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 1yrq_1_G DATA FIRST_RESID 3 DATA SEQUENCE AKHRPSVVWL HNAECTGCTE AAIRTIKPYI DALILDTISL DYQETIMAAA DATA SEQUENCE GEAAEAALHQ ALEGKDGYYL VVEGGLPTID GGQWGMVAGH PMIETTKKAA DATA SEQUENCE AKAKGIICIG TCSAYGGVQK AKPNPSQAKG VSEALGVKTI NIPGCPPNPI DATA SEQUENCE NFVGAVVHVL TKGIPDLDSN GRPKLFYGEL VHDNCPRLPH FEASEFAPSF DATA SEQUENCE DSEEAKKGFC LYELGCKGPV TYNNCPKVLF NQVNWPVQAG HPCLGCSEPD DATA SEQUENCE FWDTMTPFYE QG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.616 177.584 0.054 0.000 1.274 3 A CA 0.000 52.060 52.037 0.038 0.000 0.836 3 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 K N 3.147 123.576 120.400 0.049 0.000 2.368 4 K HA 0.155 4.475 4.320 -0.000 0.000 0.282 4 K C 0.048 176.699 176.600 0.085 0.000 1.035 4 K CA -0.351 55.976 56.287 0.067 0.000 0.973 4 K CB 0.285 32.813 32.500 0.047 0.000 0.957 4 K HN 0.897 nan 8.250 nan 0.000 0.474 5 H N 4.963 124.051 119.070 0.031 0.000 2.848 5 H HA 0.087 4.643 4.556 -0.000 0.000 0.341 5 H C -0.763 174.591 175.328 0.043 0.000 1.060 5 H CA 0.374 56.445 56.048 0.039 0.000 1.444 5 H CB 0.572 30.359 29.762 0.042 0.000 1.446 5 H HN 0.573 nan 8.280 nan 0.000 0.583 6 R N 5.361 125.499 120.500 -0.604 0.000 2.407 6 R HA 0.273 4.613 4.340 -0.000 0.000 0.303 6 R C -2.440 173.556 176.300 -0.506 0.000 0.981 6 R CA -1.922 53.947 56.100 -0.385 0.000 0.905 6 R CB 1.021 31.205 30.300 -0.192 0.000 1.099 6 R HN 0.549 nan 8.270 nan 0.000 0.459 7 P HA -0.095 nan 4.420 nan 0.000 0.262 7 P C -0.433 176.932 177.300 0.108 0.000 1.182 7 P CA 0.338 63.495 63.100 0.094 0.000 0.761 7 P CB 0.707 32.461 31.700 0.090 0.000 0.795 8 S N 2.932 118.771 115.700 0.231 0.000 2.548 8 S HA 0.341 4.811 4.470 -0.000 0.000 0.277 8 S C -0.414 174.365 174.600 0.299 0.000 1.315 8 S CA -0.437 57.902 58.200 0.232 0.000 1.050 8 S CB -0.043 63.317 63.200 0.267 0.000 0.918 8 S HN 0.148 nan 8.310 nan 0.000 0.497 9 V N 5.721 125.786 119.914 0.252 0.000 2.531 9 V HA 0.456 4.576 4.120 -0.000 0.000 0.301 9 V C -0.559 175.709 176.094 0.291 0.000 1.034 9 V CA -0.759 61.715 62.300 0.289 0.000 0.865 9 V CB 1.875 33.848 31.823 0.250 0.000 0.995 9 V HN 0.758 nan 8.190 nan 0.000 0.424 10 V N 4.326 124.419 119.914 0.298 0.000 2.370 10 V HA 0.416 4.536 4.120 -0.000 0.000 0.283 10 V C -0.735 175.557 176.094 0.330 0.000 1.023 10 V CA -0.533 61.926 62.300 0.266 0.000 0.857 10 V CB 1.759 33.624 31.823 0.068 0.000 0.985 10 V HN 0.876 nan 8.190 nan 0.000 0.443 11 W N 7.198 128.633 121.300 0.225 0.000 2.361 11 W HA 0.628 5.288 4.660 -0.000 0.000 0.314 11 W C -1.402 175.241 176.519 0.206 0.000 1.041 11 W CA -1.101 56.338 57.345 0.156 0.000 1.241 11 W CB 1.406 30.933 29.460 0.112 0.000 1.279 11 W HN 0.405 nan 8.180 nan 0.000 0.436 12 L N 5.691 127.124 121.223 0.351 0.000 2.325 12 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 12 L C -0.576 176.429 176.870 0.225 0.000 1.023 12 L CA -0.982 54.062 54.840 0.339 0.000 0.811 12 L CB 1.652 43.818 42.059 0.179 0.000 1.249 12 L HN 0.278 nan 8.230 nan 0.000 0.431 13 H N 1.349 120.604 119.070 0.309 0.000 2.551 13 H HA 0.393 4.949 4.556 -0.000 0.000 0.321 13 H C -0.610 174.812 175.328 0.157 0.000 1.028 13 H CA -0.364 55.821 56.048 0.229 0.000 1.215 13 H CB 1.193 31.059 29.762 0.174 0.000 1.414 13 H HN 0.581 nan 8.280 nan 0.000 0.480 14 N N 1.115 119.943 118.700 0.213 0.000 2.123 14 N HA 0.461 5.200 4.740 -0.000 0.000 0.202 14 N C -0.305 175.287 175.510 0.137 0.000 1.383 14 N CA -0.721 52.421 53.050 0.153 0.000 0.990 14 N CB 0.410 38.960 38.487 0.106 0.000 1.258 14 N HN 0.489 nan 8.380 nan 0.000 0.335 15 A N 0.832 123.715 122.820 0.106 0.000 2.544 15 A HA 0.351 4.671 4.320 -0.000 0.000 0.301 15 A C -0.865 176.775 177.584 0.094 0.000 1.368 15 A CA 0.237 52.329 52.037 0.092 0.000 1.045 15 A CB -1.057 17.988 19.000 0.075 0.000 1.129 15 A HN 0.544 nan 8.150 nan 0.000 0.540 16 E N 0.111 120.376 120.200 0.107 0.000 2.445 16 E HA 0.448 4.798 4.350 -0.000 0.000 0.279 16 E C 0.005 176.666 176.600 0.101 0.000 1.018 16 E CA -0.310 56.161 56.400 0.119 0.000 0.816 16 E CB 0.162 29.962 29.700 0.166 0.000 1.356 16 E HN 0.462 nan 8.360 nan 0.000 0.462 17 C N -1.452 117.907 119.300 0.099 0.000 2.906 17 C HA 0.429 4.889 4.460 -0.000 0.000 0.274 17 C C 0.722 175.760 174.990 0.081 0.000 1.257 17 C CA 0.256 59.318 59.018 0.074 0.000 1.695 17 C CB -1.445 26.334 27.740 0.064 0.000 1.958 17 C HN 0.817 nan 8.230 nan 0.000 0.619 18 T N 0.225 114.856 114.554 0.128 0.000 6.386 18 T HA -0.192 4.158 4.350 -0.000 0.000 0.278 18 T C 1.268 176.030 174.700 0.102 0.000 2.163 18 T CA 1.335 63.520 62.100 0.141 0.000 3.541 18 T CB -1.888 67.020 68.868 0.065 0.000 1.383 18 T HN 0.877 nan 8.240 nan 0.000 1.186 19 G N -0.488 108.368 108.800 0.093 0.000 2.471 19 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 19 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 19 G C 1.629 176.577 174.900 0.081 0.000 1.125 19 G CA 1.251 46.396 45.100 0.075 0.000 0.775 19 G HN 0.704 nan 8.290 nan 0.000 0.548 20 C N -0.080 119.282 119.300 0.103 0.000 2.464 20 C HA 0.090 4.550 4.460 -0.000 0.000 0.278 20 C C 3.133 178.191 174.990 0.113 0.000 1.375 20 C CA 1.217 60.285 59.018 0.083 0.000 1.761 20 C CB -0.665 27.113 27.740 0.065 0.000 1.944 20 C HN 0.414 nan 8.230 nan 0.000 0.509 21 T N 0.548 115.194 114.554 0.154 0.000 2.732 21 T HA -0.114 4.236 4.350 -0.000 0.000 0.261 21 T C 1.840 176.542 174.700 0.004 0.000 1.040 21 T CA 1.187 63.319 62.100 0.053 0.000 1.145 21 T CB -0.218 68.641 68.868 -0.015 0.000 0.866 21 T HN 0.516 nan 8.240 nan 0.000 0.427 22 E N 1.336 121.549 120.200 0.021 0.000 2.070 22 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 22 E C 2.528 179.153 176.600 0.043 0.000 1.004 22 E CA 1.293 57.705 56.400 0.019 0.000 0.805 22 E CB -0.521 29.192 29.700 0.022 0.000 0.744 22 E HN 0.489 nan 8.360 nan 0.000 0.451 23 A N 1.612 124.466 122.820 0.057 0.000 1.908 23 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 23 A C 2.471 180.109 177.584 0.089 0.000 1.181 23 A CA 2.399 54.484 52.037 0.080 0.000 0.627 23 A CB -0.697 18.354 19.000 0.086 0.000 0.818 23 A HN 0.294 nan 8.150 nan 0.000 0.445 24 A N 0.605 123.471 122.820 0.077 0.000 1.908 24 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 24 A C 2.012 179.687 177.584 0.152 0.000 1.181 24 A CA 1.611 53.737 52.037 0.148 0.000 0.627 24 A CB -0.836 18.288 19.000 0.207 0.000 0.818 24 A HN 1.112 nan 8.150 nan 0.000 0.445 25 I N -4.161 116.461 120.570 0.086 0.000 3.646 25 I HA 0.084 4.254 4.170 -0.000 0.000 0.301 25 I C 1.110 177.277 176.117 0.083 0.000 1.276 25 I CA 0.225 61.571 61.300 0.077 0.000 1.254 25 I CB -0.035 37.986 38.000 0.034 0.000 1.020 25 I HN -0.018 nan 8.210 nan 0.000 0.473 26 R N 1.087 121.635 120.500 0.079 0.000 2.320 26 R HA 0.163 4.503 4.340 -0.000 0.000 0.211 26 R C 0.780 177.087 176.300 0.013 0.000 0.931 26 R CA 0.067 56.206 56.100 0.066 0.000 1.071 26 R CB -0.798 29.550 30.300 0.080 0.000 1.025 26 R HN 0.333 nan 8.270 nan 0.000 0.495 27 T N 1.376 115.932 114.554 0.003 0.000 2.888 27 T HA 0.194 4.544 4.350 -0.000 0.000 0.301 27 T C 1.465 175.975 174.700 -0.318 0.000 1.001 27 T CA -0.191 61.859 62.100 -0.084 0.000 1.147 27 T CB 0.441 69.302 68.868 -0.010 0.000 0.931 27 T HN 0.372 nan 8.240 nan 0.000 0.541 28 I N 1.703 122.002 120.570 -0.451 0.000 4.139 28 I HA 0.520 4.690 4.170 -0.000 0.000 0.335 28 I C 0.693 176.453 176.117 -0.596 0.000 1.327 28 I CA -0.208 60.507 61.300 -0.974 0.000 1.112 28 I CB 0.264 37.870 38.000 -0.657 0.000 1.058 28 I HN 0.380 nan 8.210 nan 0.000 0.396 29 K N 3.846 124.073 120.400 -0.288 0.000 2.753 29 K HA 0.472 4.792 4.320 -0.000 0.000 0.185 29 K C -2.722 173.826 176.600 -0.087 0.000 1.071 29 K CA -1.443 54.760 56.287 -0.141 0.000 0.999 29 K CB 1.249 33.691 32.500 -0.097 0.000 1.244 29 K HN 0.120 nan 8.250 nan 0.000 0.594 30 P HA 0.275 nan 4.420 nan 0.000 0.304 30 P C -0.699 176.550 177.300 -0.085 0.000 1.310 30 P CA -0.558 62.515 63.100 -0.045 0.000 0.796 30 P CB 0.699 32.418 31.700 0.032 0.000 1.297 31 Y N -0.662 119.652 120.300 0.022 0.000 2.357 31 Y HA 0.023 4.573 4.550 -0.000 0.000 0.340 31 Y C 2.097 178.018 175.900 0.034 0.000 1.260 31 Y CA 0.006 58.122 58.100 0.028 0.000 1.425 31 Y CB 0.143 38.616 38.460 0.021 0.000 1.326 31 Y HN 0.173 nan 8.280 nan 0.000 0.580 32 I N 1.798 122.490 120.570 0.203 0.000 2.264 32 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 32 I C 1.976 178.160 176.117 0.111 0.000 1.111 32 I CA 1.802 63.183 61.300 0.135 0.000 1.382 32 I CB -0.559 37.510 38.000 0.114 0.000 1.060 32 I HN 0.831 nan 8.210 nan 0.000 0.418 33 D N 0.782 121.249 120.400 0.113 0.000 2.097 33 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 33 D C 2.071 178.411 176.300 0.068 0.000 0.984 33 D CA 1.449 55.491 54.000 0.070 0.000 0.826 33 D CB -0.998 39.828 40.800 0.043 0.000 0.973 33 D HN 0.397 nan 8.370 nan 0.000 0.460 34 A N 0.619 123.493 122.820 0.091 0.000 1.940 34 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 34 A C 2.304 179.923 177.584 0.057 0.000 1.176 34 A CA 1.477 53.558 52.037 0.073 0.000 0.631 34 A CB -0.885 18.173 19.000 0.098 0.000 0.814 34 A HN 0.280 nan 8.150 nan 0.000 0.446 35 L N 0.397 121.660 121.223 0.067 0.000 1.994 35 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 35 L C 2.291 179.190 176.870 0.049 0.000 1.071 35 L CA 2.293 57.165 54.840 0.053 0.000 0.745 35 L CB -0.388 41.713 42.059 0.070 0.000 0.892 35 L HN 0.593 nan 8.230 nan 0.000 0.431 36 I N -4.016 116.589 120.570 0.059 0.000 3.251 36 I HA -0.078 4.092 4.170 -0.000 0.000 0.277 36 I C 1.772 177.909 176.117 0.033 0.000 1.268 36 I CA 0.846 62.177 61.300 0.053 0.000 1.449 36 I CB -0.238 37.797 38.000 0.058 0.000 1.083 36 I HN 0.186 nan 8.210 nan 0.000 0.464 37 L N 0.476 121.717 121.223 0.029 0.000 2.253 37 L HA 0.135 4.475 4.340 -0.000 0.000 0.205 37 L C 1.525 178.402 176.870 0.012 0.000 1.078 37 L CA 0.722 55.574 54.840 0.020 0.000 0.805 37 L CB -0.187 41.885 42.059 0.021 0.000 0.963 37 L HN 0.215 nan 8.230 nan 0.000 0.459 38 D N -2.004 118.404 120.400 0.014 0.000 2.482 38 D HA 0.025 4.664 4.640 -0.000 0.000 0.251 38 D C 1.849 178.148 176.300 -0.001 0.000 1.073 38 D CA 0.737 54.742 54.000 0.008 0.000 0.892 38 D CB 0.553 41.362 40.800 0.015 0.000 1.202 38 D HN 0.036 nan 8.370 nan 0.000 0.496 39 T N 1.034 115.589 114.554 0.000 0.000 3.004 39 T HA 0.233 4.583 4.350 -0.000 0.000 0.243 39 T C 1.322 176.008 174.700 -0.023 0.000 1.020 39 T CA 0.257 62.350 62.100 -0.012 0.000 1.145 39 T CB 0.686 69.547 68.868 -0.011 0.000 0.876 39 T HN 0.170 nan 8.240 nan 0.000 0.449 40 I N -1.996 118.569 120.570 -0.009 0.000 3.445 40 I HA 0.783 4.953 4.170 -0.000 0.000 0.303 40 I C -0.759 175.358 176.117 0.000 0.000 1.129 40 I CA -1.142 60.154 61.300 -0.007 0.000 0.989 40 I CB 2.265 40.276 38.000 0.019 0.000 1.314 40 I HN -0.162 nan 8.210 nan 0.000 0.488 41 S N 2.259 117.970 115.700 0.018 0.000 2.399 41 S HA 0.395 4.865 4.470 -0.000 0.000 0.215 41 S C -0.809 173.848 174.600 0.095 0.000 1.456 41 S CA -0.527 57.691 58.200 0.031 0.000 1.199 41 S CB 0.163 63.353 63.200 -0.017 0.000 1.063 41 S HN 0.512 nan 8.310 nan 0.000 0.476 42 L N 4.655 125.944 121.223 0.111 0.000 2.600 42 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 42 L C 0.311 177.263 176.870 0.137 0.000 1.139 42 L CA 0.860 55.794 54.840 0.156 0.000 0.933 42 L CB 0.190 42.337 42.059 0.145 0.000 1.266 42 L HN 0.535 nan 8.230 nan 0.000 0.471 43 D N 3.990 124.493 120.400 0.171 0.000 2.369 43 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 43 D C -0.846 175.597 176.300 0.238 0.000 1.077 43 D CA 0.617 54.713 54.000 0.160 0.000 0.842 43 D CB 0.207 41.087 40.800 0.133 0.000 0.947 43 D HN 0.472 nan 8.370 nan 0.000 0.509 44 Y N 0.856 121.214 120.300 0.097 0.000 2.299 44 Y HA 0.276 4.826 4.550 -0.000 0.000 0.318 44 Y C -1.632 174.358 175.900 0.149 0.000 1.205 44 Y CA -0.564 57.595 58.100 0.097 0.000 1.106 44 Y CB 1.267 39.773 38.460 0.076 0.000 1.246 44 Y HN -0.354 nan 8.280 nan 0.000 0.415 45 Q N 5.422 125.040 119.800 -0.302 0.000 2.759 45 Q HA 0.176 4.516 4.340 -0.000 0.000 0.225 45 Q C -0.088 175.692 176.000 -0.366 0.000 0.823 45 Q CA -0.132 55.528 55.803 -0.239 0.000 0.828 45 Q CB 1.539 30.149 28.738 -0.212 0.000 1.425 45 Q HN 1.059 nan 8.270 nan 0.000 0.449 46 E N 0.072 120.031 120.200 -0.402 0.000 2.219 46 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 46 E C 0.899 177.287 176.600 -0.353 0.000 0.998 46 E CA 1.954 58.113 56.400 -0.402 0.000 0.818 46 E CB 0.463 29.976 29.700 -0.313 0.000 0.741 46 E HN 0.525 nan 8.360 nan 0.000 0.477 47 T N 0.739 115.055 114.554 -0.397 0.000 2.857 47 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 47 T C 1.935 176.502 174.700 -0.221 0.000 1.048 47 T CA 1.290 63.196 62.100 -0.322 0.000 1.139 47 T CB -0.036 68.637 68.868 -0.325 0.000 0.874 47 T HN 0.357 nan 8.240 nan 0.000 0.455 48 I N -1.423 119.020 120.570 -0.213 0.000 4.327 48 I HA 0.409 4.579 4.170 -0.000 0.000 0.331 48 I C 0.615 176.655 176.117 -0.128 0.000 1.348 48 I CA -0.653 60.556 61.300 -0.151 0.000 1.152 48 I CB -0.179 37.739 38.000 -0.136 0.000 1.151 48 I HN 0.085 nan 8.210 nan 0.000 0.410 49 M N 1.194 120.698 119.600 -0.158 0.000 2.249 49 M HA 0.470 4.950 4.480 -0.000 0.000 0.340 49 M C 1.171 177.417 176.300 -0.089 0.000 1.166 49 M CA 0.712 55.937 55.300 -0.125 0.000 1.115 49 M CB 1.197 33.692 32.600 -0.174 0.000 1.606 49 M HN 0.097 nan 8.290 nan 0.000 0.448 50 A N 3.620 126.407 122.820 -0.054 0.000 1.897 50 A HA 0.289 4.608 4.320 -0.000 0.000 0.215 50 A C 1.345 178.911 177.584 -0.029 0.000 1.181 50 A CA 1.197 53.212 52.037 -0.037 0.000 0.620 50 A CB -0.823 18.165 19.000 -0.020 0.000 0.821 50 A HN 1.038 nan 8.150 nan 0.000 0.443 51 A N -0.833 121.976 122.820 -0.018 0.000 2.406 51 A HA 0.602 4.922 4.320 -0.000 0.000 0.243 51 A C 0.350 177.929 177.584 -0.008 0.000 1.082 51 A CA 0.353 52.390 52.037 0.000 0.000 0.786 51 A CB 0.005 19.022 19.000 0.028 0.000 1.029 51 A HN 1.561 nan 8.150 nan 0.000 0.495 52 A N -0.131 122.693 122.820 0.007 0.000 2.530 52 A HA 0.868 5.188 4.320 -0.000 0.000 0.288 52 A C 0.909 178.512 177.584 0.032 0.000 1.172 52 A CA 0.260 52.301 52.037 0.008 0.000 0.733 52 A CB 0.312 19.308 19.000 -0.008 0.000 1.320 52 A HN 2.806 nan 8.150 nan 0.000 0.419 53 G N 0.195 109.017 108.800 0.037 0.000 2.652 53 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.318 53 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.318 53 G C 0.776 175.716 174.900 0.066 0.000 1.295 53 G CA 1.018 46.144 45.100 0.044 0.000 0.999 53 G HN 0.939 nan 8.290 nan 0.000 0.548 54 E N 0.592 120.823 120.200 0.052 0.000 2.160 54 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 54 E C 2.938 179.581 176.600 0.071 0.000 0.991 54 E CA 1.243 57.678 56.400 0.058 0.000 0.810 54 E CB -0.257 29.464 29.700 0.036 0.000 0.742 54 E HN 0.650 nan 8.360 nan 0.000 0.466 55 A N 1.309 124.167 122.820 0.063 0.000 1.929 55 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 55 A C 2.346 179.990 177.584 0.100 0.000 1.176 55 A CA 1.318 53.395 52.037 0.067 0.000 0.628 55 A CB -0.303 18.724 19.000 0.046 0.000 0.816 55 A HN 0.270 nan 8.150 nan 0.000 0.444 56 A N -0.292 122.598 122.820 0.116 0.000 1.929 56 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 56 A C 1.981 179.740 177.584 0.292 0.000 1.176 56 A CA 1.612 53.760 52.037 0.185 0.000 0.628 56 A CB -0.417 18.667 19.000 0.140 0.000 0.816 56 A HN 0.649 nan 8.150 nan 0.000 0.444 57 E N -0.058 120.278 120.200 0.227 0.000 2.152 57 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 57 E C 1.988 178.751 176.600 0.272 0.000 0.983 57 E CA 0.833 57.377 56.400 0.241 0.000 0.818 57 E CB -0.200 29.632 29.700 0.220 0.000 0.758 57 E HN 0.524 nan 8.360 nan 0.000 0.467 58 A N 1.125 124.055 122.820 0.184 0.000 1.929 58 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 58 A C 2.383 180.054 177.584 0.145 0.000 1.176 58 A CA 1.382 53.507 52.037 0.147 0.000 0.628 58 A CB -0.628 18.422 19.000 0.084 0.000 0.816 58 A HN 0.391 nan 8.150 nan 0.000 0.444 59 A N -0.434 122.476 122.820 0.150 0.000 1.978 59 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 59 A C 2.107 179.758 177.584 0.111 0.000 1.170 59 A CA 1.730 53.857 52.037 0.150 0.000 0.636 59 A CB -0.500 18.619 19.000 0.199 0.000 0.810 59 A HN 0.740 nan 8.150 nan 0.000 0.448 60 L N -1.411 119.829 121.223 0.028 0.000 2.131 60 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 60 L C 2.075 178.759 176.870 -0.311 0.000 1.087 60 L CA 2.149 56.794 54.840 -0.324 0.000 0.767 60 L CB -0.632 40.970 42.059 -0.762 0.000 0.917 60 L HN 0.477 nan 8.230 nan 0.000 0.441 61 H N -1.140 117.860 119.070 -0.118 0.000 2.470 61 H HA 0.008 4.564 4.556 -0.000 0.000 0.289 61 H C 2.130 177.417 175.328 -0.068 0.000 1.033 61 H CA 1.329 57.320 56.048 -0.095 0.000 1.331 61 H CB 0.134 29.863 29.762 -0.055 0.000 1.414 61 H HN 0.480 nan 8.280 nan 0.000 0.545 62 Q N -0.263 119.573 119.800 0.060 0.000 2.123 62 Q HA -0.022 4.318 4.340 -0.000 0.000 0.199 62 Q C 2.420 178.421 176.000 0.002 0.000 0.966 62 Q CA 0.993 56.820 55.803 0.041 0.000 0.845 62 Q CB 0.108 28.880 28.738 0.056 0.000 0.907 62 Q HN 0.503 nan 8.270 nan 0.000 0.439 63 A N 0.592 123.381 122.820 -0.051 0.000 1.929 63 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 63 A C 1.973 179.408 177.584 -0.248 0.000 1.176 63 A CA 0.746 52.725 52.037 -0.097 0.000 0.628 63 A CB -0.415 18.524 19.000 -0.101 0.000 0.816 63 A HN 0.258 nan 8.150 nan 0.000 0.444 64 L N -0.455 120.559 121.223 -0.348 0.000 2.217 64 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 64 L C 1.447 178.275 176.870 -0.069 0.000 1.107 64 L CA 0.778 55.360 54.840 -0.430 0.000 0.783 64 L CB -0.229 41.610 42.059 -0.366 0.000 0.919 64 L HN 0.310 nan 8.230 nan 0.000 0.442 65 E N 0.567 120.755 120.200 -0.020 0.000 2.419 65 E HA 0.141 4.491 4.350 -0.000 0.000 0.190 65 E C 0.797 177.431 176.600 0.058 0.000 1.040 65 E CA -0.042 56.383 56.400 0.042 0.000 0.900 65 E CB 0.262 29.987 29.700 0.042 0.000 1.054 65 E HN 0.245 nan 8.360 nan 0.000 0.462 66 G N 1.341 110.185 108.800 0.074 0.000 2.380 66 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.242 66 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.242 66 G C 0.834 175.786 174.900 0.087 0.000 1.298 66 G CA -0.287 44.868 45.100 0.092 0.000 0.878 66 G HN -0.068 nan 8.290 nan 0.000 0.542 67 K N 0.731 121.163 120.400 0.052 0.000 2.209 67 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 67 K C 1.606 178.211 176.600 0.008 0.000 1.048 67 K CA 1.179 57.480 56.287 0.023 0.000 0.940 67 K CB 0.263 32.765 32.500 0.003 0.000 0.729 67 K HN 0.523 nan 8.250 nan 0.000 0.451 68 D N -0.399 120.008 120.400 0.012 0.000 2.349 68 D HA 0.132 4.772 4.640 -0.000 0.000 0.214 68 D C 0.742 177.074 176.300 0.052 0.000 1.063 68 D CA 0.730 54.722 54.000 -0.014 0.000 0.847 68 D CB 0.496 41.213 40.800 -0.139 0.000 0.933 68 D HN 0.240 nan 8.370 nan 0.000 0.513 69 G N 1.342 110.196 108.800 0.091 0.000 2.681 69 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 69 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 69 G C -0.843 174.190 174.900 0.222 0.000 1.353 69 G CA -0.317 44.829 45.100 0.076 0.000 0.872 69 G HN 0.317 nan 8.290 nan 0.000 0.557 70 Y N -3.644 116.629 120.300 -0.044 0.000 2.662 70 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 70 Y C -1.161 174.678 175.900 -0.102 0.000 1.185 70 Y CA -2.032 56.079 58.100 0.018 0.000 1.074 70 Y CB 0.422 38.913 38.460 0.052 0.000 1.330 70 Y HN 0.854 nan 8.280 nan 0.000 0.458 71 Y N 2.304 122.694 120.300 0.150 0.000 2.361 71 Y HA 0.617 5.167 4.550 -0.000 0.000 0.332 71 Y C -0.598 175.407 175.900 0.175 0.000 1.101 71 Y CA -0.891 57.247 58.100 0.065 0.000 1.137 71 Y CB 1.910 40.395 38.460 0.043 0.000 1.207 71 Y HN 0.689 nan 8.280 nan 0.000 0.463 72 L N 3.708 125.067 121.223 0.227 0.000 2.305 72 L HA 0.656 4.996 4.340 -0.000 0.000 0.284 72 L C -1.268 175.642 176.870 0.066 0.000 1.013 72 L CA -0.623 54.327 54.840 0.185 0.000 0.819 72 L CB 1.063 43.212 42.059 0.150 0.000 1.227 72 L HN 0.400 nan 8.230 nan 0.000 0.417 73 V N 5.855 125.758 119.914 -0.019 0.000 2.435 73 V HA 0.565 4.685 4.120 -0.000 0.000 0.290 73 V C -0.369 175.528 176.094 -0.330 0.000 1.030 73 V CA -0.659 61.490 62.300 -0.252 0.000 0.881 73 V CB 1.729 33.203 31.823 -0.581 0.000 0.983 73 V HN 0.517 nan 8.190 nan 0.000 0.445 74 V N 4.210 123.955 119.914 -0.281 0.000 2.448 74 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 74 V C -0.232 175.729 176.094 -0.221 0.000 1.025 74 V CA -0.611 61.571 62.300 -0.198 0.000 0.859 74 V CB 1.751 33.522 31.823 -0.087 0.000 0.988 74 V HN 0.962 nan 8.190 nan 0.000 0.431 75 E N 2.909 123.013 120.200 -0.160 0.000 2.199 75 E HA 0.654 5.004 4.350 -0.000 0.000 0.269 75 E C 0.048 176.664 176.600 0.027 0.000 0.899 75 E CA 0.202 56.562 56.400 -0.066 0.000 0.772 75 E CB 1.908 31.608 29.700 0.000 0.000 1.155 75 E HN 1.196 nan 8.360 nan 0.000 0.408 76 G N 1.756 110.586 108.800 0.049 0.000 2.716 76 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.686 76 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.686 76 G C 0.153 175.085 174.900 0.054 0.000 1.337 76 G CA -0.613 44.532 45.100 0.075 0.000 0.829 76 G HN 0.780 nan 8.290 nan 0.000 0.599 77 G N -0.913 107.924 108.800 0.060 0.000 2.588 77 G HA2 0.660 4.620 3.960 -0.000 0.000 0.281 77 G HA3 0.660 4.620 3.960 -0.000 0.000 0.281 77 G C 0.029 174.958 174.900 0.048 0.000 1.236 77 G CA -0.890 44.239 45.100 0.048 0.000 0.969 77 G HN 1.065 nan 8.290 nan 0.000 0.504 78 L N 1.663 122.908 121.223 0.036 0.000 2.298 78 L HA 0.345 4.685 4.340 -0.000 0.000 0.284 78 L C -2.126 174.758 176.870 0.023 0.000 1.013 78 L CA -1.889 52.971 54.840 0.035 0.000 0.824 78 L CB 2.556 44.630 42.059 0.024 0.000 1.221 78 L HN 0.333 nan 8.230 nan 0.000 0.418 79 P HA 0.152 nan 4.420 nan 0.000 0.287 79 P C 0.280 177.559 177.300 -0.035 0.000 1.307 79 P CA -0.342 62.764 63.100 0.011 0.000 0.777 79 P CB 1.348 33.097 31.700 0.081 0.000 0.883 80 T N 0.592 115.090 114.554 -0.094 0.000 3.001 80 T HA 0.164 4.514 4.350 -0.000 0.000 0.251 80 T C 1.049 175.637 174.700 -0.187 0.000 1.040 80 T CA -0.152 61.886 62.100 -0.104 0.000 0.985 80 T CB -0.143 68.679 68.868 -0.076 0.000 1.011 80 T HN 0.263 nan 8.240 nan 0.000 0.509 81 I N 2.591 122.959 120.570 -0.338 0.000 2.813 81 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 81 I C -0.417 175.405 176.117 -0.493 0.000 1.196 81 I CA 0.605 61.604 61.300 -0.502 0.000 1.421 81 I CB 0.202 37.683 38.000 -0.865 0.000 1.365 81 I HN 0.231 nan 8.210 nan 0.000 0.591 82 D N 5.662 125.869 120.400 -0.321 0.000 2.699 82 D HA -0.174 4.466 4.640 -0.000 0.000 0.239 82 D C 0.727 176.989 176.300 -0.063 0.000 1.136 82 D CA 1.363 55.276 54.000 -0.144 0.000 0.668 82 D CB -1.393 39.374 40.800 -0.055 0.000 1.060 82 D HN 1.117 nan 8.370 nan 0.000 0.429 83 G N -0.794 107.967 108.800 -0.065 0.000 2.283 83 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.280 83 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.280 83 G C 1.180 176.077 174.900 -0.006 0.000 1.029 83 G CA 1.036 46.123 45.100 -0.022 0.000 0.840 83 G HN 1.654 nan 8.290 nan 0.000 0.505 84 G N -1.475 107.301 108.800 -0.040 0.000 2.179 84 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 84 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 84 G C 0.791 175.736 174.900 0.075 0.000 1.010 84 G CA 1.196 46.296 45.100 -0.000 0.000 0.736 84 G HN 0.931 nan 8.290 nan 0.000 0.513 85 Q N -1.661 118.206 119.800 0.112 0.000 2.444 85 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 85 Q C 1.555 177.778 176.000 0.371 0.000 0.948 85 Q CA 0.457 56.386 55.803 0.210 0.000 0.946 85 Q CB 0.017 28.878 28.738 0.205 0.000 1.027 85 Q HN 0.740 nan 8.270 nan 0.000 0.513 86 W N 0.025 121.334 121.300 0.015 0.000 3.256 86 W HA 0.285 4.945 4.660 -0.000 0.000 0.269 86 W C 0.603 177.131 176.519 0.016 0.000 1.310 86 W CA -0.142 57.210 57.345 0.011 0.000 1.673 86 W CB 0.336 29.799 29.460 0.006 0.000 1.115 86 W HN -0.124 nan 8.180 nan 0.000 0.686 87 G N 0.942 109.880 108.800 0.230 0.000 2.782 87 G HA2 0.582 4.542 3.960 -0.000 0.000 0.280 87 G HA3 0.582 4.542 3.960 -0.000 0.000 0.280 87 G C -0.910 174.064 174.900 0.123 0.000 1.526 87 G CA -0.581 44.609 45.100 0.151 0.000 1.083 87 G HN -0.223 nan 8.290 nan 0.000 0.552 88 M N 1.953 121.614 119.600 0.102 0.000 2.457 88 M HA 0.519 4.999 4.480 -0.000 0.000 0.300 88 M C -1.170 175.178 176.300 0.081 0.000 1.141 88 M CA -1.012 54.341 55.300 0.089 0.000 0.901 88 M CB 2.737 35.376 32.600 0.065 0.000 1.687 88 M HN 0.134 nan 8.290 nan 0.000 0.449 89 V N 1.861 121.833 119.914 0.097 0.000 2.482 89 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 89 V C 0.489 176.634 176.094 0.085 0.000 1.026 89 V CA 0.055 62.416 62.300 0.102 0.000 0.856 89 V CB 1.522 33.436 31.823 0.151 0.000 1.001 89 V HN 1.134 nan 8.190 nan 0.000 0.424 90 A N 3.840 126.679 122.820 0.031 0.000 2.899 90 A HA 0.038 4.358 4.320 -0.000 0.000 0.257 90 A C 1.671 179.094 177.584 -0.269 0.000 1.335 90 A CA 1.363 53.380 52.037 -0.033 0.000 0.924 90 A CB -1.613 17.444 19.000 0.094 0.000 1.105 90 A HN 2.685 nan 8.150 nan 0.000 0.765 91 G N -2.473 106.203 108.800 -0.205 0.000 2.141 91 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.242 91 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.242 91 G C -0.211 174.494 174.900 -0.324 0.000 0.982 91 G CA 0.671 45.615 45.100 -0.260 0.000 0.662 91 G HN 1.712 nan 8.290 nan 0.000 0.527 92 H N -0.026 119.079 119.070 0.058 0.000 2.495 92 H HA 0.439 4.995 4.556 -0.000 0.000 0.348 92 H C -2.533 172.830 175.328 0.059 0.000 1.113 92 H CA -2.255 53.827 56.048 0.056 0.000 1.195 92 H CB 1.765 31.562 29.762 0.059 0.000 1.521 92 H HN 0.025 nan 8.280 nan 0.000 0.509 93 P HA 0.035 nan 4.420 nan 0.000 0.265 93 P C 0.871 178.239 177.300 0.113 0.000 1.193 93 P CA 0.190 63.363 63.100 0.122 0.000 0.765 93 P CB 0.693 32.449 31.700 0.093 0.000 0.823 94 M N 2.818 122.480 119.600 0.102 0.000 2.358 94 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 94 M C 1.851 178.191 176.300 0.067 0.000 1.064 94 M CA 1.606 56.963 55.300 0.094 0.000 1.093 94 M CB -0.476 32.183 32.600 0.099 0.000 1.401 94 M HN 0.401 nan 8.290 nan 0.000 0.440 95 I N 0.177 120.779 120.570 0.054 0.000 2.406 95 I HA -0.226 3.944 4.170 -0.000 0.000 0.249 95 I C 2.390 178.523 176.117 0.026 0.000 1.122 95 I CA 1.314 62.634 61.300 0.033 0.000 1.431 95 I CB -0.056 37.957 38.000 0.021 0.000 1.087 95 I HN 0.337 nan 8.210 nan 0.000 0.424 96 E N 0.059 120.279 120.200 0.033 0.000 2.072 96 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 96 E C 1.886 178.488 176.600 0.002 0.000 0.985 96 E CA 1.858 58.269 56.400 0.019 0.000 0.801 96 E CB -0.052 29.666 29.700 0.029 0.000 0.750 96 E HN 0.429 nan 8.360 nan 0.000 0.452 97 T N 0.166 114.728 114.554 0.013 0.000 2.737 97 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 97 T C 1.867 176.557 174.700 -0.017 0.000 1.038 97 T CA 1.788 63.879 62.100 -0.015 0.000 1.144 97 T CB -0.460 68.415 68.868 0.011 0.000 0.866 97 T HN 0.263 nan 8.240 nan 0.000 0.434 98 T N 1.834 116.395 114.554 0.010 0.000 2.759 98 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 98 T C 1.934 176.640 174.700 0.010 0.000 1.042 98 T CA 1.260 63.369 62.100 0.015 0.000 1.140 98 T CB -0.152 68.730 68.868 0.024 0.000 0.864 98 T HN 0.381 nan 8.240 nan 0.000 0.455 99 K N 1.261 121.664 120.400 0.006 0.000 2.002 99 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 99 K C 2.419 179.021 176.600 0.003 0.000 1.048 99 K CA 1.498 57.786 56.287 0.003 0.000 0.930 99 K CB -0.135 32.366 32.500 0.001 0.000 0.714 99 K HN 0.227 nan 8.250 nan 0.000 0.438 100 K N 0.051 120.448 120.400 -0.005 0.000 2.032 100 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 100 K C 1.933 178.543 176.600 0.018 0.000 1.048 100 K CA 1.448 57.731 56.287 -0.006 0.000 0.927 100 K CB -0.220 32.260 32.500 -0.033 0.000 0.712 100 K HN 0.239 nan 8.250 nan 0.000 0.441 101 A N 0.767 123.595 122.820 0.014 0.000 1.930 101 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 101 A C 2.254 179.933 177.584 0.157 0.000 1.175 101 A CA 1.611 53.698 52.037 0.084 0.000 0.627 101 A CB -0.619 18.393 19.000 0.021 0.000 0.815 101 A HN 0.491 nan 8.150 nan 0.000 0.443 102 A N -0.326 122.533 122.820 0.065 0.000 2.066 102 A HA 0.311 4.631 4.320 -0.000 0.000 0.218 102 A C 2.350 179.928 177.584 -0.010 0.000 1.157 102 A CA 1.475 53.527 52.037 0.024 0.000 0.670 102 A CB -0.721 18.282 19.000 0.005 0.000 0.804 102 A HN 0.940 nan 8.150 nan 0.000 0.453 103 A N -0.255 122.569 122.820 0.007 0.000 1.972 103 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 103 A C 1.916 179.475 177.584 -0.042 0.000 1.169 103 A CA 1.749 53.779 52.037 -0.013 0.000 0.635 103 A CB -0.208 18.793 19.000 0.002 0.000 0.810 103 A HN 0.453 nan 8.150 nan 0.000 0.446 104 K N -0.963 119.412 120.400 -0.042 0.000 2.438 104 K HA 0.396 4.716 4.320 -0.000 0.000 0.205 104 K C 0.050 176.384 176.600 -0.442 0.000 1.033 104 K CA 0.163 56.371 56.287 -0.131 0.000 1.089 104 K CB 0.735 33.237 32.500 0.002 0.000 0.857 104 K HN 0.378 nan 8.250 nan 0.000 0.522 105 A N 1.509 124.064 122.820 -0.441 0.000 2.450 105 A HA 0.077 4.397 4.320 -0.000 0.000 0.255 105 A C 0.813 178.088 177.584 -0.514 0.000 1.096 105 A CA 0.010 51.653 52.037 -0.656 0.000 0.778 105 A CB 0.372 19.198 19.000 -0.290 0.000 1.031 105 A HN 0.218 nan 8.150 nan 0.000 0.494 106 K N 1.516 121.505 120.400 -0.685 0.000 2.152 106 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 106 K C 0.938 177.277 176.600 -0.436 0.000 1.048 106 K CA 1.325 57.230 56.287 -0.637 0.000 0.933 106 K CB 0.019 31.851 32.500 -1.114 0.000 0.721 106 K HN 0.871 nan 8.250 nan 0.000 0.447 107 G N -0.012 108.576 108.800 -0.354 0.000 2.673 107 G HA2 0.530 4.490 3.960 -0.000 0.000 0.292 107 G HA3 0.530 4.490 3.960 -0.000 0.000 0.292 107 G C -1.654 173.248 174.900 0.002 0.000 1.450 107 G CA -0.829 44.236 45.100 -0.058 0.000 0.837 107 G HN 0.000 nan 8.290 nan 0.000 0.505 108 I N 1.331 121.911 120.570 0.017 0.000 2.439 108 I HA 0.376 4.546 4.170 -0.000 0.000 0.283 108 I C -0.505 175.619 176.117 0.011 0.000 1.023 108 I CA -0.572 60.735 61.300 0.011 0.000 1.100 108 I CB 1.849 39.840 38.000 -0.015 0.000 1.238 108 I HN 0.200 nan 8.210 nan 0.000 0.445 109 I N 5.364 125.940 120.570 0.011 0.000 2.321 109 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 109 I C -0.339 175.753 176.117 -0.041 0.000 0.998 109 I CA -0.431 60.869 61.300 0.000 0.000 1.227 109 I CB 1.459 39.470 38.000 0.018 0.000 1.368 109 I HN 0.547 nan 8.210 nan 0.000 0.466 110 C N 7.401 126.668 119.300 -0.055 0.000 2.200 110 C HA 0.356 4.816 4.460 -0.000 0.000 0.328 110 C C 0.612 175.551 174.990 -0.085 0.000 1.148 110 C CA -0.621 58.338 59.018 -0.099 0.000 1.624 110 C CB -0.630 27.029 27.740 -0.134 0.000 2.167 110 C HN 0.598 nan 8.230 nan 0.000 0.484 111 I N 4.790 125.284 120.570 -0.127 0.000 2.322 111 I HA 0.553 4.723 4.170 -0.000 0.000 0.292 111 I C 0.568 176.632 176.117 -0.087 0.000 1.060 111 I CA 1.367 62.587 61.300 -0.132 0.000 1.309 111 I CB -0.115 37.627 38.000 -0.429 0.000 1.415 111 I HN 0.907 nan 8.210 nan 0.000 0.492 112 G N 3.844 112.635 108.800 -0.017 0.000 2.617 112 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 112 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 112 G C 0.128 175.062 174.900 0.056 0.000 1.214 112 G CA -0.249 44.880 45.100 0.048 0.000 0.796 112 G HN 0.556 nan 8.290 nan 0.000 0.654 113 T N 0.335 114.996 114.554 0.178 0.000 2.833 113 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 113 T C 2.580 177.421 174.700 0.236 0.000 1.054 113 T CA 2.253 64.531 62.100 0.296 0.000 1.135 113 T CB -0.324 68.840 68.868 0.492 0.000 0.869 113 T HN 0.707 nan 8.240 nan 0.000 0.466 114 C N 1.782 121.202 119.300 0.200 0.000 2.442 114 C HA -0.100 4.360 4.460 -0.000 0.000 0.279 114 C C 3.268 178.295 174.990 0.063 0.000 1.237 114 C CA 1.383 60.491 59.018 0.150 0.000 1.722 114 C CB -1.264 26.558 27.740 0.138 0.000 2.056 114 C HN 0.746 nan 8.230 nan 0.000 0.469 115 S N 1.235 116.942 115.700 0.011 0.000 2.423 115 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 115 S C 1.795 176.323 174.600 -0.119 0.000 1.014 115 S CA 1.332 59.506 58.200 -0.042 0.000 0.965 115 S CB -0.373 62.789 63.200 -0.064 0.000 0.785 115 S HN 0.616 nan 8.310 nan 0.000 0.495 116 A N 0.299 122.981 122.820 -0.230 0.000 1.903 116 A HA 0.308 4.628 4.320 -0.000 0.000 0.213 116 A C 1.502 178.732 177.584 -0.591 0.000 1.185 116 A CA 0.757 52.462 52.037 -0.553 0.000 0.628 116 A CB -0.432 18.004 19.000 -0.940 0.000 0.830 116 A HN 0.637 nan 8.150 nan 0.000 0.446 117 Y N -2.413 117.921 120.300 0.057 0.000 2.563 117 Y HA 0.438 4.988 4.550 -0.000 0.000 0.250 117 Y C 1.678 177.617 175.900 0.065 0.000 1.126 117 Y CA -0.169 57.967 58.100 0.060 0.000 1.231 117 Y CB 0.685 39.191 38.460 0.076 0.000 1.288 117 Y HN 0.426 nan 8.280 nan 0.000 0.537 118 G N -0.554 108.344 108.800 0.163 0.000 2.376 118 G HA2 0.042 4.002 3.960 -0.000 0.000 0.208 118 G HA3 0.042 4.002 3.960 -0.000 0.000 0.208 118 G C 0.935 175.916 174.900 0.135 0.000 1.032 118 G CA -0.019 45.154 45.100 0.122 0.000 0.641 118 G HN 1.057 nan 8.290 nan 0.000 0.503 119 G N -1.136 107.795 108.800 0.217 0.000 2.645 119 G HA2 0.024 3.984 3.960 -0.000 0.000 0.246 119 G HA3 0.024 3.984 3.960 -0.000 0.000 0.246 119 G C 1.313 176.288 174.900 0.125 0.000 1.322 119 G CA 1.700 46.970 45.100 0.285 0.000 0.898 119 G HN 1.737 nan 8.290 nan 0.000 0.573 120 V N 1.356 121.256 119.914 -0.022 0.000 2.380 120 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 120 V C 2.949 178.781 176.094 -0.436 0.000 1.063 120 V CA 3.428 65.285 62.300 -0.739 0.000 1.055 120 V CB -0.503 30.873 31.823 -0.746 0.000 0.657 120 V HN 0.912 nan 8.190 nan 0.000 0.455 121 Q N 0.042 119.732 119.800 -0.182 0.000 2.378 121 Q HA -0.220 4.120 4.340 -0.000 0.000 0.205 121 Q C 2.051 178.009 176.000 -0.070 0.000 0.954 121 Q CA 1.693 57.432 55.803 -0.107 0.000 0.901 121 Q CB -0.470 28.250 28.738 -0.030 0.000 0.981 121 Q HN 0.693 nan 8.270 nan 0.000 0.483 122 K N 0.960 121.329 120.400 -0.051 0.000 2.418 122 K HA 0.178 4.498 4.320 -0.000 0.000 0.195 122 K C 0.283 176.866 176.600 -0.028 0.000 1.035 122 K CA 0.382 56.660 56.287 -0.014 0.000 1.003 122 K CB 0.148 32.667 32.500 0.033 0.000 0.793 122 K HN 0.213 nan 8.250 nan 0.000 0.494 123 A N 2.138 124.909 122.820 -0.083 0.000 2.498 123 A HA 0.070 4.390 4.320 -0.000 0.000 0.239 123 A C -0.568 176.984 177.584 -0.053 0.000 1.068 123 A CA -0.053 51.942 52.037 -0.071 0.000 0.766 123 A CB 0.102 19.004 19.000 -0.164 0.000 1.003 123 A HN 0.327 nan 8.150 nan 0.000 0.497 124 K N 2.361 122.744 120.400 -0.028 0.000 2.550 124 K HA 0.060 4.380 4.320 -0.000 0.000 0.280 124 K C -1.584 174.999 176.600 -0.029 0.000 0.987 124 K CA -0.218 56.055 56.287 -0.022 0.000 1.048 124 K CB 0.339 32.829 32.500 -0.015 0.000 0.879 124 K HN 0.564 nan 8.250 nan 0.000 0.491 125 P HA 0.004 nan 4.420 nan 0.000 0.258 125 P C -0.853 176.439 177.300 -0.013 0.000 1.416 125 P CA -0.092 63.001 63.100 -0.012 0.000 0.927 125 P CB 0.026 31.724 31.700 -0.004 0.000 1.444 126 N N 1.780 120.468 118.700 -0.019 0.000 2.614 126 N HA -0.126 4.614 4.740 -0.000 0.000 0.276 126 N C -1.278 174.226 175.510 -0.010 0.000 1.119 126 N CA 0.447 53.486 53.050 -0.018 0.000 0.742 126 N CB -0.704 37.769 38.487 -0.023 0.000 0.900 126 N HN 0.186 nan 8.380 nan 0.000 0.549 127 P HA -0.107 nan 4.420 nan 0.000 0.219 127 P C 0.977 178.293 177.300 0.026 0.000 1.150 127 P CA 1.507 64.652 63.100 0.075 0.000 0.814 127 P CB -0.144 31.654 31.700 0.164 0.000 0.787 128 S N -1.790 113.932 115.700 0.036 0.000 2.548 128 S HA 0.038 4.508 4.470 -0.000 0.000 0.215 128 S C 0.830 175.314 174.600 -0.194 0.000 0.976 128 S CA -0.220 57.931 58.200 -0.081 0.000 0.908 128 S CB -0.846 62.450 63.200 0.159 0.000 0.781 128 S HN 0.127 nan 8.310 nan 0.000 0.519 129 Q N 0.488 120.213 119.800 -0.126 0.000 2.459 129 Q HA -0.154 4.186 4.340 -0.000 0.000 0.322 129 Q C -0.018 175.939 176.000 -0.072 0.000 1.427 129 Q CA 0.331 56.069 55.803 -0.108 0.000 0.861 129 Q CB -2.124 26.520 28.738 -0.158 0.000 1.137 129 Q HN 0.805 nan 8.270 nan 0.000 0.394 130 A N 1.223 124.023 122.820 -0.034 0.000 2.354 130 A HA 0.590 4.910 4.320 -0.000 0.000 0.269 130 A C 0.185 177.771 177.584 0.003 0.000 1.109 130 A CA 0.083 52.115 52.037 -0.007 0.000 0.800 130 A CB 0.709 19.716 19.000 0.012 0.000 1.045 130 A HN 0.304 nan 8.150 nan 0.000 0.489 131 K N 0.938 121.345 120.400 0.011 0.000 2.444 131 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 131 K C 0.343 176.961 176.600 0.030 0.000 0.993 131 K CA -0.591 55.709 56.287 0.021 0.000 0.847 131 K CB 1.908 34.414 32.500 0.009 0.000 1.340 131 K HN 0.793 nan 8.250 nan 0.000 0.446 132 G N -0.072 108.751 108.800 0.039 0.000 2.606 132 G HA2 0.177 4.137 3.960 -0.000 0.000 0.252 132 G HA3 0.177 4.137 3.960 -0.000 0.000 0.252 132 G C 1.007 175.908 174.900 0.001 0.000 1.206 132 G CA -0.616 44.498 45.100 0.022 0.000 0.861 132 G HN 0.286 nan 8.290 nan 0.000 0.561 133 V N 1.248 121.149 119.914 -0.022 0.000 2.233 133 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 133 V C 3.275 179.358 176.094 -0.018 0.000 1.050 133 V CA 2.752 65.038 62.300 -0.022 0.000 1.010 133 V CB -0.984 30.816 31.823 -0.040 0.000 0.637 133 V HN 0.920 nan 8.190 nan 0.000 0.444 134 S N -0.048 115.636 115.700 -0.026 0.000 2.370 134 S HA -0.328 4.142 4.470 -0.000 0.000 0.226 134 S C 1.989 176.589 174.600 -0.000 0.000 1.033 134 S CA 2.035 60.226 58.200 -0.014 0.000 1.011 134 S CB -0.601 62.591 63.200 -0.014 0.000 0.852 134 S HN 0.732 nan 8.310 nan 0.000 0.457 135 E N 1.642 121.848 120.200 0.009 0.000 2.047 135 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 135 E C 2.170 178.774 176.600 0.006 0.000 0.987 135 E CA 1.042 57.451 56.400 0.014 0.000 0.799 135 E CB -0.442 29.274 29.700 0.025 0.000 0.752 135 E HN 0.686 nan 8.360 nan 0.000 0.449 136 A N 0.543 123.365 122.820 0.003 0.000 2.066 136 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 136 A C 2.011 179.594 177.584 -0.002 0.000 1.157 136 A CA 0.690 52.726 52.037 -0.001 0.000 0.670 136 A CB -0.121 18.879 19.000 0.000 0.000 0.804 136 A HN 0.282 nan 8.150 nan 0.000 0.453 137 L N -2.360 118.862 121.223 -0.003 0.000 2.537 137 L HA 0.276 4.616 4.340 -0.000 0.000 0.224 137 L C 1.588 178.454 176.870 -0.006 0.000 1.065 137 L CA 0.579 55.416 54.840 -0.005 0.000 0.860 137 L CB -0.168 41.888 42.059 -0.006 0.000 1.086 137 L HN 0.507 nan 8.230 nan 0.000 0.482 138 G N 1.786 110.583 108.800 -0.005 0.000 2.160 138 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 138 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 138 G C 0.045 174.941 174.900 -0.007 0.000 1.022 138 G CA 0.273 45.370 45.100 -0.004 0.000 0.741 138 G HN 0.275 nan 8.290 nan 0.000 0.508 139 V N -3.767 116.141 119.914 -0.010 0.000 3.001 139 V HA 0.832 4.952 4.120 -0.000 0.000 0.314 139 V C 0.416 176.502 176.094 -0.014 0.000 1.099 139 V CA -1.569 60.723 62.300 -0.014 0.000 0.989 139 V CB 1.936 33.747 31.823 -0.019 0.000 1.040 139 V HN 0.379 nan 8.190 nan 0.000 0.434 140 K N 1.644 122.035 120.400 -0.014 0.000 2.350 140 K HA 0.551 4.871 4.320 -0.000 0.000 0.279 140 K C -0.020 176.569 176.600 -0.019 0.000 1.027 140 K CA 0.305 56.584 56.287 -0.013 0.000 0.969 140 K CB 0.827 33.321 32.500 -0.010 0.000 0.954 140 K HN 1.183 nan 8.250 nan 0.000 0.474 141 T N 0.715 115.254 114.554 -0.025 0.000 2.907 141 T HA 0.452 4.802 4.350 -0.000 0.000 0.292 141 T C 0.050 174.732 174.700 -0.031 0.000 1.043 141 T CA -0.938 61.142 62.100 -0.033 0.000 1.003 141 T CB 0.825 69.660 68.868 -0.054 0.000 1.084 141 T HN 0.424 nan 8.240 nan 0.000 0.483 142 I N 3.212 123.770 120.570 -0.020 0.000 2.322 142 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 142 I C -0.064 176.038 176.117 -0.024 0.000 1.060 142 I CA -0.732 60.562 61.300 -0.009 0.000 1.309 142 I CB 0.272 38.278 38.000 0.010 0.000 1.415 142 I HN 0.526 nan 8.210 nan 0.000 0.492 143 N N 7.912 126.586 118.700 -0.043 0.000 2.422 143 N HA 0.332 5.072 4.740 -0.000 0.000 0.266 143 N C -0.415 175.075 175.510 -0.033 0.000 1.007 143 N CA -0.378 52.608 53.050 -0.108 0.000 0.941 143 N CB 2.051 40.406 38.487 -0.220 0.000 1.115 143 N HN 0.384 nan 8.380 nan 0.000 0.492 144 I N 4.055 124.629 120.570 0.008 0.000 2.578 144 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 144 I C -2.097 174.071 176.117 0.086 0.000 1.156 144 I CA -2.273 59.111 61.300 0.140 0.000 1.165 144 I CB -0.101 38.040 38.000 0.235 0.000 1.567 144 I HN 0.132 nan 8.210 nan 0.000 0.546 145 P HA 0.447 nan 4.420 nan 0.000 0.275 145 P C 0.162 177.555 177.300 0.156 0.000 1.266 145 P CA 0.221 63.343 63.100 0.037 0.000 0.793 145 P CB 1.400 33.153 31.700 0.088 0.000 1.074 146 G N -1.684 107.221 108.800 0.176 0.000 2.592 146 G HA2 0.020 3.980 3.960 -0.000 0.000 0.685 146 G HA3 0.020 3.980 3.960 -0.000 0.000 0.685 146 G C -1.144 173.847 174.900 0.152 0.000 1.278 146 G CA -0.467 44.732 45.100 0.164 0.000 0.822 146 G HN 0.743 nan 8.290 nan 0.000 0.652 147 C N 4.904 124.260 119.300 0.093 0.000 3.003 147 C HA 0.788 5.248 4.460 -0.000 0.000 0.241 147 C C -1.337 173.699 174.990 0.077 0.000 1.224 147 C CA -0.909 58.200 59.018 0.152 0.000 1.560 147 C CB -0.817 27.109 27.740 0.310 0.000 1.768 147 C HN 0.859 nan 8.230 nan 0.000 0.440 148 P HA 0.649 nan 4.420 nan 0.000 0.286 148 P C -2.982 174.415 177.300 0.161 0.000 1.292 148 P CA -1.742 61.424 63.100 0.109 0.000 0.842 148 P CB 0.748 32.502 31.700 0.091 0.000 1.207 149 P HA 0.050 nan 4.420 nan 0.000 0.274 149 P C -0.115 177.350 177.300 0.276 0.000 1.237 149 P CA -0.255 62.999 63.100 0.256 0.000 0.793 149 P CB 0.455 32.290 31.700 0.225 0.000 0.977 150 N N 2.304 121.151 118.700 0.245 0.000 2.458 150 N HA -0.005 4.735 4.740 -0.000 0.000 0.258 150 N C -1.168 174.368 175.510 0.043 0.000 1.219 150 N CA -1.216 51.887 53.050 0.088 0.000 0.902 150 N CB 0.388 38.717 38.487 -0.265 0.000 1.076 150 N HN 0.258 nan 8.380 nan 0.000 0.455 151 P HA -0.153 nan 4.420 nan 0.000 0.216 151 P C 1.619 178.911 177.300 -0.013 0.000 1.150 151 P CA 1.227 64.382 63.100 0.091 0.000 0.843 151 P CB 0.276 32.021 31.700 0.076 0.000 0.787 152 I N -0.061 120.432 120.570 -0.128 0.000 2.194 152 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 152 I C 2.120 177.950 176.117 -0.477 0.000 1.093 152 I CA 1.596 62.756 61.300 -0.232 0.000 1.355 152 I CB -0.771 37.091 38.000 -0.230 0.000 1.046 152 I HN -0.041 nan 8.210 nan 0.000 0.413 153 N N 0.589 118.948 118.700 -0.568 0.000 2.142 153 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 153 N C 1.679 176.885 175.510 -0.507 0.000 1.023 153 N CA 1.233 53.693 53.050 -0.983 0.000 0.852 153 N CB -0.585 37.569 38.487 -0.554 0.000 0.998 153 N HN 0.300 nan 8.380 nan 0.000 0.424 154 F N 1.889 121.675 119.950 -0.274 0.000 2.039 154 F HA -0.075 4.452 4.527 -0.000 0.000 0.294 154 F C 2.114 177.846 175.800 -0.113 0.000 1.130 154 F CA 0.931 58.852 58.000 -0.131 0.000 1.189 154 F CB -0.648 38.325 39.000 -0.043 0.000 0.983 154 F HN -0.219 nan 8.300 nan 0.000 0.471 155 V N 0.968 120.738 119.914 -0.239 0.000 2.324 155 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 155 V C 2.793 178.734 176.094 -0.254 0.000 1.060 155 V CA 2.026 64.147 62.300 -0.299 0.000 1.042 155 V CB -1.875 29.901 31.823 -0.077 0.000 0.650 155 V HN 0.601 nan 8.190 nan 0.000 0.450 156 G N -0.555 108.117 108.800 -0.214 0.000 2.442 156 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 156 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 156 G C 1.701 176.639 174.900 0.063 0.000 1.141 156 G CA 1.119 46.191 45.100 -0.046 0.000 0.763 156 G HN 0.642 nan 8.290 nan 0.000 0.554 157 A N -0.122 122.661 122.820 -0.061 0.000 1.930 157 A HA 0.232 4.552 4.320 -0.000 0.000 0.215 157 A C 2.567 180.088 177.584 -0.104 0.000 1.176 157 A CA 1.462 53.505 52.037 0.009 0.000 0.632 157 A CB -0.382 18.617 19.000 -0.002 0.000 0.819 157 A HN 0.220 nan 8.150 nan 0.000 0.445 158 V N -0.180 119.553 119.914 -0.301 0.000 2.307 158 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 158 V C 2.563 178.531 176.094 -0.210 0.000 1.045 158 V CA 2.016 64.116 62.300 -0.332 0.000 1.024 158 V CB -0.666 30.849 31.823 -0.513 0.000 0.651 158 V HN 0.367 nan 8.190 nan 0.000 0.449 159 V N -0.237 119.590 119.914 -0.145 0.000 2.515 159 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 159 V C 2.450 178.518 176.094 -0.042 0.000 1.058 159 V CA 2.181 64.427 62.300 -0.091 0.000 1.064 159 V CB -0.948 30.840 31.823 -0.058 0.000 0.675 159 V HN 0.661 nan 8.190 nan 0.000 0.461 160 H N 0.333 119.358 119.070 -0.075 0.000 2.357 160 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 160 H C 2.157 177.447 175.328 -0.064 0.000 1.082 160 H CA 1.875 57.896 56.048 -0.044 0.000 1.342 160 H CB 0.059 29.822 29.762 0.002 0.000 1.389 160 H HN 0.287 nan 8.280 nan 0.000 0.511 161 V N 1.290 121.278 119.914 0.124 0.000 2.759 161 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 161 V C 2.657 178.687 176.094 -0.107 0.000 1.080 161 V CA 1.071 63.394 62.300 0.038 0.000 1.101 161 V CB -0.355 31.437 31.823 -0.051 0.000 0.698 161 V HN 0.325 nan 8.190 nan 0.000 0.477 162 L N -0.105 121.008 121.223 -0.183 0.000 2.463 162 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 162 L C 2.326 179.141 176.870 -0.093 0.000 1.088 162 L CA 1.473 56.187 54.840 -0.210 0.000 0.849 162 L CB -0.301 41.609 42.059 -0.249 0.000 1.012 162 L HN 0.553 nan 8.230 nan 0.000 0.468 163 T N -5.114 109.381 114.554 -0.098 0.000 2.964 163 T HA 0.138 4.488 4.350 -0.000 0.000 0.249 163 T C 1.634 176.262 174.700 -0.120 0.000 1.000 163 T CA -0.167 61.877 62.100 -0.094 0.000 0.992 163 T CB 0.416 69.224 68.868 -0.101 0.000 1.087 163 T HN 0.064 nan 8.240 nan 0.000 0.489 164 K N 0.476 120.760 120.400 -0.193 0.000 2.424 164 K HA 0.574 4.894 4.320 -0.000 0.000 0.198 164 K C 1.102 177.659 176.600 -0.072 0.000 1.190 164 K CA 0.356 56.505 56.287 -0.231 0.000 0.935 164 K CB 1.239 33.391 32.500 -0.580 0.000 1.087 164 K HN 0.476 nan 8.250 nan 0.000 0.524 165 G N 1.450 110.270 108.800 0.034 0.000 2.297 165 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.209 165 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.209 165 G C -1.255 173.798 174.900 0.254 0.000 1.267 165 G CA -0.978 44.205 45.100 0.138 0.000 1.127 165 G HN 0.015 nan 8.290 nan 0.000 0.498 166 I N 3.669 124.331 120.570 0.154 0.000 2.379 166 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 166 I C -1.344 174.777 176.117 0.006 0.000 1.063 166 I CA -1.336 60.009 61.300 0.074 0.000 1.351 166 I CB 0.973 38.998 38.000 0.043 0.000 1.410 166 I HN 0.309 nan 8.210 nan 0.000 0.505 167 P HA 0.104 nan 4.420 nan 0.000 0.274 167 P C -0.867 176.336 177.300 -0.162 0.000 1.246 167 P CA -0.437 62.424 63.100 -0.398 0.000 0.795 167 P CB 0.608 31.855 31.700 -0.755 0.000 1.006 168 D N 0.851 121.175 120.400 -0.126 0.000 2.450 168 D HA 0.158 4.798 4.640 -0.000 0.000 0.247 168 D C 0.209 176.466 176.300 -0.072 0.000 1.162 168 D CA 0.556 54.510 54.000 -0.077 0.000 0.879 168 D CB 0.127 40.887 40.800 -0.067 0.000 1.163 168 D HN 0.209 nan 8.370 nan 0.000 0.472 169 L N 2.178 123.374 121.223 -0.044 0.000 2.330 169 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 169 L C 0.742 177.595 176.870 -0.028 0.000 1.013 169 L CA -1.198 53.628 54.840 -0.024 0.000 0.816 169 L CB 1.459 43.510 42.059 -0.012 0.000 1.287 169 L HN 0.333 nan 8.230 nan 0.000 0.435 170 D N -0.193 120.191 120.400 -0.026 0.000 2.478 170 D HA 0.085 4.725 4.640 -0.000 0.000 0.274 170 D C 0.865 177.148 176.300 -0.030 0.000 1.234 170 D CA -0.539 53.431 54.000 -0.049 0.000 1.069 170 D CB 0.499 41.244 40.800 -0.091 0.000 1.113 170 D HN 0.322 nan 8.370 nan 0.000 0.571 171 S N -1.302 114.375 115.700 -0.039 0.000 2.419 171 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 171 S C 1.157 175.764 174.600 0.012 0.000 1.019 171 S CA 1.064 59.255 58.200 -0.016 0.000 0.982 171 S CB -0.669 62.518 63.200 -0.022 0.000 0.789 171 S HN 0.505 nan 8.310 nan 0.000 0.490 172 N N -0.104 118.607 118.700 0.019 0.000 2.268 172 N HA 0.272 5.012 4.740 -0.000 0.000 0.204 172 N C 0.816 176.407 175.510 0.135 0.000 1.124 172 N CA 0.288 53.395 53.050 0.095 0.000 0.838 172 N CB 0.601 39.127 38.487 0.065 0.000 0.994 172 N HN 0.380 nan 8.380 nan 0.000 0.489 173 G N 1.373 110.206 108.800 0.056 0.000 2.160 173 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.251 173 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.251 173 G C -0.174 174.740 174.900 0.023 0.000 1.008 173 G CA -0.134 44.984 45.100 0.031 0.000 0.724 173 G HN 0.307 nan 8.290 nan 0.000 0.514 174 R N 0.188 120.704 120.500 0.026 0.000 2.407 174 R HA 0.487 4.827 4.340 -0.000 0.000 0.303 174 R C -2.792 173.590 176.300 0.136 0.000 0.981 174 R CA -2.150 53.974 56.100 0.042 0.000 0.905 174 R CB 1.343 31.564 30.300 -0.131 0.000 1.099 174 R HN 0.032 nan 8.270 nan 0.000 0.459 175 P HA 0.021 nan 4.420 nan 0.000 0.265 175 P C -0.268 177.082 177.300 0.084 0.000 1.222 175 P CA 0.046 63.224 63.100 0.129 0.000 0.767 175 P CB 0.552 32.378 31.700 0.210 0.000 0.801 176 K N 2.422 122.800 120.400 -0.036 0.000 2.281 176 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 176 K C 1.664 178.152 176.600 -0.187 0.000 1.046 176 K CA 0.850 57.093 56.287 -0.073 0.000 0.938 176 K CB -0.455 31.992 32.500 -0.089 0.000 0.737 176 K HN 0.329 nan 8.250 nan 0.000 0.458 177 L N 0.085 121.080 121.223 -0.380 0.000 2.081 177 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 177 L C 1.435 177.847 176.870 -0.762 0.000 1.080 177 L CA 1.862 56.277 54.840 -0.709 0.000 0.754 177 L CB -0.070 41.274 42.059 -1.191 0.000 0.893 177 L HN 0.102 nan 8.230 nan 0.000 0.433 178 F N -4.317 115.550 119.950 -0.139 0.000 2.752 178 F HA 0.173 4.700 4.527 -0.000 0.000 0.310 178 F C 0.786 176.304 175.800 -0.471 0.000 1.097 178 F CA -0.235 57.560 58.000 -0.341 0.000 1.238 178 F CB 0.132 38.838 39.000 -0.489 0.000 1.061 178 F HN -0.134 nan 8.300 nan 0.000 0.591 179 Y N -0.529 119.848 120.300 0.129 0.000 2.682 179 Y HA 0.361 4.911 4.550 -0.000 0.000 0.251 179 Y C 1.875 177.802 175.900 0.045 0.000 1.172 179 Y CA -0.385 57.790 58.100 0.125 0.000 1.186 179 Y CB 0.554 39.091 38.460 0.127 0.000 1.216 179 Y HN 0.027 nan 8.280 nan 0.000 0.540 180 G N -0.195 108.658 108.800 0.087 0.000 2.712 180 G HA2 0.027 3.987 3.960 -0.000 0.000 0.212 180 G HA3 0.027 3.987 3.960 -0.000 0.000 0.212 180 G C 0.314 175.280 174.900 0.111 0.000 1.142 180 G CA 0.176 45.277 45.100 0.001 0.000 0.789 180 G HN 0.263 nan 8.290 nan 0.000 0.535 181 E N -0.452 119.887 120.200 0.232 0.000 2.256 181 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 181 E C -0.615 176.185 176.600 0.333 0.000 0.892 181 E CA -0.742 55.814 56.400 0.261 0.000 0.775 181 E CB 2.325 32.076 29.700 0.086 0.000 1.207 181 E HN -0.029 nan 8.360 nan 0.000 0.420 182 L N 2.460 123.756 121.223 0.121 0.000 2.439 182 L HA 0.020 4.360 4.340 -0.000 0.000 0.269 182 L C 1.461 178.303 176.870 -0.048 0.000 1.179 182 L CA -0.185 54.544 54.840 -0.185 0.000 0.828 182 L CB 0.722 42.622 42.059 -0.266 0.000 1.106 182 L HN 0.551 nan 8.230 nan 0.000 0.467 183 V N 1.335 121.230 119.914 -0.032 0.000 2.287 183 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 183 V C 2.208 178.326 176.094 0.040 0.000 1.053 183 V CA 2.321 64.632 62.300 0.018 0.000 1.027 183 V CB -0.884 31.018 31.823 0.133 0.000 0.646 183 V HN 0.948 nan 8.190 nan 0.000 0.447 184 H N 0.202 119.243 119.070 -0.047 0.000 2.457 184 H HA -0.174 4.382 4.556 -0.000 0.000 0.297 184 H C 1.814 177.091 175.328 -0.085 0.000 1.092 184 H CA 1.867 57.872 56.048 -0.071 0.000 1.309 184 H CB -0.107 29.547 29.762 -0.179 0.000 1.382 184 H HN 0.395 nan 8.280 nan 0.000 0.535 185 D N -0.592 119.761 120.400 -0.079 0.000 2.317 185 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 185 D C 0.644 176.872 176.300 -0.119 0.000 0.966 185 D CA 0.567 54.506 54.000 -0.102 0.000 0.876 185 D CB 0.014 40.803 40.800 -0.019 0.000 0.927 185 D HN 0.457 nan 8.370 nan 0.000 0.519 186 N N -0.405 118.221 118.700 -0.124 0.000 2.200 186 N HA 0.026 4.766 4.740 -0.000 0.000 0.224 186 N C -0.476 174.954 175.510 -0.133 0.000 1.179 186 N CA -0.167 52.803 53.050 -0.133 0.000 0.877 186 N CB 0.645 39.035 38.487 -0.161 0.000 1.072 186 N HN 0.054 nan 8.380 nan 0.000 0.519 187 C N 2.366 121.615 119.300 -0.084 0.000 2.514 187 C HA 0.317 4.777 4.460 -0.000 0.000 0.392 187 C C -0.930 174.111 174.990 0.085 0.000 1.294 187 C CA -1.411 57.658 59.018 0.086 0.000 1.957 187 C CB 0.641 28.491 27.740 0.183 0.000 2.541 187 C HN 0.229 nan 8.230 nan 0.000 0.569 188 P HA -0.017 nan 4.420 nan 0.000 0.230 188 P C 0.916 178.311 177.300 0.157 0.000 1.158 188 P CA 1.167 64.352 63.100 0.140 0.000 0.769 188 P CB -0.074 31.743 31.700 0.196 0.000 0.807 189 R N -1.196 119.430 120.500 0.211 0.000 2.317 189 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 189 R C 1.734 178.156 176.300 0.203 0.000 0.914 189 R CA -0.240 56.038 56.100 0.295 0.000 1.060 189 R CB -0.611 29.872 30.300 0.304 0.000 1.015 189 R HN 0.149 nan 8.270 nan 0.000 0.498 190 L N 2.557 123.814 121.223 0.056 0.000 2.043 190 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 190 L C -1.043 175.849 176.870 0.036 0.000 1.075 190 L CA 2.099 56.925 54.840 -0.024 0.000 0.752 190 L CB -0.836 41.126 42.059 -0.161 0.000 0.891 190 L HN -0.002 nan 8.230 nan 0.000 0.432 191 P HA -0.170 nan 4.420 nan 0.000 0.217 191 P C 1.234 178.395 177.300 -0.231 0.000 1.148 191 P CA 1.657 64.657 63.100 -0.166 0.000 0.828 191 P CB -0.275 31.264 31.700 -0.269 0.000 0.783 192 H N -2.333 116.681 119.070 -0.092 0.000 2.333 192 H HA -0.058 4.498 4.556 -0.000 0.000 0.302 192 H C 1.968 177.132 175.328 -0.274 0.000 1.075 192 H CA 1.019 56.914 56.048 -0.255 0.000 1.348 192 H CB -1.115 28.490 29.762 -0.262 0.000 1.393 192 H HN 0.111 nan 8.280 nan 0.000 0.509 193 F N 2.554 122.466 119.950 -0.064 0.000 2.043 193 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 193 F C 2.336 178.058 175.800 -0.131 0.000 1.118 193 F CA 1.841 59.824 58.000 -0.029 0.000 1.202 193 F CB -0.161 38.955 39.000 0.193 0.000 0.965 193 F HN 0.141 nan 8.300 nan 0.000 0.482 194 E N -0.101 120.107 120.200 0.013 0.000 2.160 194 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 194 E C 2.032 178.505 176.600 -0.212 0.000 0.991 194 E CA 1.008 57.355 56.400 -0.088 0.000 0.810 194 E CB -0.471 29.228 29.700 -0.002 0.000 0.742 194 E HN 0.503 nan 8.360 nan 0.000 0.466 195 A N 0.612 123.277 122.820 -0.259 0.000 2.251 195 A HA 0.123 4.443 4.320 -0.000 0.000 0.209 195 A C 0.968 178.324 177.584 -0.380 0.000 1.187 195 A CA 0.132 52.005 52.037 -0.274 0.000 0.823 195 A CB 0.131 18.977 19.000 -0.256 0.000 0.846 195 A HN 0.051 nan 8.150 nan 0.000 0.486 196 S N -0.378 114.966 115.700 -0.593 0.000 3.635 196 S HA -0.149 4.321 4.470 -0.000 0.000 0.328 196 S C -0.208 173.874 174.600 -0.863 0.000 1.135 196 S CA 1.116 58.811 58.200 -0.841 0.000 0.942 196 S CB -1.508 61.478 63.200 -0.358 0.000 0.930 196 S HN 0.819 nan 8.310 nan 0.000 0.512 197 E N 0.595 120.273 120.200 -0.871 0.000 2.026 197 E HA 0.369 4.719 4.350 -0.000 0.000 0.253 197 E C -0.248 175.967 176.600 -0.642 0.000 1.056 197 E CA -0.169 55.764 56.400 -0.778 0.000 0.927 197 E CB 0.304 29.335 29.700 -1.116 0.000 1.172 197 E HN 0.322 nan 8.360 nan 0.000 0.445 198 F N 0.885 120.847 119.950 0.020 0.000 2.450 198 F HA 0.553 5.080 4.527 -0.000 0.000 0.328 198 F C 0.663 176.589 175.800 0.210 0.000 1.068 198 F CA -1.364 56.709 58.000 0.122 0.000 1.007 198 F CB 0.980 40.042 39.000 0.103 0.000 1.251 198 F HN 0.164 nan 8.300 nan 0.000 0.492 199 A N 2.434 125.453 122.820 0.331 0.000 2.260 199 A HA 0.522 4.842 4.320 -0.000 0.000 0.314 199 A C -1.978 175.605 177.584 -0.002 0.000 1.257 199 A CA -1.355 50.751 52.037 0.115 0.000 0.871 199 A CB 0.303 19.297 19.000 -0.009 0.000 1.166 199 A HN 0.530 nan 8.150 nan 0.000 0.522 200 P HA 0.025 nan 4.420 nan 0.000 0.245 200 P C 0.224 177.449 177.300 -0.124 0.000 1.206 200 P CA 1.061 64.134 63.100 -0.044 0.000 0.781 200 P CB 0.239 31.938 31.700 -0.002 0.000 0.994 201 S N -2.268 113.319 115.700 -0.189 0.000 2.636 201 S HA 0.335 4.805 4.470 -0.000 0.000 0.266 201 S C -0.114 174.304 174.600 -0.303 0.000 1.147 201 S CA -0.650 57.399 58.200 -0.251 0.000 0.815 201 S CB -0.387 62.758 63.200 -0.092 0.000 1.119 201 S HN -0.205 nan 8.310 nan 0.000 0.470 202 F N 1.745 121.648 119.950 -0.078 0.000 2.615 202 F HA 0.161 4.688 4.527 -0.000 0.000 0.297 202 F C 2.179 177.945 175.800 -0.057 0.000 1.124 202 F CA 0.979 58.937 58.000 -0.071 0.000 1.451 202 F CB 0.069 39.015 39.000 -0.091 0.000 1.103 202 F HN 0.806 nan 8.300 nan 0.000 0.569 203 D N -0.532 119.919 120.400 0.085 0.000 2.360 203 D HA -0.000 4.639 4.640 -0.000 0.000 0.210 203 D C 0.811 177.106 176.300 -0.009 0.000 1.047 203 D CA 0.338 54.360 54.000 0.037 0.000 0.854 203 D CB -0.295 40.522 40.800 0.028 0.000 0.936 203 D HN 0.252 nan 8.370 nan 0.000 0.514 204 S N 0.478 116.157 115.700 -0.035 0.000 2.596 204 S HA 0.016 4.486 4.470 -0.000 0.000 0.260 204 S C 1.087 175.630 174.600 -0.095 0.000 1.336 204 S CA -0.478 57.683 58.200 -0.064 0.000 0.993 204 S CB 1.713 64.867 63.200 -0.076 0.000 0.923 204 S HN -0.070 nan 8.310 nan 0.000 0.567 205 E N 1.013 121.141 120.200 -0.119 0.000 2.208 205 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 205 E C 1.809 178.225 176.600 -0.306 0.000 0.988 205 E CA 1.017 57.317 56.400 -0.166 0.000 0.828 205 E CB -0.371 29.243 29.700 -0.144 0.000 0.763 205 E HN 0.769 nan 8.360 nan 0.000 0.478 206 E N 1.051 121.035 120.200 -0.360 0.000 2.077 206 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 206 E C 1.957 178.286 176.600 -0.452 0.000 0.989 206 E CA 1.341 57.340 56.400 -0.668 0.000 0.800 206 E CB -0.259 29.256 29.700 -0.307 0.000 0.746 206 E HN 0.254 nan 8.360 nan 0.000 0.452 207 A N 1.278 123.975 122.820 -0.206 0.000 1.873 207 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 207 A C 1.864 179.392 177.584 -0.094 0.000 1.186 207 A CA 1.492 53.467 52.037 -0.103 0.000 0.616 207 A CB -0.341 18.626 19.000 -0.055 0.000 0.823 207 A HN 0.066 nan 8.150 nan 0.000 0.442 208 K N 0.006 120.340 120.400 -0.111 0.000 2.218 208 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 208 K C 1.356 177.897 176.600 -0.099 0.000 1.046 208 K CA 1.450 57.687 56.287 -0.083 0.000 0.933 208 K CB -0.162 32.288 32.500 -0.084 0.000 0.728 208 K HN 0.459 nan 8.250 nan 0.000 0.454 209 K N -0.481 119.801 120.400 -0.197 0.000 2.404 209 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 209 K C 0.781 177.353 176.600 -0.047 0.000 1.023 209 K CA 0.607 56.793 56.287 -0.168 0.000 1.094 209 K CB 0.767 33.041 32.500 -0.377 0.000 0.841 209 K HN 0.318 nan 8.250 nan 0.000 0.523 210 G N 2.095 110.868 108.800 -0.045 0.000 2.149 210 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 210 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 210 G C 0.050 174.943 174.900 -0.011 0.000 1.018 210 G CA -0.396 44.720 45.100 0.026 0.000 0.728 210 G HN 0.264 nan 8.290 nan 0.000 0.508 211 F N -0.670 119.077 119.950 -0.337 0.000 2.535 211 F HA 0.288 4.815 4.527 -0.000 0.000 0.332 211 F C 1.974 177.678 175.800 -0.160 0.000 1.208 211 F CA -0.244 57.474 58.000 -0.470 0.000 1.330 211 F CB 0.375 39.228 39.000 -0.246 0.000 1.167 211 F HN 0.314 nan 8.300 nan 0.000 0.597 212 C N 3.280 122.654 119.300 0.124 0.000 2.679 212 C HA 0.128 4.588 4.460 -0.000 0.000 0.417 212 C C 1.148 176.353 174.990 0.359 0.000 1.302 212 C CA -0.488 58.725 59.018 0.324 0.000 1.973 212 C CB -0.875 27.170 27.740 0.509 0.000 2.715 212 C HN 0.740 nan 8.230 nan 0.000 0.628 213 L N 4.890 126.288 121.223 0.292 0.000 2.769 213 L HA 0.155 4.495 4.340 -0.000 0.000 0.240 213 L C 1.395 178.354 176.870 0.150 0.000 1.163 213 L CA -0.057 54.870 54.840 0.145 0.000 0.962 213 L CB -0.831 41.263 42.059 0.058 0.000 1.258 213 L HN 0.893 nan 8.230 nan 0.000 0.513 214 Y N 1.629 122.020 120.300 0.151 0.000 2.165 214 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 214 Y C 2.415 178.217 175.900 -0.163 0.000 1.155 214 Y CA 1.855 59.967 58.100 0.019 0.000 1.164 214 Y CB 0.258 38.780 38.460 0.104 0.000 0.978 214 Y HN 0.245 nan 8.280 nan 0.000 0.513 215 E N -0.054 119.986 120.200 -0.267 0.000 2.409 215 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 215 E C 1.198 177.666 176.600 -0.220 0.000 1.024 215 E CA 0.544 56.753 56.400 -0.318 0.000 0.861 215 E CB -0.131 29.441 29.700 -0.214 0.000 0.788 215 E HN 0.525 nan 8.360 nan 0.000 0.521 216 L N -0.779 120.338 121.223 -0.176 0.000 2.685 216 L HA 0.243 4.583 4.340 -0.000 0.000 0.233 216 L C 1.059 177.936 176.870 0.012 0.000 1.173 216 L CA 0.255 55.024 54.840 -0.118 0.000 0.961 216 L CB 0.525 42.400 42.059 -0.306 0.000 1.217 216 L HN 0.232 nan 8.230 nan 0.000 0.478 217 G N -0.466 108.256 108.800 -0.130 0.000 2.141 217 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.231 217 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.231 217 G C 0.370 175.217 174.900 -0.089 0.000 0.984 217 G CA -0.029 44.999 45.100 -0.120 0.000 0.660 217 G HN 0.371 nan 8.290 nan 0.000 0.525 218 C N 1.436 120.698 119.300 -0.063 0.000 2.590 218 C HA 0.500 4.960 4.460 -0.000 0.000 0.411 218 C C 1.518 176.543 174.990 0.057 0.000 1.420 218 C CA 0.221 59.263 59.018 0.040 0.000 1.643 218 C CB 0.075 27.890 27.740 0.126 0.000 2.528 218 C HN 0.352 nan 8.230 nan 0.000 0.606 219 K N 4.430 124.863 120.400 0.055 0.000 2.410 219 K HA 0.156 4.476 4.320 -0.000 0.000 0.200 219 K C 1.796 178.420 176.600 0.039 0.000 1.023 219 K CA 0.661 56.974 56.287 0.044 0.000 1.149 219 K CB -0.326 32.193 32.500 0.032 0.000 0.859 219 K HN 0.989 nan 8.250 nan 0.000 0.514 220 G N 2.748 111.600 108.800 0.087 0.000 2.440 220 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 220 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 220 G C -1.065 173.837 174.900 0.004 0.000 1.154 220 G CA 0.453 45.617 45.100 0.106 0.000 0.767 220 G HN 0.274 nan 8.290 nan 0.000 0.552 221 P HA 0.002 nan 4.420 nan 0.000 0.225 221 P C 1.339 178.505 177.300 -0.222 0.000 1.148 221 P CA 1.352 64.234 63.100 -0.363 0.000 0.779 221 P CB 0.033 31.406 31.700 -0.545 0.000 0.780 222 V N -6.835 112.991 119.914 -0.146 0.000 3.166 222 V HA 0.335 4.455 4.120 -0.000 0.000 0.332 222 V C 0.027 176.025 176.094 -0.160 0.000 1.434 222 V CA -0.152 62.064 62.300 -0.140 0.000 1.121 222 V CB -0.337 31.458 31.823 -0.046 0.000 1.062 222 V HN -0.192 nan 8.190 nan 0.000 0.489 223 T N 1.275 115.714 114.554 -0.192 0.000 2.792 223 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 223 T C -1.235 173.363 174.700 -0.170 0.000 0.990 223 T CA -0.046 61.987 62.100 -0.112 0.000 0.960 223 T CB 1.333 70.185 68.868 -0.026 0.000 0.939 223 T HN 0.253 nan 8.240 nan 0.000 0.439 224 Y N 3.438 123.797 120.300 0.098 0.000 2.367 224 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 224 Y C 0.778 176.853 175.900 0.290 0.000 0.979 224 Y CA -0.379 57.815 58.100 0.156 0.000 1.161 224 Y CB 0.818 39.368 38.460 0.149 0.000 1.155 224 Y HN 0.564 nan 8.280 nan 0.000 0.503 225 N N 1.229 120.132 118.700 0.338 0.000 3.355 225 N HA 0.062 4.802 4.740 -0.000 0.000 0.238 225 N C -1.222 174.295 175.510 0.012 0.000 1.466 225 N CA -0.457 52.725 53.050 0.219 0.000 0.882 225 N CB 1.043 39.674 38.487 0.240 0.000 1.406 225 N HN 0.591 nan 8.380 nan 0.000 0.500 226 N N -0.437 118.192 118.700 -0.119 0.000 2.282 226 N HA 0.148 4.888 4.740 -0.000 0.000 0.240 226 N C 0.956 176.299 175.510 -0.279 0.000 1.182 226 N CA -0.179 52.763 53.050 -0.180 0.000 0.874 226 N CB -1.009 37.373 38.487 -0.175 0.000 1.126 226 N HN 0.438 nan 8.380 nan 0.000 0.516 227 C N 1.161 120.318 119.300 -0.238 0.000 2.376 227 C HA -0.083 4.377 4.460 -0.000 0.000 0.275 227 C C -0.026 174.574 174.990 -0.649 0.000 1.200 227 C CA 1.078 59.929 59.018 -0.278 0.000 1.756 227 C CB -1.290 26.571 27.740 0.202 0.000 2.050 227 C HN 0.426 nan 8.230 nan 0.000 0.460 228 P HA -0.100 nan 4.420 nan 0.000 0.219 228 P C 1.263 178.176 177.300 -0.646 0.000 1.150 228 P CA 1.631 63.910 63.100 -1.369 0.000 0.814 228 P CB -0.144 30.865 31.700 -1.152 0.000 0.787 229 K N -0.147 119.993 120.400 -0.432 0.000 2.067 229 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 229 K C 1.965 178.429 176.600 -0.228 0.000 1.048 229 K CA 1.373 57.500 56.287 -0.267 0.000 0.954 229 K CB -0.112 32.271 32.500 -0.196 0.000 0.737 229 K HN 0.030 nan 8.250 nan 0.000 0.444 230 V N -0.919 118.837 119.914 -0.262 0.000 3.307 230 V HA 0.185 4.305 4.120 -0.000 0.000 0.253 230 V C 0.718 176.665 176.094 -0.245 0.000 1.149 230 V CA -0.191 61.971 62.300 -0.229 0.000 1.112 230 V CB -0.704 30.972 31.823 -0.245 0.000 0.777 230 V HN 0.232 nan 8.190 nan 0.000 0.464 231 L N -1.864 119.174 121.223 -0.308 0.000 0.596 231 L HA -0.185 4.155 4.340 -0.000 0.000 0.356 231 L C -0.572 176.120 176.870 -0.298 0.000 0.994 231 L CA 0.258 54.990 54.840 -0.180 0.000 1.223 231 L CB -1.100 40.941 42.059 -0.031 0.000 0.044 231 L HN 0.294 nan 8.230 nan 0.000 0.093 232 F N -0.046 119.946 119.950 0.069 0.000 2.480 232 F HA 0.350 4.877 4.527 -0.000 0.000 0.329 232 F C 0.953 176.781 175.800 0.047 0.000 1.091 232 F CA -0.065 57.968 58.000 0.055 0.000 0.972 232 F CB 1.402 40.448 39.000 0.077 0.000 1.150 232 F HN 0.602 nan 8.300 nan 0.000 0.467 233 N N 1.258 120.080 118.700 0.204 0.000 2.678 233 N HA -0.317 4.423 4.740 -0.000 0.000 0.249 233 N C -0.122 175.442 175.510 0.091 0.000 1.119 233 N CA 0.974 54.101 53.050 0.128 0.000 0.718 233 N CB -1.271 37.296 38.487 0.133 0.000 1.060 233 N HN 0.670 nan 8.380 nan 0.000 0.552 234 Q N -3.857 115.981 119.800 0.064 0.000 2.460 234 Q HA -0.209 4.130 4.340 -0.000 0.000 0.248 234 Q C 0.665 176.701 176.000 0.061 0.000 0.847 234 Q CA 1.435 57.261 55.803 0.039 0.000 1.214 234 Q CB -1.669 27.086 28.738 0.028 0.000 1.523 234 Q HN 0.880 nan 8.270 nan 0.000 0.602 235 V N -6.191 113.780 119.914 0.096 0.000 3.363 235 V HA 0.529 4.649 4.120 -0.000 0.000 0.270 235 V C 0.260 176.441 176.094 0.146 0.000 1.667 235 V CA 0.444 62.806 62.300 0.103 0.000 1.034 235 V CB 1.128 33.005 31.823 0.090 0.000 0.857 235 V HN 0.246 nan 8.190 nan 0.000 0.410 236 N N 0.035 118.860 118.700 0.208 0.000 3.355 236 N HA 0.442 5.182 4.740 -0.000 0.000 0.238 236 N C -2.434 173.365 175.510 0.482 0.000 1.466 236 N CA 0.349 53.574 53.050 0.291 0.000 0.882 236 N CB 2.070 40.672 38.487 0.191 0.000 1.406 236 N HN 0.503 nan 8.380 nan 0.000 0.500 237 W N 0.040 121.440 121.300 0.166 0.000 3.146 237 W HA 0.481 5.141 4.660 -0.000 0.000 0.319 237 W C -2.585 174.010 176.519 0.127 0.000 1.258 237 W CA -1.081 56.397 57.345 0.221 0.000 1.189 237 W CB -0.620 29.000 29.460 0.266 0.000 1.412 237 W HN 0.326 nan 8.180 nan 0.000 0.567 238 P HA -0.249 nan 4.420 nan 0.000 0.217 238 P C 1.815 178.827 177.300 -0.480 0.000 1.162 238 P CA 2.821 65.775 63.100 -0.243 0.000 0.901 238 P CB 0.182 31.802 31.700 -0.134 0.000 0.793 239 V N -0.447 118.792 119.914 -1.126 0.000 2.343 239 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 239 V C 2.687 178.391 176.094 -0.650 0.000 1.051 239 V CA 1.847 63.562 62.300 -0.974 0.000 1.036 239 V CB -1.316 29.724 31.823 -1.305 0.000 0.654 239 V HN 0.186 nan 8.190 nan 0.000 0.451 240 Q N 0.125 119.408 119.800 -0.861 0.000 2.096 240 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 240 Q C 1.989 177.923 176.000 -0.110 0.000 0.982 240 Q CA 1.943 57.620 55.803 -0.210 0.000 0.850 240 Q CB -0.265 28.512 28.738 0.066 0.000 0.901 240 Q HN 0.653 nan 8.270 nan 0.000 0.422 241 A N -0.527 122.206 122.820 -0.146 0.000 2.261 241 A HA 0.236 4.556 4.320 -0.000 0.000 0.208 241 A C 1.283 178.862 177.584 -0.009 0.000 1.223 241 A CA 0.857 52.864 52.037 -0.050 0.000 0.833 241 A CB -0.656 18.316 19.000 -0.047 0.000 0.830 241 A HN 0.620 nan 8.150 nan 0.000 0.483 242 G N -1.480 107.306 108.800 -0.024 0.000 2.162 242 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 242 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 242 G C 0.095 175.096 174.900 0.169 0.000 0.976 242 G CA 0.465 45.603 45.100 0.064 0.000 0.655 242 G HN 0.841 nan 8.290 nan 0.000 0.533 243 H N 1.215 120.289 119.070 0.007 0.000 2.469 243 H HA 0.493 5.049 4.556 -0.000 0.000 0.342 243 H C -2.413 172.930 175.328 0.024 0.000 1.115 243 H CA -1.510 54.594 56.048 0.093 0.000 1.204 243 H CB 2.634 32.384 29.762 -0.019 0.000 1.492 243 H HN 0.125 nan 8.280 nan 0.000 0.499 244 P HA -0.044 nan 4.420 nan 0.000 0.269 244 P C 0.144 177.504 177.300 0.100 0.000 1.209 244 P CA -0.226 62.892 63.100 0.030 0.000 0.776 244 P CB 0.746 32.453 31.700 0.012 0.000 0.876 245 C N 4.125 123.455 119.300 0.049 0.000 2.653 245 C HA 0.130 4.590 4.460 -0.000 0.000 0.421 245 C C 2.030 176.999 174.990 -0.036 0.000 1.334 245 C CA -0.165 58.870 59.018 0.028 0.000 1.885 245 C CB -1.687 26.108 27.740 0.092 0.000 2.645 245 C HN 0.515 nan 8.230 nan 0.000 0.601 246 L N 4.963 126.085 121.223 -0.169 0.000 2.558 246 L HA 0.252 4.592 4.340 -0.000 0.000 0.225 246 L C 2.002 178.742 176.870 -0.217 0.000 1.128 246 L CA 0.790 55.456 54.840 -0.290 0.000 0.868 246 L CB -0.798 40.835 42.059 -0.710 0.000 1.006 246 L HN 1.107 nan 8.230 nan 0.000 0.454 247 G N 0.630 109.288 108.800 -0.236 0.000 2.225 247 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 247 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 247 G C 0.868 175.406 174.900 -0.604 0.000 1.060 247 G CA 0.317 45.278 45.100 -0.231 0.000 0.833 247 G HN 0.584 nan 8.290 nan 0.000 0.498 248 C N -0.499 118.245 119.300 -0.926 0.000 2.491 248 C HA 0.414 4.873 4.460 -0.000 0.000 0.277 248 C C 2.737 177.311 174.990 -0.694 0.000 1.455 248 C CA 1.195 59.182 59.018 -1.717 0.000 1.758 248 C CB -0.902 26.148 27.740 -1.150 0.000 1.745 248 C HN 1.340 nan 8.230 nan 0.000 0.558 249 S N -0.515 115.023 115.700 -0.270 0.000 2.575 249 S HA 0.165 4.635 4.470 -0.000 0.000 0.215 249 S C 0.203 174.808 174.600 0.008 0.000 0.966 249 S CA 0.056 58.252 58.200 -0.007 0.000 0.911 249 S CB -0.371 62.918 63.200 0.148 0.000 0.780 249 S HN 0.682 nan 8.310 nan 0.000 0.514 250 E N 2.578 122.756 120.200 -0.036 0.000 2.214 250 E HA 0.455 4.805 4.350 -0.000 0.000 0.274 250 E C -2.909 173.646 176.600 -0.074 0.000 0.977 250 E CA -2.895 53.469 56.400 -0.061 0.000 0.827 250 E CB 0.882 30.575 29.700 -0.013 0.000 1.130 250 E HN 0.158 nan 8.360 nan 0.000 0.394 251 P HA -0.009 nan 4.420 nan 0.000 0.264 251 P C -0.639 176.609 177.300 -0.087 0.000 1.193 251 P CA 0.270 63.068 63.100 -0.503 0.000 0.763 251 P CB 0.272 31.540 31.700 -0.720 0.000 0.810 252 D N 1.245 121.662 120.400 0.030 0.000 2.811 252 D HA -0.237 4.403 4.640 -0.000 0.000 0.231 252 D C 0.668 176.957 176.300 -0.017 0.000 1.157 252 D CA 0.780 54.797 54.000 0.028 0.000 0.716 252 D CB -1.773 39.042 40.800 0.025 0.000 1.077 252 D HN 0.524 nan 8.370 nan 0.000 0.428 253 F N -2.036 117.879 119.950 -0.058 0.000 2.333 253 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 253 F C 1.999 177.736 175.800 -0.104 0.000 1.083 253 F CA 0.254 58.181 58.000 -0.123 0.000 1.395 253 F CB -0.903 37.977 39.000 -0.200 0.000 1.056 253 F HN 0.058 nan 8.300 nan 0.000 0.529 254 W N 1.301 122.230 121.300 -0.618 0.000 2.364 254 W HA -0.123 4.537 4.660 -0.000 0.000 0.281 254 W C 1.513 177.897 176.519 -0.224 0.000 1.219 254 W CA 1.162 58.281 57.345 -0.377 0.000 1.220 254 W CB -0.226 28.995 29.460 -0.399 0.000 1.127 254 W HN 0.060 nan 8.180 nan 0.000 0.556 255 D N -2.186 118.227 120.400 0.022 0.000 2.449 255 D HA -0.007 4.633 4.640 -0.000 0.000 0.210 255 D C 1.990 178.271 176.300 -0.031 0.000 1.094 255 D CA 1.394 55.387 54.000 -0.012 0.000 0.846 255 D CB -0.058 40.745 40.800 0.006 0.000 1.003 255 D HN 0.168 nan 8.370 nan 0.000 0.504 256 T N -2.377 112.170 114.554 -0.012 0.000 3.014 256 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 256 T C 1.518 176.213 174.700 -0.008 0.000 1.060 256 T CA 0.074 62.171 62.100 -0.005 0.000 1.040 256 T CB 0.250 69.127 68.868 0.015 0.000 0.971 256 T HN -0.138 nan 8.240 nan 0.000 0.497 257 M N 2.453 122.047 119.600 -0.010 0.000 2.308 257 M HA 0.252 4.732 4.480 -0.000 0.000 0.269 257 M C 0.549 176.741 176.300 -0.180 0.000 1.040 257 M CA 0.309 55.614 55.300 0.008 0.000 1.024 257 M CB 0.200 32.922 32.600 0.203 0.000 1.465 257 M HN 0.352 nan 8.290 nan 0.000 0.517 258 T N 0.047 114.382 114.554 -0.365 0.000 2.918 258 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 258 T C -2.508 172.059 174.700 -0.223 0.000 1.001 258 T CA -1.504 60.293 62.100 -0.505 0.000 1.041 258 T CB 0.739 69.247 68.868 -0.601 0.000 1.028 258 T HN -0.025 nan 8.240 nan 0.000 0.511 259 P HA 0.234 nan 4.420 nan 0.000 0.272 259 P C 0.114 177.310 177.300 -0.172 0.000 1.223 259 P CA -0.554 62.435 63.100 -0.185 0.000 0.784 259 P CB 0.255 31.931 31.700 -0.041 0.000 0.923 260 F N -0.281 119.624 119.950 -0.076 0.000 2.234 260 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 260 F C 1.499 177.140 175.800 -0.265 0.000 1.087 260 F CA 1.317 59.191 58.000 -0.209 0.000 1.340 260 F CB -0.875 37.927 39.000 -0.330 0.000 1.031 260 F HN 0.334 nan 8.300 nan 0.000 0.500 261 Y N -0.081 120.342 120.300 0.204 0.000 2.537 261 Y HA 0.276 4.826 4.550 -0.000 0.000 0.303 261 Y C 0.374 176.281 175.900 0.011 0.000 1.176 261 Y CA -0.470 57.697 58.100 0.112 0.000 1.273 261 Y CB -0.711 37.837 38.460 0.146 0.000 1.110 261 Y HN 0.042 nan 8.280 nan 0.000 0.518 262 E N -0.914 119.330 120.200 0.073 0.000 2.445 262 E HA 0.333 4.683 4.350 -0.000 0.000 0.273 262 E C -0.082 176.461 176.600 -0.096 0.000 0.961 262 E CA -0.620 55.768 56.400 -0.020 0.000 0.807 262 E CB 1.361 31.058 29.700 -0.005 0.000 1.362 262 E HN -0.070 nan 8.360 nan 0.000 0.453 263 Q N -0.202 119.512 119.800 -0.144 0.000 2.159 263 Q HA 0.259 4.599 4.340 -0.000 0.000 0.217 263 Q C 0.101 176.051 176.000 -0.083 0.000 0.818 263 Q CA -0.125 55.579 55.803 -0.165 0.000 1.008 263 Q CB 1.566 30.121 28.738 -0.305 0.000 1.148 263 Q HN 0.589 nan 8.270 nan 0.000 0.491 264 G N 0.000 108.763 108.800 -0.061 0.000 5.446 264 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 264 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 264 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925