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 1m99_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPILGYWKI KGLVQPTRLL LEYLEEKYEE HLYERDEGDK WRNKKFELGL DATA SEQUENCE EFPNLPYYID GDVKLTQSMA IIRYIADKHN MLGGCPKERA EISMLEGAVL DATA SEQUENCE DIRYGVSRIA YSKDFETLKV DFLSKLPEML KMFEDRLCHK TYLNGDHVTH DATA SEQUENCE PDFMLYDALD VVLYMDPMCL DAFPKLVCFK KRIEAIPQID KYLKSSKYIA DATA SEQUENCE WPLQGWQATF GGGDHP 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 S N 1.981 117.695 115.700 0.023 0.000 2.533 2 S HA 0.305 4.775 4.470 -0.000 0.000 0.282 2 S C -2.363 172.246 174.600 0.015 0.000 1.304 2 S CA -0.661 57.560 58.200 0.036 0.000 1.063 2 S CB -0.096 63.127 63.200 0.039 0.000 0.881 2 S HN 0.220 nan 8.310 nan 0.000 0.493 3 P HA 0.115 nan 4.420 nan 0.000 0.266 3 P C -0.731 176.499 177.300 -0.116 0.000 1.193 3 P CA 0.208 63.220 63.100 -0.147 0.000 0.770 3 P CB 0.313 31.911 31.700 -0.171 0.000 0.836 4 I N 2.722 123.146 120.570 -0.242 0.000 2.362 4 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 4 I C -0.320 175.711 176.117 -0.143 0.000 0.994 4 I CA -0.858 60.361 61.300 -0.134 0.000 1.158 4 I CB 1.333 39.215 38.000 -0.196 0.000 1.315 4 I HN 0.142 nan 8.210 nan 0.000 0.451 5 L N 6.715 127.937 121.223 -0.002 0.000 2.305 5 L HA 0.759 5.099 4.340 -0.000 0.000 0.284 5 L C -0.019 176.744 176.870 -0.179 0.000 1.013 5 L CA 0.107 54.947 54.840 0.000 0.000 0.819 5 L CB 1.372 43.508 42.059 0.128 0.000 1.227 5 L HN 0.589 nan 8.230 nan 0.000 0.417 6 G N 3.374 111.813 108.800 -0.601 0.000 2.461 6 G HA2 0.587 4.547 3.960 -0.000 0.000 0.323 6 G HA3 0.587 4.547 3.960 -0.000 0.000 0.323 6 G C -2.005 172.593 174.900 -0.504 0.000 1.229 6 G CA -0.232 44.368 45.100 -0.832 0.000 0.941 6 G HN 0.569 nan 8.290 nan 0.000 0.477 7 Y N 0.077 120.134 120.300 -0.406 0.000 2.852 7 Y HA 0.432 4.982 4.550 -0.000 0.000 0.350 7 Y C -1.242 174.546 175.900 -0.186 0.000 1.272 7 Y CA -1.911 55.965 58.100 -0.373 0.000 1.086 7 Y CB 0.597 38.924 38.460 -0.220 0.000 1.408 7 Y HN 0.674 nan 8.280 nan 0.000 0.447 8 W N 2.540 123.469 121.300 -0.619 0.000 2.093 8 W HA 0.376 5.036 4.660 -0.000 0.000 0.352 8 W C 0.351 176.797 176.519 -0.122 0.000 1.294 8 W CA -0.306 56.865 57.345 -0.289 0.000 1.290 8 W CB 0.393 29.509 29.460 -0.573 0.000 1.149 8 W HN 0.308 nan 8.180 nan 0.000 0.606 9 K N 3.434 124.060 120.400 0.376 0.000 2.502 9 K HA 0.213 4.533 4.320 -0.000 0.000 0.244 9 K C -0.642 175.989 176.600 0.052 0.000 1.249 9 K CA 0.011 56.444 56.287 0.244 0.000 1.193 9 K CB -1.000 31.691 32.500 0.318 0.000 1.674 9 K HN 0.444 nan 8.250 nan 0.000 0.302 10 I N -2.741 117.767 120.570 -0.103 0.000 3.279 10 I HA 0.326 4.496 4.170 -0.000 0.000 0.315 10 I C 0.236 176.311 176.117 -0.070 0.000 1.187 10 I CA -1.207 59.911 61.300 -0.302 0.000 0.953 10 I CB 1.845 39.455 38.000 -0.649 0.000 1.279 10 I HN -0.072 nan 8.210 nan 0.000 0.465 11 K N 1.691 122.006 120.400 -0.142 0.000 1.995 11 K HA 0.201 4.521 4.320 -0.000 0.000 0.207 11 K C 1.321 177.965 176.600 0.073 0.000 1.041 11 K CA 1.348 57.619 56.287 -0.026 0.000 0.942 11 K CB -0.701 31.751 32.500 -0.079 0.000 0.731 11 K HN 0.973 nan 8.250 nan 0.000 0.439 12 G N 1.418 110.228 108.800 0.017 0.000 2.632 12 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.322 12 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.322 12 G C 0.794 175.739 174.900 0.076 0.000 1.326 12 G CA 0.791 45.961 45.100 0.117 0.000 0.986 12 G HN 0.269 nan 8.290 nan 0.000 0.541 13 L N -0.388 120.866 121.223 0.051 0.000 2.376 13 L HA 0.079 4.419 4.340 -0.000 0.000 0.219 13 L C 2.800 179.517 176.870 -0.254 0.000 1.133 13 L CA 0.822 55.613 54.840 -0.081 0.000 0.816 13 L CB -0.423 41.597 42.059 -0.064 0.000 0.933 13 L HN 0.306 nan 8.230 nan 0.000 0.449 14 V N -0.767 118.851 119.914 -0.494 0.000 3.354 14 V HA -0.115 4.005 4.120 -0.000 0.000 0.258 14 V C 2.276 178.273 176.094 -0.160 0.000 1.159 14 V CA 0.674 62.726 62.300 -0.413 0.000 1.125 14 V CB 0.577 32.000 31.823 -0.665 0.000 0.774 14 V HN 0.404 nan 8.190 nan 0.000 0.464 15 Q N 1.436 121.204 119.800 -0.052 0.000 2.096 15 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 15 Q C -0.329 175.700 176.000 0.048 0.000 0.993 15 Q CA 2.883 58.718 55.803 0.053 0.000 0.862 15 Q CB -1.379 27.427 28.738 0.113 0.000 0.915 15 Q HN 0.452 nan 8.270 nan 0.000 0.416 16 P HA -0.106 nan 4.420 nan 0.000 0.216 16 P C 0.995 178.274 177.300 -0.036 0.000 1.150 16 P CA 1.868 65.021 63.100 0.088 0.000 0.837 16 P CB -0.154 31.619 31.700 0.122 0.000 0.786 17 T N -0.942 113.554 114.554 -0.096 0.000 2.777 17 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 17 T C 1.794 176.325 174.700 -0.281 0.000 1.040 17 T CA 1.079 63.068 62.100 -0.186 0.000 1.141 17 T CB -0.430 68.316 68.868 -0.203 0.000 0.868 17 T HN 0.145 nan 8.240 nan 0.000 0.444 18 R N 0.561 120.920 120.500 -0.235 0.000 2.081 18 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 18 R C 2.449 178.470 176.300 -0.464 0.000 1.131 18 R CA 1.054 56.973 56.100 -0.301 0.000 0.960 18 R CB -0.592 29.670 30.300 -0.063 0.000 0.856 18 R HN 0.375 nan 8.270 nan 0.000 0.436 19 L N 0.482 121.464 121.223 -0.402 0.000 2.083 19 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 19 L C 2.456 178.748 176.870 -0.964 0.000 1.083 19 L CA 0.665 55.131 54.840 -0.622 0.000 0.752 19 L CB -0.473 41.314 42.059 -0.453 0.000 0.899 19 L HN 0.178 nan 8.230 nan 0.000 0.433 20 L N -0.164 120.573 121.223 -0.811 0.000 2.046 20 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 20 L C 2.305 178.952 176.870 -0.372 0.000 1.077 20 L CA 1.648 56.127 54.840 -0.601 0.000 0.747 20 L CB -0.344 41.585 42.059 -0.217 0.000 0.896 20 L HN 0.092 nan 8.230 nan 0.000 0.432 21 L N -0.712 120.270 121.223 -0.401 0.000 2.046 21 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 21 L C 2.690 179.419 176.870 -0.234 0.000 1.077 21 L CA 1.079 55.711 54.840 -0.347 0.000 0.747 21 L CB -0.684 40.998 42.059 -0.629 0.000 0.896 21 L HN 0.288 nan 8.230 nan 0.000 0.432 22 E N -0.482 119.535 120.200 -0.304 0.000 2.051 22 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 22 E C 1.990 178.495 176.600 -0.159 0.000 0.991 22 E CA 1.400 57.665 56.400 -0.225 0.000 0.799 22 E CB -0.510 28.925 29.700 -0.442 0.000 0.748 22 E HN 0.480 nan 8.360 nan 0.000 0.449 23 Y N 1.371 121.465 120.300 -0.343 0.000 2.165 23 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 23 Y C 2.054 177.860 175.900 -0.158 0.000 1.155 23 Y CA 1.390 59.356 58.100 -0.223 0.000 1.164 23 Y CB -0.325 37.991 38.460 -0.241 0.000 0.978 23 Y HN -0.062 nan 8.280 nan 0.000 0.513 24 L N 0.273 121.288 121.223 -0.347 0.000 2.554 24 L HA -0.023 4.317 4.340 -0.000 0.000 0.226 24 L C 0.578 177.293 176.870 -0.258 0.000 1.137 24 L CA 0.915 55.495 54.840 -0.433 0.000 0.863 24 L CB -0.453 41.310 42.059 -0.493 0.000 0.985 24 L HN 0.195 nan 8.230 nan 0.000 0.451 25 E N 0.091 120.187 120.200 -0.173 0.000 2.476 25 E HA -0.179 4.171 4.350 -0.000 0.000 0.251 25 E C -0.155 176.444 176.600 -0.002 0.000 1.130 25 E CA 0.178 56.535 56.400 -0.072 0.000 0.736 25 E CB -0.759 28.891 29.700 -0.083 0.000 1.298 25 E HN 0.357 nan 8.360 nan 0.000 0.400 26 E N 0.888 121.103 120.200 0.026 0.000 2.331 26 E HA 0.212 4.562 4.350 -0.000 0.000 0.272 26 E C 0.111 176.845 176.600 0.223 0.000 1.036 26 E CA -0.406 56.062 56.400 0.113 0.000 0.864 26 E CB 1.213 30.980 29.700 0.113 0.000 1.035 26 E HN 0.007 nan 8.360 nan 0.000 0.408 27 K N 2.524 123.036 120.400 0.187 0.000 2.174 27 K HA 0.244 4.564 4.320 -0.000 0.000 0.275 27 K C -1.260 175.506 176.600 0.277 0.000 1.015 27 K CA -0.253 56.130 56.287 0.161 0.000 0.933 27 K CB 0.263 32.808 32.500 0.075 0.000 1.025 27 K HN 0.467 nan 8.250 nan 0.000 0.463 28 Y N -0.324 119.998 120.300 0.036 0.000 2.620 28 Y HA 0.476 5.026 4.550 0.000 0.000 0.331 28 Y C -1.418 174.505 175.900 0.038 0.000 1.173 28 Y CA -1.132 56.991 58.100 0.038 0.000 1.076 28 Y CB 0.923 39.423 38.460 0.066 0.000 1.336 28 Y HN 0.446 nan 8.280 nan 0.000 0.459 29 E N 1.740 121.975 120.200 0.058 0.000 2.221 29 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 29 E C -1.279 175.413 176.600 0.152 0.000 0.933 29 E CA -0.927 55.481 56.400 0.014 0.000 0.809 29 E CB 2.341 32.081 29.700 0.066 0.000 1.190 29 E HN 0.791 nan 8.360 nan 0.000 0.406 30 E N 0.947 121.225 120.200 0.130 0.000 2.210 30 E HA 0.317 4.667 4.350 -0.000 0.000 0.266 30 E C -0.958 175.750 176.600 0.180 0.000 0.883 30 E CA -0.751 55.752 56.400 0.172 0.000 0.761 30 E CB 1.273 31.067 29.700 0.157 0.000 1.156 30 E HN 0.267 nan 8.360 nan 0.000 0.412 31 H N 2.254 121.265 119.070 -0.097 0.000 2.724 31 H HA 0.274 4.830 4.556 0.000 0.000 0.278 31 H C -0.684 174.421 175.328 -0.372 0.000 1.159 31 H CA -0.327 55.594 56.048 -0.212 0.000 1.254 31 H CB -0.037 29.648 29.762 -0.128 0.000 1.412 31 H HN 0.216 nan 8.280 nan 0.000 0.488 32 L N 4.106 125.190 121.223 -0.233 0.000 2.264 32 L HA 0.264 4.604 4.340 -0.000 0.000 0.289 32 L C -0.460 176.249 176.870 -0.270 0.000 1.044 32 L CA -0.790 53.945 54.840 -0.175 0.000 0.807 32 L CB 0.481 42.533 42.059 -0.013 0.000 1.192 32 L HN 0.474 nan 8.230 nan 0.000 0.425 33 Y N 2.557 122.888 120.300 0.051 0.000 2.383 33 Y HA 0.191 4.741 4.550 0.000 0.000 0.344 33 Y C 0.831 176.949 175.900 0.363 0.000 0.986 33 Y CA -0.603 57.579 58.100 0.137 0.000 1.175 33 Y CB 0.566 38.969 38.460 -0.095 0.000 1.152 33 Y HN 0.490 nan 8.280 nan 0.000 0.511 34 E N 2.235 122.619 120.200 0.307 0.000 2.391 34 E HA 0.038 4.388 4.350 -0.000 0.000 0.255 34 E C 1.156 177.644 176.600 -0.185 0.000 1.187 34 E CA -0.358 56.108 56.400 0.109 0.000 0.941 34 E CB 0.610 30.305 29.700 -0.008 0.000 1.010 34 E HN 0.664 nan 8.360 nan 0.000 0.458 35 R N 0.977 120.891 120.500 -0.976 0.000 2.159 35 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 35 R C 0.625 176.554 176.300 -0.619 0.000 1.131 35 R CA 1.932 57.056 56.100 -1.628 0.000 0.982 35 R CB 0.092 29.232 30.300 -1.933 0.000 0.868 35 R HN 0.438 nan 8.270 nan 0.000 0.453 36 D N -1.026 119.181 120.400 -0.322 0.000 2.463 36 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 36 D C -0.124 176.182 176.300 0.009 0.000 1.174 36 D CA -0.016 53.901 54.000 -0.137 0.000 0.829 36 D CB 0.238 40.965 40.800 -0.122 0.000 0.993 36 D HN 0.324 nan 8.370 nan 0.000 0.497 37 E N 0.217 120.488 120.200 0.118 0.000 2.496 37 E HA 0.202 4.552 4.350 -0.000 0.000 0.200 37 E C 1.609 178.429 176.600 0.366 0.000 1.016 37 E CA -0.225 56.325 56.400 0.251 0.000 0.962 37 E CB 0.720 30.619 29.700 0.332 0.000 1.071 37 E HN 0.346 nan 8.360 nan 0.000 0.457 38 G N 2.034 111.036 108.800 0.338 0.000 2.469 38 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 38 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 38 G C 1.218 176.297 174.900 0.298 0.000 1.150 38 G CA 0.820 46.176 45.100 0.428 0.000 0.763 38 G HN 0.195 nan 8.290 nan 0.000 0.561 39 D N 0.150 120.661 120.400 0.185 0.000 2.183 39 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 39 D C 2.224 178.593 176.300 0.114 0.000 0.969 39 D CA 0.795 54.864 54.000 0.115 0.000 0.842 39 D CB -0.131 40.716 40.800 0.079 0.000 0.957 39 D HN 0.389 nan 8.370 nan 0.000 0.484 40 K N 0.477 120.986 120.400 0.182 0.000 2.063 40 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 40 K C 2.155 178.891 176.600 0.227 0.000 1.048 40 K CA 0.970 57.391 56.287 0.223 0.000 0.928 40 K CB -0.164 32.533 32.500 0.328 0.000 0.713 40 K HN 0.302 nan 8.250 nan 0.000 0.442 41 W N 1.673 122.909 121.300 -0.106 0.000 2.379 41 W HA -0.183 4.477 4.660 -0.000 0.000 0.307 41 W C 1.664 178.063 176.519 -0.201 0.000 1.200 41 W CA 0.887 57.961 57.345 -0.451 0.000 1.297 41 W CB -0.165 28.735 29.460 -0.933 0.000 1.140 41 W HN 0.035 nan 8.180 nan 0.000 0.507 42 R N 0.336 120.618 120.500 -0.364 0.000 2.103 42 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 42 R C 1.721 177.834 176.300 -0.311 0.000 1.142 42 R CA 1.883 57.727 56.100 -0.427 0.000 0.960 42 R CB -0.666 29.562 30.300 -0.120 0.000 0.858 42 R HN 0.226 nan 8.270 nan 0.000 0.439 43 N N 0.346 118.955 118.700 -0.153 0.000 2.550 43 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 43 N C 1.268 176.718 175.510 -0.100 0.000 1.110 43 N CA 0.860 53.861 53.050 -0.082 0.000 0.912 43 N CB 0.243 38.721 38.487 -0.015 0.000 0.968 43 N HN 0.289 nan 8.380 nan 0.000 0.448 44 K N 0.818 121.103 120.400 -0.190 0.000 2.399 44 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 44 K C 1.729 178.103 176.600 -0.378 0.000 1.103 44 K CA -0.089 56.109 56.287 -0.148 0.000 0.986 44 K CB 0.504 33.043 32.500 0.064 0.000 0.952 44 K HN -0.146 nan 8.250 nan 0.000 0.541 45 K N 0.303 120.179 120.400 -0.873 0.000 2.049 45 K HA -0.188 4.132 4.320 -0.000 0.000 0.219 45 K C 0.879 176.986 176.600 -0.822 0.000 1.056 45 K CA 2.015 57.492 56.287 -1.350 0.000 0.946 45 K CB -0.199 31.232 32.500 -1.782 0.000 0.723 45 K HN 0.079 nan 8.250 nan 0.000 0.453 46 F N 0.640 120.383 119.950 -0.344 0.000 2.731 46 F HA 0.116 4.643 4.527 -0.000 0.000 0.304 46 F C 1.096 176.797 175.800 -0.165 0.000 1.133 46 F CA 0.133 58.006 58.000 -0.213 0.000 1.380 46 F CB 0.552 39.446 39.000 -0.177 0.000 1.079 46 F HN 0.048 nan 8.300 nan 0.000 0.550 47 E N -0.294 119.866 120.200 -0.066 0.000 2.583 47 E HA 0.240 4.590 4.350 -0.000 0.000 0.213 47 E C 1.583 178.137 176.600 -0.077 0.000 0.989 47 E CA 0.245 56.616 56.400 -0.049 0.000 0.991 47 E CB 0.330 30.007 29.700 -0.037 0.000 1.040 47 E HN 0.439 nan 8.360 nan 0.000 0.481 48 L N -0.408 120.736 121.223 -0.131 0.000 2.607 48 L HA 0.238 4.578 4.340 -0.000 0.000 0.228 48 L C 1.248 178.041 176.870 -0.129 0.000 1.123 48 L CA 0.484 55.228 54.840 -0.160 0.000 0.890 48 L CB 0.195 42.070 42.059 -0.307 0.000 1.103 48 L HN 0.224 nan 8.230 nan 0.000 0.468 49 G N 0.606 109.352 108.800 -0.091 0.000 2.157 49 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.248 49 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.248 49 G C 0.196 175.057 174.900 -0.065 0.000 0.979 49 G CA -0.292 44.767 45.100 -0.067 0.000 0.650 49 G HN 0.205 nan 8.290 nan 0.000 0.529 50 L N 0.477 121.652 121.223 -0.080 0.000 2.367 50 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 50 L C 1.657 178.497 176.870 -0.049 0.000 1.129 50 L CA -0.322 54.492 54.840 -0.043 0.000 0.839 50 L CB 0.689 42.725 42.059 -0.038 0.000 1.133 50 L HN 0.233 nan 8.230 nan 0.000 0.453 51 E N 2.440 122.617 120.200 -0.039 0.000 2.152 51 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 51 E C -0.256 176.033 176.600 -0.517 0.000 0.983 51 E CA 1.219 57.479 56.400 -0.234 0.000 0.818 51 E CB 0.162 29.767 29.700 -0.159 0.000 0.758 51 E HN 0.428 nan 8.360 nan 0.000 0.467 52 F N 0.374 120.345 119.950 0.035 0.000 2.584 52 F HA 0.296 4.823 4.527 -0.000 0.000 0.328 52 F C -2.450 173.377 175.800 0.045 0.000 1.407 52 F CA -2.627 55.403 58.000 0.049 0.000 1.145 52 F CB 0.992 40.022 39.000 0.049 0.000 1.440 52 F HN -0.287 nan 8.300 nan 0.000 0.580 53 P HA -0.049 nan 4.420 nan 0.000 0.257 53 P C -0.127 177.264 177.300 0.151 0.000 1.153 53 P CA 0.856 63.953 63.100 -0.004 0.000 0.762 53 P CB 0.381 31.841 31.700 -0.400 0.000 0.743 54 N N 2.409 121.307 118.700 0.330 0.000 3.465 54 N HA 0.364 5.104 4.740 -0.000 0.000 0.244 54 N C -2.061 173.562 175.510 0.188 0.000 1.454 54 N CA -0.514 52.727 53.050 0.319 0.000 0.865 54 N CB 0.688 39.299 38.487 0.206 0.000 1.439 54 N HN 0.071 nan 8.380 nan 0.000 0.480 55 L N 1.895 123.106 121.223 -0.020 0.000 2.362 55 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 55 L C -2.062 174.879 176.870 0.118 0.000 0.998 55 L CA -1.500 53.239 54.840 -0.169 0.000 0.820 55 L CB 2.431 44.074 42.059 -0.694 0.000 1.270 55 L HN 0.454 nan 8.230 nan 0.000 0.415 56 P HA 0.257 nan 4.420 nan 0.000 0.276 56 P C -1.770 175.537 177.300 0.012 0.000 1.261 56 P CA -0.229 62.827 63.100 -0.073 0.000 0.800 56 P CB 1.036 32.546 31.700 -0.317 0.000 1.066 57 Y N -1.631 118.675 120.300 0.010 0.000 2.576 57 Y HA 0.701 5.251 4.550 -0.000 0.000 0.346 57 Y C -1.794 174.168 175.900 0.105 0.000 1.018 57 Y CA -1.838 56.296 58.100 0.055 0.000 1.050 57 Y CB 1.258 39.757 38.460 0.065 0.000 1.280 57 Y HN 0.370 nan 8.280 nan 0.000 0.474 58 Y N 3.191 123.621 120.300 0.216 0.000 2.331 58 Y HA 0.708 5.258 4.550 -0.000 0.000 0.326 58 Y C -1.835 174.125 175.900 0.099 0.000 1.020 58 Y CA -1.444 56.722 58.100 0.110 0.000 1.136 58 Y CB 1.133 39.606 38.460 0.023 0.000 1.157 58 Y HN 0.736 nan 8.280 nan 0.000 0.444 59 I N 7.266 127.700 120.570 -0.227 0.000 2.389 59 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 59 I C -1.270 174.645 176.117 -0.337 0.000 0.999 59 I CA -0.547 60.631 61.300 -0.202 0.000 1.129 59 I CB 1.427 39.364 38.000 -0.106 0.000 1.288 59 I HN 0.601 nan 8.210 nan 0.000 0.444 60 D N 4.167 124.433 120.400 -0.223 0.000 2.570 60 D HA 0.208 4.848 4.640 -0.000 0.000 0.244 60 D C 0.961 177.242 176.300 -0.032 0.000 1.178 60 D CA -0.720 53.199 54.000 -0.135 0.000 0.881 60 D CB 1.474 42.226 40.800 -0.081 0.000 1.453 60 D HN 0.486 nan 8.370 nan 0.000 0.447 61 G N -0.146 108.653 108.800 -0.001 0.000 2.605 61 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.222 61 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.222 61 G C 0.518 175.433 174.900 0.026 0.000 1.092 61 G CA 1.143 46.251 45.100 0.013 0.000 0.730 61 G HN 0.547 nan 8.290 nan 0.000 0.588 62 D N -1.656 118.774 120.400 0.050 0.000 2.473 62 D HA 0.190 4.830 4.640 -0.000 0.000 0.230 62 D C 0.964 177.277 176.300 0.021 0.000 1.097 62 D CA 0.688 54.723 54.000 0.058 0.000 0.861 62 D CB 0.957 41.828 40.800 0.118 0.000 1.114 62 D HN 0.370 nan 8.370 nan 0.000 0.500 63 V N -2.505 117.401 119.914 -0.012 0.000 3.188 63 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 63 V C -1.510 174.548 176.094 -0.060 0.000 1.232 63 V CA -0.972 61.280 62.300 -0.080 0.000 1.043 63 V CB 3.167 34.826 31.823 -0.274 0.000 1.068 63 V HN -0.311 nan 8.190 nan 0.000 0.439 64 K N 2.748 123.119 120.400 -0.050 0.000 2.604 64 K HA 0.702 5.022 4.320 -0.000 0.000 0.247 64 K C -1.559 175.051 176.600 0.017 0.000 0.956 64 K CA -0.205 56.073 56.287 -0.015 0.000 0.896 64 K CB 1.899 34.384 32.500 -0.024 0.000 1.131 64 K HN 0.753 nan 8.250 nan 0.000 0.440 65 L N 1.231 122.497 121.223 0.072 0.000 2.354 65 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 65 L C 0.381 177.343 176.870 0.153 0.000 1.008 65 L CA -0.870 54.019 54.840 0.083 0.000 0.819 65 L CB 2.258 44.324 42.059 0.012 0.000 1.339 65 L HN 0.645 nan 8.230 nan 0.000 0.420 66 T N -1.811 112.822 114.554 0.131 0.000 2.865 66 T HA 0.634 4.984 4.350 -0.000 0.000 0.294 66 T C -1.264 173.479 174.700 0.073 0.000 1.119 66 T CA -0.770 61.417 62.100 0.146 0.000 1.007 66 T CB 2.021 71.006 68.868 0.195 0.000 1.225 66 T HN 0.449 nan 8.240 nan 0.000 0.515 67 Q N 0.609 120.443 119.800 0.056 0.000 2.142 67 Q HA -0.111 4.229 4.340 -0.000 0.000 0.287 67 Q C 1.192 177.189 176.000 -0.005 0.000 0.950 67 Q CA 0.688 56.503 55.803 0.020 0.000 0.589 67 Q CB -1.741 26.990 28.738 -0.011 0.000 0.715 67 Q HN 1.296 nan 8.270 nan 0.000 0.321 68 S N 1.036 116.726 115.700 -0.017 0.000 2.400 68 S HA -0.256 4.214 4.470 -0.000 0.000 0.234 68 S C 1.577 176.148 174.600 -0.048 0.000 1.049 68 S CA 1.637 59.801 58.200 -0.060 0.000 1.039 68 S CB -0.022 63.138 63.200 -0.068 0.000 0.856 68 S HN 0.591 nan 8.310 nan 0.000 0.465 69 M N 1.614 121.208 119.600 -0.010 0.000 2.254 69 M HA 0.225 4.705 4.480 -0.000 0.000 0.265 69 M C 2.643 178.916 176.300 -0.045 0.000 1.066 69 M CA 1.312 56.603 55.300 -0.015 0.000 1.123 69 M CB -1.807 30.807 32.600 0.022 0.000 1.388 69 M HN 0.576 nan 8.290 nan 0.000 0.425 70 A N 0.120 122.918 122.820 -0.036 0.000 1.968 70 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 70 A C 2.218 179.774 177.584 -0.048 0.000 1.169 70 A CA 0.947 52.963 52.037 -0.035 0.000 0.638 70 A CB -0.622 18.359 19.000 -0.032 0.000 0.812 70 A HN 0.423 nan 8.150 nan 0.000 0.446 71 I N -0.691 119.831 120.570 -0.080 0.000 2.163 71 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 71 I C 2.397 178.391 176.117 -0.205 0.000 1.081 71 I CA 1.463 62.673 61.300 -0.150 0.000 1.353 71 I CB -0.214 37.694 38.000 -0.153 0.000 1.054 71 I HN 0.380 nan 8.210 nan 0.000 0.407 72 I N 0.714 121.166 120.570 -0.197 0.000 2.315 72 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 72 I C 2.712 178.622 176.117 -0.345 0.000 1.117 72 I CA 1.408 62.559 61.300 -0.248 0.000 1.404 72 I CB -0.121 37.767 38.000 -0.186 0.000 1.071 72 I HN 0.146 nan 8.210 nan 0.000 0.419 73 R N -0.696 119.616 120.500 -0.313 0.000 2.092 73 R HA -0.209 4.131 4.340 -0.000 0.000 0.231 73 R C 2.269 178.482 176.300 -0.145 0.000 1.119 73 R CA 1.666 57.581 56.100 -0.310 0.000 0.970 73 R CB -0.552 29.651 30.300 -0.161 0.000 0.864 73 R HN 0.418 nan 8.270 nan 0.000 0.440 74 Y N 1.661 121.841 120.300 -0.200 0.000 2.114 74 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 74 Y C 1.922 177.736 175.900 -0.143 0.000 1.143 74 Y CA 1.411 59.420 58.100 -0.153 0.000 1.135 74 Y CB -0.311 38.046 38.460 -0.170 0.000 0.980 74 Y HN -0.096 nan 8.280 nan 0.000 0.499 75 I N 0.228 120.630 120.570 -0.280 0.000 2.208 75 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 75 I C 2.677 178.739 176.117 -0.092 0.000 1.097 75 I CA 1.382 62.526 61.300 -0.260 0.000 1.363 75 I CB -0.842 37.016 38.000 -0.237 0.000 1.051 75 I HN 0.347 nan 8.210 nan 0.000 0.413 76 A N 0.201 122.948 122.820 -0.122 0.000 1.902 76 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 76 A C 2.045 179.626 177.584 -0.005 0.000 1.181 76 A CA 2.148 54.172 52.037 -0.021 0.000 0.623 76 A CB -0.627 18.347 19.000 -0.043 0.000 0.818 76 A HN 0.400 nan 8.150 nan 0.000 0.443 77 D N -0.255 120.087 120.400 -0.096 0.000 2.144 77 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 77 D C 1.617 177.825 176.300 -0.154 0.000 0.984 77 D CA 0.965 54.908 54.000 -0.095 0.000 0.834 77 D CB -0.058 40.687 40.800 -0.093 0.000 0.955 77 D HN 0.164 nan 8.370 nan 0.000 0.465 78 K N -0.198 120.026 120.400 -0.293 0.000 2.515 78 K HA -0.071 4.249 4.320 -0.000 0.000 0.196 78 K C 0.740 177.087 176.600 -0.421 0.000 1.038 78 K CA 0.638 56.687 56.287 -0.396 0.000 0.967 78 K CB -0.109 32.042 32.500 -0.582 0.000 0.780 78 K HN 0.521 nan 8.250 nan 0.000 0.483 79 H N 0.182 119.179 119.070 -0.121 0.000 2.662 79 H HA 0.163 4.719 4.556 -0.000 0.000 0.268 79 H C -0.331 174.972 175.328 -0.040 0.000 1.152 79 H CA -0.310 55.698 56.048 -0.068 0.000 1.072 79 H CB 0.475 30.209 29.762 -0.048 0.000 1.660 79 H HN 0.125 nan 8.280 nan 0.000 0.584 80 N N 0.976 119.693 118.700 0.029 0.000 2.740 80 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 80 N C 0.536 176.072 175.510 0.043 0.000 1.062 80 N CA 0.702 53.764 53.050 0.019 0.000 0.704 80 N CB -1.423 37.066 38.487 0.004 0.000 0.968 80 N HN 0.505 nan 8.380 nan 0.000 0.547 81 M N -0.501 119.140 119.600 0.068 0.000 2.356 81 M HA 0.205 4.685 4.480 -0.000 0.000 0.262 81 M C 1.616 177.976 176.300 0.101 0.000 1.097 81 M CA 0.037 55.390 55.300 0.088 0.000 0.991 81 M CB 0.405 33.080 32.600 0.126 0.000 1.450 81 M HN 0.111 nan 8.290 nan 0.000 0.495 82 L N 0.226 121.496 121.223 0.079 0.000 2.418 82 L HA 0.250 4.590 4.340 -0.000 0.000 0.218 82 L C 0.689 177.598 176.870 0.064 0.000 1.125 82 L CA 0.159 55.057 54.840 0.095 0.000 0.835 82 L CB -0.184 41.914 42.059 0.066 0.000 0.953 82 L HN 0.459 nan 8.230 nan 0.000 0.454 83 G N -1.566 107.257 108.800 0.039 0.000 2.521 83 G HA2 0.060 4.020 3.960 -0.000 0.000 0.589 83 G HA3 0.060 4.020 3.960 -0.000 0.000 0.589 83 G C 0.238 175.146 174.900 0.013 0.000 1.501 83 G CA -0.529 44.585 45.100 0.023 0.000 0.887 83 G HN 0.017 nan 8.290 nan 0.000 0.654 84 G N -0.838 107.966 108.800 0.006 0.000 2.712 84 G HA2 0.459 4.419 3.960 -0.000 0.000 0.212 84 G HA3 0.459 4.419 3.960 -0.000 0.000 0.212 84 G C 0.998 175.900 174.900 0.002 0.000 1.142 84 G CA 1.812 46.912 45.100 0.001 0.000 0.789 84 G HN 2.159 nan 8.290 nan 0.000 0.535 85 C N -4.665 114.638 119.300 0.004 0.000 3.321 85 C HA 0.629 5.089 4.460 -0.000 0.000 0.329 85 C C -1.997 172.996 174.990 0.006 0.000 1.394 85 C CA -1.588 57.433 59.018 0.004 0.000 1.291 85 C CB 1.458 29.199 27.740 0.002 0.000 1.606 85 C HN 0.011 nan 8.230 nan 0.000 0.463 86 P HA -0.212 nan 4.420 nan 0.000 0.217 86 P C 1.632 178.934 177.300 0.003 0.000 1.162 86 P CA 2.411 65.514 63.100 0.005 0.000 0.901 86 P CB 0.056 31.758 31.700 0.004 0.000 0.793 87 K N -0.004 120.396 120.400 0.001 0.000 2.032 87 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 87 K C 2.216 178.814 176.600 -0.002 0.000 1.048 87 K CA 1.867 58.153 56.287 -0.003 0.000 0.927 87 K CB -0.360 32.137 32.500 -0.004 0.000 0.712 87 K HN 0.056 nan 8.250 nan 0.000 0.441 88 E N 0.347 120.547 120.200 0.001 0.000 2.051 88 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 88 E C 2.046 178.649 176.600 0.006 0.000 0.991 88 E CA 1.072 57.474 56.400 0.003 0.000 0.799 88 E CB 0.095 29.799 29.700 0.006 0.000 0.748 88 E HN 0.270 nan 8.360 nan 0.000 0.449 89 R N -0.086 120.421 120.500 0.011 0.000 2.120 89 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 89 R C 2.323 178.633 176.300 0.016 0.000 1.123 89 R CA 0.986 57.099 56.100 0.021 0.000 0.975 89 R CB -0.220 30.094 30.300 0.024 0.000 0.866 89 R HN 0.186 nan 8.270 nan 0.000 0.446 90 A N 0.932 123.756 122.820 0.006 0.000 1.929 90 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 90 A C 2.007 179.585 177.584 -0.009 0.000 1.176 90 A CA 1.304 53.341 52.037 0.001 0.000 0.628 90 A CB -0.220 18.778 19.000 -0.003 0.000 0.816 90 A HN 0.214 nan 8.150 nan 0.000 0.444 91 E N 0.532 120.724 120.200 -0.014 0.000 2.051 91 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 91 E C 1.673 178.254 176.600 -0.032 0.000 0.991 91 E CA 1.579 57.964 56.400 -0.026 0.000 0.799 91 E CB -0.394 29.293 29.700 -0.022 0.000 0.748 91 E HN 0.620 nan 8.360 nan 0.000 0.449 92 I N -0.013 120.542 120.570 -0.024 0.000 2.315 92 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 92 I C 2.216 178.311 176.117 -0.037 0.000 1.117 92 I CA 1.068 62.340 61.300 -0.047 0.000 1.404 92 I CB -0.176 37.806 38.000 -0.030 0.000 1.071 92 I HN 0.072 nan 8.210 nan 0.000 0.419 93 S N 0.365 116.066 115.700 0.003 0.000 2.402 93 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 93 S C 1.969 176.568 174.600 -0.001 0.000 1.021 93 S CA 1.187 59.400 58.200 0.020 0.000 0.974 93 S CB -0.194 63.022 63.200 0.026 0.000 0.800 93 S HN 0.424 nan 8.310 nan 0.000 0.484 94 M N 1.076 120.665 119.600 -0.018 0.000 2.132 94 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 94 M C 1.681 177.961 176.300 -0.033 0.000 1.065 94 M CA 1.463 56.744 55.300 -0.032 0.000 1.122 94 M CB -0.252 32.319 32.600 -0.049 0.000 1.365 94 M HN 0.252 nan 8.290 nan 0.000 0.411 95 L N 0.212 121.415 121.223 -0.033 0.000 2.083 95 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 95 L C 2.282 179.177 176.870 0.043 0.000 1.083 95 L CA 1.522 56.366 54.840 0.007 0.000 0.752 95 L CB -0.788 41.264 42.059 -0.010 0.000 0.899 95 L HN 0.388 nan 8.230 nan 0.000 0.433 96 E N 0.132 120.327 120.200 -0.008 0.000 2.023 96 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 96 E C 2.253 178.847 176.600 -0.010 0.000 1.003 96 E CA 1.200 57.599 56.400 -0.002 0.000 0.809 96 E CB -0.502 29.220 29.700 0.038 0.000 0.755 96 E HN 0.546 nan 8.360 nan 0.000 0.449 97 G N 1.330 110.124 108.800 -0.010 0.000 2.469 97 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 97 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 97 G C 1.728 176.624 174.900 -0.007 0.000 1.150 97 G CA 1.136 46.220 45.100 -0.027 0.000 0.763 97 G HN 0.362 nan 8.290 nan 0.000 0.561 98 A N -0.161 122.688 122.820 0.048 0.000 1.930 98 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 98 A C 2.596 180.330 177.584 0.249 0.000 1.175 98 A CA 1.757 53.873 52.037 0.130 0.000 0.627 98 A CB -0.454 18.579 19.000 0.054 0.000 0.815 98 A HN 0.272 nan 8.150 nan 0.000 0.443 99 V N 0.065 120.094 119.914 0.193 0.000 2.358 99 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 99 V C 2.515 178.560 176.094 -0.082 0.000 1.047 99 V CA 1.749 64.043 62.300 -0.011 0.000 1.035 99 V CB -0.708 31.066 31.823 -0.082 0.000 0.658 99 V HN 0.571 nan 8.190 nan 0.000 0.452 100 L N -0.205 120.918 121.223 -0.166 0.000 2.127 100 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 100 L C 2.346 179.052 176.870 -0.273 0.000 1.089 100 L CA 1.421 55.998 54.840 -0.439 0.000 0.757 100 L CB -0.754 40.884 42.059 -0.701 0.000 0.899 100 L HN 0.344 nan 8.230 nan 0.000 0.434 101 D N 0.253 120.610 120.400 -0.073 0.000 2.149 101 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 101 D C 2.216 178.601 176.300 0.141 0.000 0.990 101 D CA 1.345 55.380 54.000 0.058 0.000 0.839 101 D CB 0.027 40.870 40.800 0.072 0.000 0.948 101 D HN 0.361 nan 8.370 nan 0.000 0.460 102 I N -0.018 120.620 120.570 0.114 0.000 2.235 102 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 102 I C 2.478 178.713 176.117 0.197 0.000 1.085 102 I CA 0.421 61.838 61.300 0.194 0.000 1.378 102 I CB -0.060 37.988 38.000 0.081 0.000 1.076 102 I HN -0.134 nan 8.210 nan 0.000 0.415 103 R N 0.686 121.244 120.500 0.096 0.000 2.073 103 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 103 R C 2.230 178.684 176.300 0.257 0.000 1.134 103 R CA 1.950 58.130 56.100 0.133 0.000 0.952 103 R CB -0.683 29.669 30.300 0.086 0.000 0.850 103 R HN 0.243 nan 8.270 nan 0.000 0.433 104 Y N -0.398 119.935 120.300 0.055 0.000 2.373 104 Y HA 0.155 4.705 4.550 -0.000 0.000 0.293 104 Y C 2.268 178.183 175.900 0.025 0.000 1.129 104 Y CA 0.863 58.991 58.100 0.045 0.000 1.226 104 Y CB -1.083 37.411 38.460 0.057 0.000 1.000 104 Y HN 0.268 nan 8.280 nan 0.000 0.549 105 G N -0.672 108.260 108.800 0.220 0.000 2.432 105 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 105 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 105 G C 1.833 176.513 174.900 -0.367 0.000 1.135 105 G CA 1.237 46.410 45.100 0.122 0.000 0.767 105 G HN 0.293 nan 8.290 nan 0.000 0.550 106 V N 0.800 120.514 119.914 -0.334 0.000 2.302 106 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 106 V C 3.052 179.066 176.094 -0.133 0.000 1.036 106 V CA 2.067 64.132 62.300 -0.390 0.000 1.020 106 V CB -0.541 31.207 31.823 -0.124 0.000 0.657 106 V HN 0.346 nan 8.190 nan 0.000 0.453 107 S N -0.291 115.406 115.700 -0.006 0.000 2.383 107 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 107 S C 2.096 176.764 174.600 0.113 0.000 1.030 107 S CA 1.694 59.934 58.200 0.067 0.000 1.002 107 S CB -0.467 62.788 63.200 0.091 0.000 0.829 107 S HN 0.499 nan 8.310 nan 0.000 0.467 108 R N 1.402 121.932 120.500 0.050 0.000 2.127 108 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 108 R C 1.930 178.280 176.300 0.083 0.000 1.134 108 R CA 1.691 57.827 56.100 0.060 0.000 0.975 108 R CB -0.291 30.038 30.300 0.049 0.000 0.865 108 R HN 0.656 nan 8.270 nan 0.000 0.447 109 I N -4.323 116.278 120.570 0.051 0.000 4.139 109 I HA 0.356 4.526 4.170 -0.000 0.000 0.335 109 I C 1.577 177.792 176.117 0.163 0.000 1.327 109 I CA 0.278 61.646 61.300 0.114 0.000 1.112 109 I CB 0.472 38.526 38.000 0.091 0.000 1.058 109 I HN -0.083 nan 8.210 nan 0.000 0.396 110 A N 0.643 123.464 122.820 0.001 0.000 2.209 110 A HA 0.040 4.360 4.320 -0.000 0.000 0.212 110 A C 1.357 178.678 177.584 -0.439 0.000 1.158 110 A CA 0.997 52.862 52.037 -0.286 0.000 0.742 110 A CB -0.820 17.974 19.000 -0.342 0.000 0.790 110 A HN 0.643 nan 8.150 nan 0.000 0.472 111 Y N -0.770 119.505 120.300 -0.043 0.000 2.531 111 Y HA 0.293 4.843 4.550 -0.000 0.000 0.249 111 Y C 1.280 177.181 175.900 0.003 0.000 1.168 111 Y CA 0.077 58.150 58.100 -0.045 0.000 1.226 111 Y CB 0.246 38.672 38.460 -0.056 0.000 1.177 111 Y HN 0.222 nan 8.280 nan 0.000 0.527 112 S N 0.125 115.918 115.700 0.154 0.000 2.632 112 S HA 0.200 4.670 4.470 -0.000 0.000 0.271 112 S C 1.035 175.716 174.600 0.135 0.000 1.260 112 S CA -0.577 57.709 58.200 0.143 0.000 1.010 112 S CB 1.103 64.393 63.200 0.150 0.000 0.965 112 S HN 0.279 nan 8.310 nan 0.000 0.534 113 K N 1.179 121.644 120.400 0.109 0.000 2.296 113 K HA 0.147 4.467 4.320 -0.000 0.000 0.200 113 K C 0.009 176.677 176.600 0.113 0.000 1.048 113 K CA 0.780 57.126 56.287 0.098 0.000 0.966 113 K CB 0.098 32.640 32.500 0.071 0.000 0.754 113 K HN 0.448 nan 8.250 nan 0.000 0.466 114 D N -0.063 120.405 120.400 0.113 0.000 2.722 114 D HA 0.032 4.672 4.640 -0.000 0.000 0.239 114 D C 0.575 176.941 176.300 0.109 0.000 1.249 114 D CA -0.264 53.791 54.000 0.092 0.000 0.830 114 D CB -0.199 40.635 40.800 0.057 0.000 1.025 114 D HN -0.031 nan 8.370 nan 0.000 0.486 115 F N 2.479 122.440 119.950 0.018 0.000 2.087 115 F HA -0.284 4.243 4.527 0.000 0.000 0.299 115 F C 1.909 177.704 175.800 -0.009 0.000 1.100 115 F CA 1.709 59.710 58.000 0.001 0.000 1.226 115 F CB 0.253 39.262 39.000 0.015 0.000 0.983 115 F HN -0.095 nan 8.300 nan 0.000 0.479 116 E N -0.182 119.872 120.200 -0.243 0.000 2.097 116 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 116 E C 2.257 178.702 176.600 -0.259 0.000 1.000 116 E CA 2.034 58.240 56.400 -0.323 0.000 0.804 116 E CB -1.085 28.561 29.700 -0.091 0.000 0.740 116 E HN 0.444 nan 8.360 nan 0.000 0.454 117 T N 1.805 116.276 114.554 -0.138 0.000 2.777 117 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 117 T C 2.161 176.802 174.700 -0.099 0.000 1.040 117 T CA 0.717 62.764 62.100 -0.088 0.000 1.141 117 T CB -0.172 68.676 68.868 -0.034 0.000 0.868 117 T HN 0.078 nan 8.240 nan 0.000 0.444 118 L N 0.811 121.966 121.223 -0.113 0.000 2.093 118 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 118 L C 2.733 179.532 176.870 -0.118 0.000 1.085 118 L CA 1.149 55.947 54.840 -0.071 0.000 0.755 118 L CB -0.514 41.538 42.059 -0.012 0.000 0.904 118 L HN 0.190 nan 8.230 nan 0.000 0.435 119 K N 0.517 120.698 120.400 -0.365 0.000 2.063 119 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 119 K C 2.001 178.522 176.600 -0.132 0.000 1.048 119 K CA 1.588 57.635 56.287 -0.401 0.000 0.928 119 K CB -0.022 31.940 32.500 -0.897 0.000 0.713 119 K HN 0.116 nan 8.250 nan 0.000 0.442 120 V N 1.957 121.790 119.914 -0.135 0.000 2.295 120 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 120 V C 2.314 178.391 176.094 -0.028 0.000 1.049 120 V CA 2.213 64.471 62.300 -0.070 0.000 1.024 120 V CB -0.545 31.240 31.823 -0.064 0.000 0.648 120 V HN 0.472 nan 8.190 nan 0.000 0.447 121 D N -0.662 119.732 120.400 -0.009 0.000 2.097 121 D HA -0.215 4.425 4.640 -0.000 0.000 0.195 121 D C 2.061 178.386 176.300 0.041 0.000 0.989 121 D CA 1.555 55.565 54.000 0.017 0.000 0.827 121 D CB -0.058 40.763 40.800 0.034 0.000 0.966 121 D HN 0.431 nan 8.370 nan 0.000 0.456 122 F N 1.144 121.058 119.950 -0.061 0.000 2.102 122 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 122 F C 2.272 178.050 175.800 -0.038 0.000 1.105 122 F CA 1.056 59.031 58.000 -0.042 0.000 1.239 122 F CB -0.234 38.737 39.000 -0.049 0.000 0.991 122 F HN -0.104 nan 8.300 nan 0.000 0.474 123 L N -0.341 120.836 121.223 -0.077 0.000 2.456 123 L HA -0.160 4.180 4.340 -0.000 0.000 0.224 123 L C 2.501 179.281 176.870 -0.150 0.000 1.148 123 L CA 1.070 55.823 54.840 -0.145 0.000 0.825 123 L CB -0.674 41.373 42.059 -0.020 0.000 0.937 123 L HN 0.283 nan 8.230 nan 0.000 0.450 124 S N -0.143 115.480 115.700 -0.129 0.000 2.425 124 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 124 S C 1.867 176.399 174.600 -0.114 0.000 1.024 124 S CA 0.697 58.843 58.200 -0.089 0.000 0.951 124 S CB 0.193 63.361 63.200 -0.053 0.000 0.796 124 S HN 0.386 nan 8.310 nan 0.000 0.498 125 K N 0.257 120.543 120.400 -0.190 0.000 2.334 125 K HA 0.217 4.537 4.320 -0.000 0.000 0.195 125 K C 1.777 178.226 176.600 -0.251 0.000 1.045 125 K CA 0.286 56.463 56.287 -0.184 0.000 1.004 125 K CB -0.192 32.215 32.500 -0.154 0.000 0.837 125 K HN 0.230 nan 8.250 nan 0.000 0.510 126 L N 2.567 123.535 121.223 -0.425 0.000 2.043 126 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 126 L C -1.246 175.503 176.870 -0.201 0.000 1.075 126 L CA 2.024 56.620 54.840 -0.406 0.000 0.752 126 L CB -0.944 40.821 42.059 -0.489 0.000 0.891 126 L HN -0.001 nan 8.230 nan 0.000 0.432 127 P HA -0.187 nan 4.420 nan 0.000 0.216 127 P C 1.237 178.555 177.300 0.031 0.000 1.153 127 P CA 1.765 64.910 63.100 0.075 0.000 0.858 127 P CB 0.012 31.806 31.700 0.157 0.000 0.789 128 E N -1.520 118.672 120.200 -0.013 0.000 2.152 128 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 128 E C 1.991 178.556 176.600 -0.060 0.000 0.983 128 E CA 1.100 57.491 56.400 -0.016 0.000 0.818 128 E CB -0.610 29.076 29.700 -0.023 0.000 0.758 128 E HN 0.256 nan 8.360 nan 0.000 0.467 129 M N 0.015 119.564 119.600 -0.084 0.000 2.099 129 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 129 M C 2.115 178.396 176.300 -0.031 0.000 1.067 129 M CA 1.288 56.561 55.300 -0.045 0.000 1.124 129 M CB -0.232 32.347 32.600 -0.035 0.000 1.353 129 M HN 0.103 nan 8.290 nan 0.000 0.410 130 L N 0.062 121.155 121.223 -0.217 0.000 2.046 130 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 130 L C 2.568 179.141 176.870 -0.495 0.000 1.077 130 L CA 1.317 55.884 54.840 -0.454 0.000 0.747 130 L CB -0.730 40.728 42.059 -1.001 0.000 0.896 130 L HN 0.319 nan 8.230 nan 0.000 0.432 131 K N 0.338 120.495 120.400 -0.404 0.000 2.152 131 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 131 K C 2.157 178.727 176.600 -0.049 0.000 1.048 131 K CA 1.372 57.634 56.287 -0.041 0.000 0.933 131 K CB -0.035 32.576 32.500 0.184 0.000 0.721 131 K HN 0.225 nan 8.250 nan 0.000 0.447 132 M N -0.548 118.983 119.600 -0.114 0.000 2.159 132 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 132 M C 1.617 177.731 176.300 -0.311 0.000 1.063 132 M CA 1.586 56.754 55.300 -0.219 0.000 1.110 132 M CB -0.185 32.224 32.600 -0.318 0.000 1.374 132 M HN 0.110 nan 8.290 nan 0.000 0.411 133 F N 0.019 119.862 119.950 -0.178 0.000 2.234 133 F HA -0.116 4.411 4.527 0.000 0.000 0.296 133 F C 2.477 178.171 175.800 -0.176 0.000 1.089 133 F CA 1.132 59.009 58.000 -0.205 0.000 1.343 133 F CB -0.326 38.513 39.000 -0.269 0.000 1.040 133 F HN 0.104 nan 8.300 nan 0.000 0.498 134 E N 0.838 121.054 120.200 0.027 0.000 2.058 134 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 134 E C 1.640 178.258 176.600 0.029 0.000 0.997 134 E CA 1.962 58.398 56.400 0.060 0.000 0.801 134 E CB -0.301 29.527 29.700 0.213 0.000 0.746 134 E HN 0.228 nan 8.360 nan 0.000 0.450 135 D N -0.566 119.839 120.400 0.008 0.000 2.178 135 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 135 D C 1.989 178.279 176.300 -0.017 0.000 0.974 135 D CA 0.915 54.915 54.000 -0.001 0.000 0.841 135 D CB -0.244 40.549 40.800 -0.012 0.000 0.953 135 D HN 0.071 nan 8.370 nan 0.000 0.478 136 R N 0.807 121.269 120.500 -0.063 0.000 2.120 136 R HA 0.005 4.345 4.340 -0.000 0.000 0.234 136 R C 1.822 178.104 176.300 -0.029 0.000 1.123 136 R CA 0.873 56.932 56.100 -0.069 0.000 0.975 136 R CB -0.477 29.738 30.300 -0.142 0.000 0.866 136 R HN 0.167 nan 8.270 nan 0.000 0.446 137 L N -0.524 120.678 121.223 -0.035 0.000 2.611 137 L HA 0.078 4.418 4.340 -0.000 0.000 0.229 137 L C 1.497 178.335 176.870 -0.054 0.000 1.137 137 L CA -0.298 54.519 54.840 -0.037 0.000 0.901 137 L CB 0.098 42.124 42.059 -0.054 0.000 1.098 137 L HN 0.256 nan 8.230 nan 0.000 0.456 138 C N -0.542 118.715 119.300 -0.071 0.000 2.432 138 C HA -0.126 4.334 4.460 -0.000 0.000 0.280 138 C C 1.531 176.241 174.990 -0.466 0.000 1.353 138 C CA 0.737 59.616 59.018 -0.230 0.000 1.766 138 C CB -0.963 26.647 27.740 -0.217 0.000 1.924 138 C HN 0.571 nan 8.230 nan 0.000 0.509 139 H N -0.714 118.346 119.070 -0.017 0.000 2.651 139 H HA 0.332 4.888 4.556 0.000 0.000 0.241 139 H C -0.347 174.969 175.328 -0.021 0.000 1.225 139 H CA 0.048 56.085 56.048 -0.018 0.000 0.942 139 H CB 0.067 29.820 29.762 -0.015 0.000 1.996 139 H HN 0.360 nan 8.280 nan 0.000 0.600 140 K N -0.688 119.728 120.400 0.025 0.000 2.523 140 K HA 0.270 4.590 4.320 -0.000 0.000 0.257 140 K C 0.014 176.579 176.600 -0.057 0.000 0.932 140 K CA -0.481 55.810 56.287 0.006 0.000 0.812 140 K CB 2.462 34.980 32.500 0.028 0.000 1.326 140 K HN -0.073 nan 8.250 nan 0.000 0.433 141 T N 0.691 115.170 114.554 -0.125 0.000 2.770 141 T HA -0.014 4.336 4.350 -0.000 0.000 0.263 141 T C 0.043 174.453 174.700 -0.482 0.000 1.039 141 T CA 1.419 63.306 62.100 -0.355 0.000 1.142 141 T CB -0.111 68.462 68.868 -0.491 0.000 0.868 141 T HN 0.360 nan 8.240 nan 0.000 0.435 142 Y N -1.037 119.313 120.300 0.083 0.000 2.659 142 Y HA 0.496 5.046 4.550 -0.000 0.000 0.333 142 Y C 1.093 177.035 175.900 0.071 0.000 1.064 142 Y CA -1.415 56.773 58.100 0.146 0.000 1.141 142 Y CB 0.778 39.263 38.460 0.043 0.000 1.316 142 Y HN -0.203 nan 8.280 nan 0.000 0.509 143 L N 0.396 121.752 121.223 0.221 0.000 2.129 143 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 143 L C 1.136 178.038 176.870 0.054 0.000 1.087 143 L CA 1.913 56.790 54.840 0.062 0.000 0.757 143 L CB -0.223 41.849 42.059 0.022 0.000 0.896 143 L HN 0.636 nan 8.230 nan 0.000 0.434 144 N N -0.745 118.005 118.700 0.083 0.000 2.214 144 N HA 0.227 4.967 4.740 -0.000 0.000 0.214 144 N C 0.279 175.849 175.510 0.100 0.000 1.132 144 N CA 0.668 53.756 53.050 0.063 0.000 0.856 144 N CB 0.804 39.315 38.487 0.040 0.000 1.020 144 N HN 0.352 nan 8.380 nan 0.000 0.509 145 G N 0.012 108.887 108.800 0.126 0.000 2.395 145 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.201 145 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.201 145 G C -0.317 174.675 174.900 0.153 0.000 1.206 145 G CA 0.044 45.218 45.100 0.123 0.000 1.210 145 G HN 0.193 nan 8.290 nan 0.000 0.557 146 D N 1.094 121.574 120.400 0.133 0.000 2.277 146 D HA 0.186 4.826 4.640 -0.000 0.000 0.208 146 D C 0.723 176.988 176.300 -0.058 0.000 0.962 146 D CA 1.231 55.235 54.000 0.007 0.000 0.865 146 D CB -0.087 40.642 40.800 -0.120 0.000 0.939 146 D HN 0.507 nan 8.370 nan 0.000 0.510 147 H N -0.934 118.250 119.070 0.190 0.000 2.492 147 H HA 0.412 4.968 4.556 -0.000 0.000 0.345 147 H C -0.175 175.098 175.328 -0.091 0.000 1.136 147 H CA -0.859 55.235 56.048 0.076 0.000 1.202 147 H CB 1.558 31.351 29.762 0.051 0.000 1.524 147 H HN -0.318 nan 8.280 nan 0.000 0.506 148 V N 2.996 122.722 119.914 -0.312 0.000 2.655 148 V HA 0.176 4.296 4.120 -0.000 0.000 0.300 148 V C 0.592 176.521 176.094 -0.274 0.000 1.044 148 V CA 0.308 62.239 62.300 -0.616 0.000 1.095 148 V CB 0.546 31.744 31.823 -1.042 0.000 0.952 148 V HN 1.044 nan 8.190 nan 0.000 0.485 149 T N 0.314 114.701 114.554 -0.279 0.000 2.887 149 T HA 0.381 4.731 4.350 -0.000 0.000 0.292 149 T C 1.005 175.614 174.700 -0.152 0.000 1.087 149 T CA -0.241 61.786 62.100 -0.123 0.000 1.009 149 T CB 1.429 70.235 68.868 -0.103 0.000 1.203 149 T HN 0.800 nan 8.240 nan 0.000 0.518 150 H N -0.886 118.180 119.070 -0.006 0.000 2.456 150 H HA 0.041 4.597 4.556 -0.000 0.000 0.296 150 H C -1.488 173.863 175.328 0.037 0.000 1.079 150 H CA 1.235 57.331 56.048 0.081 0.000 1.322 150 H CB -2.106 27.706 29.762 0.084 0.000 1.388 150 H HN 0.381 nan 8.280 nan 0.000 0.538 151 P HA -0.083 nan 4.420 nan 0.000 0.220 151 P C 1.357 178.606 177.300 -0.085 0.000 1.148 151 P CA 1.412 64.377 63.100 -0.224 0.000 0.803 151 P CB 0.071 31.624 31.700 -0.245 0.000 0.782 152 D N -1.289 119.020 120.400 -0.151 0.000 2.123 152 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 152 D C 1.573 177.825 176.300 -0.080 0.000 0.992 152 D CA 1.240 55.202 54.000 -0.062 0.000 0.833 152 D CB -0.519 40.055 40.800 -0.376 0.000 0.954 152 D HN 0.194 nan 8.370 nan 0.000 0.455 153 F N 0.382 120.371 119.950 0.065 0.000 2.367 153 F HA 0.061 4.588 4.527 0.000 0.000 0.298 153 F C 2.502 178.393 175.800 0.151 0.000 1.094 153 F CA 0.455 58.508 58.000 0.088 0.000 1.409 153 F CB -0.516 38.482 39.000 -0.003 0.000 1.064 153 F HN -0.115 nan 8.300 nan 0.000 0.528 154 M N -0.792 118.944 119.600 0.228 0.000 2.099 154 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 154 M C 2.271 178.619 176.300 0.081 0.000 1.067 154 M CA 1.356 56.738 55.300 0.136 0.000 1.124 154 M CB -0.622 32.020 32.600 0.071 0.000 1.353 154 M HN 0.193 nan 8.290 nan 0.000 0.410 155 L N -0.272 120.972 121.223 0.035 0.000 2.012 155 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 155 L C 2.380 179.310 176.870 0.098 0.000 1.073 155 L CA 1.949 56.739 54.840 -0.083 0.000 0.748 155 L CB -1.031 40.886 42.059 -0.238 0.000 0.891 155 L HN 0.283 nan 8.230 nan 0.000 0.431 156 Y N 0.563 120.980 120.300 0.196 0.000 2.114 156 Y HA -0.340 4.210 4.550 -0.000 0.000 0.282 156 Y C 2.425 178.412 175.900 0.146 0.000 1.165 156 Y CA 2.272 60.489 58.100 0.196 0.000 1.148 156 Y CB -0.666 37.890 38.460 0.160 0.000 0.972 156 Y HN 0.552 nan 8.280 nan 0.000 0.504 157 D N -0.307 120.170 120.400 0.128 0.000 2.104 157 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 157 D C 2.190 178.483 176.300 -0.011 0.000 0.994 157 D CA 1.729 55.761 54.000 0.054 0.000 0.830 157 D CB -0.407 40.483 40.800 0.149 0.000 0.959 157 D HN 0.433 nan 8.370 nan 0.000 0.452 158 A N 0.004 122.820 122.820 -0.008 0.000 1.933 158 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 158 A C 2.396 179.966 177.584 -0.025 0.000 1.175 158 A CA 1.120 53.149 52.037 -0.014 0.000 0.628 158 A CB -0.800 18.158 19.000 -0.069 0.000 0.814 158 A HN 0.391 nan 8.150 nan 0.000 0.444 159 L N -0.711 120.463 121.223 -0.082 0.000 2.109 159 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 159 L C 2.397 179.218 176.870 -0.082 0.000 1.086 159 L CA 1.604 56.399 54.840 -0.075 0.000 0.760 159 L CB -0.587 41.435 42.059 -0.061 0.000 0.910 159 L HN 0.478 nan 8.230 nan 0.000 0.437 160 D N 0.009 120.298 120.400 -0.185 0.000 2.123 160 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 160 D C 2.056 178.421 176.300 0.109 0.000 0.992 160 D CA 1.253 55.174 54.000 -0.133 0.000 0.833 160 D CB 0.145 40.826 40.800 -0.198 0.000 0.954 160 D HN 0.024 nan 8.370 nan 0.000 0.455 161 V N 0.342 120.346 119.914 0.149 0.000 2.323 161 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 161 V C 2.687 178.981 176.094 0.333 0.000 1.041 161 V CA 1.591 64.058 62.300 0.278 0.000 1.025 161 V CB -0.392 31.537 31.823 0.176 0.000 0.656 161 V HN 0.383 nan 8.190 nan 0.000 0.451 162 V N -2.058 117.984 119.914 0.214 0.000 2.759 162 V HA -0.110 4.010 4.120 -0.000 0.000 0.256 162 V C 2.108 178.318 176.094 0.193 0.000 1.080 162 V CA 1.482 63.913 62.300 0.219 0.000 1.101 162 V CB -0.830 31.097 31.823 0.174 0.000 0.698 162 V HN 0.447 nan 8.190 nan 0.000 0.477 163 L N -1.581 119.722 121.223 0.133 0.000 2.156 163 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 163 L C 2.622 179.552 176.870 0.100 0.000 1.095 163 L CA 1.577 56.453 54.840 0.059 0.000 0.770 163 L CB -0.472 41.553 42.059 -0.056 0.000 0.914 163 L HN 0.294 nan 8.230 nan 0.000 0.439 164 Y N -1.032 119.408 120.300 0.232 0.000 2.263 164 Y HA -0.222 4.328 4.550 -0.000 0.000 0.292 164 Y C 2.560 178.698 175.900 0.396 0.000 1.130 164 Y CA 1.333 59.618 58.100 0.309 0.000 1.179 164 Y CB -0.147 38.532 38.460 0.366 0.000 0.998 164 Y HN 0.096 nan 8.280 nan 0.000 0.532 165 M N -0.812 119.118 119.600 0.550 0.000 2.200 165 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 165 M C -0.423 176.001 176.300 0.206 0.000 1.066 165 M CA 1.669 57.151 55.300 0.304 0.000 1.127 165 M CB 0.427 33.031 32.600 0.007 0.000 1.379 165 M HN 0.012 nan 8.290 nan 0.000 0.420 166 D N -1.185 119.323 120.400 0.179 0.000 2.365 166 D HA 0.251 4.891 4.640 -0.000 0.000 0.235 166 D C -2.415 173.945 176.300 0.101 0.000 1.368 166 D CA -1.597 52.476 54.000 0.122 0.000 1.001 166 D CB 1.328 42.183 40.800 0.092 0.000 1.364 166 D HN -0.096 nan 8.370 nan 0.000 0.577 167 P HA 0.020 nan 4.420 nan 0.000 0.226 167 P C 1.108 178.435 177.300 0.045 0.000 1.146 167 P CA 0.987 64.118 63.100 0.051 0.000 0.773 167 P CB 0.157 31.883 31.700 0.044 0.000 0.772 168 M N -2.120 117.512 119.600 0.053 0.000 2.333 168 M HA 0.071 4.551 4.480 -0.000 0.000 0.257 168 M C 1.430 177.769 176.300 0.065 0.000 1.078 168 M CA 0.081 55.409 55.300 0.047 0.000 1.005 168 M CB -0.202 32.418 32.600 0.033 0.000 1.444 168 M HN 0.083 nan 8.290 nan 0.000 0.496 169 C N -0.327 119.024 119.300 0.085 0.000 2.430 169 C HA 0.020 4.480 4.460 -0.000 0.000 0.288 169 C C 1.707 176.820 174.990 0.205 0.000 1.448 169 C CA 0.173 59.263 59.018 0.120 0.000 1.784 169 C CB -1.468 26.331 27.740 0.099 0.000 1.776 169 C HN 0.571 nan 8.230 nan 0.000 0.547 170 L N 0.283 121.609 121.223 0.171 0.000 2.693 170 L HA 0.181 4.521 4.340 -0.000 0.000 0.235 170 L C 1.620 178.586 176.870 0.160 0.000 1.127 170 L CA 0.145 55.134 54.840 0.247 0.000 0.914 170 L CB -0.454 41.700 42.059 0.158 0.000 1.193 170 L HN 0.120 nan 8.230 nan 0.000 0.502 171 D N 1.758 122.197 120.400 0.065 0.000 2.190 171 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 171 D C 1.958 178.192 176.300 -0.110 0.000 0.992 171 D CA 1.517 55.509 54.000 -0.013 0.000 0.854 171 D CB 0.225 41.011 40.800 -0.023 0.000 0.936 171 D HN 0.328 nan 8.370 nan 0.000 0.462 172 A N -0.874 121.783 122.820 -0.273 0.000 2.308 172 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 172 A C 0.064 177.199 177.584 -0.748 0.000 1.216 172 A CA -0.224 51.481 52.037 -0.554 0.000 0.864 172 A CB -0.055 18.484 19.000 -0.768 0.000 0.902 172 A HN 0.056 nan 8.150 nan 0.000 0.499 173 F N 0.311 120.259 119.950 -0.003 0.000 2.449 173 F HA 0.310 4.837 4.527 -0.000 0.000 0.329 173 F C -1.601 174.203 175.800 0.005 0.000 1.245 173 F CA -2.412 55.587 58.000 -0.000 0.000 1.193 173 F CB 1.153 40.155 39.000 0.004 0.000 1.425 173 F HN 0.048 nan 8.300 nan 0.000 0.544 174 P HA -0.229 nan 4.420 nan 0.000 0.216 174 P C 1.314 178.663 177.300 0.082 0.000 1.150 174 P CA 1.502 64.641 63.100 0.065 0.000 0.837 174 P CB 0.462 32.172 31.700 0.017 0.000 0.786 175 K N -0.174 120.279 120.400 0.089 0.000 2.097 175 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 175 K C 2.365 179.037 176.600 0.121 0.000 1.049 175 K CA 0.832 57.165 56.287 0.076 0.000 0.933 175 K CB -0.921 31.606 32.500 0.044 0.000 0.717 175 K HN 0.304 nan 8.250 nan 0.000 0.442 176 L N 0.480 121.784 121.223 0.136 0.000 2.156 176 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 176 L C 2.359 179.343 176.870 0.191 0.000 1.095 176 L CA 0.465 55.386 54.840 0.135 0.000 0.770 176 L CB -0.342 41.758 42.059 0.068 0.000 0.914 176 L HN -0.132 nan 8.230 nan 0.000 0.439 177 V N -0.924 119.081 119.914 0.152 0.000 2.343 177 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 177 V C 2.505 178.669 176.094 0.116 0.000 1.051 177 V CA 1.790 64.163 62.300 0.122 0.000 1.036 177 V CB -0.367 31.509 31.823 0.088 0.000 0.654 177 V HN 0.553 nan 8.190 nan 0.000 0.451 178 C N -0.689 118.676 119.300 0.108 0.000 2.450 178 C HA -0.092 4.368 4.460 -0.000 0.000 0.279 178 C C 2.542 177.588 174.990 0.095 0.000 1.335 178 C CA 0.682 59.745 59.018 0.075 0.000 1.749 178 C CB -1.182 26.586 27.740 0.046 0.000 1.963 178 C HN 0.666 nan 8.230 nan 0.000 0.501 179 F N 2.394 122.348 119.950 0.006 0.000 2.134 179 F HA -0.161 4.366 4.527 0.000 0.000 0.299 179 F C 2.399 178.246 175.800 0.079 0.000 1.097 179 F CA 2.176 60.182 58.000 0.012 0.000 1.264 179 F CB -0.412 38.596 39.000 0.013 0.000 1.001 179 F HN 0.113 nan 8.300 nan 0.000 0.479 180 K N 0.489 120.998 120.400 0.182 0.000 2.057 180 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 180 K C 2.121 178.782 176.600 0.101 0.000 1.049 180 K CA 1.609 58.009 56.287 0.189 0.000 0.931 180 K CB -0.137 32.492 32.500 0.215 0.000 0.714 180 K HN 0.245 nan 8.250 nan 0.000 0.440 181 K N 0.131 120.563 120.400 0.053 0.000 2.097 181 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 181 K C 2.316 178.890 176.600 -0.043 0.000 1.050 181 K CA 1.169 57.468 56.287 0.021 0.000 0.938 181 K CB -0.096 32.417 32.500 0.021 0.000 0.718 181 K HN 0.122 nan 8.250 nan 0.000 0.442 182 R N 0.902 121.346 120.500 -0.094 0.000 2.096 182 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 182 R C 2.082 178.296 176.300 -0.143 0.000 1.127 182 R CA 1.083 57.109 56.100 -0.123 0.000 0.968 182 R CB 0.001 30.194 30.300 -0.179 0.000 0.861 182 R HN 0.087 nan 8.270 nan 0.000 0.440 183 I N 1.109 121.509 120.570 -0.284 0.000 2.252 183 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 183 I C 1.702 177.662 176.117 -0.262 0.000 1.102 183 I CA 1.502 62.592 61.300 -0.349 0.000 1.385 183 I CB -1.002 36.635 38.000 -0.605 0.000 1.064 183 I HN 0.265 nan 8.210 nan 0.000 0.414 184 E N 0.879 120.957 120.200 -0.203 0.000 2.338 184 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 184 E C 2.041 178.604 176.600 -0.061 0.000 1.007 184 E CA 0.907 57.235 56.400 -0.120 0.000 0.849 184 E CB -0.041 29.650 29.700 -0.015 0.000 0.774 184 E HN 0.442 nan 8.360 nan 0.000 0.506 185 A N 0.850 123.640 122.820 -0.050 0.000 2.208 185 A HA 0.065 4.385 4.320 -0.000 0.000 0.209 185 A C 0.991 178.577 177.584 0.003 0.000 1.161 185 A CA -0.077 51.949 52.037 -0.018 0.000 0.782 185 A CB -0.153 18.838 19.000 -0.015 0.000 0.816 185 A HN 0.075 nan 8.150 nan 0.000 0.477 186 I N 0.923 121.495 120.570 0.002 0.000 2.517 186 I HA 0.067 4.237 4.170 -0.000 0.000 0.285 186 I C -1.436 174.712 176.117 0.052 0.000 1.106 186 I CA -1.625 59.706 61.300 0.052 0.000 1.402 186 I CB 1.169 39.218 38.000 0.081 0.000 1.399 186 I HN 0.073 nan 8.210 nan 0.000 0.535 187 P HA -0.278 nan 4.420 nan 0.000 0.218 187 P C 1.174 178.500 177.300 0.043 0.000 1.165 187 P CA 1.624 64.747 63.100 0.038 0.000 0.922 187 P CB 0.143 31.862 31.700 0.032 0.000 0.794 188 Q N -1.378 118.456 119.800 0.056 0.000 2.124 188 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 188 Q C 2.098 178.142 176.000 0.073 0.000 0.977 188 Q CA 1.298 57.132 55.803 0.051 0.000 0.850 188 Q CB -0.877 27.878 28.738 0.027 0.000 0.901 188 Q HN 0.249 nan 8.270 nan 0.000 0.429 189 I N 0.615 121.226 120.570 0.068 0.000 2.202 189 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 189 I C 1.941 178.082 176.117 0.040 0.000 1.091 189 I CA 1.649 62.977 61.300 0.046 0.000 1.368 189 I CB -1.308 36.681 38.000 -0.020 0.000 1.058 189 I HN 0.284 nan 8.210 nan 0.000 0.410 190 D N 0.971 121.376 120.400 0.009 0.000 2.123 190 D HA -0.261 4.379 4.640 -0.000 0.000 0.196 190 D C 2.274 178.573 176.300 -0.003 0.000 0.992 190 D CA 1.563 55.555 54.000 -0.013 0.000 0.833 190 D CB 0.046 40.841 40.800 -0.007 0.000 0.954 190 D HN 0.213 nan 8.370 nan 0.000 0.455 191 K N -1.266 119.154 120.400 0.033 0.000 2.026 191 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 191 K C 2.187 178.827 176.600 0.067 0.000 1.048 191 K CA 1.141 57.454 56.287 0.043 0.000 0.929 191 K CB -0.419 32.115 32.500 0.056 0.000 0.713 191 K HN 0.248 nan 8.250 nan 0.000 0.439 192 Y N 1.537 121.826 120.300 -0.019 0.000 2.181 192 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 192 Y C 1.637 177.520 175.900 -0.029 0.000 1.146 192 Y CA 1.464 59.568 58.100 0.006 0.000 1.164 192 Y CB -0.182 38.289 38.460 0.018 0.000 0.982 192 Y HN 0.025 nan 8.280 nan 0.000 0.515 193 L N -0.023 121.074 121.223 -0.210 0.000 2.362 193 L HA -0.168 4.172 4.340 -0.000 0.000 0.219 193 L C 1.791 178.420 176.870 -0.401 0.000 1.134 193 L CA 1.373 55.873 54.840 -0.568 0.000 0.807 193 L CB -0.347 41.456 42.059 -0.425 0.000 0.927 193 L HN 0.183 nan 8.230 nan 0.000 0.447 194 K N -0.797 119.492 120.400 -0.185 0.000 2.358 194 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 194 K C 1.011 177.581 176.600 -0.049 0.000 1.030 194 K CA -0.074 56.159 56.287 -0.090 0.000 1.097 194 K CB 0.589 33.060 32.500 -0.048 0.000 0.862 194 K HN 0.248 nan 8.250 nan 0.000 0.534 195 S N -0.053 115.604 115.700 -0.071 0.000 2.681 195 S HA 0.065 4.535 4.470 -0.000 0.000 0.270 195 S C 1.252 175.843 174.600 -0.015 0.000 1.209 195 S CA -0.350 57.832 58.200 -0.031 0.000 0.988 195 S CB 1.489 64.683 63.200 -0.009 0.000 1.006 195 S HN 0.135 nan 8.310 nan 0.000 0.558 196 S N -0.134 115.570 115.700 0.006 0.000 2.522 196 S HA 0.047 4.517 4.470 -0.000 0.000 0.227 196 S C 1.199 175.809 174.600 0.018 0.000 0.986 196 S CA 0.121 58.333 58.200 0.019 0.000 0.929 196 S CB -0.516 62.696 63.200 0.020 0.000 0.769 196 S HN 0.737 nan 8.310 nan 0.000 0.529 197 K N 0.075 120.479 120.400 0.006 0.000 2.228 197 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 197 K C 0.259 176.852 176.600 -0.011 0.000 1.051 197 K CA 0.202 56.517 56.287 0.047 0.000 0.960 197 K CB -0.199 32.409 32.500 0.181 0.000 0.743 197 K HN 0.479 nan 8.250 nan 0.000 0.458 198 Y N 2.208 122.285 120.300 -0.372 0.000 2.632 198 Y HA 0.005 4.555 4.550 -0.000 0.000 0.329 198 Y C -0.162 175.689 175.900 -0.081 0.000 1.174 198 Y CA -0.342 57.519 58.100 -0.399 0.000 1.469 198 Y CB 0.110 38.301 38.460 -0.448 0.000 1.242 198 Y HN -0.062 nan 8.280 nan 0.000 0.540 199 I N 7.759 128.015 120.570 -0.524 0.000 2.337 199 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 199 I C 0.841 176.499 176.117 -0.764 0.000 1.041 199 I CA -0.147 60.896 61.300 -0.428 0.000 1.199 199 I CB 1.041 38.957 38.000 -0.141 0.000 1.370 199 I HN 0.871 nan 8.210 nan 0.000 0.470 200 A N 7.486 129.865 122.820 -0.734 0.000 2.123 200 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 200 A C 0.417 178.023 177.584 0.036 0.000 1.152 200 A CA 0.565 52.357 52.037 -0.409 0.000 0.728 200 A CB 0.288 19.295 19.000 0.012 0.000 0.814 200 A HN 0.758 nan 8.150 nan 0.000 0.464 201 W N -0.189 120.962 121.300 -0.247 0.000 3.275 201 W HA 0.361 5.021 4.660 0.000 0.000 0.306 201 W C -3.210 173.171 176.519 -0.229 0.000 1.259 201 W CA -1.325 55.872 57.345 -0.247 0.000 1.194 201 W CB 1.293 30.631 29.460 -0.204 0.000 1.375 201 W HN -0.095 nan 8.180 nan 0.000 0.564 202 P HA 0.245 nan 4.420 nan 0.000 0.279 202 P C 0.591 177.183 177.300 -1.180 0.000 1.276 202 P CA -0.182 61.944 63.100 -1.622 0.000 0.801 202 P CB 1.739 32.676 31.700 -1.271 0.000 1.127 203 L N -1.660 118.721 121.223 -1.404 0.000 2.127 203 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 203 L C 1.557 178.065 176.870 -0.603 0.000 1.080 203 L CA 0.958 55.299 54.840 -0.832 0.000 0.768 203 L CB -0.624 40.923 42.059 -0.853 0.000 0.924 203 L HN 0.325 nan 8.230 nan 0.000 0.444 204 Q N -0.043 119.325 119.800 -0.720 0.000 2.699 204 Q HA 0.385 4.725 4.340 -0.000 0.000 0.240 204 Q C -0.019 175.629 176.000 -0.586 0.000 1.033 204 Q CA -0.443 55.054 55.803 -0.510 0.000 0.938 204 Q CB 0.328 28.706 28.738 -0.600 0.000 1.312 204 Q HN 0.113 nan 8.270 nan 0.000 0.507 205 G N -0.151 108.437 108.800 -0.353 0.000 2.554 205 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.238 205 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.238 205 G C 0.367 175.020 174.900 -0.412 0.000 1.259 205 G CA -0.414 44.402 45.100 -0.473 0.000 0.843 205 G HN 0.566 nan 8.290 nan 0.000 0.582 206 W N 0.158 121.294 121.300 -0.274 0.000 2.341 206 W HA -0.152 4.508 4.660 -0.000 0.000 0.283 206 W C 2.411 178.833 176.519 -0.162 0.000 1.215 206 W CA 1.310 58.524 57.345 -0.219 0.000 1.211 206 W CB -0.227 29.119 29.460 -0.190 0.000 1.131 206 W HN 0.710 nan 8.180 nan 0.000 0.552 207 Q N 0.618 120.484 119.800 0.109 0.000 2.451 207 Q HA 0.126 4.466 4.340 -0.000 0.000 0.206 207 Q C 0.829 176.848 176.000 0.033 0.000 0.947 207 Q CA 0.711 56.559 55.803 0.075 0.000 0.937 207 Q CB -1.013 27.773 28.738 0.080 0.000 1.025 207 Q HN 0.009 nan 8.270 nan 0.000 0.511 208 A N 1.277 124.030 122.820 -0.112 0.000 2.498 208 A HA 0.202 4.522 4.320 -0.000 0.000 0.239 208 A C 0.938 178.335 177.584 -0.311 0.000 1.068 208 A CA 0.264 52.038 52.037 -0.438 0.000 0.766 208 A CB 0.320 18.729 19.000 -0.985 0.000 1.003 208 A HN 0.295 nan 8.150 nan 0.000 0.497 209 T N 1.289 115.676 114.554 -0.278 0.000 2.867 209 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 209 T C 0.100 174.633 174.700 -0.278 0.000 1.057 209 T CA 1.567 63.559 62.100 -0.179 0.000 1.136 209 T CB -0.322 68.497 68.868 -0.082 0.000 0.874 209 T HN 0.526 nan 8.240 nan 0.000 0.466 210 F N 0.185 119.729 119.950 -0.678 0.000 2.507 210 F HA 0.568 5.095 4.527 0.000 0.000 0.325 210 F C 0.777 176.232 175.800 -0.575 0.000 1.116 210 F CA -0.658 56.890 58.000 -0.754 0.000 0.930 210 F CB 1.343 39.418 39.000 -1.542 0.000 1.146 210 F HN 0.175 nan 8.300 nan 0.000 0.447 211 G N 3.140 111.062 108.800 -1.463 0.000 2.148 211 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.254 211 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.254 211 G C 0.280 174.498 174.900 -1.137 0.000 0.981 211 G CA 0.141 44.339 45.100 -1.503 0.000 0.670 211 G HN 1.343 nan 8.290 nan 0.000 0.528 212 G N -1.494 106.945 108.800 -0.602 0.000 2.795 212 G HA2 0.952 4.912 3.960 -0.000 0.000 0.267 212 G HA3 0.952 4.912 3.960 -0.000 0.000 0.267 212 G C 0.753 175.665 174.900 0.020 0.000 1.362 212 G CA 0.611 45.479 45.100 -0.388 0.000 1.048 212 G HN 2.023 nan 8.290 nan 0.000 0.547 213 G N -0.980 107.885 108.800 0.108 0.000 2.757 213 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.638 213 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.638 213 G C -0.051 175.071 174.900 0.369 0.000 1.344 213 G CA 0.334 45.578 45.100 0.241 0.000 0.855 213 G HN 0.622 nan 8.290 nan 0.000 0.537 214 D N 0.074 120.604 120.400 0.217 0.000 2.350 214 D HA 0.223 4.863 4.640 -0.000 0.000 0.213 214 D C 0.725 176.863 176.300 -0.270 0.000 1.031 214 D CA 0.953 54.984 54.000 0.051 0.000 0.861 214 D CB 0.147 40.864 40.800 -0.140 0.000 0.926 214 D HN 0.450 nan 8.370 nan 0.000 0.520 215 H N -0.997 118.108 119.070 0.058 0.000 2.894 215 H HA 0.301 4.857 4.556 0.000 0.000 0.367 215 H C -2.214 172.556 175.328 -0.930 0.000 1.144 215 H CA -1.775 54.066 56.048 -0.345 0.000 1.180 215 H CB 1.261 30.905 29.762 -0.196 0.000 1.758 215 H HN -0.180 nan 8.280 nan 0.000 0.541 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 62.048 63.100 -1.753 0.000 0.800 216 P CB 0.000 31.113 31.700 -0.978 0.000 0.726