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 1rqk_1_M DATA FIRST_RESID 1 DATA SEQUENCE AEYQNIFSQV QVRGPADLGM TEDVNLANRS GVGPFSTLLG WFGNAQLGPI DATA SEQUENCE YLGSLGVLSL FSGLMWFFTI GIWFWYQAGW NPAVFLRDLF FFSLEPPAPE DATA SEQUENCE YGLSFAAPLK EGGLWLIASF FMFVAVWSWW GRTYLRAQAL GMGKHTAWAF DATA SEQUENCE LSAIWLWMVL GFIRPILMGS WSEAVPYGIF SHLDWTNNFS LVHGNLFYNP DATA SEQUENCE FHGLSIAFLY GSALLFAMHG ATILAVSRFG GERELEQIAD RGTAAERAAL DATA SEQUENCE FWRWTMGFNA TMEGIHRWAI WMAVLVTLTG GIGILLSGTV VDNWYVWGQN DATA SEQUENCE HG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 E N 0.204 120.428 120.200 0.039 0.000 2.266 2 E HA 0.510 4.860 4.350 0.000 0.000 0.277 2 E C -0.767 175.890 176.600 0.096 0.000 1.018 2 E CA -0.560 55.873 56.400 0.056 0.000 0.840 2 E CB 1.057 30.772 29.700 0.025 0.000 1.082 2 E HN 0.716 nan 8.360 nan 0.000 0.395 3 Y N 2.418 122.708 120.300 -0.017 0.000 2.712 3 Y HA -0.084 4.466 4.550 0.000 0.000 0.333 3 Y C 0.636 176.518 175.900 -0.031 0.000 1.225 3 Y CA 0.395 58.487 58.100 -0.014 0.000 1.499 3 Y CB 0.881 39.333 38.460 -0.013 0.000 1.288 3 Y HN 0.584 nan 8.280 nan 0.000 0.575 4 Q N 3.272 122.748 119.800 -0.540 0.000 2.378 4 Q HA -0.002 4.338 4.340 0.000 0.000 0.216 4 Q C 0.452 176.037 176.000 -0.691 0.000 0.892 4 Q CA 0.736 56.245 55.803 -0.491 0.000 0.931 4 Q CB -0.043 28.540 28.738 -0.259 0.000 1.086 4 Q HN 0.883 nan 8.270 nan 0.000 0.528 5 N N -0.299 117.653 118.700 -1.247 0.000 2.815 5 N HA -0.148 4.592 4.740 0.000 0.000 0.249 5 N C 0.270 175.536 175.510 -0.408 0.000 1.114 5 N CA 0.362 52.935 53.050 -0.794 0.000 0.717 5 N CB -0.967 37.225 38.487 -0.492 0.000 1.074 5 N HN 0.160 nan 8.380 nan 0.000 0.555 6 I N -1.344 118.987 120.570 -0.398 0.000 2.494 6 I HA 0.081 4.251 4.170 0.000 0.000 0.250 6 I C 0.639 176.425 176.117 -0.551 0.000 1.112 6 I CA 1.111 62.122 61.300 -0.482 0.000 1.438 6 I CB -0.518 37.149 38.000 -0.555 0.000 1.111 6 I HN 0.009 nan 8.210 nan 0.000 0.431 7 F N 0.406 120.456 119.950 0.166 0.000 2.522 7 F HA 0.410 4.937 4.527 0.000 0.000 0.324 7 F C 0.886 176.904 175.800 0.364 0.000 1.077 7 F CA -1.006 57.168 58.000 0.289 0.000 0.944 7 F CB 0.971 40.127 39.000 0.260 0.000 1.175 7 F HN -0.316 nan 8.300 nan 0.000 0.468 8 S N 1.244 117.298 115.700 0.589 0.000 2.562 8 S HA 0.067 4.537 4.470 0.000 0.000 0.281 8 S C 0.916 175.810 174.600 0.490 0.000 1.333 8 S CA -0.500 57.976 58.200 0.460 0.000 1.052 8 S CB 0.909 64.297 63.200 0.313 0.000 0.884 8 S HN 0.685 nan 8.310 nan 0.000 0.506 9 Q N 0.806 120.752 119.800 0.244 0.000 2.212 9 Q HA 0.113 4.453 4.340 0.000 0.000 0.199 9 Q C -0.228 175.916 176.000 0.239 0.000 0.950 9 Q CA 0.653 56.545 55.803 0.148 0.000 0.863 9 Q CB 0.134 28.786 28.738 -0.144 0.000 0.944 9 Q HN 0.420 nan 8.270 nan 0.000 0.465 10 V N 1.162 121.173 119.914 0.162 0.000 2.709 10 V HA 0.238 4.358 4.120 0.000 0.000 0.308 10 V C -0.790 175.304 176.094 -0.001 0.000 1.062 10 V CA -0.908 61.446 62.300 0.089 0.000 0.901 10 V CB 2.048 33.884 31.823 0.022 0.000 1.003 10 V HN 0.096 nan 8.190 nan 0.000 0.425 11 Q N 1.925 121.654 119.800 -0.119 0.000 2.235 11 Q HA 0.779 5.119 4.340 0.000 0.000 0.256 11 Q C -1.322 174.599 176.000 -0.132 0.000 0.951 11 Q CA -0.661 55.024 55.803 -0.196 0.000 0.890 11 Q CB 2.859 31.354 28.738 -0.406 0.000 1.279 11 Q HN 0.521 nan 8.270 nan 0.000 0.444 12 V N 2.280 122.127 119.914 -0.113 0.000 2.709 12 V HA 0.541 4.661 4.120 0.000 0.000 0.308 12 V C -0.858 175.170 176.094 -0.110 0.000 1.062 12 V CA -0.611 61.632 62.300 -0.094 0.000 0.901 12 V CB 2.205 33.992 31.823 -0.060 0.000 1.003 12 V HN 0.665 nan 8.190 nan 0.000 0.425 13 R N 2.530 122.946 120.500 -0.139 0.000 2.621 13 R HA 0.751 5.091 4.340 0.000 0.000 0.284 13 R C -0.319 175.876 176.300 -0.176 0.000 0.998 13 R CA -0.180 55.802 56.100 -0.197 0.000 0.895 13 R CB 2.189 32.282 30.300 -0.346 0.000 1.195 13 R HN 0.879 nan 8.270 nan 0.000 0.450 14 G N 2.570 111.286 108.800 -0.140 0.000 3.175 14 G HA2 0.565 4.525 3.960 0.000 0.000 0.255 14 G HA3 0.565 4.525 3.960 0.000 0.000 0.255 14 G C -2.530 172.324 174.900 -0.078 0.000 1.352 14 G CA -1.180 43.864 45.100 -0.093 0.000 1.037 14 G HN 0.440 nan 8.290 nan 0.000 0.556 15 P HA 0.374 nan 4.420 nan 0.000 0.267 15 P C 0.117 177.497 177.300 0.134 0.000 1.200 15 P CA -0.031 63.090 63.100 0.035 0.000 0.772 15 P CB 0.561 32.275 31.700 0.023 0.000 0.855 16 A N 1.962 124.913 122.820 0.219 0.000 2.531 16 A HA 0.066 4.386 4.320 0.000 0.000 0.236 16 A C 0.352 178.002 177.584 0.110 0.000 1.062 16 A CA 0.177 52.370 52.037 0.260 0.000 0.760 16 A CB -0.266 18.839 19.000 0.175 0.000 0.995 16 A HN 0.505 nan 8.150 nan 0.000 0.501 17 D N 2.294 122.738 120.400 0.073 0.000 2.380 17 D HA 0.304 4.944 4.640 0.000 0.000 0.230 17 D C 0.924 177.224 176.300 0.001 0.000 1.154 17 D CA -0.143 53.875 54.000 0.030 0.000 0.859 17 D CB 0.593 41.407 40.800 0.025 0.000 1.045 17 D HN 0.436 nan 8.370 nan 0.000 0.495 18 L N 2.733 123.958 121.223 0.003 0.000 2.478 18 L HA 0.189 4.529 4.340 0.000 0.000 0.223 18 L C 1.402 178.267 176.870 -0.009 0.000 1.140 18 L CA 0.439 55.276 54.840 -0.005 0.000 0.842 18 L CB -0.850 41.208 42.059 -0.001 0.000 0.953 18 L HN 0.612 nan 8.230 nan 0.000 0.452 19 G N -0.112 108.682 108.800 -0.011 0.000 2.712 19 G HA2 -0.170 3.790 3.960 0.000 0.000 0.683 19 G HA3 -0.170 3.790 3.960 0.000 0.000 0.683 19 G C -0.405 174.483 174.900 -0.019 0.000 1.320 19 G CA -0.925 44.164 45.100 -0.018 0.000 0.847 19 G HN -0.138 nan 8.290 nan 0.000 0.553 20 M N 0.332 119.915 119.600 -0.028 0.000 2.243 20 M HA 0.311 4.791 4.480 0.000 0.000 0.341 20 M C 1.645 177.926 176.300 -0.031 0.000 1.130 20 M CA 0.476 55.757 55.300 -0.031 0.000 1.162 20 M CB 0.277 32.852 32.600 -0.042 0.000 1.497 20 M HN 0.701 nan 8.290 nan 0.000 0.456 21 T N 0.075 114.612 114.554 -0.028 0.000 2.990 21 T HA 0.039 4.389 4.350 0.000 0.000 0.237 21 T C 0.615 175.293 174.700 -0.038 0.000 1.009 21 T CA 0.125 62.210 62.100 -0.025 0.000 1.195 21 T CB 0.218 69.077 68.868 -0.015 0.000 0.885 21 T HN 0.619 nan 8.240 nan 0.000 0.424 22 E N 1.124 121.301 120.200 -0.038 0.000 3.401 22 E HA -0.203 4.147 4.350 0.000 0.000 0.352 22 E C -0.192 176.382 176.600 -0.043 0.000 1.523 22 E CA 1.519 57.892 56.400 -0.045 0.000 1.794 22 E CB -1.195 28.468 29.700 -0.062 0.000 1.792 22 E HN 0.409 nan 8.360 nan 0.000 0.471 23 D N 1.185 121.552 120.400 -0.056 0.000 2.460 23 D HA 0.212 4.853 4.640 0.000 0.000 0.229 23 D C -0.112 176.155 176.300 -0.054 0.000 1.170 23 D CA 0.093 54.063 54.000 -0.049 0.000 0.827 23 D CB 0.087 40.855 40.800 -0.054 0.000 0.973 23 D HN -0.057 nan 8.370 nan 0.000 0.496 24 V N 1.561 121.444 119.914 -0.051 0.000 2.732 24 V HA 0.046 4.166 4.120 0.000 0.000 0.297 24 V C 0.764 176.881 176.094 0.038 0.000 1.060 24 V CA -0.760 61.512 62.300 -0.046 0.000 1.038 24 V CB 1.506 33.294 31.823 -0.057 0.000 1.003 24 V HN 0.093 nan 8.190 nan 0.000 0.481 25 N N 3.878 122.652 118.700 0.123 0.000 2.415 25 N HA 0.189 4.929 4.740 0.000 0.000 0.250 25 N C 0.673 176.277 175.510 0.157 0.000 1.127 25 N CA 0.005 53.135 53.050 0.134 0.000 0.945 25 N CB 0.619 39.193 38.487 0.144 0.000 1.196 25 N HN 0.647 nan 8.380 nan 0.000 0.499 26 L N 2.272 123.539 121.223 0.073 0.000 2.291 26 L HA -0.043 4.297 4.340 0.000 0.000 0.214 26 L C 2.023 178.891 176.870 -0.004 0.000 1.120 26 L CA 0.710 55.577 54.840 0.046 0.000 0.799 26 L CB -0.455 41.617 42.059 0.021 0.000 0.925 26 L HN 0.554 nan 8.230 nan 0.000 0.446 27 A N 0.554 123.364 122.820 -0.016 0.000 2.131 27 A HA -0.199 4.121 4.320 0.000 0.000 0.220 27 A C 1.580 179.095 177.584 -0.116 0.000 1.158 27 A CA 1.744 53.750 52.037 -0.051 0.000 0.665 27 A CB -0.623 18.355 19.000 -0.038 0.000 0.795 27 A HN 0.553 nan 8.150 nan 0.000 0.460 28 N N -1.364 117.217 118.700 -0.199 0.000 2.187 28 N HA 0.140 4.880 4.740 0.000 0.000 0.212 28 N C 0.121 175.327 175.510 -0.507 0.000 1.152 28 N CA -0.206 52.579 53.050 -0.441 0.000 0.872 28 N CB 0.506 38.504 38.487 -0.815 0.000 1.025 28 N HN 0.297 nan 8.380 nan 0.000 0.514 29 R N 0.872 121.235 120.500 -0.228 0.000 2.459 29 R HA 0.296 4.636 4.340 0.000 0.000 0.281 29 R C 0.518 176.758 176.300 -0.100 0.000 1.050 29 R CA -0.266 55.766 56.100 -0.114 0.000 1.055 29 R CB 1.036 31.337 30.300 0.001 0.000 1.045 29 R HN 0.185 nan 8.270 nan 0.000 0.495 30 S N 0.622 116.276 115.700 -0.078 0.000 2.632 30 S HA 0.365 4.835 4.470 0.000 0.000 0.267 30 S C 0.688 175.260 174.600 -0.046 0.000 1.193 30 S CA -0.704 57.458 58.200 -0.063 0.000 1.003 30 S CB 0.746 63.914 63.200 -0.053 0.000 1.073 30 S HN 0.652 nan 8.310 nan 0.000 0.553 31 G N -0.608 108.168 108.800 -0.040 0.000 2.599 31 G HA2 0.473 4.433 3.960 0.000 0.000 0.264 31 G HA3 0.473 4.433 3.960 0.000 0.000 0.264 31 G C -0.279 174.595 174.900 -0.044 0.000 1.200 31 G CA -0.777 44.303 45.100 -0.034 0.000 0.896 31 G HN 0.823 nan 8.290 nan 0.000 0.536 32 V N 0.310 120.195 119.914 -0.047 0.000 2.811 32 V HA 0.501 4.621 4.120 0.000 0.000 0.302 32 V C 1.354 177.394 176.094 -0.090 0.000 1.063 32 V CA 0.042 62.292 62.300 -0.083 0.000 1.088 32 V CB 0.691 32.459 31.823 -0.092 0.000 0.982 32 V HN 0.929 nan 8.190 nan 0.000 0.485 33 G N 3.142 111.861 108.800 -0.134 0.000 2.532 33 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 33 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 33 G C -2.515 172.297 174.900 -0.146 0.000 1.349 33 G CA -1.088 43.944 45.100 -0.113 0.000 1.038 33 G HN 0.658 nan 8.290 nan 0.000 0.518 34 P HA 0.338 nan 4.420 nan 0.000 0.275 34 P C -1.123 176.111 177.300 -0.111 0.000 1.266 34 P CA -0.448 62.638 63.100 -0.023 0.000 0.793 34 P CB 0.552 32.266 31.700 0.024 0.000 1.074 35 F N -0.642 119.297 119.950 -0.019 0.000 2.415 35 F HA 0.294 4.821 4.527 0.000 0.000 0.348 35 F C 1.199 176.982 175.800 -0.029 0.000 1.119 35 F CA -0.142 57.841 58.000 -0.028 0.000 1.069 35 F CB 1.224 40.200 39.000 -0.039 0.000 1.124 35 F HN 0.060 nan 8.300 nan 0.000 0.472 36 S N 2.324 118.092 115.700 0.113 0.000 2.411 36 S HA 0.158 4.629 4.470 0.000 0.000 0.294 36 S C 1.060 175.681 174.600 0.034 0.000 1.115 36 S CA -0.470 57.770 58.200 0.067 0.000 1.071 36 S CB 0.662 63.888 63.200 0.044 0.000 0.967 36 S HN 0.772 nan 8.310 nan 0.000 0.488 37 T N 5.676 120.232 114.554 0.004 0.000 2.788 37 T HA -0.116 4.234 4.350 0.000 0.000 0.268 37 T C 1.787 176.420 174.700 -0.112 0.000 1.044 37 T CA 1.361 63.393 62.100 -0.114 0.000 1.139 37 T CB -0.300 68.536 68.868 -0.054 0.000 0.867 37 T HN 0.576 nan 8.240 nan 0.000 0.454 38 L N 1.073 122.346 121.223 0.083 0.000 1.989 38 L HA -0.040 4.300 4.340 0.000 0.000 0.211 38 L C 2.195 179.193 176.870 0.213 0.000 1.071 38 L CA 1.722 56.693 54.840 0.219 0.000 0.749 38 L CB -0.644 41.501 42.059 0.144 0.000 0.890 38 L HN 0.242 nan 8.230 nan 0.000 0.431 39 L N -0.669 120.628 121.223 0.123 0.000 2.131 39 L HA -0.149 4.191 4.340 0.000 0.000 0.210 39 L C 2.468 179.430 176.870 0.154 0.000 1.092 39 L CA 1.144 56.073 54.840 0.149 0.000 0.759 39 L CB -1.332 40.787 42.059 0.100 0.000 0.903 39 L HN 0.524 nan 8.230 nan 0.000 0.435 40 G N -0.864 107.935 108.800 -0.002 0.000 2.470 40 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 40 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 40 G C 1.072 175.909 174.900 -0.104 0.000 1.121 40 G CA 0.108 45.144 45.100 -0.107 0.000 0.766 40 G HN 0.447 nan 8.290 nan 0.000 0.553 41 W N -1.375 120.034 121.300 0.183 0.000 2.525 41 W HA 0.250 4.910 4.660 0.000 0.000 0.259 41 W C 1.806 178.592 176.519 0.444 0.000 1.253 41 W CA -0.348 57.148 57.345 0.252 0.000 1.262 41 W CB -0.087 29.468 29.460 0.159 0.000 1.122 41 W HN 0.170 nan 8.180 nan 0.000 0.607 42 F N -1.318 118.857 119.950 0.376 0.000 2.667 42 F HA 0.449 4.976 4.527 0.000 0.000 0.288 42 F C 1.309 177.199 175.800 0.149 0.000 1.086 42 F CA 1.042 59.223 58.000 0.301 0.000 1.297 42 F CB 0.030 39.209 39.000 0.298 0.000 1.059 42 F HN -0.231 nan 8.300 nan 0.000 0.624 43 G N -0.393 108.522 108.800 0.190 0.000 2.793 43 G HA2 0.182 4.142 3.960 0.000 0.000 0.248 43 G HA3 0.182 4.142 3.960 0.000 0.000 0.248 43 G C -1.323 173.616 174.900 0.065 0.000 1.198 43 G CA -1.003 44.132 45.100 0.059 0.000 0.865 43 G HN 0.042 nan 8.290 nan 0.000 0.534 44 N N 0.306 119.035 118.700 0.047 0.000 2.479 44 N HA 0.392 5.132 4.740 0.000 0.000 0.257 44 N C 1.098 176.638 175.510 0.050 0.000 1.232 44 N CA 0.250 53.324 53.050 0.040 0.000 0.920 44 N CB 1.724 40.225 38.487 0.023 0.000 1.105 44 N HN 0.549 nan 8.380 nan 0.000 0.444 45 A N 1.485 124.348 122.820 0.071 0.000 2.081 45 A HA -0.081 4.239 4.320 0.000 0.000 0.214 45 A C 0.916 178.516 177.584 0.027 0.000 1.158 45 A CA 0.517 52.617 52.037 0.104 0.000 0.724 45 A CB -0.037 19.087 19.000 0.206 0.000 0.826 45 A HN 0.762 nan 8.150 nan 0.000 0.463 46 Q N 0.670 120.427 119.800 -0.072 0.000 2.293 46 Q HA 0.459 4.799 4.340 0.000 0.000 0.263 46 Q C -1.325 174.518 176.000 -0.262 0.000 1.002 46 Q CA -0.214 55.346 55.803 -0.404 0.000 0.910 46 Q CB 0.356 28.870 28.738 -0.372 0.000 1.185 46 Q HN 0.504 nan 8.270 nan 0.000 0.401 47 L N 4.193 125.234 121.223 -0.303 0.000 2.289 47 L HA 0.650 4.990 4.340 0.000 0.000 0.285 47 L C 0.616 177.369 176.870 -0.196 0.000 1.049 47 L CA 0.016 54.748 54.840 -0.181 0.000 0.804 47 L CB 1.344 43.326 42.059 -0.128 0.000 1.195 47 L HN 0.974 nan 8.230 nan 0.000 0.428 48 G N 3.452 112.177 108.800 -0.125 0.000 2.781 48 G HA2 -0.129 3.831 3.960 0.000 0.000 0.683 48 G HA3 -0.129 3.831 3.960 0.000 0.000 0.683 48 G C -2.993 171.845 174.900 -0.102 0.000 1.390 48 G CA -1.021 44.019 45.100 -0.100 0.000 0.850 48 G HN 0.441 nan 8.290 nan 0.000 0.557 49 P HA 0.669 nan 4.420 nan 0.000 0.293 49 P C -0.138 177.148 177.300 -0.024 0.000 1.304 49 P CA -0.623 62.450 63.100 -0.046 0.000 0.767 49 P CB 0.976 32.657 31.700 -0.032 0.000 1.247 50 I N -0.637 119.926 120.570 -0.013 0.000 2.892 50 I HA 0.335 4.505 4.170 0.000 0.000 0.306 50 I C -1.215 174.922 176.117 0.033 0.000 1.078 50 I CA -1.209 60.099 61.300 0.014 0.000 1.032 50 I CB 2.121 40.125 38.000 0.006 0.000 1.229 50 I HN 0.300 nan 8.210 nan 0.000 0.435 51 Y N 6.223 126.483 120.300 -0.066 0.000 2.328 51 Y HA 0.479 5.029 4.550 0.000 0.000 0.337 51 Y C -1.080 174.778 175.900 -0.070 0.000 1.008 51 Y CA -0.539 57.516 58.100 -0.076 0.000 1.129 51 Y CB 0.973 39.370 38.460 -0.104 0.000 1.185 51 Y HN 0.311 nan 8.280 nan 0.000 0.476 52 L N 6.857 127.793 121.223 -0.479 0.000 2.401 52 L HA 0.497 4.837 4.340 0.000 0.000 0.263 52 L C 0.247 176.911 176.870 -0.343 0.000 1.004 52 L CA -0.274 54.413 54.840 -0.254 0.000 0.881 52 L CB 0.688 42.658 42.059 -0.149 0.000 1.219 52 L HN 0.889 nan 8.230 nan 0.000 0.441 53 G N 1.310 110.029 108.800 -0.135 0.000 2.583 53 G HA2 0.417 4.377 3.960 0.000 0.000 0.280 53 G HA3 0.417 4.377 3.960 0.000 0.000 0.280 53 G C 0.737 175.637 174.900 -0.000 0.000 1.376 53 G CA 0.011 45.092 45.100 -0.032 0.000 1.043 53 G HN 0.474 nan 8.290 nan 0.000 0.538 54 S N -0.766 114.946 115.700 0.020 0.000 2.368 54 S HA -0.135 4.335 4.470 0.000 0.000 0.225 54 S C 2.291 176.916 174.600 0.042 0.000 1.030 54 S CA 0.898 59.111 58.200 0.022 0.000 0.999 54 S CB -0.301 62.913 63.200 0.023 0.000 0.844 54 S HN 0.272 nan 8.310 nan 0.000 0.459 55 L N 1.667 122.917 121.223 0.045 0.000 2.156 55 L HA 0.120 4.460 4.340 0.000 0.000 0.208 55 L C 2.329 179.231 176.870 0.053 0.000 1.095 55 L CA 1.439 56.307 54.840 0.047 0.000 0.770 55 L CB -1.305 40.763 42.059 0.014 0.000 0.914 55 L HN 0.345 nan 8.230 nan 0.000 0.439 56 G N -1.550 107.270 108.800 0.034 0.000 2.404 56 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 56 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 56 G C 1.537 176.508 174.900 0.117 0.000 1.174 56 G CA 0.942 46.075 45.100 0.056 0.000 0.780 56 G HN 0.265 nan 8.290 nan 0.000 0.537 57 V N 0.625 120.588 119.914 0.083 0.000 2.427 57 V HA -0.083 4.037 4.120 0.000 0.000 0.248 57 V C 2.638 178.822 176.094 0.151 0.000 1.051 57 V CA 1.402 63.760 62.300 0.097 0.000 1.048 57 V CB -0.318 31.532 31.823 0.045 0.000 0.666 57 V HN 0.329 nan 8.190 nan 0.000 0.456 58 L N 0.083 121.389 121.223 0.137 0.000 1.976 58 L HA -0.144 4.196 4.340 0.000 0.000 0.209 58 L C 2.647 179.653 176.870 0.227 0.000 1.071 58 L CA 2.425 57.376 54.840 0.184 0.000 0.746 58 L CB -0.954 41.191 42.059 0.143 0.000 0.890 58 L HN 0.287 nan 8.230 nan 0.000 0.432 59 S N -0.879 114.946 115.700 0.207 0.000 2.368 59 S HA -0.264 4.206 4.470 0.000 0.000 0.226 59 S C 2.066 176.764 174.600 0.164 0.000 1.044 59 S CA 2.153 60.489 58.200 0.226 0.000 1.062 59 S CB -0.551 62.888 63.200 0.398 0.000 0.931 59 S HN 0.466 nan 8.310 nan 0.000 0.440 60 L N -0.278 121.053 121.223 0.179 0.000 2.109 60 L HA 0.034 4.374 4.340 0.000 0.000 0.207 60 L C 2.110 179.023 176.870 0.071 0.000 1.086 60 L CA 1.357 56.255 54.840 0.097 0.000 0.760 60 L CB -0.387 41.744 42.059 0.120 0.000 0.910 60 L HN 0.451 nan 8.230 nan 0.000 0.437 61 F N -0.152 119.810 119.950 0.020 0.000 2.102 61 F HA -0.263 4.264 4.527 0.000 0.000 0.298 61 F C 2.488 178.270 175.800 -0.031 0.000 1.105 61 F CA 2.008 60.011 58.000 0.005 0.000 1.239 61 F CB -0.337 38.679 39.000 0.027 0.000 0.991 61 F HN 0.053 nan 8.300 nan 0.000 0.474 62 S N 0.368 116.060 115.700 -0.013 0.000 2.355 62 S HA -0.056 4.414 4.470 0.000 0.000 0.222 62 S C 2.396 176.910 174.600 -0.142 0.000 1.031 62 S CA 0.929 59.071 58.200 -0.098 0.000 0.993 62 S CB -1.476 61.812 63.200 0.148 0.000 0.859 62 S HN 0.585 nan 8.310 nan 0.000 0.453 63 G N 2.519 111.268 108.800 -0.085 0.000 2.476 63 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 63 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 63 G C 1.343 176.197 174.900 -0.076 0.000 1.164 63 G CA 0.969 46.028 45.100 -0.068 0.000 0.768 63 G HN 0.440 nan 8.290 nan 0.000 0.560 64 L N -0.318 120.752 121.223 -0.255 0.000 2.083 64 L HA -0.086 4.254 4.340 0.000 0.000 0.209 64 L C 3.028 179.651 176.870 -0.412 0.000 1.083 64 L CA 0.751 55.337 54.840 -0.424 0.000 0.752 64 L CB -0.374 41.465 42.059 -0.367 0.000 0.899 64 L HN 0.164 nan 8.230 nan 0.000 0.433 65 M N -1.380 117.930 119.600 -0.482 0.000 2.279 65 M HA -0.209 4.271 4.480 0.000 0.000 0.264 65 M C 1.958 178.093 176.300 -0.275 0.000 1.062 65 M CA 1.448 56.406 55.300 -0.571 0.000 1.099 65 M CB -1.184 30.566 32.600 -1.416 0.000 1.394 65 M HN 0.434 nan 8.290 nan 0.000 0.426 66 W N 0.291 121.417 121.300 -0.289 0.000 2.380 66 W HA -0.215 4.445 4.660 0.000 0.000 0.317 66 W C 2.155 178.583 176.519 -0.152 0.000 1.196 66 W CA 1.171 58.438 57.345 -0.130 0.000 1.307 66 W CB -1.065 28.322 29.460 -0.122 0.000 1.157 66 W HN 0.144 nan 8.180 nan 0.000 0.483 67 F N 0.494 120.102 119.950 -0.571 0.000 2.063 67 F HA -0.289 4.238 4.527 0.000 0.000 0.298 67 F C 2.214 177.709 175.800 -0.508 0.000 1.109 67 F CA 2.508 60.045 58.000 -0.771 0.000 1.212 67 F CB -1.138 37.481 39.000 -0.635 0.000 0.973 67 F HN -0.138 nan 8.300 nan 0.000 0.480 68 F N -0.123 119.759 119.950 -0.114 0.000 2.234 68 F HA -0.142 4.385 4.527 0.000 0.000 0.299 68 F C 2.551 178.261 175.800 -0.151 0.000 1.087 68 F CA 1.550 59.475 58.000 -0.124 0.000 1.340 68 F CB -1.726 37.232 39.000 -0.071 0.000 1.031 68 F HN -0.116 nan 8.300 nan 0.000 0.500 69 T N 0.763 115.319 114.554 0.003 0.000 2.708 69 T HA -0.171 4.179 4.350 0.000 0.000 0.266 69 T C 2.245 176.898 174.700 -0.079 0.000 1.037 69 T CA 1.527 63.633 62.100 0.011 0.000 1.146 69 T CB -0.480 68.424 68.868 0.061 0.000 0.865 69 T HN 0.150 nan 8.240 nan 0.000 0.435 70 I N 1.149 121.507 120.570 -0.352 0.000 2.142 70 I HA -0.131 4.039 4.170 0.000 0.000 0.240 70 I C 2.957 178.774 176.117 -0.500 0.000 1.078 70 I CA 1.456 62.446 61.300 -0.517 0.000 1.343 70 I CB -0.839 36.588 38.000 -0.956 0.000 1.046 70 I HN 0.321 nan 8.210 nan 0.000 0.405 71 G N 1.305 109.829 108.800 -0.461 0.000 2.469 71 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 71 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 71 G C 1.587 176.632 174.900 0.243 0.000 1.136 71 G CA 0.555 45.584 45.100 -0.119 0.000 0.759 71 G HN 0.200 nan 8.290 nan 0.000 0.562 72 I N -0.180 120.524 120.570 0.224 0.000 2.163 72 I HA -0.144 4.026 4.170 0.000 0.000 0.243 72 I C 2.397 178.691 176.117 0.295 0.000 1.085 72 I CA 0.700 62.180 61.300 0.301 0.000 1.347 72 I CB -1.183 36.971 38.000 0.257 0.000 1.044 72 I HN 0.467 nan 8.210 nan 0.000 0.408 73 W N 1.139 122.498 121.300 0.099 0.000 2.358 73 W HA -0.288 4.372 4.660 0.000 0.000 0.303 73 W C 2.408 179.058 176.519 0.219 0.000 1.208 73 W CA 1.141 58.589 57.345 0.171 0.000 1.274 73 W CB -0.272 29.303 29.460 0.191 0.000 1.138 73 W HN 0.018 nan 8.180 nan 0.000 0.515 74 F N -0.563 119.305 119.950 -0.138 0.000 2.102 74 F HA -0.133 4.394 4.527 0.000 0.000 0.298 74 F C 2.107 177.419 175.800 -0.813 0.000 1.105 74 F CA 0.967 58.591 58.000 -0.627 0.000 1.239 74 F CB -1.756 37.005 39.000 -0.398 0.000 0.991 74 F HN -0.091 nan 8.300 nan 0.000 0.474 75 W N -1.034 120.182 121.300 -0.141 0.000 2.338 75 W HA -0.288 4.372 4.660 0.000 0.000 0.304 75 W C 2.656 178.549 176.519 -1.044 0.000 1.212 75 W CA 1.921 59.038 57.345 -0.380 0.000 1.264 75 W CB -1.080 28.229 29.460 -0.252 0.000 1.142 75 W HN 0.070 nan 8.180 nan 0.000 0.512 76 Y N 1.185 120.847 120.300 -1.063 0.000 2.070 76 Y HA -0.355 4.195 4.550 0.000 0.000 0.280 76 Y C 2.415 177.785 175.900 -0.884 0.000 1.148 76 Y CA 2.400 59.784 58.100 -1.194 0.000 1.125 76 Y CB -1.080 36.933 38.460 -0.745 0.000 0.975 76 Y HN 0.012 nan 8.280 nan 0.000 0.492 77 Q N -0.287 118.883 119.800 -1.049 0.000 2.197 77 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 77 Q C 1.711 177.331 176.000 -0.632 0.000 0.984 77 Q CA 1.209 56.471 55.803 -0.902 0.000 0.869 77 Q CB -0.408 27.885 28.738 -0.741 0.000 0.906 77 Q HN 0.579 nan 8.270 nan 0.000 0.426 78 A N 0.313 122.714 122.820 -0.698 0.000 2.346 78 A HA 0.307 4.627 4.320 0.000 0.000 0.242 78 A C 1.231 178.680 177.584 -0.224 0.000 1.323 78 A CA 0.445 52.295 52.037 -0.311 0.000 0.940 78 A CB -0.856 17.989 19.000 -0.257 0.000 0.943 78 A HN 0.419 nan 8.150 nan 0.000 0.501 79 G N -1.616 106.969 108.800 -0.359 0.000 2.439 79 G HA2 -0.333 3.627 3.960 0.000 0.000 0.305 79 G HA3 -0.333 3.627 3.960 0.000 0.000 0.305 79 G C 0.477 175.414 174.900 0.062 0.000 0.966 79 G CA 0.663 45.644 45.100 -0.199 0.000 0.890 79 G HN 1.176 nan 8.290 nan 0.000 0.513 80 W N -2.700 118.685 121.300 0.141 0.000 2.869 80 W HA -0.239 4.421 4.660 0.000 0.000 0.285 80 W C 0.830 177.566 176.519 0.362 0.000 1.098 80 W CA 0.661 58.182 57.345 0.293 0.000 0.571 80 W CB -2.036 27.505 29.460 0.135 0.000 2.131 80 W HN 1.002 nan 8.180 nan 0.000 1.367 81 N N -0.187 118.768 118.700 0.425 0.000 2.362 81 N HA 0.502 5.242 4.740 0.000 0.000 0.298 81 N C -1.548 174.166 175.510 0.340 0.000 1.048 81 N CA -2.353 50.920 53.050 0.372 0.000 0.858 81 N CB 2.114 40.730 38.487 0.216 0.000 1.218 81 N HN -0.320 nan 8.380 nan 0.000 0.488 82 P HA 0.080 nan 4.420 nan 0.000 0.225 82 P C 0.697 178.117 177.300 0.201 0.000 1.156 82 P CA 0.818 64.108 63.100 0.316 0.000 0.787 82 P CB 0.196 32.120 31.700 0.374 0.000 0.802 83 A N -0.183 122.727 122.820 0.150 0.000 1.854 83 A HA -0.113 4.207 4.320 0.000 0.000 0.214 83 A C 2.284 179.904 177.584 0.061 0.000 1.192 83 A CA 1.621 53.712 52.037 0.090 0.000 0.611 83 A CB -1.639 17.399 19.000 0.063 0.000 0.832 83 A HN 0.001 nan 8.150 nan 0.000 0.442 84 V N -0.924 119.029 119.914 0.064 0.000 2.392 84 V HA -0.275 3.845 4.120 0.000 0.000 0.249 84 V C 2.293 178.437 176.094 0.084 0.000 1.059 84 V CA 2.235 64.558 62.300 0.038 0.000 1.051 84 V CB -1.006 30.846 31.823 0.047 0.000 0.658 84 V HN 0.613 nan 8.190 nan 0.000 0.455 85 F N 0.211 120.110 119.950 -0.086 0.000 2.102 85 F HA -0.189 4.338 4.527 0.000 0.000 0.298 85 F C 2.067 177.840 175.800 -0.045 0.000 1.105 85 F CA 1.816 59.708 58.000 -0.180 0.000 1.239 85 F CB -0.151 38.352 39.000 -0.829 0.000 0.991 85 F HN 0.019 nan 8.300 nan 0.000 0.474 86 L N -0.186 121.085 121.223 0.079 0.000 2.156 86 L HA -0.139 4.201 4.340 0.000 0.000 0.208 86 L C 2.692 179.480 176.870 -0.138 0.000 1.095 86 L CA 1.170 56.002 54.840 -0.014 0.000 0.770 86 L CB -0.631 41.475 42.059 0.078 0.000 0.914 86 L HN 0.116 nan 8.230 nan 0.000 0.439 87 R N 0.377 120.802 120.500 -0.125 0.000 2.073 87 R HA -0.158 4.182 4.340 0.000 0.000 0.234 87 R C 0.698 176.821 176.300 -0.294 0.000 1.134 87 R CA 1.825 57.816 56.100 -0.181 0.000 0.952 87 R CB 0.031 30.239 30.300 -0.152 0.000 0.850 87 R HN 0.283 nan 8.270 nan 0.000 0.433 88 D N 0.554 120.692 120.400 -0.436 0.000 2.388 88 D HA -0.008 4.632 4.640 0.000 0.000 0.221 88 D C 1.264 176.961 176.300 -1.006 0.000 1.133 88 D CA -0.109 53.438 54.000 -0.755 0.000 0.831 88 D CB 0.422 40.579 40.800 -1.070 0.000 0.962 88 D HN 0.116 nan 8.370 nan 0.000 0.502 89 L N 0.060 120.947 121.223 -0.560 0.000 2.051 89 L HA -0.217 4.123 4.340 0.000 0.000 0.214 89 L C 1.524 178.292 176.870 -0.171 0.000 1.076 89 L CA 1.708 56.341 54.840 -0.346 0.000 0.758 89 L CB -0.426 41.548 42.059 -0.140 0.000 0.890 89 L HN -0.006 nan 8.230 nan 0.000 0.433 90 F N -1.916 117.728 119.950 -0.510 0.000 2.558 90 F HA 0.003 4.531 4.527 0.000 0.000 0.298 90 F C 1.877 177.158 175.800 -0.865 0.000 1.119 90 F CA 0.474 57.971 58.000 -0.838 0.000 1.451 90 F CB -0.718 37.451 39.000 -1.385 0.000 1.091 90 F HN 0.057 nan 8.300 nan 0.000 0.563 91 F N -2.347 117.332 119.950 -0.451 0.000 2.717 91 F HA 0.149 4.676 4.527 0.000 0.000 0.295 91 F C 0.661 176.246 175.800 -0.358 0.000 1.117 91 F CA -0.471 57.355 58.000 -0.289 0.000 1.361 91 F CB -0.312 38.508 39.000 -0.299 0.000 1.112 91 F HN -0.365 nan 8.300 nan 0.000 0.594 92 F N 0.723 120.481 119.950 -0.320 0.000 2.506 92 F HA 0.359 4.886 4.527 0.000 0.000 0.351 92 F C 0.686 176.187 175.800 -0.498 0.000 1.136 92 F CA -0.584 57.027 58.000 -0.649 0.000 1.298 92 F CB 0.477 38.544 39.000 -1.555 0.000 1.145 92 F HN -0.336 nan 8.300 nan 0.000 0.593 93 S N 2.194 117.982 115.700 0.146 0.000 2.533 93 S HA 0.556 5.026 4.470 0.000 0.000 0.271 93 S C -1.819 173.205 174.600 0.707 0.000 1.143 93 S CA -0.708 57.748 58.200 0.426 0.000 0.891 93 S CB 0.997 64.383 63.200 0.309 0.000 1.105 93 S HN 0.537 nan 8.310 nan 0.000 0.468 94 L N 4.769 126.395 121.223 0.672 0.000 2.272 94 L HA 0.589 4.929 4.340 0.000 0.000 0.284 94 L C -0.307 176.750 176.870 0.311 0.000 1.045 94 L CA 0.095 55.137 54.840 0.337 0.000 0.842 94 L CB 0.588 42.823 42.059 0.294 0.000 1.224 94 L HN 0.594 nan 8.230 nan 0.000 0.430 95 E N 6.222 126.514 120.200 0.153 0.000 2.319 95 E HA 0.425 4.775 4.350 0.000 0.000 0.268 95 E C -2.368 174.106 176.600 -0.210 0.000 1.050 95 E CA -1.927 54.485 56.400 0.020 0.000 0.878 95 E CB 0.498 30.237 29.700 0.064 0.000 1.066 95 E HN 0.425 nan 8.360 nan 0.000 0.406 96 P HA 0.206 nan 4.420 nan 0.000 0.275 96 P C -2.499 174.580 177.300 -0.369 0.000 1.266 96 P CA -1.343 61.134 63.100 -1.037 0.000 0.793 96 P CB -0.718 30.050 31.700 -1.554 0.000 1.074 97 P HA 0.100 nan 4.420 nan 0.000 0.270 97 P C -0.299 177.046 177.300 0.076 0.000 1.223 97 P CA 0.040 63.132 63.100 -0.014 0.000 0.785 97 P CB 0.006 31.740 31.700 0.056 0.000 0.923 98 A N 3.394 126.351 122.820 0.229 0.000 2.406 98 A HA 0.280 4.600 4.320 0.000 0.000 0.243 98 A C -1.275 176.382 177.584 0.122 0.000 1.082 98 A CA -0.871 51.263 52.037 0.162 0.000 0.786 98 A CB -1.162 17.938 19.000 0.168 0.000 1.029 98 A HN 0.396 nan 8.150 nan 0.000 0.495 99 P HA -0.203 nan 4.420 nan 0.000 0.216 99 P C 0.942 178.210 177.300 -0.054 0.000 1.153 99 P CA 1.852 64.942 63.100 -0.016 0.000 0.858 99 P CB -0.026 31.653 31.700 -0.036 0.000 0.789 100 E N -1.341 118.789 120.200 -0.117 0.000 2.200 100 E HA -0.255 4.095 4.350 0.000 0.000 0.211 100 E C 1.358 177.781 176.600 -0.295 0.000 1.048 100 E CA 1.635 57.876 56.400 -0.266 0.000 0.851 100 E CB -0.923 28.497 29.700 -0.466 0.000 0.747 100 E HN 0.476 nan 8.360 nan 0.000 0.462 101 Y N 0.157 120.450 120.300 -0.012 0.000 2.490 101 Y HA 0.177 4.727 4.550 0.000 0.000 0.281 101 Y C 1.791 177.663 175.900 -0.047 0.000 1.174 101 Y CA 0.115 58.212 58.100 -0.004 0.000 1.295 101 Y CB -0.105 38.377 38.460 0.038 0.000 1.062 101 Y HN 0.144 nan 8.280 nan 0.000 0.522 102 G N 1.288 110.095 108.800 0.012 0.000 2.698 102 G HA2 -0.376 3.584 3.960 0.000 0.000 0.337 102 G HA3 -0.376 3.584 3.960 0.000 0.000 0.337 102 G C 0.829 175.570 174.900 -0.266 0.000 1.286 102 G CA 1.016 46.044 45.100 -0.121 0.000 1.000 102 G HN 0.343 nan 8.290 nan 0.000 0.547 103 L N 1.866 122.833 121.223 -0.428 0.000 2.611 103 L HA 0.311 4.651 4.340 0.000 0.000 0.229 103 L C 1.837 178.479 176.870 -0.381 0.000 1.137 103 L CA 0.531 54.882 54.840 -0.814 0.000 0.901 103 L CB -0.095 41.492 42.059 -0.786 0.000 1.098 103 L HN 0.615 nan 8.230 nan 0.000 0.456 104 S N -0.529 115.102 115.700 -0.115 0.000 2.579 104 S HA 0.095 4.565 4.470 0.000 0.000 0.275 104 S C 0.380 174.962 174.600 -0.029 0.000 1.345 104 S CA -0.187 58.005 58.200 -0.014 0.000 1.031 104 S CB 0.454 63.720 63.200 0.110 0.000 0.892 104 S HN 0.200 nan 8.310 nan 0.000 0.529 105 F N 1.429 121.509 119.950 0.216 0.000 2.664 105 F HA 0.394 4.921 4.527 0.000 0.000 0.301 105 F C 1.907 177.735 175.800 0.046 0.000 1.126 105 F CA 0.041 58.118 58.000 0.129 0.000 1.373 105 F CB -0.444 38.601 39.000 0.076 0.000 1.042 105 F HN 0.765 nan 8.300 nan 0.000 0.535 106 A N 0.185 123.110 122.820 0.174 0.000 2.251 106 A HA 0.521 4.841 4.320 0.000 0.000 0.209 106 A C 1.447 179.007 177.584 -0.040 0.000 1.187 106 A CA 0.240 52.338 52.037 0.102 0.000 0.823 106 A CB -0.658 18.429 19.000 0.145 0.000 0.846 106 A HN 0.155 nan 8.150 nan 0.000 0.486 107 A N 1.806 124.477 122.820 -0.247 0.000 2.477 107 A HA 0.507 4.827 4.320 0.000 0.000 0.246 107 A C -2.045 175.354 177.584 -0.308 0.000 1.078 107 A CA -1.036 50.581 52.037 -0.700 0.000 0.770 107 A CB -0.241 18.220 19.000 -0.897 0.000 1.011 107 A HN 0.312 nan 8.150 nan 0.000 0.494 108 P HA 0.040 nan 4.420 nan 0.000 0.272 108 P C 1.152 178.413 177.300 -0.066 0.000 1.230 108 P CA -0.495 62.556 63.100 -0.080 0.000 0.788 108 P CB 0.508 32.202 31.700 -0.010 0.000 0.949 109 L N 1.077 122.287 121.223 -0.021 0.000 2.021 109 L HA -0.208 4.132 4.340 0.000 0.000 0.215 109 L C 2.064 178.905 176.870 -0.048 0.000 1.074 109 L CA 2.216 57.044 54.840 -0.020 0.000 0.760 109 L CB -0.925 41.147 42.059 0.022 0.000 0.889 109 L HN 0.546 nan 8.230 nan 0.000 0.433 110 K N -0.318 120.102 120.400 0.034 0.000 2.486 110 K HA -0.056 4.264 4.320 0.000 0.000 0.194 110 K C 0.133 176.779 176.600 0.076 0.000 1.033 110 K CA 0.485 56.852 56.287 0.133 0.000 1.004 110 K CB 0.176 32.830 32.500 0.258 0.000 0.798 110 K HN 0.383 nan 8.250 nan 0.000 0.495 111 E N -0.801 119.395 120.200 -0.008 0.000 4.230 111 E HA 0.169 4.519 4.350 0.000 0.000 0.216 111 E C 0.068 176.619 176.600 -0.083 0.000 1.132 111 E CA -0.212 56.191 56.400 0.004 0.000 1.404 111 E CB 1.401 31.148 29.700 0.079 0.000 1.183 111 E HN 0.291 nan 8.360 nan 0.000 0.431 112 G N 0.141 108.879 108.800 -0.103 0.000 2.697 112 G HA2 -0.278 3.682 3.960 0.000 0.000 0.200 112 G HA3 -0.278 3.682 3.960 0.000 0.000 0.200 112 G C 1.208 176.109 174.900 0.002 0.000 1.106 112 G CA -0.111 44.950 45.100 -0.065 0.000 0.748 112 G HN 0.457 nan 8.290 nan 0.000 0.503 113 G N 0.997 109.761 108.800 -0.060 0.000 2.505 113 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 113 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 113 G C 1.867 176.770 174.900 0.006 0.000 1.145 113 G CA 1.455 46.544 45.100 -0.019 0.000 0.761 113 G HN 0.675 nan 8.290 nan 0.000 0.571 114 L N -1.419 119.779 121.223 -0.041 0.000 2.093 114 L HA -0.014 4.326 4.340 0.000 0.000 0.208 114 L C 2.588 179.479 176.870 0.035 0.000 1.085 114 L CA 1.106 55.923 54.840 -0.038 0.000 0.755 114 L CB -0.293 41.665 42.059 -0.168 0.000 0.904 114 L HN 0.498 nan 8.230 nan 0.000 0.435 115 W N 0.634 121.872 121.300 -0.103 0.000 2.321 115 W HA -0.262 4.398 4.660 0.000 0.000 0.306 115 W C 2.150 178.719 176.519 0.084 0.000 1.217 115 W CA 1.633 59.001 57.345 0.039 0.000 1.257 115 W CB -0.104 29.338 29.460 -0.030 0.000 1.145 115 W HN 0.007 nan 8.180 nan 0.000 0.509 116 L N -0.230 121.064 121.223 0.119 0.000 2.044 116 L HA -0.192 4.148 4.340 0.000 0.000 0.205 116 L C 2.460 179.266 176.870 -0.106 0.000 1.075 116 L CA 1.333 56.137 54.840 -0.059 0.000 0.747 116 L CB -0.889 41.206 42.059 0.060 0.000 0.903 116 L HN -0.031 nan 8.230 nan 0.000 0.435 117 I N -0.078 120.458 120.570 -0.056 0.000 2.127 117 I HA -0.356 3.814 4.170 0.000 0.000 0.241 117 I C 2.810 178.918 176.117 -0.014 0.000 1.075 117 I CA 1.445 62.693 61.300 -0.087 0.000 1.334 117 I CB -0.480 37.523 38.000 0.005 0.000 1.040 117 I HN 0.229 nan 8.210 nan 0.000 0.405 118 A N -0.021 122.846 122.820 0.077 0.000 1.873 118 A HA -0.255 4.065 4.320 0.000 0.000 0.218 118 A C 2.471 180.148 177.584 0.155 0.000 1.193 118 A CA 2.514 54.661 52.037 0.184 0.000 0.629 118 A CB -0.994 17.972 19.000 -0.056 0.000 0.826 118 A HN 0.421 nan 8.150 nan 0.000 0.447 119 S N -1.115 114.506 115.700 -0.131 0.000 2.370 119 S HA -0.170 4.300 4.470 0.000 0.000 0.226 119 S C 1.647 176.227 174.600 -0.033 0.000 1.033 119 S CA 1.528 59.617 58.200 -0.185 0.000 1.011 119 S CB -0.575 62.215 63.200 -0.682 0.000 0.852 119 S HN 0.623 nan 8.310 nan 0.000 0.457 120 F N 1.908 121.738 119.950 -0.201 0.000 2.065 120 F HA -0.178 4.349 4.527 0.000 0.000 0.298 120 F C 1.708 177.484 175.800 -0.041 0.000 1.112 120 F CA 1.367 59.245 58.000 -0.202 0.000 1.212 120 F CB -0.571 38.188 39.000 -0.402 0.000 0.975 120 F HN 0.126 nan 8.300 nan 0.000 0.476 121 F N -0.102 119.836 119.950 -0.019 0.000 2.171 121 F HA -0.195 4.332 4.527 0.000 0.000 0.300 121 F C 2.681 178.391 175.800 -0.149 0.000 1.090 121 F CA 1.586 59.534 58.000 -0.087 0.000 1.293 121 F CB -1.075 37.982 39.000 0.094 0.000 1.013 121 F HN 0.053 nan 8.300 nan 0.000 0.486 122 M N -1.302 118.277 119.600 -0.035 0.000 2.159 122 M HA -0.246 4.235 4.480 0.000 0.000 0.263 122 M C 2.287 178.544 176.300 -0.071 0.000 1.063 122 M CA 1.671 56.748 55.300 -0.370 0.000 1.110 122 M CB -0.409 31.769 32.600 -0.703 0.000 1.374 122 M HN 0.208 nan 8.290 nan 0.000 0.411 123 F N 0.211 120.136 119.950 -0.042 0.000 2.134 123 F HA -0.219 4.308 4.527 0.000 0.000 0.299 123 F C 2.125 177.994 175.800 0.116 0.000 1.097 123 F CA 1.986 60.070 58.000 0.140 0.000 1.264 123 F CB -0.256 38.726 39.000 -0.030 0.000 1.001 123 F HN 0.113 nan 8.300 nan 0.000 0.479 124 V N -0.805 119.188 119.914 0.133 0.000 2.649 124 V HA 0.063 4.183 4.120 0.000 0.000 0.248 124 V C 2.291 178.434 176.094 0.082 0.000 1.054 124 V CA 1.285 63.653 62.300 0.113 0.000 1.073 124 V CB -1.311 30.509 31.823 -0.004 0.000 0.699 124 V HN 0.308 nan 8.190 nan 0.000 0.463 125 A N 0.591 123.416 122.820 0.007 0.000 1.892 125 A HA -0.127 4.193 4.320 0.000 0.000 0.218 125 A C 2.384 179.941 177.584 -0.046 0.000 1.188 125 A CA 2.631 54.653 52.037 -0.024 0.000 0.631 125 A CB -0.988 17.924 19.000 -0.146 0.000 0.822 125 A HN 0.530 nan 8.150 nan 0.000 0.447 126 V N -2.739 117.035 119.914 -0.234 0.000 2.346 126 V HA -0.226 3.894 4.120 0.000 0.000 0.244 126 V C 2.220 178.189 176.094 -0.209 0.000 1.037 126 V CA 1.579 63.640 62.300 -0.398 0.000 1.029 126 V CB -0.930 30.227 31.823 -1.109 0.000 0.663 126 V HN 0.786 nan 8.190 nan 0.000 0.454 127 W N 0.871 122.088 121.300 -0.139 0.000 2.388 127 W HA -0.167 4.493 4.660 0.000 0.000 0.294 127 W C 2.941 179.553 176.519 0.155 0.000 1.212 127 W CA 1.550 58.867 57.345 -0.048 0.000 1.271 127 W CB -0.309 29.026 29.460 -0.208 0.000 1.126 127 W HN 0.365 nan 8.180 nan 0.000 0.535 128 S N -0.974 114.923 115.700 0.328 0.000 2.371 128 S HA -0.244 4.226 4.470 0.000 0.000 0.224 128 S C 1.721 176.459 174.600 0.230 0.000 1.029 128 S CA 0.863 59.219 58.200 0.260 0.000 0.978 128 S CB -1.363 61.958 63.200 0.203 0.000 0.833 128 S HN 0.465 nan 8.310 nan 0.000 0.466 129 W N 1.035 122.391 121.300 0.093 0.000 2.342 129 W HA -0.161 4.499 4.660 0.000 0.000 0.297 129 W C 1.960 178.589 176.519 0.183 0.000 1.213 129 W CA 1.329 58.721 57.345 0.078 0.000 1.251 129 W CB -0.516 28.961 29.460 0.027 0.000 1.136 129 W HN 0.531 nan 8.180 nan 0.000 0.526 130 W N 1.346 122.820 121.300 0.290 0.000 2.355 130 W HA -0.096 4.564 4.660 0.000 0.000 0.309 130 W C 2.507 179.080 176.519 0.090 0.000 1.206 130 W CA 3.279 60.768 57.345 0.239 0.000 1.284 130 W CB -0.921 28.504 29.460 -0.057 0.000 1.145 130 W HN -0.132 nan 8.180 nan 0.000 0.502 131 G N 0.440 109.281 108.800 0.069 0.000 2.422 131 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 131 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 131 G C 1.581 176.301 174.900 -0.300 0.000 1.146 131 G CA 1.113 46.104 45.100 -0.182 0.000 0.769 131 G HN 0.371 nan 8.290 nan 0.000 0.547 132 R N -0.280 120.042 120.500 -0.297 0.000 2.081 132 R HA -0.056 4.284 4.340 0.000 0.000 0.235 132 R C 2.436 178.430 176.300 -0.510 0.000 1.131 132 R CA 1.874 57.727 56.100 -0.411 0.000 0.960 132 R CB -0.840 29.133 30.300 -0.546 0.000 0.856 132 R HN 0.217 nan 8.270 nan 0.000 0.436 133 T N 0.151 114.359 114.554 -0.576 0.000 2.699 133 T HA -0.239 4.111 4.350 0.000 0.000 0.268 133 T C 1.266 175.668 174.700 -0.496 0.000 1.036 133 T CA 1.819 63.613 62.100 -0.510 0.000 1.147 133 T CB -0.379 68.244 68.868 -0.408 0.000 0.862 133 T HN 0.435 nan 8.240 nan 0.000 0.446 134 Y N 0.796 120.663 120.300 -0.721 0.000 2.206 134 Y HA 0.103 4.653 4.550 0.000 0.000 0.292 134 Y C 2.037 177.663 175.900 -0.456 0.000 1.123 134 Y CA 1.071 58.764 58.100 -0.678 0.000 1.142 134 Y CB -0.250 37.674 38.460 -0.892 0.000 1.006 134 Y HN 0.117 nan 8.280 nan 0.000 0.518 135 L N -0.531 120.566 121.223 -0.211 0.000 2.056 135 L HA -0.195 4.145 4.340 0.000 0.000 0.207 135 L C 2.473 179.149 176.870 -0.323 0.000 1.078 135 L CA 0.971 55.691 54.840 -0.199 0.000 0.749 135 L CB -0.452 41.516 42.059 -0.151 0.000 0.901 135 L HN 0.058 nan 8.230 nan 0.000 0.433 136 R N 0.391 120.661 120.500 -0.385 0.000 2.117 136 R HA -0.155 4.185 4.340 0.000 0.000 0.243 136 R C 2.288 178.375 176.300 -0.355 0.000 1.143 136 R CA 1.594 57.447 56.100 -0.412 0.000 0.968 136 R CB -1.169 28.890 30.300 -0.402 0.000 0.863 136 R HN 0.393 nan 8.270 nan 0.000 0.444 137 A N 0.101 122.695 122.820 -0.377 0.000 1.873 137 A HA -0.201 4.119 4.320 0.000 0.000 0.215 137 A C 2.132 179.517 177.584 -0.332 0.000 1.186 137 A CA 1.472 53.298 52.037 -0.351 0.000 0.616 137 A CB -0.544 18.208 19.000 -0.415 0.000 0.823 137 A HN 0.445 nan 8.150 nan 0.000 0.442 138 Q N -0.323 119.240 119.800 -0.395 0.000 2.096 138 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 138 Q C 2.065 177.941 176.000 -0.206 0.000 0.982 138 Q CA 1.829 57.454 55.803 -0.297 0.000 0.850 138 Q CB -0.395 28.179 28.738 -0.273 0.000 0.901 138 Q HN 0.577 nan 8.270 nan 0.000 0.422 139 A N 0.336 123.022 122.820 -0.222 0.000 2.024 139 A HA -0.109 4.211 4.320 0.000 0.000 0.220 139 A C 1.765 179.252 177.584 -0.161 0.000 1.164 139 A CA 1.148 53.071 52.037 -0.190 0.000 0.643 139 A CB -0.323 18.524 19.000 -0.254 0.000 0.806 139 A HN 0.471 nan 8.150 nan 0.000 0.451 140 L N -1.648 119.470 121.223 -0.174 0.000 2.640 140 L HA 0.284 4.624 4.340 0.000 0.000 0.230 140 L C 1.498 178.296 176.870 -0.120 0.000 1.123 140 L CA 0.423 55.180 54.840 -0.139 0.000 0.900 140 L CB 0.092 42.062 42.059 -0.147 0.000 1.146 140 L HN 0.511 nan 8.230 nan 0.000 0.484 141 G N 0.505 109.227 108.800 -0.129 0.000 2.160 141 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 141 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 141 G C 0.210 175.050 174.900 -0.101 0.000 1.008 141 G CA 0.238 45.275 45.100 -0.105 0.000 0.724 141 G HN 0.264 nan 8.290 nan 0.000 0.514 142 M N 0.216 119.738 119.600 -0.130 0.000 2.371 142 M HA 0.552 5.032 4.480 0.000 0.000 0.301 142 M C 1.434 177.671 176.300 -0.104 0.000 1.173 142 M CA -0.000 55.233 55.300 -0.110 0.000 1.020 142 M CB 0.661 33.184 32.600 -0.129 0.000 1.490 142 M HN 0.217 nan 8.290 nan 0.000 0.485 143 G N 0.544 109.337 108.800 -0.012 0.000 2.664 143 G HA2 0.116 4.076 3.960 0.000 0.000 0.242 143 G HA3 0.116 4.076 3.960 0.000 0.000 0.242 143 G C 0.190 175.064 174.900 -0.042 0.000 1.225 143 G CA -0.535 44.619 45.100 0.090 0.000 0.849 143 G HN 0.633 nan 8.290 nan 0.000 0.581 144 K N 0.067 120.362 120.400 -0.175 0.000 2.500 144 K HA 0.112 4.432 4.320 0.000 0.000 0.206 144 K C 1.321 177.679 176.600 -0.404 0.000 1.034 144 K CA -0.162 55.855 56.287 -0.450 0.000 1.179 144 K CB -0.060 32.041 32.500 -0.664 0.000 0.884 144 K HN 0.605 nan 8.250 nan 0.000 0.493 145 H N 0.552 119.552 119.070 -0.116 0.000 2.353 145 H HA -0.109 4.448 4.556 0.000 0.000 0.298 145 H C 1.687 176.978 175.328 -0.062 0.000 1.103 145 H CA 2.228 58.266 56.048 -0.016 0.000 1.293 145 H CB -0.368 29.376 29.762 -0.030 0.000 1.372 145 H HN 0.107 nan 8.280 nan 0.000 0.501 146 T N 0.133 114.674 114.554 -0.023 0.000 2.777 146 T HA -0.117 4.233 4.350 0.000 0.000 0.266 146 T C 2.373 177.048 174.700 -0.042 0.000 1.040 146 T CA 1.211 63.281 62.100 -0.050 0.000 1.141 146 T CB -0.507 68.291 68.868 -0.117 0.000 0.868 146 T HN 0.523 nan 8.240 nan 0.000 0.444 147 A N 0.451 123.132 122.820 -0.232 0.000 1.933 147 A HA -0.063 4.257 4.320 0.000 0.000 0.218 147 A C 2.105 179.786 177.584 0.163 0.000 1.175 147 A CA 1.124 53.022 52.037 -0.232 0.000 0.628 147 A CB -1.062 17.514 19.000 -0.707 0.000 0.814 147 A HN 0.733 nan 8.150 nan 0.000 0.444 148 W N -0.524 120.897 121.300 0.203 0.000 2.409 148 W HA 0.057 4.717 4.660 0.000 0.000 0.299 148 W C 2.746 179.314 176.519 0.082 0.000 1.203 148 W CA 0.495 57.927 57.345 0.146 0.000 1.298 148 W CB -0.096 29.364 29.460 0.001 0.000 1.127 148 W HN 0.364 nan 8.180 nan 0.000 0.528 149 A N 0.245 123.212 122.820 0.245 0.000 1.933 149 A HA -0.251 4.069 4.320 0.000 0.000 0.218 149 A C 1.757 179.492 177.584 0.251 0.000 1.175 149 A CA 1.421 53.542 52.037 0.141 0.000 0.628 149 A CB -1.148 17.893 19.000 0.068 0.000 0.814 149 A HN 0.356 nan 8.150 nan 0.000 0.444 150 F N 0.057 120.087 119.950 0.132 0.000 2.293 150 F HA -0.063 4.464 4.527 0.000 0.000 0.300 150 F C 1.700 177.601 175.800 0.169 0.000 1.086 150 F CA 0.964 59.048 58.000 0.140 0.000 1.375 150 F CB -0.518 38.580 39.000 0.163 0.000 1.045 150 F HN 0.189 nan 8.300 nan 0.000 0.516 151 L N -0.286 121.074 121.223 0.228 0.000 2.083 151 L HA -0.148 4.192 4.340 0.000 0.000 0.209 151 L C 2.726 179.635 176.870 0.064 0.000 1.083 151 L CA 2.023 56.883 54.840 0.032 0.000 0.752 151 L CB -1.294 40.921 42.059 0.260 0.000 0.899 151 L HN 0.206 nan 8.230 nan 0.000 0.433 152 S N -1.021 114.755 115.700 0.127 0.000 2.387 152 S HA -0.234 4.236 4.470 0.000 0.000 0.230 152 S C 2.088 176.812 174.600 0.207 0.000 1.035 152 S CA 1.376 59.667 58.200 0.151 0.000 1.014 152 S CB -0.331 62.928 63.200 0.098 0.000 0.836 152 S HN 0.625 nan 8.310 nan 0.000 0.466 153 A N 0.683 123.592 122.820 0.149 0.000 1.930 153 A HA 0.162 4.482 4.320 0.000 0.000 0.215 153 A C 2.081 179.711 177.584 0.077 0.000 1.176 153 A CA 0.989 53.108 52.037 0.137 0.000 0.632 153 A CB -0.567 18.545 19.000 0.187 0.000 0.819 153 A HN 0.599 nan 8.150 nan 0.000 0.445 154 I N -1.222 119.299 120.570 -0.081 0.000 2.394 154 I HA -0.263 3.907 4.170 0.000 0.000 0.251 154 I C 2.415 178.643 176.117 0.186 0.000 1.136 154 I CA 1.072 62.309 61.300 -0.105 0.000 1.425 154 I CB -0.231 37.401 38.000 -0.614 0.000 1.079 154 I HN 0.755 nan 8.210 nan 0.000 0.425 155 W N 1.543 122.840 121.300 -0.004 0.000 2.315 155 W HA -0.330 4.330 4.660 0.000 0.000 0.323 155 W C 2.319 178.881 176.519 0.073 0.000 1.233 155 W CA 1.398 58.768 57.345 0.042 0.000 1.267 155 W CB -0.357 29.120 29.460 0.030 0.000 1.160 155 W HN 0.150 nan 8.180 nan 0.000 0.474 156 L N 1.050 122.233 121.223 -0.067 0.000 2.017 156 L HA -0.163 4.177 4.340 0.000 0.000 0.208 156 L C 2.346 179.165 176.870 -0.085 0.000 1.073 156 L CA 2.830 57.552 54.840 -0.197 0.000 0.745 156 L CB -1.721 40.330 42.059 -0.012 0.000 0.894 156 L HN 0.281 nan 8.230 nan 0.000 0.432 157 W N -0.130 121.087 121.300 -0.139 0.000 2.318 157 W HA -0.279 4.381 4.660 0.000 0.000 0.313 157 W C 2.244 178.715 176.519 -0.079 0.000 1.221 157 W CA 2.109 59.385 57.345 -0.116 0.000 1.266 157 W CB -0.278 29.092 29.460 -0.149 0.000 1.150 157 W HN 0.109 nan 8.180 nan 0.000 0.496 158 M N 0.118 119.550 119.600 -0.281 0.000 2.159 158 M HA -0.164 4.316 4.480 0.000 0.000 0.263 158 M C 1.897 178.078 176.300 -0.198 0.000 1.063 158 M CA 1.362 56.432 55.300 -0.383 0.000 1.110 158 M CB -1.483 31.092 32.600 -0.041 0.000 1.374 158 M HN 0.016 nan 8.290 nan 0.000 0.411 159 V N 0.479 120.210 119.914 -0.305 0.000 2.307 159 V HA -0.254 3.866 4.120 0.000 0.000 0.245 159 V C 2.481 178.482 176.094 -0.156 0.000 1.045 159 V CA 1.361 63.467 62.300 -0.324 0.000 1.024 159 V CB -0.596 30.844 31.823 -0.637 0.000 0.651 159 V HN 0.384 nan 8.190 nan 0.000 0.449 160 L N 0.190 121.317 121.223 -0.161 0.000 2.012 160 L HA -0.103 4.237 4.340 0.000 0.000 0.210 160 L C 2.232 179.087 176.870 -0.026 0.000 1.073 160 L CA 1.936 56.726 54.840 -0.084 0.000 0.748 160 L CB -0.658 41.328 42.059 -0.122 0.000 0.891 160 L HN 0.497 nan 8.230 nan 0.000 0.431 161 G N -3.143 105.618 108.800 -0.066 0.000 3.062 161 G HA2 -0.009 3.951 3.960 0.000 0.000 0.228 161 G HA3 -0.009 3.951 3.960 0.000 0.000 0.228 161 G C 0.773 175.847 174.900 0.289 0.000 1.094 161 G CA -0.112 45.038 45.100 0.083 0.000 0.782 161 G HN 0.224 nan 8.290 nan 0.000 0.541 162 F N -0.061 119.904 119.950 0.024 0.000 2.182 162 F HA 0.394 4.921 4.527 0.000 0.000 0.254 162 F C 2.080 177.965 175.800 0.142 0.000 0.972 162 F CA 0.057 58.157 58.000 0.167 0.000 1.182 162 F CB -0.036 39.013 39.000 0.081 0.000 1.382 162 F HN -0.044 nan 8.300 nan 0.000 0.718 163 I N 0.844 121.497 120.570 0.137 0.000 2.142 163 I HA -0.229 3.941 4.170 0.000 0.000 0.240 163 I C 2.582 178.668 176.117 -0.050 0.000 1.078 163 I CA 1.560 62.865 61.300 0.009 0.000 1.343 163 I CB -0.466 37.577 38.000 0.072 0.000 1.046 163 I HN 0.132 nan 8.210 nan 0.000 0.405 164 R N 0.697 121.191 120.500 -0.011 0.000 2.066 164 R HA -0.125 4.215 4.340 0.000 0.000 0.232 164 R C -0.400 175.902 176.300 0.004 0.000 1.131 164 R CA 1.572 57.681 56.100 0.014 0.000 0.955 164 R CB -1.129 29.212 30.300 0.068 0.000 0.851 164 R HN 0.207 nan 8.270 nan 0.000 0.432 165 P HA -0.203 nan 4.420 nan 0.000 0.216 165 P C 1.116 178.252 177.300 -0.273 0.000 1.153 165 P CA 1.229 64.304 63.100 -0.040 0.000 0.858 165 P CB -0.072 31.720 31.700 0.154 0.000 0.789 166 I N -1.333 119.024 120.570 -0.356 0.000 2.179 166 I HA -0.181 3.989 4.170 0.000 0.000 0.242 166 I C 2.367 178.320 176.117 -0.272 0.000 1.088 166 I CA 1.462 62.495 61.300 -0.444 0.000 1.357 166 I CB -1.729 36.010 38.000 -0.436 0.000 1.051 166 I HN -0.024 nan 8.210 nan 0.000 0.409 167 L N -0.357 120.764 121.223 -0.170 0.000 2.191 167 L HA -0.161 4.179 4.340 0.000 0.000 0.212 167 L C 2.304 179.116 176.870 -0.097 0.000 1.103 167 L CA 0.970 55.748 54.840 -0.103 0.000 0.769 167 L CB -0.303 41.727 42.059 -0.048 0.000 0.908 167 L HN 0.237 nan 8.230 nan 0.000 0.438 168 M N -1.131 118.406 119.600 -0.105 0.000 2.495 168 M HA 0.207 4.687 4.480 0.000 0.000 0.237 168 M C 1.491 177.709 176.300 -0.136 0.000 1.131 168 M CA 0.811 56.058 55.300 -0.088 0.000 1.032 168 M CB -0.126 32.448 32.600 -0.042 0.000 1.513 168 M HN 0.361 nan 8.290 nan 0.000 0.488 169 G N 2.364 111.039 108.800 -0.209 0.000 2.153 169 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 169 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 169 G C 0.131 174.852 174.900 -0.299 0.000 0.994 169 G CA 0.612 45.559 45.100 -0.256 0.000 0.698 169 G HN 0.656 nan 8.290 nan 0.000 0.521 170 S N -2.320 113.195 115.700 -0.308 0.000 2.533 170 S HA 0.529 4.999 4.470 0.000 0.000 0.271 170 S C 0.413 174.865 174.600 -0.247 0.000 1.143 170 S CA -0.130 57.887 58.200 -0.306 0.000 0.891 170 S CB 0.635 63.750 63.200 -0.142 0.000 1.105 170 S HN 0.389 nan 8.310 nan 0.000 0.468 171 W N 1.692 122.919 121.300 -0.122 0.000 2.525 171 W HA -0.038 4.622 4.660 0.000 0.000 0.259 171 W C 2.699 179.048 176.519 -0.285 0.000 1.253 171 W CA 0.629 57.862 57.345 -0.187 0.000 1.262 171 W CB 0.016 29.357 29.460 -0.198 0.000 1.122 171 W HN 0.943 nan 8.180 nan 0.000 0.607 172 S N 0.172 115.878 115.700 0.011 0.000 2.419 172 S HA -0.192 4.278 4.470 0.000 0.000 0.233 172 S C 1.489 176.110 174.600 0.035 0.000 1.016 172 S CA 1.156 59.336 58.200 -0.033 0.000 0.974 172 S CB -0.308 62.893 63.200 0.000 0.000 0.786 172 S HN 0.215 nan 8.310 nan 0.000 0.492 173 E N 1.739 121.992 120.200 0.087 0.000 2.409 173 E HA 0.223 4.573 4.350 0.000 0.000 0.198 173 E C 1.118 177.944 176.600 0.377 0.000 1.024 173 E CA 0.615 57.147 56.400 0.219 0.000 0.861 173 E CB -0.414 29.386 29.700 0.166 0.000 0.788 173 E HN 0.752 nan 8.360 nan 0.000 0.521 174 A N 0.725 123.661 122.820 0.192 0.000 2.249 174 A HA 0.338 4.658 4.320 0.000 0.000 0.281 174 A C 0.308 177.820 177.584 -0.120 0.000 1.127 174 A CA -0.490 51.624 52.037 0.129 0.000 0.833 174 A CB 0.649 19.768 19.000 0.199 0.000 1.140 174 A HN -0.036 nan 8.150 nan 0.000 0.502 175 V N 2.239 121.917 119.914 -0.394 0.000 2.546 175 V HA 0.349 4.469 4.120 0.000 0.000 0.284 175 V C -1.908 173.956 176.094 -0.382 0.000 1.050 175 V CA -1.101 60.686 62.300 -0.855 0.000 0.981 175 V CB 0.997 32.304 31.823 -0.861 0.000 0.990 175 V HN 0.846 nan 8.190 nan 0.000 0.474 176 P HA 0.269 nan 4.420 nan 0.000 0.279 176 P C -1.535 175.745 177.300 -0.032 0.000 1.252 176 P CA -0.488 62.566 63.100 -0.076 0.000 0.811 176 P CB 0.644 32.383 31.700 0.065 0.000 1.035 177 Y N 0.406 120.893 120.300 0.311 0.000 2.518 177 Y HA 0.614 5.164 4.550 0.000 0.000 0.344 177 Y C 1.246 177.317 175.900 0.286 0.000 0.982 177 Y CA 0.269 58.500 58.100 0.218 0.000 1.234 177 Y CB 0.639 39.185 38.460 0.142 0.000 1.114 177 Y HN 0.578 nan 8.280 nan 0.000 0.515 178 G N 1.426 110.426 108.800 0.334 0.000 2.579 178 G HA2 0.379 4.339 3.960 0.000 0.000 0.292 178 G HA3 0.379 4.339 3.960 0.000 0.000 0.292 178 G C -0.292 174.702 174.900 0.156 0.000 1.484 178 G CA -0.738 44.547 45.100 0.309 0.000 0.813 178 G HN 0.405 nan 8.290 nan 0.000 0.515 179 I N 0.142 120.703 120.570 -0.015 0.000 2.188 179 I HA 0.095 4.265 4.170 0.000 0.000 0.237 179 I C 2.301 178.484 176.117 0.110 0.000 1.073 179 I CA 1.071 62.303 61.300 -0.115 0.000 1.359 179 I CB -0.239 37.346 38.000 -0.691 0.000 1.083 179 I HN 0.470 nan 8.210 nan 0.000 0.412 180 F N 0.893 120.776 119.950 -0.112 0.000 2.186 180 F HA -0.164 4.363 4.527 0.000 0.000 0.299 180 F C 2.940 178.741 175.800 0.002 0.000 1.090 180 F CA 1.162 59.092 58.000 -0.117 0.000 1.307 180 F CB -1.662 37.158 39.000 -0.301 0.000 1.019 180 F HN 0.181 nan 8.300 nan 0.000 0.489 181 S N -0.110 115.737 115.700 0.245 0.000 2.382 181 S HA -0.249 4.221 4.470 0.000 0.000 0.228 181 S C 2.072 176.844 174.600 0.287 0.000 1.027 181 S CA 1.540 59.884 58.200 0.240 0.000 0.991 181 S CB -1.174 62.165 63.200 0.231 0.000 0.823 181 S HN 0.654 nan 8.310 nan 0.000 0.469 182 H N 1.884 121.049 119.070 0.159 0.000 2.502 182 H HA 0.210 4.766 4.556 0.000 0.000 0.283 182 H C 1.843 177.301 175.328 0.217 0.000 1.015 182 H CA 0.909 57.049 56.048 0.154 0.000 1.298 182 H CB -0.495 29.306 29.762 0.065 0.000 1.411 182 H HN 0.441 nan 8.280 nan 0.000 0.556 183 L N 0.692 121.805 121.223 -0.184 0.000 2.044 183 L HA -0.121 4.219 4.340 0.000 0.000 0.205 183 L C 2.297 179.187 176.870 0.034 0.000 1.075 183 L CA 1.248 56.003 54.840 -0.142 0.000 0.747 183 L CB -0.390 41.619 42.059 -0.083 0.000 0.903 183 L HN 0.120 nan 8.230 nan 0.000 0.435 184 D N -0.381 120.071 120.400 0.087 0.000 2.116 184 D HA -0.259 4.382 4.640 0.000 0.000 0.193 184 D C 1.713 178.109 176.300 0.160 0.000 0.998 184 D CA 1.336 55.395 54.000 0.097 0.000 0.836 184 D CB -0.347 40.517 40.800 0.106 0.000 0.951 184 D HN 0.410 nan 8.370 nan 0.000 0.449 185 W N 1.656 122.984 121.300 0.048 0.000 2.317 185 W HA -0.263 4.397 4.660 0.000 0.000 0.318 185 W C 2.381 178.958 176.519 0.095 0.000 1.227 185 W CA 2.530 59.925 57.345 0.083 0.000 1.269 185 W CB -0.525 28.995 29.460 0.100 0.000 1.155 185 W HN -0.131 nan 8.180 nan 0.000 0.484 186 T N 0.272 115.073 114.554 0.410 0.000 2.684 186 T HA -0.324 4.026 4.350 0.000 0.000 0.267 186 T C 1.404 176.132 174.700 0.047 0.000 1.036 186 T CA 1.882 64.125 62.100 0.238 0.000 1.148 186 T CB -0.790 68.196 68.868 0.196 0.000 0.863 186 T HN 0.319 nan 8.240 nan 0.000 0.436 187 N N 1.589 120.305 118.700 0.026 0.000 2.120 187 N HA -0.124 4.616 4.740 0.000 0.000 0.188 187 N C 1.813 177.297 175.510 -0.043 0.000 1.024 187 N CA 1.415 54.452 53.050 -0.021 0.000 0.852 187 N CB -0.406 38.068 38.487 -0.023 0.000 1.003 187 N HN 0.304 nan 8.380 nan 0.000 0.424 188 N N -0.619 118.048 118.700 -0.054 0.000 2.120 188 N HA -0.204 4.536 4.740 0.000 0.000 0.188 188 N C 1.673 177.096 175.510 -0.144 0.000 1.024 188 N CA 1.013 54.002 53.050 -0.102 0.000 0.852 188 N CB -0.387 38.035 38.487 -0.108 0.000 1.003 188 N HN 0.315 nan 8.380 nan 0.000 0.424 189 F N 1.514 121.230 119.950 -0.390 0.000 2.120 189 F HA -0.236 4.291 4.527 0.000 0.000 0.300 189 F C 2.953 178.720 175.800 -0.054 0.000 1.095 189 F CA 1.932 59.724 58.000 -0.346 0.000 1.249 189 F CB -0.606 38.010 39.000 -0.641 0.000 0.995 189 F HN 0.021 nan 8.300 nan 0.000 0.480 190 S N 0.177 115.930 115.700 0.087 0.000 2.345 190 S HA -0.154 4.316 4.470 0.000 0.000 0.220 190 S C 2.155 176.743 174.600 -0.019 0.000 1.031 190 S CA 1.440 59.657 58.200 0.029 0.000 0.996 190 S CB -0.609 62.540 63.200 -0.085 0.000 0.882 190 S HN 0.429 nan 8.310 nan 0.000 0.445 191 L N 1.182 122.368 121.223 -0.062 0.000 2.013 191 L HA -0.102 4.238 4.340 0.000 0.000 0.212 191 L C 2.529 179.337 176.870 -0.104 0.000 1.073 191 L CA 1.333 56.130 54.840 -0.072 0.000 0.753 191 L CB -0.751 41.260 42.059 -0.081 0.000 0.890 191 L HN 0.246 nan 8.230 nan 0.000 0.432 192 V N -1.116 118.686 119.914 -0.186 0.000 2.759 192 V HA -0.258 3.862 4.120 0.000 0.000 0.256 192 V C 1.332 177.154 176.094 -0.454 0.000 1.080 192 V CA 1.617 63.717 62.300 -0.334 0.000 1.101 192 V CB -0.808 30.742 31.823 -0.456 0.000 0.698 192 V HN 0.491 nan 8.190 nan 0.000 0.477 193 H N -0.772 118.179 119.070 -0.198 0.000 2.528 193 H HA 0.452 5.008 4.556 0.000 0.000 0.282 193 H C 1.441 176.812 175.328 0.073 0.000 1.097 193 H CA 0.494 56.471 56.048 -0.118 0.000 1.121 193 H CB 0.382 30.052 29.762 -0.154 0.000 1.590 193 H HN 0.370 nan 8.280 nan 0.000 0.553 194 G N 1.695 110.571 108.800 0.128 0.000 2.149 194 G HA2 -0.334 3.626 3.960 0.000 0.000 0.235 194 G HA3 -0.334 3.626 3.960 0.000 0.000 0.235 194 G C -0.434 174.674 174.900 0.346 0.000 1.018 194 G CA 0.061 45.281 45.100 0.200 0.000 0.728 194 G HN 0.617 nan 8.290 nan 0.000 0.508 195 N N -2.388 116.449 118.700 0.228 0.000 3.118 195 N HA -0.134 4.606 4.740 0.000 0.000 0.273 195 N C 0.734 176.319 175.510 0.125 0.000 1.781 195 N CA 0.833 53.967 53.050 0.140 0.000 1.752 195 N CB -1.093 37.516 38.487 0.203 0.000 0.755 195 N HN 0.652 nan 8.380 nan 0.000 0.493 196 L N 3.999 125.138 121.223 -0.140 0.000 2.456 196 L HA 0.170 4.510 4.340 0.000 0.000 0.224 196 L C 1.680 178.353 176.870 -0.328 0.000 1.148 196 L CA 1.069 55.720 54.840 -0.315 0.000 0.825 196 L CB -0.375 41.347 42.059 -0.561 0.000 0.937 196 L HN 0.618 nan 8.230 nan 0.000 0.450 197 F N -1.638 118.151 119.950 -0.270 0.000 2.408 197 F HA -0.177 4.351 4.527 0.000 0.000 0.300 197 F C 1.578 177.242 175.800 -0.227 0.000 1.090 197 F CA 0.666 58.538 58.000 -0.214 0.000 1.427 197 F CB -0.968 37.851 39.000 -0.303 0.000 1.070 197 F HN 0.166 nan 8.300 nan 0.000 0.549 198 Y N -1.506 118.954 120.300 0.267 0.000 2.466 198 Y HA 0.097 4.647 4.550 0.000 0.000 0.272 198 Y C 1.019 177.001 175.900 0.137 0.000 1.169 198 Y CA -0.569 57.700 58.100 0.282 0.000 1.285 198 Y CB -0.699 38.013 38.460 0.419 0.000 1.078 198 Y HN -0.158 nan 8.280 nan 0.000 0.523 199 N N 2.841 121.444 118.700 -0.162 0.000 2.401 199 N HA 0.043 4.783 4.740 0.000 0.000 0.255 199 N C -1.829 173.467 175.510 -0.356 0.000 1.110 199 N CA -1.885 50.648 53.050 -0.861 0.000 0.949 199 N CB 1.308 39.020 38.487 -1.292 0.000 1.110 199 N HN 0.012 nan 8.380 nan 0.000 0.490 200 P HA -0.097 nan 4.420 nan 0.000 0.217 200 P C 1.203 178.327 177.300 -0.293 0.000 1.150 200 P CA 1.112 64.081 63.100 -0.218 0.000 0.832 200 P CB 0.032 31.597 31.700 -0.226 0.000 0.787 201 F N -0.473 119.389 119.950 -0.147 0.000 2.134 201 F HA -0.171 4.357 4.527 0.000 0.000 0.299 201 F C 2.889 178.668 175.800 -0.035 0.000 1.097 201 F CA 1.317 59.281 58.000 -0.059 0.000 1.264 201 F CB -1.610 37.356 39.000 -0.055 0.000 1.001 201 F HN 0.104 nan 8.300 nan 0.000 0.479 202 H N 0.067 119.124 119.070 -0.022 0.000 2.319 202 H HA -0.137 4.419 4.556 0.000 0.000 0.299 202 H C 2.432 177.741 175.328 -0.031 0.000 1.092 202 H CA 1.625 57.654 56.048 -0.032 0.000 1.302 202 H CB -0.626 29.081 29.762 -0.091 0.000 1.373 202 H HN 0.328 nan 8.280 nan 0.000 0.497 203 G N 0.763 109.545 108.800 -0.030 0.000 2.450 203 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 203 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 203 G C 2.014 176.788 174.900 -0.210 0.000 1.130 203 G CA 0.715 45.742 45.100 -0.122 0.000 0.760 203 G HN 0.340 nan 8.290 nan 0.000 0.557 204 L N -0.031 121.094 121.223 -0.164 0.000 2.049 204 L HA -0.005 4.335 4.340 0.000 0.000 0.203 204 L C 3.053 179.780 176.870 -0.238 0.000 1.074 204 L CA 0.987 55.677 54.840 -0.251 0.000 0.749 204 L CB -0.660 41.383 42.059 -0.026 0.000 0.907 204 L HN 0.254 nan 8.230 nan 0.000 0.439 205 S N 0.268 115.985 115.700 0.028 0.000 2.390 205 S HA -0.278 4.192 4.470 0.000 0.000 0.234 205 S C 1.932 176.451 174.600 -0.135 0.000 1.063 205 S CA 2.024 60.262 58.200 0.064 0.000 1.108 205 S CB -0.276 62.927 63.200 0.005 0.000 0.975 205 S HN 0.194 nan 8.310 nan 0.000 0.442 206 I N 1.782 122.144 120.570 -0.346 0.000 2.163 206 I HA -0.160 4.010 4.170 0.000 0.000 0.243 206 I C 2.564 178.334 176.117 -0.578 0.000 1.085 206 I CA 1.378 62.350 61.300 -0.547 0.000 1.347 206 I CB -1.220 36.404 38.000 -0.627 0.000 1.044 206 I HN 0.342 nan 8.210 nan 0.000 0.408 207 A N -0.225 122.321 122.820 -0.458 0.000 1.902 207 A HA -0.198 4.122 4.320 0.000 0.000 0.217 207 A C 2.110 179.546 177.584 -0.247 0.000 1.181 207 A CA 1.634 53.444 52.037 -0.378 0.000 0.623 207 A CB -1.041 17.661 19.000 -0.497 0.000 0.818 207 A HN 0.358 nan 8.150 nan 0.000 0.443 208 F N -0.986 118.966 119.950 0.004 0.000 2.407 208 F HA 0.033 4.560 4.527 0.000 0.000 0.299 208 F C 1.880 177.726 175.800 0.076 0.000 1.097 208 F CA 0.630 58.670 58.000 0.067 0.000 1.422 208 F CB -0.587 38.465 39.000 0.088 0.000 1.067 208 F HN 0.240 nan 8.300 nan 0.000 0.539 209 L N -1.031 120.288 121.223 0.160 0.000 2.049 209 L HA -0.152 4.188 4.340 0.000 0.000 0.203 209 L C 2.228 179.241 176.870 0.238 0.000 1.074 209 L CA 1.813 56.742 54.840 0.149 0.000 0.749 209 L CB -1.034 41.046 42.059 0.036 0.000 0.907 209 L HN 0.002 nan 8.230 nan 0.000 0.439 210 Y N 0.288 120.637 120.300 0.082 0.000 2.224 210 Y HA -0.050 4.500 4.550 0.000 0.000 0.289 210 Y C 2.564 178.516 175.900 0.086 0.000 1.146 210 Y CA 0.788 58.928 58.100 0.066 0.000 1.182 210 Y CB -1.624 36.852 38.460 0.028 0.000 0.983 210 Y HN 0.271 nan 8.280 nan 0.000 0.524 211 G N -1.299 107.662 108.800 0.267 0.000 2.422 211 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 211 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 211 G C 1.980 177.003 174.900 0.206 0.000 1.146 211 G CA 1.129 46.360 45.100 0.218 0.000 0.769 211 G HN 0.374 nan 8.290 nan 0.000 0.547 212 S N 0.850 116.687 115.700 0.228 0.000 2.368 212 S HA 0.020 4.490 4.470 0.000 0.000 0.225 212 S C 2.778 177.509 174.600 0.219 0.000 1.030 212 S CA 1.138 59.461 58.200 0.204 0.000 0.999 212 S CB -0.288 63.034 63.200 0.203 0.000 0.844 212 S HN 0.573 nan 8.310 nan 0.000 0.459 213 A N 1.479 124.428 122.820 0.215 0.000 1.873 213 A HA -0.021 4.299 4.320 0.000 0.000 0.215 213 A C 2.112 179.796 177.584 0.166 0.000 1.186 213 A CA 1.386 53.539 52.037 0.194 0.000 0.616 213 A CB -0.794 18.302 19.000 0.160 0.000 0.823 213 A HN 0.433 nan 8.150 nan 0.000 0.442 214 L N -0.775 120.532 121.223 0.140 0.000 2.013 214 L HA -0.173 4.167 4.340 0.000 0.000 0.212 214 L C 2.214 179.140 176.870 0.093 0.000 1.073 214 L CA 2.310 57.211 54.840 0.102 0.000 0.753 214 L CB -0.560 41.549 42.059 0.083 0.000 0.890 214 L HN 0.324 nan 8.230 nan 0.000 0.432 215 L N -1.832 119.450 121.223 0.098 0.000 2.095 215 L HA -0.086 4.254 4.340 0.000 0.000 0.204 215 L C 2.224 179.188 176.870 0.157 0.000 1.080 215 L CA 1.518 56.384 54.840 0.042 0.000 0.759 215 L CB -0.863 41.201 42.059 0.008 0.000 0.914 215 L HN 0.273 nan 8.230 nan 0.000 0.439 216 F N 0.257 120.250 119.950 0.072 0.000 2.234 216 F HA -0.060 4.467 4.527 0.000 0.000 0.299 216 F C 2.387 178.237 175.800 0.084 0.000 1.087 216 F CA 0.704 58.765 58.000 0.102 0.000 1.340 216 F CB -0.956 38.104 39.000 0.100 0.000 1.031 216 F HN 0.190 nan 8.300 nan 0.000 0.500 217 A N -0.152 122.822 122.820 0.256 0.000 1.902 217 A HA -0.219 4.101 4.320 0.000 0.000 0.217 217 A C 2.322 179.995 177.584 0.148 0.000 1.181 217 A CA 1.815 53.933 52.037 0.136 0.000 0.623 217 A CB -0.699 18.361 19.000 0.101 0.000 0.818 217 A HN 0.373 nan 8.150 nan 0.000 0.443 218 M N -1.885 117.810 119.600 0.158 0.000 2.086 218 M HA -0.160 4.320 4.480 0.000 0.000 0.261 218 M C 2.285 178.710 176.300 0.208 0.000 1.067 218 M CA 2.039 57.446 55.300 0.178 0.000 1.116 218 M CB -0.451 32.117 32.600 -0.054 0.000 1.348 218 M HN 0.697 nan 8.290 nan 0.000 0.407 219 H N -0.124 118.998 119.070 0.086 0.000 2.333 219 H HA 0.012 4.568 4.556 0.000 0.000 0.302 219 H C 1.976 177.386 175.328 0.136 0.000 1.075 219 H CA 2.028 58.123 56.048 0.077 0.000 1.348 219 H CB -0.632 29.151 29.762 0.034 0.000 1.393 219 H HN 0.277 nan 8.280 nan 0.000 0.509 220 G N 0.155 108.995 108.800 0.066 0.000 2.421 220 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 220 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 220 G C 1.954 176.795 174.900 -0.098 0.000 1.171 220 G CA 1.239 46.294 45.100 -0.074 0.000 0.775 220 G HN 0.620 nan 8.290 nan 0.000 0.543 221 A N 0.155 122.953 122.820 -0.037 0.000 1.908 221 A HA -0.056 4.264 4.320 0.000 0.000 0.218 221 A C 2.530 180.057 177.584 -0.095 0.000 1.181 221 A CA 2.575 54.573 52.037 -0.066 0.000 0.627 221 A CB -1.009 17.974 19.000 -0.028 0.000 0.818 221 A HN 0.324 nan 8.150 nan 0.000 0.445 222 T N 0.480 115.013 114.554 -0.034 0.000 2.643 222 T HA -0.109 4.241 4.350 0.000 0.000 0.264 222 T C 1.824 176.482 174.700 -0.070 0.000 1.045 222 T CA 1.470 63.552 62.100 -0.030 0.000 1.155 222 T CB -0.315 68.668 68.868 0.191 0.000 0.863 222 T HN 0.304 nan 8.240 nan 0.000 0.420 223 I N 1.380 121.879 120.570 -0.118 0.000 2.194 223 I HA -0.126 4.044 4.170 0.000 0.000 0.246 223 I C 2.372 178.425 176.117 -0.107 0.000 1.093 223 I CA 1.364 62.594 61.300 -0.117 0.000 1.355 223 I CB -1.365 36.514 38.000 -0.201 0.000 1.046 223 I HN 0.286 nan 8.210 nan 0.000 0.413 224 L N 0.476 121.616 121.223 -0.138 0.000 2.046 224 L HA -0.171 4.169 4.340 0.000 0.000 0.208 224 L C 2.791 179.574 176.870 -0.146 0.000 1.077 224 L CA 1.318 56.065 54.840 -0.154 0.000 0.747 224 L CB -0.784 41.166 42.059 -0.183 0.000 0.896 224 L HN 0.186 nan 8.230 nan 0.000 0.432 225 A N 0.164 122.901 122.820 -0.137 0.000 1.933 225 A HA -0.128 4.192 4.320 0.000 0.000 0.218 225 A C 1.946 179.495 177.584 -0.059 0.000 1.175 225 A CA 1.823 53.782 52.037 -0.130 0.000 0.628 225 A CB -0.640 18.246 19.000 -0.191 0.000 0.814 225 A HN 0.359 nan 8.150 nan 0.000 0.444 226 V N -1.612 118.301 119.914 -0.002 0.000 3.342 226 V HA 0.143 4.263 4.120 0.000 0.000 0.322 226 V C 1.557 177.683 176.094 0.054 0.000 1.370 226 V CA 0.903 63.293 62.300 0.150 0.000 1.170 226 V CB -0.759 31.201 31.823 0.227 0.000 1.101 226 V HN 0.568 nan 8.190 nan 0.000 0.442 227 S N 2.110 117.769 115.700 -0.068 0.000 2.481 227 S HA -0.180 4.290 4.470 0.000 0.000 0.231 227 S C 1.942 176.452 174.600 -0.151 0.000 0.996 227 S CA 0.981 59.131 58.200 -0.083 0.000 0.942 227 S CB -0.649 62.492 63.200 -0.099 0.000 0.768 227 S HN 0.857 nan 8.310 nan 0.000 0.520 228 R N 0.318 120.628 120.500 -0.317 0.000 2.328 228 R HA 0.062 4.402 4.340 0.000 0.000 0.207 228 R C 0.210 176.102 176.300 -0.680 0.000 1.056 228 R CA 0.927 56.726 56.100 -0.503 0.000 1.016 228 R CB -0.697 29.200 30.300 -0.672 0.000 0.872 228 R HN 0.577 nan 8.270 nan 0.000 0.471 229 F N 0.179 120.124 119.950 -0.009 0.000 2.735 229 F HA 0.461 4.988 4.527 0.000 0.000 0.304 229 F C 1.031 176.829 175.800 -0.003 0.000 1.119 229 F CA -0.257 57.741 58.000 -0.004 0.000 1.280 229 F CB 1.198 40.193 39.000 -0.007 0.000 0.994 229 F HN 0.157 nan 8.300 nan 0.000 0.520 230 G N 0.752 109.593 108.800 0.069 0.000 2.176 230 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 230 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 230 G C 1.363 176.303 174.900 0.067 0.000 1.024 230 G CA 0.178 45.312 45.100 0.056 0.000 0.755 230 G HN 0.691 nan 8.290 nan 0.000 0.507 231 G N 1.107 109.954 108.800 0.079 0.000 2.469 231 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 231 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 231 G C 1.538 176.466 174.900 0.048 0.000 1.136 231 G CA 1.585 46.729 45.100 0.074 0.000 0.759 231 G HN 0.900 nan 8.290 nan 0.000 0.562 232 E N 1.021 121.232 120.200 0.019 0.000 2.333 232 E HA -0.138 4.212 4.350 0.000 0.000 0.198 232 E C 1.160 177.774 176.600 0.023 0.000 1.007 232 E CA 0.326 56.733 56.400 0.011 0.000 0.845 232 E CB -0.316 29.373 29.700 -0.018 0.000 0.766 232 E HN 0.346 nan 8.360 nan 0.000 0.507 233 R N 1.484 122.000 120.500 0.026 0.000 4.164 233 R HA 0.122 4.462 4.340 0.000 0.000 0.195 233 R C 0.902 177.219 176.300 0.028 0.000 1.712 233 R CA -0.036 56.076 56.100 0.020 0.000 1.457 233 R CB 0.033 30.345 30.300 0.020 0.000 1.387 233 R HN 0.272 nan 8.270 nan 0.000 0.785 234 E N 0.583 120.801 120.200 0.030 0.000 2.106 234 E HA -0.178 4.172 4.350 0.000 0.000 0.192 234 E C 1.353 177.959 176.600 0.009 0.000 0.984 234 E CA 1.016 57.443 56.400 0.045 0.000 0.806 234 E CB 0.136 29.872 29.700 0.059 0.000 0.750 234 E HN 0.472 nan 8.360 nan 0.000 0.458 235 L N 0.526 121.736 121.223 -0.022 0.000 2.109 235 L HA -0.153 4.187 4.340 0.000 0.000 0.207 235 L C 2.457 179.321 176.870 -0.010 0.000 1.086 235 L CA 0.903 55.725 54.840 -0.031 0.000 0.760 235 L CB -0.107 41.924 42.059 -0.047 0.000 0.910 235 L HN 0.057 nan 8.230 nan 0.000 0.437 236 E N -0.244 119.955 120.200 -0.001 0.000 2.152 236 E HA -0.176 4.174 4.350 0.000 0.000 0.192 236 E C 2.212 178.822 176.600 0.017 0.000 0.983 236 E CA 0.855 57.259 56.400 0.006 0.000 0.818 236 E CB 0.098 29.803 29.700 0.008 0.000 0.758 236 E HN 0.305 nan 8.360 nan 0.000 0.467 237 Q N -0.330 119.486 119.800 0.027 0.000 2.291 237 Q HA -0.067 4.274 4.340 0.000 0.000 0.205 237 Q C 2.191 178.213 176.000 0.036 0.000 0.970 237 Q CA 0.769 56.594 55.803 0.037 0.000 0.876 237 Q CB 0.069 28.839 28.738 0.053 0.000 0.935 237 Q HN 0.427 nan 8.270 nan 0.000 0.455 238 I N 0.404 120.992 120.570 0.031 0.000 2.286 238 I HA -0.214 3.956 4.170 0.000 0.000 0.245 238 I C 2.254 178.383 176.117 0.020 0.000 1.104 238 I CA 1.075 62.393 61.300 0.029 0.000 1.397 238 I CB -0.238 37.772 38.000 0.017 0.000 1.072 238 I HN 0.041 nan 8.210 nan 0.000 0.417 239 A N -0.970 121.857 122.820 0.012 0.000 2.066 239 A HA -0.128 4.192 4.320 0.000 0.000 0.218 239 A C 0.745 178.336 177.584 0.012 0.000 1.157 239 A CA 1.358 53.400 52.037 0.009 0.000 0.670 239 A CB -0.039 18.963 19.000 0.003 0.000 0.804 239 A HN 0.410 nan 8.150 nan 0.000 0.453 240 D N -1.269 119.140 120.400 0.015 0.000 2.826 240 D HA 0.101 4.741 4.640 0.000 0.000 0.239 240 D C -0.466 175.844 176.300 0.017 0.000 1.329 240 D CA -0.412 53.596 54.000 0.015 0.000 0.854 240 D CB -0.085 40.722 40.800 0.012 0.000 1.494 240 D HN 0.239 nan 8.370 nan 0.000 0.540 241 R N 1.041 121.551 120.500 0.018 0.000 2.523 241 R HA 0.349 4.689 4.340 0.000 0.000 0.281 241 R C 0.405 176.710 176.300 0.008 0.000 0.969 241 R CA 0.768 56.878 56.100 0.016 0.000 1.093 241 R CB 0.309 30.618 30.300 0.014 0.000 0.917 241 R HN 0.380 nan 8.270 nan 0.000 0.408 242 G N 0.613 109.417 108.800 0.008 0.000 3.016 242 G HA2 0.095 4.055 3.960 0.000 0.000 0.270 242 G HA3 0.095 4.055 3.960 0.000 0.000 0.270 242 G C 0.399 175.273 174.900 -0.043 0.000 1.352 242 G CA -0.234 44.864 45.100 -0.004 0.000 1.060 242 G HN 0.562 nan 8.290 nan 0.000 0.538 243 T N -0.583 113.920 114.554 -0.086 0.000 2.951 243 T HA 0.017 4.367 4.350 0.000 0.000 0.268 243 T C 2.570 177.104 174.700 -0.277 0.000 1.073 243 T CA 2.191 64.161 62.100 -0.217 0.000 1.134 243 T CB -0.561 68.110 68.868 -0.329 0.000 0.884 243 T HN 0.646 nan 8.240 nan 0.000 0.479 244 A N 1.302 124.045 122.820 -0.128 0.000 1.865 244 A HA 0.111 4.431 4.320 0.000 0.000 0.217 244 A C 2.738 180.319 177.584 -0.005 0.000 1.191 244 A CA 2.196 54.241 52.037 0.014 0.000 0.623 244 A CB -1.434 17.665 19.000 0.166 0.000 0.826 244 A HN 0.653 nan 8.150 nan 0.000 0.444 245 A N -0.534 122.289 122.820 0.005 0.000 1.933 245 A HA -0.170 4.150 4.320 0.000 0.000 0.218 245 A C 1.940 179.514 177.584 -0.017 0.000 1.175 245 A CA 1.678 53.726 52.037 0.019 0.000 0.628 245 A CB -0.528 18.491 19.000 0.031 0.000 0.814 245 A HN 0.666 nan 8.150 nan 0.000 0.444 246 E N -0.484 119.678 120.200 -0.064 0.000 2.047 246 E HA -0.178 4.172 4.350 0.000 0.000 0.191 246 E C 2.356 178.868 176.600 -0.146 0.000 0.987 246 E CA 1.153 57.497 56.400 -0.093 0.000 0.799 246 E CB -0.176 29.461 29.700 -0.104 0.000 0.752 246 E HN 0.559 nan 8.360 nan 0.000 0.449 247 R N 0.548 120.938 120.500 -0.183 0.000 2.092 247 R HA -0.046 4.294 4.340 0.000 0.000 0.231 247 R C 2.406 178.631 176.300 -0.125 0.000 1.119 247 R CA 0.955 56.928 56.100 -0.211 0.000 0.970 247 R CB -0.300 29.855 30.300 -0.243 0.000 0.864 247 R HN 0.089 nan 8.270 nan 0.000 0.440 248 A N 1.655 124.453 122.820 -0.038 0.000 1.883 248 A HA -0.170 4.150 4.320 0.000 0.000 0.217 248 A C 2.432 180.104 177.584 0.148 0.000 1.186 248 A CA 1.857 53.934 52.037 0.067 0.000 0.624 248 A CB -0.793 18.269 19.000 0.104 0.000 0.822 248 A HN 0.394 nan 8.150 nan 0.000 0.444 249 A N -0.546 122.312 122.820 0.062 0.000 1.908 249 A HA -0.068 4.252 4.320 0.000 0.000 0.218 249 A C 2.201 179.755 177.584 -0.050 0.000 1.181 249 A CA 1.611 53.678 52.037 0.050 0.000 0.627 249 A CB -0.589 18.413 19.000 0.004 0.000 0.818 249 A HN 0.481 nan 8.150 nan 0.000 0.445 250 L N -2.153 118.926 121.223 -0.239 0.000 2.156 250 L HA -0.084 4.256 4.340 0.000 0.000 0.208 250 L C 2.416 178.832 176.870 -0.758 0.000 1.095 250 L CA 1.148 55.608 54.840 -0.632 0.000 0.770 250 L CB -0.447 41.081 42.059 -0.885 0.000 0.914 250 L HN 0.541 nan 8.230 nan 0.000 0.439 251 F N -0.067 119.536 119.950 -0.578 0.000 2.091 251 F HA -0.290 4.237 4.527 0.000 0.000 0.299 251 F C 1.947 177.471 175.800 -0.460 0.000 1.103 251 F CA 1.817 59.492 58.000 -0.543 0.000 1.228 251 F CB -0.339 38.287 39.000 -0.623 0.000 0.984 251 F HN -0.003 nan 8.300 nan 0.000 0.477 252 W N 0.225 121.454 121.300 -0.118 0.000 2.453 252 W HA 0.036 4.696 4.660 0.000 0.000 0.289 252 W C 2.786 179.173 176.519 -0.219 0.000 1.215 252 W CA 0.888 58.135 57.345 -0.163 0.000 1.297 252 W CB -0.456 28.943 29.460 -0.101 0.000 1.113 252 W HN -0.146 nan 8.180 nan 0.000 0.551 253 R N -0.131 120.389 120.500 0.033 0.000 2.083 253 R HA -0.210 4.131 4.340 0.000 0.000 0.237 253 R C 1.903 178.304 176.300 0.169 0.000 1.137 253 R CA 2.230 58.371 56.100 0.069 0.000 0.951 253 R CB -0.702 29.623 30.300 0.042 0.000 0.851 253 R HN 0.119 nan 8.270 nan 0.000 0.434 254 W N 0.134 121.361 121.300 -0.122 0.000 2.425 254 W HA 0.015 4.675 4.660 0.000 0.000 0.277 254 W C 2.106 178.495 176.519 -0.218 0.000 1.231 254 W CA 0.866 58.113 57.345 -0.163 0.000 1.248 254 W CB -1.020 28.320 29.460 -0.201 0.000 1.117 254 W HN 0.140 nan 8.180 nan 0.000 0.568 255 T N 0.522 115.004 114.554 -0.120 0.000 2.770 255 T HA -0.094 4.256 4.350 0.000 0.000 0.258 255 T C 1.707 176.414 174.700 0.012 0.000 1.039 255 T CA 1.872 63.860 62.100 -0.186 0.000 1.143 255 T CB -0.186 68.383 68.868 -0.498 0.000 0.866 255 T HN 0.208 nan 8.240 nan 0.000 0.428 256 M N -1.237 118.418 119.600 0.091 0.000 2.289 256 M HA 0.534 5.014 4.480 0.000 0.000 0.335 256 M C 1.190 177.635 176.300 0.242 0.000 0.961 256 M CA 0.465 55.861 55.300 0.161 0.000 1.018 256 M CB 1.265 33.977 32.600 0.187 0.000 1.678 256 M HN 0.322 nan 8.290 nan 0.000 0.589 257 G N 2.208 111.135 108.800 0.212 0.000 2.176 257 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 257 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 257 G C -0.257 174.861 174.900 0.364 0.000 0.986 257 G CA 0.297 45.550 45.100 0.256 0.000 0.643 257 G HN 0.864 nan 8.290 nan 0.000 0.522 258 F N -0.088 119.913 119.950 0.086 0.000 2.779 258 F HA 0.774 5.301 4.527 0.000 0.000 0.316 258 F C -0.935 174.909 175.800 0.074 0.000 1.164 258 F CA -1.159 56.885 58.000 0.072 0.000 0.924 258 F CB 0.730 39.763 39.000 0.054 0.000 1.348 258 F HN 0.435 nan 8.300 nan 0.000 0.467 259 N N 1.099 119.759 118.700 -0.067 0.000 3.020 259 N HA 0.713 5.453 4.740 0.000 0.000 0.248 259 N C -1.944 173.558 175.510 -0.014 0.000 1.480 259 N CA -0.618 52.344 53.050 -0.146 0.000 0.874 259 N CB 1.872 40.358 38.487 -0.001 0.000 1.433 259 N HN 1.113 nan 8.380 nan 0.000 0.530 260 A N -0.064 122.732 122.820 -0.038 0.000 2.282 260 A HA 0.782 5.102 4.320 0.000 0.000 0.324 260 A C 0.248 177.880 177.584 0.079 0.000 1.119 260 A CA -0.285 51.793 52.037 0.068 0.000 0.880 260 A CB 0.613 19.619 19.000 0.010 0.000 1.294 260 A HN 0.824 nan 8.150 nan 0.000 0.493 261 T N -2.582 112.035 114.554 0.105 0.000 2.923 261 T HA 0.423 4.773 4.350 0.000 0.000 0.281 261 T C 0.969 175.727 174.700 0.097 0.000 0.995 261 T CA -0.135 62.019 62.100 0.091 0.000 0.985 261 T CB 0.745 69.667 68.868 0.090 0.000 1.114 261 T HN 0.428 nan 8.240 nan 0.000 0.548 262 M N 0.207 119.871 119.600 0.107 0.000 2.159 262 M HA 0.016 4.497 4.480 0.000 0.000 0.263 262 M C 2.210 178.645 176.300 0.226 0.000 1.063 262 M CA 1.657 57.050 55.300 0.156 0.000 1.110 262 M CB -0.748 31.933 32.600 0.135 0.000 1.374 262 M HN 0.912 nan 8.290 nan 0.000 0.411 263 E N -1.232 119.064 120.200 0.160 0.000 2.028 263 E HA -0.098 4.252 4.350 0.000 0.000 0.190 263 E C 1.999 178.703 176.600 0.174 0.000 0.984 263 E CA 1.076 57.574 56.400 0.163 0.000 0.800 263 E CB -0.544 29.204 29.700 0.080 0.000 0.758 263 E HN 0.572 nan 8.360 nan 0.000 0.448 264 G N 1.842 110.719 108.800 0.128 0.000 2.513 264 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 264 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 264 G C 1.543 176.552 174.900 0.181 0.000 1.160 264 G CA 1.109 46.289 45.100 0.133 0.000 0.767 264 G HN 0.358 nan 8.290 nan 0.000 0.571 265 I N 0.840 121.471 120.570 0.101 0.000 2.315 265 I HA -0.182 3.989 4.170 0.000 0.000 0.251 265 I C 2.334 178.311 176.117 -0.233 0.000 1.125 265 I CA 1.325 62.585 61.300 -0.067 0.000 1.392 265 I CB -0.432 37.357 38.000 -0.351 0.000 1.065 265 I HN 0.341 nan 8.210 nan 0.000 0.424 266 H N -0.677 118.366 119.070 -0.045 0.000 2.502 266 H HA 0.102 4.658 4.556 0.000 0.000 0.283 266 H C 2.255 177.576 175.328 -0.012 0.000 1.015 266 H CA 0.839 56.836 56.048 -0.085 0.000 1.298 266 H CB -0.017 29.693 29.762 -0.088 0.000 1.411 266 H HN 0.273 nan 8.280 nan 0.000 0.556 267 R N -0.396 120.178 120.500 0.124 0.000 2.062 267 R HA -0.125 4.215 4.340 0.000 0.000 0.229 267 R C 1.598 178.009 176.300 0.185 0.000 1.128 267 R CA 1.305 57.492 56.100 0.145 0.000 0.960 267 R CB -0.412 29.935 30.300 0.078 0.000 0.855 267 R HN 0.373 nan 8.270 nan 0.000 0.432 268 W N 1.264 122.607 121.300 0.071 0.000 2.318 268 W HA -0.236 4.424 4.660 0.000 0.000 0.313 268 W C 2.645 179.173 176.519 0.015 0.000 1.221 268 W CA 1.463 58.834 57.345 0.042 0.000 1.266 268 W CB -0.382 29.046 29.460 -0.054 0.000 1.150 268 W HN 0.205 nan 8.180 nan 0.000 0.496 269 A N -0.010 122.890 122.820 0.132 0.000 1.858 269 A HA -0.224 4.096 4.320 0.000 0.000 0.216 269 A C 1.923 179.505 177.584 -0.002 0.000 1.190 269 A CA 1.817 53.838 52.037 -0.027 0.000 0.617 269 A CB -1.073 17.799 19.000 -0.213 0.000 0.827 269 A HN 0.368 nan 8.150 nan 0.000 0.443 270 I N -2.210 118.354 120.570 -0.011 0.000 2.394 270 I HA -0.240 3.930 4.170 0.000 0.000 0.251 270 I C 2.208 178.234 176.117 -0.152 0.000 1.136 270 I CA 1.259 62.497 61.300 -0.104 0.000 1.425 270 I CB -0.072 37.832 38.000 -0.160 0.000 1.079 270 I HN 0.607 nan 8.210 nan 0.000 0.425 271 W N -0.219 121.069 121.300 -0.021 0.000 2.443 271 W HA -0.157 4.503 4.660 0.000 0.000 0.296 271 W C 2.433 178.891 176.519 -0.102 0.000 1.202 271 W CA 0.733 58.036 57.345 -0.070 0.000 1.312 271 W CB -0.389 29.004 29.460 -0.112 0.000 1.120 271 W HN 0.103 nan 8.180 nan 0.000 0.536 272 M N 1.150 120.880 119.600 0.216 0.000 2.089 272 M HA -0.238 4.242 4.480 0.000 0.000 0.257 272 M C 2.042 178.396 176.300 0.090 0.000 1.071 272 M CA 2.559 57.957 55.300 0.163 0.000 1.096 272 M CB -0.837 31.899 32.600 0.226 0.000 1.330 272 M HN -0.016 nan 8.290 nan 0.000 0.403 273 A N -1.431 121.431 122.820 0.069 0.000 1.854 273 A HA -0.050 4.270 4.320 0.000 0.000 0.214 273 A C 2.191 179.799 177.584 0.041 0.000 1.192 273 A CA 1.645 53.722 52.037 0.068 0.000 0.611 273 A CB -1.256 17.770 19.000 0.042 0.000 0.832 273 A HN 0.353 nan 8.150 nan 0.000 0.442 274 V N 0.353 120.258 119.914 -0.016 0.000 2.380 274 V HA -0.268 3.852 4.120 0.000 0.000 0.251 274 V C 2.499 178.592 176.094 -0.001 0.000 1.063 274 V CA 2.046 64.326 62.300 -0.033 0.000 1.055 274 V CB -0.629 31.079 31.823 -0.192 0.000 0.657 274 V HN 0.569 nan 8.190 nan 0.000 0.455 275 L N -0.988 120.186 121.223 -0.081 0.000 2.362 275 L HA -0.108 4.232 4.340 0.000 0.000 0.219 275 L C 2.311 179.175 176.870 -0.009 0.000 1.134 275 L CA 0.473 55.181 54.840 -0.221 0.000 0.807 275 L CB -0.524 40.973 42.059 -0.936 0.000 0.927 275 L HN 0.211 nan 8.230 nan 0.000 0.447 276 V N 0.193 120.177 119.914 0.117 0.000 2.231 276 V HA -0.347 3.773 4.120 0.000 0.000 0.248 276 V C 2.622 178.841 176.094 0.209 0.000 1.054 276 V CA 2.703 65.145 62.300 0.237 0.000 1.015 276 V CB -1.057 30.879 31.823 0.189 0.000 0.638 276 V HN 0.660 nan 8.190 nan 0.000 0.444 277 T N -1.802 112.863 114.554 0.185 0.000 3.023 277 T HA -0.026 4.324 4.350 0.000 0.000 0.266 277 T C 1.771 176.670 174.700 0.331 0.000 1.093 277 T CA 0.981 63.210 62.100 0.214 0.000 1.129 277 T CB -0.162 68.826 68.868 0.200 0.000 0.899 277 T HN 0.236 nan 8.240 nan 0.000 0.491 278 L N 2.728 124.124 121.223 0.288 0.000 2.005 278 L HA 0.005 4.345 4.340 0.000 0.000 0.207 278 L C 2.820 179.900 176.870 0.349 0.000 1.072 278 L CA 2.370 57.393 54.840 0.305 0.000 0.744 278 L CB -1.147 40.987 42.059 0.126 0.000 0.895 278 L HN 0.509 nan 8.230 nan 0.000 0.433 279 T N -3.816 110.923 114.554 0.307 0.000 2.812 279 T HA -0.029 4.321 4.350 0.000 0.000 0.264 279 T C 2.000 176.872 174.700 0.287 0.000 1.042 279 T CA 0.764 63.084 62.100 0.366 0.000 1.140 279 T CB -1.446 67.724 68.868 0.503 0.000 0.870 279 T HN 0.352 nan 8.240 nan 0.000 0.445 280 G N 1.425 110.371 108.800 0.243 0.000 2.476 280 G HA2 -0.013 3.947 3.960 0.000 0.000 0.218 280 G HA3 -0.013 3.947 3.960 0.000 0.000 0.218 280 G C 1.740 176.683 174.900 0.071 0.000 1.164 280 G CA 0.793 45.984 45.100 0.152 0.000 0.768 280 G HN 0.682 nan 8.290 nan 0.000 0.560 281 G N 0.723 109.567 108.800 0.073 0.000 2.408 281 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 281 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 281 G C 1.776 176.608 174.900 -0.114 0.000 1.150 281 G CA 0.727 45.674 45.100 -0.255 0.000 0.776 281 G HN 0.455 nan 8.290 nan 0.000 0.542 282 I N 1.227 121.887 120.570 0.149 0.000 2.252 282 I HA -0.059 4.111 4.170 0.000 0.000 0.245 282 I C 3.077 179.051 176.117 -0.238 0.000 1.102 282 I CA 0.918 62.171 61.300 -0.079 0.000 1.385 282 I CB -0.398 37.352 38.000 -0.417 0.000 1.064 282 I HN 0.232 nan 8.210 nan 0.000 0.414 283 G N 1.517 110.221 108.800 -0.160 0.000 2.446 283 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 283 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 283 G C 1.557 176.495 174.900 0.064 0.000 1.168 283 G CA 0.645 45.747 45.100 0.003 0.000 0.771 283 G HN 0.192 nan 8.290 nan 0.000 0.551 284 I N 0.426 121.011 120.570 0.026 0.000 2.315 284 I HA -0.027 4.143 4.170 0.000 0.000 0.248 284 I C 2.599 178.765 176.117 0.082 0.000 1.117 284 I CA 0.523 61.856 61.300 0.054 0.000 1.404 284 I CB -1.110 36.835 38.000 -0.091 0.000 1.071 284 I HN 0.133 nan 8.210 nan 0.000 0.419 285 L N 0.837 122.056 121.223 -0.008 0.000 2.083 285 L HA -0.124 4.216 4.340 0.000 0.000 0.209 285 L C 2.248 179.160 176.870 0.069 0.000 1.083 285 L CA 1.763 56.603 54.840 -0.001 0.000 0.752 285 L CB -0.623 41.424 42.059 -0.021 0.000 0.899 285 L HN 0.126 nan 8.230 nan 0.000 0.433 286 L N -1.160 120.129 121.223 0.110 0.000 2.395 286 L HA -0.004 4.337 4.340 0.000 0.000 0.218 286 L C 0.853 177.824 176.870 0.169 0.000 1.130 286 L CA -0.029 54.902 54.840 0.153 0.000 0.826 286 L CB -0.376 41.828 42.059 0.240 0.000 0.941 286 L HN 0.062 nan 8.230 nan 0.000 0.451 287 S N 0.198 116.039 115.700 0.236 0.000 2.455 287 S HA 0.372 4.842 4.470 0.000 0.000 0.278 287 S C 1.118 175.711 174.600 -0.010 0.000 1.216 287 S CA 0.412 58.681 58.200 0.115 0.000 1.055 287 S CB 0.939 64.166 63.200 0.045 0.000 0.939 287 S HN 0.558 nan 8.310 nan 0.000 0.494 288 G N 3.203 112.044 108.800 0.069 0.000 2.320 288 G HA2 -0.376 3.584 3.960 0.000 0.000 0.242 288 G HA3 -0.376 3.584 3.960 0.000 0.000 0.242 288 G C 1.120 176.039 174.900 0.032 0.000 1.033 288 G CA 0.940 46.118 45.100 0.130 0.000 0.620 288 G HN 0.823 nan 8.290 nan 0.000 0.517 289 T N -2.249 112.319 114.554 0.024 0.000 2.894 289 T HA 0.369 4.719 4.350 0.000 0.000 0.258 289 T C 2.069 176.761 174.700 -0.014 0.000 1.043 289 T CA 2.163 64.267 62.100 0.006 0.000 1.141 289 T CB 0.182 69.062 68.868 0.021 0.000 0.873 289 T HN 0.684 nan 8.240 nan 0.000 0.449 290 V N -0.043 119.853 119.914 -0.031 0.000 3.250 290 V HA 0.383 4.503 4.120 0.000 0.000 0.240 290 V C 0.255 176.275 176.094 -0.123 0.000 1.275 290 V CA -0.123 62.149 62.300 -0.046 0.000 1.206 290 V CB 1.230 33.047 31.823 -0.011 0.000 0.976 290 V HN 0.314 nan 8.190 nan 0.000 0.467 291 V N 1.097 120.856 119.914 -0.257 0.000 2.487 291 V HA 0.426 4.546 4.120 0.000 0.000 0.298 291 V C 0.203 176.079 176.094 -0.365 0.000 1.028 291 V CA -0.377 61.637 62.300 -0.476 0.000 0.860 291 V CB 1.727 32.801 31.823 -1.248 0.000 0.991 291 V HN 0.261 nan 8.190 nan 0.000 0.427 292 D N 2.254 122.507 120.400 -0.246 0.000 2.271 292 D HA 0.053 4.693 4.640 0.000 0.000 0.206 292 D C 0.601 176.801 176.300 -0.167 0.000 0.967 292 D CA 0.996 54.898 54.000 -0.162 0.000 0.867 292 D CB 0.339 41.059 40.800 -0.134 0.000 0.960 292 D HN 0.493 nan 8.370 nan 0.000 0.509 293 N N -0.543 118.029 118.700 -0.213 0.000 2.599 293 N HA -0.003 4.737 4.740 0.000 0.000 0.283 293 N C -0.339 175.154 175.510 -0.028 0.000 1.160 293 N CA -0.401 52.609 53.050 -0.066 0.000 0.869 293 N CB 0.314 38.799 38.487 -0.002 0.000 1.448 293 N HN -0.133 nan 8.380 nan 0.000 0.535 294 W N 1.925 123.353 121.300 0.213 0.000 2.402 294 W HA -0.068 4.592 4.660 0.000 0.000 0.286 294 W C 1.797 178.491 176.519 0.291 0.000 1.221 294 W CA 0.455 57.971 57.345 0.286 0.000 1.257 294 W CB -0.265 29.361 29.460 0.276 0.000 1.120 294 W HN 0.679 nan 8.180 nan 0.000 0.551 295 Y N 0.723 121.144 120.300 0.203 0.000 2.128 295 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 295 Y C 2.220 178.042 175.900 -0.130 0.000 1.154 295 Y CA 2.163 60.106 58.100 -0.262 0.000 1.149 295 Y CB -0.839 37.456 38.460 -0.276 0.000 0.976 295 Y HN -0.215 nan 8.280 nan 0.000 0.505 296 V N -0.734 119.162 119.914 -0.031 0.000 2.343 296 V HA -0.299 3.821 4.120 0.000 0.000 0.247 296 V C 2.087 178.096 176.094 -0.141 0.000 1.051 296 V CA 1.974 64.188 62.300 -0.144 0.000 1.036 296 V CB -1.084 30.728 31.823 -0.019 0.000 0.654 296 V HN 0.722 nan 8.190 nan 0.000 0.451 297 W N 1.416 122.612 121.300 -0.174 0.000 2.358 297 W HA -0.106 4.554 4.660 0.000 0.000 0.303 297 W C 2.278 178.712 176.519 -0.142 0.000 1.208 297 W CA 1.789 59.054 57.345 -0.132 0.000 1.274 297 W CB -0.575 28.810 29.460 -0.124 0.000 1.138 297 W HN 0.241 nan 8.180 nan 0.000 0.515 298 G N -0.318 108.521 108.800 0.065 0.000 2.443 298 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 298 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 298 G C 1.416 175.919 174.900 -0.662 0.000 1.131 298 G CA 0.784 45.772 45.100 -0.187 0.000 0.775 298 G HN 0.278 nan 8.290 nan 0.000 0.547 299 Q N 0.529 119.960 119.800 -0.614 0.000 2.083 299 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 299 Q C 2.371 178.030 176.000 -0.568 0.000 0.969 299 Q CA 1.331 56.788 55.803 -0.576 0.000 0.838 299 Q CB -0.255 28.162 28.738 -0.535 0.000 0.900 299 Q HN 0.517 nan 8.270 nan 0.000 0.436 300 N N -0.280 118.089 118.700 -0.552 0.000 2.197 300 N HA -0.076 4.664 4.740 0.000 0.000 0.184 300 N C -0.431 174.747 175.510 -0.554 0.000 1.030 300 N CA 0.780 53.564 53.050 -0.444 0.000 0.851 300 N CB -0.137 38.155 38.487 -0.325 0.000 1.003 300 N HN 0.318 nan 8.380 nan 0.000 0.430 301 H N -1.978 116.634 119.070 -0.764 0.000 2.931 301 H HA 0.015 4.571 4.556 0.000 0.000 0.290 301 H C 0.253 175.146 175.328 -0.726 0.000 1.264 301 H CA 0.408 55.781 56.048 -1.124 0.000 1.140 301 H CB -1.519 27.869 29.762 -0.623 0.000 1.343 301 H HN 0.507 nan 8.280 nan 0.000 0.403 302 G N 0.000 108.486 108.800 -0.524 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 45.026 45.100 -0.124 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925