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 3cru_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPILGYWKI KGLVQPTRLL LEYLEEKYEE HLYERDEGDK WRNKKFELGC DATA SEQUENCE EFPNLPYYID GDVKLTQSMA IIRYIADKHN MLGGCPKERA EISMLEGAVL DATA SEQUENCE DIRYGVSRIA YSKDFETLKV DFLSKLPEML KMFEDRLCHK TYLNGDHVTH DATA SEQUENCE PDFMLYDALD VVLYMDPMCL DAFPKLVCFK KRIEAIPQID KYLKSSKYIA DATA SEQUENCE WPLQGWQATF GGGD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 S N 2.372 118.076 115.700 0.006 0.000 2.605 2 S HA 0.467 4.940 4.470 0.006 0.000 0.324 2 S C -2.968 171.624 174.600 -0.013 0.000 0.978 2 S CA -0.729 57.478 58.200 0.012 0.000 0.864 2 S CB 1.627 64.835 63.200 0.012 0.000 1.095 2 S HN 0.344 nan 8.310 nan 0.000 0.460 3 P HA 0.293 nan 4.420 nan 0.000 0.266 3 P C -0.806 176.411 177.300 -0.138 0.000 1.193 3 P CA -0.046 62.960 63.100 -0.157 0.000 0.770 3 P CB 0.327 31.927 31.700 -0.166 0.000 0.836 4 I N 2.210 122.616 120.570 -0.274 0.000 2.433 4 I HA 0.333 4.507 4.170 0.006 0.000 0.292 4 I C 0.137 176.157 176.117 -0.162 0.000 1.001 4 I CA -0.903 60.280 61.300 -0.195 0.000 1.119 4 I CB 2.031 39.862 38.000 -0.281 0.000 1.289 4 I HN 0.175 nan 8.210 nan 0.000 0.438 5 L N 5.761 126.973 121.223 -0.019 0.000 2.316 5 L HA 0.663 5.006 4.340 0.006 0.000 0.280 5 L C -0.240 176.537 176.870 -0.154 0.000 1.006 5 L CA -0.162 54.699 54.840 0.035 0.000 0.836 5 L CB 1.272 43.411 42.059 0.134 0.000 1.221 5 L HN 0.744 nan 8.230 nan 0.000 0.418 6 G N 3.343 111.828 108.800 -0.525 0.000 2.379 6 G HA2 0.540 4.504 3.960 0.006 0.000 0.327 6 G HA3 0.540 4.504 3.960 0.006 0.000 0.327 6 G C -1.944 172.678 174.900 -0.464 0.000 1.145 6 G CA -0.177 44.465 45.100 -0.765 0.000 0.905 6 G HN 0.570 nan 8.290 nan 0.000 0.466 7 Y N 0.201 120.305 120.300 -0.326 0.000 2.814 7 Y HA 0.411 4.965 4.550 0.006 0.000 0.348 7 Y C -1.217 174.595 175.900 -0.147 0.000 1.245 7 Y CA -1.898 55.995 58.100 -0.345 0.000 1.086 7 Y CB 0.684 39.023 38.460 -0.202 0.000 1.373 7 Y HN 0.675 nan 8.280 nan 0.000 0.451 8 W N 3.119 123.976 121.300 -0.739 0.000 2.137 8 W HA 0.304 4.968 4.660 0.007 0.000 0.344 8 W C 0.385 176.851 176.519 -0.087 0.000 1.286 8 W CA -0.240 56.892 57.345 -0.356 0.000 1.240 8 W CB 0.461 29.516 29.460 -0.675 0.000 1.141 8 W HN 0.357 nan 8.180 nan 0.000 0.579 9 K N 4.596 125.251 120.400 0.426 0.000 2.480 9 K HA 0.196 4.520 4.320 0.006 0.000 0.241 9 K C -0.522 176.164 176.600 0.142 0.000 1.261 9 K CA 0.063 56.536 56.287 0.309 0.000 1.193 9 K CB -0.947 31.775 32.500 0.370 0.000 1.598 9 K HN 0.477 nan 8.250 nan 0.000 0.278 10 I N -2.743 117.832 120.570 0.009 0.000 3.352 10 I HA 0.316 4.490 4.170 0.006 0.000 0.316 10 I C 0.032 176.147 176.117 -0.004 0.000 1.214 10 I CA -1.224 59.957 61.300 -0.197 0.000 0.934 10 I CB 1.636 39.304 38.000 -0.554 0.000 1.310 10 I HN -0.055 nan 8.210 nan 0.000 0.475 11 K N 1.215 121.553 120.400 -0.103 0.000 2.020 11 K HA 0.257 4.580 4.320 0.006 0.000 0.206 11 K C 1.306 177.927 176.600 0.035 0.000 1.038 11 K CA 1.162 57.435 56.287 -0.023 0.000 0.947 11 K CB -0.691 31.759 32.500 -0.083 0.000 0.744 11 K HN 0.949 nan 8.250 nan 0.000 0.442 12 G N 1.619 110.421 108.800 0.003 0.000 2.629 12 G HA2 -0.360 3.604 3.960 0.006 0.000 0.335 12 G HA3 -0.360 3.604 3.960 0.006 0.000 0.335 12 G C 0.781 175.676 174.900 -0.009 0.000 1.347 12 G CA 0.806 45.957 45.100 0.084 0.000 0.979 12 G HN 0.270 nan 8.290 nan 0.000 0.534 13 L N -0.283 120.905 121.223 -0.058 0.000 2.376 13 L HA 0.106 4.449 4.340 0.006 0.000 0.219 13 L C 2.703 179.382 176.870 -0.318 0.000 1.133 13 L CA 0.771 55.523 54.840 -0.147 0.000 0.816 13 L CB -0.266 41.749 42.059 -0.073 0.000 0.933 13 L HN 0.308 nan 8.230 nan 0.000 0.449 14 V N -0.987 118.597 119.914 -0.549 0.000 3.644 14 V HA -0.080 4.044 4.120 0.006 0.000 0.267 14 V C 2.171 178.134 176.094 -0.219 0.000 1.277 14 V CA 0.533 62.558 62.300 -0.459 0.000 1.096 14 V CB 0.670 32.073 31.823 -0.701 0.000 0.828 14 V HN 0.392 nan 8.190 nan 0.000 0.446 15 Q N 1.612 121.342 119.800 -0.117 0.000 2.045 15 Q HA -0.164 4.180 4.340 0.006 0.000 0.206 15 Q C -0.332 175.656 176.000 -0.020 0.000 0.991 15 Q CA 2.867 58.669 55.803 -0.003 0.000 0.851 15 Q CB -1.345 27.436 28.738 0.072 0.000 0.911 15 Q HN 0.454 nan 8.270 nan 0.000 0.418 16 P HA -0.120 nan 4.420 nan 0.000 0.217 16 P C 0.980 178.213 177.300 -0.111 0.000 1.148 16 P CA 1.824 64.931 63.100 0.013 0.000 0.828 16 P CB -0.155 31.574 31.700 0.049 0.000 0.783 17 T N -0.916 113.540 114.554 -0.162 0.000 2.777 17 T HA -0.110 4.243 4.350 0.006 0.000 0.266 17 T C 1.783 176.272 174.700 -0.351 0.000 1.040 17 T CA 1.157 63.107 62.100 -0.250 0.000 1.141 17 T CB -0.459 68.253 68.868 -0.260 0.000 0.868 17 T HN 0.150 nan 8.240 nan 0.000 0.444 18 R N 0.596 120.911 120.500 -0.308 0.000 2.091 18 R HA -0.003 4.340 4.340 0.006 0.000 0.238 18 R C 2.472 178.442 176.300 -0.550 0.000 1.136 18 R CA 1.143 57.019 56.100 -0.372 0.000 0.959 18 R CB -0.623 29.596 30.300 -0.135 0.000 0.856 18 R HN 0.365 nan 8.270 nan 0.000 0.437 19 L N 0.616 121.526 121.223 -0.522 0.000 2.042 19 L HA -0.202 4.142 4.340 0.006 0.000 0.210 19 L C 2.575 178.810 176.870 -1.060 0.000 1.076 19 L CA 1.102 55.496 54.840 -0.743 0.000 0.749 19 L CB -0.510 41.206 42.059 -0.571 0.000 0.893 19 L HN 0.283 nan 8.230 nan 0.000 0.432 20 L N -0.522 120.133 121.223 -0.945 0.000 2.046 20 L HA -0.242 4.102 4.340 0.006 0.000 0.208 20 L C 2.633 179.237 176.870 -0.444 0.000 1.077 20 L CA 1.222 55.614 54.840 -0.745 0.000 0.747 20 L CB -0.109 41.746 42.059 -0.339 0.000 0.896 20 L HN 0.253 nan 8.230 nan 0.000 0.432 21 L N 0.096 121.048 121.223 -0.452 0.000 1.989 21 L HA -0.247 4.096 4.340 0.006 0.000 0.211 21 L C 2.750 179.486 176.870 -0.224 0.000 1.071 21 L CA 1.741 56.360 54.840 -0.368 0.000 0.749 21 L CB -1.368 40.306 42.059 -0.641 0.000 0.890 21 L HN 0.294 nan 8.230 nan 0.000 0.431 22 E N -1.387 118.652 120.200 -0.269 0.000 2.085 22 E HA -0.289 4.064 4.350 0.006 0.000 0.194 22 E C 2.168 178.678 176.600 -0.149 0.000 0.994 22 E CA 1.370 57.664 56.400 -0.178 0.000 0.801 22 E CB -0.669 28.828 29.700 -0.338 0.000 0.743 22 E HN 0.568 nan 8.360 nan 0.000 0.453 23 Y N 0.991 121.083 120.300 -0.346 0.000 2.207 23 Y HA -0.200 4.353 4.550 0.006 0.000 0.287 23 Y C 1.916 177.711 175.900 -0.174 0.000 1.156 23 Y CA 1.160 59.117 58.100 -0.238 0.000 1.182 23 Y CB -0.072 38.225 38.460 -0.272 0.000 0.979 23 Y HN -0.031 nan 8.280 nan 0.000 0.521 24 L N 0.936 121.984 121.223 -0.291 0.000 2.492 24 L HA 0.005 4.348 4.340 0.006 0.000 0.223 24 L C 0.692 177.412 176.870 -0.249 0.000 1.132 24 L CA 0.974 55.574 54.840 -0.400 0.000 0.850 24 L CB -1.153 40.583 42.059 -0.539 0.000 0.966 24 L HN 0.291 nan 8.230 nan 0.000 0.454 25 E N -0.338 119.764 120.200 -0.165 0.000 2.513 25 E HA -0.201 4.152 4.350 0.006 0.000 0.257 25 E C -0.002 176.598 176.600 -0.001 0.000 1.098 25 E CA 0.151 56.511 56.400 -0.068 0.000 0.752 25 E CB -0.913 28.740 29.700 -0.078 0.000 1.324 25 E HN 0.412 nan 8.360 nan 0.000 0.403 26 E N 1.049 121.262 120.200 0.022 0.000 2.354 26 E HA 0.183 4.537 4.350 0.006 0.000 0.269 26 E C 0.175 176.902 176.600 0.212 0.000 1.036 26 E CA -0.214 56.251 56.400 0.108 0.000 0.876 26 E CB 1.145 30.897 29.700 0.087 0.000 1.009 26 E HN 0.050 nan 8.360 nan 0.000 0.416 27 K N 2.664 123.170 120.400 0.176 0.000 2.249 27 K HA 0.202 4.525 4.320 0.006 0.000 0.280 27 K C -1.293 175.462 176.600 0.259 0.000 1.033 27 K CA -0.235 56.138 56.287 0.143 0.000 0.946 27 K CB 0.286 32.829 32.500 0.071 0.000 1.005 27 K HN 0.462 nan 8.250 nan 0.000 0.469 28 Y N 0.100 120.420 120.300 0.033 0.000 2.573 28 Y HA 0.431 4.985 4.550 0.006 0.000 0.328 28 Y C -1.450 174.461 175.900 0.018 0.000 1.170 28 Y CA -1.131 56.988 58.100 0.032 0.000 1.078 28 Y CB 0.914 39.421 38.460 0.078 0.000 1.341 28 Y HN 0.474 nan 8.280 nan 0.000 0.459 29 E N 1.948 122.169 120.200 0.034 0.000 2.232 29 E HA 0.496 4.850 4.350 0.006 0.000 0.264 29 E C -1.207 175.435 176.600 0.070 0.000 0.973 29 E CA -0.960 55.419 56.400 -0.035 0.000 0.849 29 E CB 2.246 31.934 29.700 -0.019 0.000 1.198 29 E HN 0.808 nan 8.360 nan 0.000 0.407 30 E N 0.066 120.301 120.200 0.058 0.000 2.266 30 E HA 0.322 4.676 4.350 0.006 0.000 0.268 30 E C -0.971 175.709 176.600 0.133 0.000 0.879 30 E CA -0.452 56.010 56.400 0.102 0.000 0.762 30 E CB 1.747 31.543 29.700 0.160 0.000 1.199 30 E HN 0.357 nan 8.360 nan 0.000 0.422 31 H N 2.443 121.504 119.070 -0.015 0.000 2.673 31 H HA 0.228 4.788 4.556 0.006 0.000 0.293 31 H C -0.873 174.337 175.328 -0.197 0.000 1.065 31 H CA -0.908 55.066 56.048 -0.123 0.000 1.236 31 H CB 0.661 30.407 29.762 -0.027 0.000 1.389 31 H HN -0.029 nan 8.280 nan 0.000 0.481 32 L N 4.858 126.032 121.223 -0.082 0.000 2.265 32 L HA 0.205 4.548 4.340 0.006 0.000 0.289 32 L C -0.614 176.185 176.870 -0.120 0.000 1.033 32 L CA -0.741 54.087 54.840 -0.021 0.000 0.814 32 L CB -0.141 41.962 42.059 0.074 0.000 1.203 32 L HN 0.594 nan 8.230 nan 0.000 0.423 33 Y N 2.468 122.805 120.300 0.062 0.000 2.350 33 Y HA 0.283 4.836 4.550 0.006 0.000 0.340 33 Y C 1.096 177.233 175.900 0.396 0.000 1.006 33 Y CA -0.460 57.724 58.100 0.140 0.000 1.166 33 Y CB 0.832 39.217 38.460 -0.124 0.000 1.168 33 Y HN 0.484 nan 8.280 nan 0.000 0.502 34 E N 2.832 123.238 120.200 0.344 0.000 2.369 34 E HA 0.065 4.418 4.350 0.006 0.000 0.255 34 E C 1.177 177.730 176.600 -0.078 0.000 1.172 34 E CA -0.378 56.109 56.400 0.145 0.000 0.932 34 E CB 0.575 30.278 29.700 0.005 0.000 1.040 34 E HN 0.753 nan 8.360 nan 0.000 0.454 35 R N 0.900 120.863 120.500 -0.895 0.000 2.193 35 R HA -0.127 4.217 4.340 0.006 0.000 0.229 35 R C 0.488 176.538 176.300 -0.416 0.000 1.110 35 R CA 1.702 57.107 56.100 -1.158 0.000 0.988 35 R CB -0.132 29.074 30.300 -1.824 0.000 0.871 35 R HN 0.315 nan 8.270 nan 0.000 0.458 36 D N 0.558 120.811 120.400 -0.246 0.000 2.358 36 D HA -0.009 4.635 4.640 0.006 0.000 0.224 36 D C 0.017 176.334 176.300 0.030 0.000 1.123 36 D CA -0.076 53.865 54.000 -0.097 0.000 0.833 36 D CB 0.194 40.935 40.800 -0.099 0.000 0.946 36 D HN 0.470 nan 8.370 nan 0.000 0.505 37 E N -0.055 120.227 120.200 0.138 0.000 2.685 37 E HA 0.224 4.577 4.350 0.006 0.000 0.208 37 E C 1.517 178.357 176.600 0.400 0.000 0.996 37 E CA -0.285 56.268 56.400 0.255 0.000 1.054 37 E CB 0.805 30.674 29.700 0.282 0.000 1.075 37 E HN 0.324 nan 8.360 nan 0.000 0.460 38 G N 2.239 111.258 108.800 0.366 0.000 2.450 38 G HA2 -0.290 3.674 3.960 0.006 0.000 0.220 38 G HA3 -0.290 3.674 3.960 0.006 0.000 0.220 38 G C 1.310 176.401 174.900 0.319 0.000 1.130 38 G CA 1.141 46.513 45.100 0.454 0.000 0.760 38 G HN 0.363 nan 8.290 nan 0.000 0.557 39 D N 1.008 121.533 120.400 0.208 0.000 2.097 39 D HA -0.159 4.484 4.640 0.006 0.000 0.195 39 D C 2.118 178.500 176.300 0.138 0.000 0.989 39 D CA 1.235 55.313 54.000 0.131 0.000 0.827 39 D CB -0.429 40.426 40.800 0.092 0.000 0.966 39 D HN 0.404 nan 8.370 nan 0.000 0.456 40 K N 0.237 120.761 120.400 0.207 0.000 2.147 40 K HA -0.157 4.167 4.320 0.006 0.000 0.205 40 K C 2.165 178.964 176.600 0.330 0.000 1.049 40 K CA 1.056 57.486 56.287 0.239 0.000 0.936 40 K CB -0.251 32.410 32.500 0.268 0.000 0.722 40 K HN 0.441 nan 8.250 nan 0.000 0.446 41 W N 0.905 122.280 121.300 0.126 0.000 2.441 41 W HA -0.109 4.554 4.660 0.005 0.000 0.302 41 W C 1.442 177.904 176.519 -0.094 0.000 1.191 41 W CA 0.269 57.511 57.345 -0.171 0.000 1.327 41 W CB -0.040 29.082 29.460 -0.563 0.000 1.128 41 W HN -0.045 nan 8.180 nan 0.000 0.522 42 R N 1.217 121.502 120.500 -0.359 0.000 2.241 42 R HA -0.180 4.163 4.340 0.006 0.000 0.224 42 R C 1.439 177.572 176.300 -0.278 0.000 1.101 42 R CA 1.514 57.351 56.100 -0.439 0.000 0.995 42 R CB -1.107 29.119 30.300 -0.125 0.000 0.870 42 R HN 0.365 nan 8.270 nan 0.000 0.463 43 N N 0.220 118.826 118.700 -0.156 0.000 2.373 43 N HA -0.052 4.691 4.740 0.006 0.000 0.181 43 N C 1.325 176.776 175.510 -0.098 0.000 1.082 43 N CA 0.727 53.732 53.050 -0.075 0.000 0.885 43 N CB 0.308 38.793 38.487 -0.004 0.000 0.977 43 N HN 0.005 nan 8.380 nan 0.000 0.462 44 K N -0.231 120.058 120.400 -0.186 0.000 2.399 44 K HA 0.202 4.525 4.320 0.006 0.000 0.196 44 K C 1.576 177.941 176.600 -0.391 0.000 1.103 44 K CA -0.051 56.149 56.287 -0.146 0.000 0.986 44 K CB 0.190 32.749 32.500 0.098 0.000 0.952 44 K HN -0.066 nan 8.250 nan 0.000 0.541 45 K N -0.015 119.817 120.400 -0.947 0.000 2.077 45 K HA -0.195 4.129 4.320 0.006 0.000 0.213 45 K C 0.733 176.806 176.600 -0.878 0.000 1.051 45 K CA 1.902 57.346 56.287 -1.405 0.000 0.929 45 K CB -0.130 31.262 32.500 -1.846 0.000 0.715 45 K HN 0.102 nan 8.250 nan 0.000 0.451 46 F N 0.452 120.204 119.950 -0.331 0.000 2.727 46 F HA 0.117 4.647 4.527 0.005 0.000 0.302 46 F C 1.760 177.469 175.800 -0.151 0.000 1.097 46 F CA -0.008 57.871 58.000 -0.202 0.000 1.330 46 F CB 0.473 39.368 39.000 -0.174 0.000 1.084 46 F HN 0.013 nan 8.300 nan 0.000 0.578 47 E N 0.247 120.421 120.200 -0.044 0.000 2.166 47 E HA 0.074 4.427 4.350 0.006 0.000 0.192 47 E C 2.292 178.863 176.600 -0.049 0.000 0.967 47 E CA 0.507 56.889 56.400 -0.030 0.000 0.840 47 E CB -0.482 29.199 29.700 -0.032 0.000 0.795 47 E HN 0.380 nan 8.360 nan 0.000 0.470 48 L N 0.267 121.430 121.223 -0.100 0.000 2.187 48 L HA -0.051 4.292 4.340 0.006 0.000 0.213 48 L C 1.521 178.345 176.870 -0.076 0.000 1.100 48 L CA 1.103 55.875 54.840 -0.112 0.000 0.765 48 L CB -0.792 41.121 42.059 -0.244 0.000 0.904 48 L HN 0.271 nan 8.230 nan 0.000 0.437 49 G N -1.105 107.661 108.800 -0.058 0.000 2.137 49 G HA2 -0.241 3.722 3.960 0.006 0.000 0.237 49 G HA3 -0.241 3.722 3.960 0.006 0.000 0.237 49 G C 0.186 175.068 174.900 -0.030 0.000 1.002 49 G CA -0.129 44.952 45.100 -0.032 0.000 0.702 49 G HN 0.324 nan 8.290 nan 0.000 0.515 50 C N 0.800 120.074 119.300 -0.043 0.000 2.652 50 C HA 0.398 4.861 4.460 0.006 0.000 0.412 50 C C 1.987 176.977 174.990 0.001 0.000 1.294 50 C CA -0.424 58.590 59.018 -0.007 0.000 2.127 50 C CB 1.078 28.819 27.740 0.002 0.000 2.691 50 C HN 0.556 nan 8.230 nan 0.000 0.615 51 E N 0.809 121.041 120.200 0.052 0.000 2.031 51 E HA -0.101 4.253 4.350 0.006 0.000 0.193 51 E C -0.134 176.319 176.600 -0.246 0.000 0.994 51 E CA 1.555 57.947 56.400 -0.012 0.000 0.800 51 E CB -0.049 29.797 29.700 0.243 0.000 0.752 51 E HN 0.712 nan 8.360 nan 0.000 0.447 52 F N 0.982 120.955 119.950 0.037 0.000 2.453 52 F HA 0.321 4.852 4.527 0.005 0.000 0.358 52 F C -2.286 173.543 175.800 0.049 0.000 1.129 52 F CA -2.952 55.077 58.000 0.048 0.000 1.200 52 F CB 0.988 40.017 39.000 0.048 0.000 1.431 52 F HN -0.270 nan 8.300 nan 0.000 0.503 53 P HA -0.074 nan 4.420 nan 0.000 0.257 53 P C -0.278 177.123 177.300 0.168 0.000 1.153 53 P CA 0.924 64.031 63.100 0.013 0.000 0.762 53 P CB 0.281 31.786 31.700 -0.324 0.000 0.743 54 N N 1.911 120.799 118.700 0.312 0.000 3.501 54 N HA 0.379 5.123 4.740 0.006 0.000 0.235 54 N C -1.961 173.641 175.510 0.153 0.000 1.442 54 N CA -0.688 52.529 53.050 0.279 0.000 0.872 54 N CB 0.546 39.149 38.487 0.194 0.000 1.414 54 N HN 0.102 nan 8.380 nan 0.000 0.485 55 L N 1.874 123.062 121.223 -0.057 0.000 2.385 55 L HA 0.635 4.979 4.340 0.006 0.000 0.273 55 L C -2.152 174.768 176.870 0.083 0.000 0.990 55 L CA -1.541 53.169 54.840 -0.218 0.000 0.821 55 L CB 2.078 43.656 42.059 -0.802 0.000 1.279 55 L HN 0.483 nan 8.230 nan 0.000 0.412 56 P HA 0.236 nan 4.420 nan 0.000 0.276 56 P C -1.799 175.529 177.300 0.046 0.000 1.261 56 P CA -0.206 62.889 63.100 -0.008 0.000 0.800 56 P CB 0.944 32.538 31.700 -0.177 0.000 1.066 57 Y N -1.923 118.406 120.300 0.048 0.000 2.524 57 Y HA 0.665 5.218 4.550 0.006 0.000 0.347 57 Y C -1.828 174.158 175.900 0.142 0.000 1.005 57 Y CA -1.768 56.385 58.100 0.089 0.000 1.025 57 Y CB 1.193 39.715 38.460 0.102 0.000 1.275 57 Y HN 0.329 nan 8.280 nan 0.000 0.460 58 Y N 4.170 124.598 120.300 0.213 0.000 2.327 58 Y HA 0.651 5.204 4.550 0.006 0.000 0.325 58 Y C -1.511 174.460 175.900 0.119 0.000 0.999 58 Y CA -1.592 56.580 58.100 0.120 0.000 1.195 58 Y CB 1.013 39.498 38.460 0.041 0.000 1.132 58 Y HN 0.770 nan 8.280 nan 0.000 0.455 59 I N 5.989 126.457 120.570 -0.170 0.000 2.312 59 I HA 0.171 4.345 4.170 0.006 0.000 0.290 59 I C 0.093 176.011 176.117 -0.333 0.000 1.008 59 I CA -0.087 61.116 61.300 -0.161 0.000 1.226 59 I CB 1.246 39.213 38.000 -0.055 0.000 1.371 59 I HN 0.620 nan 8.210 nan 0.000 0.468 60 D N 4.069 124.344 120.400 -0.208 0.000 2.369 60 D HA 0.140 4.784 4.640 0.006 0.000 0.211 60 D C 1.555 177.836 176.300 -0.031 0.000 1.077 60 D CA 0.792 54.722 54.000 -0.116 0.000 0.842 60 D CB 0.639 41.500 40.800 0.101 0.000 0.947 60 D HN 0.804 nan 8.370 nan 0.000 0.509 61 G N 1.136 109.914 108.800 -0.037 0.000 2.328 61 G HA2 -0.353 3.610 3.960 0.006 0.000 0.256 61 G HA3 -0.353 3.610 3.960 0.006 0.000 0.256 61 G C 0.959 175.864 174.900 0.008 0.000 1.014 61 G CA 0.722 45.815 45.100 -0.011 0.000 0.620 61 G HN 0.489 nan 8.290 nan 0.000 0.530 62 D N -0.447 119.967 120.400 0.023 0.000 2.423 62 D HA 0.345 4.988 4.640 0.006 0.000 0.208 62 D C 0.653 176.962 176.300 0.015 0.000 1.068 62 D CA 1.120 55.145 54.000 0.042 0.000 0.860 62 D CB 0.858 41.716 40.800 0.096 0.000 0.992 62 D HN 0.631 nan 8.370 nan 0.000 0.504 63 V N 0.199 120.102 119.914 -0.019 0.000 3.242 63 V HA 0.375 4.498 4.120 0.006 0.000 0.298 63 V C -1.836 174.226 176.094 -0.053 0.000 1.352 63 V CA -0.733 61.527 62.300 -0.067 0.000 1.052 63 V CB 2.344 34.045 31.823 -0.204 0.000 1.101 63 V HN -0.174 nan 8.190 nan 0.000 0.446 64 K N 4.143 124.522 120.400 -0.035 0.000 2.646 64 K HA 0.497 4.821 4.320 0.006 0.000 0.210 64 K C -1.364 175.257 176.600 0.035 0.000 1.020 64 K CA -0.370 55.919 56.287 0.003 0.000 1.040 64 K CB 1.346 33.847 32.500 0.002 0.000 1.253 64 K HN 0.415 nan 8.250 nan 0.000 0.532 65 L N 1.251 122.508 121.223 0.057 0.000 2.360 65 L HA 0.449 4.792 4.340 0.006 0.000 0.271 65 L C 1.334 178.291 176.870 0.145 0.000 1.057 65 L CA 0.313 55.194 54.840 0.068 0.000 0.803 65 L CB 1.624 43.683 42.059 -0.000 0.000 1.207 65 L HN 0.707 nan 8.230 nan 0.000 0.445 66 T N -3.068 111.560 114.554 0.123 0.000 3.046 66 T HA 0.228 4.581 4.350 0.006 0.000 0.270 66 T C 0.372 175.128 174.700 0.094 0.000 0.920 66 T CA -0.326 61.865 62.100 0.152 0.000 0.874 66 T CB 0.236 69.221 68.868 0.196 0.000 1.214 66 T HN 0.335 nan 8.240 nan 0.000 0.536 67 Q N 2.606 122.433 119.800 0.045 0.000 2.296 67 Q HA 0.374 4.717 4.340 0.006 0.000 0.257 67 Q C 1.419 177.421 176.000 0.003 0.000 0.942 67 Q CA 0.253 56.069 55.803 0.022 0.000 0.939 67 Q CB 1.891 30.624 28.738 -0.008 0.000 1.198 67 Q HN 0.535 nan 8.270 nan 0.000 0.429 68 S N 2.907 118.606 115.700 -0.003 0.000 2.381 68 S HA -0.248 4.225 4.470 0.006 0.000 0.230 68 S C 1.588 176.158 174.600 -0.050 0.000 1.052 68 S CA 1.335 59.506 58.200 -0.049 0.000 1.068 68 S CB -0.036 63.130 63.200 -0.056 0.000 0.918 68 S HN 0.571 nan 8.310 nan 0.000 0.448 69 M N 1.716 121.310 119.600 -0.009 0.000 2.229 69 M HA 0.192 4.676 4.480 0.006 0.000 0.264 69 M C 2.653 178.929 176.300 -0.040 0.000 1.063 69 M CA 1.341 56.634 55.300 -0.013 0.000 1.114 69 M CB -1.854 30.766 32.600 0.032 0.000 1.387 69 M HN 0.592 nan 8.290 nan 0.000 0.420 70 A N 0.120 122.923 122.820 -0.028 0.000 1.968 70 A HA -0.054 4.269 4.320 0.006 0.000 0.217 70 A C 2.217 179.784 177.584 -0.028 0.000 1.169 70 A CA 0.977 52.999 52.037 -0.025 0.000 0.638 70 A CB -0.617 18.370 19.000 -0.023 0.000 0.812 70 A HN 0.433 nan 8.150 nan 0.000 0.446 71 I N -0.773 119.760 120.570 -0.060 0.000 2.286 71 I HA -0.167 4.006 4.170 0.006 0.000 0.245 71 I C 2.377 178.377 176.117 -0.195 0.000 1.104 71 I CA 1.177 62.407 61.300 -0.116 0.000 1.397 71 I CB -0.166 37.754 38.000 -0.134 0.000 1.072 71 I HN 0.378 nan 8.210 nan 0.000 0.417 72 I N 0.803 121.255 120.570 -0.196 0.000 2.252 72 I HA -0.280 3.893 4.170 0.006 0.000 0.245 72 I C 2.752 178.669 176.117 -0.332 0.000 1.102 72 I CA 1.408 62.556 61.300 -0.253 0.000 1.385 72 I CB -0.104 37.785 38.000 -0.186 0.000 1.064 72 I HN 0.141 nan 8.210 nan 0.000 0.414 73 R N -0.590 119.727 120.500 -0.304 0.000 2.075 73 R HA -0.225 4.119 4.340 0.006 0.000 0.232 73 R C 2.324 178.528 176.300 -0.158 0.000 1.126 73 R CA 1.827 57.735 56.100 -0.319 0.000 0.963 73 R CB -0.649 29.544 30.300 -0.178 0.000 0.858 73 R HN 0.421 nan 8.270 nan 0.000 0.435 74 Y N 1.679 121.868 120.300 -0.185 0.000 2.128 74 Y HA -0.216 4.338 4.550 0.006 0.000 0.284 74 Y C 1.932 177.759 175.900 -0.122 0.000 1.154 74 Y CA 1.372 59.396 58.100 -0.126 0.000 1.149 74 Y CB -0.336 38.056 38.460 -0.112 0.000 0.976 74 Y HN -0.068 nan 8.280 nan 0.000 0.505 75 I N 0.135 120.488 120.570 -0.362 0.000 2.163 75 I HA -0.366 3.807 4.170 0.006 0.000 0.243 75 I C 2.668 178.665 176.117 -0.199 0.000 1.085 75 I CA 1.476 62.558 61.300 -0.364 0.000 1.347 75 I CB -0.789 37.005 38.000 -0.343 0.000 1.044 75 I HN 0.362 nan 8.210 nan 0.000 0.408 76 A N -0.014 122.698 122.820 -0.180 0.000 1.930 76 A HA -0.272 4.051 4.320 0.006 0.000 0.217 76 A C 1.973 179.532 177.584 -0.042 0.000 1.175 76 A CA 2.067 54.062 52.037 -0.070 0.000 0.627 76 A CB -0.629 18.323 19.000 -0.079 0.000 0.815 76 A HN 0.417 nan 8.150 nan 0.000 0.443 77 D N -0.190 120.138 120.400 -0.120 0.000 2.182 77 D HA -0.128 4.515 4.640 0.006 0.000 0.201 77 D C 1.830 178.053 176.300 -0.129 0.000 0.986 77 D CA 1.317 55.258 54.000 -0.098 0.000 0.847 77 D CB -0.124 40.620 40.800 -0.094 0.000 0.942 77 D HN 0.498 nan 8.370 nan 0.000 0.467 78 K N -1.018 119.252 120.400 -0.217 0.000 2.283 78 K HA -0.067 4.256 4.320 0.006 0.000 0.202 78 K C 1.075 177.514 176.600 -0.269 0.000 1.048 78 K CA 0.766 56.901 56.287 -0.254 0.000 0.948 78 K CB -0.002 32.310 32.500 -0.313 0.000 0.742 78 K HN 0.417 nan 8.250 nan 0.000 0.458 79 H N 0.569 119.570 119.070 -0.114 0.000 2.487 79 H HA 0.171 4.731 4.556 0.006 0.000 0.290 79 H C -0.234 175.067 175.328 -0.045 0.000 1.081 79 H CA -0.203 55.805 56.048 -0.067 0.000 1.116 79 H CB 0.329 30.062 29.762 -0.049 0.000 1.560 79 H HN 0.223 nan 8.280 nan 0.000 0.548 80 N N 0.510 119.216 118.700 0.010 0.000 2.708 80 N HA -0.188 4.555 4.740 0.006 0.000 0.251 80 N C -0.295 175.234 175.510 0.032 0.000 1.123 80 N CA 0.785 53.839 53.050 0.006 0.000 0.739 80 N CB -1.603 36.879 38.487 -0.008 0.000 1.113 80 N HN 0.470 nan 8.380 nan 0.000 0.561 81 M N 0.228 119.861 119.600 0.055 0.000 2.129 81 M HA 0.377 4.860 4.480 0.006 0.000 0.348 81 M C 0.854 177.199 176.300 0.074 0.000 1.116 81 M CA -0.224 55.119 55.300 0.071 0.000 1.022 81 M CB 1.687 34.347 32.600 0.101 0.000 1.599 81 M HN 0.068 nan 8.290 nan 0.000 0.449 82 L N 0.954 122.225 121.223 0.080 0.000 2.303 82 L HA 0.194 4.537 4.340 0.006 0.000 0.448 82 L C 0.127 177.037 176.870 0.067 0.000 0.924 82 L CA 1.171 56.066 54.840 0.092 0.000 1.998 82 L CB -0.671 41.420 42.059 0.053 0.000 1.970 82 L HN 0.895 nan 8.230 nan 0.000 0.498 83 G N -1.843 106.985 108.800 0.047 0.000 2.586 83 G HA2 0.509 4.473 3.960 0.006 0.000 0.105 83 G HA3 0.509 4.473 3.960 0.006 0.000 0.105 83 G C 0.466 175.384 174.900 0.029 0.000 1.129 83 G CA 0.295 45.418 45.100 0.037 0.000 1.127 83 G HN 0.846 nan 8.290 nan 0.000 0.532 84 G N -1.647 107.167 108.800 0.024 0.000 4.111 84 G HA2 0.470 4.434 3.960 0.006 0.000 0.216 84 G HA3 0.470 4.434 3.960 0.006 0.000 0.216 84 G C 0.282 175.192 174.900 0.017 0.000 0.822 84 G CA 1.294 46.405 45.100 0.019 0.000 0.845 84 G HN 2.326 nan 8.290 nan 0.000 0.533 85 C N -2.916 116.395 119.300 0.018 0.000 3.292 85 C HA 0.668 5.131 4.460 0.006 0.000 0.338 85 C C -1.774 173.226 174.990 0.017 0.000 1.323 85 C CA -0.858 58.169 59.018 0.016 0.000 1.232 85 C CB 1.113 28.862 27.740 0.014 0.000 1.517 85 C HN 0.020 nan 8.230 nan 0.000 0.470 86 P HA -0.210 nan 4.420 nan 0.000 0.215 86 P C 1.658 178.966 177.300 0.014 0.000 1.163 86 P CA 2.519 65.628 63.100 0.015 0.000 0.894 86 P CB 0.057 31.764 31.700 0.012 0.000 0.791 87 K N -0.080 120.327 120.400 0.012 0.000 2.074 87 K HA -0.253 4.071 4.320 0.006 0.000 0.209 87 K C 2.185 178.792 176.600 0.012 0.000 1.048 87 K CA 1.794 58.087 56.287 0.010 0.000 0.926 87 K CB -0.301 32.204 32.500 0.008 0.000 0.713 87 K HN 0.095 nan 8.250 nan 0.000 0.444 88 E N -0.084 120.126 120.200 0.016 0.000 2.112 88 E HA -0.144 4.210 4.350 0.006 0.000 0.190 88 E C 2.148 178.762 176.600 0.023 0.000 0.979 88 E CA 0.563 56.975 56.400 0.020 0.000 0.814 88 E CB 0.153 29.867 29.700 0.024 0.000 0.762 88 E HN 0.193 nan 8.360 nan 0.000 0.460 89 R N 0.130 120.646 120.500 0.026 0.000 2.096 89 R HA -0.088 4.255 4.340 0.006 0.000 0.235 89 R C 2.147 178.466 176.300 0.031 0.000 1.127 89 R CA 1.373 57.493 56.100 0.034 0.000 0.968 89 R CB -0.193 30.126 30.300 0.032 0.000 0.861 89 R HN 0.154 nan 8.270 nan 0.000 0.440 90 A N 0.136 122.969 122.820 0.021 0.000 1.898 90 A HA -0.179 4.145 4.320 0.006 0.000 0.216 90 A C 1.999 179.588 177.584 0.009 0.000 1.181 90 A CA 1.580 53.627 52.037 0.016 0.000 0.620 90 A CB -0.474 18.532 19.000 0.010 0.000 0.819 90 A HN 0.348 nan 8.150 nan 0.000 0.442 91 E N 0.182 120.385 120.200 0.006 0.000 2.085 91 E HA -0.173 4.180 4.350 0.006 0.000 0.194 91 E C 1.663 178.258 176.600 -0.007 0.000 0.994 91 E CA 1.581 57.978 56.400 -0.004 0.000 0.801 91 E CB -0.345 29.355 29.700 -0.001 0.000 0.743 91 E HN 0.629 nan 8.360 nan 0.000 0.453 92 I N -0.144 120.426 120.570 0.001 0.000 2.493 92 I HA -0.188 3.986 4.170 0.006 0.000 0.254 92 I C 1.960 178.072 176.117 -0.008 0.000 1.160 92 I CA 0.804 62.095 61.300 -0.016 0.000 1.445 92 I CB -0.007 37.998 38.000 0.008 0.000 1.086 92 I HN 0.073 nan 8.210 nan 0.000 0.433 93 S N 0.116 115.831 115.700 0.025 0.000 2.436 93 S HA -0.056 4.418 4.470 0.006 0.000 0.228 93 S C 1.900 176.513 174.600 0.021 0.000 1.014 93 S CA 0.685 58.909 58.200 0.040 0.000 0.950 93 S CB -0.042 63.185 63.200 0.046 0.000 0.784 93 S HN 0.403 nan 8.310 nan 0.000 0.504 94 M N 1.115 120.718 119.600 0.004 0.000 2.132 94 M HA -0.034 4.449 4.480 0.006 0.000 0.263 94 M C 1.646 177.941 176.300 -0.008 0.000 1.065 94 M CA 1.437 56.732 55.300 -0.008 0.000 1.122 94 M CB -0.236 32.348 32.600 -0.025 0.000 1.365 94 M HN 0.267 nan 8.290 nan 0.000 0.411 95 L N 0.069 121.287 121.223 -0.008 0.000 2.017 95 L HA -0.229 4.115 4.340 0.006 0.000 0.208 95 L C 2.299 179.200 176.870 0.052 0.000 1.073 95 L CA 1.513 56.374 54.840 0.035 0.000 0.745 95 L CB -0.931 41.130 42.059 0.004 0.000 0.894 95 L HN 0.370 nan 8.230 nan 0.000 0.432 96 E N 0.233 120.429 120.200 -0.008 0.000 2.026 96 E HA -0.267 4.087 4.350 0.006 0.000 0.206 96 E C 2.138 178.752 176.600 0.023 0.000 1.028 96 E CA 1.481 57.881 56.400 -0.001 0.000 0.845 96 E CB -0.531 29.198 29.700 0.048 0.000 0.772 96 E HN 0.575 nan 8.360 nan 0.000 0.462 97 G N 0.781 109.602 108.800 0.036 0.000 2.469 97 G HA2 -0.298 3.666 3.960 0.006 0.000 0.220 97 G HA3 -0.298 3.666 3.960 0.006 0.000 0.220 97 G C 1.649 176.585 174.900 0.060 0.000 1.136 97 G CA 1.175 46.301 45.100 0.045 0.000 0.759 97 G HN 0.379 nan 8.290 nan 0.000 0.562 98 A N 0.298 123.167 122.820 0.082 0.000 1.969 98 A HA 0.121 4.444 4.320 0.006 0.000 0.218 98 A C 2.682 180.431 177.584 0.275 0.000 1.169 98 A CA 2.254 54.367 52.037 0.127 0.000 0.635 98 A CB -0.578 18.421 19.000 -0.001 0.000 0.810 98 A HN 0.943 nan 8.150 nan 0.000 0.445 99 V N -2.835 117.219 119.914 0.234 0.000 2.407 99 V HA -0.097 4.026 4.120 0.006 0.000 0.245 99 V C 2.090 178.161 176.094 -0.039 0.000 1.041 99 V CA 1.455 63.777 62.300 0.036 0.000 1.040 99 V CB -0.900 30.843 31.823 -0.132 0.000 0.671 99 V HN 0.223 nan 8.190 nan 0.000 0.455 100 L N 1.261 122.432 121.223 -0.087 0.000 2.079 100 L HA -0.131 4.213 4.340 0.006 0.000 0.210 100 L C 2.358 179.193 176.870 -0.059 0.000 1.081 100 L CA 2.009 56.694 54.840 -0.258 0.000 0.752 100 L CB -1.603 40.294 42.059 -0.270 0.000 0.896 100 L HN 0.392 nan 8.230 nan 0.000 0.433 101 D N -0.706 119.738 120.400 0.073 0.000 2.182 101 D HA -0.173 4.470 4.640 0.006 0.000 0.201 101 D C 2.331 178.748 176.300 0.196 0.000 0.986 101 D CA 1.174 55.263 54.000 0.149 0.000 0.847 101 D CB 0.158 41.034 40.800 0.125 0.000 0.942 101 D HN 0.349 nan 8.370 nan 0.000 0.467 102 I N -0.113 120.553 120.570 0.161 0.000 2.270 102 I HA -0.138 4.035 4.170 0.006 0.000 0.239 102 I C 2.465 178.690 176.117 0.180 0.000 1.080 102 I CA 0.300 61.742 61.300 0.236 0.000 1.383 102 I CB -0.089 37.993 38.000 0.137 0.000 1.097 102 I HN -0.147 nan 8.210 nan 0.000 0.420 103 R N 0.726 121.244 120.500 0.030 0.000 2.091 103 R HA -0.209 4.134 4.340 0.006 0.000 0.238 103 R C 2.196 178.529 176.300 0.056 0.000 1.136 103 R CA 1.987 58.073 56.100 -0.023 0.000 0.959 103 R CB -0.703 29.501 30.300 -0.160 0.000 0.856 103 R HN 0.265 nan 8.270 nan 0.000 0.437 104 Y N -0.719 119.604 120.300 0.037 0.000 2.314 104 Y HA 0.178 4.732 4.550 0.006 0.000 0.293 104 Y C 2.287 178.182 175.900 -0.008 0.000 1.129 104 Y CA 0.929 59.043 58.100 0.024 0.000 1.201 104 Y CB -1.013 37.472 38.460 0.041 0.000 0.999 104 Y HN 0.244 nan 8.280 nan 0.000 0.541 105 G N -0.739 108.164 108.800 0.172 0.000 2.462 105 G HA2 -0.177 3.786 3.960 0.006 0.000 0.220 105 G HA3 -0.177 3.786 3.960 0.006 0.000 0.220 105 G C 1.802 176.440 174.900 -0.436 0.000 1.121 105 G CA 1.293 46.418 45.100 0.042 0.000 0.758 105 G HN 0.298 nan 8.290 nan 0.000 0.559 106 V N 0.706 120.345 119.914 -0.457 0.000 2.346 106 V HA -0.111 4.012 4.120 0.006 0.000 0.244 106 V C 3.044 179.045 176.094 -0.155 0.000 1.037 106 V CA 2.018 64.021 62.300 -0.495 0.000 1.029 106 V CB -0.392 31.281 31.823 -0.250 0.000 0.663 106 V HN 0.348 nan 8.190 nan 0.000 0.454 107 S N -0.296 115.408 115.700 0.006 0.000 2.383 107 S HA -0.207 4.267 4.470 0.006 0.000 0.229 107 S C 2.050 176.737 174.600 0.145 0.000 1.030 107 S CA 1.473 59.748 58.200 0.124 0.000 1.002 107 S CB -0.312 63.020 63.200 0.219 0.000 0.829 107 S HN 0.496 nan 8.310 nan 0.000 0.467 108 R N 1.026 121.567 120.500 0.068 0.000 2.103 108 R HA -0.127 4.217 4.340 0.006 0.000 0.234 108 R C 2.545 178.901 176.300 0.093 0.000 1.132 108 R CA 1.970 58.106 56.100 0.061 0.000 0.925 108 R CB -0.831 29.490 30.300 0.035 0.000 0.842 108 R HN 0.604 nan 8.270 nan 0.000 0.430 109 I N -0.982 119.625 120.570 0.062 0.000 2.353 109 I HA 0.077 4.251 4.170 0.006 0.000 0.248 109 I C 1.194 177.450 176.117 0.231 0.000 1.119 109 I CA 0.410 61.801 61.300 0.152 0.000 1.417 109 I CB -0.523 37.560 38.000 0.138 0.000 1.078 109 I HN -0.053 nan 8.210 nan 0.000 0.421 110 A N 0.137 122.998 122.820 0.068 0.000 2.475 110 A HA 0.178 4.501 4.320 0.006 0.000 0.239 110 A C 0.414 177.990 177.584 -0.013 0.000 1.087 110 A CA 0.678 52.592 52.037 -0.204 0.000 0.779 110 A CB -0.407 18.404 19.000 -0.314 0.000 1.036 110 A HN 0.640 nan 8.150 nan 0.000 0.506 111 Y N -0.953 119.279 120.300 -0.114 0.000 3.707 111 Y HA -0.236 4.317 4.550 0.005 0.000 0.395 111 Y C 1.403 177.305 175.900 0.003 0.000 1.233 111 Y CA 1.366 59.431 58.100 -0.059 0.000 2.151 111 Y CB -1.870 36.559 38.460 -0.052 0.000 0.880 111 Y HN 0.813 nan 8.280 nan 0.000 0.464 112 S N 1.370 117.192 115.700 0.205 0.000 2.593 112 S HA 0.255 4.728 4.470 0.006 0.000 0.269 112 S C 1.322 176.027 174.600 0.174 0.000 1.334 112 S CA 0.025 58.330 58.200 0.175 0.000 1.015 112 S CB 1.014 64.317 63.200 0.172 0.000 0.912 112 S HN 0.387 nan 8.310 nan 0.000 0.541 113 K N 1.594 122.071 120.400 0.129 0.000 2.228 113 K HA 0.028 4.352 4.320 0.006 0.000 0.202 113 K C 0.121 176.795 176.600 0.123 0.000 1.051 113 K CA 1.124 57.480 56.287 0.115 0.000 0.960 113 K CB -0.137 32.411 32.500 0.079 0.000 0.743 113 K HN 0.458 nan 8.250 nan 0.000 0.458 114 D N 0.575 121.045 120.400 0.115 0.000 2.328 114 D HA -0.005 4.639 4.640 0.006 0.000 0.221 114 D C 1.107 177.456 176.300 0.082 0.000 1.072 114 D CA -0.137 53.912 54.000 0.081 0.000 0.850 114 D CB -0.101 40.730 40.800 0.051 0.000 0.922 114 D HN 0.129 nan 8.370 nan 0.000 0.516 115 F N 2.716 122.686 119.950 0.033 0.000 2.082 115 F HA -0.334 4.196 4.527 0.005 0.000 0.298 115 F C 2.070 177.879 175.800 0.015 0.000 1.091 115 F CA 1.773 59.786 58.000 0.021 0.000 1.230 115 F CB -0.011 39.010 39.000 0.035 0.000 0.983 115 F HN -0.163 nan 8.300 nan 0.000 0.485 116 E N -0.230 119.779 120.200 -0.319 0.000 2.171 116 E HA -0.179 4.175 4.350 0.006 0.000 0.197 116 E C 2.274 178.686 176.600 -0.314 0.000 0.997 116 E CA 2.072 58.245 56.400 -0.378 0.000 0.810 116 E CB -0.482 29.182 29.700 -0.060 0.000 0.738 116 E HN 0.691 nan 8.360 nan 0.000 0.467 117 T N -2.189 112.247 114.554 -0.196 0.000 2.983 117 T HA 0.031 4.385 4.350 0.006 0.000 0.250 117 T C 1.820 176.440 174.700 -0.134 0.000 1.037 117 T CA 0.181 62.206 62.100 -0.126 0.000 1.142 117 T CB -0.193 68.642 68.868 -0.056 0.000 0.876 117 T HN 0.012 nan 8.240 nan 0.000 0.455 118 L N 1.493 122.635 121.223 -0.135 0.000 2.127 118 L HA -0.002 4.342 4.340 0.006 0.000 0.211 118 L C 2.659 179.462 176.870 -0.111 0.000 1.089 118 L CA 1.638 56.433 54.840 -0.075 0.000 0.757 118 L CB -1.130 40.919 42.059 -0.016 0.000 0.899 118 L HN 0.412 nan 8.230 nan 0.000 0.434 119 K N 0.053 120.253 120.400 -0.333 0.000 2.044 119 K HA -0.183 4.140 4.320 0.006 0.000 0.210 119 K C 2.116 178.657 176.600 -0.098 0.000 1.049 119 K CA 1.459 57.547 56.287 -0.332 0.000 0.927 119 K CB 0.056 32.133 32.500 -0.705 0.000 0.713 119 K HN 0.085 nan 8.250 nan 0.000 0.443 120 V N 1.954 121.799 119.914 -0.114 0.000 2.324 120 V HA -0.297 3.826 4.120 0.006 0.000 0.250 120 V C 1.549 177.631 176.094 -0.020 0.000 1.060 120 V CA 2.325 64.591 62.300 -0.057 0.000 1.042 120 V CB -0.548 31.241 31.823 -0.056 0.000 0.650 120 V HN 0.432 nan 8.190 nan 0.000 0.450 121 D N -0.575 119.824 120.400 -0.000 0.000 2.084 121 D HA -0.188 4.455 4.640 0.006 0.000 0.194 121 D C 1.827 178.158 176.300 0.051 0.000 0.990 121 D CA 1.422 55.436 54.000 0.024 0.000 0.826 121 D CB -0.481 40.342 40.800 0.038 0.000 0.971 121 D HN 0.446 nan 8.370 nan 0.000 0.453 122 F N 0.852 120.778 119.950 -0.040 0.000 2.126 122 F HA -0.158 4.372 4.527 0.005 0.000 0.299 122 F C 1.856 177.643 175.800 -0.020 0.000 1.096 122 F CA 0.943 58.930 58.000 -0.022 0.000 1.255 122 F CB -0.165 38.822 39.000 -0.021 0.000 0.997 122 F HN -0.100 nan 8.300 nan 0.000 0.479 123 L N -0.061 121.095 121.223 -0.112 0.000 2.201 123 L HA -0.110 4.233 4.340 0.006 0.000 0.212 123 L C 2.455 179.223 176.870 -0.170 0.000 1.105 123 L CA 1.561 56.290 54.840 -0.186 0.000 0.775 123 L CB -1.280 40.763 42.059 -0.027 0.000 0.913 123 L HN 0.106 nan 8.230 nan 0.000 0.440 124 S N -0.945 114.686 115.700 -0.115 0.000 2.453 124 S HA -0.090 4.384 4.470 0.006 0.000 0.231 124 S C 1.743 176.283 174.600 -0.100 0.000 1.005 124 S CA 0.824 58.975 58.200 -0.081 0.000 0.949 124 S CB -0.007 63.164 63.200 -0.048 0.000 0.774 124 S HN 0.477 nan 8.310 nan 0.000 0.510 125 K N 0.770 121.070 120.400 -0.166 0.000 2.308 125 K HA 0.288 4.612 4.320 0.006 0.000 0.197 125 K C 1.807 178.276 176.600 -0.219 0.000 1.049 125 K CA -0.053 56.139 56.287 -0.159 0.000 0.991 125 K CB -0.156 32.261 32.500 -0.138 0.000 0.836 125 K HN 0.176 nan 8.250 nan 0.000 0.500 126 L N 1.822 122.818 121.223 -0.379 0.000 2.064 126 L HA -0.195 4.148 4.340 0.006 0.000 0.216 126 L C -0.884 175.891 176.870 -0.159 0.000 1.077 126 L CA 2.003 56.621 54.840 -0.370 0.000 0.766 126 L CB -0.929 40.877 42.059 -0.422 0.000 0.890 126 L HN 0.073 nan 8.230 nan 0.000 0.435 127 P HA -0.193 nan 4.420 nan 0.000 0.216 127 P C 1.239 178.572 177.300 0.056 0.000 1.153 127 P CA 1.429 64.603 63.100 0.122 0.000 0.858 127 P CB 0.029 31.820 31.700 0.151 0.000 0.789 128 E N -1.165 119.031 120.200 -0.007 0.000 2.085 128 E HA -0.177 4.176 4.350 0.006 0.000 0.194 128 E C 1.970 178.527 176.600 -0.072 0.000 0.994 128 E CA 1.282 57.667 56.400 -0.025 0.000 0.801 128 E CB -0.421 29.257 29.700 -0.036 0.000 0.743 128 E HN 0.272 nan 8.360 nan 0.000 0.453 129 M N -0.024 119.522 119.600 -0.091 0.000 2.123 129 M HA -0.148 4.335 4.480 0.006 0.000 0.263 129 M C 2.110 178.357 176.300 -0.089 0.000 1.069 129 M CA 0.801 56.053 55.300 -0.079 0.000 1.133 129 M CB -0.103 32.482 32.600 -0.024 0.000 1.356 129 M HN 0.104 nan 8.290 nan 0.000 0.415 130 L N 0.798 121.896 121.223 -0.208 0.000 2.042 130 L HA -0.223 4.120 4.340 0.006 0.000 0.210 130 L C 2.348 178.893 176.870 -0.542 0.000 1.076 130 L CA 1.878 56.431 54.840 -0.479 0.000 0.749 130 L CB -1.164 40.263 42.059 -1.054 0.000 0.893 130 L HN 0.296 nan 8.230 nan 0.000 0.432 131 K N -0.965 119.205 120.400 -0.384 0.000 2.074 131 K HA -0.216 4.107 4.320 0.006 0.000 0.209 131 K C 2.125 178.652 176.600 -0.122 0.000 1.048 131 K CA 1.601 57.836 56.287 -0.088 0.000 0.926 131 K CB -0.086 32.463 32.500 0.081 0.000 0.713 131 K HN 0.231 nan 8.250 nan 0.000 0.444 132 M N -0.512 118.969 119.600 -0.198 0.000 2.149 132 M HA -0.174 4.309 4.480 0.006 0.000 0.261 132 M C 1.845 177.920 176.300 -0.376 0.000 1.064 132 M CA 1.620 56.737 55.300 -0.304 0.000 1.102 132 M CB -0.313 32.027 32.600 -0.433 0.000 1.369 132 M HN 0.100 nan 8.290 nan 0.000 0.408 133 F N 0.287 120.111 119.950 -0.210 0.000 2.206 133 F HA -0.129 4.402 4.527 0.005 0.000 0.298 133 F C 2.501 178.168 175.800 -0.223 0.000 1.090 133 F CA 1.451 59.306 58.000 -0.241 0.000 1.323 133 F CB -0.646 38.170 39.000 -0.308 0.000 1.028 133 F HN 0.138 nan 8.300 nan 0.000 0.492 134 E N 0.685 120.860 120.200 -0.042 0.000 2.085 134 E HA -0.204 4.150 4.350 0.006 0.000 0.194 134 E C 1.672 178.255 176.600 -0.030 0.000 0.994 134 E CA 1.936 58.330 56.400 -0.009 0.000 0.801 134 E CB -0.251 29.518 29.700 0.115 0.000 0.743 134 E HN 0.222 nan 8.360 nan 0.000 0.453 135 D N -0.429 119.941 120.400 -0.049 0.000 2.097 135 D HA -0.144 4.499 4.640 0.006 0.000 0.197 135 D C 1.980 178.226 176.300 -0.091 0.000 0.984 135 D CA 1.153 55.111 54.000 -0.070 0.000 0.826 135 D CB -0.396 40.370 40.800 -0.057 0.000 0.973 135 D HN 0.051 nan 8.370 nan 0.000 0.460 136 R N 1.002 121.447 120.500 -0.091 0.000 2.112 136 R HA -0.108 4.235 4.340 0.006 0.000 0.242 136 R C 2.219 178.484 176.300 -0.060 0.000 1.137 136 R CA 1.235 57.291 56.100 -0.073 0.000 0.944 136 R CB -0.933 29.314 30.300 -0.087 0.000 0.857 136 R HN 0.197 nan 8.270 nan 0.000 0.435 137 L N -0.334 120.848 121.223 -0.069 0.000 2.456 137 L HA -0.142 4.201 4.340 0.006 0.000 0.224 137 L C 2.545 179.348 176.870 -0.112 0.000 1.148 137 L CA 0.719 55.519 54.840 -0.065 0.000 0.825 137 L CB -0.443 41.581 42.059 -0.058 0.000 0.937 137 L HN 0.442 nan 8.230 nan 0.000 0.450 138 C N -0.276 118.898 119.300 -0.209 0.000 2.410 138 C HA -0.170 4.293 4.460 0.006 0.000 0.281 138 C C 2.047 176.704 174.990 -0.555 0.000 1.318 138 C CA 0.745 59.516 59.018 -0.412 0.000 1.776 138 C CB -0.896 26.490 27.740 -0.590 0.000 1.942 138 C HN 0.537 nan 8.230 nan 0.000 0.508 139 H N -0.572 118.488 119.070 -0.016 0.000 2.649 139 H HA 0.387 4.947 4.556 0.006 0.000 0.258 139 H C -0.389 174.925 175.328 -0.024 0.000 1.165 139 H CA 0.060 56.096 56.048 -0.020 0.000 1.006 139 H CB 0.005 29.756 29.762 -0.018 0.000 1.743 139 H HN 0.541 nan 8.280 nan 0.000 0.609 140 K N -0.113 120.305 120.400 0.031 0.000 2.525 140 K HA 0.257 4.580 4.320 0.006 0.000 0.254 140 K C 0.377 176.955 176.600 -0.038 0.000 0.934 140 K CA -0.354 55.938 56.287 0.009 0.000 0.802 140 K CB 2.563 35.079 32.500 0.027 0.000 1.295 140 K HN -0.208 nan 8.250 nan 0.000 0.433 141 T N 0.998 115.491 114.554 -0.101 0.000 2.737 141 T HA -0.069 4.284 4.350 0.006 0.000 0.265 141 T C 0.275 174.787 174.700 -0.313 0.000 1.038 141 T CA 1.533 63.473 62.100 -0.267 0.000 1.144 141 T CB -0.131 68.476 68.868 -0.435 0.000 0.866 141 T HN 0.342 nan 8.240 nan 0.000 0.434 142 Y N -1.027 119.305 120.300 0.053 0.000 2.730 142 Y HA 0.468 5.021 4.550 0.006 0.000 0.325 142 Y C 0.898 176.832 175.900 0.057 0.000 1.132 142 Y CA -1.717 56.447 58.100 0.107 0.000 1.206 142 Y CB 0.122 38.599 38.460 0.027 0.000 1.390 142 Y HN -0.252 nan 8.280 nan 0.000 0.555 143 L N 0.965 122.336 121.223 0.246 0.000 2.131 143 L HA -0.174 4.169 4.340 0.006 0.000 0.210 143 L C 1.135 178.040 176.870 0.058 0.000 1.092 143 L CA 1.880 56.763 54.840 0.073 0.000 0.759 143 L CB -0.848 41.215 42.059 0.007 0.000 0.903 143 L HN 0.645 nan 8.230 nan 0.000 0.435 144 N N -0.819 117.927 118.700 0.077 0.000 2.275 144 N HA 0.360 5.103 4.740 0.006 0.000 0.236 144 N C 0.316 175.875 175.510 0.080 0.000 1.154 144 N CA 0.604 53.688 53.050 0.056 0.000 0.866 144 N CB 0.559 39.066 38.487 0.034 0.000 1.093 144 N HN 0.338 nan 8.380 nan 0.000 0.515 145 G N -0.141 108.717 108.800 0.097 0.000 2.358 145 G HA2 -0.218 3.746 3.960 0.006 0.000 0.198 145 G HA3 -0.218 3.746 3.960 0.006 0.000 0.198 145 G C -0.270 174.671 174.900 0.067 0.000 1.220 145 G CA -0.024 45.115 45.100 0.065 0.000 1.187 145 G HN 0.176 nan 8.290 nan 0.000 0.544 146 D N 0.864 121.245 120.400 -0.031 0.000 2.317 146 D HA 0.081 4.724 4.640 0.006 0.000 0.211 146 D C 0.520 176.766 176.300 -0.091 0.000 0.966 146 D CA 1.055 54.965 54.000 -0.151 0.000 0.876 146 D CB -0.056 40.542 40.800 -0.337 0.000 0.927 146 D HN 0.406 nan 8.370 nan 0.000 0.519 147 H N -0.236 118.976 119.070 0.237 0.000 2.529 147 H HA 0.304 4.863 4.556 0.006 0.000 0.348 147 H C 0.073 175.396 175.328 -0.007 0.000 1.152 147 H CA -0.738 55.407 56.048 0.162 0.000 1.202 147 H CB 1.740 31.555 29.762 0.088 0.000 1.562 147 H HN -0.275 nan 8.280 nan 0.000 0.515 148 V N 2.624 122.436 119.914 -0.170 0.000 2.811 148 V HA 0.174 4.298 4.120 0.006 0.000 0.302 148 V C 0.656 176.585 176.094 -0.275 0.000 1.063 148 V CA 0.224 62.184 62.300 -0.568 0.000 1.088 148 V CB 1.171 32.450 31.823 -0.908 0.000 0.982 148 V HN 0.999 nan 8.190 nan 0.000 0.485 149 T N -0.123 114.233 114.554 -0.330 0.000 2.883 149 T HA 0.355 4.708 4.350 0.006 0.000 0.301 149 T C 0.899 175.462 174.700 -0.227 0.000 1.158 149 T CA -0.241 61.761 62.100 -0.164 0.000 1.007 149 T CB 1.397 70.195 68.868 -0.118 0.000 1.186 149 T HN 0.822 nan 8.240 nan 0.000 0.499 150 H N -0.467 118.561 119.070 -0.070 0.000 2.426 150 H HA -0.010 4.550 4.556 0.006 0.000 0.298 150 H C -1.518 173.792 175.328 -0.029 0.000 1.107 150 H CA 1.609 57.671 56.048 0.023 0.000 1.298 150 H CB -2.182 27.603 29.762 0.039 0.000 1.377 150 H HN 0.392 nan 8.280 nan 0.000 0.519 151 P HA -0.080 nan 4.420 nan 0.000 0.222 151 P C 1.344 178.522 177.300 -0.204 0.000 1.147 151 P CA 1.433 64.326 63.100 -0.346 0.000 0.790 151 P CB 0.044 31.537 31.700 -0.346 0.000 0.780 152 D N -1.262 118.969 120.400 -0.281 0.000 2.123 152 D HA -0.141 4.503 4.640 0.006 0.000 0.196 152 D C 1.580 177.759 176.300 -0.200 0.000 0.992 152 D CA 1.247 55.123 54.000 -0.207 0.000 0.833 152 D CB -0.537 39.930 40.800 -0.555 0.000 0.954 152 D HN 0.197 nan 8.370 nan 0.000 0.455 153 F N 0.414 120.345 119.950 -0.032 0.000 2.259 153 F HA 0.047 4.577 4.527 0.005 0.000 0.298 153 F C 2.533 178.368 175.800 0.058 0.000 1.088 153 F CA 0.488 58.487 58.000 -0.001 0.000 1.358 153 F CB -0.581 38.365 39.000 -0.089 0.000 1.040 153 F HN -0.113 nan 8.300 nan 0.000 0.505 154 M N -0.595 119.083 119.600 0.130 0.000 2.132 154 M HA -0.173 4.311 4.480 0.006 0.000 0.263 154 M C 2.318 178.606 176.300 -0.021 0.000 1.065 154 M CA 1.227 56.550 55.300 0.039 0.000 1.122 154 M CB -0.458 32.128 32.600 -0.024 0.000 1.365 154 M HN 0.146 nan 8.290 nan 0.000 0.411 155 L N -0.429 120.751 121.223 -0.072 0.000 2.093 155 L HA -0.219 4.124 4.340 0.006 0.000 0.208 155 L C 2.324 179.200 176.870 0.009 0.000 1.085 155 L CA 2.020 56.738 54.840 -0.203 0.000 0.755 155 L CB -0.883 40.910 42.059 -0.443 0.000 0.904 155 L HN 0.304 nan 8.230 nan 0.000 0.435 156 Y N 1.176 121.546 120.300 0.116 0.000 2.181 156 Y HA -0.295 4.259 4.550 0.006 0.000 0.288 156 Y C 2.418 178.380 175.900 0.102 0.000 1.146 156 Y CA 2.227 60.420 58.100 0.156 0.000 1.164 156 Y CB -0.286 38.253 38.460 0.131 0.000 0.982 156 Y HN 0.409 nan 8.280 nan 0.000 0.515 157 D N -0.110 120.342 120.400 0.086 0.000 2.117 157 D HA -0.193 4.450 4.640 0.006 0.000 0.197 157 D C 2.185 178.456 176.300 -0.050 0.000 0.987 157 D CA 1.565 55.577 54.000 0.020 0.000 0.829 157 D CB -0.363 40.488 40.800 0.086 0.000 0.961 157 D HN 0.412 nan 8.370 nan 0.000 0.460 158 A N 0.140 122.925 122.820 -0.059 0.000 1.902 158 A HA -0.086 4.237 4.320 0.006 0.000 0.217 158 A C 2.438 179.992 177.584 -0.050 0.000 1.181 158 A CA 1.142 53.147 52.037 -0.055 0.000 0.623 158 A CB -0.828 18.107 19.000 -0.109 0.000 0.818 158 A HN 0.375 nan 8.150 nan 0.000 0.443 159 L N -0.672 120.484 121.223 -0.113 0.000 2.017 159 L HA -0.208 4.136 4.340 0.006 0.000 0.208 159 L C 2.474 179.285 176.870 -0.098 0.000 1.073 159 L CA 1.881 56.658 54.840 -0.104 0.000 0.745 159 L CB -0.730 41.263 42.059 -0.110 0.000 0.894 159 L HN 0.478 nan 8.230 nan 0.000 0.432 160 D N -0.046 120.232 120.400 -0.204 0.000 2.133 160 D HA -0.182 4.462 4.640 0.006 0.000 0.195 160 D C 2.058 178.432 176.300 0.124 0.000 0.997 160 D CA 1.353 55.285 54.000 -0.113 0.000 0.840 160 D CB 0.100 40.807 40.800 -0.155 0.000 0.947 160 D HN 0.026 nan 8.370 nan 0.000 0.452 161 V N 0.255 120.261 119.914 0.152 0.000 2.358 161 V HA -0.206 3.918 4.120 0.006 0.000 0.246 161 V C 2.680 178.994 176.094 0.367 0.000 1.047 161 V CA 1.642 64.116 62.300 0.291 0.000 1.035 161 V CB -0.458 31.468 31.823 0.172 0.000 0.658 161 V HN 0.367 nan 8.190 nan 0.000 0.452 162 V N -2.494 117.557 119.914 0.229 0.000 2.515 162 V HA -0.121 4.002 4.120 0.006 0.000 0.250 162 V C 2.299 178.512 176.094 0.199 0.000 1.058 162 V CA 1.208 63.646 62.300 0.229 0.000 1.064 162 V CB -0.887 31.040 31.823 0.172 0.000 0.675 162 V HN 0.364 nan 8.190 nan 0.000 0.461 163 L N -0.672 120.620 121.223 0.115 0.000 2.353 163 L HA -0.022 4.321 4.340 0.006 0.000 0.220 163 L C 2.340 179.226 176.870 0.028 0.000 1.133 163 L CA 1.637 56.487 54.840 0.017 0.000 0.798 163 L CB -1.494 40.499 42.059 -0.109 0.000 0.922 163 L HN 0.414 nan 8.230 nan 0.000 0.445 164 Y N -2.179 118.277 120.300 0.261 0.000 2.397 164 Y HA -0.054 4.499 4.550 0.006 0.000 0.292 164 Y C 2.480 178.650 175.900 0.449 0.000 1.115 164 Y CA 0.758 59.067 58.100 0.347 0.000 1.208 164 Y CB -0.169 38.537 38.460 0.409 0.000 1.046 164 Y HN 0.078 nan 8.280 nan 0.000 0.552 165 M N -0.412 119.520 119.600 0.553 0.000 2.254 165 M HA -0.075 4.408 4.480 0.006 0.000 0.265 165 M C -0.559 175.867 176.300 0.209 0.000 1.066 165 M CA 1.641 57.106 55.300 0.275 0.000 1.123 165 M CB 0.441 33.023 32.600 -0.030 0.000 1.388 165 M HN 0.113 nan 8.290 nan 0.000 0.425 166 D N -1.127 119.383 120.400 0.182 0.000 2.354 166 D HA 0.245 4.889 4.640 0.006 0.000 0.230 166 D C -2.450 173.905 176.300 0.092 0.000 1.361 166 D CA -1.423 52.648 54.000 0.120 0.000 0.992 166 D CB 1.286 42.138 40.800 0.087 0.000 1.409 166 D HN -0.129 nan 8.370 nan 0.000 0.573 167 P HA -0.028 nan 4.420 nan 0.000 0.226 167 P C 1.003 178.321 177.300 0.031 0.000 1.146 167 P CA 1.107 64.227 63.100 0.033 0.000 0.773 167 P CB 0.101 31.819 31.700 0.029 0.000 0.772 168 M N -2.320 117.305 119.600 0.041 0.000 2.333 168 M HA 0.075 4.559 4.480 0.006 0.000 0.257 168 M C 1.664 177.995 176.300 0.050 0.000 1.078 168 M CA 0.146 55.467 55.300 0.034 0.000 1.005 168 M CB -0.356 32.256 32.600 0.021 0.000 1.444 168 M HN 0.074 nan 8.290 nan 0.000 0.496 169 C N -0.028 119.316 119.300 0.073 0.000 2.413 169 C HA -0.020 4.443 4.460 0.006 0.000 0.292 169 C C 1.924 177.033 174.990 0.199 0.000 1.435 169 C CA 0.254 59.340 59.018 0.113 0.000 1.791 169 C CB -1.461 26.337 27.740 0.096 0.000 1.784 169 C HN 0.585 nan 8.230 nan 0.000 0.548 170 L N 0.199 121.515 121.223 0.155 0.000 2.513 170 L HA 0.184 4.528 4.340 0.006 0.000 0.222 170 L C 0.271 177.225 176.870 0.140 0.000 1.096 170 L CA 0.183 55.156 54.840 0.221 0.000 0.857 170 L CB -0.453 41.689 42.059 0.137 0.000 1.026 170 L HN 0.233 nan 8.230 nan 0.000 0.469 171 D N 1.132 121.557 120.400 0.043 0.000 2.450 171 D HA 0.273 4.917 4.640 0.006 0.000 0.247 171 D C 1.024 177.228 176.300 -0.161 0.000 1.162 171 D CA 0.989 54.968 54.000 -0.035 0.000 0.879 171 D CB 1.447 42.225 40.800 -0.036 0.000 1.163 171 D HN 0.212 nan 8.370 nan 0.000 0.472 172 A N 2.041 124.723 122.820 -0.231 0.000 3.721 172 A HA -0.195 4.128 4.320 0.006 0.000 0.212 172 A C 0.102 177.284 177.584 -0.670 0.000 1.088 172 A CA -0.142 51.604 52.037 -0.484 0.000 1.733 172 A CB -1.900 16.683 19.000 -0.694 0.000 0.846 172 A HN 0.328 nan 8.150 nan 0.000 0.764 173 F N 0.430 120.375 119.950 -0.009 0.000 2.622 173 F HA 0.384 4.915 4.527 0.005 0.000 0.338 173 F C -1.081 174.719 175.800 0.001 0.000 1.334 173 F CA -1.385 56.611 58.000 -0.007 0.000 1.179 173 F CB 1.217 40.214 39.000 -0.005 0.000 1.471 173 F HN 0.024 nan 8.300 nan 0.000 0.576 174 P HA -0.189 nan 4.420 nan 0.000 0.217 174 P C 1.379 178.733 177.300 0.090 0.000 1.150 174 P CA 1.382 64.528 63.100 0.076 0.000 0.832 174 P CB 0.569 32.288 31.700 0.031 0.000 0.787 175 K N -0.631 119.824 120.400 0.092 0.000 2.097 175 K HA -0.071 4.253 4.320 0.006 0.000 0.206 175 K C 2.112 178.780 176.600 0.114 0.000 1.049 175 K CA 0.937 57.270 56.287 0.076 0.000 0.933 175 K CB -1.132 31.391 32.500 0.039 0.000 0.717 175 K HN 0.037 nan 8.250 nan 0.000 0.442 176 L N -0.134 121.161 121.223 0.120 0.000 2.093 176 L HA -0.101 4.243 4.340 0.006 0.000 0.208 176 L C 1.946 178.921 176.870 0.175 0.000 1.085 176 L CA 1.278 56.183 54.840 0.110 0.000 0.755 176 L CB -0.533 41.556 42.059 0.049 0.000 0.904 176 L HN -0.050 nan 8.230 nan 0.000 0.435 177 V N -1.800 118.202 119.914 0.147 0.000 2.427 177 V HA -0.295 3.829 4.120 0.006 0.000 0.248 177 V C 2.528 178.695 176.094 0.121 0.000 1.051 177 V CA 1.558 63.931 62.300 0.123 0.000 1.048 177 V CB -0.599 31.278 31.823 0.090 0.000 0.666 177 V HN 0.503 nan 8.190 nan 0.000 0.456 178 C N -0.483 118.887 119.300 0.117 0.000 2.453 178 C HA -0.120 4.344 4.460 0.006 0.000 0.277 178 C C 2.556 177.615 174.990 0.115 0.000 1.262 178 C CA 0.914 59.985 59.018 0.089 0.000 1.718 178 C CB -1.138 26.641 27.740 0.064 0.000 2.031 178 C HN 0.650 nan 8.230 nan 0.000 0.480 179 F N 2.360 122.323 119.950 0.021 0.000 2.091 179 F HA -0.230 4.300 4.527 0.006 0.000 0.299 179 F C 2.462 178.316 175.800 0.090 0.000 1.103 179 F CA 2.339 60.360 58.000 0.035 0.000 1.228 179 F CB -0.410 38.603 39.000 0.022 0.000 0.984 179 F HN 0.147 nan 8.300 nan 0.000 0.477 180 K N 0.440 120.998 120.400 0.264 0.000 2.063 180 K HA -0.228 4.095 4.320 0.006 0.000 0.208 180 K C 2.085 178.767 176.600 0.136 0.000 1.048 180 K CA 1.849 58.282 56.287 0.243 0.000 0.928 180 K CB -0.158 32.470 32.500 0.213 0.000 0.713 180 K HN 0.287 nan 8.250 nan 0.000 0.442 181 K N -0.017 120.426 120.400 0.073 0.000 2.103 181 K HA -0.092 4.232 4.320 0.006 0.000 0.204 181 K C 2.314 178.895 176.600 -0.032 0.000 1.052 181 K CA 0.977 57.284 56.287 0.033 0.000 0.945 181 K CB -0.055 32.466 32.500 0.034 0.000 0.722 181 K HN 0.109 nan 8.250 nan 0.000 0.443 182 R N 0.862 121.315 120.500 -0.078 0.000 2.096 182 R HA -0.088 4.256 4.340 0.006 0.000 0.235 182 R C 2.041 178.257 176.300 -0.139 0.000 1.127 182 R CA 1.054 57.092 56.100 -0.103 0.000 0.968 182 R CB 0.009 30.231 30.300 -0.131 0.000 0.861 182 R HN 0.084 nan 8.270 nan 0.000 0.440 183 I N 1.269 121.663 120.570 -0.294 0.000 2.252 183 I HA -0.206 3.967 4.170 0.006 0.000 0.245 183 I C 1.708 177.654 176.117 -0.285 0.000 1.102 183 I CA 1.523 62.600 61.300 -0.371 0.000 1.385 183 I CB -1.025 36.608 38.000 -0.613 0.000 1.064 183 I HN 0.265 nan 8.210 nan 0.000 0.414 184 E N 0.830 120.895 120.200 -0.226 0.000 2.338 184 E HA -0.087 4.267 4.350 0.006 0.000 0.197 184 E C 2.011 178.567 176.600 -0.074 0.000 1.007 184 E CA 0.946 57.258 56.400 -0.146 0.000 0.849 184 E CB -0.033 29.652 29.700 -0.024 0.000 0.774 184 E HN 0.453 nan 8.360 nan 0.000 0.506 185 A N 0.986 123.773 122.820 -0.055 0.000 2.178 185 A HA 0.057 4.380 4.320 0.006 0.000 0.211 185 A C 0.906 178.491 177.584 0.002 0.000 1.157 185 A CA -0.180 51.845 52.037 -0.019 0.000 0.780 185 A CB 0.080 19.073 19.000 -0.011 0.000 0.828 185 A HN 0.038 nan 8.150 nan 0.000 0.476 186 I N 0.823 121.395 120.570 0.004 0.000 2.741 186 I HA 0.013 4.187 4.170 0.006 0.000 0.288 186 I C -1.478 174.665 176.117 0.043 0.000 1.192 186 I CA -1.273 60.061 61.300 0.057 0.000 1.426 186 I CB 0.167 38.229 38.000 0.105 0.000 1.367 186 I HN 0.019 nan 8.210 nan 0.000 0.563 187 P HA -0.219 nan 4.420 nan 0.000 0.216 187 P C 1.306 178.621 177.300 0.024 0.000 1.157 187 P CA 1.614 64.729 63.100 0.025 0.000 0.880 187 P CB 0.250 31.960 31.700 0.018 0.000 0.791 188 Q N -1.328 118.491 119.800 0.030 0.000 2.119 188 Q HA -0.110 4.233 4.340 0.006 0.000 0.201 188 Q C 1.993 178.016 176.000 0.038 0.000 0.972 188 Q CA 1.312 57.128 55.803 0.022 0.000 0.847 188 Q CB -0.905 27.828 28.738 -0.007 0.000 0.903 188 Q HN 0.241 nan 8.270 nan 0.000 0.433 189 I N 0.444 121.033 120.570 0.031 0.000 2.286 189 I HA -0.186 3.987 4.170 0.006 0.000 0.245 189 I C 1.848 177.969 176.117 0.007 0.000 1.104 189 I CA 1.267 62.565 61.300 -0.003 0.000 1.397 189 I CB -0.504 37.453 38.000 -0.071 0.000 1.072 189 I HN 0.170 nan 8.210 nan 0.000 0.417 190 D N 0.710 121.107 120.400 -0.005 0.000 2.104 190 D HA -0.274 4.369 4.640 0.006 0.000 0.194 190 D C 2.183 178.482 176.300 -0.001 0.000 0.994 190 D CA 1.487 55.479 54.000 -0.014 0.000 0.830 190 D CB 0.019 40.815 40.800 -0.006 0.000 0.959 190 D HN 0.047 nan 8.370 nan 0.000 0.452 191 K N -0.908 119.508 120.400 0.026 0.000 2.032 191 K HA -0.210 4.113 4.320 0.006 0.000 0.209 191 K C 2.197 178.834 176.600 0.061 0.000 1.048 191 K CA 1.367 57.677 56.287 0.037 0.000 0.927 191 K CB -0.958 31.570 32.500 0.046 0.000 0.712 191 K HN 0.317 nan 8.250 nan 0.000 0.441 192 Y N 0.930 121.205 120.300 -0.043 0.000 2.145 192 Y HA -0.113 4.440 4.550 0.006 0.000 0.286 192 Y C 1.577 177.433 175.900 -0.072 0.000 1.145 192 Y CA 1.849 59.930 58.100 -0.031 0.000 1.148 192 Y CB -0.171 38.268 38.460 -0.035 0.000 0.981 192 Y HN 0.024 nan 8.280 nan 0.000 0.507 193 L N 0.033 121.152 121.223 -0.173 0.000 2.191 193 L HA -0.221 4.122 4.340 0.006 0.000 0.212 193 L C 1.815 178.510 176.870 -0.292 0.000 1.103 193 L CA 1.622 56.158 54.840 -0.506 0.000 0.769 193 L CB -0.512 41.307 42.059 -0.400 0.000 0.908 193 L HN 0.206 nan 8.230 nan 0.000 0.438 194 K N -0.318 120.003 120.400 -0.132 0.000 2.404 194 K HA 0.059 4.382 4.320 0.006 0.000 0.194 194 K C 0.980 177.559 176.600 -0.034 0.000 1.023 194 K CA -0.024 56.233 56.287 -0.050 0.000 1.094 194 K CB 0.310 32.795 32.500 -0.024 0.000 0.841 194 K HN 0.288 nan 8.250 nan 0.000 0.523 195 S N -0.161 115.492 115.700 -0.079 0.000 2.693 195 S HA 0.092 4.565 4.470 0.006 0.000 0.276 195 S C 1.360 175.933 174.600 -0.045 0.000 1.192 195 S CA -0.382 57.782 58.200 -0.060 0.000 0.994 195 S CB 1.636 64.795 63.200 -0.068 0.000 1.012 195 S HN 0.147 nan 8.310 nan 0.000 0.550 196 S N 0.616 116.301 115.700 -0.024 0.000 2.447 196 S HA -0.074 4.400 4.470 0.006 0.000 0.233 196 S C 1.341 175.932 174.600 -0.016 0.000 1.006 196 S CA 0.681 58.877 58.200 -0.008 0.000 0.957 196 S CB -0.606 62.595 63.200 0.000 0.000 0.773 196 S HN 0.763 nan 8.310 nan 0.000 0.507 197 K N -0.091 120.282 120.400 -0.046 0.000 2.366 197 K HA 0.072 4.396 4.320 0.006 0.000 0.198 197 K C 0.141 176.699 176.600 -0.070 0.000 1.044 197 K CA 0.126 56.403 56.287 -0.017 0.000 0.973 197 K CB -0.138 32.407 32.500 0.076 0.000 0.767 197 K HN 0.516 nan 8.250 nan 0.000 0.475 198 Y N 2.237 122.296 120.300 -0.403 0.000 2.569 198 Y HA -0.019 4.534 4.550 0.006 0.000 0.332 198 Y C -0.120 175.738 175.900 -0.070 0.000 1.120 198 Y CA -0.820 57.054 58.100 -0.377 0.000 1.416 198 Y CB 0.316 38.527 38.460 -0.415 0.000 1.210 198 Y HN -0.096 nan 8.280 nan 0.000 0.528 199 I N 8.236 128.585 120.570 -0.367 0.000 2.276 199 I HA 0.187 4.361 4.170 0.006 0.000 0.290 199 I C 1.177 176.871 176.117 -0.705 0.000 1.109 199 I CA -0.157 60.928 61.300 -0.357 0.000 1.229 199 I CB -0.256 37.697 38.000 -0.079 0.000 1.452 199 I HN 0.895 nan 8.210 nan 0.000 0.497 200 A N 6.827 129.144 122.820 -0.839 0.000 1.968 200 A HA -0.029 4.295 4.320 0.006 0.000 0.217 200 A C 0.795 178.351 177.584 -0.047 0.000 1.169 200 A CA 0.874 52.566 52.037 -0.576 0.000 0.638 200 A CB 0.309 19.171 19.000 -0.229 0.000 0.812 200 A HN 0.725 nan 8.150 nan 0.000 0.446 201 W N -0.138 121.007 121.300 -0.258 0.000 3.213 201 W HA 0.422 5.085 4.660 0.005 0.000 0.318 201 W C -3.133 173.271 176.519 -0.192 0.000 1.248 201 W CA -1.559 55.644 57.345 -0.238 0.000 1.187 201 W CB 1.469 30.800 29.460 -0.215 0.000 1.403 201 W HN -0.062 nan 8.180 nan 0.000 0.556 202 P HA 0.172 nan 4.420 nan 0.000 0.278 202 P C 0.366 176.975 177.300 -1.151 0.000 1.266 202 P CA -0.249 61.923 63.100 -1.547 0.000 0.807 202 P CB 1.801 32.798 31.700 -1.172 0.000 1.094 203 L N -0.910 119.476 121.223 -1.394 0.000 2.095 203 L HA 0.027 4.370 4.340 0.006 0.000 0.204 203 L C 1.672 178.186 176.870 -0.594 0.000 1.080 203 L CA 1.789 56.128 54.840 -0.836 0.000 0.759 203 L CB -0.965 40.572 42.059 -0.870 0.000 0.914 203 L HN 0.402 nan 8.230 nan 0.000 0.439 204 Q N -1.456 117.915 119.800 -0.716 0.000 3.105 204 Q HA 0.465 4.808 4.340 0.006 0.000 0.280 204 Q C 0.061 175.699 176.000 -0.603 0.000 1.042 204 Q CA -0.476 55.009 55.803 -0.530 0.000 0.857 204 Q CB -0.230 28.081 28.738 -0.711 0.000 1.468 204 Q HN 0.115 nan 8.270 nan 0.000 0.494 205 G N 0.003 108.582 108.800 -0.369 0.000 2.491 205 G HA2 -0.009 3.955 3.960 0.006 0.000 0.238 205 G HA3 -0.009 3.955 3.960 0.006 0.000 0.238 205 G C 0.272 174.937 174.900 -0.392 0.000 1.277 205 G CA -0.392 44.457 45.100 -0.418 0.000 0.851 205 G HN 0.533 nan 8.290 nan 0.000 0.573 206 W N 0.345 121.499 121.300 -0.243 0.000 2.436 206 W HA -0.137 4.526 4.660 0.005 0.000 0.261 206 W C 2.259 178.691 176.519 -0.145 0.000 1.222 206 W CA 1.054 58.285 57.345 -0.190 0.000 1.191 206 W CB -0.169 29.203 29.460 -0.147 0.000 1.132 206 W HN 0.771 nan 8.180 nan 0.000 0.596 207 Q N 0.601 120.456 119.800 0.091 0.000 2.354 207 Q HA 0.112 4.456 4.340 0.006 0.000 0.203 207 Q C 1.135 177.137 176.000 0.003 0.000 0.933 207 Q CA 0.662 56.506 55.803 0.069 0.000 0.901 207 Q CB -0.969 27.828 28.738 0.099 0.000 1.007 207 Q HN -0.028 nan 8.270 nan 0.000 0.495 208 A N 1.809 124.535 122.820 -0.158 0.000 2.587 208 A HA 0.073 4.396 4.320 0.006 0.000 0.235 208 A C 0.979 178.380 177.584 -0.304 0.000 1.044 208 A CA 0.660 52.429 52.037 -0.448 0.000 0.754 208 A CB 0.143 18.478 19.000 -1.107 0.000 0.968 208 A HN 0.359 nan 8.150 nan 0.000 0.509 209 T N 1.524 115.927 114.554 -0.251 0.000 2.881 209 T HA -0.010 4.344 4.350 0.006 0.000 0.270 209 T C 0.179 174.692 174.700 -0.312 0.000 1.068 209 T CA 1.676 63.669 62.100 -0.178 0.000 1.131 209 T CB -0.318 68.508 68.868 -0.070 0.000 0.871 209 T HN 0.529 nan 8.240 nan 0.000 0.479 210 F N 0.012 119.517 119.950 -0.741 0.000 2.507 210 F HA 0.568 5.098 4.527 0.005 0.000 0.325 210 F C 0.846 176.310 175.800 -0.560 0.000 1.116 210 F CA -0.471 57.094 58.000 -0.725 0.000 0.930 210 F CB 1.445 39.683 39.000 -1.269 0.000 1.146 210 F HN 0.163 nan 8.300 nan 0.000 0.447 211 G N 3.025 111.010 108.800 -1.359 0.000 2.179 211 G HA2 -0.163 3.801 3.960 0.006 0.000 0.260 211 G HA3 -0.163 3.801 3.960 0.006 0.000 0.260 211 G C 0.389 174.657 174.900 -1.053 0.000 0.977 211 G CA 0.122 44.380 45.100 -1.403 0.000 0.641 211 G HN 1.310 nan 8.290 nan 0.000 0.533 212 G N -1.322 107.149 108.800 -0.547 0.000 2.583 212 G HA2 0.820 4.784 3.960 0.006 0.000 0.280 212 G HA3 0.820 4.784 3.960 0.006 0.000 0.280 212 G C 1.171 176.113 174.900 0.071 0.000 1.376 212 G CA 1.034 45.946 45.100 -0.314 0.000 1.043 212 G HN 1.914 nan 8.290 nan 0.000 0.538 213 G N -0.630 108.259 108.800 0.147 0.000 2.525 213 G HA2 0.001 3.965 3.960 0.006 0.000 0.248 213 G HA3 0.001 3.965 3.960 0.006 0.000 0.248 213 G C -0.630 174.514 174.900 0.407 0.000 1.238 213 G CA 0.552 45.801 45.100 0.249 0.000 0.926 213 G HN 0.943 nan 8.290 nan 0.000 0.574 214 D N 0.000 120.590 120.400 0.317 0.000 6.856 214 D HA 0.000 4.643 4.640 0.006 0.000 0.175 214 D CA 0.000 54.179 54.000 0.298 0.000 0.868 214 D CB 0.000 40.898 40.800 0.164 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683