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 1chg_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGLSRIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE XXXXXXSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLXXXXXXX DATA SEQUENCE XXDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.132 174.090 0.071 0.000 1.270 1 c CA 0.000 56.365 56.329 0.060 0.000 1.963 1 c CB 0.000 42.530 42.510 0.033 0.000 2.134 2 G N -0.476 108.375 108.800 0.086 0.000 2.228 2 G HA2 -0.194 3.767 3.960 0.000 0.000 0.270 2 G HA3 -0.194 3.767 3.960 0.000 0.000 0.270 2 G C 0.066 175.154 174.900 0.313 0.000 0.976 2 G CA 0.634 45.833 45.100 0.164 0.000 0.636 2 G HN 1.871 nan 8.290 nan 0.000 0.542 3 V N 3.342 123.376 119.914 0.201 0.000 2.184 3 V HA 0.324 4.444 4.120 0.000 0.000 0.262 3 V C -1.323 174.858 176.094 0.144 0.000 1.209 3 V CA -1.287 61.114 62.300 0.168 0.000 1.070 3 V CB 0.719 32.594 31.823 0.087 0.000 1.244 3 V HN 0.219 nan 8.190 nan 0.000 0.477 4 P HA 0.135 nan 4.420 nan 0.000 0.267 4 P C 0.769 178.080 177.300 0.018 0.000 1.200 4 P CA 0.106 63.264 63.100 0.097 0.000 0.772 4 P CB 1.093 32.815 31.700 0.038 0.000 0.855 5 A N 2.518 125.324 122.820 -0.024 0.000 1.930 5 A HA 0.051 4.371 4.320 0.000 0.000 0.215 5 A C 0.764 178.314 177.584 -0.056 0.000 1.176 5 A CA 1.109 53.127 52.037 -0.031 0.000 0.632 5 A CB -0.480 18.499 19.000 -0.034 0.000 0.819 5 A HN 0.506 nan 8.150 nan 0.000 0.445 6 I N 0.066 120.576 120.570 -0.101 0.000 2.404 6 I HA 0.276 4.446 4.170 0.000 0.000 0.293 6 I C -0.308 175.704 176.117 -0.176 0.000 0.992 6 I CA -0.391 60.835 61.300 -0.123 0.000 1.149 6 I CB 1.802 39.716 38.000 -0.143 0.000 1.315 6 I HN 0.146 nan 8.210 nan 0.000 0.446 7 Q N 6.356 126.058 119.800 -0.163 0.000 2.257 7 Q HA 0.388 4.728 4.340 0.000 0.000 0.255 7 Q C -2.330 173.497 176.000 -0.289 0.000 0.920 7 Q CA -1.841 53.848 55.803 -0.191 0.000 0.927 7 Q CB 1.346 30.031 28.738 -0.088 0.000 1.229 7 Q HN 0.276 nan 8.270 nan 0.000 0.433 8 P HA -0.061 nan 4.420 nan 0.000 0.261 8 P C -0.639 176.513 177.300 -0.247 0.000 1.183 8 P CA 0.229 62.913 63.100 -0.694 0.000 0.761 8 P CB 0.327 31.244 31.700 -1.304 0.000 0.785 9 V N 5.615 125.438 119.914 -0.151 0.000 2.218 9 V HA 0.157 4.277 4.120 0.000 0.000 0.261 9 V C 0.294 176.401 176.094 0.022 0.000 1.142 9 V CA -0.186 62.089 62.300 -0.043 0.000 0.965 9 V CB -0.480 31.308 31.823 -0.058 0.000 1.190 9 V HN 0.343 nan 8.190 nan 0.000 0.478 10 L N 3.898 125.164 121.223 0.072 0.000 2.262 10 L HA 0.610 4.950 4.340 0.000 0.000 0.288 10 L C 0.682 177.599 176.870 0.079 0.000 1.035 10 L CA -0.021 54.888 54.840 0.114 0.000 0.820 10 L CB 1.261 43.427 42.059 0.179 0.000 1.204 10 L HN 0.626 nan 8.230 nan 0.000 0.424 11 S N 1.615 117.349 115.700 0.056 0.000 2.690 11 S HA 0.463 4.933 4.470 0.000 0.000 0.285 11 S C 1.283 175.906 174.600 0.038 0.000 1.135 11 S CA -0.039 58.185 58.200 0.039 0.000 1.020 11 S CB 1.299 64.514 63.200 0.026 0.000 1.159 11 S HN 0.643 nan 8.310 nan 0.000 0.534 12 G N 0.058 108.874 108.800 0.027 0.000 2.422 12 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 12 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 12 G C 1.260 176.170 174.900 0.017 0.000 1.146 12 G CA 0.771 45.884 45.100 0.021 0.000 0.769 12 G HN 0.564 nan 8.290 nan 0.000 0.547 13 L N 0.539 121.771 121.223 0.014 0.000 2.013 13 L HA -0.155 4.186 4.340 0.000 0.000 0.212 13 L C 3.112 179.987 176.870 0.007 0.000 1.073 13 L CA 1.176 56.021 54.840 0.009 0.000 0.753 13 L CB -0.641 41.422 42.059 0.006 0.000 0.890 13 L HN 0.205 nan 8.230 nan 0.000 0.432 14 S N -0.456 115.251 115.700 0.013 0.000 2.427 14 S HA -0.418 4.052 4.470 0.000 0.000 0.261 14 S C 2.472 177.074 174.600 0.003 0.000 1.091 14 S CA 2.829 61.036 58.200 0.011 0.000 1.251 14 S CB -0.575 62.645 63.200 0.033 0.000 1.160 14 S HN 0.556 nan 8.310 nan 0.000 0.436 15 R N 0.553 121.059 120.500 0.011 0.000 2.140 15 R HA -0.111 4.229 4.340 0.000 0.000 0.250 15 R C 1.157 177.458 176.300 0.002 0.000 1.150 15 R CA 1.948 58.053 56.100 0.008 0.000 0.966 15 R CB -1.290 nan 30.300 nan 0.000 0.869 15 R HN 0.412 nan 8.270 nan 0.000 0.445 16 I N -0.577 119.994 120.570 0.002 0.000 2.793 16 I HA 0.360 4.530 4.170 0.000 0.000 0.313 16 I C 1.906 178.021 176.117 -0.003 0.000 0.998 16 I CA -1.536 59.764 61.300 0.001 0.000 1.140 16 I CB 1.524 39.526 38.000 0.004 0.000 1.327 16 I HN 0.223 nan 8.210 nan 0.000 0.491 17 V N 3.843 123.756 119.914 -0.001 0.000 0.690 17 V HA -0.468 3.652 4.120 0.000 0.000 0.092 17 V C 1.250 177.341 176.094 -0.004 0.000 0.805 17 V CA 2.326 64.625 62.300 -0.001 0.000 3.103 17 V CB -1.381 30.443 31.823 0.002 0.000 0.206 17 V HN 0.883 nan 8.190 nan 0.000 0.121 18 N N 0.871 119.569 118.700 -0.004 0.000 2.280 18 N HA 0.421 5.161 4.740 0.000 0.000 0.192 18 N C 0.688 176.188 175.510 -0.017 0.000 1.109 18 N CA 1.284 54.330 53.050 -0.006 0.000 0.855 18 N CB 1.028 39.516 38.487 0.002 0.000 0.974 18 N HN 1.242 nan 8.380 nan 0.000 0.482 19 G N 1.206 109.997 108.800 -0.016 0.000 2.556 19 G HA2 -0.320 3.640 3.960 0.000 0.000 0.283 19 G HA3 -0.320 3.640 3.960 0.000 0.000 0.283 19 G C -0.279 174.611 174.900 -0.017 0.000 1.177 19 G CA 0.647 45.735 45.100 -0.020 0.000 0.978 19 G HN 0.518 nan 8.290 nan 0.000 0.554 20 E N -0.750 119.435 120.200 -0.025 0.000 2.460 20 E HA 0.652 5.002 4.350 0.000 0.000 0.277 20 E C -0.550 176.029 176.600 -0.035 0.000 1.010 20 E CA -0.467 55.921 56.400 -0.019 0.000 0.838 20 E CB 1.321 31.020 29.700 -0.003 0.000 1.448 20 E HN 0.818 nan 8.360 nan 0.000 0.462 21 E N 1.028 121.212 120.200 -0.027 0.000 2.197 21 E HA 0.524 4.874 4.350 0.000 0.000 0.281 21 E C -0.678 175.913 176.600 -0.015 0.000 0.995 21 E CA -0.747 55.631 56.400 -0.037 0.000 0.808 21 E CB 1.254 30.934 29.700 -0.033 0.000 1.093 21 E HN 0.640 nan 8.360 nan 0.000 0.394 22 A N 3.357 126.170 122.820 -0.012 0.000 2.280 22 A HA 0.327 4.647 4.320 0.000 0.000 0.268 22 A C -0.223 177.316 177.584 -0.074 0.000 1.111 22 A CA -0.595 51.434 52.037 -0.013 0.000 0.814 22 A CB 0.680 19.717 19.000 0.061 0.000 1.093 22 A HN 0.496 nan 8.150 nan 0.000 0.498 23 V N 2.695 122.536 119.914 -0.122 0.000 2.320 23 V HA 0.247 4.367 4.120 0.000 0.000 0.265 23 V C -2.112 173.863 176.094 -0.199 0.000 1.048 23 V CA -1.467 60.746 62.300 -0.146 0.000 0.865 23 V CB 0.284 31.993 31.823 -0.190 0.000 1.043 23 V HN 0.762 nan 8.190 nan 0.000 0.474 24 P HA -0.076 nan 4.420 nan 0.000 0.268 24 P C 1.173 178.362 177.300 -0.185 0.000 1.171 24 P CA 1.666 64.687 63.100 -0.131 0.000 0.761 24 P CB 0.394 32.051 31.700 -0.073 0.000 0.786 25 G N 1.167 109.850 108.800 -0.195 0.000 2.220 25 G HA2 -0.362 3.598 3.960 0.000 0.000 0.269 25 G HA3 -0.362 3.598 3.960 0.000 0.000 0.269 25 G C 1.505 176.187 174.900 -0.364 0.000 0.977 25 G CA 0.728 45.689 45.100 -0.231 0.000 0.634 25 G HN 0.601 nan 8.290 nan 0.000 0.539 26 S N -0.735 114.697 115.700 -0.446 0.000 2.359 26 S HA -0.079 4.391 4.470 0.000 0.000 0.222 26 S C 0.949 174.880 174.600 -1.115 0.000 1.038 26 S CA 1.904 59.637 58.200 -0.778 0.000 1.051 26 S CB -0.200 62.577 63.200 -0.704 0.000 0.944 26 S HN 0.666 nan 8.310 nan 0.000 0.433 27 W N 1.848 122.770 121.300 -0.631 0.000 1.853 27 W HA 0.419 5.079 4.660 -0.001 0.000 0.290 27 W C -2.044 173.745 176.519 -1.217 0.000 0.821 27 W CA -1.780 54.908 57.345 -1.095 0.000 2.222 27 W CB 0.322 29.314 29.460 -0.779 0.000 2.392 27 W HN 0.219 nan 8.180 nan 0.000 0.420 28 P HA -0.261 nan 4.420 nan 0.000 0.220 28 P C 0.755 177.880 177.300 -0.292 0.000 1.144 28 P CA 2.066 64.843 63.100 -0.538 0.000 0.808 28 P CB -0.071 31.415 31.700 -0.356 0.000 0.763 29 W N -1.486 119.833 121.300 0.032 0.000 3.103 29 W HA 0.424 5.083 4.660 -0.001 0.000 0.325 29 W C 0.556 177.129 176.519 0.089 0.000 1.170 29 W CA -0.778 56.599 57.345 0.054 0.000 1.712 29 W CB -1.403 28.087 29.460 0.050 0.000 1.068 29 W HN -0.175 nan 8.180 nan 0.000 0.592 30 Q N 2.352 122.107 119.800 -0.076 0.000 2.286 30 Q HA 0.230 4.570 4.340 0.000 0.000 0.290 30 Q C -0.049 176.074 176.000 0.205 0.000 1.049 30 Q CA 0.334 56.193 55.803 0.093 0.000 0.923 30 Q CB 0.997 29.719 28.738 -0.026 0.000 1.183 30 Q HN 0.229 nan 8.270 nan 0.000 0.383 31 V N 0.293 120.357 119.914 0.250 0.000 3.001 31 V HA 0.780 4.900 4.120 0.000 0.000 0.314 31 V C -0.716 175.460 176.094 0.137 0.000 1.099 31 V CA -0.706 61.695 62.300 0.168 0.000 0.989 31 V CB 2.493 34.394 31.823 0.131 0.000 1.040 31 V HN 0.665 nan 8.190 nan 0.000 0.434 32 S N 2.739 118.399 115.700 -0.067 0.000 2.621 32 S HA 0.929 5.399 4.470 0.000 0.000 0.302 32 S C -0.933 173.601 174.600 -0.109 0.000 1.093 32 S CA -0.543 57.525 58.200 -0.221 0.000 1.017 32 S CB 1.374 64.281 63.200 -0.489 0.000 1.077 32 S HN 0.727 nan 8.310 nan 0.000 0.517 33 L N 2.228 123.387 121.223 -0.108 0.000 2.476 33 L HA 0.419 4.759 4.340 0.000 0.000 0.269 33 L C -0.346 176.553 176.870 0.049 0.000 0.965 33 L CA -0.164 54.600 54.840 -0.127 0.000 0.845 33 L CB 1.891 43.812 42.059 -0.229 0.000 1.259 33 L HN 0.568 nan 8.230 nan 0.000 0.403 34 Q N 1.784 121.691 119.800 0.177 0.000 2.222 34 Q HA 0.386 4.726 4.340 0.000 0.000 0.252 34 Q C -0.900 175.281 176.000 0.301 0.000 0.926 34 Q CA -0.896 55.052 55.803 0.240 0.000 0.899 34 Q CB 2.253 31.036 28.738 0.075 0.000 1.250 34 Q HN 0.633 nan 8.270 nan 0.000 0.441 35 D N 0.366 120.936 120.400 0.283 0.000 2.511 35 D HA 0.088 4.728 4.640 0.000 0.000 0.276 35 D C 0.359 176.712 176.300 0.087 0.000 1.220 35 D CA -0.450 53.638 54.000 0.146 0.000 1.077 35 D CB 0.604 41.448 40.800 0.073 0.000 1.126 35 D HN 0.315 nan 8.370 nan 0.000 0.583 36 K N -1.188 119.231 120.400 0.031 0.000 2.152 36 K HA -0.083 4.237 4.320 0.000 0.000 0.206 36 K C 1.300 177.920 176.600 0.032 0.000 1.048 36 K CA 1.691 57.990 56.287 0.021 0.000 0.933 36 K CB -0.483 32.014 32.500 -0.006 0.000 0.721 36 K HN 0.646 nan 8.250 nan 0.000 0.447 37 T N -2.280 112.304 114.554 0.050 0.000 3.243 37 T HA 0.331 4.681 4.350 0.000 0.000 0.264 37 T C 0.812 175.567 174.700 0.091 0.000 1.000 37 T CA -0.138 61.997 62.100 0.058 0.000 0.901 37 T CB 0.536 69.428 68.868 0.040 0.000 1.083 37 T HN 0.316 nan 8.240 nan 0.000 0.559 38 G N 1.494 110.352 108.800 0.097 0.000 2.256 38 G HA2 -0.214 3.746 3.960 0.000 0.000 0.272 38 G HA3 -0.214 3.746 3.960 0.000 0.000 0.272 38 G C -0.369 174.598 174.900 0.111 0.000 1.076 38 G CA -0.157 44.984 45.100 0.068 0.000 0.882 38 G HN 0.714 nan 8.290 nan 0.000 0.497 39 F N 2.239 122.225 119.950 0.059 0.000 2.458 39 F HA 0.695 5.221 4.527 -0.001 0.000 0.336 39 F C 0.151 176.069 175.800 0.196 0.000 1.114 39 F CA -1.525 56.527 58.000 0.087 0.000 0.987 39 F CB 1.250 40.278 39.000 0.047 0.000 1.130 39 F HN 0.329 nan 8.300 nan 0.000 0.458 40 H N 7.040 125.423 119.070 -1.144 0.000 2.466 40 H HA 0.295 4.851 4.556 -0.001 0.000 0.338 40 H C -0.965 173.895 175.328 -0.780 0.000 1.091 40 H CA -0.556 55.112 56.048 -0.633 0.000 1.207 40 H CB 1.381 30.837 29.762 -0.510 0.000 1.466 40 H HN 0.832 nan 8.280 nan 0.000 0.493 41 F N 1.737 121.294 119.950 -0.655 0.000 2.815 41 F HA 0.449 4.975 4.527 -0.002 0.000 0.328 41 F C -0.708 174.935 175.800 -0.263 0.000 0.982 41 F CA -0.494 57.339 58.000 -0.278 0.000 1.154 41 F CB 0.470 39.604 39.000 0.223 0.000 0.980 41 F HN 0.331 nan 8.300 nan 0.000 0.603 42 c N 1.036 119.062 118.600 -0.958 0.000 3.086 42 c HA 0.865 5.436 4.570 0.000 0.000 0.311 42 c C 0.606 174.499 174.090 -0.328 0.000 1.260 42 c CA -0.150 55.797 56.329 -0.636 0.000 1.426 42 c CB 1.082 43.091 42.510 -0.835 0.000 1.826 42 c HN 0.780 nan 8.230 nan 0.000 0.474 43 G N 0.323 109.102 108.800 -0.035 0.000 3.195 43 G HA2 0.917 4.877 3.960 0.000 0.000 0.217 43 G HA3 0.917 4.877 3.960 0.000 0.000 0.217 43 G C -0.389 174.552 174.900 0.070 0.000 1.166 43 G CA 0.083 45.213 45.100 0.050 0.000 0.812 43 G HN 1.539 nan 8.290 nan 0.000 0.617 44 G N -1.741 107.143 108.800 0.140 0.000 2.315 44 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 44 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 44 G C -1.315 173.717 174.900 0.219 0.000 1.300 44 G CA 0.187 45.370 45.100 0.137 0.000 0.843 44 G HN 1.130 nan 8.290 nan 0.000 0.527 45 S N -0.788 115.040 115.700 0.215 0.000 2.568 45 S HA 0.778 5.248 4.470 0.000 0.000 0.302 45 S C -0.374 174.384 174.600 0.263 0.000 1.082 45 S CA -0.641 57.742 58.200 0.305 0.000 1.009 45 S CB 1.618 64.945 63.200 0.212 0.000 1.069 45 S HN 0.593 nan 8.310 nan 0.000 0.500 46 L N 2.785 124.205 121.223 0.328 0.000 2.309 46 L HA 0.556 4.896 4.340 0.000 0.000 0.282 46 L C 0.801 177.816 176.870 0.243 0.000 1.036 46 L CA -0.498 54.523 54.840 0.302 0.000 0.806 46 L CB 1.094 43.365 42.059 0.353 0.000 1.220 46 L HN 0.790 nan 8.230 nan 0.000 0.429 47 I N -0.948 119.759 120.570 0.229 0.000 4.456 47 I HA 0.317 4.487 4.170 0.000 0.000 0.329 47 I C -0.014 176.253 176.117 0.250 0.000 1.313 47 I CA -0.133 61.257 61.300 0.149 0.000 1.205 47 I CB 0.681 38.736 38.000 0.092 0.000 1.179 47 I HN 0.746 nan 8.210 nan 0.000 0.419 48 N N -0.066 118.840 118.700 0.342 0.000 3.106 48 N HA 0.176 4.916 4.740 0.000 0.000 0.253 48 N C -0.048 175.612 175.510 0.251 0.000 1.506 48 N CA -0.635 52.620 53.050 0.341 0.000 0.876 48 N CB 0.705 39.309 38.487 0.196 0.000 1.452 48 N HN -0.018 nan 8.380 nan 0.000 0.542 49 E N -0.669 119.421 120.200 -0.183 0.000 2.204 49 E HA -0.077 4.273 4.350 0.000 0.000 0.194 49 E C 0.022 176.557 176.600 -0.109 0.000 0.989 49 E CA 0.963 57.107 56.400 -0.427 0.000 0.824 49 E CB -0.249 29.088 29.700 -0.604 0.000 0.756 49 E HN 0.494 nan 8.360 nan 0.000 0.477 50 N N -0.843 117.858 118.700 0.002 0.000 2.197 50 N HA 0.053 4.793 4.740 0.000 0.000 0.201 50 N C -0.443 174.972 175.510 -0.159 0.000 1.148 50 N CA 0.217 53.224 53.050 -0.072 0.000 0.883 50 N CB 0.515 38.961 38.487 -0.068 0.000 1.012 50 N HN 0.058 nan 8.380 nan 0.000 0.507 51 W N 0.296 121.621 121.300 0.041 0.000 2.962 51 W HA 0.624 5.289 4.660 0.007 0.000 0.341 51 W C -0.516 176.060 176.519 0.095 0.000 1.155 51 W CA -0.567 56.811 57.345 0.056 0.000 1.165 51 W CB 1.205 30.672 29.460 0.012 0.000 1.435 51 W HN -0.458 nan 8.180 nan 0.000 0.546 52 V N 2.290 122.410 119.914 0.343 0.000 2.841 52 V HA 0.587 4.707 4.120 0.000 0.000 0.310 52 V C -1.105 175.160 176.094 0.285 0.000 1.090 52 V CA -1.210 61.240 62.300 0.250 0.000 0.930 52 V CB 2.030 33.961 31.823 0.181 0.000 1.014 52 V HN 0.334 nan 8.190 nan 0.000 0.425 53 V N 3.857 123.904 119.914 0.222 0.000 2.513 53 V HA 0.913 5.034 4.120 0.000 0.000 0.299 53 V C -0.187 176.002 176.094 0.158 0.000 1.035 53 V CA 0.623 63.045 62.300 0.203 0.000 0.889 53 V CB 1.821 33.739 31.823 0.157 0.000 0.988 53 V HN 1.132 nan 8.190 nan 0.000 0.440 54 T N 4.122 118.749 114.554 0.121 0.000 2.637 54 T HA 0.745 5.095 4.350 0.000 0.000 0.303 54 T C -0.569 174.145 174.700 0.024 0.000 1.288 54 T CA 0.153 62.293 62.100 0.066 0.000 1.040 54 T CB 1.342 70.227 68.868 0.028 0.000 1.644 54 T HN 1.396 nan 8.240 nan 0.000 0.480 55 A N 0.075 122.884 122.820 -0.019 0.000 2.271 55 A HA 0.799 5.119 4.320 0.000 0.000 0.288 55 A C 1.238 178.695 177.584 -0.212 0.000 1.094 55 A CA 0.301 52.292 52.037 -0.076 0.000 0.828 55 A CB 0.346 19.396 19.000 0.084 0.000 1.091 55 A HN 1.201 nan 8.150 nan 0.000 0.493 56 A N -0.229 122.387 122.820 -0.340 0.000 1.997 56 A HA 0.073 4.393 4.320 0.000 0.000 0.212 56 A C 1.743 179.145 177.584 -0.303 0.000 1.178 56 A CA 1.077 52.801 52.037 -0.522 0.000 0.698 56 A CB -0.855 17.442 19.000 -1.172 0.000 0.842 56 A HN 1.051 nan 8.150 nan 0.000 0.458 57 H N -0.400 118.632 119.070 -0.062 0.000 2.457 57 H HA -0.170 4.387 4.556 0.001 0.000 0.297 57 H C 1.828 177.228 175.328 0.120 0.000 1.092 57 H CA 1.726 57.855 56.048 0.135 0.000 1.309 57 H CB -1.301 28.558 29.762 0.162 0.000 1.382 57 H HN 0.393 nan 8.280 nan 0.000 0.535 58 c N 1.195 119.416 118.600 -0.633 0.000 2.409 58 c HA 0.036 4.606 4.570 0.000 0.000 0.284 58 c C 2.359 176.543 174.090 0.155 0.000 1.354 58 c CA 0.945 57.171 56.329 -0.171 0.000 1.787 58 c CB -1.537 40.908 42.510 -0.110 0.000 1.900 58 c HN 0.907 nan 8.230 nan 0.000 0.520 59 G N 0.606 109.426 108.800 0.033 0.000 2.380 59 G HA2 -0.265 3.695 3.960 0.000 0.000 0.298 59 G HA3 -0.265 3.695 3.960 0.000 0.000 0.298 59 G C 0.384 175.309 174.900 0.042 0.000 0.989 59 G CA 0.650 45.780 45.100 0.049 0.000 0.836 59 G HN 0.734 nan 8.290 nan 0.000 0.511 60 V N -0.126 119.857 119.914 0.115 0.000 2.780 60 V HA 0.363 4.483 4.120 0.000 0.000 0.301 60 V C 0.934 177.068 176.094 0.067 0.000 1.168 60 V CA 1.960 64.361 62.300 0.167 0.000 1.305 60 V CB 1.049 32.990 31.823 0.198 0.000 0.858 60 V HN 0.808 nan 8.190 nan 0.000 0.502 61 T N 3.116 117.699 114.554 0.048 0.000 2.804 61 T HA 0.446 4.796 4.350 0.000 0.000 0.290 61 T C 0.753 175.456 174.700 0.004 0.000 1.099 61 T CA 0.129 62.230 62.100 0.002 0.000 1.011 61 T CB 1.784 70.637 68.868 -0.025 0.000 1.291 61 T HN 0.916 nan 8.240 nan 0.000 0.523 62 T N 0.057 114.597 114.554 -0.023 0.000 3.252 62 T HA 0.174 4.524 4.350 0.000 0.000 0.250 62 T C 0.895 175.586 174.700 -0.015 0.000 1.123 62 T CA 0.380 62.463 62.100 -0.027 0.000 1.006 62 T CB -0.544 68.297 68.868 -0.044 0.000 0.992 62 T HN 0.519 nan 8.240 nan 0.000 0.547 63 S N 0.023 115.719 115.700 -0.007 0.000 2.661 63 S HA 0.372 4.843 4.470 0.000 0.000 0.245 63 S C -0.880 173.733 174.600 0.020 0.000 1.117 63 S CA -0.896 57.304 58.200 -0.001 0.000 1.091 63 S CB 0.179 63.371 63.200 -0.013 0.000 0.887 63 S HN 0.237 nan 8.310 nan 0.000 0.491 64 D N 1.226 121.657 120.400 0.051 0.000 2.228 64 D HA 0.604 5.244 4.640 0.000 0.000 0.247 64 D C -0.530 175.827 176.300 0.094 0.000 0.995 64 D CA -0.417 53.653 54.000 0.116 0.000 0.903 64 D CB 2.152 43.080 40.800 0.214 0.000 1.205 64 D HN 0.133 nan 8.370 nan 0.000 0.459 65 V N 1.117 121.095 119.914 0.106 0.000 2.680 65 V HA 0.295 4.415 4.120 0.000 0.000 0.309 65 V C -0.003 176.118 176.094 0.044 0.000 1.052 65 V CA -0.912 61.420 62.300 0.055 0.000 0.908 65 V CB 2.230 34.078 31.823 0.042 0.000 1.001 65 V HN 0.278 nan 8.190 nan 0.000 0.431 66 V N 4.558 124.490 119.914 0.030 0.000 2.432 66 V HA 0.296 4.416 4.120 0.000 0.000 0.271 66 V C -0.019 176.080 176.094 0.009 0.000 1.046 66 V CA -0.322 61.993 62.300 0.025 0.000 0.945 66 V CB 1.355 33.203 31.823 0.041 0.000 0.992 66 V HN 0.574 nan 8.190 nan 0.000 0.471 67 V N 5.134 125.039 119.914 -0.016 0.000 2.293 67 V HA 0.728 4.848 4.120 0.000 0.000 0.275 67 V C 0.343 176.425 176.094 -0.020 0.000 1.021 67 V CA -0.268 62.005 62.300 -0.044 0.000 0.815 67 V CB 1.247 33.001 31.823 -0.116 0.000 1.025 67 V HN 0.986 nan 8.190 nan 0.000 0.448 68 A N 3.936 126.761 122.820 0.009 0.000 2.343 68 A HA 0.990 5.310 4.320 0.000 0.000 0.316 68 A C 0.485 178.090 177.584 0.035 0.000 1.104 68 A CA 0.232 52.295 52.037 0.044 0.000 0.768 68 A CB 1.435 20.487 19.000 0.086 0.000 1.213 68 A HN 1.788 nan 8.150 nan 0.000 0.456 69 G N 0.241 109.066 108.800 0.042 0.000 2.464 69 G HA2 0.609 4.570 3.960 0.000 0.000 0.216 69 G HA3 0.609 4.570 3.960 0.000 0.000 0.216 69 G C -0.100 174.824 174.900 0.041 0.000 1.186 69 G CA 0.568 45.685 45.100 0.028 0.000 1.010 69 G HN 2.695 nan 8.290 nan 0.000 0.585 78 E N 0.707 120.902 120.200 -0.008 0.000 2.294 78 E HA 0.331 4.682 4.350 0.000 0.000 0.272 78 E C -0.750 175.847 176.600 -0.005 0.000 0.896 78 E CA -0.647 55.747 56.400 -0.009 0.000 0.802 78 E CB 1.846 31.539 29.700 -0.012 0.000 1.267 78 E HN 0.621 nan 8.360 nan 0.000 0.406 79 K N 3.814 124.212 120.400 -0.004 0.000 2.476 79 K HA 0.189 4.509 4.320 0.000 0.000 0.196 79 K C -0.142 176.461 176.600 0.004 0.000 1.025 79 K CA -0.038 56.249 56.287 0.000 0.000 1.138 79 K CB 0.300 32.798 32.500 -0.002 0.000 0.860 79 K HN 0.533 nan 8.250 nan 0.000 0.515 80 I N 2.150 122.720 120.570 -0.001 0.000 2.499 80 I HA 0.087 4.257 4.170 0.000 0.000 0.296 80 I C -0.308 175.812 176.117 0.006 0.000 0.992 80 I CA -0.720 60.579 61.300 -0.001 0.000 1.297 80 I CB 1.717 39.706 38.000 -0.019 0.000 1.410 80 I HN 0.186 nan 8.210 nan 0.000 0.507 81 Q N 5.562 125.370 119.800 0.014 0.000 2.325 81 Q HA 0.378 4.718 4.340 0.000 0.000 0.262 81 Q C -0.845 175.161 176.000 0.009 0.000 0.968 81 Q CA -0.599 55.215 55.803 0.019 0.000 0.877 81 Q CB 2.110 30.873 28.738 0.041 0.000 1.253 81 Q HN 0.336 nan 8.270 nan 0.000 0.448 82 K N 3.275 123.676 120.400 0.003 0.000 2.265 82 K HA 0.465 4.785 4.320 0.000 0.000 0.267 82 K C -1.306 175.297 176.600 0.005 0.000 0.994 82 K CA -0.404 55.882 56.287 -0.002 0.000 0.860 82 K CB 0.722 33.218 32.500 -0.007 0.000 1.099 82 K HN 0.533 nan 8.250 nan 0.000 0.448 83 L N 4.103 125.331 121.223 0.008 0.000 2.356 83 L HA 0.421 4.761 4.340 0.000 0.000 0.277 83 L C -0.272 176.598 176.870 0.001 0.000 0.996 83 L CA -0.701 54.141 54.840 0.004 0.000 0.822 83 L CB 1.790 43.857 42.059 0.015 0.000 1.256 83 L HN 0.421 nan 8.230 nan 0.000 0.413 84 K N 3.322 123.717 120.400 -0.009 0.000 2.118 84 K HA 0.528 4.848 4.320 0.000 0.000 0.267 84 K C -0.538 176.050 176.600 -0.021 0.000 0.991 84 K CA -0.662 55.620 56.287 -0.008 0.000 0.916 84 K CB 1.729 34.221 32.500 -0.014 0.000 1.041 84 K HN 0.455 nan 8.250 nan 0.000 0.455 85 I N 2.064 122.626 120.570 -0.014 0.000 2.474 85 I HA -0.003 4.167 4.170 0.000 0.000 0.287 85 I C 1.023 177.111 176.117 -0.049 0.000 1.048 85 I CA 0.158 61.437 61.300 -0.035 0.000 1.383 85 I CB 1.602 39.596 38.000 -0.010 0.000 1.412 85 I HN 0.804 nan 8.210 nan 0.000 0.531 86 A N 6.311 129.087 122.820 -0.074 0.000 1.920 86 A HA 0.180 4.500 4.320 0.000 0.000 0.209 86 A C 0.834 178.366 177.584 -0.087 0.000 1.229 86 A CA 0.729 52.723 52.037 -0.072 0.000 0.671 86 A CB 0.386 19.336 19.000 -0.083 0.000 0.886 86 A HN 0.709 nan 8.150 nan 0.000 0.461 87 K N -1.219 119.113 120.400 -0.112 0.000 2.533 87 K HA 0.590 4.910 4.320 0.000 0.000 0.272 87 K C -2.254 174.113 176.600 -0.388 0.000 0.985 87 K CA -0.492 55.633 56.287 -0.270 0.000 0.876 87 K CB 2.283 34.627 32.500 -0.261 0.000 1.452 87 K HN -0.008 nan 8.250 nan 0.000 0.439 88 V N 3.321 122.848 119.914 -0.645 0.000 2.525 88 V HA 0.451 4.571 4.120 0.000 0.000 0.299 88 V C -1.213 174.420 176.094 -0.768 0.000 1.034 88 V CA -0.727 61.326 62.300 -0.411 0.000 0.863 88 V CB 1.219 32.938 31.823 -0.174 0.000 0.999 88 V HN 0.580 nan 8.190 nan 0.000 0.423 89 F N 4.164 124.225 119.950 0.184 0.000 2.334 89 F HA 0.578 5.101 4.527 -0.006 0.000 0.365 89 F C 0.320 176.305 175.800 0.308 0.000 1.124 89 F CA -0.539 57.617 58.000 0.262 0.000 1.166 89 F CB 0.548 39.720 39.000 0.287 0.000 1.355 89 F HN 0.346 nan 8.300 nan 0.000 0.532 90 K N 2.820 123.429 120.400 0.349 0.000 2.221 90 K HA 0.464 4.784 4.320 0.000 0.000 0.243 90 K C -1.225 175.564 176.600 0.316 0.000 0.968 90 K CA -0.805 55.627 56.287 0.242 0.000 0.846 90 K CB 1.750 34.318 32.500 0.113 0.000 1.141 90 K HN 0.607 nan 8.250 nan 0.000 0.434 91 N N 0.580 119.343 118.700 0.105 0.000 2.225 91 N HA 0.035 4.776 4.740 0.000 0.000 0.298 91 N C -0.015 175.487 175.510 -0.012 0.000 1.076 91 N CA -0.373 52.703 53.050 0.043 0.000 0.792 91 N CB 2.069 40.158 38.487 -0.663 0.000 1.498 91 N HN 0.612 nan 8.380 nan 0.000 0.474 92 S N 1.750 117.466 115.700 0.027 0.000 2.488 92 S HA -0.144 4.326 4.470 0.000 0.000 0.246 92 S C 0.732 175.333 174.600 0.001 0.000 0.992 92 S CA 1.401 59.625 58.200 0.039 0.000 0.963 92 S CB -0.278 62.959 63.200 0.060 0.000 0.754 92 S HN 0.672 nan 8.310 nan 0.000 0.519 93 K N -0.147 120.225 120.400 -0.048 0.000 2.446 93 K HA 0.130 4.450 4.320 0.000 0.000 0.203 93 K C -0.148 176.464 176.600 0.021 0.000 1.027 93 K CA -0.489 55.771 56.287 -0.044 0.000 1.166 93 K CB -0.165 32.301 32.500 -0.056 0.000 0.869 93 K HN 0.331 nan 8.250 nan 0.000 0.504 94 Y N 3.654 123.896 120.300 -0.097 0.000 2.576 94 Y HA 0.055 4.605 4.550 0.000 0.000 0.348 94 Y C -0.547 175.331 175.900 -0.037 0.000 1.212 94 Y CA -1.156 56.904 58.100 -0.066 0.000 1.683 94 Y CB -0.458 37.974 38.460 -0.047 0.000 1.484 94 Y HN 0.149 nan 8.280 nan 0.000 0.477 95 N N 2.796 121.293 118.700 -0.338 0.000 2.424 95 N HA 0.111 4.851 4.740 0.000 0.000 0.271 95 N C -0.030 175.105 175.510 -0.626 0.000 0.985 95 N CA -0.038 52.758 53.050 -0.423 0.000 0.921 95 N CB 1.788 40.171 38.487 -0.175 0.000 1.149 95 N HN 0.528 nan 8.380 nan 0.000 0.492 96 S N 3.382 118.695 115.700 -0.646 0.000 2.425 96 S HA 0.091 4.562 4.470 0.000 0.000 0.225 96 S C 1.887 176.337 174.600 -0.250 0.000 1.024 96 S CA 0.152 58.066 58.200 -0.476 0.000 0.951 96 S CB 0.034 63.067 63.200 -0.278 0.000 0.796 96 S HN 0.574 nan 8.310 nan 0.000 0.498 97 L N 1.481 122.583 121.223 -0.202 0.000 2.079 97 L HA -0.132 4.208 4.340 0.000 0.000 0.210 97 L C 2.748 179.526 176.870 -0.153 0.000 1.081 97 L CA 1.692 56.446 54.840 -0.143 0.000 0.752 97 L CB -0.980 41.008 42.059 -0.117 0.000 0.896 97 L HN 0.483 nan 8.230 nan 0.000 0.433 98 T N -4.083 110.372 114.554 -0.166 0.000 2.990 98 T HA 0.203 4.553 4.350 0.000 0.000 0.250 98 T C 1.032 175.640 174.700 -0.153 0.000 1.041 98 T CA -0.161 61.849 62.100 -0.149 0.000 1.010 98 T CB 0.174 68.987 68.868 -0.092 0.000 1.003 98 T HN 0.205 nan 8.240 nan 0.000 0.499 99 I N 1.295 121.755 120.570 -0.184 0.000 6.214 99 I HA -0.191 3.979 4.170 0.000 0.000 0.126 99 I C -0.334 175.850 176.117 0.111 0.000 1.821 99 I CA -0.035 61.247 61.300 -0.029 0.000 2.045 99 I CB -2.018 35.924 38.000 -0.096 0.000 3.452 99 I HN 0.338 nan 8.210 nan 0.000 0.172 100 N N 2.093 120.847 118.700 0.090 0.000 2.335 100 N HA 0.402 5.142 4.740 0.000 0.000 0.304 100 N C 0.298 175.889 175.510 0.136 0.000 1.135 100 N CA -0.399 52.709 53.050 0.098 0.000 0.817 100 N CB 1.107 39.622 38.487 0.046 0.000 1.294 100 N HN 0.234 nan 8.380 nan 0.000 0.497 101 N N 0.735 119.479 118.700 0.072 0.000 2.727 101 N HA -0.242 4.498 4.740 0.000 0.000 0.249 101 N C -1.060 174.470 175.510 0.033 0.000 1.048 101 N CA 0.594 53.651 53.050 0.011 0.000 0.714 101 N CB -0.925 37.538 38.487 -0.039 0.000 0.959 101 N HN 0.629 nan 8.380 nan 0.000 0.544 102 D N 1.324 121.785 120.400 0.103 0.000 2.545 102 D HA 0.325 4.965 4.640 0.000 0.000 0.227 102 D C 0.034 176.291 176.300 -0.072 0.000 1.150 102 D CA 0.041 54.068 54.000 0.045 0.000 1.046 102 D CB -0.166 40.766 40.800 0.220 0.000 1.098 102 D HN 0.458 nan 8.370 nan 0.000 0.502 103 I N 1.559 122.023 120.570 -0.177 0.000 2.619 103 I HA 0.461 4.632 4.170 0.000 0.000 0.292 103 I C -1.400 174.669 176.117 -0.081 0.000 1.100 103 I CA -0.376 60.849 61.300 -0.124 0.000 1.043 103 I CB 2.138 40.087 38.000 -0.085 0.000 1.239 103 I HN 0.056 nan 8.210 nan 0.000 0.420 104 T N 7.378 121.993 114.554 0.102 0.000 3.172 104 T HA 0.432 4.782 4.350 0.000 0.000 0.320 104 T C -0.869 174.026 174.700 0.325 0.000 1.085 104 T CA -0.379 61.861 62.100 0.233 0.000 1.052 104 T CB 1.554 70.475 68.868 0.089 0.000 1.107 104 T HN 0.384 nan 8.240 nan 0.000 0.458 105 L N 3.597 125.107 121.223 0.479 0.000 2.334 105 L HA 0.696 5.036 4.340 0.000 0.000 0.275 105 L C -0.871 176.360 176.870 0.600 0.000 1.036 105 L CA -1.004 54.151 54.840 0.525 0.000 0.807 105 L CB 1.090 43.414 42.059 0.441 0.000 1.231 105 L HN 0.401 nan 8.230 nan 0.000 0.438 106 L N 3.107 124.644 121.223 0.523 0.000 2.385 106 L HA 0.475 4.816 4.340 0.000 0.000 0.273 106 L C -0.609 176.211 176.870 -0.083 0.000 0.990 106 L CA -0.877 54.138 54.840 0.291 0.000 0.821 106 L CB 1.884 44.024 42.059 0.136 0.000 1.279 106 L HN 0.515 nan 8.230 nan 0.000 0.412 107 K N 3.189 123.456 120.400 -0.221 0.000 2.276 107 K HA 0.461 4.782 4.320 0.000 0.000 0.285 107 K C -0.875 175.523 176.600 -0.337 0.000 1.062 107 K CA -0.764 55.069 56.287 -0.756 0.000 0.918 107 K CB 1.401 33.551 32.500 -0.583 0.000 1.055 107 K HN 0.284 nan 8.250 nan 0.000 0.477 108 L N 1.834 122.878 121.223 -0.299 0.000 2.350 108 L HA 0.108 4.449 4.340 0.000 0.000 0.275 108 L C 1.621 178.401 176.870 -0.150 0.000 1.099 108 L CA 0.398 55.145 54.840 -0.156 0.000 0.808 108 L CB 1.443 43.445 42.059 -0.096 0.000 1.149 108 L HN 0.600 nan 8.230 nan 0.000 0.442 109 S N 0.263 115.906 115.700 -0.095 0.000 2.387 109 S HA -0.118 4.352 4.470 0.000 0.000 0.230 109 S C 0.616 175.177 174.600 -0.064 0.000 1.035 109 S CA 1.544 59.700 58.200 -0.074 0.000 1.014 109 S CB -0.138 63.034 63.200 -0.047 0.000 0.836 109 S HN 0.784 nan 8.310 nan 0.000 0.466 110 T N 1.484 116.003 114.554 -0.058 0.000 2.965 110 T HA 0.617 4.967 4.350 0.000 0.000 0.306 110 T C -0.294 174.376 174.700 -0.051 0.000 0.991 110 T CA -0.310 61.761 62.100 -0.049 0.000 1.001 110 T CB 1.472 70.322 68.868 -0.030 0.000 0.984 110 T HN 0.388 nan 8.240 nan 0.000 0.446 111 A N 2.776 125.557 122.820 -0.064 0.000 2.606 111 A HA 0.302 4.622 4.320 0.000 0.000 0.224 111 A C 0.797 178.354 177.584 -0.045 0.000 1.349 111 A CA 0.504 52.497 52.037 -0.073 0.000 1.243 111 A CB -0.195 18.757 19.000 -0.080 0.000 1.027 111 A HN 1.240 nan 8.150 nan 0.000 0.488 112 A N 1.992 124.776 122.820 -0.061 0.000 2.289 112 A HA 0.551 4.871 4.320 0.000 0.000 0.298 112 A C 0.610 178.176 177.584 -0.031 0.000 1.208 112 A CA 0.459 52.507 52.037 0.018 0.000 0.845 112 A CB 0.415 19.509 19.000 0.156 0.000 1.125 112 A HN 1.562 nan 8.150 nan 0.000 0.517 113 S N 3.081 118.837 115.700 0.093 0.000 2.835 113 S HA 0.460 4.931 4.470 0.000 0.000 0.286 113 S C -0.528 174.248 174.600 0.294 0.000 1.194 113 S CA -0.462 57.806 58.200 0.112 0.000 1.031 113 S CB -0.881 62.363 63.200 0.073 0.000 1.216 113 S HN 0.404 nan 8.310 nan 0.000 0.502 114 F N 3.565 123.540 119.950 0.041 0.000 2.538 114 F HA 0.361 4.890 4.527 0.004 0.000 0.371 114 F C 1.323 177.144 175.800 0.036 0.000 1.087 114 F CA -0.468 57.561 58.000 0.048 0.000 1.250 114 F CB 0.524 39.558 39.000 0.057 0.000 1.110 114 F HN 0.625 nan 8.300 nan 0.000 0.570 115 S N 2.561 118.332 115.700 0.118 0.000 2.873 115 S HA 0.301 4.771 4.470 0.000 0.000 0.303 115 S C 0.301 174.892 174.600 -0.015 0.000 1.222 115 S CA -0.787 57.444 58.200 0.051 0.000 0.923 115 S CB 1.461 64.697 63.200 0.058 0.000 1.286 115 S HN 0.493 nan 8.310 nan 0.000 0.571 116 Q N 0.528 120.316 119.800 -0.020 0.000 2.123 116 Q HA -0.009 4.331 4.340 0.000 0.000 0.199 116 Q C 1.888 177.842 176.000 -0.076 0.000 0.966 116 Q CA 1.893 57.669 55.803 -0.045 0.000 0.845 116 Q CB -0.460 28.253 28.738 -0.041 0.000 0.907 116 Q HN 0.946 nan 8.270 nan 0.000 0.439 117 T N -3.089 111.425 114.554 -0.067 0.000 3.065 117 T HA 0.197 4.547 4.350 0.000 0.000 0.252 117 T C 0.551 175.194 174.700 -0.094 0.000 1.099 117 T CA -0.106 61.944 62.100 -0.083 0.000 1.063 117 T CB 0.386 69.222 68.868 -0.052 0.000 0.948 117 T HN -0.108 nan 8.240 nan 0.000 0.506 118 V N 2.037 121.898 119.914 -0.087 0.000 2.612 118 V HA 0.689 4.809 4.120 0.000 0.000 0.301 118 V C -0.646 175.277 176.094 -0.284 0.000 1.059 118 V CA -0.503 61.745 62.300 -0.086 0.000 0.886 118 V CB 1.924 33.761 31.823 0.022 0.000 1.007 118 V HN 0.713 nan 8.190 nan 0.000 0.426 119 S N 3.245 118.785 115.700 -0.266 0.000 2.757 119 S HA 0.954 5.424 4.470 0.000 0.000 0.285 119 S C -0.632 173.919 174.600 -0.082 0.000 1.196 119 S CA -0.373 57.489 58.200 -0.564 0.000 0.856 119 S CB 1.887 64.842 63.200 -0.408 0.000 1.212 119 S HN 1.365 nan 8.310 nan 0.000 0.516 120 A N 0.301 123.072 122.820 -0.083 0.000 2.337 120 A HA 0.833 5.153 4.320 0.000 0.000 0.329 120 A C -0.230 177.383 177.584 0.048 0.000 1.146 120 A CA -0.818 51.316 52.037 0.161 0.000 0.800 120 A CB 1.286 20.437 19.000 0.251 0.000 1.220 120 A HN 1.163 nan 8.150 nan 0.000 0.472 121 V N 1.545 121.308 119.914 -0.253 0.000 3.083 121 V HA 0.365 4.485 4.120 0.000 0.000 0.306 121 V C 0.397 176.324 176.094 -0.277 0.000 1.077 121 V CA -0.352 61.527 62.300 -0.702 0.000 1.073 121 V CB 1.203 32.081 31.823 -1.574 0.000 1.081 121 V HN 1.066 nan 8.190 nan 0.000 0.474 122 c N 3.613 122.085 118.600 -0.212 0.000 2.328 122 c HA 0.608 5.178 4.570 0.000 0.000 0.378 122 c C 0.038 174.080 174.090 -0.080 0.000 1.249 122 c CA -0.698 55.579 56.329 -0.086 0.000 2.204 122 c CB 0.938 43.423 42.510 -0.042 0.000 2.218 122 c HN 0.791 nan 8.230 nan 0.000 0.564 123 L N 1.904 123.107 121.223 -0.033 0.000 2.341 123 L HA 0.544 4.884 4.340 0.000 0.000 0.267 123 L C -2.080 174.804 176.870 0.023 0.000 1.009 123 L CA -1.199 53.631 54.840 -0.017 0.000 0.819 123 L CB 2.271 44.316 42.059 -0.024 0.000 1.323 123 L HN 0.494 nan 8.230 nan 0.000 0.425 124 P HA 0.331 nan 4.420 nan 0.000 0.289 124 P C -1.201 176.153 177.300 0.090 0.000 1.300 124 P CA -0.580 62.599 63.100 0.131 0.000 0.828 124 P CB 1.546 33.395 31.700 0.247 0.000 1.235 125 S N -1.584 114.171 115.700 0.092 0.000 2.687 125 S HA 0.550 5.020 4.470 0.000 0.000 0.283 125 S C 1.004 175.644 174.600 0.067 0.000 1.170 125 S CA -0.107 58.117 58.200 0.041 0.000 1.008 125 S CB 0.430 63.630 63.200 -0.000 0.000 1.026 125 S HN 0.451 nan 8.310 nan 0.000 0.541 126 A N 1.669 124.515 122.820 0.044 0.000 2.147 126 A HA 0.169 4.489 4.320 0.000 0.000 0.211 126 A C 1.837 179.443 177.584 0.037 0.000 1.160 126 A CA 1.003 53.072 52.037 0.054 0.000 0.781 126 A CB -0.452 18.574 19.000 0.043 0.000 0.842 126 A HN 0.816 nan 8.150 nan 0.000 0.475 127 S N -0.362 115.340 115.700 0.003 0.000 2.506 127 S HA 0.075 4.545 4.470 0.000 0.000 0.230 127 S C 0.328 174.881 174.600 -0.078 0.000 1.066 127 S CA -0.250 57.935 58.200 -0.024 0.000 0.940 127 S CB -0.405 62.776 63.200 -0.031 0.000 0.818 127 S HN 0.369 nan 8.310 nan 0.000 0.518 128 D N 2.700 123.035 120.400 -0.108 0.000 2.505 128 D HA 0.125 4.765 4.640 0.000 0.000 0.229 128 D C -0.232 175.843 176.300 -0.375 0.000 1.215 128 D CA 1.037 54.856 54.000 -0.300 0.000 0.880 128 D CB 0.211 40.823 40.800 -0.313 0.000 1.228 128 D HN 0.326 nan 8.370 nan 0.000 0.497 129 D N -0.564 119.495 120.400 -0.568 0.000 2.497 129 D HA 0.532 5.173 4.640 0.000 0.000 0.243 129 D C -1.344 174.560 176.300 -0.660 0.000 1.039 129 D CA -0.508 53.287 54.000 -0.341 0.000 1.052 129 D CB 1.104 41.781 40.800 -0.206 0.000 1.344 129 D HN 0.142 nan 8.370 nan 0.000 0.553 130 F N -0.117 119.825 119.950 -0.014 0.000 2.651 130 F HA 0.481 5.008 4.527 0.000 0.000 0.329 130 F C 0.142 175.931 175.800 -0.018 0.000 1.186 130 F CA -1.742 56.246 58.000 -0.020 0.000 1.046 130 F CB 0.533 39.516 39.000 -0.028 0.000 1.296 130 F HN 0.315 nan 8.300 nan 0.000 0.497 131 A N 2.053 124.963 122.820 0.151 0.000 2.561 131 A HA 0.512 4.832 4.320 0.000 0.000 0.251 131 A C 0.642 178.266 177.584 0.067 0.000 1.062 131 A CA 0.396 52.479 52.037 0.075 0.000 0.761 131 A CB -0.494 18.536 19.000 0.049 0.000 0.986 131 A HN 1.309 nan 8.150 nan 0.000 0.510 132 A N 2.320 125.170 122.820 0.049 0.000 2.386 132 A HA 0.557 4.877 4.320 0.000 0.000 0.248 132 A C 1.694 179.296 177.584 0.030 0.000 1.082 132 A CA 0.480 52.540 52.037 0.038 0.000 0.789 132 A CB -0.287 18.738 19.000 0.041 0.000 1.025 132 A HN 2.737 nan 8.150 nan 0.000 0.490 133 G N 0.628 109.441 108.800 0.023 0.000 2.189 133 G HA2 -0.233 3.727 3.960 0.000 0.000 0.267 133 G HA3 -0.233 3.727 3.960 0.000 0.000 0.267 133 G C 0.475 175.387 174.900 0.019 0.000 0.975 133 G CA 0.861 45.973 45.100 0.020 0.000 0.644 133 G HN 1.193 nan 8.290 nan 0.000 0.537 134 T N 2.188 116.756 114.554 0.024 0.000 2.794 134 T HA 0.470 4.820 4.350 0.000 0.000 0.296 134 T C 0.689 175.398 174.700 0.015 0.000 0.949 134 T CA 0.604 62.722 62.100 0.030 0.000 1.101 134 T CB 1.068 69.973 68.868 0.061 0.000 0.905 134 T HN 0.300 nan 8.240 nan 0.000 0.516 135 T N 3.912 118.481 114.554 0.025 0.000 2.987 135 T HA 0.277 4.627 4.350 0.000 0.000 0.288 135 T C 0.562 175.296 174.700 0.056 0.000 0.981 135 T CA -0.688 61.431 62.100 0.032 0.000 1.031 135 T CB -0.981 67.913 68.868 0.043 0.000 0.976 135 T HN 0.627 nan 8.240 nan 0.000 0.612 136 c N 2.226 120.831 118.600 0.007 0.000 2.548 136 c HA 0.892 5.462 4.570 0.000 0.000 0.412 136 c C 0.460 174.515 174.090 -0.058 0.000 1.588 136 c CA -0.745 55.587 56.329 0.005 0.000 1.861 136 c CB 0.960 43.443 42.510 -0.046 0.000 1.983 136 c HN 0.602 nan 8.230 nan 0.000 0.497 137 V N -0.299 119.536 119.914 -0.132 0.000 2.971 137 V HA 0.568 4.688 4.120 0.000 0.000 0.309 137 V C -0.388 175.475 176.094 -0.384 0.000 1.130 137 V CA -0.214 61.903 62.300 -0.306 0.000 0.964 137 V CB 1.894 33.341 31.823 -0.627 0.000 1.029 137 V HN 0.940 nan 8.190 nan 0.000 0.427 138 T N 2.481 116.823 114.554 -0.353 0.000 2.823 138 T HA 0.690 5.040 4.350 0.000 0.000 0.279 138 T C -0.231 174.192 174.700 -0.461 0.000 0.998 138 T CA -0.212 61.724 62.100 -0.273 0.000 0.994 138 T CB 1.199 70.026 68.868 -0.068 0.000 0.960 138 T HN 1.022 nan 8.240 nan 0.000 0.448 139 T N 0.791 115.076 114.554 -0.448 0.000 2.885 139 T HA 0.904 5.254 4.350 0.000 0.000 0.285 139 T C 0.118 174.603 174.700 -0.359 0.000 1.019 139 T CA -0.698 61.091 62.100 -0.519 0.000 1.010 139 T CB 1.867 70.392 68.868 -0.571 0.000 1.022 139 T HN 0.887 nan 8.240 nan 0.000 0.466 140 G N -0.110 108.419 108.800 -0.451 0.000 2.340 140 G HA2 0.422 4.382 3.960 0.000 0.000 0.299 140 G HA3 0.422 4.382 3.960 0.000 0.000 0.299 140 G C -1.336 173.256 174.900 -0.514 0.000 1.291 140 G CA -0.843 44.015 45.100 -0.404 0.000 0.841 140 G HN 0.657 nan 8.290 nan 0.000 0.500 141 W N 0.130 121.430 121.300 -0.001 0.000 2.518 141 W HA 0.259 4.920 4.660 0.001 0.000 0.352 141 W C 1.600 178.155 176.519 0.061 0.000 0.952 141 W CA 0.230 57.578 57.345 0.006 0.000 1.624 141 W CB 1.209 30.638 29.460 -0.051 0.000 1.135 141 W HN 0.809 nan 8.180 nan 0.000 0.540 142 G N 1.592 110.539 108.800 0.244 0.000 2.625 142 G HA2 0.237 4.197 3.960 0.000 0.000 0.214 142 G HA3 0.237 4.197 3.960 0.000 0.000 0.214 142 G C 0.290 175.260 174.900 0.117 0.000 1.132 142 G CA 1.711 46.913 45.100 0.170 0.000 0.782 142 G HN 0.086 nan 8.290 nan 0.000 0.538 154 R N -0.865 119.727 120.500 0.152 0.000 2.553 154 R HA 0.717 5.057 4.340 0.000 0.000 0.263 154 R C -0.213 176.102 176.300 0.025 0.000 1.066 154 R CA -0.668 55.520 56.100 0.147 0.000 1.135 154 R CB 1.210 31.548 30.300 0.063 0.000 1.148 154 R HN 0.560 nan 8.270 nan 0.000 0.558 155 L N 1.187 122.308 121.223 -0.170 0.000 2.305 155 L HA 0.218 4.558 4.340 0.000 0.000 0.281 155 L C -0.362 176.275 176.870 -0.389 0.000 1.085 155 L CA 0.203 54.565 54.840 -0.796 0.000 0.813 155 L CB 1.171 42.611 42.059 -1.031 0.000 1.157 155 L HN 0.492 nan 8.230 nan 0.000 0.436 156 Q N 2.396 121.973 119.800 -0.371 0.000 2.252 156 Q HA 0.543 4.883 4.340 0.000 0.000 0.256 156 Q C -1.372 174.481 176.000 -0.244 0.000 1.020 156 Q CA -0.548 55.125 55.803 -0.216 0.000 0.913 156 Q CB 1.492 30.151 28.738 -0.131 0.000 1.286 156 Q HN 0.719 nan 8.270 nan 0.000 0.480 157 Q N 0.191 119.893 119.800 -0.162 0.000 2.323 157 Q HA 0.824 5.164 4.340 0.000 0.000 0.271 157 Q C -1.903 174.022 176.000 -0.124 0.000 1.048 157 Q CA -1.049 54.630 55.803 -0.207 0.000 0.792 157 Q CB 1.998 30.713 28.738 -0.038 0.000 1.280 157 Q HN 0.539 nan 8.270 nan 0.000 0.441 158 A N 1.972 124.692 122.820 -0.167 0.000 2.454 158 A HA 0.804 5.124 4.320 0.000 0.000 0.302 158 A C -0.981 176.541 177.584 -0.103 0.000 1.079 158 A CA -0.737 51.240 52.037 -0.101 0.000 0.731 158 A CB 2.371 21.315 19.000 -0.093 0.000 1.299 158 A HN 0.662 nan 8.150 nan 0.000 0.413 159 S N 0.083 115.752 115.700 -0.053 0.000 2.472 159 S HA 0.743 5.213 4.470 0.000 0.000 0.303 159 S C -0.949 173.628 174.600 -0.038 0.000 1.099 159 S CA -0.338 57.838 58.200 -0.039 0.000 1.077 159 S CB 0.626 63.832 63.200 0.010 0.000 1.031 159 S HN 0.526 nan 8.310 nan 0.000 0.487 160 L N 3.544 124.734 121.223 -0.055 0.000 2.470 160 L HA 0.510 4.851 4.340 0.000 0.000 0.268 160 L C -2.780 174.049 176.870 -0.068 0.000 0.964 160 L CA -2.249 52.553 54.840 -0.065 0.000 0.839 160 L CB 1.926 43.927 42.059 -0.096 0.000 1.276 160 L HN 0.355 nan 8.230 nan 0.000 0.403 161 P HA 0.226 nan 4.420 nan 0.000 0.275 161 P C -0.660 176.600 177.300 -0.067 0.000 1.228 161 P CA -0.184 62.894 63.100 -0.037 0.000 0.786 161 P CB 0.596 32.289 31.700 -0.012 0.000 0.927 162 L N 2.384 123.566 121.223 -0.069 0.000 2.439 162 L HA 0.448 4.788 4.340 0.000 0.000 0.261 162 L C 0.677 177.535 176.870 -0.019 0.000 1.153 162 L CA -0.513 54.279 54.840 -0.081 0.000 0.808 162 L CB -0.209 41.814 42.059 -0.061 0.000 1.126 162 L HN 0.255 nan 8.230 nan 0.000 0.460 163 L N -0.536 120.683 121.223 -0.006 0.000 2.194 163 L HA 0.429 4.769 4.340 0.000 0.000 0.248 163 L C 0.149 177.049 176.870 0.051 0.000 1.071 163 L CA -0.784 54.079 54.840 0.038 0.000 0.901 163 L CB 1.604 43.706 42.059 0.071 0.000 1.497 163 L HN 0.469 nan 8.230 nan 0.000 0.442 164 S N 0.097 115.837 115.700 0.067 0.000 2.525 164 S HA 0.050 4.520 4.470 0.000 0.000 0.285 164 S C 0.865 175.514 174.600 0.082 0.000 1.283 164 S CA -0.201 58.039 58.200 0.067 0.000 1.072 164 S CB -0.185 63.057 63.200 0.070 0.000 0.867 164 S HN 0.638 nan 8.310 nan 0.000 0.492 165 N N 2.859 121.603 118.700 0.073 0.000 2.609 165 N HA -0.060 4.680 4.740 0.000 0.000 0.190 165 N C 0.574 176.138 175.510 0.089 0.000 1.157 165 N CA 0.802 53.900 53.050 0.080 0.000 0.918 165 N CB 0.139 38.664 38.487 0.063 0.000 0.978 165 N HN 0.587 nan 8.380 nan 0.000 0.448 166 T N -1.413 113.190 114.554 0.082 0.000 2.978 166 T HA 0.055 4.405 4.350 0.000 0.000 0.248 166 T C 1.498 176.240 174.700 0.070 0.000 1.018 166 T CA -0.206 61.936 62.100 0.069 0.000 1.026 166 T CB 0.165 69.062 68.868 0.049 0.000 1.032 166 T HN 0.090 nan 8.240 nan 0.000 0.485 167 N N 1.559 120.312 118.700 0.089 0.000 2.083 167 N HA -0.067 4.673 4.740 0.000 0.000 0.190 167 N C 2.164 177.788 175.510 0.192 0.000 1.047 167 N CA 1.030 54.147 53.050 0.111 0.000 0.845 167 N CB -0.951 37.614 38.487 0.129 0.000 1.025 167 N HN 0.315 nan 8.380 nan 0.000 0.428 168 c N 1.486 120.225 118.600 0.233 0.000 2.385 168 c HA -0.153 4.417 4.570 0.000 0.000 0.275 168 c C 2.675 176.953 174.090 0.313 0.000 1.207 168 c CA 1.383 57.901 56.329 0.315 0.000 1.760 168 c CB -1.077 41.558 42.510 0.208 0.000 2.051 168 c HN 0.492 nan 8.230 nan 0.000 0.467 169 K N 0.316 120.833 120.400 0.194 0.000 1.988 169 K HA -0.245 4.075 4.320 0.000 0.000 0.221 169 K C 1.977 178.670 176.600 0.155 0.000 1.053 169 K CA 2.235 58.621 56.287 0.166 0.000 0.959 169 K CB -0.318 32.247 32.500 0.108 0.000 0.728 169 K HN 0.230 nan 8.250 nan 0.000 0.447 170 K N -0.271 120.174 120.400 0.075 0.000 2.589 170 K HA -0.139 4.181 4.320 0.000 0.000 0.195 170 K C 0.470 176.988 176.600 -0.136 0.000 1.040 170 K CA 1.237 57.499 56.287 -0.041 0.000 0.950 170 K CB -0.132 32.303 32.500 -0.108 0.000 0.781 170 K HN 0.360 nan 8.250 nan 0.000 0.486 171 Y N -3.377 116.912 120.300 -0.018 0.000 2.527 171 Y HA 0.179 4.729 4.550 0.000 0.000 0.247 171 Y C -0.115 175.480 175.900 -0.507 0.000 1.138 171 Y CA -0.332 57.650 58.100 -0.197 0.000 1.228 171 Y CB 0.619 38.953 38.460 -0.211 0.000 1.252 171 Y HN 0.050 nan 8.280 nan 0.000 0.531 172 W N -0.602 120.799 121.300 0.169 0.000 1.166 172 W HA 0.449 5.110 4.660 0.001 0.000 0.203 172 W C 1.206 177.826 176.519 0.167 0.000 0.772 172 W CA 0.050 57.497 57.345 0.169 0.000 1.253 172 W CB 0.234 29.764 29.460 0.116 0.000 0.848 172 W HN 0.146 nan 8.180 nan 0.000 0.403 173 G N 1.310 110.259 108.800 0.249 0.000 2.665 173 G HA2 -0.502 3.458 3.960 0.000 0.000 0.326 173 G HA3 -0.502 3.458 3.960 0.000 0.000 0.326 173 G C 1.056 176.068 174.900 0.185 0.000 1.231 173 G CA 1.839 47.053 45.100 0.189 0.000 0.992 173 G HN 0.250 nan 8.290 nan 0.000 0.549 174 T N 0.555 115.214 114.554 0.176 0.000 3.023 174 T HA 0.260 4.611 4.350 0.000 0.000 0.253 174 T C 1.547 176.330 174.700 0.139 0.000 1.038 174 T CA 1.264 63.440 62.100 0.127 0.000 0.962 174 T CB -0.169 68.751 68.868 0.087 0.000 1.018 174 T HN 0.477 nan 8.240 nan 0.000 0.521 175 K N 0.926 121.457 120.400 0.218 0.000 2.551 175 K HA 0.285 4.605 4.320 0.000 0.000 0.204 175 K C -0.434 176.323 176.600 0.262 0.000 1.033 175 K CA 0.027 56.453 56.287 0.231 0.000 1.187 175 K CB 0.193 32.889 32.500 0.328 0.000 0.900 175 K HN 0.300 nan 8.250 nan 0.000 0.499 176 I N 2.456 123.147 120.570 0.201 0.000 2.442 176 I HA 0.070 4.240 4.170 0.000 0.000 0.279 176 I C -0.574 175.602 176.117 0.098 0.000 1.081 176 I CA -0.415 60.968 61.300 0.138 0.000 1.197 176 I CB 0.335 38.427 38.000 0.153 0.000 1.394 176 I HN -0.112 nan 8.210 nan 0.000 0.488 177 K N 3.087 123.537 120.400 0.084 0.000 2.185 177 K HA 0.339 4.659 4.320 0.000 0.000 0.240 177 K C 0.704 177.335 176.600 0.052 0.000 0.983 177 K CA -0.785 55.539 56.287 0.061 0.000 0.873 177 K CB 0.787 33.319 32.500 0.054 0.000 1.118 177 K HN 0.426 nan 8.250 nan 0.000 0.441 178 D N 1.786 122.212 120.400 0.043 0.000 2.559 178 D HA -0.335 4.305 4.640 0.000 0.000 0.538 178 D C 0.577 176.903 176.300 0.043 0.000 0.913 178 D CA 3.244 57.269 54.000 0.040 0.000 1.524 178 D CB -0.201 40.620 40.800 0.034 0.000 0.811 178 D HN 0.598 nan 8.370 nan 0.000 0.420 179 A N -0.319 122.525 122.820 0.039 0.000 2.416 179 A HA 0.324 4.644 4.320 0.000 0.000 0.252 179 A C 0.559 178.169 177.584 0.043 0.000 1.353 179 A CA 0.234 52.294 52.037 0.038 0.000 0.996 179 A CB -1.137 17.881 19.000 0.030 0.000 0.961 179 A HN 0.444 nan 8.150 nan 0.000 0.523 180 M N -1.064 118.565 119.600 0.047 0.000 2.423 180 M HA 0.757 5.237 4.480 0.000 0.000 0.335 180 M C -0.511 175.803 176.300 0.023 0.000 1.177 180 M CA -0.517 54.807 55.300 0.040 0.000 1.038 180 M CB 1.464 34.098 32.600 0.057 0.000 1.641 180 M HN 0.123 nan 8.290 nan 0.000 0.455 181 I N 1.874 122.451 120.570 0.013 0.000 2.499 181 I HA 0.545 4.715 4.170 0.000 0.000 0.288 181 I C -1.632 174.485 176.117 0.001 0.000 1.048 181 I CA -0.454 60.846 61.300 -0.000 0.000 1.062 181 I CB 1.413 39.394 38.000 -0.031 0.000 1.238 181 I HN 0.916 nan 8.210 nan 0.000 0.426 182 c N 6.232 124.825 118.600 -0.013 0.000 2.391 182 c HA 0.974 5.544 4.570 0.000 0.000 0.339 182 c C 0.074 174.138 174.090 -0.044 0.000 1.205 182 c CA -0.186 56.142 56.329 -0.001 0.000 1.937 182 c CB 0.932 43.449 42.510 0.011 0.000 2.341 182 c HN 0.854 nan 8.230 nan 0.000 0.516 183 A N 2.319 125.115 122.820 -0.041 0.000 2.491 183 A HA 0.844 5.164 4.320 0.000 0.000 0.293 183 A C -0.055 177.512 177.584 -0.028 0.000 1.047 183 A CA 0.486 52.441 52.037 -0.137 0.000 0.735 183 A CB 0.766 19.479 19.000 -0.479 0.000 1.281 183 A HN 2.083 nan 8.150 nan 0.000 0.398 184 G N 0.829 109.592 108.800 -0.062 0.000 2.055 184 G HA2 0.527 4.487 3.960 0.000 0.000 0.160 184 G HA3 0.527 4.487 3.960 0.000 0.000 0.160 184 G C 0.755 175.603 174.900 -0.087 0.000 1.087 184 G CA 1.104 46.170 45.100 -0.057 0.000 1.269 184 G HN 2.524 nan 8.290 nan 0.000 0.461 185 A N -0.741 122.007 122.820 -0.121 0.000 1.999 185 A HA 0.290 4.610 4.320 0.000 0.000 0.261 185 A C 1.128 178.666 177.584 -0.076 0.000 1.316 185 A CA 2.374 54.311 52.037 -0.167 0.000 0.752 185 A CB -1.705 17.054 19.000 -0.402 0.000 1.166 185 A HN 2.581 nan 8.150 nan 0.000 0.311 186 S N -0.426 115.251 115.700 -0.039 0.000 3.093 186 S HA 0.526 4.996 4.470 0.000 0.000 0.251 186 S C 1.437 176.036 174.600 -0.002 0.000 0.905 186 S CA 0.981 59.175 58.200 -0.010 0.000 1.124 186 S CB 0.119 63.315 63.200 -0.007 0.000 1.124 186 S HN 2.592 nan 8.310 nan 0.000 0.574 187 G N 0.241 109.038 108.800 -0.005 0.000 2.232 187 G HA2 -0.212 3.748 3.960 0.000 0.000 0.226 187 G HA3 -0.212 3.748 3.960 0.000 0.000 0.226 187 G C 0.066 174.963 174.900 -0.005 0.000 0.996 187 G CA 0.029 45.129 45.100 0.000 0.000 0.626 187 G HN 1.419 nan 8.290 nan 0.000 0.509 188 V N 0.293 120.200 119.914 -0.011 0.000 3.019 188 V HA 0.876 4.996 4.120 0.000 0.000 0.317 188 V C 0.038 176.122 176.094 -0.016 0.000 1.094 188 V CA 0.312 62.605 62.300 -0.012 0.000 1.000 188 V CB 2.049 33.863 31.823 -0.014 0.000 1.060 188 V HN 0.831 nan 8.190 nan 0.000 0.443 189 S N 1.691 117.385 115.700 -0.012 0.000 2.509 189 S HA 0.341 4.811 4.470 0.000 0.000 0.297 189 S C 1.209 175.809 174.600 0.000 0.000 1.118 189 S CA 0.310 58.506 58.200 -0.006 0.000 1.074 189 S CB 1.592 64.793 63.200 0.000 0.000 1.038 189 S HN 1.126 nan 8.310 nan 0.000 0.498 190 S N 2.937 118.644 115.700 0.012 0.000 2.359 190 S HA -0.129 4.341 4.470 0.000 0.000 0.224 190 S C 1.815 176.420 174.600 0.008 0.000 1.035 190 S CA 1.873 60.088 58.200 0.025 0.000 1.018 190 S CB -0.760 62.442 63.200 0.003 0.000 0.876 190 S HN 0.870 nan 8.310 nan 0.000 0.448 191 c N 2.989 121.595 118.600 0.009 0.000 2.491 191 c HA 0.105 4.675 4.570 0.000 0.000 0.277 191 c C 2.484 176.584 174.090 0.018 0.000 1.455 191 c CA 0.510 56.849 56.329 0.017 0.000 1.758 191 c CB -1.441 41.089 42.510 0.034 0.000 1.745 191 c HN 0.759 nan 8.230 nan 0.000 0.558 192 M N 1.178 120.779 119.600 0.002 0.000 2.460 192 M HA 0.105 4.585 4.480 0.000 0.000 0.263 192 M C 1.229 177.525 176.300 -0.007 0.000 1.071 192 M CA 0.327 55.620 55.300 -0.011 0.000 1.096 192 M CB -2.234 30.334 32.600 -0.053 0.000 1.408 192 M HN 0.209 nan 8.290 nan 0.000 0.463 193 G N 3.899 112.696 108.800 -0.004 0.000 2.778 193 G HA2 0.271 4.231 3.960 0.000 0.000 0.287 193 G HA3 0.271 4.231 3.960 0.000 0.000 0.287 193 G C -0.464 174.451 174.900 0.025 0.000 0.747 193 G CA -0.463 44.637 45.100 0.000 0.000 1.961 193 G HN 0.609 nan 8.290 nan 0.000 0.539 194 D N 1.253 121.698 120.400 0.075 0.000 2.370 194 D HA 0.009 4.649 4.640 0.000 0.000 0.235 194 D C 0.520 176.875 176.300 0.092 0.000 1.228 194 D CA -0.124 53.941 54.000 0.108 0.000 0.884 194 D CB 0.434 41.341 40.800 0.178 0.000 1.201 194 D HN 0.088 nan 8.370 nan 0.000 0.456 195 S N -0.952 114.813 115.700 0.109 0.000 2.576 195 S HA 0.481 4.951 4.470 0.000 0.000 0.276 195 S C 1.401 176.038 174.600 0.063 0.000 1.339 195 S CA 0.268 58.568 58.200 0.167 0.000 1.039 195 S CB 0.620 64.033 63.200 0.356 0.000 0.902 195 S HN 0.941 nan 8.310 nan 0.000 0.516 196 G N 1.927 110.776 108.800 0.083 0.000 2.176 196 G HA2 -0.181 3.779 3.960 0.000 0.000 0.253 196 G HA3 -0.181 3.779 3.960 0.000 0.000 0.253 196 G C 0.398 175.351 174.900 0.087 0.000 0.979 196 G CA -0.128 45.002 45.100 0.049 0.000 0.641 196 G HN 1.095 nan 8.290 nan 0.000 0.530 197 G N 0.516 109.375 108.800 0.097 0.000 2.527 197 G HA2 0.579 4.539 3.960 0.000 0.000 0.248 197 G HA3 0.579 4.539 3.960 0.000 0.000 0.248 197 G C -2.035 172.938 174.900 0.122 0.000 1.231 197 G CA -0.499 44.667 45.100 0.110 0.000 0.838 197 G HN 0.248 nan 8.290 nan 0.000 0.570 198 P HA 0.260 nan 4.420 nan 0.000 0.282 198 P C -0.747 176.581 177.300 0.047 0.000 1.262 198 P CA -0.336 62.832 63.100 0.115 0.000 0.773 198 P CB 1.442 33.282 31.700 0.233 0.000 0.879 199 L N 5.072 126.296 121.223 0.002 0.000 2.406 199 L HA 0.574 4.914 4.340 0.000 0.000 0.270 199 L C -1.437 175.344 176.870 -0.148 0.000 0.982 199 L CA -0.621 54.133 54.840 -0.142 0.000 0.843 199 L CB 1.814 43.664 42.059 -0.347 0.000 1.225 199 L HN 0.065 nan 8.230 nan 0.000 0.412 200 V N 4.125 123.976 119.914 -0.105 0.000 2.914 200 V HA 0.700 4.820 4.120 0.000 0.000 0.314 200 V C -0.296 175.879 176.094 0.134 0.000 1.084 200 V CA -0.320 61.996 62.300 0.027 0.000 0.963 200 V CB 1.965 33.842 31.823 0.090 0.000 1.025 200 V HN 1.042 nan 8.190 nan 0.000 0.432 201 c N 1.858 120.553 118.600 0.159 0.000 3.277 201 c HA 0.647 5.217 4.570 0.000 0.000 0.367 201 c C -0.510 173.641 174.090 0.102 0.000 1.949 201 c CA -1.250 55.174 56.329 0.159 0.000 1.428 201 c CB 1.936 44.502 42.510 0.094 0.000 2.409 201 c HN 0.668 nan 8.230 nan 0.000 0.460 202 K N 1.369 121.773 120.400 0.006 0.000 2.143 202 K HA 0.641 4.961 4.320 0.000 0.000 0.272 202 K C -0.892 175.679 176.600 -0.048 0.000 1.001 202 K CA 0.004 56.221 56.287 -0.117 0.000 0.915 202 K CB 1.063 33.473 32.500 -0.149 0.000 1.047 202 K HN 0.627 nan 8.250 nan 0.000 0.458 203 K N 2.112 122.467 120.400 -0.075 0.000 2.575 203 K HA 0.080 4.400 4.320 0.000 0.000 0.271 203 K C -1.080 175.482 176.600 -0.063 0.000 1.013 203 K CA -0.279 55.977 56.287 -0.052 0.000 0.939 203 K CB 0.380 32.880 32.500 -0.001 0.000 1.328 203 K HN 0.666 nan 8.250 nan 0.000 0.450 204 N N 2.342 121.002 118.700 -0.067 0.000 2.716 204 N HA -0.250 4.490 4.740 0.000 0.000 0.250 204 N C 0.450 175.917 175.510 -0.071 0.000 1.033 204 N CA 1.579 54.593 53.050 -0.060 0.000 0.727 204 N CB -1.467 36.993 38.487 -0.045 0.000 0.950 204 N HN 1.150 nan 8.380 nan 0.000 0.541 205 G N -2.744 105.992 108.800 -0.106 0.000 2.136 205 G HA2 -0.024 3.936 3.960 0.000 0.000 0.242 205 G HA3 -0.024 3.936 3.960 0.000 0.000 0.242 205 G C 0.179 174.961 174.900 -0.197 0.000 0.989 205 G CA 0.771 45.777 45.100 -0.156 0.000 0.682 205 G HN 1.216 nan 8.290 nan 0.000 0.522 206 A N -0.969 121.757 122.820 -0.157 0.000 2.281 206 A HA 0.820 5.140 4.320 0.000 0.000 0.329 206 A C -0.247 177.225 177.584 -0.186 0.000 1.122 206 A CA -0.619 51.360 52.037 -0.098 0.000 0.850 206 A CB 0.824 19.814 19.000 -0.016 0.000 1.207 206 A HN 0.709 nan 8.150 nan 0.000 0.495 207 W N -0.173 121.145 121.300 0.030 0.000 2.496 207 W HA 0.626 5.286 4.660 -0.000 0.000 0.327 207 W C -0.002 176.439 176.519 -0.131 0.000 1.086 207 W CA -0.049 57.304 57.345 0.013 0.000 1.222 207 W CB 1.712 31.246 29.460 0.124 0.000 1.304 207 W HN 0.561 nan 8.180 nan 0.000 0.547 208 T N 2.864 117.473 114.554 0.092 0.000 2.900 208 T HA 0.436 4.787 4.350 0.000 0.000 0.295 208 T C -1.388 173.262 174.700 -0.083 0.000 1.044 208 T CA -0.786 61.297 62.100 -0.028 0.000 0.995 208 T CB 1.482 70.378 68.868 0.048 0.000 1.072 208 T HN 0.302 nan 8.240 nan 0.000 0.473 209 L N 3.838 124.977 121.223 -0.140 0.000 2.281 209 L HA 0.459 4.799 4.340 0.000 0.000 0.285 209 L C 0.489 177.253 176.870 -0.178 0.000 1.074 209 L CA 0.273 55.023 54.840 -0.150 0.000 0.817 209 L CB 0.521 42.495 42.059 -0.143 0.000 1.168 209 L HN 0.562 nan 8.230 nan 0.000 0.434 210 V N 4.058 123.832 119.914 -0.234 0.000 2.788 210 V HA 0.426 4.546 4.120 0.000 0.000 0.241 210 V C 0.984 176.930 176.094 -0.247 0.000 1.083 210 V CA 0.703 62.758 62.300 -0.408 0.000 1.103 210 V CB 0.151 31.615 31.823 -0.598 0.000 0.800 210 V HN 0.850 nan 8.190 nan 0.000 0.476 211 G N -0.047 108.651 108.800 -0.171 0.000 2.617 211 G HA2 0.715 4.675 3.960 0.000 0.000 0.306 211 G HA3 0.715 4.675 3.960 0.000 0.000 0.306 211 G C -1.358 173.588 174.900 0.077 0.000 1.360 211 G CA -0.438 44.635 45.100 -0.045 0.000 0.983 211 G HN 0.116 nan 8.290 nan 0.000 0.496 212 I N 1.375 122.020 120.570 0.125 0.000 2.441 212 I HA 0.260 4.431 4.170 0.000 0.000 0.295 212 I C 0.073 176.275 176.117 0.142 0.000 0.994 212 I CA -1.141 60.233 61.300 0.123 0.000 1.144 212 I CB 2.344 40.398 38.000 0.089 0.000 1.314 212 I HN 0.074 nan 8.210 nan 0.000 0.445 213 V N 5.617 125.596 119.914 0.108 0.000 2.479 213 V HA 0.025 4.145 4.120 0.000 0.000 0.281 213 V C 0.823 176.893 176.094 -0.040 0.000 1.031 213 V CA 0.599 62.853 62.300 -0.078 0.000 1.038 213 V CB 0.857 32.642 31.823 -0.064 0.000 0.981 213 V HN 0.929 nan 8.190 nan 0.000 0.478 214 S N 3.753 119.340 115.700 -0.190 0.000 2.527 214 S HA 0.270 4.740 4.470 0.000 0.000 0.225 214 S C 0.004 174.567 174.600 -0.062 0.000 1.046 214 S CA 0.532 58.690 58.200 -0.070 0.000 0.929 214 S CB 0.415 63.681 63.200 0.110 0.000 0.851 214 S HN 0.924 nan 8.310 nan 0.000 0.565 215 W N -1.007 120.017 121.300 -0.461 0.000 3.002 215 W HA 0.573 5.233 4.660 -0.000 0.000 0.346 215 W C -0.807 175.446 176.519 -0.444 0.000 1.158 215 W CA -0.581 56.526 57.345 -0.397 0.000 1.150 215 W CB -0.018 29.221 29.460 -0.369 0.000 1.446 215 W HN 0.259 nan 8.180 nan 0.000 0.564 216 G N 0.234 108.994 108.800 -0.067 0.000 2.975 216 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 216 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 216 G C -1.276 173.873 174.900 0.415 0.000 1.334 216 G CA -0.702 44.364 45.100 -0.057 0.000 0.843 216 G HN 0.733 nan 8.290 nan 0.000 0.548 217 S N -0.362 115.557 115.700 0.365 0.000 2.516 217 S HA 0.338 4.808 4.470 0.000 0.000 0.282 217 S C 1.623 176.339 174.600 0.193 0.000 1.286 217 S CA 0.140 58.499 58.200 0.265 0.000 1.066 217 S CB 0.531 63.790 63.200 0.099 0.000 0.884 217 S HN 0.561 nan 8.310 nan 0.000 0.491 218 S N 4.204 120.017 115.700 0.188 0.000 2.426 218 S HA -0.136 4.334 4.470 0.000 0.000 0.220 218 S C 1.991 176.645 174.600 0.090 0.000 1.040 218 S CA 1.873 60.152 58.200 0.133 0.000 1.094 218 S CB -1.092 62.174 63.200 0.110 0.000 1.072 218 S HN 0.864 nan 8.310 nan 0.000 0.415 219 T N 0.687 115.281 114.554 0.066 0.000 2.896 219 T HA -0.148 4.202 4.350 0.000 0.000 0.270 219 T C 0.851 175.577 174.700 0.044 0.000 1.104 219 T CA 1.035 63.162 62.100 0.045 0.000 1.115 219 T CB -1.082 67.804 68.868 0.030 0.000 0.843 219 T HN 0.517 nan 8.240 nan 0.000 0.523 220 c N 2.944 121.578 118.600 0.057 0.000 3.873 220 c HA -0.114 4.456 4.570 0.000 0.000 0.302 220 c C 0.945 175.053 174.090 0.030 0.000 1.266 220 c CA -0.183 56.177 56.329 0.051 0.000 2.185 220 c CB -2.678 39.859 42.510 0.044 0.000 1.380 220 c HN 0.666 nan 8.230 nan 0.000 0.623 221 S N 0.684 116.396 115.700 0.019 0.000 2.548 221 S HA 0.422 4.893 4.470 0.000 0.000 0.277 221 S C 1.423 176.018 174.600 -0.008 0.000 1.315 221 S CA 0.423 58.626 58.200 0.005 0.000 1.050 221 S CB 0.945 64.143 63.200 -0.003 0.000 0.918 221 S HN 0.920 nan 8.310 nan 0.000 0.497 222 T N 1.643 116.194 114.554 -0.006 0.000 3.148 222 T HA 0.135 4.485 4.350 0.000 0.000 0.253 222 T C 1.017 175.705 174.700 -0.020 0.000 1.134 222 T CA 0.294 62.388 62.100 -0.010 0.000 1.051 222 T CB 0.006 68.873 68.868 -0.001 0.000 0.959 222 T HN 0.390 nan 8.240 nan 0.000 0.525 223 S N 0.857 116.546 115.700 -0.018 0.000 2.629 223 S HA 0.252 4.723 4.470 0.000 0.000 0.236 223 S C 0.161 174.735 174.600 -0.044 0.000 1.010 223 S CA -0.509 57.688 58.200 -0.005 0.000 0.981 223 S CB 0.512 63.728 63.200 0.027 0.000 0.919 223 S HN 0.614 nan 8.310 nan 0.000 0.514 224 T N 3.774 118.263 114.554 -0.109 0.000 2.912 224 T HA 0.513 4.863 4.350 0.000 0.000 0.288 224 T C -3.045 171.466 174.700 -0.314 0.000 1.030 224 T CA -1.947 59.977 62.100 -0.293 0.000 1.020 224 T CB 1.912 70.680 68.868 -0.168 0.000 1.056 224 T HN -0.089 nan 8.240 nan 0.000 0.480 225 P HA 0.403 nan 4.420 nan 0.000 0.284 225 P C -0.242 177.142 177.300 0.140 0.000 1.253 225 P CA -0.259 62.713 63.100 -0.214 0.000 0.800 225 P CB 0.704 32.225 31.700 -0.298 0.000 0.961 226 G N 1.219 110.055 108.800 0.061 0.000 2.371 226 G HA2 0.544 4.505 3.960 0.000 0.000 0.326 226 G HA3 0.544 4.505 3.960 0.000 0.000 0.326 226 G C -1.150 173.642 174.900 -0.181 0.000 1.127 226 G CA -0.572 44.492 45.100 -0.060 0.000 0.885 226 G HN 0.353 nan 8.290 nan 0.000 0.477 227 V N 1.988 121.381 119.914 -0.868 0.000 2.487 227 V HA 0.495 4.615 4.120 0.000 0.000 0.298 227 V C -1.072 174.533 176.094 -0.815 0.000 1.028 227 V CA -0.726 61.072 62.300 -0.837 0.000 0.860 227 V CB 0.950 31.662 31.823 -1.852 0.000 0.991 227 V HN 0.679 nan 8.190 nan 0.000 0.427 228 Y N 1.600 121.729 120.300 -0.285 0.000 2.598 228 Y HA 0.782 5.332 4.550 -0.000 0.000 0.340 228 Y C 0.475 176.320 175.900 -0.091 0.000 1.038 228 Y CA -1.074 56.940 58.100 -0.143 0.000 1.100 228 Y CB 1.728 40.102 38.460 -0.143 0.000 1.281 228 Y HN 0.671 nan 8.280 nan 0.000 0.488 229 A N 1.705 124.584 122.820 0.099 0.000 2.276 229 A HA 0.403 4.723 4.320 0.000 0.000 0.300 229 A C 0.086 177.696 177.584 0.043 0.000 1.235 229 A CA -0.738 51.339 52.037 0.068 0.000 0.867 229 A CB 0.034 19.073 19.000 0.065 0.000 1.137 229 A HN 0.782 nan 8.150 nan 0.000 0.527 230 R N 3.902 124.417 120.500 0.026 0.000 2.459 230 R HA 0.189 4.529 4.340 0.000 0.000 0.301 230 R C 0.738 177.048 176.300 0.016 0.000 1.286 230 R CA -0.193 55.909 56.100 0.003 0.000 1.046 230 R CB -0.322 29.987 30.300 0.014 0.000 1.071 230 R HN 0.651 nan 8.270 nan 0.000 0.512 231 V N 3.066 122.975 119.914 -0.009 0.000 2.243 231 V HA -0.443 3.677 4.120 0.000 0.000 0.258 231 V C 2.187 178.314 176.094 0.055 0.000 1.073 231 V CA 2.646 64.957 62.300 0.018 0.000 1.069 231 V CB -0.778 31.038 31.823 -0.012 0.000 0.681 231 V HN 0.794 nan 8.190 nan 0.000 0.457 232 T N -0.446 114.147 114.554 0.065 0.000 2.718 232 T HA -0.316 4.035 4.350 0.000 0.000 0.266 232 T C 1.687 176.444 174.700 0.096 0.000 1.033 232 T CA 1.981 64.154 62.100 0.121 0.000 1.151 232 T CB -0.412 68.596 68.868 0.234 0.000 0.853 232 T HN 0.699 nan 8.240 nan 0.000 0.466 233 A N -0.592 122.275 122.820 0.078 0.000 2.169 233 A HA 0.327 4.647 4.320 0.000 0.000 0.212 233 A C 1.876 179.504 177.584 0.073 0.000 1.153 233 A CA 0.682 52.759 52.037 0.067 0.000 0.756 233 A CB -0.088 18.944 19.000 0.053 0.000 0.813 233 A HN 0.544 nan 8.150 nan 0.000 0.471 234 L N -2.773 118.505 121.223 0.091 0.000 2.902 234 L HA 0.162 4.502 4.340 0.000 0.000 0.254 234 L C 1.933 178.933 176.870 0.217 0.000 1.115 234 L CA 0.116 55.041 54.840 0.142 0.000 0.947 234 L CB -0.046 42.051 42.059 0.064 0.000 1.369 234 L HN 0.067 nan 8.230 nan 0.000 0.538 235 V N 1.439 121.435 119.914 0.137 0.000 2.418 235 V HA -0.369 3.751 4.120 0.000 0.000 0.258 235 V C 2.193 178.329 176.094 0.071 0.000 1.088 235 V CA 2.482 64.839 62.300 0.095 0.000 1.091 235 V CB -0.227 31.633 31.823 0.060 0.000 0.669 235 V HN 0.549 nan 8.190 nan 0.000 0.461 236 N N -1.683 117.078 118.700 0.101 0.000 2.290 236 N HA -0.121 4.619 4.740 0.000 0.000 0.179 236 N C 1.244 176.799 175.510 0.075 0.000 1.016 236 N CA 1.494 54.583 53.050 0.065 0.000 0.871 236 N CB -0.426 38.109 38.487 0.081 0.000 0.987 236 N HN 0.816 nan 8.380 nan 0.000 0.431 237 W N 1.625 122.909 121.300 -0.026 0.000 2.358 237 W HA -0.149 4.511 4.660 0.001 0.000 0.303 237 W C 1.717 178.192 176.519 -0.074 0.000 1.208 237 W CA 1.058 58.385 57.345 -0.031 0.000 1.274 237 W CB -0.316 29.146 29.460 0.002 0.000 1.138 237 W HN -0.232 nan 8.180 nan 0.000 0.515 238 V N 1.311 121.183 119.914 -0.070 0.000 2.231 238 V HA -0.406 3.714 4.120 0.000 0.000 0.248 238 V C 2.661 178.493 176.094 -0.437 0.000 1.054 238 V CA 2.334 64.417 62.300 -0.361 0.000 1.015 238 V CB -1.323 30.454 31.823 -0.077 0.000 0.638 238 V HN 0.198 nan 8.190 nan 0.000 0.444 239 Q N -0.024 119.634 119.800 -0.236 0.000 1.998 239 Q HA -0.313 4.027 4.340 0.000 0.000 0.209 239 Q C 2.516 178.359 176.000 -0.261 0.000 1.002 239 Q CA 3.147 58.826 55.803 -0.207 0.000 0.858 239 Q CB -1.164 27.514 28.738 -0.099 0.000 0.932 239 Q HN 0.844 nan 8.270 nan 0.000 0.416 240 Q N 0.013 119.670 119.800 -0.239 0.000 2.119 240 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 240 Q C 2.188 177.976 176.000 -0.352 0.000 0.972 240 Q CA 1.923 57.588 55.803 -0.229 0.000 0.847 240 Q CB -1.139 27.502 28.738 -0.162 0.000 0.903 240 Q HN 0.554 nan 8.270 nan 0.000 0.433 241 T N 0.854 115.059 114.554 -0.581 0.000 2.777 241 T HA 0.014 4.364 4.350 0.000 0.000 0.266 241 T C 1.990 176.270 174.700 -0.700 0.000 1.040 241 T CA 1.130 62.798 62.100 -0.720 0.000 1.141 241 T CB -0.224 67.924 68.868 -1.200 0.000 0.868 241 T HN 0.448 nan 8.240 nan 0.000 0.444 242 L N 0.085 120.850 121.223 -0.764 0.000 2.141 242 L HA 0.150 4.491 4.340 0.000 0.000 0.209 242 L C 1.038 177.624 176.870 -0.472 0.000 1.094 242 L CA 0.615 54.975 54.840 -0.799 0.000 0.763 242 L CB -0.203 41.447 42.059 -0.682 0.000 0.908 242 L HN 0.302 nan 8.230 nan 0.000 0.437 243 A N -3.258 119.356 122.820 -0.344 0.000 0.000 243 A HA 0.695 5.015 4.320 0.000 0.000 0.000 243 A C -0.584 nan 177.584 nan 0.000 0.000 243 A CA -0.018 51.894 52.037 -0.208 0.000 0.000 243 A CB 0.118 nan 19.000 nan 0.000 0.000 243 A HN -0.017 nan 8.150 nan 0.000 0.000 244 A N -0.788 121.928 122.820 -0.173 0.000 0.000 244 A HA 0.382 4.703 4.320 0.000 0.000 0.000 244 A C 0.120 177.675 177.584 -0.049 0.000 0.000 244 A CA 0.503 52.482 52.037 -0.098 0.000 0.000 244 A CB -0.686 18.269 19.000 -0.075 0.000 0.000 244 A HN 1.012 nan 8.150 nan 0.000 0.000 245 N N 0.000 118.661 118.700 -0.064 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.094 53.050 0.074 0.000 0.885 245 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667