0.325 38 C C -3.107 171.718 174.990 -0.276 0.000 1.352 38 C CA -2.800 56.096 59.018 -0.204 0.000 1.308 38 C CB 1.782 29.402 27.740 -0.200 0.000 1.619 38 C HN 0.535 nan 8.230 nan 0.000 0.469 39 P HA 0.211 nan 4.420 nan 0.000 0.264 39 P C 0.806 177.863 177.300 -0.406 0.000 1.193 39 P CA 0.141 62.885 63.100 -0.594 0.000 0.763 39 P CB 0.451 31.552 31.700 -0.998 0.000 0.810 40 R N 4.647 125.008 120.500 -0.231 0.000 2.193 40 R HA -0.176 4.164 4.340 0.000 0.000 0.229 40 R C 1.585 177.883 176.300 -0.003 0.000 1.110 40 R CA 1.331 57.339 56.100 -0.154 0.000 0.988 40 R CB -0.978 29.168 30.300 -0.256 0.000 0.871 40 R HN 0.613 nan 8.270 nan 0.000 0.458 41 H N 0.143 119.239 119.070 0.043 0.000 2.567 41 H HA 0.013 4.569 4.556 0.000 0.000 0.276 41 H C 1.624 177.046 175.328 0.157 0.000 1.016 41 H CA 0.796 56.993 56.048 0.250 0.000 1.186 41 H CB -0.077 29.814 29.762 0.215 0.000 1.351 41 H HN 0.169 nan 8.280 nan 0.000 0.605 42 V N 2.457 122.322 119.914 -0.081 0.000 2.720 42 V HA -0.183 3.937 4.120 0.000 0.000 0.256 42 V C 2.278 178.428 176.094 0.094 0.000 1.082 42 V CA 1.436 63.726 62.300 -0.017 0.000 1.101 42 V CB -0.650 31.142 31.823 -0.052 0.000 0.693 42 V HN 0.637 nan 8.190 nan 0.000 0.479 43 I N -2.452 118.214 120.570 0.161 0.000 3.684 43 I HA 0.168 4.338 4.170 0.000 0.000 0.304 43 I C 0.895 177.067 176.117 0.091 0.000 1.278 43 I CA -0.312 61.062 61.300 0.124 0.000 1.272 43 I CB -0.911 37.199 38.000 0.184 0.000 1.029 43 I HN 0.130 nan 8.210 nan 0.000 0.458 44 C N 2.520 121.902 119.300 0.137 0.000 2.605 44 C HA 0.484 4.944 4.460 0.000 0.000 0.404 44 C C 1.307 176.321 174.990 0.041 0.000 1.284 44 C CA -0.119 58.945 59.018 0.075 0.000 2.199 44 C CB 0.662 28.476 27.740 0.122 0.000 2.647 44 C HN 0.620 nan 8.230 nan 0.000 0.604 45 T N -0.394 114.162 114.554 0.004 0.000 2.948 45 T HA 0.557 4.907 4.350 0.000 0.000 0.285 45 T C 0.957 175.657 174.700 0.001 0.000 1.019 45 T CA -0.060 62.039 62.100 -0.001 0.000 1.013 45 T CB 1.405 70.262 68.868 -0.018 0.000 1.117 45 T HN 0.769 nan 8.240 nan 0.000 0.533 46 A N 0.376 123.197 122.820 0.002 0.000 2.084 46 A HA -0.092 4.229 4.320 0.000 0.000 0.221 46 A C 1.786 179.366 177.584 -0.007 0.000 1.161 46 A CA 1.775 53.813 52.037 0.002 0.000 0.653 46 A CB -0.955 18.047 19.000 0.003 0.000 0.802 46 A HN 0.896 nan 8.150 nan 0.000 0.457 47 E N 0.121 120.313 120.200 -0.015 0.000 2.478 47 E HA 0.026 4.376 4.350 0.000 0.000 0.194 47 E C 0.475 177.056 176.600 -0.033 0.000 1.045 47 E CA 0.655 57.042 56.400 -0.021 0.000 0.868 47 E CB 0.098 29.785 29.700 -0.022 0.000 0.885 47 E HN 0.571 nan 8.360 nan 0.000 0.505 48 D N -0.140 120.236 120.400 -0.039 0.000 2.369 48 D HA 0.085 4.725 4.640 0.000 0.000 0.211 48 D C 1.288 177.548 176.300 -0.066 0.000 1.077 48 D CA 0.085 54.043 54.000 -0.070 0.000 0.842 48 D CB 0.253 40.995 40.800 -0.096 0.000 0.947 48 D HN 0.169 nan 8.370 nan 0.000 0.509 49 M N 0.159 119.741 119.600 -0.030 0.000 2.296 49 M HA -0.071 4.409 4.480 0.000 0.000 0.265 49 M C 1.983 178.274 176.300 -0.015 0.000 1.064 49 M CA 0.846 56.137 55.300 -0.014 0.000 1.109 49 M CB -0.190 32.407 32.600 -0.005 0.000 1.396 49 M HN 0.088 nan 8.290 nan 0.000 0.430 50 L N 0.162 121.371 121.223 -0.023 0.000 2.102 50 L HA 0.077 4.417 4.340 0.000 0.000 0.202 50 L C 1.102 177.959 176.870 -0.021 0.000 1.076 50 L CA 1.648 56.478 54.840 -0.017 0.000 0.761 50 L CB -0.141 41.909 42.059 -0.015 0.000 0.921 50 L HN 0.314 nan 8.230 nan 0.000 0.444 51 N N 0.223 118.899 118.700 -0.039 0.000 2.672 51 N HA 0.221 4.961 4.740 0.000 0.000 0.295 51 N C -2.607 172.850 175.510 -0.087 0.000 1.924 51 N CA -1.107 51.917 53.050 -0.043 0.000 0.851 51 N CB 0.669 39.138 38.487 -0.031 0.000 1.281 51 N HN 0.135 nan 8.380 nan 0.000 0.494 52 P HA 0.074 nan 4.420 nan 0.000 0.276 52 P C -1.177 175.931 177.300 -0.320 0.000 1.230 52 P CA -0.157 62.752 63.100 -0.319 0.000 0.776 52 P CB 0.941 32.291 31.700 -0.583 0.000 0.888 53 N N 2.697 121.243 118.700 -0.257 0.000 2.707 53 N HA 0.075 4.815 4.740 0.000 0.000 0.235 53 N C 0.596 176.029 175.510 -0.128 0.000 1.028 53 N CA -0.421 52.557 53.050 -0.121 0.000 0.906 53 N CB 0.155 38.613 38.487 -0.049 0.000 1.131 53 N HN 0.253 nan 8.380 nan 0.000 0.509 54 Y N 1.598 121.925 120.300 0.045 0.000 2.256 54 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 54 Y C 2.082 178.013 175.900 0.051 0.000 1.155 54 Y CA 1.113 59.246 58.100 0.056 0.000 1.203 54 Y CB 0.228 38.729 38.460 0.069 0.000 0.980 54 Y HN 0.521 nan 8.280 nan 0.000 0.530 55 E N 0.277 120.579 120.200 0.171 0.000 2.051 55 E HA -0.218 4.132 4.350 0.000 0.000 0.192 55 E C 1.709 178.355 176.600 0.077 0.000 0.991 55 E CA 1.682 58.149 56.400 0.111 0.000 0.799 55 E CB -0.218 29.529 29.700 0.079 0.000 0.748 55 E HN 0.416 nan 8.360 nan 0.000 0.449 56 D N -1.047 119.380 120.400 0.045 0.000 2.149 56 D HA -0.051 4.589 4.640 0.000 0.000 0.201 56 D C 1.768 178.078 176.300 0.016 0.000 0.972 56 D CA 0.691 54.703 54.000 0.020 0.000 0.835 56 D CB 0.091 40.889 40.800 -0.004 0.000 0.966 56 D HN 0.135 nan 8.370 nan 0.000 0.476 57 L N -0.174 121.055 121.223 0.010 0.000 2.072 57 L HA -0.075 4.265 4.340 0.000 0.000 0.205 57 L C 2.221 179.124 176.870 0.054 0.000 1.079 57 L CA 0.382 55.226 54.840 0.007 0.000 0.752 57 L CB -0.302 41.742 42.059 -0.025 0.000 0.906 57 L HN 0.192 nan 8.230 nan 0.000 0.436 58 L N -0.102 121.190 121.223 0.115 0.000 2.109 58 L HA -0.146 4.194 4.340 0.000 0.000 0.207 58 L C 2.239 179.192 176.870 0.139 0.000 1.086 58 L CA 1.424 56.360 54.840 0.160 0.000 0.760 58 L CB -0.356 41.828 42.059 0.209 0.000 0.910 58 L HN 0.097 nan 8.230 nan 0.000 0.437 59 I N -0.312 120.320 120.570 0.103 0.000 2.567 59 I HA -0.236 3.935 4.170 0.000 0.000 0.257 59 I C 2.142 178.292 176.117 0.055 0.000 1.184 59 I CA 1.312 62.664 61.300 0.087 0.000 1.451 59 I CB -0.328 37.706 38.000 0.056 0.000 1.089 59 I HN 0.224 nan 8.210 nan 0.000 0.441 60 R N 0.202 120.717 120.500 0.025 0.000 2.310 60 R HA 0.102 4.442 4.340 0.000 0.000 0.202 60 R C 0.065 176.327 176.300 -0.063 0.000 0.933 60 R CA 0.102 56.193 56.100 -0.016 0.000 1.054 60 R CB 0.035 30.319 30.300 -0.027 0.000 0.985 60 R HN 0.097 nan 8.270 nan 0.000 0.489 61 K N 0.665 121.029 120.400 -0.061 0.000 2.166 61 K HA 0.338 4.658 4.320 0.000 0.000 0.245 61 K C 0.163 176.644 176.600 -0.199 0.000 0.967 61 K CA -0.382 55.787 56.287 -0.196 0.000 0.863 61 K CB 1.950 34.307 32.500 -0.239 0.000 1.107 61 K HN -0.014 nan 8.250 nan 0.000 0.436 62 S N -0.326 115.147 115.700 -0.379 0.000 2.806 62 S HA 0.361 4.831 4.470 0.000 0.000 0.315 62 S C 0.631 175.007 174.600 -0.374 0.000 1.127 62 S CA -0.710 57.282 58.200 -0.347 0.000 0.918 62 S CB 1.025 63.853 63.200 -0.619 0.000 1.240 62 S HN 0.427 nan 8.310 nan 0.000 0.552 63 N N 1.552 120.185 118.700 -0.111 0.000 2.188 63 N HA -0.112 4.628 4.740 0.000 0.000 0.184 63 N C 1.475 177.032 175.510 0.079 0.000 1.018 63 N CA 1.650 54.757 53.050 0.094 0.000 0.858 63 N CB -0.806 37.805 38.487 0.207 0.000 0.989 63 N HN 0.837 nan 8.380 nan 0.000 0.426 64 H N -0.891 118.181 119.070 0.004 0.000 2.563 64 H HA 0.269 4.825 4.556 0.000 0.000 0.272 64 H C 0.961 176.218 175.328 -0.119 0.000 1.005 64 H CA 0.325 56.353 56.048 -0.034 0.000 1.171 64 H CB -0.311 29.431 29.762 -0.034 0.000 1.351 64 H HN 0.004 nan 8.280 nan 0.000 0.602 65 S N 0.186 115.647 115.700 -0.399 0.000 2.489 65 S HA 0.077 4.547 4.470 0.000 0.000 0.228 65 S C 0.041 174.239 174.600 -0.671 0.000 0.995 65 S CA 0.082 57.935 58.200 -0.578 0.000 0.934 65 S CB -0.142 62.553 63.200 -0.842 0.000 0.771 65 S HN 0.188 nan 8.310 nan 0.000 0.522 66 F N 1.486 121.350 119.950 -0.144 0.000 2.427 66 F HA 0.554 5.081 4.527 0.000 0.000 0.346 66 F C -0.334 175.412 175.800 -0.090 0.000 1.120 66 F CA -1.322 56.606 58.000 -0.120 0.000 1.033 66 F CB 1.059 39.974 39.000 -0.142 0.000 1.126 66 F HN -0.083 nan 8.300 nan 0.000 0.462 67 L N 5.377 126.640 121.223 0.066 0.000 2.294 67 L HA 0.687 5.027 4.340 0.000 0.000 0.283 67 L C -1.184 175.679 176.870 -0.011 0.000 1.015 67 L CA -0.579 54.268 54.840 0.011 0.000 0.831 67 L CB 1.019 43.071 42.059 -0.013 0.000 1.217 67 L HN 0.356 nan 8.230 nan 0.000 0.420 68 V N 5.460 125.340 119.914 -0.056 0.000 2.398 68 V HA 0.554 4.674 4.120 0.000 0.000 0.286 68 V C -0.329 175.676 176.094 -0.149 0.000 1.026 68 V CA -0.500 61.725 62.300 -0.124 0.000 0.868 68 V CB 1.477 33.177 31.823 -0.206 0.000 0.982 68 V HN 0.790 nan 8.190 nan 0.000 0.443 69 Q N 3.039 122.758 119.800 -0.135 0.000 2.323 69 Q HA 0.749 5.089 4.340 0.000 0.000 0.271 69 Q C -0.711 175.219 176.000 -0.116 0.000 1.048 69 Q CA -0.659 55.074 55.803 -0.117 0.000 0.792 69 Q CB 2.677 31.379 28.738 -0.059 0.000 1.280 69 Q HN 0.836 nan 8.270 nan 0.000 0.441 70 A N 2.108 124.855 122.820 -0.122 0.000 2.322 70 A HA 0.737 5.057 4.320 0.000 0.000 0.327 70 A C 0.756 178.348 177.584 0.013 0.000 1.394 70 A CA 0.394 52.406 52.037 -0.043 0.000 0.921 70 A CB -0.108 18.865 19.000 -0.045 0.000 1.153 70 A HN 0.961 nan 8.150 nan 0.000 0.523 71 G N 3.280 112.097 108.800 0.028 0.000 2.561 71 G HA2 -0.380 3.580 3.960 0.000 0.000 0.289 71 G HA3 -0.380 3.580 3.960 0.000 0.000 0.289 71 G C 0.524 175.433 174.900 0.015 0.000 1.169 71 G CA 0.948 46.068 45.100 0.033 0.000 0.980 71 G HN 1.893 nan 8.290 nan 0.000 0.550 72 N N -0.287 118.422 118.700 0.016 0.000 2.251 72 N HA 0.430 5.170 4.740 0.000 0.000 0.217 72 N C -0.161 175.348 175.510 -0.001 0.000 1.124 72 N CA 0.546 53.600 53.050 0.007 0.000 0.843 72 N CB 0.992 39.487 38.487 0.012 0.000 1.024 72 N HN 0.629 nan 8.380 nan 0.000 0.501 73 V N 0.879 120.788 119.914 -0.008 0.000 2.417 73 V HA 0.263 4.383 4.120 0.000 0.000 0.291 73 V C -0.100 175.960 176.094 -0.057 0.000 1.024 73 V CA -0.907 61.381 62.300 -0.020 0.000 0.861 73 V CB 1.543 33.365 31.823 -0.002 0.000 0.985 73 V HN 0.348 nan 8.190 nan 0.000 0.436 74 Q N 3.409 123.176 119.800 -0.054 0.000 2.286 74 Q HA 0.409 4.749 4.340 0.000 0.000 0.257 74 Q C -1.581 174.357 176.000 -0.104 0.000 0.941 74 Q CA -0.652 55.105 55.803 -0.076 0.000 0.912 74 Q CB 1.205 29.914 28.738 -0.049 0.000 1.192 74 Q HN 0.531 nan 8.270 nan 0.000 0.410 75 L N 4.455 125.580 121.223 -0.164 0.000 2.287 75 L HA 0.395 4.735 4.340 0.000 0.000 0.287 75 L C 0.107 176.899 176.870 -0.131 0.000 1.022 75 L CA 0.045 54.763 54.840 -0.204 0.000 0.814 75 L CB 1.358 43.165 42.059 -0.420 0.000 1.217 75 L HN 0.588 nan 8.230 nan 0.000 0.420 76 R N 2.939 123.393 120.500 -0.077 0.000 2.370 76 R HA 0.342 4.683 4.340 0.000 0.000 0.309 76 R C -1.021 175.262 176.300 -0.030 0.000 1.059 76 R CA -0.425 55.654 56.100 -0.034 0.000 0.981 76 R CB 0.592 30.885 30.300 -0.012 0.000 0.972 76 R HN 0.413 nan 8.270 nan 0.000 0.437 77 V N 8.016 127.928 119.914 -0.003 0.000 2.455 77 V HA 0.074 4.194 4.120 0.000 0.000 0.273 77 V C 1.256 177.378 176.094 0.047 0.000 1.045 77 V CA -0.054 62.250 62.300 0.007 0.000 0.976 77 V CB 0.980 32.827 31.823 0.039 0.000 0.993 77 V HN 0.803 nan 8.190 nan 0.000 0.475 78 I N 1.680 122.269 120.570 0.033 0.000 4.025 78 I HA 0.715 4.885 4.170 0.000 0.000 0.336 78 I C 0.644 176.795 176.117 0.055 0.000 1.390 78 I CA -0.009 61.321 61.300 0.049 0.000 1.099 78 I CB 0.512 38.530 38.000 0.029 0.000 1.049 78 I HN 0.621 nan 8.210 nan 0.000 0.394 79 G N 1.565 110.402 108.800 0.061 0.000 2.519 79 G HA2 0.494 4.454 3.960 0.000 0.000 0.292 79 G HA3 0.494 4.454 3.960 0.000 0.000 0.292 79 G C -1.727 173.205 174.900 0.053 0.000 1.507 79 G CA -0.501 44.627 45.100 0.047 0.000 0.806 79 G HN 0.475 nan 8.290 nan 0.000 0.523 80 H N -1.636 117.375 119.070 -0.097 0.000 3.046 80 H HA 0.853 5.410 4.556 0.000 0.000 0.363 80 H C -0.904 174.350 175.328 -0.123 0.000 1.203 80 H CA -0.519 55.422 56.048 -0.179 0.000 1.169 80 H CB 1.627 31.241 29.762 -0.246 0.000 1.851 80 H HN 1.364 nan 8.280 nan 0.000 0.546 81 S N 2.513 118.125 115.700 -0.148 0.000 2.552 81 S HA 0.434 4.905 4.470 0.000 0.000 0.272 81 S C -0.914 173.639 174.600 -0.078 0.000 1.150 81 S CA -1.059 57.062 58.200 -0.132 0.000 0.849 81 S CB 2.234 65.356 63.200 -0.130 0.000 1.113 81 S HN 0.804 nan 8.310 nan 0.000 0.458 82 M N 2.423 122.001 119.600 -0.037 0.000 2.238 82 M HA 0.489 4.969 4.480 0.000 0.000 0.350 82 M C -0.901 175.384 176.300 -0.024 0.000 1.138 82 M CA -0.232 55.052 55.300 -0.027 0.000 1.040 82 M CB 1.498 34.105 32.600 0.013 0.000 1.639 82 M HN 0.906 nan 8.290 nan 0.000 0.451 83 Q N 5.363 125.147 119.800 -0.027 0.000 2.347 83 Q HA 0.307 4.648 4.340 0.000 0.000 0.265 83 Q C -0.475 175.508 176.000 -0.029 0.000 1.024 83 Q CA -0.521 55.275 55.803 -0.012 0.000 0.731 83 Q CB 0.778 29.526 28.738 0.018 0.000 1.245 83 Q HN 1.066 nan 8.270 nan 0.000 0.472 84 N N 1.587 120.271 118.700 -0.027 0.000 1.241 84 N HA -0.289 4.451 4.740 0.000 0.000 0.135 84 N C 0.089 175.561 175.510 -0.064 0.000 0.723 84 N CA 1.928 54.955 53.050 -0.038 0.000 0.950 84 N CB -1.265 37.190 38.487 -0.054 0.000 1.215 84 N HN 0.730 nan 8.380 nan 0.000 0.520 85 C N 1.761 121.009 119.300 -0.087 0.000 2.625 85 C HA 0.457 4.917 4.460 0.000 0.000 0.285 85 C C 0.997 175.953 174.990 -0.056 0.000 1.279 85 C CA -0.370 58.587 59.018 -0.102 0.000 1.698 85 C CB -1.734 25.947 27.740 -0.097 0.000 1.821 85 C HN 0.164 nan 8.230 nan 0.000 0.600 86 L N -0.008 121.173 121.223 -0.070 0.000 2.303 86 L HA 0.634 4.975 4.340 0.000 0.000 0.266 86 L C -0.442 176.374 176.870 -0.090 0.000 1.011 86 L CA -0.655 54.143 54.840 -0.070 0.000 0.818 86 L CB 1.337 43.374 42.059 -0.037 0.000 1.326 86 L HN -0.036 nan 8.230 nan 0.000 0.435 87 L N 1.419 122.564 121.223 -0.129 0.000 2.346 87 L HA 0.554 4.894 4.340 0.000 0.000 0.274 87 L C -0.512 176.216 176.870 -0.236 0.000 1.007 87 L CA -0.669 54.066 54.840 -0.176 0.000 0.818 87 L CB 1.876 43.791 42.059 -0.240 0.000 1.284 87 L HN 0.516 nan 8.230 nan 0.000 0.424 88 R N 4.368 124.710 120.500 -0.264 0.000 2.310 88 R HA 0.504 4.844 4.340 0.000 0.000 0.316 88 R C -1.251 174.847 176.300 -0.337 0.000 1.004 88 R CA -0.608 55.257 56.100 -0.393 0.000 0.900 88 R CB 1.264 31.365 30.300 -0.331 0.000 1.152 88 R HN 0.493 nan 8.270 nan 0.000 0.513 89 L N 4.244 125.246 121.223 -0.370 0.000 2.264 89 L HA 0.366 4.706 4.340 0.000 0.000 0.289 89 L C 0.170 176.914 176.870 -0.210 0.000 1.044 89 L CA -0.894 53.768 54.840 -0.297 0.000 0.807 89 L CB 0.828 42.675 42.059 -0.354 0.000 1.192 89 L HN 0.186 nan 8.230 nan 0.000 0.425 90 K N 3.908 124.228 120.400 -0.133 0.000 2.276 90 K HA 0.442 4.762 4.320 0.000 0.000 0.283 90 K C -0.204 176.365 176.600 -0.051 0.000 1.044 90 K CA -0.358 55.885 56.287 -0.074 0.000 0.944 90 K CB 1.979 34.453 32.500 -0.044 0.000 1.012 90 K HN 0.436 nan 8.250 nan 0.000 0.472 91 V N -1.329 118.569 119.914 -0.025 0.000 2.994 91 V HA 0.303 4.423 4.120 0.000 0.000 0.318 91 V C 0.892 177.000 176.094 0.024 0.000 1.085 91 V CA -0.833 61.447 62.300 -0.034 0.000 0.998 91 V CB 1.671 33.422 31.823 -0.121 0.000 1.063 91 V HN 0.748 nan 8.190 nan 0.000 0.447 92 D N -0.251 120.158 120.400 0.015 0.000 2.336 92 D HA 0.056 4.697 4.640 0.000 0.000 0.229 92 D C 0.491 176.835 176.300 0.073 0.000 1.061 92 D CA 0.531 54.554 54.000 0.037 0.000 0.875 92 D CB 0.489 41.301 40.800 0.021 0.000 0.904 92 D HN 0.673 nan 8.370 nan 0.000 0.525 93 T N -0.875 113.755 114.554 0.127 0.000 2.956 93 T HA 0.344 4.695 4.350 0.000 0.000 0.312 93 T C -1.469 173.449 174.700 0.363 0.000 1.151 93 T CA -0.603 61.618 62.100 0.202 0.000 1.024 93 T CB 1.842 70.832 68.868 0.203 0.000 1.140 93 T HN -0.029 nan 8.240 nan 0.000 0.473 94 S N 2.834 118.677 115.700 0.237 0.000 2.586 94 S HA 0.399 4.870 4.470 0.000 0.000 0.274 94 S C 0.000 174.553 174.600 -0.079 0.000 1.281 94 S CA -0.577 57.704 58.200 0.135 0.000 1.035 94 S CB 0.379 63.598 63.200 0.032 0.000 0.962 94 S HN 0.717 nan 8.310 nan 0.000 0.512 95 N N 4.401 122.727 118.700 -0.623 0.000 2.402 95 N HA 0.276 5.017 4.740 0.000 0.000 0.252 95 N C -1.393 173.787 175.510 -0.550 0.000 1.118 95 N CA -2.140 50.163 53.050 -1.246 0.000 0.945 95 N CB 1.187 38.419 38.487 -2.091 0.000 1.147 95 N HN 0.382 nan 8.380 nan 0.000 0.495 96 P HA -0.096 nan 4.420 nan 0.000 0.226 96 P C 0.064 177.267 177.300 -0.161 0.000 1.153 96 P CA 1.066 64.060 63.100 -0.177 0.000 0.777 96 P CB 0.350 31.990 31.700 -0.100 0.000 0.794 97 K N -0.548 119.720 120.400 -0.220 0.000 2.404 97 K HA 0.109 4.430 4.320 0.000 0.000 0.194 97 K C 0.338 176.856 176.600 -0.137 0.000 1.023 97 K CA 0.055 56.255 56.287 -0.146 0.000 1.094 97 K CB -0.209 32.217 32.500 -0.124 0.000 0.841 97 K HN 0.047 nan 8.250 nan 0.000 0.523 98 T N 4.647 119.093 114.554 -0.179 0.000 2.829 98 T HA 0.043 4.393 4.350 0.000 0.000 0.293 98 T C -1.837 172.867 174.700 0.006 0.000 0.970 98 T CA -0.762 61.277 62.100 -0.102 0.000 1.168 98 T CB 0.493 69.303 68.868 -0.096 0.000 0.911 98 T HN 0.188 nan 8.240 nan 0.000 0.535 99 P HA 0.355 nan 4.420 nan 0.000 0.281 99 P C -0.656 176.743 177.300 0.166 0.000 1.281 99 P CA -0.930 62.214 63.100 0.074 0.000 0.811 99 P CB 0.860 32.583 31.700 0.038 0.000 1.154 100 K N 0.820 121.270 120.400 0.083 0.000 2.401 100 K HA 0.218 4.539 4.320 0.000 0.000 0.278 100 K C 0.175 176.837 176.600 0.102 0.000 1.018 100 K CA 0.401 56.709 56.287 0.035 0.000 0.981 100 K CB -0.464 32.026 32.500 -0.016 0.000 0.933 100 K HN 0.642 nan 8.250 nan 0.000 0.477 101 Y N -1.402 118.877 120.300 -0.034 0.000 2.705 101 Y HA 0.624 5.175 4.550 0.000 0.000 0.332 101 Y C -1.077 174.797 175.900 -0.043 0.000 1.221 101 Y CA -1.418 56.667 58.100 -0.025 0.000 1.059 101 Y CB 1.556 40.098 38.460 0.136 0.000 1.298 101 Y HN 0.568 nan 8.280 nan 0.000 0.459 102 K N 0.851 121.359 120.400 0.179 0.000 2.575 102 K HA 0.537 4.857 4.320 0.000 0.000 0.279 102 K C -2.276 174.575 176.600 0.418 0.000 0.969 102 K CA -0.790 55.535 56.287 0.063 0.000 0.868 102 K CB 2.107 34.596 32.500 -0.019 0.000 1.457 102 K HN 0.736 nan 8.250 nan 0.000 0.426 103 F N 2.075 122.131 119.950 0.175 0.000 2.404 103 F HA 0.416 4.943 4.527 0.000 0.000 0.354 103 F C 0.169 176.018 175.800 0.082 0.000 1.122 103 F CA -1.194 56.893 58.000 0.144 0.000 1.080 103 F CB 2.182 41.230 39.000 0.080 0.000 1.131 103 F HN 0.357 nan 8.300 nan 0.000 0.471 104 V N 2.189 122.260 119.914 0.263 0.000 2.735 104 V HA 0.590 4.710 4.120 0.000 0.000 0.310 104 V C -0.865 175.318 176.094 0.149 0.000 1.061 104 V CA -1.106 61.290 62.300 0.160 0.000 0.913 104 V CB 1.957 33.848 31.823 0.114 0.000 1.005 104 V HN 0.864 nan 8.190 nan 0.000 0.428 105 R N 4.805 125.387 120.500 0.137 0.000 2.215 105 R HA 0.623 4.963 4.340 0.000 0.000 0.336 105 R C -0.033 176.416 176.300 0.248 0.000 0.996 105 R CA -0.621 55.596 56.100 0.194 0.000 0.847 105 R CB 0.898 31.237 30.300 0.066 0.000 1.127 105 R HN 0.982 nan 8.270 nan 0.000 0.465 106 I N 0.193 120.945 120.570 0.303 0.000 2.886 106 I HA 0.258 4.429 4.170 0.000 0.000 0.299 106 I C -0.227 176.017 176.117 0.211 0.000 1.044 106 I CA -0.861 60.540 61.300 0.169 0.000 1.310 106 I CB 0.987 39.009 38.000 0.037 0.000 1.441 106 I HN 0.388 nan 8.210 nan 0.000 0.578 107 Q N 2.408 122.288 119.800 0.132 0.000 2.230 107 Q HA 0.470 4.810 4.340 0.000 0.000 0.248 107 Q C -2.366 173.666 176.000 0.054 0.000 0.915 107 Q CA -1.761 54.115 55.803 0.122 0.000 0.900 107 Q CB 1.133 29.931 28.738 0.101 0.000 1.229 107 Q HN 0.458 nan 8.270 nan 0.000 0.439 108 P HA 0.006 nan 4.420 nan 0.000 0.266 108 P C 0.590 177.870 177.300 -0.035 0.000 1.195 108 P CA 1.132 64.176 63.100 -0.093 0.000 0.768 108 P CB 0.424 31.986 31.700 -0.229 0.000 0.838 109 G N 1.022 109.798 108.800 -0.039 0.000 2.258 109 G HA2 -0.246 3.715 3.960 0.000 0.000 0.233 109 G HA3 -0.246 3.715 3.960 0.000 0.000 0.233 109 G C 0.370 175.272 174.900 0.003 0.000 1.006 109 G CA -0.119 44.963 45.100 -0.031 0.000 0.620 109 G HN 0.595 nan 8.290 nan 0.000 0.511 110 Q N 1.669 121.492 119.800 0.038 0.000 2.368 110 Q HA 0.609 4.949 4.340 0.000 0.000 0.237 110 Q C 0.918 176.977 176.000 0.099 0.000 0.987 110 Q CA 0.716 56.567 55.803 0.080 0.000 0.896 110 Q CB 0.849 29.645 28.738 0.096 0.000 1.241 110 Q HN 0.632 nan 8.270 nan 0.000 0.485 111 T N -0.511 114.110 114.554 0.112 0.000 2.952 111 T HA 0.820 5.170 4.350 0.000 0.000 0.286 111 T C -0.656 174.170 174.700 0.210 0.000 1.024 111 T CA -0.700 61.431 62.100 0.051 0.000 1.029 111 T CB 0.753 69.587 68.868 -0.057 0.000 1.094 111 T HN 0.542 nan 8.240 nan 0.000 0.515 112 F N -2.158 117.742 119.950 -0.084 0.000 2.741 112 F HA 0.725 5.253 4.527 0.000 0.000 0.311 112 F C -1.150 174.517 175.800 -0.222 0.000 1.149 112 F CA -1.238 56.701 58.000 -0.101 0.000 0.930 112 F CB 0.896 39.826 39.000 -0.117 0.000 1.312 112 F HN 0.577 nan 8.300 nan 0.000 0.450 113 S N 1.134 116.702 115.700 -0.219 0.000 2.541 113 S HA 0.745 5.215 4.470 0.000 0.000 0.283 113 S C -0.852 173.482 174.600 -0.444 0.000 1.196 113 S CA -0.693 57.201 58.200 -0.510 0.000 1.062 113 S CB 1.700 64.481 63.200 -0.697 0.000 1.009 113 S HN 0.559 nan 8.310 nan 0.000 0.502 114 V N 3.715 123.349 119.914 -0.467 0.000 2.495 114 V HA 0.419 4.539 4.120 0.000 0.000 0.298 114 V C -0.696 175.267 176.094 -0.217 0.000 1.031 114 V CA -0.736 61.389 62.300 -0.291 0.000 0.871 114 V CB 1.529 32.949 31.823 -0.673 0.000 0.988 114 V HN 0.692 nan 8.190 nan 0.000 0.432 115 L N 5.604 126.915 121.223 0.147 0.000 2.297 115 L HA 0.751 5.091 4.340 0.000 0.000 0.277 115 L C 0.542 177.476 176.870 0.107 0.000 1.040 115 L CA -0.204 54.726 54.840 0.150 0.000 0.867 115 L CB 0.664 42.877 42.059 0.257 0.000 1.244 115 L HN 0.734 nan 8.230 nan 0.000 0.433 116 A N 4.641 127.495 122.820 0.057 0.000 2.454 116 A HA 0.516 4.836 4.320 0.000 0.000 0.260 116 A C -0.149 177.427 177.584 -0.015 0.000 1.106 116 A CA -0.156 51.934 52.037 0.089 0.000 0.780 116 A CB -0.265 18.821 19.000 0.144 0.000 1.044 116 A HN 0.805 nan 8.150 nan 0.000 0.498 117 C N 1.068 120.238 119.300 -0.216 0.000 2.889 117 C HA 0.829 5.290 4.460 0.000 0.000 0.307 117 C C -1.148 173.460 174.990 -0.637 0.000 1.251 117 C CA -0.573 58.309 59.018 -0.228 0.000 1.593 117 C CB 1.121 28.817 27.740 -0.075 0.000 2.104 117 C HN 0.794 nan 8.230 nan 0.000 0.476 118 Y N 0.480 120.835 120.300 0.092 0.000 2.401 118 Y HA 0.323 4.874 4.550 0.000 0.000 0.330 118 Y C 0.325 176.259 175.900 0.056 0.000 1.071 118 Y CA -0.708 57.439 58.100 0.078 0.000 1.049 118 Y CB 0.917 39.425 38.460 0.080 0.000 1.239 118 Y HN 0.872 nan 8.280 nan 0.000 0.437 119 N N 1.511 120.305 118.700 0.156 0.000 2.725 119 N HA -0.190 4.550 4.740 0.000 0.000 0.249 119 N C 0.954 176.502 175.510 0.063 0.000 1.103 119 N CA 1.515 54.623 53.050 0.096 0.000 0.707 119 N CB -0.886 37.663 38.487 0.103 0.000 1.043 119 N HN 1.263 nan 8.380 nan 0.000 0.553 120 G N -2.536 106.289 108.800 0.042 0.000 2.162 120 G HA2 -0.313 3.648 3.960 0.000 0.000 0.260 120 G HA3 -0.313 3.648 3.960 0.000 0.000 0.260 120 G C -0.006 174.925 174.900 0.052 0.000 0.976 120 G CA 0.495 45.614 45.100 0.031 0.000 0.655 120 G HN 0.535 nan 8.290 nan 0.000 0.533 121 S N 1.037 116.781 115.700 0.074 0.000 2.482 121 S HA 0.649 5.120 4.470 0.000 0.000 0.303 121 S C -2.541 172.119 174.600 0.100 0.000 1.091 121 S CA -1.081 57.171 58.200 0.087 0.000 1.057 121 S CB 2.548 65.806 63.200 0.096 0.000 1.031 121 S HN 0.118 nan 8.310 nan 0.000 0.485 122 P HA 0.186 nan 4.420 nan 0.000 0.267 122 P C 0.124 177.503 177.300 0.131 0.000 1.205 122 P CA 0.153 63.312 63.100 0.098 0.000 0.765 122 P CB 0.947 32.698 31.700 0.084 0.000 0.828 123 S N 2.088 117.884 115.700 0.160 0.000 2.691 123 S HA 0.471 4.942 4.470 0.000 0.000 0.241 123 S C 0.595 175.285 174.600 0.151 0.000 1.077 123 S CA 0.752 59.071 58.200 0.198 0.000 0.900 123 S CB -0.149 63.264 63.200 0.356 0.000 0.805 123 S HN 0.589 nan 8.310 nan 0.000 0.529 124 G N -0.021 108.866 108.800 0.145 0.000 2.523 124 G HA2 0.504 4.465 3.960 0.000 0.000 0.291 124 G HA3 0.504 4.465 3.960 0.000 0.000 0.291 124 G C -2.106 172.860 174.900 0.111 0.000 1.450 124 G CA 0.009 45.184 45.100 0.127 0.000 0.790 124 G HN 0.637 nan 8.290 nan 0.000 0.496 125 V N 0.525 120.497 119.914 0.096 0.000 2.789 125 V HA 0.941 5.061 4.120 0.000 0.000 0.311 125 V C -1.465 174.657 176.094 0.047 0.000 1.073 125 V CA -0.820 61.494 62.300 0.024 0.000 0.921 125 V CB 1.558 33.425 31.823 0.074 0.000 1.009 125 V HN 1.490 nan 8.190 nan 0.000 0.426 126 Y N 2.664 122.908 120.300 -0.093 0.000 2.609 126 Y HA 0.794 5.344 4.550 0.000 0.000 0.336 126 Y C -0.888 174.866 175.900 -0.244 0.000 1.129 126 Y CA -1.269 56.732 58.100 -0.165 0.000 1.040 126 Y CB 1.475 39.821 38.460 -0.190 0.000 1.310 126 Y HN 0.639 nan 8.280 nan 0.000 0.460 127 Q N 1.917 121.672 119.800 -0.076 0.000 2.222 127 Q HA 0.779 5.119 4.340 0.000 0.000 0.252 127 Q C -0.742 175.102 176.000 -0.259 0.000 0.926 127 Q CA -0.153 55.497 55.803 -0.254 0.000 0.899 127 Q CB 1.538 30.105 28.738 -0.286 0.000 1.250 127 Q HN 1.101 nan 8.270 nan 0.000 0.441 128 C N 0.313 119.334 119.300 -0.466 0.000 3.320 128 C HA 1.028 5.488 4.460 0.000 0.000 0.335 128 C C -1.107 173.540 174.990 -0.573 0.000 1.430 128 C CA -0.564 58.168 59.018 -0.476 0.000 1.271 128 C CB 0.849 28.341 27.740 -0.412 0.000 1.609 128 C HN 0.994 nan 8.230 nan 0.000 0.457 129 A N 0.989 123.563 122.820 -0.410 0.000 2.365 129 A HA 0.789 5.109 4.320 0.000 0.000 0.318 129 A C -0.507 176.982 177.584 -0.159 0.000 1.091 129 A CA -0.408 51.470 52.037 -0.265 0.000 0.763 129 A CB 1.206 20.085 19.000 -0.201 0.000 1.248 129 A HN 1.587 nan 8.150 nan 0.000 0.442 130 M N 3.026 122.625 119.600 -0.001 0.000 2.227 130 M HA 0.258 4.738 4.480 0.000 0.000 0.349 130 M C 0.383 176.662 176.300 -0.035 0.000 1.443 130 M CA 0.138 55.462 55.300 0.041 0.000 1.110 130 M CB 0.025 32.643 32.600 0.029 0.000 1.773 130 M HN 0.632 nan 8.290 nan 0.000 0.463 131 R N 5.465 125.951 120.500 -0.024 0.000 2.738 131 R HA 0.147 4.488 4.340 0.000 0.000 0.268 131 R C -1.792 174.465 176.300 -0.070 0.000 1.062 131 R CA -1.340 54.737 56.100 -0.039 0.000 1.158 131 R CB -0.429 29.873 30.300 0.002 0.000 1.046 131 R HN 0.502 nan 8.270 nan 0.000 0.493 132 P HA -0.132 nan 4.420 nan 0.000 0.219 132 P C 0.516 177.749 177.300 -0.113 0.000 1.146 132 P CA 1.314 64.355 63.100 -0.097 0.000 0.808 132 P CB 0.141 31.809 31.700 -0.052 0.000 0.779 133 N N -2.046 116.652 118.700 -0.005 0.000 2.370 133 N HA -0.096 4.644 4.740 0.000 0.000 0.198 133 N C 0.259 175.945 175.510 0.293 0.000 1.156 133 N CA 0.010 53.132 53.050 0.121 0.000 0.839 133 N CB -1.195 37.383 38.487 0.153 0.000 0.989 133 N HN 0.242 nan 8.380 nan 0.000 0.468 134 H N -2.156 117.028 119.070 0.189 0.000 3.642 134 H HA -0.159 4.397 4.556 0.000 0.000 0.185 134 H C -0.217 175.308 175.328 0.329 0.000 0.992 134 H CA 1.393 57.601 56.048 0.267 0.000 1.216 134 H CB -2.253 27.716 29.762 0.344 0.000 1.055 134 H HN 0.617 nan 8.280 nan 0.000 0.351 135 T N -0.349 114.419 114.554 0.357 0.000 2.847 135 T HA 0.614 4.964 4.350 0.000 0.000 0.279 135 T C 0.692 175.498 174.700 0.176 0.000 0.984 135 T CA -0.835 61.431 62.100 0.276 0.000 0.988 135 T CB 2.046 71.022 68.868 0.181 0.000 1.040 135 T HN 0.156 nan 8.240 nan 0.000 0.528 136 I N 1.182 121.865 120.570 0.188 0.000 2.436 136 I HA 0.327 4.498 4.170 0.000 0.000 0.289 136 I C 0.297 176.510 176.117 0.161 0.000 1.010 136 I CA -0.949 60.431 61.300 0.133 0.000 1.098 136 I CB 1.837 39.919 38.000 0.136 0.000 1.266 136 I HN 0.784 nan 8.210 nan 0.000 0.434 137 K N 4.746 125.177 120.400 0.052 0.000 2.333 137 K HA 0.367 4.687 4.320 0.000 0.000 0.241 137 K C 0.653 177.268 176.600 0.025 0.000 1.193 137 K CA -0.184 56.122 56.287 0.031 0.000 1.142 137 K CB 0.604 33.073 32.500 -0.051 0.000 1.731 137 K HN 0.836 nan 8.250 nan 0.000 0.344 138 G N -0.060 108.875 108.800 0.225 0.000 2.583 138 G HA2 0.165 4.125 3.960 0.000 0.000 0.280 138 G HA3 0.165 4.125 3.960 0.000 0.000 0.280 138 G C -0.822 173.969 174.900 -0.181 0.000 1.376 138 G CA -0.453 44.609 45.100 -0.063 0.000 1.043 138 G HN 0.241 nan 8.290 nan 0.000 0.538 139 S N -0.401 114.924 115.700 -0.625 0.000 2.539 139 S HA 0.635 5.106 4.470 0.000 0.000 0.235 139 S C -1.432 172.860 174.600 -0.513 0.000 1.326 139 S CA -0.666 57.281 58.200 -0.422 0.000 1.183 139 S CB -0.472 62.438 63.200 -0.483 0.000 1.073 139 S HN 0.310 nan 8.310 nan 0.000 0.480 140 F N 3.617 123.484 119.950 -0.140 0.000 2.540 140 F HA 0.592 5.119 4.527 0.000 0.000 0.317 140 F C -0.039 175.849 175.800 0.147 0.000 1.104 140 F CA -0.944 57.014 58.000 -0.071 0.000 0.913 140 F CB 1.625 40.361 39.000 -0.439 0.000 1.170 140 F HN 0.217 nan 8.300 nan 0.000 0.450 141 L N 1.805 123.330 121.223 0.504 0.000 2.332 141 L HA 0.497 4.837 4.340 0.000 0.000 0.269 141 L C -0.491 176.631 176.870 0.421 0.000 1.016 141 L CA -1.331 53.718 54.840 0.348 0.000 0.809 141 L CB 1.201 43.346 42.059 0.143 0.000 1.280 141 L HN 0.533 nan 8.230 nan 0.000 0.447 142 N N 0.733 119.598 118.700 0.275 0.000 2.395 142 N HA 0.287 5.027 4.740 0.000 0.000 0.246 142 N C 0.863 176.570 175.510 0.327 0.000 1.246 142 N CA 0.988 54.188 53.050 0.249 0.000 0.879 142 N CB 0.501 39.082 38.487 0.157 0.000 1.098 142 N HN 0.873 nan 8.380 nan 0.000 0.444 143 G N -0.889 108.084 108.800 0.288 0.000 2.194 143 G HA2 -0.313 3.647 3.960 0.000 0.000 0.236 143 G HA3 -0.313 3.647 3.960 0.000 0.000 0.236 143 G C 0.760 175.816 174.900 0.260 0.000 0.987 143 G CA 0.537 45.829 45.100 0.319 0.000 0.635 143 G HN 0.759 nan 8.290 nan 0.000 0.520 144 S N -0.988 114.836 115.700 0.207 0.000 2.575 144 S HA 0.333 4.803 4.470 0.000 0.000 0.215 144 S C 1.210 175.773 174.600 -0.062 0.000 0.966 144 S CA 0.550 58.686 58.200 -0.107 0.000 0.911 144 S CB -0.139 63.080 63.200 0.032 0.000 0.780 144 S HN 0.771 nan 8.310 nan 0.000 0.514 145 C N 2.115 121.411 119.300 -0.007 0.000 2.657 145 C HA 0.603 5.063 4.460 0.000 0.000 0.420 145 C C 1.918 176.803 174.990 -0.174 0.000 1.323 145 C CA 0.687 59.635 59.018 -0.116 0.000 1.894 145 C CB -0.316 27.376 27.740 -0.080 0.000 2.681 145 C HN 0.909 nan 8.230 nan 0.000 0.613 146 G N 2.379 111.032 108.800 -0.244 0.000 2.232 146 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 146 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 146 G C 0.277 175.097 174.900 -0.133 0.000 0.996 146 G CA 0.188 45.156 45.100 -0.220 0.000 0.626 146 G HN 0.750 nan 8.290 nan 0.000 0.509 147 S N 0.235 115.886 115.700 -0.081 0.000 2.568 147 S HA 0.512 4.982 4.470 0.000 0.000 0.282 147 S C 0.627 175.287 174.600 0.100 0.000 1.338 147 S CA 0.311 58.526 58.200 0.025 0.000 1.045 147 S CB 1.653 64.911 63.200 0.097 0.000 0.873 147 S HN 1.602 nan 8.310 nan 0.000 0.516 148 V N 0.195 120.224 119.914 0.192 0.000 2.960 148 V HA 1.024 5.144 4.120 0.000 0.000 0.315 148 V C 0.276 176.682 176.094 0.520 0.000 1.087 148 V CA -0.884 61.593 62.300 0.294 0.000 0.982 148 V CB 1.540 33.484 31.823 0.203 0.000 1.039 148 V HN 0.836 nan 8.190 nan 0.000 0.437 149 G N 1.661 110.795 108.800 0.557 0.000 2.420 149 G HA2 0.859 4.820 3.960 0.000 0.000 0.331 149 G HA3 0.859 4.820 3.960 0.000 0.000 0.331 149 G C -1.226 173.949 174.900 0.457 0.000 1.168 149 G CA -0.582 44.840 45.100 0.536 0.000 0.936 149 G HN 1.595 nan 8.290 nan 0.000 0.479 150 F N -0.893 119.210 119.950 0.255 0.000 2.817 150 F HA 0.642 5.170 4.527 0.000 0.000 0.317 150 F C -1.246 174.567 175.800 0.022 0.000 1.168 150 F CA -1.552 56.475 58.000 0.045 0.000 0.911 150 F CB 1.333 40.265 39.000 -0.113 0.000 1.337 150 F HN 0.373 nan 8.300 nan 0.000 0.464 151 N N 0.659 119.311 118.700 -0.082 0.000 2.262 151 N HA 0.680 5.420 4.740 0.000 0.000 0.295 151 N C -1.803 173.362 175.510 -0.574 0.000 1.161 151 N CA -0.498 52.239 53.050 -0.521 0.000 0.767 151 N CB 2.994 41.323 38.487 -0.263 0.000 1.499 151 N HN 0.655 nan 8.380 nan 0.000 0.476 152 I N 0.637 120.482 120.570 -1.207 0.000 2.478 152 I HA 0.193 4.364 4.170 0.000 0.000 0.287 152 I C -0.831 175.048 176.117 -0.397 0.000 1.042 152 I CA -0.564 60.407 61.300 -0.548 0.000 1.067 152 I CB 2.188 40.034 38.000 -0.257 0.000 1.233 152 I HN 0.233 nan 8.210 nan 0.000 0.431 153 D N 6.701 126.989 120.400 -0.187 0.000 2.461 153 D HA 0.254 4.894 4.640 0.000 0.000 0.240 153 D C -0.187 176.108 176.300 -0.009 0.000 1.094 153 D CA 0.068 53.986 54.000 -0.136 0.000 0.868 153 D CB 0.769 41.526 40.800 -0.072 0.000 1.062 153 D HN 0.453 nan 8.370 nan 0.000 0.530 154 Y N 1.691 122.022 120.300 0.052 0.000 2.852 154 Y HA -0.412 4.138 4.550 0.000 0.000 0.469 154 Y C 1.645 177.559 175.900 0.023 0.000 1.171 154 Y CA 1.540 59.666 58.100 0.044 0.000 2.627 154 Y CB -1.166 37.312 38.460 0.030 0.000 1.196 154 Y HN 0.550 nan 8.280 nan 0.000 0.624 155 D N -0.205 120.322 120.400 0.212 0.000 2.433 155 D HA 0.169 4.809 4.640 0.000 0.000 0.211 155 D C 0.099 176.426 176.300 0.045 0.000 1.114 155 D CA 0.691 54.748 54.000 0.095 0.000 0.837 155 D CB -0.170 40.671 40.800 0.069 0.000 0.984 155 D HN 0.318 nan 8.370 nan 0.000 0.505 156 C N 1.649 120.974 119.300 0.042 0.000 2.273 156 C HA 0.551 5.011 4.460 0.000 0.000 0.328 156 C C 0.015 174.962 174.990 -0.070 0.000 1.275 156 C CA -0.386 58.629 59.018 -0.006 0.000 1.704 156 C CB 0.206 27.947 27.740 0.002 0.000 2.326 156 C HN 0.090 nan 8.230 nan 0.000 0.517 157 V N 6.970 126.816 119.914 -0.113 0.000 2.406 157 V HA 0.291 4.411 4.120 0.000 0.000 0.272 157 V C 0.496 176.410 176.094 -0.300 0.000 1.043 157 V CA 0.245 62.370 62.300 -0.292 0.000 0.915 157 V CB 1.432 32.927 31.823 -0.547 0.000 0.988 157 V HN 0.964 nan 8.190 nan 0.000 0.466 158 S N 5.912 121.471 115.700 -0.235 0.000 2.434 158 S HA 0.538 5.008 4.470 0.000 0.000 0.318 158 S C -0.407 174.151 174.600 -0.070 0.000 1.062 158 S CA -0.338 57.814 58.200 -0.081 0.000 1.116 158 S CB -0.088 63.093 63.200 -0.032 0.000 0.977 158 S HN 0.445 nan 8.310 nan 0.000 0.480 159 F N 1.990 122.072 119.950 0.219 0.000 2.467 159 F HA 0.223 4.750 4.527 0.000 0.000 0.362 159 F C 1.541 177.376 175.800 0.058 0.000 1.090 159 F CA -0.871 57.214 58.000 0.140 0.000 1.202 159 F CB 0.466 39.499 39.000 0.055 0.000 1.113 159 F HN 0.706 nan 8.300 nan 0.000 0.541 160 C N 1.633 121.040 119.300 0.177 0.000 3.724 160 C HA 0.454 4.914 4.460 0.000 0.000 0.327 160 C C -0.490 174.565 174.990 0.109 0.000 1.490 160 C CA -0.728 58.335 59.018 0.075 0.000 1.825 160 C CB -1.212 26.491 27.740 -0.062 0.000 2.613 160 C HN 0.726 nan 8.230 nan 0.000 0.692 161 Y N 0.824 121.069 120.300 -0.093 0.000 2.552 161 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 161 Y C -1.272 174.634 175.900 0.011 0.000 1.094 161 Y CA -1.043 57.024 58.100 -0.055 0.000 1.028 161 Y CB 1.548 39.818 38.460 -0.316 0.000 1.321 161 Y HN 0.264 nan 8.280 nan 0.000 0.456 162 M N 5.433 124.655 119.600 -0.629 0.000 2.267 162 M HA 0.336 4.816 4.480 0.000 0.000 0.289 162 M C -1.984 173.880 176.300 -0.726 0.000 1.043 162 M CA -0.757 54.262 55.300 -0.468 0.000 0.928 162 M CB 1.165 33.578 32.600 -0.311 0.000 1.613 162 M HN 0.944 nan 8.290 nan 0.000 0.450 163 H N 3.220 121.959 119.070 -0.552 0.000 2.722 163 H HA 0.276 4.832 4.556 0.000 0.000 0.328 163 H C -0.209 174.961 175.328 -0.264 0.000 1.067 163 H CA 1.145 56.947 56.048 -0.411 0.000 1.447 163 H CB 0.555 29.994 29.762 -0.539 0.000 1.469 163 H HN 0.710 nan 8.280 nan 0.000 0.544 164 H N 3.996 122.638 119.070 -0.713 0.000 2.735 164 H HA 0.174 4.731 4.556 0.001 0.000 0.250 164 H C 0.152 175.247 175.328 -0.389 0.000 0.948 164 H CA 0.646 56.477 56.048 -0.361 0.000 1.137 164 H CB 0.859 30.533 29.762 -0.146 0.000 1.440 164 H HN 0.605 nan 8.280 nan 0.000 0.444 165 M N -0.413 118.994 119.600 -0.320 0.000 3.084 165 M HA 0.385 4.865 4.480 0.000 0.000 0.273 165 M C -1.723 174.670 176.300 0.155 0.000 1.242 165 M CA -0.888 54.355 55.300 -0.094 0.000 0.819 165 M CB 3.304 35.908 32.600 0.007 0.000 1.625 165 M HN -0.123 nan 8.290 nan 0.000 0.493 166 E N 1.182 121.478 120.200 0.159 0.000 2.210 166 E HA 0.610 4.960 4.350 0.000 0.000 0.266 166 E C -1.941 174.655 176.600 -0.008 0.000 0.883 166 E CA -0.761 55.731 56.400 0.153 0.000 0.761 166 E CB 2.003 31.842 29.700 0.231 0.000 1.156 166 E HN 0.613 nan 8.360 nan 0.000 0.412 167 L N 5.595 126.762 121.223 -0.094 0.000 2.439 167 L HA 0.286 4.627 4.340 0.000 0.000 0.261 167 L C -1.606 175.230 176.870 -0.057 0.000 1.153 167 L CA -1.894 52.883 54.840 -0.104 0.000 0.808 167 L CB 0.355 42.320 42.059 -0.157 0.000 1.126 167 L HN 0.606 nan 8.230 nan 0.000 0.460 168 P HA -0.180 nan 4.420 nan 0.000 0.217 168 P C 1.424 178.714 177.300 -0.018 0.000 1.148 168 P CA 1.231 64.323 63.100 -0.013 0.000 0.834 168 P CB 0.192 31.892 31.700 0.000 0.000 0.783 169 T N -2.581 111.958 114.554 -0.026 0.000 3.163 169 T HA 0.171 4.521 4.350 0.000 0.000 0.260 169 T C 1.365 176.035 174.700 -0.050 0.000 1.156 169 T CA 1.147 63.231 62.100 -0.026 0.000 1.072 169 T CB -1.013 67.847 68.868 -0.014 0.000 0.937 169 T HN 0.284 nan 8.240 nan 0.000 0.528 170 G N 0.312 109.064 108.800 -0.080 0.000 2.176 170 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 170 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 170 G C 0.279 175.016 174.900 -0.272 0.000 0.986 170 G CA 0.213 45.241 45.100 -0.120 0.000 0.643 170 G HN 1.148 nan 8.290 nan 0.000 0.522 171 V N -2.100 117.663 119.914 -0.253 0.000 3.134 171 V HA 0.912 5.032 4.120 0.000 0.000 0.313 171 V C 0.320 176.165 176.094 -0.415 0.000 1.069 171 V CA -1.136 60.984 62.300 -0.300 0.000 1.048 171 V CB 1.217 32.986 31.823 -0.090 0.000 1.119 171 V HN 0.339 nan 8.190 nan 0.000 0.461 172 H N 0.270 119.449 119.070 0.181 0.000 2.573 172 H HA 0.901 5.457 4.556 0.000 0.000 0.351 172 H C 0.009 175.506 175.328 0.282 0.000 1.163 172 H CA 0.154 56.389 56.048 0.312 0.000 1.205 172 H CB 1.830 31.916 29.762 0.540 0.000 1.605 172 H HN 1.160 nan 8.280 nan 0.000 0.525 173 A N 0.964 124.042 122.820 0.430 0.000 2.454 173 A HA 0.851 5.171 4.320 0.000 0.000 0.302 173 A C -0.270 177.621 177.584 0.512 0.000 1.079 173 A CA -0.020 52.259 52.037 0.404 0.000 0.731 173 A CB 1.631 20.635 19.000 0.006 0.000 1.299 173 A HN 0.886 nan 8.150 nan 0.000 0.413 174 G N -0.805 108.290 108.800 0.491 0.000 2.634 174 G HA2 0.752 4.712 3.960 0.000 0.000 0.309 174 G HA3 0.752 4.712 3.960 0.000 0.000 0.309 174 G C -0.494 174.141 174.900 -0.442 0.000 1.299 174 G CA 0.353 45.341 45.100 -0.186 0.000 0.798 174 G HN 1.582 nan 8.290 nan 0.000 0.490 175 T N -1.927 112.192 114.554 -0.726 0.000 2.910 175 T HA 0.682 5.032 4.350 0.000 0.000 0.287 175 T C -0.503 174.013 174.700 -0.306 0.000 1.050 175 T CA -0.138 61.588 62.100 -0.624 0.000 1.011 175 T CB 1.883 70.221 68.868 -0.883 0.000 1.195 175 T HN 0.744 nan 8.240 nan 0.000 0.540 176 D N 0.211 120.355 120.400 -0.428 0.000 2.478 176 D HA 0.204 4.844 4.640 0.000 0.000 0.269 176 D C 1.056 177.163 176.300 -0.322 0.000 1.232 176 D CA -1.040 52.815 54.000 -0.243 0.000 1.059 176 D CB 0.164 40.783 40.800 -0.303 0.000 1.104 176 D HN 0.279 nan 8.370 nan 0.000 0.566 177 L N -0.340 120.630 121.223 -0.423 0.000 2.675 177 L HA 0.054 4.395 4.340 0.000 0.000 0.239 177 L C 0.998 177.536 176.870 -0.552 0.000 1.151 177 L CA 1.014 55.381 54.840 -0.788 0.000 0.905 177 L CB -1.120 39.855 42.059 -1.805 0.000 1.057 177 L HN 0.518 nan 8.230 nan 0.000 0.435 178 E N -0.702 119.338 120.200 -0.266 0.000 2.498 178 E HA 0.159 4.509 4.350 0.000 0.000 0.203 178 E C 1.246 177.775 176.600 -0.119 0.000 1.013 178 E CA 0.432 56.775 56.400 -0.096 0.000 0.927 178 E CB 0.593 30.272 29.700 -0.036 0.000 1.012 178 E HN 0.455 nan 8.360 nan 0.000 0.482 179 G N 2.505 111.185 108.800 -0.201 0.000 2.143 179 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 179 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 179 G C 0.065 174.811 174.900 -0.256 0.000 0.981 179 G CA 0.077 45.050 45.100 -0.211 0.000 0.665 179 G HN 0.112 nan 8.290 nan 0.000 0.528 180 K N 0.090 120.328 120.400 -0.270 0.000 2.248 180 K HA 0.489 4.809 4.320 0.000 0.000 0.281 180 K C 0.059 176.455 176.600 -0.340 0.000 1.054 180 K CA -0.746 55.402 56.287 -0.233 0.000 0.903 180 K CB 0.878 33.260 32.500 -0.197 0.000 1.077 180 K HN 0.092 nan 8.250 nan 0.000 0.474 181 F N 1.864 121.655 119.950 -0.264 0.000 2.595 181 F HA -0.058 4.469 4.527 0.000 0.000 0.359 181 F C 0.454 176.145 175.800 -0.182 0.000 1.147 181 F CA 0.469 58.356 58.000 -0.187 0.000 1.341 181 F CB 0.288 39.244 39.000 -0.075 0.000 1.104 181 F HN 0.385 nan 8.300 nan 0.000 0.603 182 Y N 2.105 122.557 120.300 0.254 0.000 2.367 182 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 182 Y C 0.629 176.657 175.900 0.213 0.000 0.979 182 Y CA -0.017 58.206 58.100 0.205 0.000 1.161 182 Y CB 0.863 39.548 38.460 0.376 0.000 1.155 182 Y HN 0.802 nan 8.280 nan 0.000 0.503 183 G N 4.627 113.290 108.800 -0.227 0.000 2.663 183 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 183 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 183 G C -2.835 171.718 174.900 -0.578 0.000 1.288 183 G CA -1.236 43.627 45.100 -0.396 0.000 0.836 183 G HN 0.461 nan 8.290 nan 0.000 0.584 184 P HA 0.388 nan 4.420 nan 0.000 0.218 184 P C -0.579 176.249 177.300 -0.786 0.000 1.793 184 P CA 0.162 62.858 63.100 -0.673 0.000 0.941 184 P CB -0.857 30.551 31.700 -0.487 0.000 1.919 185 F N 0.174 119.983 119.950 -0.235 0.000 2.556 185 F HA 0.562 5.089 4.527 0.001 0.000 0.327 185 F C 0.710 176.006 175.800 -0.840 0.000 1.059 185 F CA -1.361 56.370 58.000 -0.449 0.000 0.953 185 F CB 1.976 40.723 39.000 -0.421 0.000 1.227 185 F HN -0.168 nan 8.300 nan 0.000 0.478 186 V N -1.708 117.901 119.914 -0.510 0.000 2.962 186 V HA 0.496 4.616 4.120 0.000 0.000 0.313 186 V C -1.191 174.695 176.094 -0.347 0.000 1.099 186 V CA -1.126 60.881 62.300 -0.488 0.000 0.971 186 V CB 1.881 33.607 31.823 -0.162 0.000 1.028 186 V HN 0.722 nan 8.190 nan 0.000 0.430 187 D N 2.880 123.230 120.400 -0.082 0.000 2.551 187 D HA 0.352 4.992 4.640 0.000 0.000 0.223 187 D C 0.207 176.626 176.300 0.199 0.000 1.144 187 D CA -0.132 53.970 54.000 0.170 0.000 1.025 187 D CB -0.249 40.784 40.800 0.388 0.000 1.085 187 D HN 0.889 nan 8.370 nan 0.000 0.506 188 R N -0.357 120.192 120.500 0.081 0.000 2.629 188 R HA 0.304 4.644 4.340 0.000 0.000 0.266 188 R C -0.897 175.411 176.300 0.014 0.000 1.051 188 R CA -0.906 55.233 56.100 0.065 0.000 0.895 188 R CB 0.781 31.118 30.300 0.061 0.000 1.246 188 R HN -0.065 nan 8.270 nan 0.000 0.459 189 Q N 2.199 122.002 119.800 0.004 0.000 3.184 189 Q HA 0.123 4.463 4.340 0.000 0.000 0.288 189 Q C -0.401 175.599 176.000 -0.001 0.000 1.412 189 Q CA 0.057 55.857 55.803 -0.005 0.000 0.991 189 Q CB 0.603 29.336 28.738 -0.008 0.000 1.688 189 Q HN 0.682 nan 8.270 nan 0.000 0.554 190 T N -3.235 111.319 114.554 0.001 0.000 2.942 190 T HA 0.669 5.020 4.350 0.000 0.000 0.289 190 T C 0.024 174.729 174.700 0.009 0.000 1.044 190 T CA -1.077 61.025 62.100 0.004 0.000 1.023 190 T CB 1.778 70.648 68.868 0.004 0.000 1.123 190 T HN 0.290 nan 8.240 nan 0.000 0.512 191 A N 1.800 124.627 122.820 0.012 0.000 2.484 191 A HA 0.457 4.777 4.320 0.000 0.000 0.268 191 A C 0.158 177.762 177.584 0.033 0.000 1.114 191 A CA -0.210 51.838 52.037 0.018 0.000 0.780 191 A CB -0.506 18.503 19.000 0.016 0.000 1.061 191 A HN 0.762 nan 8.150 nan 0.000 0.505 192 Q N 0.627 120.457 119.800 0.050 0.000 2.372 192 Q HA 0.653 4.994 4.340 0.000 0.000 0.273 192 Q C -0.786 175.294 176.000 0.133 0.000 1.078 192 Q CA -0.624 55.241 55.803 0.103 0.000 0.806 192 Q CB 2.540 31.370 28.738 0.153 0.000 1.332 192 Q HN 0.896 nan 8.270 nan 0.000 0.435 193 A N 1.098 124.021 122.820 0.171 0.000 2.355 193 A HA 0.862 5.183 4.320 0.000 0.000 0.317 193 A C -0.889 176.868 177.584 0.288 0.000 1.094 193 A CA -0.517 51.626 52.037 0.175 0.000 0.764 193 A CB 1.364 20.422 19.000 0.096 0.000 1.230 193 A HN 0.744 nan 8.150 nan 0.000 0.448 194 A N 1.340 124.356 122.820 0.326 0.000 2.322 194 A HA 0.655 4.975 4.320 0.000 0.000 0.269 194 A C 0.929 178.626 177.584 0.188 0.000 1.094 194 A CA 0.243 52.518 52.037 0.396 0.000 0.807 194 A CB 0.036 19.278 19.000 0.403 0.000 1.047 194 A HN 1.834 nan 8.150 nan 0.000 0.487 195 G N 0.105 108.990 108.800 0.142 0.000 2.716 195 G HA2 0.419 4.380 3.960 0.000 0.000 0.251 195 G HA3 0.419 4.380 3.960 0.000 0.000 0.251 195 G C 0.234 175.187 174.900 0.087 0.000 1.224 195 G CA 0.026 45.178 45.100 0.087 0.000 0.891 195 G HN 0.785 nan 8.290 nan 0.000 0.561 196 T N 0.586 115.177 114.554 0.061 0.000 2.928 196 T HA 0.203 4.553 4.350 0.000 0.000 0.305 196 T C 0.145 174.875 174.700 0.049 0.000 1.035 196 T CA 0.270 62.399 62.100 0.049 0.000 1.145 196 T CB 1.091 69.981 68.868 0.036 0.000 0.963 196 T HN 0.521 nan 8.240 nan 0.000 0.545 197 D N 0.673 121.096 120.400 0.038 0.000 2.437 197 D HA 0.633 5.273 4.640 0.000 0.000 0.259 197 D C 0.054 176.356 176.300 0.004 0.000 1.118 197 D CA -0.254 53.759 54.000 0.022 0.000 1.017 197 D CB 1.196 42.005 40.800 0.014 0.000 1.120 197 D HN 0.662 nan 8.370 nan 0.000 0.541 198 T N -2.769 111.771 114.554 -0.023 0.000 2.816 198 T HA 0.506 4.856 4.350 0.000 0.000 0.299 198 T C -0.499 174.124 174.700 -0.128 0.000 1.230 198 T CA -0.884 61.189 62.100 -0.045 0.000 1.007 198 T CB 1.023 69.882 68.868 -0.015 0.000 1.289 198 T HN 0.165 nan 8.240 nan 0.000 0.508 199 T N 1.738 116.143 114.554 -0.248 0.000 2.869 199 T HA 0.418 4.769 4.350 0.000 0.000 0.295 199 T C 0.485 174.946 174.700 -0.399 0.000 0.987 199 T CA -0.466 61.366 62.100 -0.447 0.000 1.109 199 T CB -0.033 68.263 68.868 -0.953 0.000 0.932 199 T HN 0.515 nan 8.240 nan 0.000 0.518 200 I N 4.065 124.461 120.570 -0.289 0.000 2.357 200 I HA 0.024 4.195 4.170 0.000 0.000 0.300 200 I C 1.782 177.802 176.117 -0.161 0.000 1.159 200 I CA -0.198 60.991 61.300 -0.186 0.000 1.339 200 I CB -0.211 37.706 38.000 -0.138 0.000 1.458 200 I HN 0.745 nan 8.210 nan 0.000 0.577 201 T N 4.644 119.143 114.554 -0.092 0.000 2.665 201 T HA -0.244 4.106 4.350 0.000 0.000 0.268 201 T C 1.859 176.591 174.700 0.054 0.000 1.035 201 T CA 1.456 63.620 62.100 0.107 0.000 1.151 201 T CB -0.141 68.907 68.868 0.301 0.000 0.862 201 T HN 0.527 nan 8.240 nan 0.000 0.438 202 L N 1.988 123.161 121.223 -0.084 0.000 2.043 202 L HA -0.132 4.208 4.340 0.000 0.000 0.212 202 L C 1.869 178.758 176.870 0.032 0.000 1.075 202 L CA 1.815 56.607 54.840 -0.079 0.000 0.752 202 L CB -0.879 41.040 42.059 -0.233 0.000 0.891 202 L HN 0.119 nan 8.230 nan 0.000 0.432 203 N N -0.811 117.901 118.700 0.021 0.000 2.188 203 N HA -0.114 4.626 4.740 0.000 0.000 0.184 203 N C 1.892 177.489 175.510 0.145 0.000 1.018 203 N CA 1.571 54.674 53.050 0.089 0.000 0.858 203 N CB -0.575 37.930 38.487 0.030 0.000 0.989 203 N HN 0.278 nan 8.380 nan 0.000 0.426 204 V N 1.550 121.521 119.914 0.096 0.000 2.343 204 V HA -0.175 3.945 4.120 0.000 0.000 0.247 204 V C 2.318 178.550 176.094 0.229 0.000 1.051 204 V CA 1.237 63.633 62.300 0.159 0.000 1.036 204 V CB -0.568 31.364 31.823 0.182 0.000 0.654 204 V HN 0.234 nan 8.190 nan 0.000 0.451 205 L N 0.066 121.388 121.223 0.164 0.000 2.046 205 L HA -0.162 4.178 4.340 0.000 0.000 0.208 205 L C 2.757 179.762 176.870 0.225 0.000 1.077 205 L CA 1.609 56.524 54.840 0.124 0.000 0.747 205 L CB -0.851 41.272 42.059 0.107 0.000 0.896 205 L HN 0.358 nan 8.230 nan 0.000 0.432 206 A N -0.646 122.329 122.820 0.258 0.000 1.940 206 A HA -0.286 4.035 4.320 0.000 0.000 0.219 206 A C 2.014 179.738 177.584 0.234 0.000 1.176 206 A CA 1.738 53.942 52.037 0.278 0.000 0.631 206 A CB -1.075 18.061 19.000 0.227 0.000 0.814 206 A HN 0.648 nan 8.150 nan 0.000 0.446 207 W N 0.590 121.889 121.300 -0.002 0.000 2.358 207 W HA -0.110 4.551 4.660 0.000 0.000 0.303 207 W C 1.720 178.082 176.519 -0.261 0.000 1.208 207 W CA 1.714 58.960 57.345 -0.164 0.000 1.274 207 W CB -0.301 29.119 29.460 -0.067 0.000 1.138 207 W HN 0.251 nan 8.180 nan 0.000 0.515 208 L N -0.711 120.415 121.223 -0.162 0.000 2.083 208 L HA -0.256 4.084 4.340 0.000 0.000 0.209 208 L C 2.267 178.948 176.870 -0.315 0.000 1.083 208 L CA 1.245 55.801 54.840 -0.474 0.000 0.752 208 L CB -1.079 40.716 42.059 -0.440 0.000 0.899 208 L HN -0.019 nan 8.230 nan 0.000 0.433 209 Y N -0.106 120.104 120.300 -0.151 0.000 2.293 209 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 209 Y C 2.594 178.370 175.900 -0.208 0.000 1.137 209 Y CA 0.994 59.021 58.100 -0.121 0.000 1.202 209 Y CB -0.572 37.847 38.460 -0.068 0.000 0.990 209 Y HN 0.120 nan 8.280 nan 0.000 0.537 210 A N -0.087 122.612 122.820 -0.202 0.000 1.902 210 A HA -0.131 4.189 4.320 0.000 0.000 0.217 210 A C 2.466 179.762 177.584 -0.479 0.000 1.181 210 A CA 1.763 53.540 52.037 -0.433 0.000 0.623 210 A CB -1.221 17.209 19.000 -0.951 0.000 0.818 210 A HN 0.384 nan 8.150 nan 0.000 0.443 211 A N -0.546 121.932 122.820 -0.569 0.000 1.908 211 A HA -0.019 4.301 4.320 0.000 0.000 0.218 211 A C 2.248 179.707 177.584 -0.209 0.000 1.181 211 A CA 1.893 53.675 52.037 -0.425 0.000 0.627 211 A CB -0.938 17.799 19.000 -0.439 0.000 0.818 211 A HN 0.388 nan 8.150 nan 0.000 0.445 212 V N 0.746 120.572 119.914 -0.148 0.000 2.270 212 V HA -0.268 3.853 4.120 0.000 0.000 0.245 212 V C 2.522 178.558 176.094 -0.097 0.000 1.043 212 V CA 2.034 64.255 62.300 -0.132 0.000 1.014 212 V CB -1.003 30.755 31.823 -0.110 0.000 0.645 212 V HN 0.784 nan 8.190 nan 0.000 0.447 213 I N 0.088 120.617 120.570 -0.069 0.000 2.423 213 I HA -0.197 3.974 4.170 0.000 0.000 0.254 213 I C 1.667 177.745 176.117 -0.066 0.000 1.151 213 I CA 1.905 63.175 61.300 -0.050 0.000 1.421 213 I CB -1.029 36.951 38.000 -0.034 0.000 1.079 213 I HN 0.199 nan 8.210 nan 0.000 0.431 214 N N 0.840 119.480 118.700 -0.100 0.000 2.461 214 N HA 0.236 4.977 4.740 0.000 0.000 0.188 214 N C 1.259 176.727 175.510 -0.070 0.000 1.134 214 N CA 1.089 54.088 53.050 -0.084 0.000 0.878 214 N CB 0.391 38.808 38.487 -0.118 0.000 0.972 214 N HN 0.691 nan 8.380 nan 0.000 0.456 215 G N -0.409 108.343 108.800 -0.080 0.000 2.179 215 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 215 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 215 G C -0.565 174.286 174.900 -0.082 0.000 0.990 215 G CA -0.221 44.837 45.100 -0.071 0.000 0.646 215 G HN 0.359 nan 8.290 nan 0.000 0.517 216 D N -0.018 120.318 120.400 -0.107 0.000 2.256 216 D HA 0.653 5.294 4.640 0.000 0.000 0.240 216 D C 1.082 177.191 176.300 -0.318 0.000 1.062 216 D CA -0.563 53.372 54.000 -0.109 0.000 0.832 216 D CB 0.708 41.502 40.800 -0.010 0.000 1.135 216 D HN 0.302 nan 8.370 nan 0.000 0.484 217 R N 3.008 123.273 120.500 -0.392 0.000 2.569 217 R HA 0.116 4.456 4.340 0.000 0.000 0.422 217 R C 1.488 177.368 176.300 -0.701 0.000 0.980 217 R CA -0.423 55.265 56.100 -0.687 0.000 1.164 217 R CB 0.398 30.463 30.300 -0.392 0.000 1.520 217 R HN 0.581 nan 8.270 nan 0.000 0.567 218 W N 1.216 122.193 121.300 -0.538 0.000 2.392 218 W HA -0.186 4.474 4.660 0.001 0.000 0.279 218 W C 0.504 176.859 176.519 -0.274 0.000 1.225 218 W CA 0.801 57.959 57.345 -0.311 0.000 1.233 218 W CB -0.555 28.828 29.460 -0.129 0.000 1.122 218 W HN 0.059 nan 8.180 nan 0.000 0.561 219 F N 0.594 120.021 119.950 -0.871 0.000 2.797 219 F HA 0.408 4.935 4.527 0.000 0.000 0.302 219 F C 0.919 176.466 175.800 -0.422 0.000 1.130 219 F CA -0.878 56.579 58.000 -0.904 0.000 1.387 219 F CB -1.400 36.752 39.000 -1.414 0.000 1.107 219 F HN -0.325 nan 8.300 nan 0.000 0.577 220 L N 1.965 122.880 121.223 -0.515 0.000 2.475 220 L HA 0.269 4.609 4.340 0.000 0.000 0.253 220 L C -0.251 176.505 176.870 -0.191 0.000 1.198 220 L CA -0.587 54.081 54.840 -0.288 0.000 0.814 220 L CB 0.672 42.518 42.059 -0.355 0.000 1.134 220 L HN 0.359 nan 8.230 nan 0.000 0.478 221 N N -1.103 117.495 118.700 -0.169 0.000 2.972 221 N HA 0.289 5.029 4.740 0.000 0.000 0.262 221 N C -0.350 175.016 175.510 -0.241 0.000 1.478 221 N CA -1.122 51.781 53.050 -0.245 0.000 0.841 221 N CB 0.791 39.087 38.487 -0.318 0.000 1.512 221 N HN 0.468 nan 8.380 nan 0.000 0.548 222 R N -0.642 119.633 120.500 -0.376 0.000 2.310 222 R HA 0.307 4.648 4.340 0.000 0.000 0.202 222 R C -0.471 175.811 176.300 -0.030 0.000 0.933 222 R CA -0.171 55.803 56.100 -0.209 0.000 1.054 222 R CB -0.489 29.691 30.300 -0.202 0.000 0.985 222 R HN 0.381 nan 8.270 nan 0.000 0.489 223 F N 0.340 120.287 119.950 -0.006 0.000 2.362 223 F HA 0.371 4.898 4.527 0.000 0.000 0.311 223 F C 0.909 176.710 175.800 0.003 0.000 1.161 223 F CA -0.780 57.221 58.000 0.003 0.000 1.085 223 F CB 1.555 40.561 39.000 0.010 0.000 1.311 223 F HN -0.125 nan 8.300 nan 0.000 0.524 224 T N -0.752 113.942 114.554 0.233 0.000 2.787 224 T HA 0.498 4.848 4.350 0.000 0.000 0.297 224 T C -1.157 173.599 174.700 0.092 0.000 1.221 224 T CA -0.354 61.820 62.100 0.123 0.000 1.006 224 T CB 1.953 70.872 68.868 0.084 0.000 1.328 224 T HN 0.771 nan 8.240 nan 0.000 0.509 225 T N 0.281 114.881 114.554 0.076 0.000 2.769 225 T HA 0.666 5.016 4.350 0.000 0.000 0.306 225 T C -0.784 173.960 174.700 0.074 0.000 1.400 225 T CA -0.056 62.091 62.100 0.078 0.000 1.007 225 T CB 1.249 70.194 68.868 0.128 0.000 1.392 225 T HN 1.011 nan 8.240 nan 0.000 0.500 226 T N 0.926 115.528 114.554 0.080 0.000 2.927 226 T HA 0.484 4.834 4.350 0.000 0.000 0.281 226 T C 1.546 176.318 174.700 0.119 0.000 0.998 226 T CA -0.749 61.396 62.100 0.076 0.000 1.019 226 T CB 0.972 69.875 68.868 0.059 0.000 1.061 226 T HN 0.605 nan 8.240 nan 0.000 0.518 227 L N 1.007 122.293 121.223 0.105 0.000 2.046 227 L HA -0.091 4.249 4.340 0.000 0.000 0.208 227 L C 2.602 179.585 176.870 0.189 0.000 1.077 227 L CA 1.623 56.550 54.840 0.145 0.000 0.747 227 L CB -0.509 41.609 42.059 0.100 0.000 0.896 227 L HN 0.856 nan 8.230 nan 0.000 0.432 228 N N -0.693 118.080 118.700 0.122 0.000 2.084 228 N HA -0.219 4.521 4.740 0.000 0.000 0.190 228 N C 1.249 176.813 175.510 0.090 0.000 1.030 228 N CA 1.446 54.554 53.050 0.097 0.000 0.849 228 N CB 0.109 38.634 38.487 0.062 0.000 1.012 228 N HN 0.370 nan 8.380 nan 0.000 0.423 229 D N 0.065 120.519 120.400 0.090 0.000 2.178 229 D HA -0.135 4.505 4.640 0.000 0.000 0.202 229 D C 1.515 177.858 176.300 0.073 0.000 0.974 229 D CA 0.519 54.557 54.000 0.064 0.000 0.841 229 D CB -0.329 40.503 40.800 0.053 0.000 0.953 229 D HN 0.292 nan 8.370 nan 0.000 0.478 230 F N 2.048 122.011 119.950 0.022 0.000 2.102 230 F HA -0.153 4.374 4.527 0.000 0.000 0.298 230 F C 1.863 177.683 175.800 0.033 0.000 1.105 230 F CA 1.178 59.190 58.000 0.021 0.000 1.239 230 F CB -0.260 38.758 39.000 0.031 0.000 0.991 230 F HN -0.173 nan 8.300 nan 0.000 0.474 231 N N 1.042 119.733 118.700 -0.015 0.000 2.149 231 N HA -0.172 4.568 4.740 0.000 0.000 0.188 231 N C 2.050 177.486 175.510 -0.124 0.000 1.019 231 N CA 1.638 54.641 53.050 -0.080 0.000 0.857 231 N CB -0.598 37.954 38.487 0.109 0.000 0.997 231 N HN 0.383 nan 8.380 nan 0.000 0.426 232 L N 0.171 121.351 121.223 -0.072 0.000 2.131 232 L HA -0.124 4.216 4.340 0.000 0.000 0.210 232 L C 2.136 178.957 176.870 -0.082 0.000 1.092 232 L CA 0.756 55.564 54.840 -0.053 0.000 0.759 232 L CB -0.275 41.769 42.059 -0.025 0.000 0.903 232 L HN -0.007 nan 8.230 nan 0.000 0.435 233 V N -0.470 119.356 119.914 -0.147 0.000 2.379 233 V HA -0.106 4.015 4.120 0.000 0.000 0.243 233 V C 2.687 178.713 176.094 -0.113 0.000 1.035 233 V CA 1.431 63.668 62.300 -0.106 0.000 1.035 233 V CB -0.544 31.195 31.823 -0.139 0.000 0.673 233 V HN 0.408 nan 8.190 nan 0.000 0.457 234 A N -0.229 122.332 122.820 -0.433 0.000 1.917 234 A HA -0.286 4.034 4.320 0.000 0.000 0.219 234 A C 2.223 179.781 177.584 -0.043 0.000 1.182 234 A CA 2.401 54.185 52.037 -0.423 0.000 0.633 234 A CB -0.587 17.943 19.000 -0.784 0.000 0.819 234 A HN 0.495 nan 8.150 nan 0.000 0.448 235 M N -0.855 118.724 119.600 -0.036 0.000 2.358 235 M HA -0.149 4.331 4.480 0.000 0.000 0.264 235 M C 1.857 178.170 176.300 0.022 0.000 1.064 235 M CA 1.362 56.683 55.300 0.036 0.000 1.093 235 M CB -0.244 32.365 32.600 0.015 0.000 1.401 235 M HN 0.351 nan 8.290 nan 0.000 0.440 236 K N -0.596 119.793 120.400 -0.018 0.000 2.283 236 K HA -0.121 4.199 4.320 0.000 0.000 0.202 236 K C 0.501 176.924 176.600 -0.295 0.000 1.048 236 K CA 1.011 57.200 56.287 -0.163 0.000 0.948 236 K CB 0.074 32.427 32.500 -0.246 0.000 0.742 236 K HN 0.360 nan 8.250 nan 0.000 0.458 237 Y N 0.472 120.757 120.300 -0.025 0.000 2.625 237 Y HA 0.121 4.672 4.550 0.000 0.000 0.285 237 Y C 0.150 176.161 175.900 0.185 0.000 1.168 237 Y CA -0.698 57.425 58.100 0.040 0.000 1.250 237 Y CB -0.190 38.233 38.460 -0.062 0.000 1.130 237 Y HN 0.086 nan 8.280 nan 0.000 0.526 238 N N -0.198 118.627 118.700 0.208 0.000 2.754 238 N HA -0.274 4.466 4.740 0.000 0.000 0.248 238 N C -1.415 174.233 175.510 0.230 0.000 1.093 238 N CA 0.379 53.532 53.050 0.170 0.000 0.699 238 N CB -1.685 36.866 38.487 0.107 0.000 1.016 238 N HN 0.300 nan 8.380 nan 0.000 0.552 239 Y N 0.681 121.014 120.300 0.057 0.000 2.334 239 Y HA 0.368 4.918 4.550 0.000 0.000 0.328 239 Y C 0.933 176.868 175.900 0.058 0.000 1.130 239 Y CA -0.771 57.362 58.100 0.056 0.000 1.163 239 Y CB 0.864 39.361 38.460 0.061 0.000 1.207 239 Y HN 0.036 nan 8.280 nan 0.000 0.471 240 E N 4.629 124.901 120.200 0.121 0.000 2.452 240 E HA 0.048 4.399 4.350 0.000 0.000 0.261 240 E C -2.359 174.360 176.600 0.198 0.000 0.987 240 E CA -1.386 55.084 56.400 0.116 0.000 0.926 240 E CB 0.307 30.038 29.700 0.051 0.000 0.934 240 E HN 0.341 nan 8.360 nan 0.000 0.452 241 P HA -0.006 nan 4.420 nan 0.000 0.268 241 P C -0.425 177.061 177.300 0.310 0.000 1.205 241 P CA -0.171 63.059 63.100 0.217 0.000 0.771 241 P CB 0.403 32.196 31.700 0.156 0.000 0.858 242 L N 4.140 125.590 121.223 0.378 0.000 2.292 242 L HA 0.454 4.795 4.340 0.000 0.000 0.284 242 L C 0.394 177.449 176.870 0.308 0.000 1.065 242 L CA 0.320 55.426 54.840 0.444 0.000 0.806 242 L CB 0.677 42.963 42.059 0.378 0.000 1.175 242 L HN 0.437 nan 8.230 nan 0.000 0.431 243 T N 0.616 115.309 114.554 0.231 0.000 2.948 243 T HA 0.286 4.636 4.350 0.000 0.000 0.285 243 T C 0.601 175.278 174.700 -0.039 0.000 1.019 243 T CA -0.468 61.604 62.100 -0.048 0.000 1.013 243 T CB 1.358 70.038 68.868 -0.315 0.000 1.117 243 T HN 0.553 nan 8.240 nan 0.000 0.533 244 Q N 0.181 119.959 119.800 -0.037 0.000 2.226 244 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 244 Q C 1.549 177.533 176.000 -0.027 0.000 0.975 244 Q CA 1.893 57.690 55.803 -0.011 0.000 0.866 244 Q CB -0.786 27.948 28.738 -0.007 0.000 0.915 244 Q HN 0.843 nan 8.270 nan 0.000 0.440 245 D N -1.146 119.195 120.400 -0.098 0.000 2.097 245 D HA -0.165 4.475 4.640 0.000 0.000 0.195 245 D C 1.497 177.795 176.300 -0.002 0.000 0.989 245 D CA 1.224 55.174 54.000 -0.084 0.000 0.827 245 D CB -0.046 40.661 40.800 -0.156 0.000 0.966 245 D HN 0.420 nan 8.370 nan 0.000 0.456 246 H N -0.377 118.717 119.070 0.040 0.000 2.352 246 H HA -0.098 4.458 4.556 0.001 0.000 0.299 246 H C 2.419 177.766 175.328 0.032 0.000 1.097 246 H CA 1.610 57.685 56.048 0.044 0.000 1.311 246 H CB -0.998 28.798 29.762 0.056 0.000 1.377 246 H HN 0.223 nan 8.280 nan 0.000 0.504 247 V N -0.093 119.906 119.914 0.142 0.000 2.358 247 V HA -0.165 3.955 4.120 0.000 0.000 0.246 247 V C 1.807 177.931 176.094 0.049 0.000 1.047 247 V CA 2.158 64.504 62.300 0.077 0.000 1.035 247 V CB -0.325 31.526 31.823 0.047 0.000 0.658 247 V HN 0.105 nan 8.190 nan 0.000 0.452 248 D N 0.795 121.220 120.400 0.041 0.000 2.144 248 D HA -0.099 4.541 4.640 0.000 0.000 0.199 248 D C 2.162 178.478 176.300 0.027 0.000 0.984 248 D CA 2.000 56.014 54.000 0.024 0.000 0.834 248 D CB -0.269 40.541 40.800 0.018 0.000 0.955 248 D HN 0.539 nan 8.370 nan 0.000 0.465 249 I N 0.551 121.153 120.570 0.053 0.000 2.286 249 I HA -0.219 3.952 4.170 0.000 0.000 0.248 249 I C 2.032 178.166 176.117 0.028 0.000 1.115 249 I CA 0.712 62.046 61.300 0.058 0.000 1.392 249 I CB -0.097 37.965 38.000 0.104 0.000 1.065 249 I HN -0.039 nan 8.210 nan 0.000 0.418 250 L N 0.405 121.636 121.223 0.014 0.000 2.610 250 L HA 0.047 4.387 4.340 0.000 0.000 0.232 250 L C 2.447 179.229 176.870 -0.147 0.000 1.149 250 L CA 0.262 55.060 54.840 -0.070 0.000 0.872 250 L CB -0.810 41.238 42.059 -0.018 0.000 0.992 250 L HN 0.259 nan 8.230 nan 0.000 0.447 251 G N 1.661 110.419 108.800 -0.070 0.000 2.553 251 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 251 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 251 G C -0.631 174.206 174.900 -0.105 0.000 1.195 251 G CA 0.831 45.889 45.100 -0.070 0.000 0.779 251 G HN 0.305 nan 8.290 nan 0.000 0.577 252 P HA -0.096 nan 4.420 nan 0.000 0.214 252 P C 2.116 179.327 177.300 -0.148 0.000 1.163 252 P CA 0.902 63.955 63.100 -0.078 0.000 0.889 252 P CB -0.191 31.491 31.700 -0.031 0.000 0.790 253 L N -1.288 119.780 121.223 -0.257 0.000 2.083 253 L HA -0.168 4.172 4.340 0.000 0.000 0.209 253 L C 2.614 179.142 176.870 -0.570 0.000 1.083 253 L CA 1.547 56.130 54.840 -0.429 0.000 0.752 253 L CB -0.995 40.677 42.059 -0.645 0.000 0.899 253 L HN 0.071 nan 8.230 nan 0.000 0.433 254 S N -0.298 115.064 115.700 -0.564 0.000 2.356 254 S HA -0.190 4.280 4.470 0.000 0.000 0.223 254 S C 2.148 176.694 174.600 -0.089 0.000 1.032 254 S CA 1.317 59.349 58.200 -0.280 0.000 1.005 254 S CB -0.097 63.022 63.200 -0.136 0.000 0.867 254 S HN 0.444 nan 8.310 nan 0.000 0.449 255 A N 0.722 123.488 122.820 -0.091 0.000 1.933 255 A HA -0.127 4.193 4.320 0.000 0.000 0.218 255 A C 2.157 179.721 177.584 -0.033 0.000 1.175 255 A CA 1.737 53.748 52.037 -0.043 0.000 0.628 255 A CB -0.855 18.122 19.000 -0.037 0.000 0.814 255 A HN 0.725 nan 8.150 nan 0.000 0.444 256 Q N -0.429 119.340 119.800 -0.051 0.000 2.167 256 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 256 Q C 1.907 177.902 176.000 -0.008 0.000 0.970 256 Q CA 1.939 57.724 55.803 -0.030 0.000 0.855 256 Q CB -0.105 28.609 28.738 -0.039 0.000 0.911 256 Q HN 0.783 nan 8.270 nan 0.000 0.438 257 T N -5.187 109.375 114.554 0.014 0.000 3.014 257 T HA 0.282 4.632 4.350 0.000 0.000 0.250 257 T C 1.250 175.976 174.700 0.043 0.000 1.060 257 T CA 0.600 62.732 62.100 0.053 0.000 1.040 257 T CB 0.635 69.599 68.868 0.159 0.000 0.971 257 T HN 0.422 nan 8.240 nan 0.000 0.497 258 G N 1.575 110.400 108.800 0.042 0.000 2.143 258 G HA2 -0.185 3.775 3.960 0.000 0.000 0.249 258 G HA3 -0.185 3.775 3.960 0.000 0.000 0.249 258 G C -0.051 174.877 174.900 0.047 0.000 0.981 258 G CA 0.118 45.235 45.100 0.029 0.000 0.665 258 G HN 0.665 nan 8.290 nan 0.000 0.528 259 I N 1.410 122.047 120.570 0.111 0.000 2.330 259 I HA 0.586 4.756 4.170 0.000 0.000 0.289 259 I C 0.939 177.158 176.117 0.170 0.000 1.001 259 I CA -0.642 60.727 61.300 0.115 0.000 1.193 259 I CB 1.647 39.701 38.000 0.091 0.000 1.345 259 I HN 0.267 nan 8.210 nan 0.000 0.461 260 A N 5.638 128.513 122.820 0.092 0.000 2.511 260 A HA 0.197 4.517 4.320 0.000 0.000 0.242 260 A C 1.333 178.990 177.584 0.123 0.000 1.069 260 A CA -0.274 51.815 52.037 0.087 0.000 0.763 260 A CB 0.478 19.506 19.000 0.047 0.000 1.001 260 A HN 0.664 nan 8.150 nan 0.000 0.498 261 V N 3.159 123.154 119.914 0.134 0.000 2.282 261 V HA -0.294 3.826 4.120 0.000 0.000 0.249 261 V C 2.410 178.520 176.094 0.028 0.000 1.057 261 V CA 2.414 64.798 62.300 0.141 0.000 1.032 261 V CB -0.984 30.890 31.823 0.086 0.000 0.645 261 V HN 0.836 nan 8.190 nan 0.000 0.447 262 L N -0.289 120.941 121.223 0.010 0.000 2.191 262 L HA -0.172 4.169 4.340 0.000 0.000 0.212 262 L C 2.292 179.158 176.870 -0.006 0.000 1.103 262 L CA 1.322 56.153 54.840 -0.016 0.000 0.769 262 L CB -0.676 41.390 42.059 0.013 0.000 0.908 262 L HN 0.378 nan 8.230 nan 0.000 0.438 263 D N -0.421 119.985 120.400 0.010 0.000 2.149 263 D HA -0.181 4.459 4.640 0.000 0.000 0.201 263 D C 2.062 178.344 176.300 -0.030 0.000 0.972 263 D CA 1.051 55.057 54.000 0.009 0.000 0.835 263 D CB 0.018 40.823 40.800 0.008 0.000 0.966 263 D HN 0.167 nan 8.370 nan 0.000 0.476 264 M N 0.243 119.800 119.600 -0.072 0.000 2.175 264 M HA -0.088 4.392 4.480 0.000 0.000 0.264 264 M C 1.938 178.158 176.300 -0.133 0.000 1.063 264 M CA 1.116 56.318 55.300 -0.162 0.000 1.119 264 M CB -0.419 31.975 32.600 -0.343 0.000 1.377 264 M HN -0.008 nan 8.290 nan 0.000 0.415 265 C N -0.147 119.057 119.300 -0.159 0.000 2.425 265 C HA -0.032 4.428 4.460 0.000 0.000 0.277 265 C C 2.860 177.863 174.990 0.021 0.000 1.280 265 C CA 0.914 59.769 59.018 -0.273 0.000 1.744 265 C CB -1.745 25.663 27.740 -0.553 0.000 1.989 265 C HN 0.705 nan 8.230 nan 0.000 0.491 266 A N 0.389 123.239 122.820 0.051 0.000 1.933 266 A HA 0.068 4.388 4.320 0.000 0.000 0.218 266 A C 2.331 179.982 177.584 0.111 0.000 1.175 266 A CA 2.003 54.117 52.037 0.129 0.000 0.628 266 A CB -0.717 18.369 19.000 0.144 0.000 0.814 266 A HN 0.570 nan 8.150 nan 0.000 0.444 267 A N -0.466 122.382 122.820 0.046 0.000 1.898 267 A HA 0.015 4.336 4.320 0.000 0.000 0.216 267 A C 2.178 179.765 177.584 0.006 0.000 1.181 267 A CA 1.331 53.385 52.037 0.028 0.000 0.620 267 A CB -0.559 18.459 19.000 0.030 0.000 0.819 267 A HN 0.510 nan 8.150 nan 0.000 0.442 268 L N -0.561 120.660 121.223 -0.002 0.000 2.083 268 L HA -0.191 4.150 4.340 0.000 0.000 0.209 268 L C 2.559 179.426 176.870 -0.005 0.000 1.083 268 L CA 2.177 57.012 54.840 -0.008 0.000 0.752 268 L CB -0.338 41.766 42.059 0.074 0.000 0.899 268 L HN 0.525 nan 8.230 nan 0.000 0.433 269 K N 0.058 120.516 120.400 0.097 0.000 2.063 269 K HA -0.295 4.026 4.320 0.000 0.000 0.208 269 K C 1.987 178.557 176.600 -0.049 0.000 1.048 269 K CA 2.051 58.350 56.287 0.021 0.000 0.928 269 K CB -0.091 32.487 32.500 0.131 0.000 0.713 269 K HN 0.359 nan 8.250 nan 0.000 0.442 270 E N 0.297 120.508 120.200 0.019 0.000 2.106 270 E HA -0.145 4.205 4.350 0.000 0.000 0.192 270 E C 2.052 178.645 176.600 -0.010 0.000 0.984 270 E CA 0.734 57.156 56.400 0.037 0.000 0.806 270 E CB 0.045 29.801 29.700 0.093 0.000 0.750 270 E HN 0.315 nan 8.360 nan 0.000 0.458 271 L N 0.492 121.688 121.223 -0.046 0.000 2.056 271 L HA -0.190 4.151 4.340 0.000 0.000 0.207 271 L C 2.458 179.251 176.870 -0.129 0.000 1.078 271 L CA 0.795 55.605 54.840 -0.051 0.000 0.749 271 L CB -0.274 41.733 42.059 -0.088 0.000 0.901 271 L HN 0.246 nan 8.230 nan 0.000 0.433 272 L N -0.921 120.124 121.223 -0.296 0.000 2.056 272 L HA -0.211 4.129 4.340 0.000 0.000 0.207 272 L C 2.649 179.179 176.870 -0.566 0.000 1.078 272 L CA 1.291 55.763 54.840 -0.614 0.000 0.749 272 L CB -0.454 40.955 42.059 -1.083 0.000 0.901 272 L HN 0.335 nan 8.230 nan 0.000 0.433 273 Q N -0.371 119.233 119.800 -0.328 0.000 2.123 273 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 273 Q C 1.301 177.310 176.000 0.016 0.000 0.966 273 Q CA 0.998 56.758 55.803 -0.072 0.000 0.845 273 Q CB 0.057 28.790 28.738 -0.008 0.000 0.907 273 Q HN 0.520 nan 8.270 nan 0.000 0.439 274 N N -0.497 118.209 118.700 0.010 0.000 2.205 274 N HA 0.131 4.872 4.740 0.000 0.000 0.201 274 N C 0.449 176.000 175.510 0.068 0.000 1.128 274 N CA 0.839 53.922 53.050 0.055 0.000 0.867 274 N CB 1.505 40.038 38.487 0.076 0.000 0.996 274 N HN 0.211 nan 8.380 nan 0.000 0.503 275 G N 1.537 110.369 108.800 0.053 0.000 2.796 275 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 275 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 275 G C 0.386 175.375 174.900 0.148 0.000 1.381 275 G CA -0.122 45.028 45.100 0.082 0.000 0.867 275 G HN 0.178 nan 8.290 nan 0.000 0.552 276 M N 0.972 120.676 119.600 0.174 0.000 2.428 276 M HA 0.146 4.626 4.480 0.000 0.000 0.239 276 M C 1.089 177.461 176.300 0.120 0.000 1.121 276 M CA 0.341 55.810 55.300 0.282 0.000 1.019 276 M CB -0.193 32.593 32.600 0.310 0.000 1.485 276 M HN 0.633 nan 8.290 nan 0.000 0.484 277 N N 1.309 120.050 118.700 0.069 0.000 2.727 277 N HA -0.192 4.549 4.740 0.000 0.000 0.249 277 N C 0.795 176.277 175.510 -0.048 0.000 1.048 277 N CA 1.017 54.067 53.050 0.001 0.000 0.714 277 N CB -1.955 36.518 38.487 -0.023 0.000 0.959 277 N HN 0.748 nan 8.380 nan 0.000 0.544 278 G N -1.147 107.643 108.800 -0.017 0.000 2.162 278 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 278 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 278 G C 0.350 175.206 174.900 -0.074 0.000 0.976 278 G CA 0.848 45.928 45.100 -0.033 0.000 0.655 278 G HN 0.611 nan 8.290 nan 0.000 0.533 279 R N -0.166 120.261 120.500 -0.122 0.000 2.541 279 R HA 0.724 5.064 4.340 0.000 0.000 0.254 279 R C 0.547 176.863 176.300 0.026 0.000 1.130 279 R CA 0.254 56.222 56.100 -0.220 0.000 1.152 279 R CB 0.754 30.596 30.300 -0.765 0.000 1.222 279 R HN 0.429 nan 8.270 nan 0.000 0.579 280 T N -2.115 112.495 114.554 0.094 0.000 2.896 280 T HA 0.640 4.990 4.350 0.000 0.000 0.297 280 T C -0.306 174.641 174.700 0.412 0.000 1.108 280 T CA -0.809 61.436 62.100 0.242 0.000 1.004 280 T CB 1.227 70.184 68.868 0.148 0.000 1.159 280 T HN 0.362 nan 8.240 nan 0.000 0.499 281 I N 2.343 123.109 120.570 0.326 0.000 2.447 281 I HA 0.350 4.520 4.170 0.000 0.000 0.287 281 I C 0.166 176.280 176.117 -0.005 0.000 1.023 281 I CA -1.114 60.249 61.300 0.104 0.000 1.083 281 I CB 1.664 39.507 38.000 -0.262 0.000 1.245 281 I HN 0.784 nan 8.210 nan 0.000 0.434 282 L N 6.628 127.801 121.223 -0.083 0.000 3.737 282 L HA -0.317 4.024 4.340 0.000 0.000 0.418 282 L C 1.262 178.218 176.870 0.143 0.000 1.216 282 L CA 0.813 55.626 54.840 -0.044 0.000 0.915 282 L CB -1.679 40.246 42.059 -0.222 0.000 1.834 282 L HN 1.165 nan 8.230 nan 0.000 0.943 283 G N -1.355 107.530 108.800 0.141 0.000 2.234 283 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 283 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 283 G C 0.320 175.332 174.900 0.187 0.000 0.987 283 G CA 0.623 45.812 45.100 0.148 0.000 0.625 283 G HN 0.677 nan 8.290 nan 0.000 0.532 284 S N -0.030 115.840 115.700 0.284 0.000 2.586 284 S HA 0.592 5.063 4.470 0.000 0.000 0.274 284 S C 1.631 176.388 174.600 0.262 0.000 1.281 284 S CA 0.977 59.351 58.200 0.290 0.000 1.035 284 S CB 1.312 64.762 63.200 0.416 0.000 0.962 284 S HN 1.091 nan 8.310 nan 0.000 0.512 285 T N 1.703 116.361 114.554 0.174 0.000 3.040 285 T HA 0.278 4.628 4.350 0.000 0.000 0.250 285 T C 0.725 175.509 174.700 0.139 0.000 1.058 285 T CA -0.023 62.168 62.100 0.151 0.000 0.988 285 T CB -0.694 68.231 68.868 0.094 0.000 0.993 285 T HN 0.662 nan 8.240 nan 0.000 0.519 286 I N -1.475 119.158 120.570 0.105 0.000 3.023 286 I HA 0.641 4.811 4.170 0.000 0.000 0.312 286 I C -0.902 175.185 176.117 -0.051 0.000 1.056 286 I CA -2.077 59.244 61.300 0.036 0.000 1.033 286 I CB 1.754 39.739 38.000 -0.025 0.000 1.233 286 I HN -0.172 nan 8.210 nan 0.000 0.462 287 L N 2.389 123.550 121.223 -0.102 0.000 2.315 287 L HA 0.346 4.686 4.340 0.000 0.000 0.283 287 L C -0.008 176.501 176.870 -0.603 0.000 1.089 287 L CA -0.100 54.568 54.840 -0.286 0.000 0.833 287 L CB 0.415 42.483 42.059 0.015 0.000 1.170 287 L HN 0.603 nan 8.230 nan 0.000 0.442 288 E N 2.989 122.357 120.200 -1.386 0.000 2.259 288 E HA 0.058 4.408 4.350 0.000 0.000 0.281 288 E C -0.114 176.110 176.600 -0.627 0.000 1.027 288 E CA -0.358 55.430 56.400 -1.021 0.000 0.838 288 E CB 0.921 29.832 29.700 -1.314 0.000 1.066 288 E HN 0.550 nan 8.360 nan 0.000 0.401 289 D N 3.051 123.238 120.400 -0.355 0.000 2.501 289 D HA 0.010 4.650 4.640 0.000 0.000 0.224 289 D C -0.244 175.944 176.300 -0.186 0.000 1.202 289 D CA -0.042 53.828 54.000 -0.216 0.000 0.829 289 D CB 0.104 40.766 40.800 -0.230 0.000 1.023 289 D HN 0.526 nan 8.370 nan 0.000 0.499 290 E N 0.108 120.141 120.200 -0.278 0.000 2.423 290 E HA 0.181 4.531 4.350 0.000 0.000 0.198 290 E C -0.765 175.493 176.600 -0.570 0.000 1.038 290 E CA -0.213 55.938 56.400 -0.416 0.000 1.011 290 E CB 0.176 29.556 29.700 -0.532 0.000 1.118 290 E HN 0.232 nan 8.360 nan 0.000 0.451 291 F N 0.640 120.593 119.950 0.005 0.000 2.539 291 F HA 0.153 4.680 4.527 0.000 0.000 0.328 291 F C 0.825 176.689 175.800 0.108 0.000 1.148 291 F CA -1.057 57.004 58.000 0.102 0.000 0.940 291 F CB 1.603 40.782 39.000 0.297 0.000 1.194 291 F HN -0.192 nan 8.300 nan 0.000 0.438 292 T N -0.034 114.675 114.554 0.258 0.000 2.816 292 T HA 0.297 4.647 4.350 0.000 0.000 0.282 292 T C -2.112 172.732 174.700 0.239 0.000 0.993 292 T CA -1.849 60.378 62.100 0.211 0.000 0.994 292 T CB 1.528 70.520 68.868 0.206 0.000 1.025 292 T HN 0.221 nan 8.240 nan 0.000 0.529 293 P HA -0.004 nan 4.420 nan 0.000 0.218 293 P C 1.120 178.544 177.300 0.206 0.000 1.149 293 P CA 0.513 63.718 63.100 0.174 0.000 0.817 293 P CB -0.105 31.676 31.700 0.135 0.000 0.785 294 F N 0.973 120.980 119.950 0.094 0.000 2.186 294 F HA -0.136 4.391 4.527 0.001 0.000 0.299 294 F C 1.542 177.405 175.800 0.106 0.000 1.090 294 F CA 1.496 59.547 58.000 0.086 0.000 1.307 294 F CB -0.704 38.346 39.000 0.083 0.000 1.019 294 F HN -0.162 nan 8.300 nan 0.000 0.489 295 D N -0.009 120.411 120.400 0.034 0.000 2.144 295 D HA -0.142 4.498 4.640 0.000 0.000 0.199 295 D C 2.568 178.869 176.300 0.002 0.000 0.984 295 D CA 1.445 55.423 54.000 -0.037 0.000 0.834 295 D CB -0.560 40.356 40.800 0.193 0.000 0.955 295 D HN 0.251 nan 8.370 nan 0.000 0.465 296 V N 1.376 121.364 119.914 0.122 0.000 2.307 296 V HA -0.202 3.918 4.120 0.000 0.000 0.245 296 V C 2.800 178.918 176.094 0.040 0.000 1.045 296 V CA 1.671 64.065 62.300 0.156 0.000 1.024 296 V CB -0.641 31.267 31.823 0.142 0.000 0.651 296 V HN 0.169 nan 8.190 nan 0.000 0.449 297 V N -0.019 119.883 119.914 -0.019 0.000 2.490 297 V HA -0.235 3.885 4.120 0.000 0.000 0.250 297 V C 2.432 178.459 176.094 -0.111 0.000 1.061 297 V CA 2.330 64.604 62.300 -0.043 0.000 1.064 297 V CB -1.036 30.784 31.823 -0.005 0.000 0.670 297 V HN 0.552 nan 8.190 nan 0.000 0.461 298 R N 0.164 120.512 120.500 -0.253 0.000 2.073 298 R HA -0.150 4.190 4.340 0.000 0.000 0.229 298 R C 2.486 178.680 176.300 -0.175 0.000 1.120 298 R CA 1.967 57.881 56.100 -0.311 0.000 0.967 298 R CB -0.366 29.574 30.300 -0.600 0.000 0.862 298 R HN 0.672 nan 8.270 nan 0.000 0.436 299 Q N -0.626 119.093 119.800 -0.135 0.000 2.212 299 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 299 Q C 1.434 177.418 176.000 -0.027 0.000 0.950 299 Q CA 1.149 56.886 55.803 -0.109 0.000 0.863 299 Q CB 0.341 28.962 28.738 -0.195 0.000 0.944 299 Q HN 0.475 nan 8.270 nan 0.000 0.465 300 C N -0.167 119.147 119.300 0.024 0.000 2.673 300 C HA 0.281 4.742 4.460 0.000 0.000 0.264 300 C C 0.751 175.742 174.990 0.002 0.000 1.304 300 C CA -0.211 58.828 59.018 0.035 0.000 1.727 300 C CB 0.224 27.994 27.740 0.051 0.000 1.932 300 C HN 0.194 nan 8.230 nan 0.000 0.563 301 S N -0.008 115.683 115.700 -0.015 0.000 2.630 301 S HA 0.467 4.937 4.470 0.000 0.000 0.173 301 S C 0.349 174.939 174.600 -0.017 0.000 1.048 301 S CA 0.260 58.453 58.200 -0.012 0.000 1.172 301 S CB 0.254 63.450 63.200 -0.007 0.000 1.638 301 S HN 0.813 nan 8.310 nan 0.000 0.429 302 G N 0.000 108.785 108.800 -0.025 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925