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 2jer_1_F DATA FIRST_RESID 2 DATA SEQUENCE AKRIVGSTPK QDGFRMPGEF EPQEKVWMIW PERPDNWRDG GKPVQEAFTN DATA SEQUENCE VAKAISQFTP MNVVVSQQQF QNCRRQLPPE ITVYEMSNND AWVRDCGPSF DATA SEQUENCE VINDHGEIRG VDWTFNAWGG LVDGLYFPWD QDDLVAQKIC EIEHVDSYRT DATA SEQUENCE DDFVLEGGSF HVDGQGTVLT TEMCLLSEGR NPQLSKEAIE QKLCDYLNVE DATA SEQUENCE KVLWLGDGID PEETNGHVDD VACFIAPGEV ACIYTEDQNS PFYEAAQDAY DATA SEQUENCE QRLLKMTDAK GRQLKVHKLC CPVKNVTIKG SFKIDFVEGT MPREDGDICI DATA SEQUENCE ASYMNFLITN DGVIVPQYGD ENDRLALEQV QTMFPDKKIV GVNTVEVVYG DATA SEQUENCE GGNIHXITQQ EPKRVGG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.530 177.584 -0.091 0.000 1.274 2 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 2 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 3 K N 0.483 120.825 120.400 -0.097 0.000 2.259 3 K HA 0.594 4.913 4.320 -0.002 0.000 0.249 3 K C -0.624 175.892 176.600 -0.139 0.000 0.942 3 K CA -0.882 55.341 56.287 -0.106 0.000 0.816 3 K CB 1.025 33.464 32.500 -0.103 0.000 1.155 3 K HN 0.658 nan 8.250 nan 0.000 0.428 4 R N 2.486 122.907 120.500 -0.131 0.000 2.438 4 R HA 0.260 4.599 4.340 -0.002 0.000 0.287 4 R C -0.043 176.133 176.300 -0.207 0.000 1.077 4 R CA -0.509 55.493 56.100 -0.164 0.000 1.034 4 R CB 0.190 30.425 30.300 -0.109 0.000 0.993 4 R HN 0.492 nan 8.270 nan 0.000 0.459 5 I N 4.322 124.688 120.570 -0.340 0.000 2.325 5 I HA 0.159 4.328 4.170 -0.002 0.000 0.291 5 I C 0.456 176.447 176.117 -0.210 0.000 1.019 5 I CA -0.622 60.441 61.300 -0.395 0.000 1.302 5 I CB 0.857 38.319 38.000 -0.898 0.000 1.401 5 I HN 0.238 nan 8.210 nan 0.000 0.485 6 V N 2.207 122.062 119.914 -0.098 0.000 2.680 6 V HA 0.964 5.083 4.120 -0.002 0.000 0.309 6 V C 0.668 176.769 176.094 0.012 0.000 1.052 6 V CA -0.193 62.097 62.300 -0.017 0.000 0.908 6 V CB 1.321 33.133 31.823 -0.019 0.000 1.001 6 V HN 1.012 nan 8.190 nan 0.000 0.431 7 G N 2.452 111.280 108.800 0.045 0.000 2.176 7 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.253 7 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.253 7 G C 0.212 175.139 174.900 0.045 0.000 0.979 7 G CA 0.719 45.843 45.100 0.039 0.000 0.641 7 G HN 2.240 nan 8.290 nan 0.000 0.530 8 S N -1.189 114.559 115.700 0.080 0.000 2.607 8 S HA 0.857 5.326 4.470 -0.002 0.000 0.273 8 S C -0.453 174.194 174.600 0.079 0.000 1.148 8 S CA 0.435 58.679 58.200 0.074 0.000 0.833 8 S CB 2.283 65.539 63.200 0.094 0.000 1.130 8 S HN 1.614 nan 8.310 nan 0.000 0.470 9 T N -1.726 112.755 114.554 -0.121 0.000 2.945 9 T HA 0.640 4.989 4.350 -0.002 0.000 0.286 9 T C -2.311 172.065 174.700 -0.539 0.000 1.025 9 T CA -2.112 59.673 62.100 -0.525 0.000 1.039 9 T CB 1.035 69.529 68.868 -0.623 0.000 1.068 9 T HN 0.278 nan 8.240 nan 0.000 0.497 10 P HA -0.163 nan 4.420 nan 0.000 0.216 10 P C 1.543 178.742 177.300 -0.168 0.000 1.157 10 P CA 1.326 64.088 63.100 -0.563 0.000 0.880 10 P CB 0.095 31.454 31.700 -0.567 0.000 0.791 11 K N -0.086 120.173 120.400 -0.235 0.000 2.009 11 K HA -0.239 4.080 4.320 -0.002 0.000 0.210 11 K C 2.188 178.750 176.600 -0.062 0.000 1.049 11 K CA 1.740 57.955 56.287 -0.120 0.000 0.929 11 K CB -0.392 32.023 32.500 -0.142 0.000 0.714 11 K HN 0.102 nan 8.250 nan 0.000 0.440 12 Q N -0.030 119.722 119.800 -0.081 0.000 2.170 12 Q HA -0.144 4.195 4.340 -0.002 0.000 0.203 12 Q C 1.060 177.083 176.000 0.039 0.000 0.976 12 Q CA 1.473 57.260 55.803 -0.026 0.000 0.858 12 Q CB 0.120 28.838 28.738 -0.033 0.000 0.907 12 Q HN 0.389 nan 8.270 nan 0.000 0.433 13 D N -1.361 119.102 120.400 0.105 0.000 2.340 13 D HA 0.081 4.720 4.640 -0.002 0.000 0.220 13 D C 0.773 177.237 176.300 0.272 0.000 1.039 13 D CA 0.819 54.968 54.000 0.247 0.000 0.866 13 D CB 0.656 41.693 40.800 0.393 0.000 0.913 13 D HN 0.377 nan 8.370 nan 0.000 0.523 14 G N 0.559 109.437 108.800 0.131 0.000 2.137 14 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.237 14 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.237 14 G C -0.074 174.742 174.900 -0.140 0.000 1.002 14 G CA -0.391 44.694 45.100 -0.026 0.000 0.702 14 G HN 0.208 nan 8.290 nan 0.000 0.515 15 F N 0.439 120.380 119.950 -0.015 0.000 2.458 15 F HA 0.808 5.334 4.527 -0.002 0.000 0.330 15 F C 0.885 176.666 175.800 -0.031 0.000 1.082 15 F CA -0.670 57.331 58.000 0.001 0.000 0.995 15 F CB 1.533 40.557 39.000 0.040 0.000 1.170 15 F HN 0.374 nan 8.300 nan 0.000 0.478 16 R N 2.409 122.999 120.500 0.150 0.000 2.771 16 R HA 0.631 4.970 4.340 -0.002 0.000 0.274 16 R C -1.497 174.874 176.300 0.117 0.000 0.987 16 R CA -0.985 55.165 56.100 0.084 0.000 0.908 16 R CB 1.914 32.232 30.300 0.030 0.000 1.213 16 R HN 0.764 nan 8.270 nan 0.000 0.468 17 M N 4.229 123.894 119.600 0.109 0.000 2.143 17 M HA 0.299 4.778 4.480 -0.002 0.000 0.348 17 M C -2.115 174.239 176.300 0.089 0.000 1.375 17 M CA -1.729 53.659 55.300 0.147 0.000 1.124 17 M CB 1.056 33.781 32.600 0.208 0.000 1.669 17 M HN 0.520 nan 8.290 nan 0.000 0.469 18 P HA 0.215 nan 4.420 nan 0.000 0.274 18 P C -0.184 177.044 177.300 -0.121 0.000 1.246 18 P CA -0.252 62.835 63.100 -0.022 0.000 0.795 18 P CB 0.364 32.059 31.700 -0.010 0.000 1.006 19 G N 0.317 108.896 108.800 -0.369 0.000 2.554 19 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.238 19 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.238 19 G C 0.792 175.275 174.900 -0.695 0.000 1.259 19 G CA -0.233 44.367 45.100 -0.833 0.000 0.843 19 G HN 0.647 nan 8.290 nan 0.000 0.582 20 E N 0.688 120.636 120.200 -0.420 0.000 2.268 20 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 20 E C 1.611 178.166 176.600 -0.075 0.000 0.995 20 E CA 0.921 57.268 56.400 -0.088 0.000 0.836 20 E CB -0.120 29.666 29.700 0.143 0.000 0.763 20 E HN 0.642 nan 8.360 nan 0.000 0.491 21 F N 0.118 120.155 119.950 0.144 0.000 2.797 21 F HA 0.337 4.863 4.527 -0.002 0.000 0.302 21 F C 0.361 176.214 175.800 0.089 0.000 1.130 21 F CA -0.397 57.677 58.000 0.122 0.000 1.387 21 F CB -0.319 38.800 39.000 0.198 0.000 1.107 21 F HN -0.236 nan 8.300 nan 0.000 0.577 22 E N 1.979 122.130 120.200 -0.082 0.000 2.349 22 E HA 0.242 4.591 4.350 -0.002 0.000 0.262 22 E C -2.332 174.291 176.600 0.038 0.000 1.088 22 E CA -2.156 54.261 56.400 0.029 0.000 0.899 22 E CB 0.158 29.826 29.700 -0.053 0.000 1.044 22 E HN -0.025 nan 8.360 nan 0.000 0.420 23 P HA -0.047 nan 4.420 nan 0.000 0.266 23 P C -1.136 176.180 177.300 0.027 0.000 1.195 23 P CA 0.552 63.677 63.100 0.041 0.000 0.768 23 P CB 0.415 32.139 31.700 0.039 0.000 0.838 24 Q N 0.984 120.800 119.800 0.026 0.000 2.337 24 Q HA 0.201 4.540 4.340 -0.002 0.000 0.266 24 Q C 0.780 176.783 176.000 0.004 0.000 1.023 24 Q CA -0.551 55.263 55.803 0.019 0.000 0.829 24 Q CB 2.242 31.001 28.738 0.034 0.000 1.306 24 Q HN 0.469 nan 8.270 nan 0.000 0.449 25 E N 2.413 122.602 120.200 -0.018 0.000 2.051 25 E HA -0.072 4.277 4.350 -0.002 0.000 0.189 25 E C -0.316 176.257 176.600 -0.046 0.000 0.979 25 E CA 1.028 57.408 56.400 -0.032 0.000 0.803 25 E CB 0.523 30.191 29.700 -0.053 0.000 0.761 25 E HN 0.503 nan 8.360 nan 0.000 0.451 26 K N -1.684 118.683 120.400 -0.056 0.000 2.571 26 K HA 0.508 4.827 4.320 -0.002 0.000 0.289 26 K C -1.423 175.114 176.600 -0.104 0.000 1.028 26 K CA -0.966 55.248 56.287 -0.122 0.000 0.895 26 K CB 1.970 34.334 32.500 -0.228 0.000 1.534 26 K HN -0.115 nan 8.250 nan 0.000 0.421 27 V N 0.248 120.037 119.914 -0.208 0.000 2.876 27 V HA 0.534 4.653 4.120 -0.002 0.000 0.312 27 V C -1.506 174.408 176.094 -0.299 0.000 1.085 27 V CA -0.647 61.596 62.300 -0.095 0.000 0.945 27 V CB 1.551 33.376 31.823 0.002 0.000 1.017 27 V HN 0.744 nan 8.190 nan 0.000 0.428 28 W N 3.363 124.724 121.300 0.102 0.000 2.706 28 W HA 0.868 5.527 4.660 -0.002 0.000 0.346 28 W C -0.130 176.447 176.519 0.098 0.000 1.071 28 W CA -0.474 56.938 57.345 0.111 0.000 1.206 28 W CB 1.753 31.286 29.460 0.122 0.000 1.413 28 W HN 0.486 nan 8.180 nan 0.000 0.542 29 M N 2.715 122.540 119.600 0.374 0.000 2.465 29 M HA 0.544 5.023 4.480 -0.002 0.000 0.284 29 M C -2.080 174.415 176.300 0.327 0.000 1.212 29 M CA -0.499 54.969 55.300 0.281 0.000 0.910 29 M CB 1.767 34.493 32.600 0.210 0.000 1.725 29 M HN 0.437 nan 8.290 nan 0.000 0.477 30 I N 2.701 123.451 120.570 0.300 0.000 2.437 30 I HA 0.313 4.482 4.170 -0.002 0.000 0.298 30 I C -0.816 175.467 176.117 0.276 0.000 0.984 30 I CA -0.481 60.983 61.300 0.273 0.000 1.214 30 I CB 1.432 39.547 38.000 0.193 0.000 1.365 30 I HN 0.665 nan 8.210 nan 0.000 0.469 31 W N 8.446 129.741 121.300 -0.009 0.000 2.304 31 W HA 0.274 4.933 4.660 -0.001 0.000 0.313 31 W C -2.429 173.867 176.519 -0.371 0.000 1.323 31 W CA -1.502 55.728 57.345 -0.191 0.000 1.223 31 W CB 1.279 30.671 29.460 -0.114 0.000 1.237 31 W HN 0.243 nan 8.180 nan 0.000 0.535 32 P HA 0.129 nan 4.420 nan 0.000 0.286 32 P C -0.527 176.249 177.300 -0.874 0.000 1.261 32 P CA 0.300 62.702 63.100 -1.164 0.000 0.821 32 P CB 1.841 32.213 31.700 -2.215 0.000 1.013 33 E N 0.961 120.935 120.200 -0.377 0.000 2.410 33 E HA 0.013 4.362 4.350 -0.002 0.000 0.188 33 E C 0.088 176.758 176.600 0.117 0.000 0.980 33 E CA -0.472 55.844 56.400 -0.141 0.000 1.513 33 E CB -0.327 29.350 29.700 -0.038 0.000 2.654 33 E HN 0.378 nan 8.360 nan 0.000 1.016 34 R N 2.962 123.619 120.500 0.261 0.000 2.484 34 R HA 0.187 4.526 4.340 -0.002 0.000 0.293 34 R C -1.760 174.646 176.300 0.177 0.000 1.023 34 R CA -0.774 55.428 56.100 0.170 0.000 1.037 34 R CB 0.213 30.564 30.300 0.084 0.000 0.951 34 R HN -0.046 nan 8.270 nan 0.000 0.418 35 P HA -0.079 nan 4.420 nan 0.000 0.241 35 P C -0.287 177.050 177.300 0.062 0.000 1.191 35 P CA 0.645 63.802 63.100 0.095 0.000 0.771 35 P CB 0.183 31.926 31.700 0.071 0.000 0.929 36 D N -1.563 118.853 120.400 0.028 0.000 2.328 36 D HA -0.021 4.618 4.640 -0.002 0.000 0.221 36 D C 1.170 177.446 176.300 -0.040 0.000 1.072 36 D CA -0.057 53.944 54.000 0.001 0.000 0.850 36 D CB -0.780 40.007 40.800 -0.022 0.000 0.922 36 D HN 0.249 nan 8.370 nan 0.000 0.516 37 N N -1.220 117.415 118.700 -0.108 0.000 2.677 37 N HA 0.040 4.779 4.740 -0.002 0.000 0.242 37 N C -0.562 174.740 175.510 -0.347 0.000 1.044 37 N CA -0.365 52.489 53.050 -0.326 0.000 0.934 37 N CB 0.462 38.600 38.487 -0.581 0.000 1.595 37 N HN -0.030 nan 8.380 nan 0.000 0.459 38 W N 4.191 125.526 121.300 0.058 0.000 2.338 38 W HA 0.360 5.019 4.660 -0.001 0.000 0.307 38 W C 0.352 176.865 176.519 -0.011 0.000 1.167 38 W CA -1.016 56.338 57.345 0.015 0.000 1.208 38 W CB 0.669 30.087 29.460 -0.071 0.000 1.228 38 W HN 0.069 nan 8.180 nan 0.000 0.499 39 R N 2.786 123.403 120.500 0.196 0.000 2.734 39 R HA 0.017 4.356 4.340 -0.002 0.000 0.266 39 R C -0.282 176.050 176.300 0.054 0.000 1.044 39 R CA -0.028 56.112 56.100 0.068 0.000 1.128 39 R CB 0.357 30.595 30.300 -0.104 0.000 1.010 39 R HN 0.639 nan 8.270 nan 0.000 0.461 40 D N 1.062 121.485 120.400 0.039 0.000 2.723 40 D HA -0.149 4.490 4.640 -0.002 0.000 0.236 40 D C 0.784 177.099 176.300 0.025 0.000 1.138 40 D CA 1.873 55.888 54.000 0.024 0.000 0.676 40 D CB -1.462 39.337 40.800 -0.002 0.000 1.069 40 D HN 1.035 nan 8.370 nan 0.000 0.430 41 G N -1.133 107.697 108.800 0.049 0.000 2.258 41 G HA2 0.002 3.962 3.960 -0.002 0.000 0.274 41 G HA3 0.002 3.962 3.960 -0.002 0.000 0.274 41 G C 1.285 176.187 174.900 0.003 0.000 1.021 41 G CA 1.128 46.254 45.100 0.043 0.000 0.798 41 G HN 1.671 nan 8.290 nan 0.000 0.507 42 G N -1.233 107.569 108.800 0.003 0.000 2.162 42 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 42 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 42 G C 1.375 176.128 174.900 -0.243 0.000 0.976 42 G CA 1.317 46.320 45.100 -0.161 0.000 0.655 42 G HN 0.768 nan 8.290 nan 0.000 0.533 43 K N 0.524 120.850 120.400 -0.123 0.000 2.026 43 K HA -0.045 4.274 4.320 -0.002 0.000 0.208 43 K C 0.079 176.596 176.600 -0.138 0.000 1.048 43 K CA 1.910 58.129 56.287 -0.114 0.000 0.929 43 K CB -1.308 31.165 32.500 -0.044 0.000 0.713 43 K HN 0.395 nan 8.250 nan 0.000 0.439 44 P HA -0.107 nan 4.420 nan 0.000 0.216 44 P C 1.775 178.990 177.300 -0.142 0.000 1.153 44 P CA 0.722 63.772 63.100 -0.083 0.000 0.848 44 P CB 0.049 31.726 31.700 -0.037 0.000 0.787 45 V N -0.463 119.311 119.914 -0.234 0.000 2.626 45 V HA -0.255 3.864 4.120 -0.002 0.000 0.252 45 V C 2.186 177.939 176.094 -0.569 0.000 1.067 45 V CA 1.853 63.915 62.300 -0.395 0.000 1.081 45 V CB -0.965 30.402 31.823 -0.760 0.000 0.686 45 V HN 0.096 nan 8.190 nan 0.000 0.468 46 Q N -0.341 119.045 119.800 -0.690 0.000 2.124 46 Q HA -0.276 4.063 4.340 -0.002 0.000 0.202 46 Q C 2.220 177.976 176.000 -0.406 0.000 0.977 46 Q CA 2.138 57.404 55.803 -0.895 0.000 0.850 46 Q CB -0.182 28.020 28.738 -0.893 0.000 0.901 46 Q HN 0.787 nan 8.270 nan 0.000 0.429 47 E N 0.240 120.319 120.200 -0.200 0.000 2.110 47 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 47 E C 1.836 178.414 176.600 -0.036 0.000 0.988 47 E CA 0.981 57.342 56.400 -0.065 0.000 0.804 47 E CB -0.041 29.635 29.700 -0.041 0.000 0.745 47 E HN 0.358 nan 8.360 nan 0.000 0.458 48 A N 0.278 123.068 122.820 -0.049 0.000 1.898 48 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 48 A C 1.866 179.470 177.584 0.033 0.000 1.181 48 A CA 1.010 53.044 52.037 -0.006 0.000 0.620 48 A CB -0.776 18.222 19.000 -0.004 0.000 0.819 48 A HN 0.329 nan 8.150 nan 0.000 0.442 49 F N 0.966 120.758 119.950 -0.265 0.000 2.134 49 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 49 F C 2.766 178.521 175.800 -0.075 0.000 1.097 49 F CA 1.771 59.639 58.000 -0.220 0.000 1.264 49 F CB -1.110 37.664 39.000 -0.376 0.000 1.001 49 F HN 0.151 nan 8.300 nan 0.000 0.479 50 T N -0.034 114.616 114.554 0.161 0.000 2.720 50 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 50 T C 1.814 176.561 174.700 0.079 0.000 1.037 50 T CA 1.604 63.807 62.100 0.172 0.000 1.144 50 T CB -0.348 68.627 68.868 0.177 0.000 0.864 50 T HN 0.164 nan 8.240 nan 0.000 0.444 51 N N 0.809 119.534 118.700 0.041 0.000 2.166 51 N HA -0.048 4.691 4.740 -0.002 0.000 0.186 51 N C 1.970 177.482 175.510 0.003 0.000 1.019 51 N CA 0.673 53.731 53.050 0.014 0.000 0.856 51 N CB -0.695 37.792 38.487 0.002 0.000 0.993 51 N HN 0.221 nan 8.380 nan 0.000 0.426 52 V N 1.614 121.518 119.914 -0.017 0.000 2.295 52 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 52 V C 2.455 178.546 176.094 -0.006 0.000 1.049 52 V CA 1.799 64.077 62.300 -0.038 0.000 1.024 52 V CB -1.032 30.711 31.823 -0.135 0.000 0.648 52 V HN 0.282 nan 8.190 nan 0.000 0.447 53 A N -0.219 122.610 122.820 0.014 0.000 1.883 53 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 53 A C 2.294 179.885 177.584 0.013 0.000 1.186 53 A CA 2.239 54.294 52.037 0.030 0.000 0.624 53 A CB -0.497 18.549 19.000 0.075 0.000 0.822 53 A HN 0.556 nan 8.150 nan 0.000 0.444 54 K N -0.484 119.922 120.400 0.009 0.000 2.057 54 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 54 K C 2.341 178.924 176.600 -0.029 0.000 1.049 54 K CA 1.132 57.409 56.287 -0.016 0.000 0.931 54 K CB -0.344 32.148 32.500 -0.014 0.000 0.714 54 K HN 0.456 nan 8.250 nan 0.000 0.440 55 A N 1.436 124.256 122.820 0.000 0.000 1.902 55 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 55 A C 2.122 179.757 177.584 0.084 0.000 1.181 55 A CA 1.372 53.427 52.037 0.030 0.000 0.623 55 A CB -0.594 18.446 19.000 0.067 0.000 0.818 55 A HN 0.184 nan 8.150 nan 0.000 0.443 56 I N 0.664 121.292 120.570 0.097 0.000 2.252 56 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 56 I C 2.807 178.979 176.117 0.091 0.000 1.102 56 I CA 1.520 62.916 61.300 0.160 0.000 1.385 56 I CB -0.288 37.763 38.000 0.085 0.000 1.064 56 I HN 0.502 nan 8.210 nan 0.000 0.414 57 S N 1.164 116.859 115.700 -0.009 0.000 2.440 57 S HA -0.268 4.201 4.470 -0.002 0.000 0.238 57 S C 1.930 176.450 174.600 -0.133 0.000 1.010 57 S CA 1.248 59.413 58.200 -0.059 0.000 0.972 57 S CB -0.664 62.496 63.200 -0.067 0.000 0.774 57 S HN 0.688 nan 8.310 nan 0.000 0.501 58 Q N -0.324 119.317 119.800 -0.264 0.000 2.291 58 Q HA -0.023 4.316 4.340 -0.002 0.000 0.205 58 Q C 1.147 176.804 176.000 -0.572 0.000 0.970 58 Q CA 1.090 56.601 55.803 -0.486 0.000 0.876 58 Q CB -0.443 27.873 28.738 -0.704 0.000 0.935 58 Q HN 0.669 nan 8.270 nan 0.000 0.455 59 F N 0.676 120.608 119.950 -0.030 0.000 2.602 59 F HA 0.326 4.852 4.527 -0.002 0.000 0.284 59 F C 0.366 176.149 175.800 -0.028 0.000 1.111 59 F CA 0.163 58.147 58.000 -0.027 0.000 1.405 59 F CB 0.934 39.917 39.000 -0.027 0.000 1.121 59 F HN -0.179 nan 8.300 nan 0.000 0.603 60 T N 0.765 115.396 114.554 0.128 0.000 3.105 60 T HA 0.309 4.658 4.350 -0.002 0.000 0.321 60 T C -2.873 171.821 174.700 -0.009 0.000 1.135 60 T CA -1.460 60.675 62.100 0.058 0.000 1.053 60 T CB 2.316 71.227 68.868 0.071 0.000 1.133 60 T HN -0.419 nan 8.240 nan 0.000 0.463 61 P HA 0.235 nan 4.420 nan 0.000 0.262 61 P C -0.784 176.436 177.300 -0.133 0.000 1.182 61 P CA -0.223 62.825 63.100 -0.086 0.000 0.761 61 P CB 0.323 31.969 31.700 -0.091 0.000 0.795 62 M N 3.764 123.283 119.600 -0.136 0.000 2.528 62 M HA 0.439 4.918 4.480 -0.002 0.000 0.321 62 M C -1.169 175.013 176.300 -0.198 0.000 1.153 62 M CA -0.152 55.056 55.300 -0.153 0.000 0.951 62 M CB 1.398 33.953 32.600 -0.076 0.000 1.705 62 M HN 0.153 nan 8.290 nan 0.000 0.451 63 N N 2.753 121.303 118.700 -0.249 0.000 2.287 63 N HA 0.618 5.357 4.740 -0.002 0.000 0.289 63 N C -1.916 173.613 175.510 0.031 0.000 1.066 63 N CA -0.479 52.442 53.050 -0.215 0.000 0.841 63 N CB 2.482 40.507 38.487 -0.770 0.000 1.599 63 N HN 0.461 nan 8.380 nan 0.000 0.476 64 V N 1.408 121.418 119.914 0.159 0.000 2.588 64 V HA 0.469 4.589 4.120 -0.002 0.000 0.304 64 V C 0.023 176.320 176.094 0.337 0.000 1.042 64 V CA -0.862 61.585 62.300 0.246 0.000 0.877 64 V CB 2.043 33.969 31.823 0.172 0.000 0.996 64 V HN 0.497 nan 8.190 nan 0.000 0.425 65 V N 3.433 123.571 119.914 0.373 0.000 2.667 65 V HA 0.979 5.098 4.120 -0.002 0.000 0.308 65 V C -0.731 175.526 176.094 0.271 0.000 1.048 65 V CA -0.635 61.879 62.300 0.356 0.000 0.928 65 V CB 1.835 33.856 31.823 0.330 0.000 1.004 65 V HN 0.820 nan 8.190 nan 0.000 0.444 66 V N 3.388 123.445 119.914 0.238 0.000 3.048 66 V HA 0.669 4.789 4.120 -0.002 0.000 0.303 66 V C 0.253 176.459 176.094 0.186 0.000 1.214 66 V CA 0.326 62.742 62.300 0.194 0.000 0.984 66 V CB 2.594 34.425 31.823 0.013 0.000 1.054 66 V HN 1.763 nan 8.190 nan 0.000 0.430 67 S N 3.866 119.667 115.700 0.168 0.000 2.572 67 S HA 0.037 4.506 4.470 -0.002 0.000 0.267 67 S C 1.081 175.760 174.600 0.132 0.000 1.361 67 S CA 1.022 59.301 58.200 0.132 0.000 1.009 67 S CB 0.754 64.025 63.200 0.118 0.000 0.888 67 S HN 1.045 nan 8.310 nan 0.000 0.553 68 Q N 0.114 119.966 119.800 0.087 0.000 2.096 68 Q HA -0.270 4.069 4.340 -0.002 0.000 0.208 68 Q C 2.168 178.224 176.000 0.094 0.000 0.993 68 Q CA 1.955 57.796 55.803 0.063 0.000 0.862 68 Q CB -0.263 28.491 28.738 0.027 0.000 0.915 68 Q HN 0.862 nan 8.270 nan 0.000 0.416 69 Q N -0.337 119.513 119.800 0.084 0.000 2.083 69 Q HA -0.139 4.200 4.340 -0.002 0.000 0.198 69 Q C 1.680 177.734 176.000 0.089 0.000 0.969 69 Q CA 1.304 57.154 55.803 0.078 0.000 0.838 69 Q CB 0.149 28.927 28.738 0.067 0.000 0.900 69 Q HN 0.444 nan 8.270 nan 0.000 0.436 70 Q N -0.624 119.238 119.800 0.103 0.000 2.403 70 Q HA -0.005 4.334 4.340 -0.002 0.000 0.203 70 Q C 1.622 177.570 176.000 -0.085 0.000 0.932 70 Q CA -0.098 55.740 55.803 0.059 0.000 0.945 70 Q CB -0.105 28.752 28.738 0.198 0.000 1.045 70 Q HN 0.326 nan 8.270 nan 0.000 0.511 71 F N 2.127 122.005 119.950 -0.119 0.000 2.065 71 F HA -0.315 4.211 4.527 -0.002 0.000 0.298 71 F C 2.152 177.835 175.800 -0.196 0.000 1.112 71 F CA 1.936 59.836 58.000 -0.165 0.000 1.212 71 F CB 0.099 39.045 39.000 -0.090 0.000 0.975 71 F HN 0.094 nan 8.300 nan 0.000 0.476 72 Q N -0.266 119.493 119.800 -0.069 0.000 2.084 72 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 72 Q C 2.022 177.850 176.000 -0.286 0.000 0.978 72 Q CA 1.764 57.462 55.803 -0.176 0.000 0.844 72 Q CB -0.569 28.181 28.738 0.021 0.000 0.898 72 Q HN 0.508 nan 8.270 nan 0.000 0.426 73 N N 0.581 119.151 118.700 -0.216 0.000 2.084 73 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 73 N C 1.875 177.141 175.510 -0.407 0.000 1.030 73 N CA 1.502 54.432 53.050 -0.201 0.000 0.849 73 N CB -0.549 37.904 38.487 -0.058 0.000 1.012 73 N HN 0.301 nan 8.380 nan 0.000 0.423 74 C N 0.446 119.300 119.300 -0.744 0.000 2.398 74 C HA -0.035 4.424 4.460 -0.002 0.000 0.276 74 C C 2.785 177.267 174.990 -0.847 0.000 1.222 74 C CA 1.532 59.762 59.018 -1.313 0.000 1.746 74 C CB -1.258 25.527 27.740 -1.591 0.000 2.039 74 C HN 0.554 nan 8.230 nan 0.000 0.470 75 R N 0.865 120.898 120.500 -0.779 0.000 2.096 75 R HA -0.098 4.241 4.340 -0.002 0.000 0.235 75 R C 2.370 178.443 176.300 -0.380 0.000 1.127 75 R CA 2.064 57.798 56.100 -0.609 0.000 0.968 75 R CB -0.800 29.034 30.300 -0.777 0.000 0.861 75 R HN 0.591 nan 8.270 nan 0.000 0.440 76 R N 0.101 120.405 120.500 -0.325 0.000 2.075 76 R HA -0.015 4.324 4.340 -0.002 0.000 0.232 76 R C 1.974 178.180 176.300 -0.157 0.000 1.126 76 R CA 1.665 57.647 56.100 -0.196 0.000 0.963 76 R CB -0.180 30.033 30.300 -0.145 0.000 0.858 76 R HN 0.297 nan 8.270 nan 0.000 0.435 77 Q N 0.014 119.707 119.800 -0.178 0.000 2.123 77 Q HA 0.008 4.347 4.340 -0.002 0.000 0.199 77 Q C 0.305 176.266 176.000 -0.065 0.000 0.966 77 Q CA 0.789 56.548 55.803 -0.072 0.000 0.845 77 Q CB -0.044 28.721 28.738 0.045 0.000 0.907 77 Q HN 0.334 nan 8.270 nan 0.000 0.439 78 L N 3.163 124.300 121.223 -0.143 0.000 2.350 78 L HA 0.241 4.580 4.340 -0.002 0.000 0.275 78 L C -2.009 174.800 176.870 -0.102 0.000 1.099 78 L CA -2.008 52.773 54.840 -0.099 0.000 0.808 78 L CB 0.686 42.659 42.059 -0.143 0.000 1.149 78 L HN -0.023 nan 8.230 nan 0.000 0.442 79 P HA 0.082 nan 4.420 nan 0.000 0.269 79 P C -2.231 175.017 177.300 -0.088 0.000 1.215 79 P CA -1.358 61.698 63.100 -0.073 0.000 0.780 79 P CB 0.037 31.702 31.700 -0.058 0.000 0.898 80 P HA -0.154 nan 4.420 nan 0.000 0.222 80 P C 1.191 178.438 177.300 -0.089 0.000 1.147 80 P CA 1.377 64.423 63.100 -0.091 0.000 0.790 80 P CB -0.089 31.565 31.700 -0.076 0.000 0.780 81 E N 0.385 120.537 120.200 -0.079 0.000 2.409 81 E HA -0.084 4.265 4.350 -0.002 0.000 0.198 81 E C 0.716 177.263 176.600 -0.088 0.000 1.024 81 E CA 0.378 56.731 56.400 -0.078 0.000 0.861 81 E CB -0.607 29.050 29.700 -0.072 0.000 0.788 81 E HN 0.330 nan 8.360 nan 0.000 0.521 82 I N 2.701 123.216 120.570 -0.092 0.000 2.325 82 I HA 0.080 4.249 4.170 -0.002 0.000 0.291 82 I C 0.031 176.075 176.117 -0.122 0.000 1.019 82 I CA -0.422 60.819 61.300 -0.097 0.000 1.302 82 I CB 1.354 39.309 38.000 -0.075 0.000 1.401 82 I HN -0.200 nan 8.210 nan 0.000 0.485 83 T N 6.021 120.495 114.554 -0.134 0.000 2.869 83 T HA 0.339 4.688 4.350 -0.002 0.000 0.295 83 T C -0.020 174.567 174.700 -0.188 0.000 0.987 83 T CA -0.329 61.656 62.100 -0.192 0.000 1.109 83 T CB 1.355 70.100 68.868 -0.205 0.000 0.932 83 T HN 0.221 nan 8.240 nan 0.000 0.518 84 V N 3.935 123.693 119.914 -0.260 0.000 2.487 84 V HA 0.461 4.580 4.120 -0.002 0.000 0.298 84 V C -1.177 174.838 176.094 -0.133 0.000 1.028 84 V CA -0.908 61.307 62.300 -0.142 0.000 0.860 84 V CB 1.073 32.745 31.823 -0.251 0.000 0.991 84 V HN 0.793 nan 8.190 nan 0.000 0.427 85 Y N 1.515 121.946 120.300 0.218 0.000 2.429 85 Y HA 0.457 5.006 4.550 -0.002 0.000 0.342 85 Y C 0.412 176.464 175.900 0.255 0.000 1.004 85 Y CA -0.800 57.447 58.100 0.245 0.000 1.075 85 Y CB 1.542 40.147 38.460 0.241 0.000 1.214 85 Y HN 0.645 nan 8.280 nan 0.000 0.455 86 E N 3.733 124.119 120.200 0.309 0.000 2.360 86 E HA 0.376 4.725 4.350 -0.002 0.000 0.269 86 E C -1.131 175.575 176.600 0.177 0.000 1.022 86 E CA -0.210 56.304 56.400 0.190 0.000 0.887 86 E CB 0.601 30.282 29.700 -0.032 0.000 0.990 86 E HN 0.725 nan 8.360 nan 0.000 0.426 87 M N 3.281 122.974 119.600 0.155 0.000 2.296 87 M HA 0.190 4.669 4.480 -0.002 0.000 0.268 87 M C -1.339 175.017 176.300 0.094 0.000 1.048 87 M CA -0.285 55.080 55.300 0.108 0.000 0.966 87 M CB 1.810 34.476 32.600 0.110 0.000 1.912 87 M HN 0.394 nan 8.290 nan 0.000 0.484 88 S N 3.358 119.095 115.700 0.062 0.000 2.573 88 S HA 0.472 4.941 4.470 -0.002 0.000 0.277 88 S C -0.528 174.113 174.600 0.067 0.000 1.346 88 S CA -0.115 58.120 58.200 0.059 0.000 1.034 88 S CB 0.280 63.502 63.200 0.035 0.000 0.879 88 S HN 0.800 nan 8.310 nan 0.000 0.528 89 N N 0.183 118.929 118.700 0.076 0.000 2.961 89 N HA 0.330 5.069 4.740 -0.002 0.000 0.245 89 N C -0.547 175.019 175.510 0.093 0.000 1.404 89 N CA -0.846 52.262 53.050 0.097 0.000 0.880 89 N CB 0.533 39.088 38.487 0.113 0.000 1.461 89 N HN 0.289 nan 8.380 nan 0.000 0.510 90 N N -0.778 118.001 118.700 0.131 0.000 2.482 90 N HA 0.095 4.834 4.740 -0.002 0.000 0.179 90 N C -0.847 174.641 175.510 -0.036 0.000 1.039 90 N CA 0.758 53.837 53.050 0.049 0.000 0.884 90 N CB 0.098 38.668 38.487 0.138 0.000 1.113 90 N HN 0.684 nan 8.380 nan 0.000 0.440 91 D N -1.335 119.182 120.400 0.195 0.000 2.759 91 D HA 0.474 5.113 4.640 -0.002 0.000 0.321 91 D C -1.453 175.052 176.300 0.343 0.000 1.267 91 D CA -0.594 53.598 54.000 0.320 0.000 0.933 91 D CB 1.353 42.480 40.800 0.544 0.000 1.431 91 D HN -0.054 nan 8.370 nan 0.000 0.504 92 A N 0.807 123.724 122.820 0.162 0.000 3.213 92 A HA 0.414 4.733 4.320 -0.002 0.000 0.308 92 A C -1.173 176.304 177.584 -0.179 0.000 1.177 92 A CA -0.542 51.465 52.037 -0.050 0.000 1.010 92 A CB -0.638 18.205 19.000 -0.261 0.000 1.092 92 A HN 0.334 nan 8.150 nan 0.000 0.583 93 W N 0.157 121.709 121.300 0.420 0.000 2.165 93 W HA 0.363 5.022 4.660 -0.002 0.000 0.288 93 W C 0.792 177.452 176.519 0.235 0.000 0.900 93 W CA -0.459 57.130 57.345 0.407 0.000 1.914 93 W CB 0.861 30.702 29.460 0.634 0.000 2.091 93 W HN 0.133 nan 8.180 nan 0.000 0.399 94 V N 1.899 121.985 119.914 0.286 0.000 3.141 94 V HA -0.219 3.900 4.120 -0.002 0.000 0.265 94 V C 2.534 178.704 176.094 0.127 0.000 1.126 94 V CA 1.739 64.134 62.300 0.159 0.000 1.141 94 V CB -0.117 31.804 31.823 0.163 0.000 0.743 94 V HN 0.373 nan 8.190 nan 0.000 0.492 95 R N 0.826 121.427 120.500 0.167 0.000 2.127 95 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 95 R C 1.539 177.894 176.300 0.091 0.000 1.134 95 R CA 2.377 58.520 56.100 0.072 0.000 0.975 95 R CB -0.448 29.878 30.300 0.042 0.000 0.865 95 R HN 0.533 nan 8.270 nan 0.000 0.447 96 D N -1.955 118.561 120.400 0.192 0.000 2.431 96 D HA 0.036 4.675 4.640 -0.002 0.000 0.227 96 D C 1.343 177.585 176.300 -0.096 0.000 1.030 96 D CA 1.115 55.230 54.000 0.192 0.000 0.897 96 D CB 0.122 41.269 40.800 0.579 0.000 1.058 96 D HN 0.459 nan 8.370 nan 0.000 0.500 97 C N -0.143 118.939 119.300 -0.364 0.000 2.906 97 C HA 0.654 5.113 4.460 -0.002 0.000 0.274 97 C C 1.409 176.247 174.990 -0.253 0.000 1.257 97 C CA -0.539 58.087 59.018 -0.653 0.000 1.695 97 C CB -0.618 26.415 27.740 -1.178 0.000 1.958 97 C HN 0.045 nan 8.230 nan 0.000 0.619 98 G N 2.075 110.803 108.800 -0.121 0.000 2.651 98 G HA2 0.516 4.475 3.960 -0.002 0.000 0.260 98 G HA3 0.516 4.475 3.960 -0.002 0.000 0.260 98 G C -2.569 172.245 174.900 -0.143 0.000 1.216 98 G CA -0.623 44.401 45.100 -0.126 0.000 0.913 98 G HN 0.378 nan 8.290 nan 0.000 0.535 99 P HA 0.245 nan 4.420 nan 0.000 0.278 99 P C -0.612 176.450 177.300 -0.397 0.000 1.238 99 P CA -0.370 62.451 63.100 -0.465 0.000 0.794 99 P CB 1.437 32.633 31.700 -0.841 0.000 0.955 100 S N 2.348 117.916 115.700 -0.221 0.000 2.410 100 S HA 0.372 4.841 4.470 -0.002 0.000 0.304 100 S C -0.111 174.440 174.600 -0.082 0.000 1.095 100 S CA -0.291 57.934 58.200 0.042 0.000 1.089 100 S CB -0.716 62.794 63.200 0.516 0.000 0.968 100 S HN 0.234 nan 8.310 nan 0.000 0.480 101 F N 2.678 122.698 119.950 0.117 0.000 2.429 101 F HA 0.404 4.930 4.527 -0.002 0.000 0.348 101 F C 0.729 176.606 175.800 0.127 0.000 1.109 101 F CA -0.486 57.573 58.000 0.097 0.000 1.232 101 F CB 0.801 39.863 39.000 0.104 0.000 1.157 101 F HN 0.311 nan 8.300 nan 0.000 0.564 102 V N 2.726 122.848 119.914 0.346 0.000 2.823 102 V HA 0.808 4.927 4.120 -0.002 0.000 0.312 102 V C -0.600 175.748 176.094 0.422 0.000 1.072 102 V CA -1.058 61.427 62.300 0.309 0.000 0.937 102 V CB 1.796 33.760 31.823 0.234 0.000 1.013 102 V HN 0.709 nan 8.190 nan 0.000 0.430 103 I N 1.028 121.804 120.570 0.343 0.000 2.934 103 I HA 0.792 4.961 4.170 -0.002 0.000 0.306 103 I C -0.595 175.515 176.117 -0.011 0.000 1.110 103 I CA -0.747 60.711 61.300 0.263 0.000 1.019 103 I CB 2.389 40.462 38.000 0.123 0.000 1.227 103 I HN 0.862 nan 8.210 nan 0.000 0.434 104 N N 1.394 119.885 118.700 -0.348 0.000 2.725 104 N HA 0.333 5.072 4.740 -0.002 0.000 0.312 104 N C 0.236 175.596 175.510 -0.250 0.000 1.295 104 N CA 0.085 52.811 53.050 -0.539 0.000 0.914 104 N CB -0.104 37.724 38.487 -1.099 0.000 1.177 104 N HN 0.706 nan 8.380 nan 0.000 0.601 105 D N -4.166 116.104 120.400 -0.217 0.000 2.336 105 D HA 0.131 4.770 4.640 -0.002 0.000 0.229 105 D C 0.851 177.097 176.300 -0.091 0.000 1.061 105 D CA 1.107 55.036 54.000 -0.118 0.000 0.875 105 D CB -1.234 39.509 40.800 -0.094 0.000 0.904 105 D HN 0.905 nan 8.370 nan 0.000 0.525 106 H N -2.649 116.356 119.070 -0.108 0.000 2.904 106 H HA 0.623 5.179 4.556 -0.002 0.000 0.242 106 H C 1.694 176.998 175.328 -0.040 0.000 1.193 106 H CA 0.590 56.597 56.048 -0.068 0.000 0.946 106 H CB -0.027 29.691 29.762 -0.073 0.000 2.135 106 H HN 1.098 nan 8.280 nan 0.000 0.652 107 G N 0.423 109.205 108.800 -0.031 0.000 2.141 107 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.242 107 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.242 107 G C -0.085 174.838 174.900 0.037 0.000 0.982 107 G CA 0.337 45.439 45.100 0.004 0.000 0.662 107 G HN 0.766 nan 8.290 nan 0.000 0.527 108 E N -0.713 119.516 120.200 0.048 0.000 2.222 108 E HA 0.793 5.142 4.350 -0.002 0.000 0.267 108 E C -0.300 176.478 176.600 0.296 0.000 0.963 108 E CA -0.877 55.628 56.400 0.176 0.000 0.837 108 E CB 2.586 32.447 29.700 0.269 0.000 1.183 108 E HN 0.341 nan 8.360 nan 0.000 0.403 109 I N 0.719 121.499 120.570 0.349 0.000 2.722 109 I HA 0.462 4.631 4.170 -0.002 0.000 0.295 109 I C -1.333 174.948 176.117 0.273 0.000 1.161 109 I CA -0.525 60.985 61.300 0.350 0.000 1.032 109 I CB 1.447 39.548 38.000 0.170 0.000 1.244 109 I HN 0.485 nan 8.210 nan 0.000 0.421 110 R N 3.533 124.168 120.500 0.224 0.000 2.888 110 R HA 0.731 5.070 4.340 -0.002 0.000 0.264 110 R C -0.784 175.627 176.300 0.186 0.000 1.045 110 R CA -1.014 55.116 56.100 0.049 0.000 0.962 110 R CB 2.094 32.212 30.300 -0.304 0.000 1.210 110 R HN 0.736 nan 8.270 nan 0.000 0.479 111 G N 0.227 109.052 108.800 0.041 0.000 2.452 111 G HA2 0.504 4.463 3.960 -0.002 0.000 0.324 111 G HA3 0.504 4.463 3.960 -0.002 0.000 0.324 111 G C -1.095 173.718 174.900 -0.145 0.000 1.214 111 G CA -0.408 44.601 45.100 -0.152 0.000 0.947 111 G HN 0.246 nan 8.290 nan 0.000 0.478 112 V N 1.971 121.705 119.914 -0.301 0.000 2.383 112 V HA 0.279 4.398 4.120 -0.002 0.000 0.275 112 V C -0.607 175.063 176.094 -0.707 0.000 1.036 112 V CA -0.620 61.369 62.300 -0.520 0.000 0.889 112 V CB 1.565 32.875 31.823 -0.854 0.000 0.985 112 V HN 0.736 nan 8.190 nan 0.000 0.459 113 D N 5.064 125.146 120.400 -0.530 0.000 2.485 113 D HA 0.258 4.897 4.640 -0.002 0.000 0.229 113 D C -0.425 175.716 176.300 -0.265 0.000 1.101 113 D CA -0.451 53.339 54.000 -0.350 0.000 0.906 113 D CB 0.454 41.134 40.800 -0.200 0.000 1.019 113 D HN 0.410 nan 8.370 nan 0.000 0.516 114 W N 1.791 123.073 121.300 -0.031 0.000 2.129 114 W HA 0.261 4.920 4.660 -0.001 0.000 0.349 114 W C 1.108 177.616 176.519 -0.019 0.000 1.279 114 W CA -0.746 56.583 57.345 -0.026 0.000 1.306 114 W CB 0.366 29.815 29.460 -0.018 0.000 1.140 114 W HN 0.088 nan 8.180 nan 0.000 0.613 115 T N 2.848 117.532 114.554 0.217 0.000 2.834 115 T HA 0.100 4.449 4.350 -0.002 0.000 0.298 115 T C -0.875 173.875 174.700 0.082 0.000 0.966 115 T CA -0.139 62.032 62.100 0.119 0.000 1.141 115 T CB -0.173 68.729 68.868 0.057 0.000 0.905 115 T HN 0.185 nan 8.240 nan 0.000 0.535 116 F N 4.403 124.304 119.950 -0.083 0.000 2.422 116 F HA 0.486 5.012 4.527 -0.001 0.000 0.333 116 F C 0.687 176.200 175.800 -0.479 0.000 1.095 116 F CA -1.285 56.558 58.000 -0.262 0.000 1.038 116 F CB 1.064 39.951 39.000 -0.188 0.000 1.156 116 F HN 0.571 nan 8.300 nan 0.000 0.483 117 N N 3.817 121.535 118.700 -1.635 0.000 2.387 117 N HA 0.203 4.942 4.740 -0.002 0.000 0.259 117 N C -0.289 173.781 175.510 -2.399 0.000 1.369 117 N CA 0.225 51.989 53.050 -2.144 0.000 0.867 117 N CB 0.189 37.932 38.487 -1.239 0.000 1.341 117 N HN 0.936 nan 8.380 nan 0.000 0.495 118 A N 0.200 121.385 122.820 -2.724 0.000 2.791 118 A HA -0.160 4.159 4.320 -0.002 0.000 0.292 118 A C 0.423 177.474 177.584 -0.888 0.000 1.487 118 A CA 0.552 51.537 52.037 -1.754 0.000 0.760 118 A CB -2.664 15.712 19.000 -1.040 0.000 1.031 118 A HN 0.604 nan 8.150 nan 0.000 0.503 119 W N -3.266 117.522 121.300 -0.853 0.000 5.324 119 W HA -0.110 4.549 4.660 -0.002 0.000 0.404 119 W C 1.190 177.432 176.519 -0.462 0.000 1.566 119 W CA 1.030 58.061 57.345 -0.525 0.000 0.927 119 W CB -2.119 27.080 29.460 -0.435 0.000 2.757 119 W HN 2.451 nan 8.180 nan 0.000 1.382 120 G N -1.881 106.676 108.800 -0.405 0.000 2.273 120 G HA2 0.274 4.233 3.960 -0.002 0.000 0.162 120 G HA3 0.274 4.233 3.960 -0.002 0.000 0.162 120 G C 0.970 175.675 174.900 -0.324 0.000 1.006 120 G CA 0.559 45.486 45.100 -0.289 0.000 0.704 120 G HN 1.571 nan 8.290 nan 0.000 0.487 121 G N 0.208 108.658 108.800 -0.583 0.000 2.596 121 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.295 121 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.295 121 G C 1.063 175.941 174.900 -0.037 0.000 1.240 121 G CA 0.618 45.397 45.100 -0.536 0.000 0.985 121 G HN 1.163 nan 8.290 nan 0.000 0.555 122 L N 0.864 122.165 121.223 0.129 0.000 2.599 122 L HA 0.113 4.452 4.340 -0.002 0.000 0.230 122 L C 2.758 179.630 176.870 0.004 0.000 1.141 122 L CA 0.206 55.098 54.840 0.086 0.000 0.877 122 L CB -0.200 41.893 42.059 0.056 0.000 1.009 122 L HN 0.355 nan 8.230 nan 0.000 0.447 123 V N 0.587 120.486 119.914 -0.025 0.000 2.283 123 V HA -0.133 3.986 4.120 -0.002 0.000 0.239 123 V C 1.087 177.157 176.094 -0.041 0.000 1.035 123 V CA 2.041 64.319 62.300 -0.037 0.000 1.018 123 V CB -0.127 31.667 31.823 -0.049 0.000 0.658 123 V HN 0.649 nan 8.190 nan 0.000 0.459 124 D N -1.331 119.031 120.400 -0.063 0.000 2.740 124 D HA 0.193 4.832 4.640 -0.002 0.000 0.305 124 D C 0.551 176.804 176.300 -0.079 0.000 1.583 124 D CA 0.273 54.238 54.000 -0.059 0.000 0.790 124 D CB -0.576 40.190 40.800 -0.057 0.000 1.187 124 D HN 0.271 nan 8.370 nan 0.000 0.447 125 G N 0.201 108.939 108.800 -0.103 0.000 2.684 125 G HA2 0.349 4.308 3.960 -0.002 0.000 0.255 125 G HA3 0.349 4.308 3.960 -0.002 0.000 0.255 125 G C 0.790 175.651 174.900 -0.065 0.000 1.219 125 G CA -0.565 44.446 45.100 -0.148 0.000 0.901 125 G HN 0.211 nan 8.290 nan 0.000 0.548 126 L N -0.524 120.640 121.223 -0.099 0.000 2.554 126 L HA 0.276 4.615 4.340 -0.002 0.000 0.225 126 L C 0.012 176.952 176.870 0.117 0.000 1.104 126 L CA 0.083 54.897 54.840 -0.043 0.000 0.866 126 L CB -0.465 41.542 42.059 -0.086 0.000 1.047 126 L HN 0.698 nan 8.230 nan 0.000 0.468 127 Y N -3.593 116.867 120.300 0.267 0.000 2.741 127 Y HA 0.583 5.132 4.550 -0.002 0.000 0.339 127 Y C -1.591 174.594 175.900 0.474 0.000 1.226 127 Y CA -2.372 55.903 58.100 0.291 0.000 1.072 127 Y CB 0.851 39.465 38.460 0.256 0.000 1.331 127 Y HN -0.170 nan 8.280 nan 0.000 0.453 128 F N 3.454 123.679 119.950 0.459 0.000 2.574 128 F HA 0.861 5.387 4.527 -0.001 0.000 0.313 128 F C -2.886 173.008 175.800 0.158 0.000 1.130 128 F CA -1.894 56.282 58.000 0.292 0.000 0.936 128 F CB 1.956 41.039 39.000 0.137 0.000 1.219 128 F HN 0.609 nan 8.300 nan 0.000 0.445 129 P HA 0.408 nan 4.420 nan 0.000 0.287 129 P C -1.239 175.980 177.300 -0.135 0.000 1.296 129 P CA -0.303 62.143 63.100 -1.091 0.000 0.811 129 P CB 1.344 32.275 31.700 -1.282 0.000 1.211 130 W N -0.857 120.436 121.300 -0.011 0.000 2.190 130 W HA 0.252 4.911 4.660 -0.002 0.000 0.337 130 W C 0.648 177.251 176.519 0.140 0.000 0.911 130 W CA -0.261 57.212 57.345 0.215 0.000 1.925 130 W CB -0.854 28.726 29.460 0.200 0.000 1.134 130 W HN 0.169 nan 8.180 nan 0.000 0.536 131 D N 0.566 120.896 120.400 -0.116 0.000 2.144 131 D HA -0.242 4.397 4.640 -0.002 0.000 0.199 131 D C 1.454 177.788 176.300 0.057 0.000 0.984 131 D CA 1.425 55.391 54.000 -0.058 0.000 0.834 131 D CB -0.362 40.333 40.800 -0.175 0.000 0.955 131 D HN 0.218 nan 8.370 nan 0.000 0.465 132 Q N 0.652 120.489 119.800 0.062 0.000 2.096 132 Q HA -0.070 4.269 4.340 -0.002 0.000 0.197 132 Q C 1.795 177.858 176.000 0.105 0.000 0.964 132 Q CA 0.908 56.751 55.803 0.067 0.000 0.838 132 Q CB -0.409 28.357 28.738 0.048 0.000 0.906 132 Q HN 0.390 nan 8.270 nan 0.000 0.444 133 D N 1.251 121.765 120.400 0.189 0.000 2.133 133 D HA -0.179 4.460 4.640 -0.002 0.000 0.195 133 D C 1.377 177.717 176.300 0.066 0.000 0.997 133 D CA 1.406 55.488 54.000 0.137 0.000 0.840 133 D CB -0.220 40.757 40.800 0.295 0.000 0.947 133 D HN 0.237 nan 8.370 nan 0.000 0.452 134 D N -0.514 120.026 120.400 0.234 0.000 2.350 134 D HA -0.035 4.604 4.640 -0.002 0.000 0.216 134 D C 1.787 178.133 176.300 0.078 0.000 0.968 134 D CA 0.282 54.411 54.000 0.215 0.000 0.894 134 D CB 0.010 41.013 40.800 0.339 0.000 0.909 134 D HN 0.194 nan 8.370 nan 0.000 0.520 135 L N -0.968 120.280 121.223 0.042 0.000 2.554 135 L HA 0.076 4.415 4.340 -0.002 0.000 0.225 135 L C 2.144 178.985 176.870 -0.049 0.000 1.104 135 L CA -0.095 54.743 54.840 -0.005 0.000 0.866 135 L CB 0.278 42.337 42.059 -0.000 0.000 1.047 135 L HN -0.081 nan 8.230 nan 0.000 0.468 136 V N 0.798 120.676 119.914 -0.059 0.000 2.324 136 V HA -0.352 3.767 4.120 -0.002 0.000 0.250 136 V C 2.829 178.819 176.094 -0.172 0.000 1.060 136 V CA 2.099 64.337 62.300 -0.104 0.000 1.042 136 V CB -0.822 30.946 31.823 -0.093 0.000 0.650 136 V HN 0.523 nan 8.190 nan 0.000 0.450 137 A N -0.758 121.960 122.820 -0.170 0.000 1.877 137 A HA -0.331 3.988 4.320 -0.002 0.000 0.216 137 A C 2.277 179.724 177.584 -0.229 0.000 1.186 137 A CA 2.254 54.152 52.037 -0.231 0.000 0.620 137 A CB -0.599 18.280 19.000 -0.202 0.000 0.822 137 A HN 0.613 nan 8.150 nan 0.000 0.443 138 Q N -0.276 119.429 119.800 -0.159 0.000 2.084 138 Q HA -0.203 4.137 4.340 -0.002 0.000 0.202 138 Q C 1.963 177.879 176.000 -0.139 0.000 0.978 138 Q CA 1.872 57.593 55.803 -0.137 0.000 0.844 138 Q CB -0.127 28.555 28.738 -0.094 0.000 0.898 138 Q HN 0.689 nan 8.270 nan 0.000 0.426 139 K N 0.114 120.430 120.400 -0.140 0.000 2.057 139 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 139 K C 2.073 178.538 176.600 -0.223 0.000 1.049 139 K CA 1.391 57.594 56.287 -0.140 0.000 0.931 139 K CB -0.080 32.355 32.500 -0.108 0.000 0.714 139 K HN 0.280 nan 8.250 nan 0.000 0.440 140 I N 0.805 121.171 120.570 -0.341 0.000 2.226 140 I HA -0.346 3.823 4.170 -0.002 0.000 0.245 140 I C 2.378 178.308 176.117 -0.312 0.000 1.100 140 I CA 0.916 61.873 61.300 -0.570 0.000 1.374 140 I CB -0.376 37.100 38.000 -0.874 0.000 1.057 140 I HN 0.261 nan 8.210 nan 0.000 0.413 141 C N 0.539 119.722 119.300 -0.195 0.000 2.413 141 C HA -0.145 4.314 4.460 -0.002 0.000 0.276 141 C C 2.747 177.733 174.990 -0.007 0.000 1.248 141 C CA 0.677 59.670 59.018 -0.040 0.000 1.742 141 C CB -0.979 26.712 27.740 -0.083 0.000 2.017 141 C HN 0.485 nan 8.230 nan 0.000 0.481 142 E N 0.749 120.918 120.200 -0.051 0.000 2.058 142 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 142 E C 1.981 178.624 176.600 0.072 0.000 0.997 142 E CA 1.230 57.621 56.400 -0.015 0.000 0.801 142 E CB -0.482 29.191 29.700 -0.044 0.000 0.746 142 E HN 0.656 nan 8.360 nan 0.000 0.450 143 I N 1.453 122.035 120.570 0.020 0.000 2.185 143 I HA -0.270 3.899 4.170 -0.002 0.000 0.246 143 I C 1.985 178.219 176.117 0.196 0.000 1.088 143 I CA 1.316 62.666 61.300 0.083 0.000 1.347 143 I CB -0.191 37.745 38.000 -0.108 0.000 1.041 143 I HN 0.005 nan 8.210 nan 0.000 0.415 144 E N -0.545 119.752 120.200 0.160 0.000 2.502 144 E HA -0.082 4.267 4.350 -0.002 0.000 0.194 144 E C -0.099 176.623 176.600 0.205 0.000 1.062 144 E CA 0.188 56.685 56.400 0.161 0.000 0.867 144 E CB -0.185 29.610 29.700 0.160 0.000 0.888 144 E HN 0.449 nan 8.360 nan 0.000 0.510 145 H N -1.381 117.715 119.070 0.044 0.000 2.791 145 H HA -0.149 4.406 4.556 -0.002 0.000 0.302 145 H C -0.128 175.216 175.328 0.027 0.000 1.198 145 H CA 0.639 56.704 56.048 0.028 0.000 1.145 145 H CB -2.388 27.394 29.762 0.033 0.000 1.385 145 H HN 0.072 nan 8.280 nan 0.000 0.409 146 V N -0.344 119.655 119.914 0.142 0.000 2.435 146 V HA 0.463 4.582 4.120 -0.002 0.000 0.290 146 V C 0.289 176.391 176.094 0.014 0.000 1.030 146 V CA -0.884 61.478 62.300 0.103 0.000 0.881 146 V CB 1.746 33.683 31.823 0.190 0.000 0.983 146 V HN 0.179 nan 8.190 nan 0.000 0.445 147 D N 4.389 124.764 120.400 -0.042 0.000 2.362 147 D HA 0.479 5.118 4.640 -0.002 0.000 0.242 147 D C 0.181 176.360 176.300 -0.202 0.000 1.132 147 D CA 0.439 54.354 54.000 -0.142 0.000 0.907 147 D CB 1.589 42.274 40.800 -0.192 0.000 1.195 147 D HN 0.978 nan 8.370 nan 0.000 0.429 148 S N 0.167 115.712 115.700 -0.258 0.000 2.569 148 S HA 0.555 5.024 4.470 -0.002 0.000 0.280 148 S C -1.198 173.207 174.600 -0.325 0.000 1.111 148 S CA -0.965 57.090 58.200 -0.242 0.000 0.887 148 S CB 0.836 63.932 63.200 -0.173 0.000 1.095 148 S HN 0.274 nan 8.310 nan 0.000 0.476 149 Y N 0.705 120.907 120.300 -0.163 0.000 2.326 149 Y HA 0.658 5.207 4.550 -0.002 0.000 0.337 149 Y C 0.535 176.347 175.900 -0.148 0.000 1.023 149 Y CA -0.670 57.374 58.100 -0.094 0.000 1.143 149 Y CB 1.107 39.580 38.460 0.021 0.000 1.183 149 Y HN 0.745 nan 8.280 nan 0.000 0.485 150 R N 1.597 122.112 120.500 0.025 0.000 2.294 150 R HA 0.353 4.692 4.340 -0.002 0.000 0.319 150 R C -0.533 175.750 176.300 -0.029 0.000 0.984 150 R CA -0.539 55.540 56.100 -0.035 0.000 0.861 150 R CB 0.583 30.870 30.300 -0.023 0.000 1.104 150 R HN 0.707 nan 8.270 nan 0.000 0.451 151 T N 1.490 115.992 114.554 -0.087 0.000 3.162 151 T HA 0.236 4.585 4.350 -0.002 0.000 0.316 151 T C -0.464 174.281 174.700 0.074 0.000 1.182 151 T CA -0.942 61.107 62.100 -0.085 0.000 1.015 151 T CB -0.157 68.647 68.868 -0.106 0.000 1.089 151 T HN 0.463 nan 8.240 nan 0.000 0.646 152 D N 3.641 124.080 120.400 0.064 0.000 2.493 152 D HA 0.055 4.694 4.640 -0.002 0.000 0.240 152 D C 0.779 177.149 176.300 0.117 0.000 1.142 152 D CA 0.723 54.772 54.000 0.081 0.000 0.872 152 D CB 0.323 41.162 40.800 0.066 0.000 1.173 152 D HN 0.596 nan 8.370 nan 0.000 0.467 153 D N 0.612 121.079 120.400 0.112 0.000 3.039 153 D HA -0.282 4.357 4.640 -0.002 0.000 0.222 153 D C -0.198 176.215 176.300 0.188 0.000 1.179 153 D CA 0.774 54.845 54.000 0.118 0.000 0.880 153 D CB -1.541 39.319 40.800 0.100 0.000 1.115 153 D HN 0.411 nan 8.370 nan 0.000 0.416 154 F N 0.815 120.776 119.950 0.018 0.000 2.499 154 F HA 0.416 4.942 4.527 -0.002 0.000 0.333 154 F C -0.324 175.493 175.800 0.029 0.000 1.138 154 F CA -0.846 57.164 58.000 0.016 0.000 0.945 154 F CB 1.190 40.196 39.000 0.010 0.000 1.181 154 F HN -0.285 nan 8.300 nan 0.000 0.435 155 V N 7.161 126.739 119.914 -0.560 0.000 2.465 155 V HA 0.529 4.649 4.120 -0.002 0.000 0.279 155 V C -0.581 175.026 176.094 -0.811 0.000 1.045 155 V CA -0.364 61.628 62.300 -0.513 0.000 0.938 155 V CB 1.229 32.817 31.823 -0.393 0.000 0.986 155 V HN 0.679 nan 8.190 nan 0.000 0.467 156 L N 4.658 125.563 121.223 -0.530 0.000 2.582 156 L HA 0.650 4.989 4.340 -0.002 0.000 0.257 156 L C -1.185 175.460 176.870 -0.374 0.000 0.974 156 L CA -0.255 54.219 54.840 -0.610 0.000 0.851 156 L CB 2.667 44.097 42.059 -1.049 0.000 1.424 156 L HN 0.681 nan 8.230 nan 0.000 0.412 157 E N 0.836 120.856 120.200 -0.301 0.000 2.238 157 E HA 0.568 4.917 4.350 -0.002 0.000 0.267 157 E C 0.645 177.072 176.600 -0.288 0.000 0.887 157 E CA -0.016 56.308 56.400 -0.128 0.000 0.769 157 E CB 1.715 31.478 29.700 0.106 0.000 1.187 157 E HN 0.690 nan 8.360 nan 0.000 0.416 158 G N 1.798 110.487 108.800 -0.186 0.000 2.485 158 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.221 158 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.221 158 G C 1.206 175.634 174.900 -0.786 0.000 1.115 158 G CA 0.750 45.565 45.100 -0.475 0.000 0.751 158 G HN 0.622 nan 8.290 nan 0.000 0.567 159 G N 0.356 108.865 108.800 -0.484 0.000 2.744 159 G HA2 0.035 3.994 3.960 -0.002 0.000 0.211 159 G HA3 0.035 3.994 3.960 -0.002 0.000 0.211 159 G C 1.880 176.198 174.900 -0.970 0.000 1.143 159 G CA 1.272 46.067 45.100 -0.508 0.000 0.788 159 G HN 0.665 nan 8.290 nan 0.000 0.534 160 S N -0.267 114.780 115.700 -1.087 0.000 2.593 160 S HA 0.400 4.870 4.470 -0.002 0.000 0.217 160 S C 0.381 174.792 174.600 -0.316 0.000 0.966 160 S CA -0.441 57.318 58.200 -0.734 0.000 0.914 160 S CB -0.353 62.594 63.200 -0.421 0.000 0.776 160 S HN 0.484 nan 8.310 nan 0.000 0.523 161 F N -0.977 118.755 119.950 -0.362 0.000 2.662 161 F HA 0.776 5.302 4.527 -0.002 0.000 0.312 161 F C -0.893 174.774 175.800 -0.223 0.000 1.113 161 F CA -1.364 56.495 58.000 -0.235 0.000 0.951 161 F CB 0.768 39.651 39.000 -0.195 0.000 1.344 161 F HN -0.105 nan 8.300 nan 0.000 0.462 162 H N 1.004 120.246 119.070 0.287 0.000 2.771 162 H HA 0.685 5.240 4.556 -0.002 0.000 0.361 162 H C -1.101 174.535 175.328 0.514 0.000 1.108 162 H CA -0.746 55.494 56.048 0.319 0.000 1.201 162 H CB 2.327 32.211 29.762 0.202 0.000 1.681 162 H HN 0.820 nan 8.280 nan 0.000 0.534 163 V N 0.349 120.610 119.914 0.578 0.000 2.815 163 V HA 0.368 4.488 4.120 -0.002 0.000 0.314 163 V C 0.621 176.664 176.094 -0.084 0.000 1.064 163 V CA -0.821 61.628 62.300 0.248 0.000 0.952 163 V CB 2.175 34.111 31.823 0.189 0.000 1.020 163 V HN 0.798 nan 8.190 nan 0.000 0.439 164 D N 0.498 120.575 120.400 -0.539 0.000 2.379 164 D HA 0.224 4.863 4.640 -0.002 0.000 0.208 164 D C 1.401 177.644 176.300 -0.096 0.000 1.065 164 D CA 0.680 54.367 54.000 -0.522 0.000 0.848 164 D CB 0.430 40.613 40.800 -1.029 0.000 0.949 164 D HN 1.655 nan 8.370 nan 0.000 0.509 165 G N 0.506 109.241 108.800 -0.110 0.000 2.184 165 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.264 165 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.264 165 G C 0.520 175.407 174.900 -0.022 0.000 0.975 165 G CA 0.388 45.459 45.100 -0.049 0.000 0.642 165 G HN 0.475 nan 8.290 nan 0.000 0.536 166 Q N -1.076 118.696 119.800 -0.048 0.000 2.144 166 Q HA 0.464 4.803 4.340 -0.002 0.000 0.305 166 Q C 1.293 177.268 176.000 -0.042 0.000 0.876 166 Q CA 0.273 56.057 55.803 -0.031 0.000 1.130 166 Q CB 0.976 29.704 28.738 -0.017 0.000 1.267 166 Q HN 1.391 nan 8.270 nan 0.000 0.433 167 G N 0.485 109.258 108.800 -0.045 0.000 2.176 167 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.232 167 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.232 167 G C 0.204 175.086 174.900 -0.031 0.000 0.986 167 G CA 0.129 45.210 45.100 -0.032 0.000 0.643 167 G HN 0.294 nan 8.290 nan 0.000 0.522 168 T N -0.176 114.345 114.554 -0.055 0.000 2.863 168 T HA 0.695 5.044 4.350 -0.002 0.000 0.285 168 T C -0.633 174.078 174.700 0.018 0.000 1.009 168 T CA -0.124 61.968 62.100 -0.015 0.000 0.989 168 T CB 2.892 71.769 68.868 0.014 0.000 1.004 168 T HN 1.023 nan 8.240 nan 0.000 0.455 169 V N 3.330 123.285 119.914 0.068 0.000 2.735 169 V HA 0.808 4.927 4.120 -0.002 0.000 0.310 169 V C -1.603 174.571 176.094 0.133 0.000 1.061 169 V CA -1.011 61.365 62.300 0.127 0.000 0.913 169 V CB 1.900 33.709 31.823 -0.023 0.000 1.005 169 V HN 0.776 nan 8.190 nan 0.000 0.428 170 L N 5.714 127.078 121.223 0.236 0.000 2.341 170 L HA 0.923 5.262 4.340 -0.002 0.000 0.278 170 L C -0.242 176.632 176.870 0.008 0.000 1.005 170 L CA 0.791 55.682 54.840 0.084 0.000 0.818 170 L CB 1.892 43.982 42.059 0.052 0.000 1.259 170 L HN 0.924 nan 8.230 nan 0.000 0.418 171 T N 1.527 116.007 114.554 -0.122 0.000 2.671 171 T HA 0.728 5.077 4.350 -0.002 0.000 0.300 171 T C -1.203 173.490 174.700 -0.012 0.000 1.238 171 T CA 0.196 62.222 62.100 -0.122 0.000 1.020 171 T CB 1.445 70.142 68.868 -0.285 0.000 1.503 171 T HN 0.825 nan 8.240 nan 0.000 0.497 172 T N -0.360 114.252 114.554 0.096 0.000 2.841 172 T HA 0.541 4.890 4.350 -0.002 0.000 0.283 172 T C 0.724 175.675 174.700 0.418 0.000 1.000 172 T CA -0.664 61.574 62.100 0.228 0.000 0.977 172 T CB 1.753 70.699 68.868 0.129 0.000 0.979 172 T HN 0.641 nan 8.240 nan 0.000 0.446 173 E N 1.285 121.743 120.200 0.429 0.000 2.110 173 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 173 E C 1.892 178.567 176.600 0.124 0.000 0.988 173 E CA 1.007 57.542 56.400 0.224 0.000 0.804 173 E CB -0.145 29.560 29.700 0.009 0.000 0.745 173 E HN 0.761 nan 8.360 nan 0.000 0.458 174 M N 0.514 120.175 119.600 0.102 0.000 2.149 174 M HA -0.214 4.265 4.480 -0.002 0.000 0.261 174 M C 2.380 178.716 176.300 0.060 0.000 1.064 174 M CA 1.509 56.842 55.300 0.055 0.000 1.102 174 M CB -0.162 32.462 32.600 0.039 0.000 1.369 174 M HN 0.313 nan 8.290 nan 0.000 0.408 175 C N 0.424 119.786 119.300 0.103 0.000 2.631 175 C HA 0.013 4.472 4.460 -0.002 0.000 0.283 175 C C 2.528 177.575 174.990 0.095 0.000 1.295 175 C CA 0.417 59.496 59.018 0.102 0.000 1.697 175 C CB -1.042 26.794 27.740 0.160 0.000 2.128 175 C HN 0.651 nan 8.230 nan 0.000 0.503 176 L N 0.881 122.206 121.223 0.169 0.000 2.201 176 L HA -0.016 4.323 4.340 -0.002 0.000 0.212 176 L C 1.962 178.909 176.870 0.127 0.000 1.105 176 L CA 1.148 56.092 54.840 0.173 0.000 0.775 176 L CB -0.536 41.728 42.059 0.343 0.000 0.913 176 L HN 0.435 nan 8.230 nan 0.000 0.440 177 L N -0.458 120.817 121.223 0.087 0.000 2.628 177 L HA 0.099 4.438 4.340 -0.002 0.000 0.229 177 L C 1.273 178.137 176.870 -0.010 0.000 1.137 177 L CA -0.346 54.496 54.840 0.004 0.000 0.909 177 L CB -0.159 41.850 42.059 -0.083 0.000 1.137 177 L HN 0.211 nan 8.230 nan 0.000 0.470 178 S N -1.254 114.445 115.700 -0.003 0.000 2.585 178 S HA 0.010 4.479 4.470 -0.002 0.000 0.273 178 S C 1.070 175.650 174.600 -0.034 0.000 1.339 178 S CA -0.505 57.682 58.200 -0.021 0.000 1.028 178 S CB 1.621 64.807 63.200 -0.023 0.000 0.906 178 S HN 0.303 nan 8.310 nan 0.000 0.528 179 E N 2.108 122.287 120.200 -0.036 0.000 2.118 179 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 179 E C 1.755 178.324 176.600 -0.052 0.000 0.992 179 E CA 1.210 57.587 56.400 -0.037 0.000 0.804 179 E CB -0.827 28.853 29.700 -0.033 0.000 0.741 179 E HN 0.938 nan 8.360 nan 0.000 0.458 180 G N -0.122 108.636 108.800 -0.070 0.000 2.920 180 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.208 180 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.208 180 G C 1.298 176.111 174.900 -0.145 0.000 1.159 180 G CA -0.196 44.842 45.100 -0.105 0.000 0.784 180 G HN -0.013 nan 8.290 nan 0.000 0.535 181 R N 0.550 120.977 120.500 -0.122 0.000 1.864 181 R HA 0.170 4.509 4.340 -0.002 0.000 0.174 181 R C 0.009 176.229 176.300 -0.133 0.000 1.773 181 R CA 0.383 56.385 56.100 -0.162 0.000 1.381 181 R CB -0.890 29.321 30.300 -0.148 0.000 1.066 181 R HN 0.187 nan 8.270 nan 0.000 0.482 182 N N 1.842 120.497 118.700 -0.075 0.000 2.813 182 N HA 0.200 4.939 4.740 -0.002 0.000 0.282 182 N C -2.177 173.345 175.510 0.021 0.000 1.748 182 N CA -0.764 52.280 53.050 -0.009 0.000 0.860 182 N CB 1.611 40.133 38.487 0.060 0.000 1.204 182 N HN 0.107 nan 8.380 nan 0.000 0.490 183 P HA -0.167 nan 4.420 nan 0.000 0.225 183 P C 0.693 178.000 177.300 0.013 0.000 1.148 183 P CA 1.127 64.227 63.100 0.000 0.000 0.779 183 P CB 0.489 32.183 31.700 -0.011 0.000 0.780 184 Q N -0.667 119.149 119.800 0.026 0.000 2.432 184 Q HA 0.136 4.475 4.340 -0.002 0.000 0.205 184 Q C 0.959 176.982 176.000 0.038 0.000 0.945 184 Q CA 0.360 56.180 55.803 0.029 0.000 0.924 184 Q CB 0.106 28.864 28.738 0.034 0.000 1.016 184 Q HN 0.400 nan 8.270 nan 0.000 0.503 185 L N 1.769 123.025 121.223 0.055 0.000 2.312 185 L HA 0.202 4.541 4.340 -0.002 0.000 0.281 185 L C 0.764 177.662 176.870 0.046 0.000 1.070 185 L CA -0.523 54.358 54.840 0.068 0.000 0.805 185 L CB 1.306 43.438 42.059 0.123 0.000 1.174 185 L HN 0.016 nan 8.230 nan 0.000 0.434 186 S N 1.796 117.517 115.700 0.034 0.000 2.608 186 S HA 0.073 4.542 4.470 -0.002 0.000 0.261 186 S C 0.957 175.572 174.600 0.025 0.000 1.314 186 S CA -0.508 57.699 58.200 0.013 0.000 0.992 186 S CB 1.231 64.434 63.200 0.005 0.000 0.935 186 S HN 0.760 nan 8.310 nan 0.000 0.564 187 K N 0.559 120.944 120.400 -0.026 0.000 2.063 187 K HA -0.194 4.125 4.320 -0.002 0.000 0.208 187 K C 1.604 178.256 176.600 0.087 0.000 1.048 187 K CA 1.890 58.153 56.287 -0.040 0.000 0.928 187 K CB -0.360 31.998 32.500 -0.237 0.000 0.713 187 K HN 0.680 nan 8.250 nan 0.000 0.442 188 E N 0.572 120.803 120.200 0.052 0.000 2.077 188 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 188 E C 1.864 178.510 176.600 0.075 0.000 0.989 188 E CA 1.478 57.922 56.400 0.074 0.000 0.800 188 E CB -0.348 29.375 29.700 0.039 0.000 0.746 188 E HN 0.467 nan 8.360 nan 0.000 0.452 189 A N 0.552 123.408 122.820 0.059 0.000 1.902 189 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 189 A C 2.272 179.882 177.584 0.044 0.000 1.181 189 A CA 1.301 53.363 52.037 0.042 0.000 0.623 189 A CB -0.675 18.350 19.000 0.042 0.000 0.818 189 A HN 0.212 nan 8.150 nan 0.000 0.443 190 I N -0.485 120.161 120.570 0.126 0.000 2.226 190 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 190 I C 2.488 178.696 176.117 0.150 0.000 1.100 190 I CA 1.588 63.007 61.300 0.199 0.000 1.374 190 I CB -0.475 37.734 38.000 0.348 0.000 1.057 190 I HN 0.423 nan 8.210 nan 0.000 0.413 191 E N 0.501 120.826 120.200 0.210 0.000 2.097 191 E HA -0.298 4.051 4.350 -0.002 0.000 0.196 191 E C 2.232 178.858 176.600 0.043 0.000 1.000 191 E CA 1.339 57.830 56.400 0.152 0.000 0.804 191 E CB -0.138 29.691 29.700 0.215 0.000 0.740 191 E HN 0.575 nan 8.360 nan 0.000 0.454 192 Q N 0.428 120.243 119.800 0.025 0.000 2.084 192 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 192 Q C 2.152 178.125 176.000 -0.045 0.000 0.978 192 Q CA 0.889 56.684 55.803 -0.013 0.000 0.844 192 Q CB -0.013 28.716 28.738 -0.014 0.000 0.898 192 Q HN 0.097 nan 8.270 nan 0.000 0.426 193 K N 0.791 121.118 120.400 -0.122 0.000 2.063 193 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 193 K C 2.159 178.753 176.600 -0.010 0.000 1.048 193 K CA 1.013 57.178 56.287 -0.203 0.000 0.928 193 K CB -0.319 31.603 32.500 -0.963 0.000 0.713 193 K HN 0.261 nan 8.250 nan 0.000 0.442 194 L N 0.337 121.532 121.223 -0.047 0.000 2.046 194 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 194 L C 2.805 179.656 176.870 -0.032 0.000 1.077 194 L CA 0.965 55.774 54.840 -0.053 0.000 0.747 194 L CB -0.691 41.282 42.059 -0.143 0.000 0.896 194 L HN 0.158 nan 8.230 nan 0.000 0.432 195 C N -0.045 119.233 119.300 -0.036 0.000 2.432 195 C HA -0.168 4.291 4.460 -0.002 0.000 0.277 195 C C 2.485 177.435 174.990 -0.068 0.000 1.249 195 C CA 0.709 59.701 59.018 -0.045 0.000 1.725 195 C CB -0.766 26.953 27.740 -0.035 0.000 2.028 195 C HN 0.546 nan 8.230 nan 0.000 0.477 196 D N -0.821 119.530 120.400 -0.081 0.000 2.144 196 D HA -0.087 4.552 4.640 -0.002 0.000 0.200 196 D C 1.700 177.762 176.300 -0.397 0.000 0.978 196 D CA 1.509 55.370 54.000 -0.233 0.000 0.833 196 D CB -0.268 40.371 40.800 -0.268 0.000 0.961 196 D HN 0.592 nan 8.370 nan 0.000 0.470 197 Y N -0.581 119.654 120.300 -0.109 0.000 2.503 197 Y HA 0.074 4.623 4.550 -0.002 0.000 0.277 197 Y C 1.787 177.637 175.900 -0.085 0.000 1.102 197 Y CA 0.093 58.109 58.100 -0.139 0.000 1.261 197 Y CB 0.378 38.818 38.460 -0.035 0.000 1.096 197 Y HN -0.099 nan 8.280 nan 0.000 0.546 198 L N -0.306 120.962 121.223 0.074 0.000 2.513 198 L HA 0.093 4.432 4.340 -0.002 0.000 0.222 198 L C 0.271 177.138 176.870 -0.004 0.000 1.096 198 L CA 0.481 55.340 54.840 0.032 0.000 0.857 198 L CB -1.448 40.580 42.059 -0.051 0.000 1.026 198 L HN 0.308 nan 8.230 nan 0.000 0.469 199 N N 0.040 118.713 118.700 -0.045 0.000 2.699 199 N HA -0.137 4.602 4.740 -0.002 0.000 0.257 199 N C -0.488 175.001 175.510 -0.034 0.000 1.077 199 N CA 0.376 53.398 53.050 -0.047 0.000 0.702 199 N CB -0.414 38.057 38.487 -0.027 0.000 0.886 199 N HN 0.144 nan 8.380 nan 0.000 0.549 200 V N -1.720 118.170 119.914 -0.040 0.000 3.074 200 V HA 0.654 4.773 4.120 -0.002 0.000 0.314 200 V C 0.805 176.881 176.094 -0.030 0.000 1.117 200 V CA -0.008 62.271 62.300 -0.034 0.000 1.014 200 V CB 1.989 33.789 31.823 -0.039 0.000 1.057 200 V HN 0.362 nan 8.190 nan 0.000 0.438 201 E N 0.339 120.527 120.200 -0.019 0.000 2.541 201 E HA 0.327 4.676 4.350 -0.002 0.000 0.219 201 E C 0.199 176.801 176.600 0.002 0.000 0.922 201 E CA -0.436 55.958 56.400 -0.009 0.000 1.095 201 E CB 1.022 30.718 29.700 -0.006 0.000 1.112 201 E HN 0.645 nan 8.360 nan 0.000 0.516 202 K N 1.551 121.952 120.400 0.001 0.000 2.471 202 K HA 0.403 4.722 4.320 -0.002 0.000 0.252 202 K C -1.571 175.022 176.600 -0.011 0.000 0.938 202 K CA -0.670 55.625 56.287 0.013 0.000 0.796 202 K CB 2.444 34.962 32.500 0.029 0.000 1.161 202 K HN -0.105 nan 8.250 nan 0.000 0.425 203 V N 6.034 125.929 119.914 -0.032 0.000 2.347 203 V HA 0.334 4.453 4.120 -0.002 0.000 0.280 203 V C -0.269 175.721 176.094 -0.173 0.000 1.021 203 V CA -0.813 61.383 62.300 -0.173 0.000 0.847 203 V CB 1.137 32.800 31.823 -0.267 0.000 0.990 203 V HN 0.678 nan 8.190 nan 0.000 0.444 204 L N 4.857 125.981 121.223 -0.165 0.000 2.257 204 L HA 0.412 4.751 4.340 -0.002 0.000 0.290 204 L C -0.839 175.951 176.870 -0.134 0.000 1.044 204 L CA -0.138 54.669 54.840 -0.055 0.000 0.810 204 L CB 0.871 42.949 42.059 0.031 0.000 1.193 204 L HN 0.627 nan 8.230 nan 0.000 0.425 205 W N 5.131 126.457 121.300 0.043 0.000 2.308 205 W HA 0.472 5.131 4.660 -0.002 0.000 0.311 205 W C -0.097 176.435 176.519 0.022 0.000 1.088 205 W CA -0.390 56.975 57.345 0.033 0.000 1.309 205 W CB 0.747 30.223 29.460 0.027 0.000 1.229 205 W HN 0.306 nan 8.180 nan 0.000 0.427 206 L N 2.789 124.146 121.223 0.223 0.000 2.466 206 L HA 0.475 4.814 4.340 -0.002 0.000 0.257 206 L C 1.350 178.334 176.870 0.191 0.000 1.189 206 L CA -0.037 54.897 54.840 0.157 0.000 0.813 206 L CB 0.224 42.334 42.059 0.086 0.000 1.118 206 L HN 0.665 nan 8.230 nan 0.000 0.471 207 G N -0.236 108.634 108.800 0.117 0.000 2.542 207 G HA2 0.008 3.967 3.960 -0.002 0.000 0.211 207 G HA3 0.008 3.967 3.960 -0.002 0.000 0.211 207 G C -0.242 174.703 174.900 0.074 0.000 1.702 207 G CA -0.135 45.017 45.100 0.087 0.000 0.935 207 G HN 0.561 nan 8.290 nan 0.000 0.509 208 D N 0.699 121.127 120.400 0.045 0.000 2.345 208 D HA 0.485 5.124 4.640 -0.002 0.000 0.247 208 D C 0.762 177.075 176.300 0.023 0.000 1.108 208 D CA 0.174 54.193 54.000 0.031 0.000 0.894 208 D CB 1.412 42.224 40.800 0.020 0.000 1.203 208 D HN 0.282 nan 8.370 nan 0.000 0.430 209 G N 0.047 108.854 108.800 0.010 0.000 2.531 209 G HA2 0.432 4.391 3.960 -0.002 0.000 0.281 209 G HA3 0.432 4.391 3.960 -0.002 0.000 0.281 209 G C 0.906 175.773 174.900 -0.054 0.000 1.382 209 G CA -0.599 44.487 45.100 -0.023 0.000 1.045 209 G HN 0.571 nan 8.290 nan 0.000 0.533 210 I N -2.764 117.731 120.570 -0.125 0.000 4.018 210 I HA 0.323 4.492 4.170 -0.002 0.000 0.337 210 I C -0.279 175.766 176.117 -0.120 0.000 1.327 210 I CA -0.125 61.075 61.300 -0.167 0.000 1.100 210 I CB 0.627 38.321 38.000 -0.509 0.000 1.025 210 I HN 0.217 nan 8.210 nan 0.000 0.396 211 D N 1.251 121.578 120.400 -0.121 0.000 2.613 211 D HA 0.235 4.874 4.640 -0.002 0.000 0.312 211 D C -1.963 174.269 176.300 -0.113 0.000 1.202 211 D CA -1.800 52.129 54.000 -0.119 0.000 0.825 211 D CB 0.686 41.376 40.800 -0.184 0.000 1.113 211 D HN 0.101 nan 8.370 nan 0.000 0.502 212 P HA -0.149 nan 4.420 nan 0.000 0.218 212 P C 0.946 178.198 177.300 -0.081 0.000 1.148 212 P CA 1.157 64.221 63.100 -0.061 0.000 0.822 212 P CB 0.518 32.199 31.700 -0.031 0.000 0.784 213 E N -0.452 119.696 120.200 -0.087 0.000 2.385 213 E HA -0.070 4.279 4.350 -0.002 0.000 0.194 213 E C 1.720 178.229 176.600 -0.151 0.000 1.013 213 E CA 0.577 56.920 56.400 -0.095 0.000 0.866 213 E CB 0.143 29.801 29.700 -0.070 0.000 0.832 213 E HN 0.336 nan 8.360 nan 0.000 0.500 214 E N 0.998 121.070 120.200 -0.213 0.000 2.068 214 E HA -0.040 4.309 4.350 -0.002 0.000 0.201 214 E C 1.798 178.126 176.600 -0.453 0.000 0.947 214 E CA 1.590 57.782 56.400 -0.346 0.000 0.909 214 E CB -0.120 29.351 29.700 -0.383 0.000 1.015 214 E HN 0.116 nan 8.360 nan 0.000 0.484 215 T N -1.577 112.663 114.554 -0.524 0.000 3.107 215 T HA 0.184 4.533 4.350 -0.002 0.000 0.249 215 T C -0.029 174.502 174.700 -0.281 0.000 1.096 215 T CA 0.253 61.989 62.100 -0.607 0.000 1.012 215 T CB -0.384 67.808 68.868 -1.126 0.000 0.977 215 T HN 0.336 nan 8.240 nan 0.000 0.527 216 N N 1.311 119.900 118.700 -0.185 0.000 2.780 216 N HA -0.155 4.584 4.740 -0.002 0.000 0.248 216 N C 0.651 176.141 175.510 -0.035 0.000 1.102 216 N CA 0.460 53.461 53.050 -0.082 0.000 0.697 216 N CB -1.686 36.777 38.487 -0.040 0.000 1.028 216 N HN 1.014 nan 8.380 nan 0.000 0.554 217 G N 0.295 109.054 108.800 -0.068 0.000 2.248 217 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.252 217 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.252 217 G C -0.102 174.839 174.900 0.069 0.000 1.085 217 G CA 0.160 45.250 45.100 -0.017 0.000 0.845 217 G HN 0.800 nan 8.290 nan 0.000 0.494 218 H N -0.996 118.029 119.070 -0.074 0.000 3.140 218 H HA 0.123 4.678 4.556 -0.001 0.000 0.316 218 H C 1.672 176.953 175.328 -0.078 0.000 0.986 218 H CA 0.304 56.310 56.048 -0.069 0.000 1.397 218 H CB 1.554 31.270 29.762 -0.076 0.000 1.377 218 H HN 0.150 nan 8.280 nan 0.000 0.585 219 V N 3.440 123.350 119.914 -0.007 0.000 2.594 219 V HA -0.246 3.873 4.120 -0.002 0.000 0.253 219 V C 1.796 177.869 176.094 -0.035 0.000 1.069 219 V CA 2.342 64.625 62.300 -0.030 0.000 1.082 219 V CB -0.345 31.453 31.823 -0.041 0.000 0.680 219 V HN 0.894 nan 8.190 nan 0.000 0.469 220 D N -1.391 118.953 120.400 -0.093 0.000 2.371 220 D HA -0.146 4.493 4.640 -0.002 0.000 0.221 220 D C 1.339 177.605 176.300 -0.058 0.000 0.986 220 D CA 0.915 54.864 54.000 -0.086 0.000 0.899 220 D CB -0.429 40.282 40.800 -0.148 0.000 0.902 220 D HN 0.446 nan 8.370 nan 0.000 0.530 221 D N -0.393 119.981 120.400 -0.043 0.000 2.350 221 D HA 0.045 4.684 4.640 -0.002 0.000 0.213 221 D C 1.720 177.955 176.300 -0.107 0.000 1.031 221 D CA 0.157 54.105 54.000 -0.087 0.000 0.861 221 D CB 1.146 41.857 40.800 -0.149 0.000 0.926 221 D HN 0.204 nan 8.370 nan 0.000 0.520 222 V N -0.134 119.738 119.914 -0.070 0.000 2.854 222 V HA 0.456 4.575 4.120 -0.002 0.000 0.236 222 V C 0.622 176.707 176.094 -0.015 0.000 1.157 222 V CA 0.524 62.795 62.300 -0.048 0.000 1.187 222 V CB 0.590 32.390 31.823 -0.038 0.000 0.949 222 V HN 0.140 nan 8.190 nan 0.000 0.488 223 A N -0.514 122.288 122.820 -0.030 0.000 2.604 223 A HA 0.747 5.066 4.320 -0.002 0.000 0.295 223 A C -1.008 176.499 177.584 -0.129 0.000 1.067 223 A CA 0.016 52.016 52.037 -0.062 0.000 0.683 223 A CB 1.556 20.516 19.000 -0.066 0.000 1.281 223 A HN 0.823 nan 8.150 nan 0.000 0.407 224 C N -1.253 117.887 119.300 -0.266 0.000 3.323 224 C HA 0.903 5.362 4.460 -0.002 0.000 0.324 224 C C -1.203 173.545 174.990 -0.403 0.000 1.428 224 C CA -1.238 57.457 59.018 -0.539 0.000 1.368 224 C CB 0.302 27.543 27.740 -0.831 0.000 1.731 224 C HN 0.786 nan 8.230 nan 0.000 0.455 225 F N 1.999 121.851 119.950 -0.164 0.000 2.411 225 F HA 0.464 4.990 4.527 -0.001 0.000 0.350 225 F C 1.482 177.370 175.800 0.147 0.000 1.114 225 F CA -0.599 57.438 58.000 0.063 0.000 1.135 225 F CB 1.184 40.340 39.000 0.261 0.000 1.120 225 F HN 0.721 nan 8.300 nan 0.000 0.495 226 I N 0.489 121.147 120.570 0.147 0.000 3.035 226 I HA 0.543 4.712 4.170 -0.002 0.000 0.271 226 I C 0.642 176.570 176.117 -0.316 0.000 1.190 226 I CA 0.348 61.645 61.300 -0.005 0.000 1.472 226 I CB 0.097 37.771 38.000 -0.544 0.000 1.116 226 I HN 0.443 nan 8.210 nan 0.000 0.443 227 A N 0.462 122.965 122.820 -0.527 0.000 2.566 227 A HA 0.662 4.981 4.320 -0.002 0.000 0.290 227 A C -2.955 174.332 177.584 -0.495 0.000 1.071 227 A CA -1.080 50.362 52.037 -0.992 0.000 0.658 227 A CB 0.031 18.718 19.000 -0.523 0.000 1.285 227 A HN -0.082 nan 8.150 nan 0.000 0.427 228 P HA 0.329 nan 4.420 nan 0.000 0.264 228 P C 1.004 178.290 177.300 -0.023 0.000 1.193 228 P CA 2.325 65.372 63.100 -0.089 0.000 0.763 228 P CB 0.547 32.228 31.700 -0.032 0.000 0.810 229 G N 1.818 110.663 108.800 0.076 0.000 2.162 229 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.260 229 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.260 229 G C -0.187 174.785 174.900 0.121 0.000 0.976 229 G CA -0.196 44.967 45.100 0.105 0.000 0.655 229 G HN 0.587 nan 8.290 nan 0.000 0.533 230 E N -0.357 119.932 120.200 0.148 0.000 2.246 230 E HA 0.541 4.891 4.350 -0.002 0.000 0.266 230 E C -0.198 176.464 176.600 0.103 0.000 0.880 230 E CA -0.573 55.891 56.400 0.107 0.000 0.762 230 E CB 2.801 32.503 29.700 0.004 0.000 1.180 230 E HN 0.745 nan 8.360 nan 0.000 0.416 231 V N -1.124 118.828 119.914 0.062 0.000 2.914 231 V HA 0.931 5.050 4.120 -0.002 0.000 0.314 231 V C -0.360 175.752 176.094 0.029 0.000 1.084 231 V CA -0.960 61.300 62.300 -0.067 0.000 0.963 231 V CB 1.659 33.344 31.823 -0.230 0.000 1.025 231 V HN 0.720 nan 8.190 nan 0.000 0.432 232 A N 2.136 124.953 122.820 -0.004 0.000 2.312 232 A HA 0.842 5.161 4.320 -0.002 0.000 0.326 232 A C -0.328 177.305 177.584 0.081 0.000 1.172 232 A CA -0.309 51.782 52.037 0.090 0.000 0.821 232 A CB 1.208 20.305 19.000 0.161 0.000 1.166 232 A HN 1.801 nan 8.150 nan 0.000 0.493 233 C N 4.130 123.518 119.300 0.147 0.000 2.535 233 C HA 0.624 5.083 4.460 -0.002 0.000 0.319 233 C C 0.059 175.160 174.990 0.185 0.000 1.171 233 C CA -1.017 58.095 59.018 0.157 0.000 1.394 233 C CB -0.407 27.474 27.740 0.234 0.000 1.990 233 C HN 0.978 nan 8.230 nan 0.000 0.466 234 I N 3.113 123.776 120.570 0.156 0.000 2.872 234 I HA 0.376 4.545 4.170 -0.002 0.000 0.291 234 I C -0.977 175.264 176.117 0.208 0.000 1.216 234 I CA 0.427 61.832 61.300 0.174 0.000 1.424 234 I CB 0.369 38.439 38.000 0.117 0.000 1.351 234 I HN 0.764 nan 8.210 nan 0.000 0.592 235 Y N 3.494 123.813 120.300 0.031 0.000 2.519 235 Y HA 0.553 5.102 4.550 -0.001 0.000 0.336 235 Y C -0.565 175.351 175.900 0.027 0.000 1.089 235 Y CA -0.477 57.591 58.100 -0.054 0.000 1.025 235 Y CB 2.070 40.404 38.460 -0.210 0.000 1.318 235 Y HN 0.936 nan 8.280 nan 0.000 0.452 236 T N 3.664 117.871 114.554 -0.578 0.000 2.885 236 T HA 0.353 4.702 4.350 -0.002 0.000 0.322 236 T C -0.761 173.734 174.700 -0.342 0.000 1.387 236 T CA -0.490 61.456 62.100 -0.258 0.000 1.041 236 T CB 1.475 70.340 68.868 -0.005 0.000 1.287 236 T HN 0.793 nan 8.240 nan 0.000 0.491 237 E N 1.263 121.415 120.200 -0.081 0.000 2.538 237 E HA 0.105 4.455 4.350 -0.002 0.000 0.207 237 E C -0.658 175.944 176.600 0.003 0.000 1.002 237 E CA -0.291 56.142 56.400 0.056 0.000 0.952 237 E CB 0.566 30.305 29.700 0.065 0.000 1.031 237 E HN 0.480 nan 8.360 nan 0.000 0.476 238 D N 1.897 122.289 120.400 -0.014 0.000 2.374 238 D HA 0.013 4.652 4.640 -0.002 0.000 0.240 238 D C 0.775 176.899 176.300 -0.292 0.000 1.229 238 D CA 0.191 54.121 54.000 -0.117 0.000 0.895 238 D CB 0.738 41.499 40.800 -0.066 0.000 1.046 238 D HN -0.010 nan 8.370 nan 0.000 0.498 239 Q N 2.216 121.675 119.800 -0.570 0.000 2.437 239 Q HA -0.079 4.260 4.340 -0.002 0.000 0.210 239 Q C 0.784 176.551 176.000 -0.389 0.000 0.972 239 Q CA 0.581 55.848 55.803 -0.893 0.000 0.903 239 Q CB 0.237 28.514 28.738 -0.769 0.000 0.967 239 Q HN 0.409 nan 8.270 nan 0.000 0.486 240 N N 0.175 118.734 118.700 -0.236 0.000 2.463 240 N HA -0.038 4.701 4.740 -0.002 0.000 0.181 240 N C 0.432 175.868 175.510 -0.122 0.000 1.078 240 N CA 0.227 53.190 53.050 -0.146 0.000 0.902 240 N CB 0.203 38.618 38.487 -0.120 0.000 0.970 240 N HN 0.019 nan 8.380 nan 0.000 0.451 241 S N 2.274 117.904 115.700 -0.116 0.000 2.549 241 S HA 0.071 4.540 4.470 -0.002 0.000 0.286 241 S C -1.244 173.293 174.600 -0.105 0.000 1.314 241 S CA -1.096 57.014 58.200 -0.149 0.000 1.062 241 S CB 0.948 64.083 63.200 -0.109 0.000 0.865 241 S HN 0.074 nan 8.310 nan 0.000 0.498 242 P HA -0.016 nan 4.420 nan 0.000 0.226 242 P C 0.561 177.970 177.300 0.181 0.000 1.153 242 P CA 0.911 63.974 63.100 -0.061 0.000 0.777 242 P CB -0.079 31.553 31.700 -0.114 0.000 0.794 243 F N -2.691 117.272 119.950 0.022 0.000 2.776 243 F HA 0.126 4.652 4.527 -0.002 0.000 0.300 243 F C 2.278 178.088 175.800 0.016 0.000 1.116 243 F CA -1.314 56.691 58.000 0.008 0.000 1.375 243 F CB -1.718 37.277 39.000 -0.009 0.000 1.109 243 F HN -0.133 nan 8.300 nan 0.000 0.585 244 Y N 1.920 122.271 120.300 0.085 0.000 2.053 244 Y HA -0.255 4.294 4.550 -0.002 0.000 0.277 244 Y C 2.354 178.261 175.900 0.012 0.000 1.159 244 Y CA 2.153 60.255 58.100 0.004 0.000 1.125 244 Y CB -0.165 38.271 38.460 -0.039 0.000 0.969 244 Y HN -0.081 nan 8.280 nan 0.000 0.492 245 E N 0.229 120.432 120.200 0.005 0.000 2.051 245 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 245 E C 2.418 178.962 176.600 -0.094 0.000 0.991 245 E CA 1.216 57.567 56.400 -0.082 0.000 0.799 245 E CB -0.801 28.934 29.700 0.059 0.000 0.748 245 E HN 0.583 nan 8.360 nan 0.000 0.449 246 A N 1.527 124.335 122.820 -0.019 0.000 1.902 246 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 246 A C 2.432 180.002 177.584 -0.023 0.000 1.181 246 A CA 2.145 54.177 52.037 -0.008 0.000 0.623 246 A CB -0.597 18.409 19.000 0.010 0.000 0.818 246 A HN 0.272 nan 8.150 nan 0.000 0.443 247 A N -1.059 121.736 122.820 -0.041 0.000 1.877 247 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 247 A C 2.143 179.708 177.584 -0.032 0.000 1.186 247 A CA 1.655 53.674 52.037 -0.029 0.000 0.620 247 A CB -0.551 18.420 19.000 -0.049 0.000 0.822 247 A HN 0.510 nan 8.150 nan 0.000 0.443 248 Q N -0.386 119.290 119.800 -0.208 0.000 2.061 248 Q HA -0.246 4.093 4.340 -0.002 0.000 0.204 248 Q C 1.781 177.796 176.000 0.024 0.000 0.984 248 Q CA 2.094 57.807 55.803 -0.149 0.000 0.846 248 Q CB -0.561 27.920 28.738 -0.429 0.000 0.902 248 Q HN 0.800 nan 8.270 nan 0.000 0.421 249 D N -0.085 120.306 120.400 -0.014 0.000 2.144 249 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 249 D C 1.747 178.079 176.300 0.054 0.000 0.978 249 D CA 1.295 55.309 54.000 0.023 0.000 0.833 249 D CB 0.020 40.826 40.800 0.010 0.000 0.961 249 D HN 0.222 nan 8.370 nan 0.000 0.470 250 A N -0.615 122.245 122.820 0.067 0.000 1.902 250 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 250 A C 2.178 179.825 177.584 0.104 0.000 1.181 250 A CA 1.422 53.504 52.037 0.075 0.000 0.623 250 A CB -1.235 17.807 19.000 0.070 0.000 0.818 250 A HN 0.488 nan 8.150 nan 0.000 0.443 251 Y N 0.431 120.757 120.300 0.043 0.000 2.145 251 Y HA -0.226 4.323 4.550 -0.002 0.000 0.286 251 Y C 2.586 178.509 175.900 0.037 0.000 1.145 251 Y CA 2.222 60.361 58.100 0.065 0.000 1.148 251 Y CB -0.264 38.298 38.460 0.171 0.000 0.981 251 Y HN 0.304 nan 8.280 nan 0.000 0.507 252 Q N 0.410 120.217 119.800 0.011 0.000 2.084 252 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 252 Q C 2.356 178.303 176.000 -0.089 0.000 0.978 252 Q CA 1.752 57.513 55.803 -0.071 0.000 0.844 252 Q CB -0.400 28.356 28.738 0.029 0.000 0.898 252 Q HN 0.562 nan 8.270 nan 0.000 0.426 253 R N 0.139 120.617 120.500 -0.037 0.000 2.073 253 R HA -0.051 4.288 4.340 -0.002 0.000 0.234 253 R C 2.527 178.796 176.300 -0.053 0.000 1.134 253 R CA 0.932 57.019 56.100 -0.023 0.000 0.952 253 R CB -0.413 29.897 30.300 0.017 0.000 0.850 253 R HN 0.211 nan 8.270 nan 0.000 0.433 254 L N 0.795 121.969 121.223 -0.083 0.000 2.083 254 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 254 L C 2.378 179.165 176.870 -0.138 0.000 1.083 254 L CA 1.021 55.802 54.840 -0.098 0.000 0.752 254 L CB -0.407 41.594 42.059 -0.096 0.000 0.899 254 L HN 0.220 nan 8.230 nan 0.000 0.433 255 L N 0.450 121.535 121.223 -0.230 0.000 2.127 255 L HA -0.247 4.092 4.340 -0.002 0.000 0.211 255 L C 2.725 179.522 176.870 -0.121 0.000 1.089 255 L CA 1.827 56.530 54.840 -0.229 0.000 0.757 255 L CB -0.606 41.263 42.059 -0.316 0.000 0.899 255 L HN 0.305 nan 8.230 nan 0.000 0.434 256 K N -0.908 119.440 120.400 -0.085 0.000 2.358 256 K HA 0.288 4.607 4.320 -0.002 0.000 0.200 256 K C 0.633 177.222 176.600 -0.018 0.000 1.030 256 K CA -0.017 56.243 56.287 -0.045 0.000 1.097 256 K CB -0.108 32.371 32.500 -0.034 0.000 0.862 256 K HN 0.136 nan 8.250 nan 0.000 0.534 257 M N 2.323 121.914 119.600 -0.016 0.000 2.233 257 M HA 0.226 4.705 4.480 -0.002 0.000 0.350 257 M C 0.257 176.572 176.300 0.024 0.000 1.176 257 M CA -0.256 55.052 55.300 0.013 0.000 1.150 257 M CB 1.709 34.320 32.600 0.019 0.000 1.530 257 M HN 0.386 nan 8.290 nan 0.000 0.459 258 T N -1.332 113.246 114.554 0.039 0.000 2.888 258 T HA 0.554 4.903 4.350 -0.002 0.000 0.284 258 T C -0.631 174.112 174.700 0.071 0.000 1.017 258 T CA -1.220 60.908 62.100 0.047 0.000 1.022 258 T CB 1.345 70.233 68.868 0.034 0.000 1.013 258 T HN 0.651 nan 8.240 nan 0.000 0.465 259 D N 1.364 121.814 120.400 0.084 0.000 2.447 259 D HA 0.445 5.084 4.640 -0.002 0.000 0.265 259 D C 1.618 177.950 176.300 0.053 0.000 1.250 259 D CA -0.501 53.556 54.000 0.095 0.000 1.046 259 D CB 0.016 40.885 40.800 0.115 0.000 1.095 259 D HN 0.598 nan 8.370 nan 0.000 0.555 260 A N -0.685 122.156 122.820 0.036 0.000 2.070 260 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 260 A C 1.738 179.330 177.584 0.015 0.000 1.159 260 A CA 1.152 53.200 52.037 0.019 0.000 0.656 260 A CB -0.615 18.387 19.000 0.004 0.000 0.800 260 A HN 0.517 nan 8.150 nan 0.000 0.453 261 K N -1.565 118.844 120.400 0.015 0.000 2.404 261 K HA 0.237 4.556 4.320 -0.002 0.000 0.194 261 K C 0.952 177.562 176.600 0.015 0.000 1.023 261 K CA 0.467 56.761 56.287 0.012 0.000 1.094 261 K CB 0.119 32.624 32.500 0.008 0.000 0.841 261 K HN 0.619 nan 8.250 nan 0.000 0.523 262 G N 2.301 111.114 108.800 0.022 0.000 2.157 262 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.248 262 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.248 262 G C -0.204 174.708 174.900 0.020 0.000 0.979 262 G CA -0.212 44.900 45.100 0.020 0.000 0.650 262 G HN 0.273 nan 8.290 nan 0.000 0.529 263 R N 0.566 121.081 120.500 0.026 0.000 2.347 263 R HA 0.353 4.692 4.340 -0.002 0.000 0.304 263 R C 0.680 176.998 176.300 0.030 0.000 1.072 263 R CA -0.294 55.821 56.100 0.025 0.000 0.980 263 R CB 0.687 31.005 30.300 0.030 0.000 0.986 263 R HN 0.487 nan 8.270 nan 0.000 0.448 264 Q N 3.777 123.586 119.800 0.016 0.000 2.297 264 Q HA 0.078 4.417 4.340 -0.002 0.000 0.267 264 Q C -0.583 175.424 176.000 0.012 0.000 1.006 264 Q CA -0.251 55.556 55.803 0.008 0.000 0.896 264 Q CB 0.656 29.389 28.738 -0.008 0.000 1.186 264 Q HN 0.497 nan 8.270 nan 0.000 0.392 265 L N 4.116 125.349 121.223 0.017 0.000 2.499 265 L HA 0.085 4.424 4.340 -0.002 0.000 0.273 265 L C 0.380 177.246 176.870 -0.007 0.000 1.195 265 L CA 0.286 55.143 54.840 0.028 0.000 0.882 265 L CB 0.184 42.256 42.059 0.022 0.000 1.133 265 L HN 0.585 nan 8.230 nan 0.000 0.483 266 K N 3.101 123.509 120.400 0.013 0.000 2.285 266 K HA 0.371 4.690 4.320 -0.002 0.000 0.286 266 K C -1.073 175.529 176.600 0.003 0.000 1.072 266 K CA -0.504 55.766 56.287 -0.028 0.000 0.913 266 K CB 0.884 33.380 32.500 -0.007 0.000 1.067 266 K HN 0.358 nan 8.250 nan 0.000 0.479 267 V N 5.685 125.557 119.914 -0.069 0.000 2.370 267 V HA 0.214 4.333 4.120 -0.002 0.000 0.279 267 V C -0.267 175.821 176.094 -0.010 0.000 1.029 267 V CA -0.754 61.552 62.300 0.011 0.000 0.870 267 V CB 1.007 32.803 31.823 -0.045 0.000 0.984 267 V HN 0.782 nan 8.190 nan 0.000 0.451 268 H N 3.800 122.883 119.070 0.022 0.000 2.476 268 H HA 0.396 4.951 4.556 -0.002 0.000 0.328 268 H C -0.368 174.986 175.328 0.044 0.000 1.073 268 H CA -0.782 55.271 56.048 0.008 0.000 1.229 268 H CB 1.866 31.602 29.762 -0.043 0.000 1.432 268 H HN 0.552 nan 8.280 nan 0.000 0.477 269 K N 2.360 122.817 120.400 0.095 0.000 2.326 269 K HA 0.201 4.520 4.320 -0.002 0.000 0.275 269 K C -0.513 176.147 176.600 0.100 0.000 1.018 269 K CA -0.502 55.807 56.287 0.037 0.000 0.962 269 K CB 0.952 33.358 32.500 -0.157 0.000 0.953 269 K HN 0.169 nan 8.250 nan 0.000 0.475 270 L N 4.256 125.569 121.223 0.151 0.000 2.356 270 L HA 0.287 4.626 4.340 -0.002 0.000 0.277 270 L C -0.250 176.750 176.870 0.217 0.000 0.996 270 L CA -0.652 54.295 54.840 0.178 0.000 0.822 270 L CB 0.720 42.923 42.059 0.240 0.000 1.256 270 L HN 0.948 nan 8.230 nan 0.000 0.413 271 C N 1.912 121.326 119.300 0.191 0.000 2.758 271 C HA 0.559 5.018 4.460 -0.002 0.000 0.371 271 C C 0.702 175.930 174.990 0.398 0.000 1.342 271 C CA -0.945 58.216 59.018 0.239 0.000 2.257 271 C CB -0.615 27.222 27.740 0.161 0.000 2.621 271 C HN 0.919 nan 8.230 nan 0.000 0.730 272 C N 1.405 120.925 119.300 0.366 0.000 2.562 272 C HA 0.691 5.150 4.460 -0.002 0.000 0.332 272 C C -2.367 172.841 174.990 0.364 0.000 1.201 272 C CA -0.785 58.468 59.018 0.391 0.000 1.803 272 C CB 1.037 28.967 27.740 0.318 0.000 2.328 272 C HN 0.756 nan 8.230 nan 0.000 0.500 273 P HA 0.061 nan 4.420 nan 0.000 0.265 273 P C 0.629 177.981 177.300 0.087 0.000 1.193 273 P CA 0.334 63.541 63.100 0.179 0.000 0.765 273 P CB 0.409 32.089 31.700 -0.034 0.000 0.823 274 V N 2.817 122.791 119.914 0.100 0.000 2.358 274 V HA -0.152 3.967 4.120 -0.002 0.000 0.246 274 V C 1.072 177.159 176.094 -0.011 0.000 1.047 274 V CA 1.794 64.119 62.300 0.043 0.000 1.035 274 V CB -0.627 31.230 31.823 0.056 0.000 0.658 274 V HN 0.532 nan 8.190 nan 0.000 0.452 275 K N 0.899 121.297 120.400 -0.003 0.000 2.164 275 K HA 0.325 4.645 4.320 -0.002 0.000 0.258 275 K C -0.574 175.986 176.600 -0.068 0.000 0.951 275 K CA -0.732 55.537 56.287 -0.029 0.000 0.844 275 K CB 0.921 33.425 32.500 0.008 0.000 1.099 275 K HN 0.132 nan 8.250 nan 0.000 0.435 276 N N 1.162 119.803 118.700 -0.097 0.000 2.492 276 N HA 0.027 4.766 4.740 -0.002 0.000 0.262 276 N C -0.560 174.922 175.510 -0.047 0.000 1.202 276 N CA -0.037 52.941 53.050 -0.119 0.000 0.926 276 N CB 0.688 39.102 38.487 -0.121 0.000 1.078 276 N HN 0.181 nan 8.380 nan 0.000 0.454 277 V N 2.003 121.891 119.914 -0.043 0.000 2.461 277 V HA 0.346 4.465 4.120 -0.002 0.000 0.275 277 V C 0.589 176.742 176.094 0.098 0.000 1.047 277 V CA -0.319 62.014 62.300 0.055 0.000 0.955 277 V CB 0.867 32.700 31.823 0.017 0.000 0.988 277 V HN 0.840 nan 8.190 nan 0.000 0.471 278 T N 3.106 117.742 114.554 0.137 0.000 2.907 278 T HA 0.631 4.980 4.350 -0.002 0.000 0.292 278 T C -0.483 174.235 174.700 0.029 0.000 1.043 278 T CA -0.867 61.273 62.100 0.066 0.000 1.003 278 T CB 1.595 70.450 68.868 -0.023 0.000 1.084 278 T HN 0.204 nan 8.240 nan 0.000 0.483 279 I N 2.062 122.605 120.570 -0.046 0.000 2.648 279 I HA 0.190 4.359 4.170 -0.002 0.000 0.284 279 I C 0.691 176.489 176.117 -0.532 0.000 1.153 279 I CA 0.016 61.155 61.300 -0.268 0.000 1.426 279 I CB 0.135 38.072 38.000 -0.104 0.000 1.381 279 I HN 0.701 nan 8.210 nan 0.000 0.571 280 K N 3.907 123.583 120.400 -1.206 0.000 2.159 280 K HA 0.362 4.681 4.320 -0.002 0.000 0.266 280 K C 1.219 177.419 176.600 -0.668 0.000 0.975 280 K CA -0.402 55.333 56.287 -0.919 0.000 0.865 280 K CB 1.496 33.350 32.500 -1.077 0.000 1.087 280 K HN 0.743 nan 8.250 nan 0.000 0.446 281 G N 0.820 109.419 108.800 -0.336 0.000 2.475 281 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.220 281 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.220 281 G C 1.401 176.228 174.900 -0.122 0.000 1.125 281 G CA 1.365 46.356 45.100 -0.180 0.000 0.755 281 G HN 0.673 nan 8.290 nan 0.000 0.565 282 S N -0.074 115.540 115.700 -0.144 0.000 2.469 282 S HA 0.107 4.576 4.470 -0.002 0.000 0.238 282 S C 0.950 175.635 174.600 0.143 0.000 0.998 282 S CA -0.303 57.889 58.200 -0.013 0.000 0.957 282 S CB -0.536 62.663 63.200 -0.001 0.000 0.764 282 S HN 0.281 nan 8.310 nan 0.000 0.514 283 F N 2.446 122.364 119.950 -0.054 0.000 2.578 283 F HA 0.159 4.685 4.527 -0.001 0.000 0.376 283 F C 0.821 176.612 175.800 -0.014 0.000 1.085 283 F CA -0.695 57.273 58.000 -0.053 0.000 1.260 283 F CB 0.509 39.442 39.000 -0.112 0.000 1.095 283 F HN -0.044 nan 8.300 nan 0.000 0.573 284 K N 6.291 126.804 120.400 0.189 0.000 2.184 284 K HA 0.413 4.732 4.320 -0.002 0.000 0.259 284 K C -0.594 176.070 176.600 0.107 0.000 1.119 284 K CA 0.113 56.470 56.287 0.117 0.000 0.991 284 K CB 0.288 32.838 32.500 0.083 0.000 1.522 284 K HN 0.520 nan 8.250 nan 0.000 0.405 285 I N 1.585 122.226 120.570 0.118 0.000 2.498 285 I HA 0.141 4.310 4.170 -0.002 0.000 0.290 285 I C -0.221 175.961 176.117 0.108 0.000 1.032 285 I CA -1.000 60.364 61.300 0.107 0.000 1.073 285 I CB 2.058 40.128 38.000 0.116 0.000 1.251 285 I HN 0.203 nan 8.210 nan 0.000 0.426 286 D N 4.706 125.161 120.400 0.091 0.000 2.382 286 D HA 0.143 4.782 4.640 -0.002 0.000 0.245 286 D C -0.679 175.699 176.300 0.129 0.000 1.120 286 D CA 0.259 54.319 54.000 0.100 0.000 0.890 286 D CB 0.865 41.702 40.800 0.061 0.000 1.201 286 D HN 0.197 nan 8.370 nan 0.000 0.433 287 F N 2.242 122.213 119.950 0.035 0.000 2.408 287 F HA 0.451 4.977 4.527 -0.001 0.000 0.344 287 F C -0.897 174.927 175.800 0.041 0.000 1.112 287 F CA -0.507 57.514 58.000 0.034 0.000 1.096 287 F CB 0.820 39.836 39.000 0.026 0.000 1.129 287 F HN 0.014 nan 8.300 nan 0.000 0.486 288 V N 5.289 124.664 119.914 -0.899 0.000 2.569 288 V HA 0.193 4.312 4.120 -0.002 0.000 0.301 288 V C -0.644 174.920 176.094 -0.884 0.000 1.044 288 V CA -0.963 60.955 62.300 -0.637 0.000 0.874 288 V CB 1.538 33.217 31.823 -0.239 0.000 1.002 288 V HN 0.700 nan 8.190 nan 0.000 0.424 289 E N 3.135 122.968 120.200 -0.612 0.000 2.480 289 E HA 0.397 4.747 4.350 -0.002 0.000 0.258 289 E C 1.152 177.671 176.600 -0.136 0.000 0.984 289 E CA 1.720 57.952 56.400 -0.281 0.000 0.930 289 E CB 0.430 30.131 29.700 0.001 0.000 0.936 289 E HN 1.033 nan 8.360 nan 0.000 0.466 290 G N 3.278 112.034 108.800 -0.073 0.000 2.254 290 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.225 290 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.225 290 G C 0.336 175.279 174.900 0.071 0.000 1.003 290 G CA 0.118 45.234 45.100 0.028 0.000 0.622 290 G HN 0.653 nan 8.290 nan 0.000 0.507 291 T N 2.348 116.894 114.554 -0.014 0.000 2.799 291 T HA 0.550 4.899 4.350 -0.002 0.000 0.286 291 T C 0.433 175.135 174.700 0.004 0.000 0.973 291 T CA -0.015 62.113 62.100 0.047 0.000 1.035 291 T CB 1.470 70.339 68.868 0.001 0.000 0.932 291 T HN 0.527 nan 8.240 nan 0.000 0.469 292 M N 5.988 125.619 119.600 0.051 0.000 2.409 292 M HA 0.105 4.584 4.480 -0.002 0.000 0.376 292 M C -2.424 173.900 176.300 0.040 0.000 1.631 292 M CA -1.684 53.631 55.300 0.025 0.000 0.987 292 M CB -0.444 32.145 32.600 -0.019 0.000 2.090 292 M HN 0.200 nan 8.290 nan 0.000 0.474 293 P HA 0.170 nan 4.420 nan 0.000 0.269 293 P C -1.065 176.287 177.300 0.087 0.000 1.215 293 P CA 0.070 63.269 63.100 0.166 0.000 0.780 293 P CB 0.528 32.374 31.700 0.243 0.000 0.898 294 R N 2.398 122.953 120.500 0.093 0.000 2.312 294 R HA 0.343 4.682 4.340 -0.002 0.000 0.310 294 R C -0.195 176.131 176.300 0.044 0.000 1.064 294 R CA -0.268 55.867 56.100 0.058 0.000 0.983 294 R CB 0.551 30.892 30.300 0.069 0.000 1.139 294 R HN 0.563 nan 8.270 nan 0.000 0.536 295 E N 0.651 120.857 120.200 0.010 0.000 2.202 295 E HA 0.116 4.465 4.350 -0.002 0.000 0.272 295 E C -0.868 175.690 176.600 -0.070 0.000 0.951 295 E CA -0.926 55.460 56.400 -0.024 0.000 0.813 295 E CB 1.739 31.427 29.700 -0.020 0.000 1.151 295 E HN 0.263 nan 8.360 nan 0.000 0.398 296 D N 0.475 120.815 120.400 -0.100 0.000 2.658 296 D HA 0.020 4.659 4.640 -0.002 0.000 0.230 296 D C 0.960 177.196 176.300 -0.107 0.000 1.118 296 D CA 2.157 56.074 54.000 -0.138 0.000 0.848 296 D CB 0.166 40.890 40.800 -0.127 0.000 1.160 296 D HN 0.627 nan 8.370 nan 0.000 0.497 297 G N 3.089 111.816 108.800 -0.121 0.000 2.199 297 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.254 297 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.254 297 G C 0.021 174.885 174.900 -0.059 0.000 0.982 297 G CA 0.051 45.100 45.100 -0.084 0.000 0.632 297 G HN 0.654 nan 8.290 nan 0.000 0.529 298 D N 0.607 120.976 120.400 -0.051 0.000 2.487 298 D HA 0.274 4.914 4.640 -0.002 0.000 0.243 298 D C 1.117 177.414 176.300 -0.005 0.000 1.154 298 D CA 0.336 54.323 54.000 -0.023 0.000 0.876 298 D CB 0.469 41.264 40.800 -0.008 0.000 1.161 298 D HN 0.399 nan 8.370 nan 0.000 0.478 299 I N 3.058 123.626 120.570 -0.004 0.000 2.396 299 I HA 0.050 4.219 4.170 -0.002 0.000 0.289 299 I C 0.334 176.474 176.117 0.039 0.000 1.056 299 I CA -0.471 60.831 61.300 0.004 0.000 1.365 299 I CB 0.465 38.452 38.000 -0.023 0.000 1.407 299 I HN 0.219 nan 8.210 nan 0.000 0.509 300 C N 6.807 126.146 119.300 0.065 0.000 2.534 300 C HA 0.301 4.760 4.460 -0.002 0.000 0.385 300 C C 0.787 175.820 174.990 0.072 0.000 1.264 300 C CA -0.795 58.272 59.018 0.082 0.000 2.342 300 C CB 0.334 28.165 27.740 0.152 0.000 2.564 300 C HN 0.463 nan 8.230 nan 0.000 0.603 301 I N 3.036 123.630 120.570 0.041 0.000 2.268 301 I HA 0.160 4.329 4.170 -0.002 0.000 0.298 301 I C 0.947 177.027 176.117 -0.062 0.000 1.185 301 I CA 0.276 61.596 61.300 0.033 0.000 1.548 301 I CB -1.461 36.482 38.000 -0.094 0.000 1.492 301 I HN 0.739 nan 8.210 nan 0.000 0.711 302 A N 4.097 126.865 122.820 -0.087 0.000 2.506 302 A HA 0.458 4.777 4.320 -0.002 0.000 0.320 302 A C 0.469 177.822 177.584 -0.385 0.000 1.424 302 A CA -0.197 51.456 52.037 -0.640 0.000 1.044 302 A CB 0.224 18.555 19.000 -1.114 0.000 1.140 302 A HN 0.502 nan 8.150 nan 0.000 0.538 303 S N 1.628 117.224 115.700 -0.173 0.000 2.454 303 S HA 0.505 4.974 4.470 -0.002 0.000 0.306 303 S C 0.366 175.080 174.600 0.190 0.000 1.100 303 S CA -0.499 57.682 58.200 -0.032 0.000 1.087 303 S CB 0.414 63.549 63.200 -0.108 0.000 1.019 303 S HN 0.552 nan 8.310 nan 0.000 0.480 304 Y N 2.895 123.417 120.300 0.369 0.000 2.571 304 Y HA -0.017 4.532 4.550 -0.001 0.000 0.294 304 Y C 2.104 178.220 175.900 0.360 0.000 1.141 304 Y CA 0.413 58.729 58.100 0.360 0.000 1.308 304 Y CB -0.089 38.547 38.460 0.294 0.000 1.002 304 Y HN 0.659 nan 8.280 nan 0.000 0.551 305 M N 0.301 120.111 119.600 0.349 0.000 2.460 305 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 305 M C 0.848 177.087 176.300 -0.101 0.000 1.071 305 M CA 1.226 56.622 55.300 0.160 0.000 1.096 305 M CB -0.348 32.272 32.600 0.032 0.000 1.408 305 M HN 0.028 nan 8.290 nan 0.000 0.463 306 N N 1.214 119.966 118.700 0.086 0.000 3.243 306 N HA 0.055 4.794 4.740 -0.002 0.000 0.310 306 N C -1.133 174.486 175.510 0.181 0.000 1.313 306 N CA -0.110 52.987 53.050 0.077 0.000 1.204 306 N CB -0.196 38.390 38.487 0.165 0.000 1.483 306 N HN 0.218 nan 8.380 nan 0.000 0.553 307 F N -0.282 119.757 119.950 0.148 0.000 2.450 307 F HA 0.588 5.114 4.527 -0.002 0.000 0.328 307 F C -0.547 175.357 175.800 0.174 0.000 1.068 307 F CA -1.576 56.500 58.000 0.127 0.000 1.007 307 F CB 0.538 39.588 39.000 0.083 0.000 1.251 307 F HN -0.180 nan 8.300 nan 0.000 0.492 308 L N 3.254 124.739 121.223 0.436 0.000 2.313 308 L HA 0.575 4.914 4.340 -0.002 0.000 0.283 308 L C -0.964 176.051 176.870 0.242 0.000 1.013 308 L CA -0.726 54.315 54.840 0.336 0.000 0.816 308 L CB 0.902 43.075 42.059 0.191 0.000 1.236 308 L HN 0.638 nan 8.230 nan 0.000 0.419 309 I N 4.245 124.942 120.570 0.212 0.000 2.371 309 I HA 0.336 4.505 4.170 -0.002 0.000 0.290 309 I C 0.170 176.280 176.117 -0.012 0.000 1.028 309 I CA -0.080 61.215 61.300 -0.007 0.000 1.345 309 I CB 1.279 39.299 38.000 0.034 0.000 1.407 309 I HN 0.624 nan 8.210 nan 0.000 0.501 310 T N 5.394 119.876 114.554 -0.119 0.000 3.078 310 T HA 0.348 4.697 4.350 -0.002 0.000 0.328 310 T C -0.037 174.601 174.700 -0.104 0.000 0.987 310 T CA -0.331 61.733 62.100 -0.060 0.000 1.049 310 T CB -0.129 68.742 68.868 0.006 0.000 1.011 310 T HN 0.955 nan 8.240 nan 0.000 0.463 311 N N 2.663 121.340 118.700 -0.037 0.000 1.241 311 N HA -0.216 4.523 4.740 -0.002 0.000 0.135 311 N C -0.286 175.170 175.510 -0.091 0.000 0.723 311 N CA 1.743 54.785 53.050 -0.014 0.000 0.950 311 N CB -0.795 37.721 38.487 0.049 0.000 1.215 311 N HN 0.585 nan 8.380 nan 0.000 0.520 312 D N 0.904 121.262 120.400 -0.071 0.000 2.336 312 D HA 0.222 4.861 4.640 -0.002 0.000 0.229 312 D C 0.531 176.545 176.300 -0.476 0.000 1.061 312 D CA 0.854 54.785 54.000 -0.115 0.000 0.875 312 D CB -0.342 40.510 40.800 0.085 0.000 0.904 312 D HN 0.428 nan 8.370 nan 0.000 0.525 313 G N -0.495 107.720 108.800 -0.975 0.000 2.481 313 G HA2 0.545 4.504 3.960 -0.002 0.000 0.315 313 G HA3 0.545 4.504 3.960 -0.002 0.000 0.315 313 G C -1.029 173.365 174.900 -0.844 0.000 1.231 313 G CA -0.438 43.684 45.100 -1.630 0.000 0.968 313 G HN -0.043 nan 8.290 nan 0.000 0.482 314 V N 2.283 121.808 119.914 -0.649 0.000 2.577 314 V HA 0.388 4.507 4.120 -0.002 0.000 0.303 314 V C -0.716 175.229 176.094 -0.247 0.000 1.042 314 V CA -0.825 61.202 62.300 -0.456 0.000 0.872 314 V CB 1.624 33.056 31.823 -0.651 0.000 0.998 314 V HN 0.592 nan 8.190 nan 0.000 0.423 315 I N 5.543 126.061 120.570 -0.086 0.000 2.328 315 I HA 0.482 4.651 4.170 -0.002 0.000 0.287 315 I C -0.156 176.008 176.117 0.079 0.000 1.012 315 I CA -0.511 60.798 61.300 0.016 0.000 1.195 315 I CB 1.280 39.318 38.000 0.063 0.000 1.350 315 I HN 0.253 nan 8.210 nan 0.000 0.464 316 V N 8.509 128.447 119.914 0.041 0.000 2.555 316 V HA 0.408 4.527 4.120 -0.002 0.000 0.302 316 V C -2.235 173.902 176.094 0.071 0.000 1.038 316 V CA -1.998 60.357 62.300 0.092 0.000 0.887 316 V CB 2.082 33.901 31.823 -0.008 0.000 0.991 316 V HN 0.528 nan 8.190 nan 0.000 0.434 317 P HA 0.136 nan 4.420 nan 0.000 0.266 317 P C -0.877 176.327 177.300 -0.160 0.000 1.195 317 P CA 0.051 63.057 63.100 -0.157 0.000 0.768 317 P CB 0.337 31.878 31.700 -0.265 0.000 0.838 318 Q N 2.119 121.730 119.800 -0.315 0.000 2.321 318 Q HA 0.245 4.585 4.340 -0.002 0.000 0.270 318 Q C -0.514 175.316 176.000 -0.282 0.000 1.032 318 Q CA -0.324 55.394 55.803 -0.141 0.000 0.784 318 Q CB 1.699 30.421 28.738 -0.026 0.000 1.264 318 Q HN 0.565 nan 8.270 nan 0.000 0.448 319 Y N -0.486 119.908 120.300 0.157 0.000 2.481 319 Y HA 0.244 4.793 4.550 -0.001 0.000 0.247 319 Y C 1.463 177.412 175.900 0.081 0.000 1.151 319 Y CA 0.129 58.268 58.100 0.065 0.000 1.238 319 Y CB 1.164 39.621 38.460 -0.004 0.000 1.179 319 Y HN 0.945 nan 8.280 nan 0.000 0.524 320 G N 1.172 110.096 108.800 0.207 0.000 2.137 320 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.237 320 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.237 320 G C -0.377 174.627 174.900 0.173 0.000 1.002 320 G CA 0.370 45.567 45.100 0.162 0.000 0.702 320 G HN 0.426 nan 8.290 nan 0.000 0.515 321 D N -0.601 119.937 120.400 0.230 0.000 2.294 321 D HA 0.501 5.140 4.640 -0.002 0.000 0.250 321 D C 1.723 178.131 176.300 0.181 0.000 1.058 321 D CA 0.101 54.230 54.000 0.214 0.000 0.950 321 D CB 0.595 41.569 40.800 0.291 0.000 1.158 321 D HN 0.346 nan 8.370 nan 0.000 0.453 322 E N 1.107 121.389 120.200 0.137 0.000 2.209 322 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 322 E C 0.629 177.294 176.600 0.107 0.000 0.993 322 E CA 1.261 57.723 56.400 0.103 0.000 0.819 322 E CB -0.327 29.419 29.700 0.076 0.000 0.745 322 E HN 0.447 nan 8.360 nan 0.000 0.477 323 N N 0.371 119.168 118.700 0.162 0.000 2.383 323 N HA -0.044 4.695 4.740 -0.002 0.000 0.192 323 N C 0.423 175.940 175.510 0.012 0.000 1.141 323 N CA 0.109 53.232 53.050 0.121 0.000 0.851 323 N CB 0.178 38.793 38.487 0.214 0.000 0.976 323 N HN 0.161 nan 8.380 nan 0.000 0.465 324 D N 1.216 121.684 120.400 0.114 0.000 2.104 324 D HA -0.187 4.453 4.640 -0.002 0.000 0.194 324 D C 1.892 178.129 176.300 -0.105 0.000 0.994 324 D CA 1.066 55.087 54.000 0.035 0.000 0.830 324 D CB -0.001 40.875 40.800 0.128 0.000 0.959 324 D HN 0.223 nan 8.370 nan 0.000 0.452 325 R N -0.057 120.414 120.500 -0.048 0.000 2.075 325 R HA -0.112 4.227 4.340 -0.002 0.000 0.232 325 R C 2.280 178.527 176.300 -0.090 0.000 1.126 325 R CA 0.713 56.780 56.100 -0.055 0.000 0.963 325 R CB -0.413 29.875 30.300 -0.019 0.000 0.858 325 R HN 0.127 nan 8.270 nan 0.000 0.435 326 L N 0.826 121.993 121.223 -0.093 0.000 2.042 326 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 326 L C 2.232 179.006 176.870 -0.159 0.000 1.076 326 L CA 2.209 56.993 54.840 -0.093 0.000 0.749 326 L CB -0.762 41.265 42.059 -0.055 0.000 0.893 326 L HN 0.250 nan 8.230 nan 0.000 0.432 327 A N -0.413 122.209 122.820 -0.330 0.000 1.883 327 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 327 A C 2.267 179.710 177.584 -0.236 0.000 1.186 327 A CA 2.162 53.939 52.037 -0.434 0.000 0.624 327 A CB -0.981 17.340 19.000 -1.132 0.000 0.822 327 A HN 0.526 nan 8.150 nan 0.000 0.444 328 L N -0.924 120.182 121.223 -0.195 0.000 2.083 328 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 328 L C 2.604 179.420 176.870 -0.090 0.000 1.083 328 L CA 1.690 56.456 54.840 -0.122 0.000 0.752 328 L CB -0.730 41.277 42.059 -0.086 0.000 0.899 328 L HN 0.494 nan 8.230 nan 0.000 0.433 329 E N -0.111 120.042 120.200 -0.078 0.000 2.051 329 E HA -0.257 4.092 4.350 -0.002 0.000 0.192 329 E C 2.273 178.846 176.600 -0.046 0.000 0.991 329 E CA 1.215 57.584 56.400 -0.051 0.000 0.799 329 E CB -0.067 29.608 29.700 -0.041 0.000 0.748 329 E HN 0.548 nan 8.360 nan 0.000 0.449 330 Q N 0.195 119.963 119.800 -0.054 0.000 2.079 330 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 330 Q C 2.387 178.360 176.000 -0.044 0.000 0.974 330 Q CA 1.315 57.098 55.803 -0.033 0.000 0.840 330 Q CB 0.025 28.754 28.738 -0.016 0.000 0.898 330 Q HN 0.153 nan 8.270 nan 0.000 0.430 331 V N 0.847 120.716 119.914 -0.076 0.000 2.407 331 V HA -0.279 3.841 4.120 -0.002 0.000 0.248 331 V C 2.260 178.348 176.094 -0.011 0.000 1.055 331 V CA 1.935 64.178 62.300 -0.094 0.000 1.049 331 V CB -0.578 31.094 31.823 -0.251 0.000 0.662 331 V HN 0.332 nan 8.190 nan 0.000 0.455 332 Q N 1.194 120.975 119.800 -0.031 0.000 2.096 332 Q HA -0.224 4.115 4.340 -0.002 0.000 0.204 332 Q C 2.275 178.271 176.000 -0.006 0.000 0.982 332 Q CA 2.747 58.547 55.803 -0.004 0.000 0.850 332 Q CB -0.656 28.071 28.738 -0.018 0.000 0.901 332 Q HN 0.792 nan 8.270 nan 0.000 0.422 333 T N -2.298 112.238 114.554 -0.030 0.000 2.915 333 T HA -0.095 4.254 4.350 -0.002 0.000 0.269 333 T C 1.766 176.407 174.700 -0.099 0.000 1.071 333 T CA 1.309 63.388 62.100 -0.034 0.000 1.132 333 T CB -0.240 68.623 68.868 -0.009 0.000 0.878 333 T HN 0.299 nan 8.240 nan 0.000 0.479 334 M N 0.031 119.505 119.600 -0.210 0.000 2.229 334 M HA 0.196 4.675 4.480 -0.002 0.000 0.264 334 M C -0.012 175.821 176.300 -0.778 0.000 1.063 334 M CA 1.286 56.229 55.300 -0.595 0.000 1.114 334 M CB -0.094 32.043 32.600 -0.771 0.000 1.387 334 M HN 0.220 nan 8.290 nan 0.000 0.420 335 F N -0.402 119.459 119.950 -0.148 0.000 2.622 335 F HA 0.304 4.830 4.527 -0.002 0.000 0.338 335 F C -1.788 173.957 175.800 -0.092 0.000 1.334 335 F CA -1.960 55.967 58.000 -0.123 0.000 1.179 335 F CB 0.227 39.142 39.000 -0.142 0.000 1.471 335 F HN -0.108 nan 8.300 nan 0.000 0.576 336 P HA -0.140 nan 4.420 nan 0.000 0.220 336 P C 0.466 177.787 177.300 0.034 0.000 1.148 336 P CA 1.467 64.581 63.100 0.023 0.000 0.803 336 P CB 0.429 32.128 31.700 -0.001 0.000 0.782 337 D N -0.796 119.633 120.400 0.049 0.000 2.363 337 D HA 0.102 4.742 4.640 -0.002 0.000 0.214 337 D C 0.589 176.907 176.300 0.031 0.000 1.093 337 D CA 0.280 54.303 54.000 0.038 0.000 0.837 337 D CB 0.560 41.382 40.800 0.036 0.000 0.948 337 D HN 0.300 nan 8.370 nan 0.000 0.507 338 K N 0.855 121.270 120.400 0.026 0.000 2.123 338 K HA 0.322 4.641 4.320 -0.002 0.000 0.248 338 K C 0.188 176.754 176.600 -0.057 0.000 0.969 338 K CA -0.701 55.555 56.287 -0.052 0.000 0.882 338 K CB 2.213 34.630 32.500 -0.138 0.000 1.080 338 K HN -0.237 nan 8.250 nan 0.000 0.441 339 K N 2.708 123.054 120.400 -0.090 0.000 2.276 339 K HA 0.178 4.497 4.320 -0.002 0.000 0.285 339 K C -0.599 175.935 176.600 -0.109 0.000 1.062 339 K CA -0.510 55.770 56.287 -0.012 0.000 0.918 339 K CB 0.477 33.102 32.500 0.210 0.000 1.055 339 K HN 0.373 nan 8.250 nan 0.000 0.477 340 I N 5.460 125.994 120.570 -0.060 0.000 2.315 340 I HA 0.184 4.353 4.170 -0.002 0.000 0.291 340 I C -0.288 175.817 176.117 -0.020 0.000 1.006 340 I CA -0.763 60.480 61.300 -0.094 0.000 1.265 340 I CB 1.105 39.051 38.000 -0.090 0.000 1.387 340 I HN 0.282 nan 8.210 nan 0.000 0.475 341 V N 5.769 125.678 119.914 -0.008 0.000 2.378 341 V HA 0.568 4.687 4.120 -0.002 0.000 0.288 341 V C 0.706 176.809 176.094 0.015 0.000 1.016 341 V CA -0.685 61.645 62.300 0.049 0.000 0.840 341 V CB 1.554 33.469 31.823 0.154 0.000 0.994 341 V HN 0.909 nan 8.190 nan 0.000 0.431 342 G N 3.570 112.372 108.800 0.004 0.000 2.415 342 G HA2 0.557 4.516 3.960 -0.002 0.000 0.269 342 G HA3 0.557 4.516 3.960 -0.002 0.000 0.269 342 G C -0.804 174.095 174.900 -0.002 0.000 1.209 342 G CA -0.242 44.856 45.100 -0.004 0.000 0.835 342 G HN 0.567 nan 8.290 nan 0.000 0.534 343 V N 2.467 122.371 119.914 -0.017 0.000 2.709 343 V HA 0.249 4.368 4.120 -0.002 0.000 0.308 343 V C -0.645 175.417 176.094 -0.054 0.000 1.062 343 V CA -1.431 60.854 62.300 -0.025 0.000 0.901 343 V CB 2.020 33.829 31.823 -0.023 0.000 1.003 343 V HN 0.677 nan 8.190 nan 0.000 0.425 344 N N 2.985 121.662 118.700 -0.038 0.000 2.406 344 N HA 0.162 4.901 4.740 -0.002 0.000 0.265 344 N C 0.755 176.229 175.510 -0.060 0.000 1.203 344 N CA 0.209 53.233 53.050 -0.044 0.000 0.945 344 N CB 0.961 39.444 38.487 -0.008 0.000 1.165 344 N HN 0.939 nan 8.380 nan 0.000 0.485 345 T N -2.684 111.805 114.554 -0.109 0.000 3.339 345 T HA 0.076 4.425 4.350 -0.002 0.000 0.292 345 T C 1.240 175.925 174.700 -0.026 0.000 1.012 345 T CA -0.433 61.619 62.100 -0.081 0.000 0.937 345 T CB -0.185 68.618 68.868 -0.109 0.000 1.164 345 T HN 0.116 nan 8.240 nan 0.000 0.509 346 V N 1.722 121.621 119.914 -0.024 0.000 2.490 346 V HA -0.133 3.986 4.120 -0.002 0.000 0.250 346 V C 2.351 178.169 176.094 -0.460 0.000 1.061 346 V CA 1.912 64.156 62.300 -0.092 0.000 1.064 346 V CB -0.289 31.504 31.823 -0.051 0.000 0.670 346 V HN 0.474 nan 8.190 nan 0.000 0.461 347 E N -0.168 119.895 120.200 -0.229 0.000 2.204 347 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 347 E C 2.184 178.878 176.600 0.157 0.000 0.989 347 E CA 1.391 57.734 56.400 -0.096 0.000 0.824 347 E CB -0.301 29.413 29.700 0.022 0.000 0.756 347 E HN 0.591 nan 8.360 nan 0.000 0.477 348 V N 0.672 120.687 119.914 0.168 0.000 2.379 348 V HA -0.140 3.979 4.120 -0.002 0.000 0.245 348 V C 2.453 178.875 176.094 0.548 0.000 1.044 348 V CA 1.044 63.596 62.300 0.419 0.000 1.036 348 V CB -0.451 31.502 31.823 0.217 0.000 0.664 348 V HN 0.079 nan 8.190 nan 0.000 0.453 349 V N -0.645 119.434 119.914 0.276 0.000 2.594 349 V HA -0.256 3.863 4.120 -0.002 0.000 0.253 349 V C 2.165 178.407 176.094 0.246 0.000 1.069 349 V CA 1.811 64.255 62.300 0.241 0.000 1.082 349 V CB -0.558 31.373 31.823 0.180 0.000 0.680 349 V HN 0.637 nan 8.190 nan 0.000 0.469 350 Y N 0.086 120.567 120.300 0.303 0.000 2.315 350 Y HA -0.129 4.420 4.550 -0.001 0.000 0.288 350 Y C 2.298 178.257 175.900 0.098 0.000 1.154 350 Y CA 0.590 58.827 58.100 0.227 0.000 1.229 350 Y CB -0.318 38.293 38.460 0.252 0.000 0.980 350 Y HN 0.417 nan 8.280 nan 0.000 0.540 351 G N -1.305 107.643 108.800 0.247 0.000 3.088 351 G HA2 0.341 4.300 3.960 -0.002 0.000 0.217 351 G HA3 0.341 4.300 3.960 -0.002 0.000 0.217 351 G C 1.165 176.036 174.900 -0.049 0.000 1.159 351 G CA 0.400 45.351 45.100 -0.247 0.000 0.760 351 G HN 0.469 nan 8.290 nan 0.000 0.550 352 G N -2.126 106.683 108.800 0.015 0.000 2.205 352 G HA2 0.334 4.293 3.960 -0.002 0.000 0.180 352 G HA3 0.334 4.293 3.960 -0.002 0.000 0.180 352 G C 0.445 175.137 174.900 -0.346 0.000 1.004 352 G CA 0.174 45.109 45.100 -0.274 0.000 0.670 352 G HN 1.482 nan 8.290 nan 0.000 0.496 353 G N -0.800 108.009 108.800 0.014 0.000 2.570 353 G HA2 0.648 4.607 3.960 -0.002 0.000 0.310 353 G HA3 0.648 4.607 3.960 -0.002 0.000 0.310 353 G C -0.952 174.201 174.900 0.421 0.000 1.266 353 G CA 0.502 45.673 45.100 0.118 0.000 0.825 353 G HN 0.683 nan 8.290 nan 0.000 0.483 354 N N -2.368 116.572 118.700 0.401 0.000 3.621 354 N HA 0.430 5.169 4.740 -0.002 0.000 0.345 354 N C 1.580 177.209 175.510 0.197 0.000 1.646 354 N CA -0.647 52.584 53.050 0.302 0.000 0.731 354 N CB 0.721 39.380 38.487 0.286 0.000 2.435 354 N HN 0.282 nan 8.380 nan 0.000 0.613 355 I N 0.379 121.017 120.570 0.113 0.000 2.194 355 I HA -0.245 3.924 4.170 -0.002 0.000 0.246 355 I C 1.397 177.574 176.117 0.100 0.000 1.093 355 I CA 1.187 62.511 61.300 0.040 0.000 1.355 355 I CB -0.437 37.604 38.000 0.068 0.000 1.046 355 I HN 0.495 nan 8.210 nan 0.000 0.413 359 T N -1.116 113.441 114.554 0.005 0.000 2.916 359 T HA 0.770 5.120 4.350 -0.002 0.000 0.292 359 T C -0.782 173.945 174.700 0.045 0.000 1.055 359 T CA -0.543 61.577 62.100 0.033 0.000 1.009 359 T CB 2.692 71.563 68.868 0.005 0.000 1.118 359 T HN 0.264 nan 8.240 nan 0.000 0.497 360 Q N 2.021 121.916 119.800 0.157 0.000 2.269 360 Q HA 0.308 4.647 4.340 -0.002 0.000 0.263 360 Q C -0.760 175.434 176.000 0.325 0.000 0.983 360 Q CA -0.626 55.296 55.803 0.199 0.000 0.777 360 Q CB 1.624 30.489 28.738 0.211 0.000 1.273 360 Q HN 0.781 nan 8.270 nan 0.000 0.440 361 Q N 2.278 122.232 119.800 0.257 0.000 2.354 361 Q HA 0.233 4.572 4.340 -0.002 0.000 0.244 361 Q C -0.903 175.326 176.000 0.381 0.000 0.969 361 Q CA -0.123 55.838 55.803 0.263 0.000 0.885 361 Q CB 1.255 30.095 28.738 0.169 0.000 1.241 361 Q HN 0.738 nan 8.270 nan 0.000 0.461 362 E N 2.757 123.094 120.200 0.228 0.000 2.182 362 E HA 0.377 4.726 4.350 -0.002 0.000 0.258 362 E C -2.415 174.145 176.600 -0.066 0.000 0.879 362 E CA -2.511 53.861 56.400 -0.046 0.000 0.754 362 E CB 1.627 31.205 29.700 -0.204 0.000 1.162 362 E HN 0.451 nan 8.360 nan 0.000 0.419 363 P HA 0.034 nan 4.420 nan 0.000 0.272 363 P C -0.795 176.484 177.300 -0.035 0.000 1.223 363 P CA -0.162 62.939 63.100 0.000 0.000 0.784 363 P CB 0.768 32.499 31.700 0.051 0.000 0.923 364 K N 2.313 122.706 120.400 -0.011 0.000 2.436 364 K HA 0.091 4.410 4.320 -0.002 0.000 0.275 364 K C 0.588 177.188 176.600 0.001 0.000 0.999 364 K CA 0.053 56.334 56.287 -0.010 0.000 0.980 364 K CB 0.273 32.775 32.500 0.003 0.000 0.919 364 K HN 0.383 nan 8.250 nan 0.000 0.484 365 R N 0.890 121.391 120.500 0.002 0.000 2.543 365 R HA 0.143 4.482 4.340 -0.002 0.000 0.277 365 R C -0.033 176.273 176.300 0.010 0.000 1.074 365 R CA -0.472 55.638 56.100 0.017 0.000 1.076 365 R CB 0.456 30.770 30.300 0.022 0.000 0.993 365 R HN 0.422 nan 8.270 nan 0.000 0.459 366 V N -0.598 119.319 119.914 0.005 0.000 2.656 366 V HA 0.950 5.069 4.120 -0.002 0.000 0.307 366 V C 0.343 176.430 176.094 -0.013 0.000 1.051 366 V CA -0.036 62.264 62.300 -0.001 0.000 0.893 366 V CB 1.316 33.141 31.823 0.002 0.000 0.999 366 V HN 1.021 nan 8.190 nan 0.000 0.426 367 G N 1.666 110.460 108.800 -0.010 0.000 2.685 367 G HA2 0.508 4.467 3.960 -0.002 0.000 0.387 367 G HA3 0.508 4.467 3.960 -0.002 0.000 0.387 367 G C 0.620 175.513 174.900 -0.011 0.000 1.324 367 G CA 0.068 45.159 45.100 -0.015 0.000 0.878 367 G HN 3.146 nan 8.290 nan 0.000 0.527 368 G N 0.000 108.792 108.800 -0.013 0.000 5.446 368 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 368 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 368 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 368 G HN 0.000 nan 8.290 nan 0.000 0.925