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 2f6y_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.678 176.600 0.130 0.000 1.382 2 E CA 0.000 56.449 56.400 0.082 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 M N 2.024 121.710 119.600 0.143 0.000 2.117 3 M HA -0.022 4.457 4.480 -0.002 0.000 0.262 3 M C 1.589 178.094 176.300 0.341 0.000 1.065 3 M CA 1.734 57.187 55.300 0.255 0.000 1.114 3 M CB -0.225 32.453 32.600 0.130 0.000 1.361 3 M HN 0.497 nan 8.290 nan 0.000 0.408 4 E N 1.145 121.470 120.200 0.208 0.000 2.072 4 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 4 E C 2.180 178.907 176.600 0.212 0.000 0.985 4 E CA 1.115 57.630 56.400 0.192 0.000 0.801 4 E CB 0.023 29.774 29.700 0.086 0.000 0.750 4 E HN 0.548 nan 8.360 nan 0.000 0.452 5 K N 0.886 121.376 120.400 0.150 0.000 2.001 5 K HA -0.280 4.039 4.320 -0.002 0.000 0.214 5 K C 2.185 178.857 176.600 0.120 0.000 1.050 5 K CA 1.946 58.302 56.287 0.115 0.000 0.934 5 K CB -0.214 32.333 32.500 0.078 0.000 0.718 5 K HN 0.122 nan 8.250 nan 0.000 0.443 6 E N -0.303 119.979 120.200 0.138 0.000 2.086 6 E HA -0.252 4.096 4.350 -0.002 0.000 0.200 6 E C 1.976 178.600 176.600 0.041 0.000 1.012 6 E CA 1.688 58.144 56.400 0.092 0.000 0.812 6 E CB -0.285 29.512 29.700 0.162 0.000 0.743 6 E HN 0.383 nan 8.360 nan 0.000 0.453 7 F N 1.895 121.875 119.950 0.050 0.000 2.091 7 F HA -0.252 4.274 4.527 -0.002 0.000 0.299 7 F C 2.250 178.084 175.800 0.056 0.000 1.103 7 F CA 2.028 60.065 58.000 0.062 0.000 1.228 7 F CB -0.028 39.092 39.000 0.201 0.000 0.984 7 F HN 0.044 nan 8.300 nan 0.000 0.477 8 E N 0.130 120.502 120.200 0.287 0.000 2.047 8 E HA -0.313 4.036 4.350 -0.002 0.000 0.191 8 E C 2.138 178.728 176.600 -0.018 0.000 0.987 8 E CA 1.403 57.899 56.400 0.159 0.000 0.799 8 E CB -0.899 28.905 29.700 0.173 0.000 0.752 8 E HN 0.678 nan 8.360 nan 0.000 0.449 9 Q N 1.138 120.912 119.800 -0.042 0.000 2.133 9 Q HA -0.207 4.132 4.340 -0.002 0.000 0.208 9 Q C 2.196 178.059 176.000 -0.228 0.000 0.991 9 Q CA 1.717 57.455 55.803 -0.109 0.000 0.867 9 Q CB -0.266 28.421 28.738 -0.085 0.000 0.911 9 Q HN 0.295 nan 8.270 nan 0.000 0.417 10 I N 0.493 120.822 120.570 -0.402 0.000 2.353 10 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 10 I C 1.800 177.574 176.117 -0.572 0.000 1.119 10 I CA 1.080 61.958 61.300 -0.703 0.000 1.417 10 I CB -0.226 36.906 38.000 -1.446 0.000 1.078 10 I HN 0.236 nan 8.210 nan 0.000 0.421 11 D N 0.853 121.034 120.400 -0.364 0.000 2.117 11 D HA -0.187 4.452 4.640 -0.002 0.000 0.198 11 D C 2.125 178.380 176.300 -0.076 0.000 0.982 11 D CA 1.154 55.091 54.000 -0.105 0.000 0.828 11 D CB 0.037 40.785 40.800 -0.086 0.000 0.967 11 D HN 0.115 nan 8.370 nan 0.000 0.464 12 K N 0.162 120.511 120.400 -0.085 0.000 2.002 12 K HA -0.109 4.209 4.320 -0.002 0.000 0.209 12 K C 1.925 178.484 176.600 -0.068 0.000 1.048 12 K CA 1.684 57.941 56.287 -0.051 0.000 0.930 12 K CB -0.101 32.378 32.500 -0.036 0.000 0.714 12 K HN 0.123 nan 8.250 nan 0.000 0.438 13 S N -0.552 115.082 115.700 -0.110 0.000 2.555 13 S HA 0.044 4.513 4.470 -0.002 0.000 0.230 13 S C 1.133 175.672 174.600 -0.102 0.000 0.978 13 S CA 0.512 58.648 58.200 -0.107 0.000 0.934 13 S CB -0.321 62.800 63.200 -0.131 0.000 0.766 13 S HN 0.548 nan 8.310 nan 0.000 0.533 14 G N 1.541 110.278 108.800 -0.105 0.000 2.338 14 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.296 14 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.296 14 G C 0.237 175.087 174.900 -0.084 0.000 1.040 14 G CA 0.368 45.434 45.100 -0.056 0.000 1.004 14 G HN 1.419 nan 8.290 nan 0.000 0.509 15 S N -2.299 113.266 115.700 -0.226 0.000 2.711 15 S HA 0.297 4.766 4.470 -0.002 0.000 0.247 15 S C 1.186 175.630 174.600 -0.261 0.000 1.079 15 S CA 0.112 58.184 58.200 -0.213 0.000 1.050 15 S CB -0.173 62.898 63.200 -0.215 0.000 0.885 15 S HN 0.494 nan 8.310 nan 0.000 0.498 16 W N 1.860 123.106 121.300 -0.090 0.000 2.358 16 W HA -0.041 4.620 4.660 0.002 0.000 0.303 16 W C 2.683 179.217 176.519 0.025 0.000 1.208 16 W CA 1.173 58.475 57.345 -0.071 0.000 1.274 16 W CB -0.389 29.003 29.460 -0.112 0.000 1.138 16 W HN 0.553 nan 8.180 nan 0.000 0.515 17 A N 0.486 123.443 122.820 0.229 0.000 1.892 17 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 17 A C 2.042 179.719 177.584 0.155 0.000 1.188 17 A CA 2.742 54.897 52.037 0.197 0.000 0.631 17 A CB -1.323 17.751 19.000 0.123 0.000 0.822 17 A HN 0.238 nan 8.150 nan 0.000 0.447 18 A N -0.314 122.544 122.820 0.063 0.000 1.872 18 A HA 0.042 4.361 4.320 -0.002 0.000 0.214 18 A C 2.043 179.633 177.584 0.011 0.000 1.187 18 A CA 1.350 53.394 52.037 0.012 0.000 0.614 18 A CB -0.466 18.512 19.000 -0.036 0.000 0.826 18 A HN 0.392 nan 8.150 nan 0.000 0.442 19 I N -1.170 119.394 120.570 -0.010 0.000 2.118 19 I HA -0.274 3.895 4.170 -0.002 0.000 0.241 19 I C 2.453 178.654 176.117 0.140 0.000 1.070 19 I CA 1.974 63.280 61.300 0.009 0.000 1.327 19 I CB -1.488 36.440 38.000 -0.119 0.000 1.034 19 I HN 0.561 nan 8.210 nan 0.000 0.405 20 Y N 2.140 122.507 120.300 0.112 0.000 2.165 20 Y HA -0.266 4.282 4.550 -0.002 0.000 0.286 20 Y C 2.734 178.696 175.900 0.104 0.000 1.155 20 Y CA 1.716 59.902 58.100 0.142 0.000 1.164 20 Y CB -0.334 38.229 38.460 0.172 0.000 0.978 20 Y HN 0.212 nan 8.280 nan 0.000 0.513 21 Q N 0.317 120.080 119.800 -0.061 0.000 2.124 21 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 21 Q C 1.814 177.764 176.000 -0.083 0.000 0.977 21 Q CA 1.650 57.377 55.803 -0.128 0.000 0.850 21 Q CB -0.524 28.198 28.738 -0.025 0.000 0.901 21 Q HN 0.589 nan 8.270 nan 0.000 0.429 22 D N 0.449 120.826 120.400 -0.038 0.000 2.123 22 D HA -0.125 4.513 4.640 -0.002 0.000 0.196 22 D C 2.051 178.361 176.300 0.017 0.000 0.992 22 D CA 0.788 54.786 54.000 -0.004 0.000 0.833 22 D CB -0.230 40.566 40.800 -0.007 0.000 0.954 22 D HN 0.252 nan 8.370 nan 0.000 0.455 23 I N 0.812 121.371 120.570 -0.019 0.000 2.208 23 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 23 I C 2.547 178.627 176.117 -0.062 0.000 1.097 23 I CA 1.103 62.397 61.300 -0.010 0.000 1.363 23 I CB -0.076 37.951 38.000 0.044 0.000 1.051 23 I HN -0.084 nan 8.210 nan 0.000 0.413 24 R N -0.618 119.774 120.500 -0.180 0.000 2.081 24 R HA -0.213 4.126 4.340 -0.002 0.000 0.235 24 R C 2.426 178.701 176.300 -0.043 0.000 1.131 24 R CA 1.487 57.501 56.100 -0.145 0.000 0.960 24 R CB -0.767 29.396 30.300 -0.228 0.000 0.856 24 R HN 0.516 nan 8.270 nan 0.000 0.436 25 H N 0.980 119.992 119.070 -0.095 0.000 2.353 25 H HA -0.082 4.473 4.556 -0.002 0.000 0.300 25 H C 1.325 176.620 175.328 -0.056 0.000 1.090 25 H CA 1.315 57.325 56.048 -0.064 0.000 1.327 25 H CB 0.386 30.115 29.762 -0.055 0.000 1.383 25 H HN 0.138 nan 8.280 nan 0.000 0.508 26 E N 0.682 120.879 120.200 -0.005 0.000 2.481 26 E HA 0.103 4.452 4.350 -0.002 0.000 0.195 26 E C 0.668 177.220 176.600 -0.081 0.000 1.047 26 E CA 0.228 56.597 56.400 -0.053 0.000 0.867 26 E CB 0.043 29.766 29.700 0.039 0.000 0.858 26 E HN 0.405 nan 8.360 nan 0.000 0.513 27 A N 1.426 124.207 122.820 -0.065 0.000 2.498 27 A HA 0.112 4.430 4.320 -0.002 0.000 0.239 27 A C 0.595 178.118 177.584 -0.101 0.000 1.068 27 A CA -0.069 51.947 52.037 -0.034 0.000 0.766 27 A CB 0.282 19.287 19.000 0.008 0.000 1.003 27 A HN 0.029 nan 8.150 nan 0.000 0.497 28 S N 0.634 116.268 115.700 -0.110 0.000 2.566 28 S HA 0.191 4.660 4.470 -0.002 0.000 0.280 28 S C -0.073 174.295 174.600 -0.387 0.000 1.343 28 S CA 0.302 58.288 58.200 -0.356 0.000 1.036 28 S CB 0.326 63.308 63.200 -0.365 0.000 0.866 28 S HN 0.722 nan 8.310 nan 0.000 0.526 29 D N 1.036 121.025 120.400 -0.685 0.000 2.421 29 D HA 0.501 5.140 4.640 -0.002 0.000 0.254 29 D C -1.427 174.446 176.300 -0.712 0.000 1.238 29 D CA -0.336 53.399 54.000 -0.441 0.000 0.919 29 D CB 0.193 40.835 40.800 -0.263 0.000 1.152 29 D HN 0.177 nan 8.370 nan 0.000 0.552 30 F N 2.772 122.411 119.950 -0.518 0.000 2.579 30 F HA 0.579 5.105 4.527 -0.002 0.000 0.324 30 F C -1.680 174.042 175.800 -0.130 0.000 1.058 30 F CA -1.978 55.724 58.000 -0.497 0.000 0.944 30 F CB 1.364 39.868 39.000 -0.826 0.000 1.245 30 F HN 0.102 nan 8.300 nan 0.000 0.477 31 P HA 0.155 nan 4.420 nan 0.000 0.275 31 P C -0.791 176.686 177.300 0.295 0.000 1.228 31 P CA -0.245 62.977 63.100 0.204 0.000 0.786 31 P CB 0.792 32.572 31.700 0.134 0.000 0.927 32 C N 2.792 122.238 119.300 0.242 0.000 2.808 32 C HA 0.312 4.771 4.460 -0.002 0.000 0.261 32 C C 2.132 177.186 174.990 0.107 0.000 1.574 32 C CA -0.452 58.691 59.018 0.207 0.000 1.611 32 C CB -1.417 26.445 27.740 0.203 0.000 2.726 32 C HN 0.719 nan 8.230 nan 0.000 0.528 33 R N 0.900 121.453 120.500 0.088 0.000 2.094 33 R HA -0.134 4.204 4.340 -0.002 0.000 0.239 33 R C 1.873 178.170 176.300 -0.004 0.000 1.137 33 R CA 1.875 57.999 56.100 0.040 0.000 0.943 33 R CB -0.176 30.150 30.300 0.044 0.000 0.850 33 R HN 0.507 nan 8.270 nan 0.000 0.433 34 V N 0.693 120.612 119.914 0.008 0.000 2.295 34 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 34 V C 2.490 178.416 176.094 -0.281 0.000 1.049 34 V CA 1.873 64.135 62.300 -0.064 0.000 1.024 34 V CB -0.887 30.961 31.823 0.041 0.000 0.648 34 V HN 0.487 nan 8.190 nan 0.000 0.447 35 A N -0.269 122.408 122.820 -0.238 0.000 1.948 35 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 35 A C 2.090 179.480 177.584 -0.323 0.000 1.177 35 A CA 1.761 53.531 52.037 -0.446 0.000 0.636 35 A CB -0.354 18.655 19.000 0.015 0.000 0.815 35 A HN 0.441 nan 8.150 nan 0.000 0.449 36 K N -0.336 119.972 120.400 -0.153 0.000 2.444 36 K HA 0.260 4.579 4.320 -0.002 0.000 0.193 36 K C 0.164 176.707 176.600 -0.095 0.000 1.024 36 K CA -0.105 56.128 56.287 -0.090 0.000 1.077 36 K CB -0.421 32.064 32.500 -0.026 0.000 0.833 36 K HN 0.494 nan 8.250 nan 0.000 0.517 37 L N 2.226 123.367 121.223 -0.136 0.000 2.525 37 L HA -0.015 4.324 4.340 -0.002 0.000 0.278 37 L C -1.118 175.698 176.870 -0.090 0.000 1.218 37 L CA -1.087 53.692 54.840 -0.101 0.000 0.878 37 L CB 0.049 42.044 42.059 -0.107 0.000 1.127 37 L HN -0.112 nan 8.230 nan 0.000 0.492 38 P HA -0.242 nan 4.420 nan 0.000 0.218 38 P C 1.119 178.395 177.300 -0.040 0.000 1.154 38 P CA 1.548 64.625 63.100 -0.038 0.000 0.872 38 P CB 0.054 31.741 31.700 -0.022 0.000 0.790 39 K N -1.699 118.675 120.400 -0.044 0.000 2.442 39 K HA -0.039 4.280 4.320 -0.002 0.000 0.198 39 K C 1.108 177.685 176.600 -0.038 0.000 1.042 39 K CA 1.231 57.500 56.287 -0.029 0.000 0.958 39 K CB -0.509 31.980 32.500 -0.018 0.000 0.766 39 K HN 0.089 nan 8.250 nan 0.000 0.474 40 N N 1.188 119.830 118.700 -0.096 0.000 2.236 40 N HA 0.011 4.750 4.740 -0.002 0.000 0.196 40 N C 0.895 176.361 175.510 -0.073 0.000 1.114 40 N CA 0.196 53.169 53.050 -0.128 0.000 0.859 40 N CB 0.537 38.755 38.487 -0.449 0.000 0.982 40 N HN 0.308 nan 8.380 nan 0.000 0.493 41 K N 1.857 122.226 120.400 -0.051 0.000 2.089 41 K HA -0.163 4.155 4.320 -0.002 0.000 0.210 41 K C 1.116 177.721 176.600 0.008 0.000 1.048 41 K CA 1.744 58.018 56.287 -0.022 0.000 0.926 41 K CB 0.097 32.588 32.500 -0.015 0.000 0.714 41 K HN 0.187 nan 8.250 nan 0.000 0.448 42 N N -0.025 118.688 118.700 0.022 0.000 2.383 42 N HA -0.062 4.677 4.740 -0.002 0.000 0.192 42 N C 0.682 176.228 175.510 0.059 0.000 1.141 42 N CA 0.447 53.515 53.050 0.030 0.000 0.851 42 N CB 0.124 38.629 38.487 0.029 0.000 0.976 42 N HN 0.190 nan 8.380 nan 0.000 0.465 43 R N -0.651 119.908 120.500 0.099 0.000 2.362 43 R HA 0.232 4.571 4.340 -0.002 0.000 0.227 43 R C -0.480 175.920 176.300 0.168 0.000 0.905 43 R CA -0.115 56.088 56.100 0.172 0.000 1.067 43 R CB 0.169 30.655 30.300 0.309 0.000 1.078 43 R HN 0.177 nan 8.270 nan 0.000 0.516 44 N N 0.735 119.499 118.700 0.107 0.000 2.372 44 N HA 0.117 4.855 4.740 -0.002 0.000 0.291 44 N C 0.153 175.642 175.510 -0.037 0.000 1.024 44 N CA -0.197 52.897 53.050 0.073 0.000 0.873 44 N CB 2.185 40.727 38.487 0.092 0.000 1.206 44 N HN 0.011 nan 8.380 nan 0.000 0.486 45 R N 1.711 122.132 120.500 -0.132 0.000 2.100 45 R HA 0.054 4.392 4.340 -0.002 0.000 0.220 45 R C -0.410 175.566 176.300 -0.539 0.000 1.091 45 R CA 1.185 57.049 56.100 -0.393 0.000 0.986 45 R CB 0.247 30.209 30.300 -0.563 0.000 0.888 45 R HN 0.482 nan 8.270 nan 0.000 0.444 46 Y N -0.331 119.991 120.300 0.037 0.000 2.361 46 Y HA 0.350 4.899 4.550 -0.002 0.000 0.337 46 Y C 0.665 176.589 175.900 0.040 0.000 0.965 46 Y CA -1.189 56.935 58.100 0.040 0.000 1.091 46 Y CB 1.545 40.031 38.460 0.043 0.000 1.182 46 Y HN -0.168 nan 8.280 nan 0.000 0.450 47 R N 1.224 121.834 120.500 0.184 0.000 2.119 47 R HA -0.181 4.158 4.340 -0.002 0.000 0.246 47 R C 0.558 176.926 176.300 0.114 0.000 1.146 47 R CA 2.245 58.415 56.100 0.116 0.000 0.962 47 R CB 0.035 30.392 30.300 0.096 0.000 0.863 47 R HN 0.880 nan 8.270 nan 0.000 0.442 48 D N -0.899 119.580 120.400 0.132 0.000 2.342 48 D HA 0.022 4.661 4.640 -0.002 0.000 0.221 48 D C -0.390 175.965 176.300 0.092 0.000 1.101 48 D CA -0.004 54.053 54.000 0.095 0.000 0.837 48 D CB 0.504 41.348 40.800 0.074 0.000 0.938 48 D HN -0.056 nan 8.370 nan 0.000 0.508 49 V N 0.548 120.537 119.914 0.124 0.000 2.398 49 V HA 0.413 4.532 4.120 -0.002 0.000 0.282 49 V C -0.415 175.733 176.094 0.089 0.000 1.014 49 V CA -0.591 61.767 62.300 0.097 0.000 0.838 49 V CB 1.412 33.315 31.823 0.133 0.000 1.018 49 V HN 0.024 nan 8.190 nan 0.000 0.432 50 S N 5.752 121.474 115.700 0.037 0.000 2.570 50 S HA 0.714 5.182 4.470 -0.002 0.000 0.286 50 S C -2.907 171.666 174.600 -0.045 0.000 1.099 50 S CA -1.125 57.107 58.200 0.054 0.000 0.913 50 S CB 2.947 66.197 63.200 0.083 0.000 1.085 50 S HN 0.576 nan 8.310 nan 0.000 0.480 51 P HA 0.338 nan 4.420 nan 0.000 0.280 51 P C -0.815 176.492 177.300 0.011 0.000 1.244 51 P CA -0.453 62.600 63.100 -0.078 0.000 0.784 51 P CB 0.129 31.829 31.700 0.001 0.000 0.913 52 F N 1.691 121.680 119.950 0.065 0.000 2.595 52 F HA -0.031 4.495 4.527 -0.002 0.000 0.359 52 F C 1.897 177.703 175.800 0.010 0.000 1.147 52 F CA 0.401 58.441 58.000 0.068 0.000 1.341 52 F CB -0.480 38.541 39.000 0.034 0.000 1.104 52 F HN 0.337 nan 8.300 nan 0.000 0.603 53 D N 0.294 120.859 120.400 0.274 0.000 2.144 53 D HA -0.198 4.441 4.640 -0.002 0.000 0.199 53 D C 2.011 178.376 176.300 0.109 0.000 0.984 53 D CA 1.998 56.096 54.000 0.164 0.000 0.834 53 D CB -0.453 40.434 40.800 0.146 0.000 0.955 53 D HN 0.803 nan 8.370 nan 0.000 0.465 54 H N 0.055 119.162 119.070 0.061 0.000 2.457 54 H HA 0.028 4.583 4.556 -0.002 0.000 0.294 54 H C 1.589 176.947 175.328 0.050 0.000 1.064 54 H CA 1.789 57.823 56.048 -0.024 0.000 1.330 54 H CB -0.150 29.480 29.762 -0.219 0.000 1.395 54 H HN 0.060 nan 8.280 nan 0.000 0.541 55 S N 0.351 115.834 115.700 -0.362 0.000 2.559 55 S HA 0.130 4.599 4.470 -0.002 0.000 0.226 55 S C 0.791 175.367 174.600 -0.040 0.000 1.000 55 S CA -0.785 57.308 58.200 -0.178 0.000 0.948 55 S CB -0.027 63.046 63.200 -0.212 0.000 0.870 55 S HN 0.612 nan 8.310 nan 0.000 0.497 56 R N 1.265 121.752 120.500 -0.022 0.000 2.594 56 R HA 0.367 4.706 4.340 -0.002 0.000 0.272 56 R C -0.336 175.948 176.300 -0.026 0.000 1.074 56 R CA -0.563 55.527 56.100 -0.016 0.000 1.105 56 R CB 0.188 30.509 30.300 0.034 0.000 1.008 56 R HN 0.117 nan 8.270 nan 0.000 0.472 57 I N 2.430 122.957 120.570 -0.073 0.000 2.395 57 I HA 0.153 4.322 4.170 -0.002 0.000 0.289 57 I C 0.362 176.430 176.117 -0.081 0.000 1.023 57 I CA -0.336 60.918 61.300 -0.076 0.000 1.350 57 I CB 1.099 39.024 38.000 -0.126 0.000 1.409 57 I HN 0.634 nan 8.210 nan 0.000 0.507 58 K N 6.517 126.906 120.400 -0.019 0.000 2.213 58 K HA 0.516 4.835 4.320 -0.002 0.000 0.270 58 K C -0.528 176.076 176.600 0.007 0.000 1.002 58 K CA -0.675 55.621 56.287 0.014 0.000 0.868 58 K CB 1.679 34.230 32.500 0.085 0.000 1.093 58 K HN 0.414 nan 8.250 nan 0.000 0.454 59 L N 3.235 124.431 121.223 -0.045 0.000 2.439 59 L HA 0.093 4.432 4.340 -0.002 0.000 0.269 59 L C 0.628 177.552 176.870 0.090 0.000 1.179 59 L CA -0.079 54.718 54.840 -0.073 0.000 0.828 59 L CB 0.182 42.180 42.059 -0.102 0.000 1.106 59 L HN 0.656 nan 8.230 nan 0.000 0.467 60 H N 1.326 120.402 119.070 0.009 0.000 2.672 60 H HA 0.104 4.659 4.556 -0.002 0.000 0.262 60 H C -0.437 174.905 175.328 0.024 0.000 1.577 60 H CA -0.592 55.469 56.048 0.022 0.000 1.183 60 H CB -0.082 29.704 29.762 0.040 0.000 1.546 60 H HN 0.525 nan 8.280 nan 0.000 0.502 61 Q N 1.265 121.131 119.800 0.111 0.000 2.230 61 Q HA 0.146 4.485 4.340 -0.002 0.000 0.253 61 Q C -0.156 175.882 176.000 0.063 0.000 0.919 61 Q CA -1.067 54.779 55.803 0.071 0.000 0.908 61 Q CB 1.516 30.282 28.738 0.047 0.000 1.245 61 Q HN 0.492 nan 8.270 nan 0.000 0.437 62 E N 1.806 122.035 120.200 0.049 0.000 3.048 62 E HA -0.252 4.097 4.350 -0.002 0.000 0.280 62 E C -0.519 176.102 176.600 0.035 0.000 0.905 62 E CA 0.890 57.312 56.400 0.037 0.000 0.977 62 E CB 0.177 29.895 29.700 0.030 0.000 0.954 62 E HN 0.934 nan 8.360 nan 0.000 0.500 63 D N 1.940 122.358 120.400 0.030 0.000 5.089 63 D HA -0.170 4.469 4.640 -0.002 0.000 0.148 63 D C -1.279 175.036 176.300 0.024 0.000 0.593 63 D CA 0.925 54.943 54.000 0.030 0.000 1.184 63 D CB -1.146 39.677 40.800 0.037 0.000 0.856 63 D HN 0.576 nan 8.370 nan 0.000 0.573 64 N N 0.309 119.018 118.700 0.015 0.000 2.549 64 N HA 0.280 5.019 4.740 -0.002 0.000 0.290 64 N C -0.923 174.579 175.510 -0.014 0.000 1.122 64 N CA 0.341 53.397 53.050 0.010 0.000 0.885 64 N CB 1.414 39.906 38.487 0.009 0.000 1.455 64 N HN 0.371 nan 8.380 nan 0.000 0.521 65 D N 1.880 122.292 120.400 0.020 0.000 2.352 65 D HA -0.078 4.561 4.640 -0.002 0.000 0.232 65 D C -0.013 176.285 176.300 -0.003 0.000 1.055 65 D CA 0.182 54.188 54.000 0.010 0.000 0.891 65 D CB -0.474 40.354 40.800 0.046 0.000 0.897 65 D HN 0.444 nan 8.370 nan 0.000 0.529 66 Y N 0.694 120.925 120.300 -0.115 0.000 2.316 66 Y HA 0.470 5.019 4.550 -0.002 0.000 0.331 66 Y C -0.602 175.209 175.900 -0.150 0.000 1.083 66 Y CA -0.989 57.051 58.100 -0.101 0.000 1.206 66 Y CB 0.570 38.989 38.460 -0.067 0.000 1.195 66 Y HN -0.012 nan 8.280 nan 0.000 0.497 67 I N 6.022 125.993 120.570 -0.998 0.000 2.802 67 I HA 0.285 4.454 4.170 -0.002 0.000 0.298 67 I C -1.281 174.166 176.117 -1.116 0.000 1.176 67 I CA -0.986 59.807 61.300 -0.844 0.000 1.025 67 I CB 1.760 39.524 38.000 -0.393 0.000 1.243 67 I HN 0.651 nan 8.210 nan 0.000 0.424 68 N N 6.031 124.330 118.700 -0.669 0.000 2.508 68 N HA 0.516 5.255 4.740 -0.002 0.000 0.253 68 N C -1.275 174.107 175.510 -0.214 0.000 1.145 68 N CA 0.216 53.070 53.050 -0.327 0.000 0.973 68 N CB 0.357 38.814 38.487 -0.050 0.000 1.305 68 N HN 0.681 nan 8.380 nan 0.000 0.506 69 A N 1.741 124.428 122.820 -0.222 0.000 2.577 69 A HA 0.594 4.912 4.320 -0.002 0.000 0.297 69 A C -1.119 176.392 177.584 -0.122 0.000 1.060 69 A CA -0.663 51.278 52.037 -0.159 0.000 0.697 69 A CB 1.019 19.903 19.000 -0.194 0.000 1.281 69 A HN 0.346 nan 8.150 nan 0.000 0.402 70 S N 0.582 116.236 115.700 -0.077 0.000 2.538 70 S HA 0.622 5.091 4.470 -0.002 0.000 0.288 70 S C -0.986 173.608 174.600 -0.010 0.000 1.108 70 S CA -0.499 57.678 58.200 -0.039 0.000 0.971 70 S CB 1.560 64.742 63.200 -0.030 0.000 1.041 70 S HN 1.116 nan 8.310 nan 0.000 0.483 71 L N 4.094 125.320 121.223 0.005 0.000 2.260 71 L HA 0.508 4.847 4.340 -0.002 0.000 0.289 71 L C -1.286 175.559 176.870 -0.043 0.000 1.057 71 L CA -0.241 54.589 54.840 -0.017 0.000 0.811 71 L CB 0.061 42.105 42.059 -0.025 0.000 1.184 71 L HN 0.455 nan 8.230 nan 0.000 0.429 72 I N 5.600 126.127 120.570 -0.071 0.000 2.291 72 I HA 0.293 4.462 4.170 -0.002 0.000 0.290 72 I C 0.178 176.050 176.117 -0.408 0.000 1.050 72 I CA -0.305 60.862 61.300 -0.220 0.000 1.245 72 I CB 0.523 38.566 38.000 0.070 0.000 1.405 72 I HN 0.583 nan 8.210 nan 0.000 0.478 73 K N 7.211 127.034 120.400 -0.963 0.000 2.347 73 K HA 0.416 4.735 4.320 -0.002 0.000 0.262 73 K C -0.754 175.550 176.600 -0.493 0.000 1.052 73 K CA -0.592 55.351 56.287 -0.573 0.000 0.946 73 K CB 0.638 32.900 32.500 -0.397 0.000 1.220 73 K HN 0.320 nan 8.250 nan 0.000 0.450 74 M N 3.980 123.452 119.600 -0.213 0.000 2.261 74 M HA 0.078 4.557 4.480 -0.002 0.000 0.349 74 M C 0.920 177.204 176.300 -0.027 0.000 1.305 74 M CA 0.180 55.447 55.300 -0.055 0.000 1.240 74 M CB 0.596 33.224 32.600 0.046 0.000 1.394 74 M HN 0.731 nan 8.290 nan 0.000 0.438 75 E N 2.547 122.757 120.200 0.016 0.000 2.028 75 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 75 E C 1.375 177.988 176.600 0.022 0.000 0.988 75 E CA 1.404 57.819 56.400 0.024 0.000 0.799 75 E CB 0.329 30.068 29.700 0.066 0.000 0.755 75 E HN 0.756 nan 8.360 nan 0.000 0.447 76 E N -0.401 119.823 120.200 0.040 0.000 2.107 76 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 76 E C 1.815 178.427 176.600 0.020 0.000 0.982 76 E CA 0.761 57.181 56.400 0.032 0.000 0.809 76 E CB -0.030 29.696 29.700 0.043 0.000 0.756 76 E HN 0.288 nan 8.360 nan 0.000 0.459 77 A N 0.454 123.287 122.820 0.022 0.000 2.066 77 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 77 A C 0.824 178.398 177.584 -0.017 0.000 1.157 77 A CA 0.893 52.937 52.037 0.012 0.000 0.670 77 A CB -0.172 18.847 19.000 0.031 0.000 0.804 77 A HN 0.407 nan 8.150 nan 0.000 0.453 78 Q N -1.817 117.965 119.800 -0.029 0.000 2.468 78 Q HA -0.215 4.123 4.340 -0.002 0.000 0.289 78 Q C -0.021 175.920 176.000 -0.098 0.000 1.299 78 Q CA 1.084 56.854 55.803 -0.055 0.000 0.838 78 Q CB -1.516 27.197 28.738 -0.042 0.000 1.195 78 Q HN 0.759 nan 8.270 nan 0.000 0.456 79 R N -0.058 120.360 120.500 -0.136 0.000 2.628 79 R HA 0.613 4.952 4.340 -0.002 0.000 0.288 79 R C -1.171 174.912 176.300 -0.361 0.000 0.980 79 R CA -0.319 55.621 56.100 -0.268 0.000 0.891 79 R CB 1.866 31.969 30.300 -0.327 0.000 1.188 79 R HN 0.059 nan 8.270 nan 0.000 0.450 80 S N 1.899 117.339 115.700 -0.433 0.000 2.607 80 S HA 0.630 5.099 4.470 -0.002 0.000 0.303 80 S C -1.639 172.621 174.600 -0.567 0.000 1.086 80 S CA -0.467 57.500 58.200 -0.387 0.000 0.995 80 S CB 1.023 64.090 63.200 -0.221 0.000 1.084 80 S HN 0.436 nan 8.310 nan 0.000 0.507 81 Y N 0.140 120.399 120.300 -0.069 0.000 2.524 81 Y HA 0.550 5.099 4.550 -0.002 0.000 0.347 81 Y C -0.384 175.485 175.900 -0.053 0.000 1.005 81 Y CA -0.876 57.206 58.100 -0.030 0.000 1.025 81 Y CB 0.975 39.445 38.460 0.017 0.000 1.275 81 Y HN 0.430 nan 8.280 nan 0.000 0.460 82 I N 4.037 124.665 120.570 0.097 0.000 2.312 82 I HA 0.258 4.427 4.170 -0.002 0.000 0.290 82 I C -1.164 174.972 176.117 0.031 0.000 1.008 82 I CA -0.537 60.772 61.300 0.015 0.000 1.226 82 I CB 0.755 38.713 38.000 -0.071 0.000 1.371 82 I HN 0.296 nan 8.210 nan 0.000 0.468 83 L N 6.246 127.482 121.223 0.021 0.000 2.307 83 L HA 0.606 4.945 4.340 -0.002 0.000 0.284 83 L C 0.137 176.997 176.870 -0.017 0.000 1.023 83 L CA 0.108 54.955 54.840 0.011 0.000 0.810 83 L CB 1.706 43.769 42.059 0.007 0.000 1.231 83 L HN 0.500 nan 8.230 nan 0.000 0.423 84 T N 1.664 116.221 114.554 0.006 0.000 2.883 84 T HA 0.438 4.787 4.350 -0.002 0.000 0.301 84 T C -1.034 173.676 174.700 0.017 0.000 1.158 84 T CA -0.686 61.405 62.100 -0.014 0.000 1.007 84 T CB 1.369 70.214 68.868 -0.039 0.000 1.186 84 T HN 0.663 nan 8.240 nan 0.000 0.499 85 Q N 1.469 121.258 119.800 -0.019 0.000 2.417 85 Q HA 0.540 4.879 4.340 -0.002 0.000 0.241 85 Q C 0.592 176.525 176.000 -0.111 0.000 1.008 85 Q CA -0.705 55.095 55.803 -0.006 0.000 0.901 85 Q CB 0.209 28.943 28.738 -0.007 0.000 1.259 85 Q HN 0.759 nan 8.270 nan 0.000 0.489 86 G N 2.333 111.095 108.800 -0.063 0.000 2.272 86 G HA2 0.239 4.198 3.960 -0.002 0.000 0.247 86 G HA3 0.239 4.198 3.960 -0.002 0.000 0.247 86 G C -2.339 172.373 174.900 -0.313 0.000 1.272 86 G CA -0.852 44.099 45.100 -0.248 0.000 0.921 86 G HN 0.502 nan 8.290 nan 0.000 0.495 87 P HA 0.128 nan 4.420 nan 0.000 0.269 87 P C 0.176 177.354 177.300 -0.203 0.000 1.215 87 P CA -0.152 62.709 63.100 -0.398 0.000 0.780 87 P CB 0.820 32.129 31.700 -0.652 0.000 0.898 88 L N 4.380 125.526 121.223 -0.128 0.000 2.431 88 L HA 0.314 4.653 4.340 -0.002 0.000 0.260 88 L C -1.166 175.676 176.870 -0.046 0.000 1.098 88 L CA -1.988 52.807 54.840 -0.075 0.000 0.800 88 L CB 0.506 42.532 42.059 -0.056 0.000 1.210 88 L HN 0.262 nan 8.230 nan 0.000 0.465 89 P HA -0.156 nan 4.420 nan 0.000 0.217 89 P C 0.494 177.791 177.300 -0.005 0.000 1.148 89 P CA 1.252 64.350 63.100 -0.003 0.000 0.828 89 P CB -0.021 31.676 31.700 -0.005 0.000 0.783 90 N N -1.991 116.697 118.700 -0.021 0.000 2.280 90 N HA 0.002 4.741 4.740 -0.002 0.000 0.192 90 N C 0.679 176.103 175.510 -0.143 0.000 1.109 90 N CA 0.856 53.882 53.050 -0.040 0.000 0.855 90 N CB -0.816 37.673 38.487 0.003 0.000 0.974 90 N HN 0.167 nan 8.380 nan 0.000 0.482 91 T N -4.108 110.370 114.554 -0.127 0.000 3.132 91 T HA 0.245 4.594 4.350 -0.002 0.000 0.274 91 T C 1.377 175.961 174.700 -0.193 0.000 1.011 91 T CA -0.318 61.670 62.100 -0.187 0.000 0.899 91 T CB -0.912 67.994 68.868 0.063 0.000 1.089 91 T HN 0.091 nan 8.240 nan 0.000 0.543 92 C N 1.372 120.583 119.300 -0.149 0.000 2.440 92 C HA 0.217 4.676 4.460 -0.002 0.000 0.278 92 C C 3.047 177.866 174.990 -0.286 0.000 1.295 92 C CA 0.853 59.792 59.018 -0.130 0.000 1.738 92 C CB -1.257 26.570 27.740 0.145 0.000 1.987 92 C HN 0.776 nan 8.230 nan 0.000 0.492 93 G N -0.496 108.161 108.800 -0.239 0.000 2.408 93 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.217 93 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.217 93 G C 1.130 175.968 174.900 -0.103 0.000 1.150 93 G CA 0.779 45.751 45.100 -0.214 0.000 0.776 93 G HN 0.736 nan 8.290 nan 0.000 0.542 94 H N -1.292 117.751 119.070 -0.046 0.000 2.387 94 H HA -0.015 4.540 4.556 -0.002 0.000 0.299 94 H C 2.169 177.417 175.328 -0.132 0.000 1.090 94 H CA 0.965 56.971 56.048 -0.071 0.000 1.332 94 H CB -0.097 29.622 29.762 -0.070 0.000 1.386 94 H HN 0.383 nan 8.280 nan 0.000 0.516 95 F N 0.381 120.187 119.950 -0.241 0.000 2.102 95 F HA -0.220 4.305 4.527 -0.002 0.000 0.298 95 F C 1.552 177.051 175.800 -0.501 0.000 1.105 95 F CA 1.358 59.073 58.000 -0.474 0.000 1.239 95 F CB -0.414 38.140 39.000 -0.744 0.000 0.991 95 F HN 0.098 nan 8.300 nan 0.000 0.474 96 W N 0.924 122.178 121.300 -0.075 0.000 2.402 96 W HA -0.080 4.579 4.660 -0.002 0.000 0.286 96 W C 2.580 179.057 176.519 -0.070 0.000 1.221 96 W CA 1.158 58.442 57.345 -0.102 0.000 1.257 96 W CB -0.552 28.805 29.460 -0.171 0.000 1.120 96 W HN 0.140 nan 8.180 nan 0.000 0.551 97 E N 0.830 121.091 120.200 0.101 0.000 2.058 97 E HA -0.314 4.035 4.350 -0.002 0.000 0.194 97 E C 2.146 178.749 176.600 0.006 0.000 0.997 97 E CA 1.796 58.240 56.400 0.074 0.000 0.801 97 E CB -0.390 29.339 29.700 0.048 0.000 0.746 97 E HN 0.305 nan 8.360 nan 0.000 0.450 98 M N 0.363 119.880 119.600 -0.138 0.000 2.117 98 M HA -0.157 4.322 4.480 -0.002 0.000 0.262 98 M C 2.113 178.284 176.300 -0.215 0.000 1.065 98 M CA 1.402 56.563 55.300 -0.232 0.000 1.114 98 M CB 0.016 32.411 32.600 -0.340 0.000 1.361 98 M HN 0.082 nan 8.290 nan 0.000 0.408 99 V N 0.094 119.852 119.914 -0.260 0.000 2.332 99 V HA -0.312 3.806 4.120 -0.002 0.000 0.248 99 V C 2.130 178.244 176.094 0.033 0.000 1.055 99 V CA 2.163 64.374 62.300 -0.149 0.000 1.038 99 V CB -1.054 30.725 31.823 -0.073 0.000 0.651 99 V HN 0.766 nan 8.190 nan 0.000 0.450 100 W N 1.223 122.510 121.300 -0.021 0.000 2.378 100 W HA -0.142 4.516 4.660 -0.002 0.000 0.313 100 W C 2.316 178.815 176.519 -0.033 0.000 1.197 100 W CA 1.965 59.316 57.345 0.010 0.000 1.304 100 W CB -0.168 29.314 29.460 0.037 0.000 1.148 100 W HN 0.357 nan 8.180 nan 0.000 0.494 101 E N -0.192 120.086 120.200 0.130 0.000 2.106 101 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 101 E C 1.971 178.522 176.600 -0.082 0.000 0.984 101 E CA 1.021 57.416 56.400 -0.009 0.000 0.806 101 E CB -0.272 29.235 29.700 -0.323 0.000 0.750 101 E HN 0.224 nan 8.360 nan 0.000 0.458 102 Q N 0.352 120.084 119.800 -0.114 0.000 2.444 102 Q HA 0.032 4.371 4.340 -0.002 0.000 0.206 102 Q C 0.022 175.961 176.000 -0.102 0.000 0.948 102 Q CA 0.277 56.022 55.803 -0.097 0.000 0.946 102 Q CB 0.285 28.954 28.738 -0.115 0.000 1.027 102 Q HN 0.210 nan 8.270 nan 0.000 0.513 103 K N 0.525 120.832 120.400 -0.155 0.000 3.069 103 K HA -0.109 4.210 4.320 -0.002 0.000 0.267 103 K C -0.579 175.954 176.600 -0.111 0.000 1.082 103 K CA 0.339 56.517 56.287 -0.182 0.000 0.782 103 K CB -1.848 30.570 32.500 -0.136 0.000 1.230 103 K HN 0.101 nan 8.250 nan 0.000 0.488 104 S N 0.277 115.916 115.700 -0.102 0.000 2.568 104 S HA 0.111 4.580 4.470 -0.002 0.000 0.282 104 S C 1.258 175.805 174.600 -0.088 0.000 1.338 104 S CA -0.191 57.965 58.200 -0.074 0.000 1.045 104 S CB 1.523 64.677 63.200 -0.075 0.000 0.873 104 S HN 0.473 nan 8.310 nan 0.000 0.516 105 R N 1.514 121.930 120.500 -0.140 0.000 2.307 105 R HA 0.286 4.625 4.340 -0.002 0.000 0.200 105 R C 0.571 176.850 176.300 -0.034 0.000 0.893 105 R CA 0.577 56.544 56.100 -0.222 0.000 1.042 105 R CB 0.084 29.953 30.300 -0.719 0.000 1.059 105 R HN 0.665 nan 8.270 nan 0.000 0.530 106 G N -0.366 108.462 108.800 0.047 0.000 2.620 106 G HA2 0.581 4.540 3.960 -0.002 0.000 0.301 106 G HA3 0.581 4.540 3.960 -0.002 0.000 0.301 106 G C -1.792 173.220 174.900 0.186 0.000 1.347 106 G CA -0.512 44.703 45.100 0.192 0.000 0.971 106 G HN 0.000 nan 8.290 nan 0.000 0.488 107 V N 1.135 121.208 119.914 0.264 0.000 2.577 107 V HA 0.486 4.605 4.120 -0.002 0.000 0.303 107 V C -0.417 175.781 176.094 0.173 0.000 1.042 107 V CA -0.692 61.755 62.300 0.244 0.000 0.872 107 V CB 1.755 33.840 31.823 0.437 0.000 0.998 107 V HN 0.601 nan 8.190 nan 0.000 0.423 108 V N 6.048 125.993 119.914 0.051 0.000 2.370 108 V HA 0.540 4.659 4.120 -0.002 0.000 0.283 108 V C -0.109 175.828 176.094 -0.261 0.000 1.023 108 V CA -0.376 61.873 62.300 -0.085 0.000 0.857 108 V CB 1.555 33.182 31.823 -0.328 0.000 0.985 108 V HN 0.919 nan 8.190 nan 0.000 0.443 109 M N 5.882 125.284 119.600 -0.330 0.000 2.190 109 M HA 0.525 5.004 4.480 -0.002 0.000 0.312 109 M C -0.717 175.403 176.300 -0.300 0.000 0.990 109 M CA -0.390 54.545 55.300 -0.609 0.000 0.927 109 M CB 1.367 33.611 32.600 -0.594 0.000 1.571 109 M HN 0.565 nan 8.290 nan 0.000 0.427 110 L N 4.270 125.257 121.223 -0.393 0.000 2.728 110 L HA 0.279 4.618 4.340 -0.002 0.000 0.238 110 L C 0.341 177.088 176.870 -0.204 0.000 1.143 110 L CA -0.345 54.315 54.840 -0.299 0.000 0.937 110 L CB -0.489 41.212 42.059 -0.596 0.000 1.225 110 L HN 0.731 nan 8.230 nan 0.000 0.507 111 N N -0.172 118.470 118.700 -0.097 0.000 2.545 111 N HA 0.429 5.168 4.740 -0.002 0.000 0.289 111 N C -0.680 174.976 175.510 0.243 0.000 1.279 111 N CA -0.807 52.257 53.050 0.024 0.000 0.824 111 N CB 1.569 40.051 38.487 -0.007 0.000 1.395 111 N HN -0.080 nan 8.380 nan 0.000 0.526 112 R N -0.367 120.273 120.500 0.234 0.000 2.643 112 R HA 0.404 4.743 4.340 -0.002 0.000 0.272 112 R C 1.211 177.655 176.300 0.241 0.000 0.995 112 R CA -0.889 55.395 56.100 0.307 0.000 1.032 112 R CB 1.646 32.081 30.300 0.225 0.000 1.126 112 R HN 0.302 nan 8.270 nan 0.000 0.505 113 V N 1.373 121.442 119.914 0.258 0.000 2.392 113 V HA -0.171 3.948 4.120 -0.002 0.000 0.249 113 V C 0.993 177.159 176.094 0.119 0.000 1.059 113 V CA 1.618 64.023 62.300 0.175 0.000 1.051 113 V CB -0.204 31.694 31.823 0.125 0.000 0.658 113 V HN 0.625 nan 8.190 nan 0.000 0.455 114 M N 0.197 119.864 119.600 0.112 0.000 2.181 114 M HA 0.436 4.915 4.480 -0.002 0.000 0.323 114 M C -1.039 175.318 176.300 0.095 0.000 1.004 114 M CA -0.079 55.274 55.300 0.087 0.000 0.941 114 M CB 1.417 34.057 32.600 0.067 0.000 1.579 114 M HN 0.167 nan 8.290 nan 0.000 0.427 115 E N 3.881 124.136 120.200 0.091 0.000 2.293 115 E HA 0.343 4.692 4.350 -0.002 0.000 0.270 115 E C -1.024 175.626 176.600 0.084 0.000 0.879 115 E CA -0.939 55.515 56.400 0.090 0.000 0.756 115 E CB 1.797 31.552 29.700 0.092 0.000 1.208 115 E HN 0.659 nan 8.360 nan 0.000 0.428 116 K N 1.049 121.495 120.400 0.077 0.000 3.177 116 K HA -0.292 4.027 4.320 -0.002 0.000 0.266 116 K C 0.647 177.284 176.600 0.062 0.000 0.937 116 K CA 0.635 56.963 56.287 0.069 0.000 0.702 116 K CB -1.665 30.882 32.500 0.078 0.000 1.365 116 K HN 1.094 nan 8.250 nan 0.000 0.466 117 G N -1.064 107.770 108.800 0.056 0.000 2.168 117 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.263 117 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.263 117 G C -0.011 174.918 174.900 0.049 0.000 0.977 117 G CA 0.529 45.657 45.100 0.048 0.000 0.659 117 G HN 0.453 nan 8.290 nan 0.000 0.533 118 S N -0.177 115.560 115.700 0.060 0.000 2.568 118 S HA 0.746 5.215 4.470 -0.002 0.000 0.293 118 S C -0.259 174.380 174.600 0.064 0.000 1.089 118 S CA -0.872 57.365 58.200 0.062 0.000 0.945 118 S CB 1.785 65.032 63.200 0.079 0.000 1.077 118 S HN 0.251 nan 8.310 nan 0.000 0.485 119 L N 3.344 124.597 121.223 0.050 0.000 2.295 119 L HA 0.356 4.695 4.340 -0.002 0.000 0.288 119 L C 0.914 177.814 176.870 0.050 0.000 1.079 119 L CA 0.053 54.920 54.840 0.045 0.000 0.830 119 L CB 0.294 42.367 42.059 0.023 0.000 1.200 119 L HN 0.638 nan 8.230 nan 0.000 0.438 120 K N 1.334 121.780 120.400 0.077 0.000 2.404 120 K HA 0.153 4.472 4.320 -0.002 0.000 0.194 120 K C 0.161 176.809 176.600 0.080 0.000 1.023 120 K CA 0.237 56.582 56.287 0.096 0.000 1.094 120 K CB 0.436 33.011 32.500 0.125 0.000 0.841 120 K HN 0.554 nan 8.250 nan 0.000 0.523 121 C N -0.028 119.318 119.300 0.077 0.000 3.247 121 C HA 0.624 5.083 4.460 -0.002 0.000 0.375 121 C C -0.753 174.285 174.990 0.081 0.000 1.102 121 C CA -1.097 57.974 59.018 0.087 0.000 1.227 121 C CB 0.824 28.689 27.740 0.209 0.000 1.586 121 C HN 0.456 nan 8.230 nan 0.000 0.544 122 A N 3.137 125.993 122.820 0.059 0.000 2.346 122 A HA 0.545 4.864 4.320 -0.002 0.000 0.252 122 A C 0.021 177.645 177.584 0.068 0.000 1.089 122 A CA 0.110 52.176 52.037 0.047 0.000 0.797 122 A CB 0.241 19.261 19.000 0.033 0.000 1.047 122 A HN 0.938 nan 8.150 nan 0.000 0.494 123 Q N 0.919 120.676 119.800 -0.071 0.000 2.534 123 Q HA 0.272 4.611 4.340 -0.002 0.000 0.223 123 Q C -0.347 175.517 176.000 -0.225 0.000 1.239 123 Q CA 0.299 55.900 55.803 -0.335 0.000 0.936 123 Q CB -0.481 28.045 28.738 -0.353 0.000 1.457 123 Q HN 0.695 nan 8.270 nan 0.000 0.547 124 Y N 1.240 121.502 120.300 -0.064 0.000 2.457 124 Y HA 0.375 4.923 4.550 -0.002 0.000 0.263 124 Y C -0.540 175.665 175.900 0.509 0.000 1.164 124 Y CA -1.215 57.006 58.100 0.202 0.000 1.274 124 Y CB -0.279 38.191 38.460 0.016 0.000 1.097 124 Y HN 0.372 nan 8.280 nan 0.000 0.523 125 W N 0.493 121.692 121.300 -0.168 0.000 2.950 125 W HA 0.799 5.458 4.660 -0.002 0.000 0.340 125 W C -3.202 173.245 176.519 -0.120 0.000 1.139 125 W CA -3.214 54.069 57.345 -0.104 0.000 1.188 125 W CB 0.824 30.075 29.460 -0.348 0.000 1.426 125 W HN -0.328 nan 8.180 nan 0.000 0.531 126 P HA 0.108 nan 4.420 nan 0.000 0.276 126 P C -0.257 176.973 177.300 -0.116 0.000 1.230 126 P CA 0.213 63.218 63.100 -0.159 0.000 0.776 126 P CB 1.705 33.358 31.700 -0.078 0.000 0.888 127 Q N 1.039 120.728 119.800 -0.185 0.000 2.408 127 Q HA 0.093 4.431 4.340 -0.002 0.000 0.205 127 Q C 0.142 176.132 176.000 -0.016 0.000 0.919 127 Q CA 0.769 56.523 55.803 -0.082 0.000 0.932 127 Q CB 0.308 28.958 28.738 -0.147 0.000 1.058 127 Q HN 0.467 nan 8.270 nan 0.000 0.517 128 K N -0.114 120.264 120.400 -0.038 0.000 2.443 128 K HA 0.169 4.487 4.320 -0.002 0.000 0.252 128 K C -0.338 176.247 176.600 -0.026 0.000 0.933 128 K CA -0.337 55.935 56.287 -0.026 0.000 0.792 128 K CB 1.832 34.308 32.500 -0.041 0.000 1.185 128 K HN -0.155 nan 8.250 nan 0.000 0.425 129 E N 1.629 121.821 120.200 -0.014 0.000 2.065 129 E HA -0.282 4.067 4.350 -0.002 0.000 0.201 129 E C 1.479 178.060 176.600 -0.031 0.000 1.016 129 E CA 1.892 58.281 56.400 -0.018 0.000 0.818 129 E CB 0.142 29.835 29.700 -0.012 0.000 0.749 129 E HN 0.623 nan 8.360 nan 0.000 0.453 130 E N 0.856 121.037 120.200 -0.032 0.000 2.478 130 E HA -0.131 4.217 4.350 -0.002 0.000 0.198 130 E C 0.051 176.621 176.600 -0.050 0.000 1.046 130 E CA 0.741 57.119 56.400 -0.037 0.000 0.870 130 E CB 0.064 29.745 29.700 -0.032 0.000 0.818 130 E HN 0.087 nan 8.360 nan 0.000 0.527 131 K N 2.580 122.945 120.400 -0.059 0.000 2.606 131 K HA 0.088 4.406 4.320 -0.002 0.000 0.196 131 K C 0.045 176.588 176.600 -0.096 0.000 1.048 131 K CA -0.338 55.903 56.287 -0.078 0.000 1.017 131 K CB 0.926 33.377 32.500 -0.081 0.000 1.413 131 K HN 0.193 nan 8.250 nan 0.000 0.568 132 E N 2.917 123.058 120.200 -0.098 0.000 2.392 132 E HA 0.131 4.479 4.350 -0.002 0.000 0.256 132 E C -0.472 176.023 176.600 -0.177 0.000 1.145 132 E CA -0.104 56.224 56.400 -0.120 0.000 0.929 132 E CB 0.961 30.598 29.700 -0.104 0.000 0.998 132 E HN 0.247 nan 8.360 nan 0.000 0.442 133 M N 1.507 120.966 119.600 -0.236 0.000 2.336 133 M HA 0.388 4.867 4.480 -0.002 0.000 0.342 133 M C -0.460 175.519 176.300 -0.536 0.000 1.128 133 M CA -0.751 54.294 55.300 -0.424 0.000 1.016 133 M CB 1.518 33.821 32.600 -0.495 0.000 1.665 133 M HN 0.347 nan 8.290 nan 0.000 0.445 134 I N 3.294 123.524 120.570 -0.565 0.000 2.406 134 I HA 0.351 4.520 4.170 -0.002 0.000 0.290 134 I C -1.162 174.606 176.117 -0.582 0.000 0.999 134 I CA -0.407 60.636 61.300 -0.430 0.000 1.124 134 I CB 1.208 39.073 38.000 -0.225 0.000 1.289 134 I HN 0.578 nan 8.210 nan 0.000 0.441 135 F N 4.739 124.670 119.950 -0.031 0.000 2.293 135 F HA 0.341 4.867 4.527 -0.002 0.000 0.370 135 F C 1.588 177.378 175.800 -0.017 0.000 1.090 135 F CA -0.463 57.536 58.000 -0.002 0.000 1.133 135 F CB 0.704 39.735 39.000 0.051 0.000 1.360 135 F HN 0.439 nan 8.300 nan 0.000 0.489 136 E N 1.725 121.963 120.200 0.063 0.000 2.072 136 E HA -0.174 4.175 4.350 -0.002 0.000 0.190 136 E C 1.856 178.491 176.600 0.057 0.000 0.982 136 E CA 1.402 57.821 56.400 0.032 0.000 0.803 136 E CB -0.124 29.575 29.700 -0.001 0.000 0.755 136 E HN 0.714 nan 8.360 nan 0.000 0.453 137 D N 0.650 121.097 120.400 0.078 0.000 2.170 137 D HA -0.190 4.449 4.640 -0.002 0.000 0.193 137 D C 1.640 177.992 176.300 0.087 0.000 1.004 137 D CA 2.316 56.364 54.000 0.081 0.000 0.860 137 D CB -0.744 40.104 40.800 0.081 0.000 0.931 137 D HN 0.262 nan 8.370 nan 0.000 0.448 138 T N -4.623 109.994 114.554 0.106 0.000 3.092 138 T HA 0.164 4.513 4.350 -0.002 0.000 0.258 138 T C 0.429 175.145 174.700 0.027 0.000 1.031 138 T CA -0.081 62.068 62.100 0.080 0.000 0.925 138 T CB -0.398 68.528 68.868 0.097 0.000 1.036 138 T HN 0.054 nan 8.240 nan 0.000 0.544 139 N N 0.857 119.574 118.700 0.029 0.000 2.714 139 N HA -0.113 4.626 4.740 -0.002 0.000 0.253 139 N C -1.112 174.358 175.510 -0.066 0.000 1.024 139 N CA 0.405 53.441 53.050 -0.024 0.000 0.726 139 N CB -1.706 36.749 38.487 -0.054 0.000 0.908 139 N HN 0.681 nan 8.380 nan 0.000 0.542 140 L N -0.610 120.626 121.223 0.021 0.000 2.371 140 L HA 0.559 4.898 4.340 -0.002 0.000 0.262 140 L C 0.190 177.101 176.870 0.067 0.000 1.006 140 L CA -0.826 54.017 54.840 0.006 0.000 0.818 140 L CB 2.213 44.316 42.059 0.075 0.000 1.354 140 L HN 0.050 nan 8.230 nan 0.000 0.415 141 K N 2.007 122.401 120.400 -0.010 0.000 2.375 141 K HA 0.754 5.073 4.320 -0.002 0.000 0.249 141 K C -1.992 174.572 176.600 -0.060 0.000 0.942 141 K CA -0.676 55.580 56.287 -0.052 0.000 0.806 141 K CB 2.472 34.924 32.500 -0.079 0.000 1.227 141 K HN 0.427 nan 8.250 nan 0.000 0.430 142 L N 2.114 123.275 121.223 -0.103 0.000 2.438 142 L HA 0.531 4.870 4.340 -0.002 0.000 0.270 142 L C -1.653 175.140 176.870 -0.129 0.000 0.972 142 L CA 0.157 54.902 54.840 -0.158 0.000 0.831 142 L CB 2.428 44.332 42.059 -0.258 0.000 1.273 142 L HN 0.680 nan 8.230 nan 0.000 0.405 143 T N 5.258 119.750 114.554 -0.102 0.000 2.879 143 T HA 0.419 4.768 4.350 -0.002 0.000 0.290 143 T C -0.896 173.779 174.700 -0.042 0.000 0.993 143 T CA -0.393 61.667 62.100 -0.066 0.000 0.975 143 T CB 1.447 70.284 68.868 -0.050 0.000 0.981 143 T HN 0.579 nan 8.240 nan 0.000 0.439 144 L N 4.916 126.129 121.223 -0.017 0.000 2.477 144 L HA 0.205 4.544 4.340 -0.002 0.000 0.272 144 L C 0.552 177.422 176.870 -0.000 0.000 1.157 144 L CA 0.319 55.166 54.840 0.012 0.000 0.889 144 L CB -0.129 41.956 42.059 0.043 0.000 1.158 144 L HN 0.598 nan 8.230 nan 0.000 0.473 145 I N 2.376 122.946 120.570 0.000 0.000 2.810 145 I HA 0.184 4.353 4.170 -0.002 0.000 0.262 145 I C 0.836 176.954 176.117 0.001 0.000 1.131 145 I CA 1.056 62.355 61.300 -0.002 0.000 1.453 145 I CB -0.980 37.018 38.000 -0.002 0.000 1.161 145 I HN 0.800 nan 8.210 nan 0.000 0.444 146 S N 0.395 116.097 115.700 0.003 0.000 2.615 146 S HA 0.604 5.072 4.470 -0.002 0.000 0.268 146 S C -1.203 173.400 174.600 0.004 0.000 1.146 146 S CA -0.939 57.263 58.200 0.003 0.000 0.818 146 S CB 2.326 65.525 63.200 -0.001 0.000 1.111 146 S HN 0.246 nan 8.310 nan 0.000 0.465 147 E N -0.025 120.178 120.200 0.004 0.000 2.383 147 E HA 0.658 5.007 4.350 -0.002 0.000 0.275 147 E C -2.109 174.482 176.600 -0.015 0.000 0.918 147 E CA -0.830 55.571 56.400 0.001 0.000 0.764 147 E CB 1.904 31.622 29.700 0.029 0.000 1.252 147 E HN 0.511 nan 8.360 nan 0.000 0.449 148 D N 1.938 122.318 120.400 -0.032 0.000 2.505 148 D HA 0.327 4.966 4.640 -0.002 0.000 0.250 148 D C -1.267 174.968 176.300 -0.107 0.000 1.164 148 D CA -0.430 53.539 54.000 -0.052 0.000 0.870 148 D CB 0.929 41.708 40.800 -0.035 0.000 1.160 148 D HN 0.475 nan 8.370 nan 0.000 0.549 149 I N 4.205 124.708 120.570 -0.112 0.000 2.315 149 I HA 0.286 4.454 4.170 -0.002 0.000 0.291 149 I C 0.739 176.715 176.117 -0.234 0.000 1.006 149 I CA -0.619 60.586 61.300 -0.159 0.000 1.265 149 I CB 0.830 38.779 38.000 -0.085 0.000 1.387 149 I HN 0.069 nan 8.210 nan 0.000 0.475 150 K N 3.179 123.325 120.400 -0.422 0.000 2.354 150 K HA 0.414 4.733 4.320 -0.002 0.000 0.238 150 K C 1.094 177.504 176.600 -0.316 0.000 1.068 150 K CA -0.504 55.512 56.287 -0.452 0.000 0.925 150 K CB 1.233 33.194 32.500 -0.897 0.000 1.286 150 K HN 0.571 nan 8.250 nan 0.000 0.500 151 S N -0.349 115.265 115.700 -0.144 0.000 2.402 151 S HA -0.169 4.299 4.470 -0.002 0.000 0.229 151 S C 1.483 176.118 174.600 0.058 0.000 1.021 151 S CA 1.300 59.512 58.200 0.019 0.000 0.974 151 S CB -0.467 62.830 63.200 0.161 0.000 0.800 151 S HN 0.691 nan 8.310 nan 0.000 0.484 152 Y N -0.059 120.169 120.300 -0.120 0.000 2.717 152 Y HA 0.619 5.168 4.550 -0.002 0.000 0.250 152 Y C -0.182 175.616 175.900 -0.170 0.000 1.149 152 Y CA -2.014 56.008 58.100 -0.131 0.000 1.211 152 Y CB -0.341 38.046 38.460 -0.121 0.000 1.289 152 Y HN 0.361 nan 8.280 nan 0.000 0.552 153 Y N -2.234 117.698 120.300 -0.613 0.000 2.641 153 Y HA 0.798 5.347 4.550 -0.002 0.000 0.333 153 Y C -1.495 174.270 175.900 -0.225 0.000 1.174 153 Y CA -1.687 56.138 58.100 -0.458 0.000 1.057 153 Y CB 1.162 39.333 38.460 -0.480 0.000 1.322 153 Y HN -0.098 nan 8.280 nan 0.000 0.457 154 T N 2.427 116.958 114.554 -0.038 0.000 2.886 154 T HA 0.621 4.970 4.350 -0.002 0.000 0.292 154 T C -1.454 173.308 174.700 0.102 0.000 1.012 154 T CA -0.720 61.343 62.100 -0.061 0.000 0.982 154 T CB 1.779 70.632 68.868 -0.024 0.000 1.018 154 T HN 0.622 nan 8.240 nan 0.000 0.451 155 V N 4.174 124.103 119.914 0.025 0.000 2.417 155 V HA 0.558 4.677 4.120 -0.002 0.000 0.291 155 V C 0.011 176.039 176.094 -0.109 0.000 1.024 155 V CA -0.846 61.403 62.300 -0.085 0.000 0.861 155 V CB 1.465 33.246 31.823 -0.070 0.000 0.985 155 V HN 0.708 nan 8.190 nan 0.000 0.436 156 R N 3.092 123.507 120.500 -0.142 0.000 2.711 156 R HA 0.571 4.909 4.340 -0.002 0.000 0.284 156 R C -0.752 175.488 176.300 -0.099 0.000 0.968 156 R CA -0.758 55.301 56.100 -0.069 0.000 0.924 156 R CB 2.334 32.623 30.300 -0.018 0.000 1.162 156 R HN 0.704 nan 8.270 nan 0.000 0.465 157 Q N 3.181 122.949 119.800 -0.053 0.000 2.314 157 Q HA 0.398 4.736 4.340 -0.002 0.000 0.259 157 Q C -1.291 174.701 176.000 -0.014 0.000 0.951 157 Q CA -0.418 55.362 55.803 -0.038 0.000 0.909 157 Q CB 0.977 29.698 28.738 -0.028 0.000 1.236 157 Q HN 0.491 nan 8.270 nan 0.000 0.444 158 L N 2.758 123.978 121.223 -0.006 0.000 2.342 158 L HA 0.565 4.903 4.340 -0.002 0.000 0.271 158 L C -0.477 176.384 176.870 -0.015 0.000 1.008 158 L CA -0.747 54.083 54.840 -0.018 0.000 0.818 158 L CB 2.146 44.188 42.059 -0.029 0.000 1.296 158 L HN 0.658 nan 8.230 nan 0.000 0.427 159 E N 2.395 122.577 120.200 -0.029 0.000 2.176 159 E HA 0.432 4.780 4.350 -0.002 0.000 0.267 159 E C -1.751 174.840 176.600 -0.016 0.000 0.893 159 E CA -0.820 55.581 56.400 0.000 0.000 0.761 159 E CB 2.088 31.794 29.700 0.009 0.000 1.133 159 E HN 0.331 nan 8.360 nan 0.000 0.409 160 L N 4.030 125.286 121.223 0.054 0.000 2.307 160 L HA 0.438 4.777 4.340 -0.002 0.000 0.284 160 L C -0.894 176.087 176.870 0.186 0.000 1.023 160 L CA -0.195 54.695 54.840 0.084 0.000 0.810 160 L CB 1.549 43.735 42.059 0.212 0.000 1.231 160 L HN 0.664 nan 8.230 nan 0.000 0.423 161 E N 3.709 123.927 120.200 0.030 0.000 2.199 161 E HA 0.218 4.567 4.350 -0.002 0.000 0.265 161 E C -1.081 175.343 176.600 -0.293 0.000 0.882 161 E CA -0.712 55.659 56.400 -0.048 0.000 0.759 161 E CB 1.086 30.767 29.700 -0.031 0.000 1.148 161 E HN 0.601 nan 8.360 nan 0.000 0.412 162 N N 5.719 124.075 118.700 -0.572 0.000 2.402 162 N HA 0.054 4.793 4.740 -0.002 0.000 0.252 162 N C 0.814 176.147 175.510 -0.295 0.000 1.118 162 N CA 0.118 52.744 53.050 -0.705 0.000 0.945 162 N CB 0.639 38.488 38.487 -1.064 0.000 1.147 162 N HN 0.684 nan 8.380 nan 0.000 0.495 163 L N 2.339 123.437 121.223 -0.209 0.000 2.201 163 L HA -0.131 4.207 4.340 -0.002 0.000 0.212 163 L C 1.877 178.694 176.870 -0.089 0.000 1.105 163 L CA 1.019 55.790 54.840 -0.115 0.000 0.775 163 L CB -0.429 41.579 42.059 -0.086 0.000 0.913 163 L HN 0.485 nan 8.230 nan 0.000 0.440 164 T N -1.783 112.708 114.554 -0.106 0.000 2.821 164 T HA -0.134 4.214 4.350 -0.002 0.000 0.267 164 T C 1.830 176.508 174.700 -0.037 0.000 1.046 164 T CA 1.833 63.896 62.100 -0.062 0.000 1.139 164 T CB -0.274 68.558 68.868 -0.060 0.000 0.871 164 T HN 0.537 nan 8.240 nan 0.000 0.454 165 T N -1.595 112.933 114.554 -0.042 0.000 2.990 165 T HA 0.222 4.571 4.350 -0.002 0.000 0.250 165 T C 1.037 175.748 174.700 0.018 0.000 1.041 165 T CA 0.096 62.202 62.100 0.009 0.000 1.010 165 T CB -0.053 68.853 68.868 0.064 0.000 1.003 165 T HN 0.326 nan 8.240 nan 0.000 0.499 166 Q N 0.288 120.081 119.800 -0.011 0.000 2.362 166 Q HA -0.186 4.153 4.340 -0.002 0.000 0.220 166 Q C -0.044 175.991 176.000 0.059 0.000 0.713 166 Q CA 1.066 56.874 55.803 0.008 0.000 1.345 166 Q CB -1.316 27.429 28.738 0.012 0.000 1.570 166 Q HN 0.845 nan 8.270 nan 0.000 0.701 167 E N 1.193 121.462 120.200 0.116 0.000 2.383 167 E HA 0.237 4.586 4.350 -0.002 0.000 0.264 167 E C -0.090 176.697 176.600 0.313 0.000 1.050 167 E CA 0.739 57.280 56.400 0.235 0.000 0.896 167 E CB 0.766 30.687 29.700 0.368 0.000 0.982 167 E HN 0.212 nan 8.360 nan 0.000 0.424 168 T N 1.915 116.636 114.554 0.278 0.000 2.887 168 T HA 0.638 4.987 4.350 -0.002 0.000 0.288 168 T C -0.373 174.467 174.700 0.233 0.000 1.021 168 T CA -0.999 61.256 62.100 0.258 0.000 1.000 168 T CB 1.489 70.433 68.868 0.127 0.000 1.034 168 T HN 0.451 nan 8.240 nan 0.000 0.467 169 R N 1.007 121.646 120.500 0.233 0.000 2.744 169 R HA 0.423 4.762 4.340 -0.002 0.000 0.279 169 R C -0.869 175.477 176.300 0.077 0.000 0.977 169 R CA -0.872 55.281 56.100 0.088 0.000 0.906 169 R CB 2.503 32.788 30.300 -0.026 0.000 1.197 169 R HN 0.851 nan 8.270 nan 0.000 0.463 170 E N 3.510 123.731 120.200 0.035 0.000 2.223 170 E HA 0.158 4.507 4.350 -0.002 0.000 0.282 170 E C -0.555 176.059 176.600 0.024 0.000 1.046 170 E CA -0.358 56.058 56.400 0.027 0.000 0.857 170 E CB 0.628 30.337 29.700 0.015 0.000 1.055 170 E HN 0.275 nan 8.360 nan 0.000 0.409 171 I N 5.968 126.571 120.570 0.055 0.000 2.404 171 I HA 0.269 4.437 4.170 -0.002 0.000 0.293 171 I C -0.095 176.064 176.117 0.071 0.000 0.992 171 I CA -0.754 60.608 61.300 0.103 0.000 1.149 171 I CB 1.125 39.275 38.000 0.249 0.000 1.315 171 I HN 0.595 nan 8.210 nan 0.000 0.446 172 L N 5.594 126.844 121.223 0.045 0.000 2.307 172 L HA 0.405 4.744 4.340 -0.002 0.000 0.282 172 L C 0.086 176.877 176.870 -0.131 0.000 1.051 172 L CA -0.475 54.298 54.840 -0.112 0.000 0.804 172 L CB 1.189 43.170 42.059 -0.130 0.000 1.197 172 L HN 0.528 nan 8.230 nan 0.000 0.431 173 H N 3.746 122.576 119.070 -0.400 0.000 2.587 173 H HA 0.365 4.920 4.556 -0.002 0.000 0.325 173 H C -1.593 173.474 175.328 -0.436 0.000 1.012 173 H CA -0.597 55.298 56.048 -0.255 0.000 1.213 173 H CB 1.130 30.752 29.762 -0.234 0.000 1.431 173 H HN 0.366 nan 8.280 nan 0.000 0.492 174 F N 4.491 124.306 119.950 -0.225 0.000 2.375 174 F HA 0.186 4.712 4.527 -0.002 0.000 0.361 174 F C 0.327 176.176 175.800 0.080 0.000 1.117 174 F CA -0.569 57.414 58.000 -0.028 0.000 1.037 174 F CB 0.801 39.702 39.000 -0.164 0.000 1.192 174 F HN 0.548 nan 8.300 nan 0.000 0.452 175 H N 3.890 123.051 119.070 0.151 0.000 2.638 175 H HA 0.218 4.773 4.556 -0.002 0.000 0.303 175 H C -1.374 174.028 175.328 0.125 0.000 1.034 175 H CA -0.911 55.135 56.048 -0.003 0.000 1.225 175 H CB 0.694 30.372 29.762 -0.138 0.000 1.394 175 H HN 0.623 nan 8.280 nan 0.000 0.477 176 Y N 5.021 125.316 120.300 -0.008 0.000 2.452 176 Y HA 0.032 4.581 4.550 -0.002 0.000 0.348 176 Y C 1.048 176.905 175.900 -0.071 0.000 0.985 176 Y CA 0.009 57.934 58.100 -0.291 0.000 1.214 176 Y CB 0.966 39.039 38.460 -0.645 0.000 1.136 176 Y HN 0.713 nan 8.280 nan 0.000 0.523 177 T N -1.439 113.110 114.554 -0.010 0.000 3.069 177 T HA 0.021 4.370 4.350 -0.002 0.000 0.252 177 T C 0.801 175.612 174.700 0.185 0.000 1.053 177 T CA 0.568 62.665 62.100 -0.005 0.000 0.964 177 T CB -0.311 68.438 68.868 -0.198 0.000 1.005 177 T HN 0.620 nan 8.240 nan 0.000 0.532 178 T N -1.968 112.804 114.554 0.363 0.000 3.293 178 T HA 0.288 4.636 4.350 -0.002 0.000 0.276 178 T C -0.767 174.212 174.700 0.464 0.000 1.003 178 T CA -0.813 61.493 62.100 0.342 0.000 0.916 178 T CB -0.399 68.612 68.868 0.239 0.000 1.134 178 T HN 0.384 nan 8.240 nan 0.000 0.530 179 W N 3.765 125.180 121.300 0.191 0.000 2.336 179 W HA 0.533 5.191 4.660 -0.003 0.000 0.315 179 W C -3.162 173.321 176.519 -0.060 0.000 1.016 179 W CA -3.560 53.754 57.345 -0.053 0.000 1.318 179 W CB 1.342 30.579 29.460 -0.373 0.000 1.247 179 W HN 0.062 nan 8.180 nan 0.000 0.414 180 P HA -0.030 nan 4.420 nan 0.000 0.269 180 P C -0.099 177.253 177.300 0.086 0.000 1.209 180 P CA 0.249 63.449 63.100 0.166 0.000 0.776 180 P CB 0.766 32.545 31.700 0.133 0.000 0.876 181 D N 1.987 122.396 120.400 0.014 0.000 2.488 181 D HA -0.062 4.576 4.640 -0.002 0.000 0.238 181 D C 0.419 176.747 176.300 0.046 0.000 1.138 181 D CA 0.356 54.302 54.000 -0.090 0.000 0.873 181 D CB -0.269 40.524 40.800 -0.011 0.000 1.183 181 D HN 0.362 nan 8.370 nan 0.000 0.458 182 F N -0.416 119.496 119.950 -0.062 0.000 3.048 182 F HA -0.244 4.281 4.527 -0.002 0.000 0.287 182 F C 1.172 176.967 175.800 -0.009 0.000 0.796 182 F CA 0.843 58.817 58.000 -0.044 0.000 1.111 182 F CB -1.455 37.520 39.000 -0.042 0.000 1.320 182 F HN 0.374 nan 8.300 nan 0.000 0.430 183 G N -0.611 108.271 108.800 0.137 0.000 3.075 183 G HA2 0.777 4.736 3.960 -0.002 0.000 0.253 183 G HA3 0.777 4.736 3.960 -0.002 0.000 0.253 183 G C -0.733 174.272 174.900 0.175 0.000 1.353 183 G CA -0.114 45.066 45.100 0.133 0.000 1.051 183 G HN 0.589 nan 8.290 nan 0.000 0.553 184 V N -2.873 116.975 119.914 -0.110 0.000 2.914 184 V HA 0.718 4.837 4.120 -0.002 0.000 0.314 184 V C -2.756 172.701 176.094 -1.063 0.000 1.084 184 V CA -2.462 59.459 62.300 -0.631 0.000 0.963 184 V CB 1.699 33.199 31.823 -0.537 0.000 1.025 184 V HN 0.539 nan 8.190 nan 0.000 0.432 185 P HA 0.139 nan 4.420 nan 0.000 0.271 185 P C 0.834 177.796 177.300 -0.564 0.000 1.233 185 P CA 0.011 62.389 63.100 -1.204 0.000 0.789 185 P CB 0.594 31.590 31.700 -1.173 0.000 0.951 186 E N 0.630 120.678 120.200 -0.254 0.000 2.160 186 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 186 E C -0.117 176.451 176.600 -0.054 0.000 0.991 186 E CA 1.004 57.327 56.400 -0.128 0.000 0.810 186 E CB 0.066 29.705 29.700 -0.102 0.000 0.742 186 E HN 0.478 nan 8.360 nan 0.000 0.466 187 S N -2.305 113.393 115.700 -0.005 0.000 2.588 187 S HA 0.304 4.773 4.470 -0.002 0.000 0.269 187 S C -2.519 172.199 174.600 0.198 0.000 1.157 187 S CA -1.225 57.030 58.200 0.092 0.000 0.824 187 S CB 1.721 64.918 63.200 -0.004 0.000 1.126 187 S HN -0.218 nan 8.310 nan 0.000 0.464 188 P HA -0.084 nan 4.420 nan 0.000 0.216 188 P C 1.634 178.834 177.300 -0.166 0.000 1.153 188 P CA 2.383 65.374 63.100 -0.181 0.000 0.858 188 P CB -0.213 31.261 31.700 -0.378 0.000 0.789 189 A N -0.619 122.094 122.820 -0.180 0.000 1.877 189 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 189 A C 2.328 179.864 177.584 -0.080 0.000 1.186 189 A CA 2.357 54.262 52.037 -0.220 0.000 0.620 189 A CB -1.525 17.474 19.000 -0.001 0.000 0.822 189 A HN 0.169 nan 8.150 nan 0.000 0.443 190 S N -1.062 114.617 115.700 -0.036 0.000 2.383 190 S HA -0.102 4.367 4.470 -0.002 0.000 0.227 190 S C 1.651 176.402 174.600 0.252 0.000 1.026 190 S CA 1.323 59.505 58.200 -0.030 0.000 0.981 190 S CB -0.511 62.447 63.200 -0.404 0.000 0.818 190 S HN 0.653 nan 8.310 nan 0.000 0.472 191 F N 2.220 122.241 119.950 0.118 0.000 2.146 191 F HA 0.048 4.574 4.527 -0.002 0.000 0.298 191 F C 1.720 177.629 175.800 0.181 0.000 1.096 191 F CA 1.096 59.218 58.000 0.202 0.000 1.275 191 F CB -0.263 38.773 39.000 0.061 0.000 1.008 191 F HN 0.062 nan 8.300 nan 0.000 0.480 192 L N 0.267 121.462 121.223 -0.047 0.000 2.109 192 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 192 L C 2.235 179.046 176.870 -0.098 0.000 1.086 192 L CA 1.430 56.095 54.840 -0.292 0.000 0.760 192 L CB -0.903 40.541 42.059 -1.026 0.000 0.910 192 L HN 0.235 nan 8.230 nan 0.000 0.437 193 N N 0.459 119.174 118.700 0.025 0.000 2.061 193 N HA -0.302 4.437 4.740 -0.002 0.000 0.193 193 N C 1.772 177.323 175.510 0.068 0.000 1.030 193 N CA 1.696 54.857 53.050 0.185 0.000 0.856 193 N CB -0.243 38.409 38.487 0.274 0.000 1.023 193 N HN 0.270 nan 8.380 nan 0.000 0.424 194 F N 0.167 120.028 119.950 -0.148 0.000 2.163 194 F HA -0.001 4.525 4.527 -0.002 0.000 0.297 194 F C 1.979 177.625 175.800 -0.257 0.000 1.094 194 F CA 0.711 58.497 58.000 -0.356 0.000 1.290 194 F CB -0.546 38.337 39.000 -0.196 0.000 1.017 194 F HN 0.154 nan 8.300 nan 0.000 0.483 195 L N -0.025 121.059 121.223 -0.232 0.000 2.012 195 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 195 L C 2.016 178.647 176.870 -0.398 0.000 1.073 195 L CA 2.016 56.624 54.840 -0.386 0.000 0.748 195 L CB -1.383 40.320 42.059 -0.593 0.000 0.891 195 L HN 0.149 nan 8.230 nan 0.000 0.431 196 F N -0.151 119.627 119.950 -0.286 0.000 2.293 196 F HA -0.124 4.402 4.527 -0.002 0.000 0.300 196 F C 2.388 178.043 175.800 -0.242 0.000 1.086 196 F CA 1.035 58.904 58.000 -0.218 0.000 1.375 196 F CB -0.480 38.431 39.000 -0.148 0.000 1.045 196 F HN 0.041 nan 8.300 nan 0.000 0.516 197 K N 0.215 120.506 120.400 -0.182 0.000 2.057 197 K HA -0.112 4.206 4.320 -0.002 0.000 0.207 197 K C 2.192 178.515 176.600 -0.461 0.000 1.049 197 K CA 1.198 57.342 56.287 -0.238 0.000 0.931 197 K CB -0.734 31.585 32.500 -0.301 0.000 0.714 197 K HN 0.153 nan 8.250 nan 0.000 0.440 198 V N 1.232 120.635 119.914 -0.852 0.000 2.295 198 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 198 V C 2.438 178.200 176.094 -0.553 0.000 1.049 198 V CA 1.727 63.341 62.300 -1.143 0.000 1.024 198 V CB -0.492 30.765 31.823 -0.943 0.000 0.648 198 V HN 0.305 nan 8.190 nan 0.000 0.447 199 R N -0.111 120.146 120.500 -0.405 0.000 2.091 199 R HA -0.177 4.162 4.340 -0.002 0.000 0.238 199 R C 2.316 178.528 176.300 -0.146 0.000 1.136 199 R CA 1.770 57.705 56.100 -0.276 0.000 0.959 199 R CB -0.328 29.742 30.300 -0.383 0.000 0.856 199 R HN 0.617 nan 8.270 nan 0.000 0.437 200 E N 0.232 120.367 120.200 -0.108 0.000 2.204 200 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 200 E C 1.872 178.482 176.600 0.017 0.000 0.989 200 E CA 1.325 57.718 56.400 -0.011 0.000 0.824 200 E CB 0.047 29.762 29.700 0.024 0.000 0.756 200 E HN 0.358 nan 8.360 nan 0.000 0.477 201 S N -0.557 115.148 115.700 0.009 0.000 2.507 201 S HA -0.008 4.461 4.470 -0.002 0.000 0.235 201 S C 1.763 176.417 174.600 0.090 0.000 0.988 201 S CA 0.677 58.940 58.200 0.105 0.000 0.944 201 S CB 0.002 63.371 63.200 0.281 0.000 0.762 201 S HN 0.388 nan 8.310 nan 0.000 0.526 202 G N 0.497 109.329 108.800 0.053 0.000 2.179 202 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.260 202 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.260 202 G C 0.969 175.953 174.900 0.139 0.000 0.977 202 G CA 0.517 45.675 45.100 0.097 0.000 0.641 202 G HN 0.625 nan 8.290 nan 0.000 0.533 203 S N -0.169 115.568 115.700 0.061 0.000 2.447 203 S HA 0.095 4.564 4.470 -0.002 0.000 0.233 203 S C 1.998 176.626 174.600 0.046 0.000 1.006 203 S CA 1.172 59.392 58.200 0.033 0.000 0.957 203 S CB -0.118 63.118 63.200 0.060 0.000 0.773 203 S HN 0.534 nan 8.310 nan 0.000 0.507 204 L N 1.101 122.331 121.223 0.012 0.000 2.592 204 L HA 0.208 4.547 4.340 -0.002 0.000 0.227 204 L C 1.089 177.949 176.870 -0.018 0.000 1.127 204 L CA -0.237 54.586 54.840 -0.028 0.000 0.884 204 L CB -0.282 41.731 42.059 -0.077 0.000 1.065 204 L HN 0.148 nan 8.230 nan 0.000 0.457 205 S N 1.814 117.545 115.700 0.051 0.000 2.558 205 S HA 0.069 4.538 4.470 -0.002 0.000 0.288 205 S C -1.013 173.548 174.600 -0.065 0.000 1.318 205 S CA -0.977 57.213 58.200 -0.018 0.000 1.056 205 S CB 0.688 63.857 63.200 -0.051 0.000 0.853 205 S HN 0.089 nan 8.310 nan 0.000 0.505 206 P HA 0.014 nan 4.420 nan 0.000 0.242 206 P C 0.464 177.687 177.300 -0.128 0.000 1.197 206 P CA 0.464 63.504 63.100 -0.100 0.000 0.765 206 P CB 0.108 31.755 31.700 -0.088 0.000 0.936 207 E N -0.489 119.585 120.200 -0.209 0.000 2.418 207 E HA -0.080 4.268 4.350 -0.002 0.000 0.197 207 E C 0.351 176.750 176.600 -0.335 0.000 1.026 207 E CA 0.611 56.838 56.400 -0.288 0.000 0.862 207 E CB -0.493 28.988 29.700 -0.365 0.000 0.799 207 E HN 0.603 nan 8.360 nan 0.000 0.518 208 H N -0.668 118.366 119.070 -0.060 0.000 2.559 208 H HA 0.456 5.011 4.556 -0.002 0.000 0.343 208 H C 0.803 176.084 175.328 -0.079 0.000 1.209 208 H CA -0.525 55.483 56.048 -0.066 0.000 1.287 208 H CB 1.172 30.903 29.762 -0.053 0.000 1.650 208 H HN 0.026 nan 8.280 nan 0.000 0.567 209 G N 0.673 109.510 108.800 0.062 0.000 2.716 209 G HA2 0.108 4.066 3.960 -0.002 0.000 0.251 209 G HA3 0.108 4.066 3.960 -0.002 0.000 0.251 209 G C -2.341 172.544 174.900 -0.025 0.000 1.224 209 G CA -0.934 44.157 45.100 -0.015 0.000 0.891 209 G HN 0.368 nan 8.290 nan 0.000 0.561 210 P HA 0.099 nan 4.420 nan 0.000 0.268 210 P C 0.402 177.672 177.300 -0.050 0.000 1.204 210 P CA -0.378 62.671 63.100 -0.086 0.000 0.768 210 P CB 0.907 32.554 31.700 -0.090 0.000 0.842 211 V N 5.041 124.939 119.914 -0.027 0.000 2.814 211 V HA -0.049 4.070 4.120 -0.002 0.000 0.307 211 V C -0.020 176.102 176.094 0.046 0.000 1.089 211 V CA 0.294 62.613 62.300 0.032 0.000 1.212 211 V CB 0.518 32.393 31.823 0.086 0.000 0.912 211 V HN 0.182 nan 8.190 nan 0.000 0.497 212 V N 7.411 127.337 119.914 0.020 0.000 2.432 212 V HA 0.364 4.483 4.120 -0.002 0.000 0.275 212 V C 0.008 176.137 176.094 0.059 0.000 1.043 212 V CA -0.270 62.027 62.300 -0.004 0.000 0.925 212 V CB 1.367 33.107 31.823 -0.139 0.000 0.985 212 V HN 0.664 nan 8.190 nan 0.000 0.466 213 V N 5.767 125.714 119.914 0.055 0.000 2.487 213 V HA 0.610 4.729 4.120 -0.002 0.000 0.298 213 V C -0.489 175.625 176.094 0.033 0.000 1.028 213 V CA -0.587 61.701 62.300 -0.020 0.000 0.860 213 V CB 1.634 33.437 31.823 -0.035 0.000 0.991 213 V HN 1.174 nan 8.190 nan 0.000 0.427 214 H N 2.282 121.295 119.070 -0.094 0.000 2.980 214 H HA 0.845 5.400 4.556 -0.002 0.000 0.367 214 H C -0.165 175.074 175.328 -0.149 0.000 1.206 214 H CA -0.367 55.622 56.048 -0.097 0.000 1.126 214 H CB 1.552 31.279 29.762 -0.058 0.000 1.838 214 H HN 0.720 nan 8.280 nan 0.000 0.552 215 C N -0.028 119.205 119.300 -0.112 0.000 4.131 215 C HA 0.605 5.064 4.460 -0.002 0.000 0.187 215 C C 1.987 177.019 174.990 0.070 0.000 3.211 215 C CA 0.231 59.140 59.018 -0.182 0.000 1.865 215 C CB 0.852 28.387 27.740 -0.342 0.000 3.975 215 C HN 0.831 nan 8.230 nan 0.000 0.468 216 S N 0.347 116.052 115.700 0.008 0.000 2.341 216 S HA 0.170 4.638 4.470 -0.002 0.000 0.216 216 S C 1.911 176.644 174.600 0.222 0.000 1.034 216 S CA 1.391 59.671 58.200 0.134 0.000 0.964 216 S CB -0.737 62.559 63.200 0.160 0.000 0.882 216 S HN 1.014 nan 8.310 nan 0.000 0.469 217 A N -0.331 122.593 122.820 0.173 0.000 2.081 217 A HA 0.486 4.805 4.320 -0.002 0.000 0.214 217 A C 1.603 179.223 177.584 0.060 0.000 1.158 217 A CA 0.999 53.153 52.037 0.196 0.000 0.724 217 A CB -0.852 18.121 19.000 -0.045 0.000 0.826 217 A HN 1.387 nan 8.150 nan 0.000 0.463 218 G N -0.449 108.345 108.800 -0.010 0.000 2.149 218 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.235 218 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.235 218 G C 0.632 175.496 174.900 -0.059 0.000 1.018 218 G CA 0.858 45.943 45.100 -0.026 0.000 0.728 218 G HN 1.342 nan 8.290 nan 0.000 0.508 219 I N -5.011 115.500 120.570 -0.098 0.000 4.399 219 I HA 0.479 4.648 4.170 -0.002 0.000 0.301 219 I C 1.909 177.960 176.117 -0.110 0.000 1.198 219 I CA 0.888 62.140 61.300 -0.079 0.000 1.315 219 I CB -0.342 37.630 38.000 -0.048 0.000 1.452 219 I HN 0.049 nan 8.210 nan 0.000 0.457 220 G N 1.517 110.192 108.800 -0.208 0.000 2.518 220 G HA2 0.027 3.986 3.960 -0.002 0.000 0.213 220 G HA3 0.027 3.986 3.960 -0.002 0.000 0.213 220 G C 1.658 176.398 174.900 -0.266 0.000 1.226 220 G CA 0.447 45.413 45.100 -0.223 0.000 0.822 220 G HN 0.174 nan 8.290 nan 0.000 0.546 221 R N 0.520 120.722 120.500 -0.497 0.000 2.073 221 R HA -0.025 4.314 4.340 -0.002 0.000 0.234 221 R C 3.057 179.035 176.300 -0.536 0.000 1.134 221 R CA 1.529 57.110 56.100 -0.866 0.000 0.952 221 R CB -0.474 28.953 30.300 -1.455 0.000 0.850 221 R HN 0.296 nan 8.270 nan 0.000 0.433 222 S N 0.065 115.549 115.700 -0.360 0.000 2.372 222 S HA -0.185 4.284 4.470 -0.002 0.000 0.227 222 S C 2.070 176.649 174.600 -0.035 0.000 1.044 222 S CA 1.530 59.633 58.200 -0.162 0.000 1.050 222 S CB -0.721 62.397 63.200 -0.137 0.000 0.901 222 S HN 0.657 nan 8.310 nan 0.000 0.447 223 G N 0.980 109.752 108.800 -0.047 0.000 2.442 223 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.219 223 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.219 223 G C 1.454 176.382 174.900 0.046 0.000 1.141 223 G CA 1.566 46.668 45.100 0.003 0.000 0.763 223 G HN 0.512 nan 8.290 nan 0.000 0.554 224 T N 0.540 115.141 114.554 0.079 0.000 2.777 224 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 224 T C 1.920 176.751 174.700 0.219 0.000 1.040 224 T CA 1.087 63.277 62.100 0.151 0.000 1.141 224 T CB -0.280 68.751 68.868 0.271 0.000 0.868 224 T HN 0.269 nan 8.240 nan 0.000 0.444 225 F N 1.133 121.221 119.950 0.231 0.000 2.075 225 F HA -0.159 4.367 4.527 -0.002 0.000 0.297 225 F C 2.695 178.576 175.800 0.135 0.000 1.113 225 F CA 1.191 59.436 58.000 0.409 0.000 1.218 225 F CB -0.780 38.406 39.000 0.310 0.000 0.984 225 F HN 0.240 nan 8.300 nan 0.000 0.472 226 C N 0.369 119.697 119.300 0.047 0.000 2.432 226 C HA -0.128 4.331 4.460 -0.002 0.000 0.277 226 C C 2.710 177.532 174.990 -0.280 0.000 1.249 226 C CA 1.140 59.914 59.018 -0.406 0.000 1.725 226 C CB -1.658 25.782 27.740 -0.500 0.000 2.028 226 C HN 0.656 nan 8.230 nan 0.000 0.477 227 L N 2.248 123.406 121.223 -0.108 0.000 1.990 227 L HA -0.016 4.322 4.340 -0.002 0.000 0.213 227 L C 2.733 179.573 176.870 -0.051 0.000 1.072 227 L CA 2.788 57.600 54.840 -0.047 0.000 0.755 227 L CB -1.118 40.944 42.059 0.006 0.000 0.889 227 L HN 0.406 nan 8.230 nan 0.000 0.432 228 A N -0.890 121.901 122.820 -0.048 0.000 1.883 228 A HA -0.327 3.992 4.320 -0.002 0.000 0.217 228 A C 2.101 179.661 177.584 -0.040 0.000 1.186 228 A CA 2.164 54.181 52.037 -0.033 0.000 0.624 228 A CB -1.165 17.849 19.000 0.024 0.000 0.822 228 A HN 0.625 nan 8.150 nan 0.000 0.444 229 D N -1.359 118.967 120.400 -0.123 0.000 2.097 229 D HA -0.112 4.527 4.640 -0.002 0.000 0.195 229 D C 1.981 178.275 176.300 -0.010 0.000 0.989 229 D CA 2.012 55.931 54.000 -0.136 0.000 0.827 229 D CB -0.204 40.455 40.800 -0.235 0.000 0.966 229 D HN 0.346 nan 8.370 nan 0.000 0.456 230 T N -0.882 113.701 114.554 0.049 0.000 2.746 230 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 230 T C 2.201 176.926 174.700 0.043 0.000 1.039 230 T CA 1.239 63.396 62.100 0.095 0.000 1.142 230 T CB -0.657 68.287 68.868 0.127 0.000 0.866 230 T HN 0.305 nan 8.240 nan 0.000 0.444 231 C N 0.999 120.307 119.300 0.014 0.000 2.413 231 C HA -0.011 4.448 4.460 -0.002 0.000 0.276 231 C C 2.696 177.697 174.990 0.018 0.000 1.248 231 C CA 0.531 59.550 59.018 0.002 0.000 1.742 231 C CB -1.403 26.316 27.740 -0.035 0.000 2.017 231 C HN 0.522 nan 8.230 nan 0.000 0.481 232 L N -0.054 121.184 121.223 0.026 0.000 2.056 232 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 232 L C 2.534 179.439 176.870 0.058 0.000 1.078 232 L CA 0.855 55.734 54.840 0.065 0.000 0.749 232 L CB -0.725 41.390 42.059 0.095 0.000 0.901 232 L HN 0.309 nan 8.230 nan 0.000 0.433 233 L N -0.031 121.210 121.223 0.030 0.000 2.042 233 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 233 L C 2.330 179.218 176.870 0.030 0.000 1.076 233 L CA 1.757 56.611 54.840 0.024 0.000 0.749 233 L CB -0.424 41.641 42.059 0.011 0.000 0.893 233 L HN 0.089 nan 8.230 nan 0.000 0.432 234 L N -0.878 120.364 121.223 0.031 0.000 1.970 234 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 234 L C 2.718 179.606 176.870 0.030 0.000 1.071 234 L CA 2.185 57.043 54.840 0.029 0.000 0.751 234 L CB -0.595 41.482 42.059 0.030 0.000 0.889 234 L HN 0.486 nan 8.230 nan 0.000 0.432 235 M N -1.987 117.634 119.600 0.035 0.000 2.296 235 M HA -0.144 4.335 4.480 -0.002 0.000 0.265 235 M C 1.623 177.947 176.300 0.040 0.000 1.064 235 M CA 1.788 57.109 55.300 0.036 0.000 1.109 235 M CB -0.576 32.049 32.600 0.041 0.000 1.396 235 M HN 0.054 nan 8.290 nan 0.000 0.430 236 D N 1.401 121.831 120.400 0.050 0.000 2.097 236 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 236 D C 1.815 178.132 176.300 0.028 0.000 0.984 236 D CA 1.449 55.480 54.000 0.050 0.000 0.826 236 D CB -0.010 40.832 40.800 0.069 0.000 0.973 236 D HN 0.444 nan 8.370 nan 0.000 0.460 237 K N -0.235 120.179 120.400 0.023 0.000 2.074 237 K HA -0.105 4.213 4.320 -0.002 0.000 0.209 237 K C 2.199 178.806 176.600 0.012 0.000 1.048 237 K CA 1.189 57.485 56.287 0.014 0.000 0.926 237 K CB -0.012 32.494 32.500 0.011 0.000 0.713 237 K HN 0.086 nan 8.250 nan 0.000 0.444 238 R N 0.454 120.963 120.500 0.015 0.000 2.300 238 R HA 0.095 4.434 4.340 -0.002 0.000 0.199 238 R C -0.213 176.094 176.300 0.011 0.000 0.920 238 R CA -0.056 56.052 56.100 0.013 0.000 1.046 238 R CB 0.366 30.675 30.300 0.015 0.000 0.984 238 R HN -0.057 nan 8.270 nan 0.000 0.493 239 K N 1.958 122.366 120.400 0.012 0.000 3.311 239 K HA -0.198 4.121 4.320 -0.002 0.000 0.270 239 K C -0.842 175.764 176.600 0.010 0.000 0.927 239 K CA 0.970 57.263 56.287 0.008 0.000 0.706 239 K CB -1.321 31.178 32.500 -0.002 0.000 1.418 239 K HN 0.292 nan 8.250 nan 0.000 0.459 240 D N -1.030 119.380 120.400 0.017 0.000 2.527 240 D HA 0.249 4.888 4.640 -0.002 0.000 0.242 240 D C -2.026 174.287 176.300 0.022 0.000 1.285 240 D CA -1.780 52.230 54.000 0.017 0.000 0.886 240 D CB 1.209 42.018 40.800 0.015 0.000 1.402 240 D HN -0.160 nan 8.370 nan 0.000 0.528 241 P HA -0.103 nan 4.420 nan 0.000 0.216 241 P C 1.186 178.501 177.300 0.026 0.000 1.150 241 P CA 0.905 64.022 63.100 0.028 0.000 0.843 241 P CB 0.390 32.108 31.700 0.030 0.000 0.787 242 S N -0.935 114.781 115.700 0.026 0.000 2.515 242 S HA -0.062 4.407 4.470 -0.002 0.000 0.231 242 S C 1.790 176.406 174.600 0.027 0.000 0.987 242 S CA 1.145 59.363 58.200 0.029 0.000 0.936 242 S CB -0.792 62.425 63.200 0.029 0.000 0.766 242 S HN 0.309 nan 8.310 nan 0.000 0.528 243 S N 0.477 116.192 115.700 0.024 0.000 2.562 243 S HA 0.112 4.580 4.470 -0.002 0.000 0.221 243 S C 0.499 175.113 174.600 0.024 0.000 0.975 243 S CA -0.253 57.961 58.200 0.024 0.000 0.918 243 S CB -0.229 62.984 63.200 0.021 0.000 0.772 243 S HN 0.131 nan 8.310 nan 0.000 0.531 244 V N 3.128 123.055 119.914 0.020 0.000 2.406 244 V HA 0.341 4.460 4.120 -0.002 0.000 0.272 244 V C -0.251 175.848 176.094 0.009 0.000 1.043 244 V CA -0.660 61.648 62.300 0.013 0.000 0.915 244 V CB 1.076 32.901 31.823 0.002 0.000 0.988 244 V HN 0.317 nan 8.190 nan 0.000 0.466 245 D N 4.500 124.910 120.400 0.016 0.000 2.443 245 D HA 0.327 4.966 4.640 -0.002 0.000 0.221 245 D C 0.961 177.262 176.300 0.002 0.000 1.097 245 D CA -0.254 53.759 54.000 0.021 0.000 0.865 245 D CB 1.153 41.977 40.800 0.041 0.000 1.034 245 D HN 0.428 nan 8.370 nan 0.000 0.511 246 I N 3.028 123.561 120.570 -0.062 0.000 2.226 246 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 246 I C 2.227 178.347 176.117 0.004 0.000 1.100 246 I CA 0.906 62.132 61.300 -0.124 0.000 1.374 246 I CB 0.061 37.777 38.000 -0.473 0.000 1.057 246 I HN 0.319 nan 8.210 nan 0.000 0.413 247 K N 0.641 121.089 120.400 0.080 0.000 2.057 247 K HA -0.184 4.134 4.320 -0.002 0.000 0.206 247 K C 2.186 178.850 176.600 0.106 0.000 1.050 247 K CA 0.981 57.352 56.287 0.140 0.000 0.935 247 K CB -0.167 32.435 32.500 0.170 0.000 0.715 247 K HN 0.214 nan 8.250 nan 0.000 0.439 248 K N 1.307 121.757 120.400 0.084 0.000 2.057 248 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 248 K C 2.014 178.666 176.600 0.087 0.000 1.049 248 K CA 1.131 57.465 56.287 0.078 0.000 0.931 248 K CB 0.023 32.562 32.500 0.065 0.000 0.714 248 K HN -0.073 nan 8.250 nan 0.000 0.440 249 V N 1.726 121.685 119.914 0.075 0.000 2.343 249 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 249 V C 2.318 178.478 176.094 0.110 0.000 1.051 249 V CA 1.489 63.841 62.300 0.085 0.000 1.036 249 V CB -0.457 31.399 31.823 0.055 0.000 0.654 249 V HN 0.350 nan 8.190 nan 0.000 0.451 250 L N -0.392 120.895 121.223 0.107 0.000 2.046 250 L HA -0.107 4.231 4.340 -0.002 0.000 0.208 250 L C 2.159 179.117 176.870 0.147 0.000 1.077 250 L CA 1.792 56.710 54.840 0.129 0.000 0.747 250 L CB -0.594 41.553 42.059 0.146 0.000 0.896 250 L HN 0.200 nan 8.230 nan 0.000 0.432 251 L N -0.630 120.672 121.223 0.131 0.000 2.083 251 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 251 L C 2.557 179.516 176.870 0.147 0.000 1.083 251 L CA 1.393 56.306 54.840 0.122 0.000 0.752 251 L CB -0.478 41.635 42.059 0.091 0.000 0.899 251 L HN 0.348 nan 8.230 nan 0.000 0.433 252 E N 0.482 120.780 120.200 0.164 0.000 2.077 252 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 252 E C 2.224 179.036 176.600 0.354 0.000 0.989 252 E CA 1.543 58.076 56.400 0.222 0.000 0.800 252 E CB -0.139 29.686 29.700 0.207 0.000 0.746 252 E HN 0.312 nan 8.360 nan 0.000 0.452 253 M N -0.251 119.543 119.600 0.324 0.000 2.159 253 M HA -0.094 4.385 4.480 -0.002 0.000 0.263 253 M C 2.276 178.820 176.300 0.408 0.000 1.063 253 M CA 1.410 56.946 55.300 0.393 0.000 1.110 253 M CB -0.182 32.550 32.600 0.220 0.000 1.374 253 M HN 0.016 nan 8.290 nan 0.000 0.411 254 R N 0.404 121.077 120.500 0.288 0.000 2.293 254 R HA -0.108 4.231 4.340 -0.002 0.000 0.219 254 R C 1.776 178.299 176.300 0.372 0.000 1.091 254 R CA 0.836 57.108 56.100 0.287 0.000 1.004 254 R CB -0.178 30.244 30.300 0.204 0.000 0.865 254 R HN 0.435 nan 8.270 nan 0.000 0.469 255 K N -0.635 119.928 120.400 0.271 0.000 2.283 255 K HA -0.094 4.225 4.320 -0.002 0.000 0.202 255 K C 1.051 177.784 176.600 0.223 0.000 1.048 255 K CA 1.098 57.496 56.287 0.184 0.000 0.948 255 K CB 0.102 32.471 32.500 -0.217 0.000 0.742 255 K HN 0.152 nan 8.250 nan 0.000 0.458 256 F N -0.047 120.200 119.950 0.496 0.000 2.622 256 F HA 0.219 4.745 4.527 -0.002 0.000 0.288 256 F C 0.759 176.676 175.800 0.195 0.000 1.120 256 F CA -0.249 57.950 58.000 0.331 0.000 1.423 256 F CB 0.581 39.691 39.000 0.183 0.000 1.127 256 F HN -0.213 nan 8.300 nan 0.000 0.588 257 R N 0.897 121.561 120.500 0.273 0.000 2.561 257 R HA 0.397 4.736 4.340 -0.002 0.000 0.266 257 R C -0.782 175.439 176.300 -0.132 0.000 1.091 257 R CA -0.738 55.258 56.100 -0.172 0.000 0.927 257 R CB 1.418 31.680 30.300 -0.062 0.000 1.240 257 R HN 0.097 nan 8.270 nan 0.000 0.449 258 M N 2.032 121.377 119.600 -0.424 0.000 2.245 258 M HA 0.370 4.849 4.480 -0.002 0.000 0.330 258 M C 0.884 177.187 176.300 0.005 0.000 1.098 258 M CA 1.343 56.603 55.300 -0.067 0.000 1.172 258 M CB 0.680 33.230 32.600 -0.084 0.000 1.467 258 M HN 0.819 nan 8.290 nan 0.000 0.454 259 G N 2.018 110.862 108.800 0.073 0.000 2.148 259 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.254 259 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.254 259 G C -0.086 174.870 174.900 0.093 0.000 0.981 259 G CA 0.099 45.248 45.100 0.081 0.000 0.670 259 G HN 0.767 nan 8.290 nan 0.000 0.528 260 L N 0.789 122.070 121.223 0.096 0.000 2.477 260 L HA 0.408 4.747 4.340 -0.002 0.000 0.272 260 L C 1.327 178.279 176.870 0.138 0.000 1.157 260 L CA 0.011 54.903 54.840 0.087 0.000 0.889 260 L CB 0.120 42.237 42.059 0.096 0.000 1.158 260 L HN 0.341 nan 8.230 nan 0.000 0.473 261 I N 3.278 123.909 120.570 0.101 0.000 8.263 261 I HA -0.240 3.929 4.170 -0.002 0.000 0.126 261 I C 0.521 176.751 176.117 0.189 0.000 1.853 261 I CA 0.183 61.555 61.300 0.120 0.000 2.038 261 I CB -0.237 37.866 38.000 0.172 0.000 3.798 261 I HN 0.817 nan 8.210 nan 0.000 0.169 262 Q N 3.033 122.881 119.800 0.078 0.000 2.281 262 Q HA 0.174 4.513 4.340 -0.002 0.000 0.215 262 Q C 0.637 176.708 176.000 0.118 0.000 0.867 262 Q CA 1.204 57.119 55.803 0.186 0.000 0.940 262 Q CB 1.150 29.964 28.738 0.127 0.000 1.111 262 Q HN 0.865 nan 8.270 nan 0.000 0.513 263 T N -5.319 109.095 114.554 -0.233 0.000 2.883 263 T HA 0.640 4.989 4.350 -0.002 0.000 0.301 263 T C 0.712 174.887 174.700 -0.874 0.000 1.158 263 T CA -0.164 61.686 62.100 -0.416 0.000 1.007 263 T CB 1.581 70.394 68.868 -0.091 0.000 1.186 263 T HN -0.113 nan 8.240 nan 0.000 0.499 264 A N 0.692 123.079 122.820 -0.723 0.000 1.972 264 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 264 A C 1.860 179.312 177.584 -0.220 0.000 1.169 264 A CA 2.068 53.893 52.037 -0.353 0.000 0.635 264 A CB -1.151 17.873 19.000 0.040 0.000 0.810 264 A HN 0.937 nan 8.150 nan 0.000 0.446 265 D N -0.695 119.585 120.400 -0.200 0.000 2.178 265 D HA -0.118 4.521 4.640 -0.002 0.000 0.202 265 D C 2.171 178.386 176.300 -0.143 0.000 0.974 265 D CA 1.206 55.089 54.000 -0.196 0.000 0.841 265 D CB -0.154 40.572 40.800 -0.123 0.000 0.953 265 D HN 0.584 nan 8.370 nan 0.000 0.478 266 Q N -0.528 119.207 119.800 -0.110 0.000 2.124 266 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 266 Q C 2.051 178.057 176.000 0.009 0.000 0.977 266 Q CA 0.696 56.485 55.803 -0.023 0.000 0.850 266 Q CB -0.097 28.633 28.738 -0.014 0.000 0.901 266 Q HN 0.279 nan 8.270 nan 0.000 0.429 267 L N 1.144 122.340 121.223 -0.045 0.000 1.970 267 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 267 L C 2.441 179.331 176.870 0.034 0.000 1.071 267 L CA 1.954 56.857 54.840 0.106 0.000 0.751 267 L CB -0.522 41.676 42.059 0.232 0.000 0.889 267 L HN 0.074 nan 8.230 nan 0.000 0.432 268 R N -1.500 118.745 120.500 -0.425 0.000 2.091 268 R HA -0.260 4.079 4.340 -0.002 0.000 0.238 268 R C 2.422 178.562 176.300 -0.265 0.000 1.136 268 R CA 2.005 57.524 56.100 -0.969 0.000 0.959 268 R CB -0.721 28.578 30.300 -1.668 0.000 0.856 268 R HN 0.413 nan 8.270 nan 0.000 0.437 269 F N 1.390 121.175 119.950 -0.276 0.000 2.161 269 F HA -0.213 4.313 4.527 -0.002 0.000 0.300 269 F C 2.221 177.900 175.800 -0.202 0.000 1.089 269 F CA 1.986 59.847 58.000 -0.232 0.000 1.282 269 F CB -0.187 38.642 39.000 -0.285 0.000 1.010 269 F HN 0.023 nan 8.300 nan 0.000 0.485 270 S N -0.524 115.180 115.700 0.007 0.000 2.359 270 S HA -0.247 4.222 4.470 -0.002 0.000 0.224 270 S C 1.747 176.290 174.600 -0.095 0.000 1.035 270 S CA 1.640 59.805 58.200 -0.058 0.000 1.018 270 S CB -0.808 62.421 63.200 0.047 0.000 0.876 270 S HN 0.466 nan 8.310 nan 0.000 0.448 271 Y N 1.821 122.072 120.300 -0.081 0.000 2.145 271 Y HA -0.077 4.472 4.550 -0.003 0.000 0.286 271 Y C 2.232 177.985 175.900 -0.244 0.000 1.145 271 Y CA 0.914 59.005 58.100 -0.015 0.000 1.148 271 Y CB -0.638 38.009 38.460 0.312 0.000 0.981 271 Y HN 0.140 nan 8.280 nan 0.000 0.507 272 L N -0.850 120.239 121.223 -0.222 0.000 1.997 272 L HA -0.359 3.980 4.340 -0.002 0.000 0.216 272 L C 2.680 179.243 176.870 -0.512 0.000 1.074 272 L CA 1.492 56.030 54.840 -0.503 0.000 0.763 272 L CB -1.033 40.654 42.059 -0.619 0.000 0.890 272 L HN 0.273 nan 8.230 nan 0.000 0.434 273 A N -0.657 121.761 122.820 -0.671 0.000 1.902 273 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 273 A C 2.280 179.721 177.584 -0.239 0.000 1.181 273 A CA 1.928 53.662 52.037 -0.505 0.000 0.623 273 A CB -0.765 17.902 19.000 -0.556 0.000 0.818 273 A HN 0.243 nan 8.150 nan 0.000 0.443 274 V N -0.012 119.787 119.914 -0.192 0.000 2.379 274 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 274 V C 2.401 178.459 176.094 -0.060 0.000 1.044 274 V CA 1.811 64.058 62.300 -0.089 0.000 1.036 274 V CB -0.685 31.075 31.823 -0.106 0.000 0.664 274 V HN 0.560 nan 8.190 nan 0.000 0.453 275 I N 0.313 120.823 120.570 -0.101 0.000 2.163 275 I HA -0.278 3.891 4.170 -0.002 0.000 0.243 275 I C 2.629 178.722 176.117 -0.040 0.000 1.085 275 I CA 2.005 63.260 61.300 -0.076 0.000 1.347 275 I CB -0.325 37.587 38.000 -0.146 0.000 1.044 275 I HN 0.352 nan 8.210 nan 0.000 0.408 276 E N 1.269 121.421 120.200 -0.079 0.000 2.077 276 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 276 E C 2.164 178.864 176.600 0.167 0.000 0.989 276 E CA 1.647 58.053 56.400 0.009 0.000 0.800 276 E CB -0.491 29.148 29.700 -0.101 0.000 0.746 276 E HN 0.398 nan 8.360 nan 0.000 0.452 277 G N -0.096 108.759 108.800 0.091 0.000 2.448 277 G HA2 -0.138 3.820 3.960 -0.002 0.000 0.218 277 G HA3 -0.138 3.820 3.960 -0.002 0.000 0.218 277 G C 1.643 176.754 174.900 0.351 0.000 1.135 277 G CA 0.664 45.926 45.100 0.271 0.000 0.784 277 G HN 0.423 nan 8.290 nan 0.000 0.543 278 A N 1.159 124.099 122.820 0.201 0.000 1.978 278 A HA -0.064 4.255 4.320 -0.002 0.000 0.220 278 A C 2.266 179.943 177.584 0.154 0.000 1.170 278 A CA 1.978 54.111 52.037 0.160 0.000 0.636 278 A CB -0.339 18.712 19.000 0.085 0.000 0.810 278 A HN 0.411 nan 8.150 nan 0.000 0.448 279 K N -1.435 119.068 120.400 0.171 0.000 2.044 279 K HA -0.187 4.132 4.320 -0.002 0.000 0.210 279 K C 1.762 178.414 176.600 0.087 0.000 1.049 279 K CA 1.780 58.136 56.287 0.116 0.000 0.927 279 K CB -0.429 32.144 32.500 0.121 0.000 0.713 279 K HN 0.521 nan 8.250 nan 0.000 0.443 280 F N 1.929 121.891 119.950 0.021 0.000 2.046 280 F HA -0.279 4.247 4.527 -0.002 0.000 0.297 280 F C 2.008 177.825 175.800 0.027 0.000 1.123 280 F CA 1.369 59.329 58.000 -0.065 0.000 1.199 280 F CB -0.110 38.785 39.000 -0.174 0.000 0.972 280 F HN -0.114 nan 8.300 nan 0.000 0.474 281 I N 0.478 121.153 120.570 0.175 0.000 2.145 281 I HA -0.332 3.837 4.170 -0.002 0.000 0.244 281 I C 2.008 178.087 176.117 -0.063 0.000 1.075 281 I CA 1.561 62.910 61.300 0.081 0.000 1.332 281 I CB -1.412 36.695 38.000 0.179 0.000 1.033 281 I HN 0.292 nan 8.210 nan 0.000 0.410 282 M N 0.126 119.703 119.600 -0.039 0.000 2.696 282 M HA 0.180 4.659 4.480 -0.002 0.000 0.220 282 M C 1.332 177.565 176.300 -0.112 0.000 1.133 282 M CA 0.614 55.878 55.300 -0.059 0.000 1.016 282 M CB -1.078 31.511 32.600 -0.018 0.000 1.740 282 M HN 0.504 nan 8.290 nan 0.000 0.502 283 G N 0.812 109.486 108.800 -0.210 0.000 2.148 283 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.203 283 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.203 283 G C -0.127 174.646 174.900 -0.211 0.000 0.993 283 G CA -0.031 44.929 45.100 -0.234 0.000 0.661 283 G HN 0.464 nan 8.290 nan 0.000 0.518 284 D N 1.057 121.338 120.400 -0.199 0.000 2.522 284 D HA 0.582 5.221 4.640 -0.002 0.000 0.218 284 D C 1.642 177.838 176.300 -0.174 0.000 1.149 284 D CA 0.402 54.313 54.000 -0.149 0.000 0.981 284 D CB 0.266 41.010 40.800 -0.092 0.000 1.041 284 D HN 0.066 nan 8.370 nan 0.000 0.518 285 S N 1.387 116.982 115.700 -0.176 0.000 2.369 285 S HA -0.275 4.194 4.470 -0.002 0.000 0.225 285 S C 2.116 176.681 174.600 -0.058 0.000 1.043 285 S CA 1.726 59.860 58.200 -0.110 0.000 1.074 285 S CB -0.406 62.740 63.200 -0.091 0.000 0.962 285 S HN 0.725 nan 8.310 nan 0.000 0.433 286 S N 2.189 117.827 115.700 -0.104 0.000 2.413 286 S HA -0.205 4.264 4.470 -0.002 0.000 0.237 286 S C 2.024 176.473 174.600 -0.251 0.000 1.044 286 S CA 1.750 59.868 58.200 -0.138 0.000 1.024 286 S CB -1.272 61.865 63.200 -0.104 0.000 0.829 286 S HN 0.586 nan 8.310 nan 0.000 0.475 287 V N -0.308 119.395 119.914 -0.351 0.000 2.490 287 V HA -0.190 3.929 4.120 -0.002 0.000 0.250 287 V C 2.671 178.016 176.094 -1.248 0.000 1.061 287 V CA 2.106 64.003 62.300 -0.671 0.000 1.064 287 V CB -1.482 29.957 31.823 -0.640 0.000 0.670 287 V HN 0.609 nan 8.190 nan 0.000 0.461 288 Q N 0.491 119.655 119.800 -1.060 0.000 2.061 288 Q HA -0.323 4.016 4.340 -0.002 0.000 0.204 288 Q C 2.138 177.891 176.000 -0.410 0.000 0.984 288 Q CA 2.554 57.807 55.803 -0.918 0.000 0.846 288 Q CB -0.253 28.087 28.738 -0.663 0.000 0.902 288 Q HN 0.808 nan 8.270 nan 0.000 0.421 289 D N -0.649 119.587 120.400 -0.273 0.000 2.144 289 D HA -0.155 4.484 4.640 -0.002 0.000 0.200 289 D C 1.806 178.041 176.300 -0.110 0.000 0.978 289 D CA 1.137 55.058 54.000 -0.131 0.000 0.833 289 D CB 0.164 40.915 40.800 -0.082 0.000 0.961 289 D HN 0.290 nan 8.370 nan 0.000 0.470 290 Q N -0.796 118.892 119.800 -0.187 0.000 2.124 290 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 290 Q C 1.823 177.832 176.000 0.016 0.000 0.977 290 Q CA 1.082 56.823 55.803 -0.104 0.000 0.850 290 Q CB -0.138 28.517 28.738 -0.137 0.000 0.901 290 Q HN 0.491 nan 8.270 nan 0.000 0.429 291 W N 1.415 122.671 121.300 -0.072 0.000 2.358 291 W HA -0.125 4.533 4.660 -0.002 0.000 0.303 291 W C 2.081 178.571 176.519 -0.049 0.000 1.208 291 W CA 0.754 58.055 57.345 -0.073 0.000 1.274 291 W CB -0.931 28.472 29.460 -0.095 0.000 1.138 291 W HN 0.188 nan 8.180 nan 0.000 0.515 292 K N 0.558 121.068 120.400 0.183 0.000 2.063 292 K HA -0.199 4.119 4.320 -0.002 0.000 0.208 292 K C 1.811 178.463 176.600 0.086 0.000 1.048 292 K CA 1.653 58.028 56.287 0.145 0.000 0.928 292 K CB -0.060 32.500 32.500 0.099 0.000 0.713 292 K HN -0.093 nan 8.250 nan 0.000 0.442 293 E N 1.064 121.288 120.200 0.040 0.000 2.017 293 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 293 E C 2.168 178.679 176.600 -0.148 0.000 0.997 293 E CA 1.154 57.559 56.400 0.007 0.000 0.804 293 E CB -0.383 29.330 29.700 0.022 0.000 0.757 293 E HN 0.368 nan 8.360 nan 0.000 0.448 294 L N 1.617 122.749 121.223 -0.153 0.000 2.261 294 L HA -0.178 4.160 4.340 -0.002 0.000 0.216 294 L C 2.596 179.118 176.870 -0.581 0.000 1.114 294 L CA 1.395 56.045 54.840 -0.316 0.000 0.777 294 L CB -0.628 41.389 42.059 -0.069 0.000 0.910 294 L HN 0.131 nan 8.230 nan 0.000 0.440 295 S N -1.713 113.791 115.700 -0.326 0.000 2.446 295 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 295 S C 0.640 175.143 174.600 -0.161 0.000 1.016 295 S CA 0.288 58.346 58.200 -0.237 0.000 0.943 295 S CB -0.395 62.842 63.200 0.061 0.000 0.786 295 S HN 0.641 nan 8.310 nan 0.000 0.508 296 H N 1.605 120.738 119.070 0.104 0.000 2.819 296 H HA -0.123 4.432 4.556 -0.002 0.000 0.323 296 H C 0.869 176.300 175.328 0.173 0.000 1.243 296 H CA 0.699 56.809 56.048 0.102 0.000 1.163 296 H CB -2.094 27.698 29.762 0.049 0.000 1.493 296 H HN 0.858 nan 8.280 nan 0.000 0.434 297 E N -0.353 120.031 120.200 0.307 0.000 2.347 297 E HA -0.073 4.276 4.350 -0.002 0.000 0.196 297 E C 0.382 177.048 176.600 0.110 0.000 1.008 297 E CA 0.722 57.297 56.400 0.291 0.000 0.852 297 E CB 0.396 30.289 29.700 0.321 0.000 0.783 297 E HN 0.497 nan 8.360 nan 0.000 0.505 298 D N 0.000 120.468 120.400 0.114 0.000 6.856 298 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 298 D CA 0.000 54.035 54.000 0.058 0.000 0.868 298 D CB 0.000 40.837 40.800 0.062 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683