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 3cus_1_A 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 TKGIPDLDEN 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 0.000 177.615 177.584 0.051 0.000 1.274 3 A CA 0.000 52.059 52.037 0.037 0.000 0.836 3 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 4 K N 3.364 123.793 120.400 0.049 0.000 2.297 4 K HA 0.300 4.593 4.320 -0.044 0.000 0.286 4 K C 0.048 176.703 176.600 0.091 0.000 1.053 4 K CA -0.406 55.922 56.287 0.069 0.000 0.940 4 K CB 0.392 32.921 32.500 0.049 0.000 1.019 4 K HN 0.833 nan 8.250 nan 0.000 0.475 5 H N 4.949 124.036 119.070 0.028 0.000 2.886 5 H HA 0.109 4.639 4.556 -0.044 0.000 0.329 5 H C -0.823 174.531 175.328 0.042 0.000 1.044 5 H CA 0.344 56.414 56.048 0.036 0.000 1.456 5 H CB 0.568 30.353 29.762 0.037 0.000 1.464 5 H HN 0.608 nan 8.280 nan 0.000 0.573 6 R N 5.622 125.889 120.500 -0.388 0.000 2.460 6 R HA 0.286 4.600 4.340 -0.044 0.000 0.303 6 R C -2.438 173.690 176.300 -0.288 0.000 0.968 6 R CA -1.938 54.033 56.100 -0.216 0.000 0.889 6 R CB 1.128 31.355 30.300 -0.122 0.000 1.123 6 R HN 0.547 nan 8.270 nan 0.000 0.455 7 P HA -0.059 nan 4.420 nan 0.000 0.264 7 P C -0.413 176.971 177.300 0.140 0.000 1.193 7 P CA 0.109 63.298 63.100 0.148 0.000 0.763 7 P CB 0.834 32.644 31.700 0.184 0.000 0.810 8 S N 2.734 118.565 115.700 0.218 0.000 2.533 8 S HA 0.236 4.680 4.470 -0.044 0.000 0.282 8 S C -0.268 174.515 174.600 0.305 0.000 1.304 8 S CA -0.345 57.987 58.200 0.221 0.000 1.063 8 S CB -0.254 63.096 63.200 0.249 0.000 0.881 8 S HN 0.165 nan 8.310 nan 0.000 0.493 9 V N 6.264 126.330 119.914 0.253 0.000 2.487 9 V HA 0.458 4.552 4.120 -0.044 0.000 0.298 9 V C -0.416 175.845 176.094 0.279 0.000 1.028 9 V CA -0.750 61.724 62.300 0.290 0.000 0.860 9 V CB 1.856 33.832 31.823 0.254 0.000 0.991 9 V HN 0.726 nan 8.190 nan 0.000 0.427 10 V N 4.258 124.338 119.914 0.277 0.000 2.435 10 V HA 0.468 4.562 4.120 -0.044 0.000 0.290 10 V C -0.831 175.462 176.094 0.332 0.000 1.030 10 V CA -0.545 61.902 62.300 0.245 0.000 0.881 10 V CB 1.905 33.737 31.823 0.015 0.000 0.983 10 V HN 0.882 nan 8.190 nan 0.000 0.445 11 W N 6.983 128.403 121.300 0.199 0.000 2.475 11 W HA 0.645 5.276 4.660 -0.049 0.000 0.320 11 W C -1.598 175.006 176.519 0.142 0.000 1.022 11 W CA -1.261 56.154 57.345 0.118 0.000 1.240 11 W CB 1.452 30.955 29.460 0.072 0.000 1.328 11 W HN 0.401 nan 8.180 nan 0.000 0.439 12 L N 5.801 127.252 121.223 0.380 0.000 2.325 12 L HA 0.337 4.651 4.340 -0.044 0.000 0.278 12 L C -0.534 176.448 176.870 0.187 0.000 1.023 12 L CA -0.999 54.034 54.840 0.322 0.000 0.811 12 L CB 1.635 43.811 42.059 0.195 0.000 1.249 12 L HN 0.289 nan 8.230 nan 0.000 0.431 13 H N 1.444 120.700 119.070 0.310 0.000 2.551 13 H HA 0.384 4.912 4.556 -0.046 0.000 0.321 13 H C -0.522 174.901 175.328 0.159 0.000 1.028 13 H CA -0.337 55.844 56.048 0.223 0.000 1.215 13 H CB 1.227 31.081 29.762 0.153 0.000 1.414 13 H HN 0.597 nan 8.280 nan 0.000 0.480 14 N N 1.303 120.139 118.700 0.227 0.000 1.908 14 N HA 0.477 5.191 4.740 -0.044 0.000 0.154 14 N C -0.376 175.219 175.510 0.142 0.000 1.371 14 N CA -0.681 52.466 53.050 0.161 0.000 1.044 14 N CB 0.480 39.037 38.487 0.117 0.000 1.216 14 N HN 0.470 nan 8.380 nan 0.000 0.331 15 A N 0.865 123.752 122.820 0.113 0.000 2.391 15 A HA 0.484 4.778 4.320 -0.044 0.000 0.316 15 A C -0.984 176.658 177.584 0.097 0.000 1.381 15 A CA 0.042 52.136 52.037 0.096 0.000 0.998 15 A CB -0.605 18.444 19.000 0.081 0.000 1.147 15 A HN 0.573 nan 8.150 nan 0.000 0.545 16 E N 0.058 120.320 120.200 0.103 0.000 2.437 16 E HA 0.411 4.735 4.350 -0.044 0.000 0.280 16 E C -0.069 176.587 176.600 0.094 0.000 1.044 16 E CA -0.196 56.274 56.400 0.117 0.000 0.826 16 E CB 0.222 30.026 29.700 0.173 0.000 1.358 16 E HN 0.635 nan 8.360 nan 0.000 0.459 17 C N -1.102 118.255 119.300 0.096 0.000 3.183 17 C HA 0.465 4.899 4.460 -0.044 0.000 0.285 17 C C 0.667 175.695 174.990 0.063 0.000 1.313 17 C CA 0.529 59.586 59.018 0.066 0.000 1.711 17 C CB -1.246 26.532 27.740 0.064 0.000 2.135 17 C HN 0.834 nan 8.230 nan 0.000 0.651 18 T N 0.141 114.757 114.554 0.103 0.000 6.386 18 T HA -0.188 4.136 4.350 -0.044 0.000 0.278 18 T C 1.203 175.952 174.700 0.081 0.000 2.163 18 T CA 1.390 63.548 62.100 0.096 0.000 3.541 18 T CB -2.037 66.827 68.868 -0.007 0.000 1.383 18 T HN 0.936 nan 8.240 nan 0.000 1.186 19 G N -0.393 108.459 108.800 0.086 0.000 2.443 19 G HA2 -0.115 3.819 3.960 -0.044 0.000 0.219 19 G HA3 -0.115 3.819 3.960 -0.044 0.000 0.219 19 G C 1.690 176.640 174.900 0.084 0.000 1.131 19 G CA 1.246 46.391 45.100 0.074 0.000 0.775 19 G HN 0.704 nan 8.290 nan 0.000 0.547 20 C N 0.246 119.611 119.300 0.109 0.000 2.466 20 C HA 0.027 4.461 4.460 -0.044 0.000 0.278 20 C C 3.187 178.255 174.990 0.130 0.000 1.288 20 C CA 1.354 60.427 59.018 0.092 0.000 1.722 20 C CB -0.877 26.904 27.740 0.069 0.000 2.017 20 C HN 0.417 nan 8.230 nan 0.000 0.488 21 T N 0.849 115.518 114.554 0.191 0.000 2.684 21 T HA -0.168 4.156 4.350 -0.044 0.000 0.267 21 T C 1.771 176.483 174.700 0.020 0.000 1.036 21 T CA 1.458 63.601 62.100 0.073 0.000 1.148 21 T CB -0.277 68.579 68.868 -0.020 0.000 0.863 21 T HN 0.570 nan 8.240 nan 0.000 0.436 22 E N 1.045 121.264 120.200 0.032 0.000 2.051 22 E HA -0.098 4.225 4.350 -0.044 0.000 0.192 22 E C 2.625 179.257 176.600 0.054 0.000 0.991 22 E CA 1.190 57.607 56.400 0.028 0.000 0.799 22 E CB -0.533 29.181 29.700 0.024 0.000 0.748 22 E HN 0.501 nan 8.360 nan 0.000 0.449 23 A N 1.897 124.758 122.820 0.069 0.000 1.873 23 A HA -0.220 4.073 4.320 -0.044 0.000 0.218 23 A C 2.506 180.154 177.584 0.108 0.000 1.193 23 A CA 2.673 54.766 52.037 0.093 0.000 0.629 23 A CB -0.890 18.169 19.000 0.098 0.000 0.826 23 A HN 0.300 nan 8.150 nan 0.000 0.447 24 A N 0.533 123.422 122.820 0.114 0.000 1.892 24 A HA -0.187 4.107 4.320 -0.044 0.000 0.218 24 A C 2.078 179.769 177.584 0.179 0.000 1.188 24 A CA 1.845 54.008 52.037 0.210 0.000 0.631 24 A CB -0.944 18.241 19.000 0.309 0.000 0.822 24 A HN 1.191 nan 8.150 nan 0.000 0.447 25 I N -4.076 116.561 120.570 0.111 0.000 3.444 25 I HA 0.012 4.155 4.170 -0.044 0.000 0.287 25 I C 1.288 177.456 176.117 0.084 0.000 1.302 25 I CA 0.479 61.833 61.300 0.090 0.000 1.368 25 I CB -0.112 37.917 38.000 0.048 0.000 1.048 25 I HN 0.009 nan 8.210 nan 0.000 0.487 26 R N 1.159 121.704 120.500 0.075 0.000 2.310 26 R HA 0.148 4.462 4.340 -0.044 0.000 0.202 26 R C 0.836 177.128 176.300 -0.013 0.000 0.933 26 R CA 0.103 56.234 56.100 0.051 0.000 1.054 26 R CB -0.948 29.394 30.300 0.070 0.000 0.985 26 R HN 0.347 nan 8.270 nan 0.000 0.489 27 T N 1.447 115.995 114.554 -0.010 0.000 2.934 27 T HA 0.128 4.452 4.350 -0.044 0.000 0.306 27 T C 1.395 175.893 174.700 -0.335 0.000 1.042 27 T CA 0.052 62.096 62.100 -0.093 0.000 1.145 27 T CB 0.368 69.230 68.868 -0.009 0.000 0.982 27 T HN 0.408 nan 8.240 nan 0.000 0.544 28 I N 1.318 121.622 120.570 -0.443 0.000 4.240 28 I HA 0.544 4.688 4.170 -0.044 0.000 0.331 28 I C 0.527 176.372 176.117 -0.454 0.000 1.381 28 I CA -0.311 60.457 61.300 -0.887 0.000 1.136 28 I CB 0.335 37.902 38.000 -0.722 0.000 1.137 28 I HN 0.354 nan 8.210 nan 0.000 0.411 29 K N 3.925 124.190 120.400 -0.225 0.000 2.753 29 K HA 0.470 4.764 4.320 -0.044 0.000 0.185 29 K C -2.588 173.979 176.600 -0.055 0.000 1.071 29 K CA -1.499 54.729 56.287 -0.098 0.000 0.999 29 K CB 1.178 33.633 32.500 -0.074 0.000 1.244 29 K HN 0.145 nan 8.250 nan 0.000 0.594 30 P HA 0.188 nan 4.420 nan 0.000 0.284 30 P C -0.483 176.813 177.300 -0.006 0.000 1.292 30 P CA -0.470 62.642 63.100 0.019 0.000 0.800 30 P CB 0.715 32.451 31.700 0.061 0.000 1.188 31 Y N -0.605 119.710 120.300 0.024 0.000 2.385 31 Y HA -0.005 4.519 4.550 -0.044 0.000 0.346 31 Y C 2.117 178.040 175.900 0.038 0.000 1.270 31 Y CA 0.124 58.242 58.100 0.031 0.000 1.472 31 Y CB 0.054 38.528 38.460 0.024 0.000 1.354 31 Y HN 0.191 nan 8.280 nan 0.000 0.611 32 I N 1.540 122.238 120.570 0.214 0.000 2.286 32 I HA -0.285 3.858 4.170 -0.044 0.000 0.248 32 I C 2.030 178.218 176.117 0.119 0.000 1.115 32 I CA 1.751 63.138 61.300 0.145 0.000 1.392 32 I CB -0.551 37.524 38.000 0.126 0.000 1.065 32 I HN 0.838 nan 8.210 nan 0.000 0.418 33 D N 1.002 121.473 120.400 0.118 0.000 2.104 33 D HA -0.232 4.382 4.640 -0.044 0.000 0.194 33 D C 2.045 178.385 176.300 0.068 0.000 0.994 33 D CA 1.651 55.694 54.000 0.071 0.000 0.830 33 D CB -0.974 39.850 40.800 0.040 0.000 0.959 33 D HN 0.397 nan 8.370 nan 0.000 0.452 34 A N 0.638 123.511 122.820 0.088 0.000 1.902 34 A HA -0.095 4.199 4.320 -0.044 0.000 0.217 34 A C 2.353 179.974 177.584 0.061 0.000 1.181 34 A CA 1.618 53.698 52.037 0.072 0.000 0.623 34 A CB -1.001 18.054 19.000 0.091 0.000 0.818 34 A HN 0.281 nan 8.150 nan 0.000 0.443 35 L N 0.464 121.731 121.223 0.073 0.000 2.013 35 L HA -0.185 4.129 4.340 -0.044 0.000 0.212 35 L C 2.304 179.206 176.870 0.054 0.000 1.073 35 L CA 2.506 57.381 54.840 0.059 0.000 0.753 35 L CB -0.409 41.694 42.059 0.074 0.000 0.890 35 L HN 0.627 nan 8.230 nan 0.000 0.432 36 I N -4.394 116.214 120.570 0.063 0.000 3.226 36 I HA -0.049 4.095 4.170 -0.044 0.000 0.277 36 I C 1.693 177.832 176.117 0.037 0.000 1.243 36 I CA 0.739 62.073 61.300 0.057 0.000 1.459 36 I CB -0.188 37.851 38.000 0.064 0.000 1.093 36 I HN 0.167 nan 8.210 nan 0.000 0.453 37 L N 0.612 121.855 121.223 0.033 0.000 2.354 37 L HA 0.164 4.478 4.340 -0.044 0.000 0.212 37 L C 1.435 178.315 176.870 0.016 0.000 1.091 37 L CA 0.527 55.380 54.840 0.022 0.000 0.828 37 L CB -0.250 41.822 42.059 0.021 0.000 0.973 37 L HN 0.205 nan 8.230 nan 0.000 0.461 38 D N -1.931 118.481 120.400 0.020 0.000 2.469 38 D HA 0.044 4.658 4.640 -0.044 0.000 0.240 38 D C 1.742 178.046 176.300 0.008 0.000 1.087 38 D CA 0.696 54.705 54.000 0.014 0.000 0.876 38 D CB 0.715 41.525 40.800 0.018 0.000 1.160 38 D HN 0.081 nan 8.370 nan 0.000 0.497 39 T N 0.908 115.468 114.554 0.009 0.000 3.071 39 T HA 0.242 4.566 4.350 -0.044 0.000 0.239 39 T C 1.207 175.903 174.700 -0.007 0.000 0.997 39 T CA 0.088 62.187 62.100 -0.001 0.000 1.134 39 T CB 0.909 69.775 68.868 -0.004 0.000 0.928 39 T HN 0.152 nan 8.240 nan 0.000 0.453 40 I N -1.450 119.124 120.570 0.006 0.000 3.067 40 I HA 0.789 4.932 4.170 -0.044 0.000 0.312 40 I C -0.820 175.307 176.117 0.017 0.000 1.073 40 I CA -1.074 60.234 61.300 0.014 0.000 1.016 40 I CB 2.369 40.392 38.000 0.039 0.000 1.227 40 I HN -0.143 nan 8.210 nan 0.000 0.456 41 S N 3.349 119.062 115.700 0.023 0.000 2.528 41 S HA 0.426 4.870 4.470 -0.044 0.000 0.303 41 S C -0.716 173.937 174.600 0.089 0.000 1.123 41 S CA -0.581 57.635 58.200 0.027 0.000 1.138 41 S CB 0.277 63.461 63.200 -0.026 0.000 0.984 41 S HN 0.519 nan 8.310 nan 0.000 0.474 42 L N 5.254 126.539 121.223 0.104 0.000 2.363 42 L HA 0.439 4.753 4.340 -0.044 0.000 0.286 42 L C 0.258 177.206 176.870 0.130 0.000 1.106 42 L CA 0.622 55.553 54.840 0.151 0.000 0.859 42 L CB 0.400 42.550 42.059 0.152 0.000 1.223 42 L HN 0.547 nan 8.230 nan 0.000 0.446 43 D N 3.806 124.303 120.400 0.162 0.000 2.389 43 D HA 0.059 4.673 4.640 -0.044 0.000 0.206 43 D C -0.845 175.588 176.300 0.221 0.000 1.055 43 D CA 0.695 54.784 54.000 0.148 0.000 0.856 43 D CB 0.320 41.193 40.800 0.122 0.000 0.957 43 D HN 0.462 nan 8.370 nan 0.000 0.509 44 Y N 0.635 120.989 120.300 0.089 0.000 2.442 44 Y HA 0.362 4.885 4.550 -0.045 0.000 0.330 44 Y C -1.645 174.330 175.900 0.126 0.000 1.100 44 Y CA -0.588 57.564 58.100 0.087 0.000 1.034 44 Y CB 1.550 40.054 38.460 0.073 0.000 1.285 44 Y HN -0.363 nan 8.280 nan 0.000 0.440 45 Q N 5.295 124.865 119.800 -0.384 0.000 3.091 45 Q HA 0.122 4.435 4.340 -0.044 0.000 0.203 45 Q C -0.348 175.426 176.000 -0.376 0.000 0.768 45 Q CA -0.038 55.599 55.803 -0.277 0.000 0.955 45 Q CB 1.286 29.896 28.738 -0.213 0.000 1.533 45 Q HN 1.093 nan 8.270 nan 0.000 0.472 46 E N -0.044 119.925 120.200 -0.385 0.000 2.130 46 E HA -0.173 4.151 4.350 -0.044 0.000 0.196 46 E C 1.016 177.426 176.600 -0.317 0.000 0.998 46 E CA 2.201 58.385 56.400 -0.359 0.000 0.806 46 E CB 0.407 29.965 29.700 -0.237 0.000 0.738 46 E HN 0.573 nan 8.360 nan 0.000 0.459 47 T N 0.959 115.287 114.554 -0.376 0.000 2.788 47 T HA -0.129 4.194 4.350 -0.044 0.000 0.268 47 T C 1.994 176.563 174.700 -0.219 0.000 1.044 47 T CA 1.534 63.442 62.100 -0.320 0.000 1.139 47 T CB -0.156 68.507 68.868 -0.342 0.000 0.867 47 T HN 0.385 nan 8.240 nan 0.000 0.454 48 I N -1.727 118.717 120.570 -0.210 0.000 4.403 48 I HA 0.399 4.543 4.170 -0.044 0.000 0.331 48 I C 0.660 176.702 176.117 -0.125 0.000 1.327 48 I CA -0.677 60.533 61.300 -0.150 0.000 1.175 48 I CB -0.139 37.779 38.000 -0.136 0.000 1.165 48 I HN 0.095 nan 8.210 nan 0.000 0.413 49 M N 1.249 120.757 119.600 -0.153 0.000 2.248 49 M HA 0.498 4.951 4.480 -0.044 0.000 0.337 49 M C 1.179 177.427 176.300 -0.086 0.000 1.121 49 M CA 0.719 55.947 55.300 -0.120 0.000 1.155 49 M CB 1.190 33.690 32.600 -0.167 0.000 1.514 49 M HN 0.084 nan 8.290 nan 0.000 0.452 50 A N 3.284 126.073 122.820 -0.051 0.000 1.872 50 A HA 0.303 4.596 4.320 -0.044 0.000 0.214 50 A C 1.353 178.922 177.584 -0.026 0.000 1.187 50 A CA 1.145 53.162 52.037 -0.034 0.000 0.614 50 A CB -0.899 18.091 19.000 -0.018 0.000 0.826 50 A HN 1.040 nan 8.150 nan 0.000 0.442 51 A N -0.720 122.091 122.820 -0.015 0.000 2.425 51 A HA 0.577 4.871 4.320 -0.044 0.000 0.242 51 A C 0.360 177.942 177.584 -0.004 0.000 1.077 51 A CA 0.369 52.408 52.037 0.004 0.000 0.781 51 A CB -0.074 18.946 19.000 0.033 0.000 1.020 51 A HN 1.539 nan 8.150 nan 0.000 0.494 52 A N 0.255 123.080 122.820 0.008 0.000 2.485 52 A HA 0.874 5.168 4.320 -0.044 0.000 0.292 52 A C 0.922 178.524 177.584 0.029 0.000 1.147 52 A CA 0.251 52.292 52.037 0.008 0.000 0.750 52 A CB 0.411 19.407 19.000 -0.006 0.000 1.331 52 A HN 2.822 nan 8.150 nan 0.000 0.419 53 G N 0.249 109.069 108.800 0.033 0.000 2.634 53 G HA2 -0.333 3.600 3.960 -0.044 0.000 0.309 53 G HA3 -0.333 3.600 3.960 -0.044 0.000 0.309 53 G C 0.773 175.707 174.900 0.056 0.000 1.265 53 G CA 1.049 46.172 45.100 0.038 0.000 0.998 53 G HN 0.942 nan 8.290 nan 0.000 0.551 54 E N 0.475 120.700 120.200 0.041 0.000 2.160 54 E HA -0.056 4.268 4.350 -0.044 0.000 0.195 54 E C 3.014 179.645 176.600 0.052 0.000 0.991 54 E CA 1.381 57.807 56.400 0.042 0.000 0.810 54 E CB -0.306 29.409 29.700 0.025 0.000 0.742 54 E HN 0.685 nan 8.360 nan 0.000 0.466 55 A N 1.456 124.306 122.820 0.049 0.000 1.877 55 A HA -0.150 4.144 4.320 -0.044 0.000 0.216 55 A C 2.395 180.031 177.584 0.088 0.000 1.186 55 A CA 1.778 53.849 52.037 0.056 0.000 0.620 55 A CB -0.656 18.368 19.000 0.040 0.000 0.822 55 A HN 0.310 nan 8.150 nan 0.000 0.443 56 A N -0.525 122.358 122.820 0.106 0.000 1.902 56 A HA -0.177 4.117 4.320 -0.044 0.000 0.217 56 A C 2.025 179.773 177.584 0.273 0.000 1.181 56 A CA 1.814 53.964 52.037 0.188 0.000 0.623 56 A CB -0.585 18.510 19.000 0.159 0.000 0.818 56 A HN 0.666 nan 8.150 nan 0.000 0.443 57 E N -0.221 120.088 120.200 0.182 0.000 2.118 57 E HA -0.153 4.171 4.350 -0.044 0.000 0.195 57 E C 2.040 178.694 176.600 0.090 0.000 0.992 57 E CA 1.099 57.575 56.400 0.125 0.000 0.804 57 E CB -0.223 29.537 29.700 0.101 0.000 0.741 57 E HN 0.563 nan 8.360 nan 0.000 0.458 58 A N 0.803 123.679 122.820 0.094 0.000 1.968 58 A HA 0.054 4.348 4.320 -0.044 0.000 0.217 58 A C 2.333 179.991 177.584 0.123 0.000 1.169 58 A CA 1.288 53.382 52.037 0.094 0.000 0.638 58 A CB -0.523 18.516 19.000 0.065 0.000 0.812 58 A HN 0.388 nan 8.150 nan 0.000 0.446 59 A N -0.100 122.799 122.820 0.133 0.000 1.908 59 A HA -0.078 4.216 4.320 -0.044 0.000 0.218 59 A C 2.116 179.768 177.584 0.113 0.000 1.181 59 A CA 1.788 53.911 52.037 0.144 0.000 0.627 59 A CB -0.667 18.448 19.000 0.191 0.000 0.818 59 A HN 0.673 nan 8.150 nan 0.000 0.445 60 L N -0.563 120.694 121.223 0.056 0.000 1.970 60 L HA -0.214 4.100 4.340 -0.044 0.000 0.212 60 L C 2.385 179.170 176.870 -0.141 0.000 1.071 60 L CA 3.044 57.743 54.840 -0.235 0.000 0.751 60 L CB -1.106 40.564 42.059 -0.648 0.000 0.889 60 L HN 0.648 nan 8.230 nan 0.000 0.432 61 H N -0.865 118.127 119.070 -0.131 0.000 2.319 61 H HA -0.231 4.298 4.556 -0.044 0.000 0.297 61 H C 2.251 177.540 175.328 -0.065 0.000 1.097 61 H CA 2.481 58.473 56.048 -0.093 0.000 1.285 61 H CB -0.104 29.626 29.762 -0.052 0.000 1.368 61 H HN 0.549 nan 8.280 nan 0.000 0.495 62 Q N -0.258 119.529 119.800 -0.021 0.000 2.061 62 Q HA -0.179 4.135 4.340 -0.044 0.000 0.204 62 Q C 2.612 178.557 176.000 -0.091 0.000 0.984 62 Q CA 1.486 57.257 55.803 -0.053 0.000 0.846 62 Q CB -0.233 28.531 28.738 0.044 0.000 0.902 62 Q HN 0.657 nan 8.270 nan 0.000 0.421 63 A N 0.762 123.530 122.820 -0.086 0.000 1.877 63 A HA -0.177 4.116 4.320 -0.044 0.000 0.216 63 A C 2.039 179.479 177.584 -0.241 0.000 1.186 63 A CA 1.258 53.227 52.037 -0.114 0.000 0.620 63 A CB -0.763 18.172 19.000 -0.108 0.000 0.822 63 A HN 0.325 nan 8.150 nan 0.000 0.443 64 L N -0.621 120.385 121.223 -0.362 0.000 2.191 64 L HA -0.111 4.203 4.340 -0.044 0.000 0.212 64 L C 1.733 178.533 176.870 -0.117 0.000 1.103 64 L CA 0.945 55.545 54.840 -0.401 0.000 0.769 64 L CB -0.377 41.486 42.059 -0.327 0.000 0.908 64 L HN 0.349 nan 8.230 nan 0.000 0.438 65 E N 0.377 120.460 120.200 -0.195 0.000 2.463 65 E HA 0.127 4.451 4.350 -0.044 0.000 0.193 65 E C 0.942 177.517 176.600 -0.042 0.000 1.041 65 E CA 0.018 56.333 56.400 -0.142 0.000 0.879 65 E CB 0.241 29.762 29.700 -0.299 0.000 0.997 65 E HN 0.278 nan 8.360 nan 0.000 0.478 66 G N 1.595 110.400 108.800 0.010 0.000 2.305 66 G HA2 -0.105 3.828 3.960 -0.044 0.000 0.243 66 G HA3 -0.105 3.828 3.960 -0.044 0.000 0.243 66 G C 0.882 175.819 174.900 0.063 0.000 1.288 66 G CA -0.148 44.988 45.100 0.059 0.000 0.901 66 G HN -0.052 nan 8.290 nan 0.000 0.516 67 K N 0.717 121.139 120.400 0.037 0.000 2.211 67 K HA -0.041 4.253 4.320 -0.044 0.000 0.203 67 K C 1.639 178.236 176.600 -0.006 0.000 1.050 67 K CA 1.113 57.405 56.287 0.008 0.000 0.945 67 K CB 0.255 32.752 32.500 -0.005 0.000 0.732 67 K HN 0.516 nan 8.250 nan 0.000 0.451 68 D N -0.227 120.180 120.400 0.011 0.000 2.339 68 D HA 0.109 4.722 4.640 -0.044 0.000 0.217 68 D C 0.695 177.005 176.300 0.017 0.000 1.050 68 D CA 0.801 54.791 54.000 -0.017 0.000 0.856 68 D CB 0.264 41.016 40.800 -0.080 0.000 0.922 68 D HN 0.282 nan 8.370 nan 0.000 0.518 69 G N 1.172 109.994 108.800 0.037 0.000 2.750 69 G HA2 -0.199 3.735 3.960 -0.044 0.000 0.228 69 G HA3 -0.199 3.735 3.960 -0.044 0.000 0.228 69 G C -0.694 174.267 174.900 0.101 0.000 1.367 69 G CA -0.158 44.931 45.100 -0.019 0.000 0.871 69 G HN 0.317 nan 8.290 nan 0.000 0.560 70 Y N -3.655 116.590 120.300 -0.090 0.000 2.624 70 Y HA 0.739 5.263 4.550 -0.044 0.000 0.334 70 Y C -0.896 174.910 175.900 -0.157 0.000 1.155 70 Y CA -2.147 55.939 58.100 -0.023 0.000 1.046 70 Y CB 0.562 39.042 38.460 0.033 0.000 1.316 70 Y HN 0.770 nan 8.280 nan 0.000 0.457 71 Y N 1.908 122.318 120.300 0.183 0.000 2.387 71 Y HA 0.613 5.136 4.550 -0.045 0.000 0.330 71 Y C -0.585 175.456 175.900 0.234 0.000 1.133 71 Y CA -0.944 57.221 58.100 0.108 0.000 1.152 71 Y CB 1.859 40.355 38.460 0.061 0.000 1.215 71 Y HN 0.676 nan 8.280 nan 0.000 0.466 72 L N 3.087 124.489 121.223 0.298 0.000 2.313 72 L HA 0.686 5.000 4.340 -0.044 0.000 0.283 72 L C -1.279 175.647 176.870 0.094 0.000 1.013 72 L CA -0.657 54.321 54.840 0.229 0.000 0.816 72 L CB 1.223 43.407 42.059 0.208 0.000 1.236 72 L HN 0.413 nan 8.230 nan 0.000 0.419 73 V N 5.765 125.679 119.914 -0.001 0.000 2.435 73 V HA 0.591 4.685 4.120 -0.044 0.000 0.290 73 V C -0.454 175.453 176.094 -0.311 0.000 1.030 73 V CA -0.631 61.517 62.300 -0.253 0.000 0.881 73 V CB 1.813 33.275 31.823 -0.602 0.000 0.983 73 V HN 0.538 nan 8.190 nan 0.000 0.445 74 V N 4.164 123.915 119.914 -0.272 0.000 2.487 74 V HA 0.501 4.595 4.120 -0.044 0.000 0.298 74 V C -0.277 175.699 176.094 -0.198 0.000 1.028 74 V CA -0.629 61.567 62.300 -0.173 0.000 0.860 74 V CB 1.793 33.580 31.823 -0.061 0.000 0.991 74 V HN 0.960 nan 8.190 nan 0.000 0.427 75 E N 3.209 123.340 120.200 -0.115 0.000 2.165 75 E HA 0.645 4.969 4.350 -0.044 0.000 0.266 75 E C -0.026 176.615 176.600 0.067 0.000 0.889 75 E CA 0.204 56.595 56.400 -0.014 0.000 0.756 75 E CB 1.711 31.486 29.700 0.124 0.000 1.131 75 E HN 1.188 nan 8.360 nan 0.000 0.411 76 G N 2.072 110.913 108.800 0.068 0.000 2.629 76 G HA2 0.058 3.991 3.960 -0.044 0.000 0.686 76 G HA3 0.058 3.991 3.960 -0.044 0.000 0.686 76 G C 0.020 174.961 174.900 0.067 0.000 1.232 76 G CA -0.625 44.529 45.100 0.090 0.000 0.803 76 G HN 0.765 nan 8.290 nan 0.000 0.638 77 G N -1.207 107.637 108.800 0.073 0.000 2.557 77 G HA2 0.690 4.624 3.960 -0.044 0.000 0.292 77 G HA3 0.690 4.624 3.960 -0.044 0.000 0.292 77 G C -0.144 174.792 174.900 0.059 0.000 1.237 77 G CA -0.920 44.217 45.100 0.061 0.000 0.978 77 G HN 1.041 nan 8.290 nan 0.000 0.498 78 L N 1.692 122.944 121.223 0.047 0.000 2.298 78 L HA 0.342 4.655 4.340 -0.044 0.000 0.284 78 L C -2.137 174.751 176.870 0.029 0.000 1.013 78 L CA -1.873 52.993 54.840 0.043 0.000 0.824 78 L CB 2.559 44.639 42.059 0.035 0.000 1.221 78 L HN 0.316 nan 8.230 nan 0.000 0.418 79 P HA 0.137 nan 4.420 nan 0.000 0.287 79 P C 0.372 177.652 177.300 -0.033 0.000 1.294 79 P CA -0.340 62.767 63.100 0.012 0.000 0.776 79 P CB 1.283 33.031 31.700 0.079 0.000 0.889 80 T N 0.573 115.072 114.554 -0.091 0.000 3.001 80 T HA 0.165 4.488 4.350 -0.044 0.000 0.251 80 T C 0.943 175.534 174.700 -0.182 0.000 1.040 80 T CA -0.172 61.869 62.100 -0.099 0.000 0.985 80 T CB -0.235 68.592 68.868 -0.068 0.000 1.011 80 T HN 0.253 nan 8.240 nan 0.000 0.509 81 I N 2.407 122.774 120.570 -0.338 0.000 2.892 81 I HA 0.084 4.227 4.170 -0.044 0.000 0.287 81 I C -0.313 175.534 176.117 -0.451 0.000 1.205 81 I CA 0.604 61.603 61.300 -0.501 0.000 1.409 81 I CB 0.217 37.674 38.000 -0.906 0.000 1.367 81 I HN 0.216 nan 8.210 nan 0.000 0.597 82 D N 5.438 125.669 120.400 -0.282 0.000 2.708 82 D HA -0.181 4.433 4.640 -0.044 0.000 0.236 82 D C 0.702 176.988 176.300 -0.024 0.000 1.146 82 D CA 1.450 55.393 54.000 -0.095 0.000 0.662 82 D CB -1.398 39.428 40.800 0.043 0.000 1.059 82 D HN 1.118 nan 8.370 nan 0.000 0.428 83 G N -1.243 107.533 108.800 -0.041 0.000 2.198 83 G HA2 0.005 3.939 3.960 -0.044 0.000 0.260 83 G HA3 0.005 3.939 3.960 -0.044 0.000 0.260 83 G C 1.248 176.156 174.900 0.012 0.000 1.025 83 G CA 0.969 46.066 45.100 -0.004 0.000 0.769 83 G HN 1.639 nan 8.290 nan 0.000 0.507 84 G N -1.407 107.384 108.800 -0.014 0.000 2.162 84 G HA2 -0.344 3.590 3.960 -0.044 0.000 0.260 84 G HA3 -0.344 3.590 3.960 -0.044 0.000 0.260 84 G C 0.977 175.934 174.900 0.095 0.000 0.976 84 G CA 1.302 46.416 45.100 0.024 0.000 0.655 84 G HN 0.997 nan 8.290 nan 0.000 0.533 85 Q N -1.445 118.438 119.800 0.138 0.000 2.436 85 Q HA 0.001 4.314 4.340 -0.044 0.000 0.209 85 Q C 1.774 177.978 176.000 0.341 0.000 0.965 85 Q CA 1.085 57.017 55.803 0.215 0.000 0.910 85 Q CB -0.049 28.814 28.738 0.208 0.000 0.980 85 Q HN 0.757 nan 8.270 nan 0.000 0.491 86 W N 0.483 121.792 121.300 0.015 0.000 3.077 86 W HA 0.208 4.831 4.660 -0.062 0.000 0.245 86 W C 0.682 177.210 176.519 0.016 0.000 1.316 86 W CA 0.186 57.538 57.345 0.011 0.000 1.537 86 W CB 0.092 29.556 29.460 0.007 0.000 1.131 86 W HN -0.091 nan 8.180 nan 0.000 0.695 87 G N 0.545 109.483 108.800 0.230 0.000 2.782 87 G HA2 0.593 4.527 3.960 -0.044 0.000 0.280 87 G HA3 0.593 4.527 3.960 -0.044 0.000 0.280 87 G C -0.918 174.056 174.900 0.123 0.000 1.526 87 G CA -0.630 44.560 45.100 0.149 0.000 1.083 87 G HN -0.216 nan 8.290 nan 0.000 0.552 88 M N 1.701 121.360 119.600 0.100 0.000 2.572 88 M HA 0.596 5.049 4.480 -0.044 0.000 0.299 88 M C -1.102 175.247 176.300 0.082 0.000 1.205 88 M CA -1.054 54.299 55.300 0.088 0.000 0.876 88 M CB 2.809 35.446 32.600 0.061 0.000 1.728 88 M HN 0.169 nan 8.290 nan 0.000 0.458 89 V N 1.156 121.127 119.914 0.095 0.000 2.623 89 V HA 0.601 4.694 4.120 -0.044 0.000 0.304 89 V C 0.385 176.528 176.094 0.082 0.000 1.054 89 V CA -0.333 62.028 62.300 0.101 0.000 0.882 89 V CB 1.613 33.530 31.823 0.155 0.000 1.002 89 V HN 1.126 nan 8.190 nan 0.000 0.424 90 A N 3.395 126.236 122.820 0.035 0.000 2.826 90 A HA 0.053 4.347 4.320 -0.044 0.000 0.274 90 A C 1.738 179.161 177.584 -0.269 0.000 1.443 90 A CA 1.479 53.501 52.037 -0.025 0.000 0.833 90 A CB -1.569 17.487 19.000 0.093 0.000 1.023 90 A HN 2.831 nan 8.150 nan 0.000 0.600 91 G N -2.427 106.238 108.800 -0.224 0.000 2.148 91 G HA2 -0.226 3.708 3.960 -0.044 0.000 0.254 91 G HA3 -0.226 3.708 3.960 -0.044 0.000 0.254 91 G C -0.144 174.516 174.900 -0.399 0.000 0.981 91 G CA 0.730 45.649 45.100 -0.302 0.000 0.670 91 G HN 1.744 nan 8.290 nan 0.000 0.528 92 H N -0.091 119.002 119.070 0.039 0.000 2.495 92 H HA 0.410 4.940 4.556 -0.044 0.000 0.348 92 H C -2.572 172.785 175.328 0.049 0.000 1.113 92 H CA -2.235 53.836 56.048 0.038 0.000 1.195 92 H CB 1.748 31.528 29.762 0.030 0.000 1.521 92 H HN 0.013 nan 8.280 nan 0.000 0.509 93 P HA -0.008 nan 4.420 nan 0.000 0.262 93 P C 1.049 178.420 177.300 0.118 0.000 1.182 93 P CA 0.301 63.474 63.100 0.121 0.000 0.761 93 P CB 0.663 32.420 31.700 0.096 0.000 0.795 94 M N 3.144 122.809 119.600 0.109 0.000 2.108 94 M HA -0.219 4.235 4.480 -0.044 0.000 0.257 94 M C 1.980 178.325 176.300 0.076 0.000 1.071 94 M CA 2.000 57.360 55.300 0.101 0.000 1.093 94 M CB -0.621 32.041 32.600 0.104 0.000 1.345 94 M HN 0.415 nan 8.290 nan 0.000 0.403 95 I N 0.075 120.683 120.570 0.062 0.000 2.208 95 I HA -0.330 3.814 4.170 -0.044 0.000 0.245 95 I C 2.431 178.570 176.117 0.037 0.000 1.097 95 I CA 1.685 63.011 61.300 0.043 0.000 1.363 95 I CB -0.147 37.871 38.000 0.029 0.000 1.051 95 I HN 0.394 nan 8.210 nan 0.000 0.413 96 E N -0.222 120.003 120.200 0.043 0.000 2.051 96 E HA -0.222 4.102 4.350 -0.044 0.000 0.192 96 E C 1.953 178.558 176.600 0.009 0.000 0.991 96 E CA 1.943 58.359 56.400 0.026 0.000 0.799 96 E CB 0.004 29.727 29.700 0.038 0.000 0.748 96 E HN 0.460 nan 8.360 nan 0.000 0.449 97 T N -0.113 114.455 114.554 0.023 0.000 2.857 97 T HA -0.074 4.249 4.350 -0.044 0.000 0.266 97 T C 1.825 176.531 174.700 0.010 0.000 1.048 97 T CA 1.513 63.613 62.100 0.001 0.000 1.139 97 T CB -0.267 68.618 68.868 0.027 0.000 0.874 97 T HN 0.201 nan 8.240 nan 0.000 0.455 98 T N 1.642 116.216 114.554 0.032 0.000 2.857 98 T HA -0.011 4.313 4.350 -0.044 0.000 0.266 98 T C 1.934 176.653 174.700 0.032 0.000 1.048 98 T CA 0.950 63.073 62.100 0.038 0.000 1.139 98 T CB -0.087 68.808 68.868 0.046 0.000 0.874 98 T HN 0.364 nan 8.240 nan 0.000 0.455 99 K N 1.375 121.789 120.400 0.024 0.000 2.009 99 K HA -0.179 4.115 4.320 -0.044 0.000 0.210 99 K C 2.369 178.981 176.600 0.020 0.000 1.049 99 K CA 1.615 57.914 56.287 0.018 0.000 0.929 99 K CB -0.110 32.398 32.500 0.012 0.000 0.714 99 K HN 0.211 nan 8.250 nan 0.000 0.440 100 K N -0.179 120.228 120.400 0.011 0.000 2.057 100 K HA -0.123 4.170 4.320 -0.044 0.000 0.207 100 K C 1.918 178.545 176.600 0.044 0.000 1.049 100 K CA 1.309 57.603 56.287 0.011 0.000 0.931 100 K CB -0.167 32.321 32.500 -0.020 0.000 0.714 100 K HN 0.236 nan 8.250 nan 0.000 0.440 101 A N 0.955 123.803 122.820 0.046 0.000 1.897 101 A HA 0.009 4.302 4.320 -0.044 0.000 0.215 101 A C 2.333 180.039 177.584 0.203 0.000 1.181 101 A CA 1.515 53.620 52.037 0.114 0.000 0.620 101 A CB -0.752 18.268 19.000 0.034 0.000 0.821 101 A HN 0.472 nan 8.150 nan 0.000 0.443 102 A N 0.121 123.004 122.820 0.105 0.000 1.940 102 A HA 0.113 4.407 4.320 -0.044 0.000 0.219 102 A C 2.486 180.086 177.584 0.028 0.000 1.176 102 A CA 2.109 54.185 52.037 0.065 0.000 0.631 102 A CB -1.057 17.964 19.000 0.035 0.000 0.814 102 A HN 1.118 nan 8.150 nan 0.000 0.446 103 A N -0.598 122.242 122.820 0.032 0.000 1.927 103 A HA -0.218 4.075 4.320 -0.044 0.000 0.220 103 A C 2.023 179.591 177.584 -0.027 0.000 1.185 103 A CA 2.166 54.206 52.037 0.005 0.000 0.639 103 A CB -0.322 18.687 19.000 0.014 0.000 0.820 103 A HN 0.511 nan 8.150 nan 0.000 0.451 104 K N -1.148 119.239 120.400 -0.022 0.000 2.387 104 K HA 0.431 4.724 4.320 -0.044 0.000 0.203 104 K C 0.260 176.607 176.600 -0.421 0.000 1.030 104 K CA 0.262 56.471 56.287 -0.130 0.000 1.099 104 K CB 0.580 33.068 32.500 -0.021 0.000 0.863 104 K HN 0.432 nan 8.250 nan 0.000 0.529 105 A N 1.287 123.874 122.820 -0.388 0.000 2.425 105 A HA 0.080 4.374 4.320 -0.044 0.000 0.249 105 A C 0.581 177.885 177.584 -0.467 0.000 1.084 105 A CA -0.027 51.649 52.037 -0.601 0.000 0.781 105 A CB 0.408 19.296 19.000 -0.188 0.000 1.019 105 A HN 0.228 nan 8.150 nan 0.000 0.490 106 K N 1.217 121.244 120.400 -0.623 0.000 2.211 106 K HA 0.073 4.367 4.320 -0.044 0.000 0.203 106 K C 0.896 177.303 176.600 -0.320 0.000 1.050 106 K CA 1.173 57.123 56.287 -0.562 0.000 0.945 106 K CB 0.026 31.900 32.500 -1.043 0.000 0.732 106 K HN 0.864 nan 8.250 nan 0.000 0.451 107 G N 0.187 108.866 108.800 -0.201 0.000 2.601 107 G HA2 0.515 4.449 3.960 -0.044 0.000 0.291 107 G HA3 0.515 4.449 3.960 -0.044 0.000 0.291 107 G C -1.719 173.227 174.900 0.076 0.000 1.456 107 G CA -0.877 44.245 45.100 0.037 0.000 0.804 107 G HN 0.001 nan 8.290 nan 0.000 0.499 108 I N 0.974 121.581 120.570 0.061 0.000 2.439 108 I HA 0.413 4.556 4.170 -0.044 0.000 0.285 108 I C -0.618 175.517 176.117 0.031 0.000 1.021 108 I CA -0.608 60.719 61.300 0.045 0.000 1.091 108 I CB 2.028 40.038 38.000 0.017 0.000 1.242 108 I HN 0.207 nan 8.210 nan 0.000 0.439 109 I N 5.386 125.970 120.570 0.023 0.000 2.339 109 I HA 0.288 4.432 4.170 -0.044 0.000 0.290 109 I C -0.421 175.672 176.117 -0.040 0.000 0.994 109 I CA -0.398 60.907 61.300 0.008 0.000 1.191 109 I CB 1.468 39.487 38.000 0.031 0.000 1.343 109 I HN 0.558 nan 8.210 nan 0.000 0.458 110 C N 7.286 126.550 119.300 -0.060 0.000 2.281 110 C HA 0.382 4.815 4.460 -0.044 0.000 0.336 110 C C 0.540 175.464 174.990 -0.110 0.000 1.217 110 C CA -0.669 58.283 59.018 -0.110 0.000 1.730 110 C CB -0.465 27.190 27.740 -0.141 0.000 2.338 110 C HN 0.591 nan 8.230 nan 0.000 0.521 111 I N 4.796 125.262 120.570 -0.172 0.000 2.322 111 I HA 0.549 4.693 4.170 -0.044 0.000 0.292 111 I C 0.615 176.662 176.117 -0.116 0.000 1.060 111 I CA 1.383 62.560 61.300 -0.204 0.000 1.309 111 I CB -0.071 37.580 38.000 -0.582 0.000 1.415 111 I HN 0.946 nan 8.210 nan 0.000 0.492 112 G N 3.955 112.726 108.800 -0.048 0.000 2.663 112 G HA2 -0.212 3.722 3.960 -0.044 0.000 0.686 112 G HA3 -0.212 3.722 3.960 -0.044 0.000 0.686 112 G C 0.193 175.103 174.900 0.016 0.000 1.246 112 G CA -0.243 44.870 45.100 0.023 0.000 0.795 112 G HN 0.589 nan 8.290 nan 0.000 0.627 113 T N 0.254 114.888 114.554 0.132 0.000 2.881 113 T HA -0.169 4.154 4.350 -0.044 0.000 0.270 113 T C 2.565 177.394 174.700 0.216 0.000 1.068 113 T CA 2.230 64.470 62.100 0.233 0.000 1.131 113 T CB -0.324 68.814 68.868 0.451 0.000 0.871 113 T HN 0.711 nan 8.240 nan 0.000 0.479 114 C N 1.807 121.225 119.300 0.196 0.000 2.436 114 C HA -0.093 4.341 4.460 -0.044 0.000 0.277 114 C C 3.236 178.265 174.990 0.066 0.000 1.241 114 C CA 1.311 60.423 59.018 0.156 0.000 1.721 114 C CB -1.214 26.612 27.740 0.144 0.000 2.043 114 C HN 0.740 nan 8.230 nan 0.000 0.472 115 S N 1.639 117.342 115.700 0.006 0.000 2.387 115 S HA -0.016 4.428 4.470 -0.044 0.000 0.226 115 S C 1.984 176.509 174.600 -0.123 0.000 1.026 115 S CA 1.234 59.408 58.200 -0.042 0.000 0.972 115 S CB -0.620 62.542 63.200 -0.063 0.000 0.814 115 S HN 0.619 nan 8.310 nan 0.000 0.477 116 A N 0.860 123.521 122.820 -0.266 0.000 1.858 116 A HA 0.065 4.358 4.320 -0.044 0.000 0.216 116 A C 1.704 178.963 177.584 -0.542 0.000 1.190 116 A CA 1.432 53.093 52.037 -0.625 0.000 0.617 116 A CB -0.665 17.615 19.000 -1.199 0.000 0.827 116 A HN 0.674 nan 8.150 nan 0.000 0.443 117 Y N -3.246 117.099 120.300 0.073 0.000 2.540 117 Y HA 0.441 4.963 4.550 -0.048 0.000 0.257 117 Y C 1.693 177.650 175.900 0.095 0.000 1.090 117 Y CA -0.189 57.960 58.100 0.083 0.000 1.242 117 Y CB 0.492 39.015 38.460 0.105 0.000 1.325 117 Y HN 0.472 nan 8.280 nan 0.000 0.544 118 G N -0.594 108.328 108.800 0.204 0.000 2.436 118 G HA2 0.079 4.013 3.960 -0.044 0.000 0.204 118 G HA3 0.079 4.013 3.960 -0.044 0.000 0.204 118 G C 0.957 175.959 174.900 0.169 0.000 1.026 118 G CA 0.061 45.253 45.100 0.154 0.000 0.658 118 G HN 1.048 nan 8.290 nan 0.000 0.499 119 G N -1.056 107.910 108.800 0.278 0.000 2.601 119 G HA2 0.000 3.934 3.960 -0.044 0.000 0.252 119 G HA3 0.000 3.934 3.960 -0.044 0.000 0.252 119 G C 1.298 176.272 174.900 0.124 0.000 1.294 119 G CA 1.767 47.085 45.100 0.364 0.000 0.912 119 G HN 1.692 nan 8.290 nan 0.000 0.574 120 V N 1.592 121.428 119.914 -0.130 0.000 2.392 120 V HA -0.196 3.898 4.120 -0.044 0.000 0.249 120 V C 2.991 178.801 176.094 -0.473 0.000 1.059 120 V CA 3.329 65.089 62.300 -0.900 0.000 1.051 120 V CB -0.513 30.739 31.823 -0.951 0.000 0.658 120 V HN 0.869 nan 8.190 nan 0.000 0.455 121 Q N 0.106 119.786 119.800 -0.201 0.000 2.297 121 Q HA -0.239 4.075 4.340 -0.044 0.000 0.204 121 Q C 2.065 178.024 176.000 -0.069 0.000 0.962 121 Q CA 1.772 57.509 55.803 -0.109 0.000 0.879 121 Q CB -0.527 28.193 28.738 -0.029 0.000 0.947 121 Q HN 0.673 nan 8.270 nan 0.000 0.462 122 K N 1.000 121.373 120.400 -0.045 0.000 2.366 122 K HA 0.156 4.449 4.320 -0.044 0.000 0.198 122 K C 0.419 177.012 176.600 -0.012 0.000 1.044 122 K CA 0.452 56.738 56.287 -0.002 0.000 0.973 122 K CB 0.097 32.629 32.500 0.055 0.000 0.767 122 K HN 0.217 nan 8.250 nan 0.000 0.475 123 A N 2.169 124.952 122.820 -0.061 0.000 2.520 123 A HA 0.017 4.310 4.320 -0.044 0.000 0.235 123 A C -0.553 177.010 177.584 -0.034 0.000 1.065 123 A CA 0.103 52.116 52.037 -0.040 0.000 0.764 123 A CB 0.082 19.012 19.000 -0.116 0.000 1.002 123 A HN 0.328 nan 8.150 nan 0.000 0.502 124 K N 2.122 122.514 120.400 -0.012 0.000 2.527 124 K HA 0.132 4.426 4.320 -0.044 0.000 0.278 124 K C -1.606 174.984 176.600 -0.016 0.000 0.981 124 K CA -0.433 55.848 56.287 -0.011 0.000 1.009 124 K CB 0.315 32.811 32.500 -0.006 0.000 0.895 124 K HN 0.568 nan 8.250 nan 0.000 0.493 125 P HA 0.016 nan 4.420 nan 0.000 0.254 125 P C -0.851 176.444 177.300 -0.007 0.000 1.494 125 P CA -0.109 62.987 63.100 -0.005 0.000 0.961 125 P CB 0.041 31.742 31.700 0.002 0.000 1.493 126 N N 1.723 120.415 118.700 -0.012 0.000 2.642 126 N HA -0.122 4.592 4.740 -0.044 0.000 0.269 126 N C -1.321 174.180 175.510 -0.014 0.000 1.073 126 N CA 0.442 53.483 53.050 -0.016 0.000 0.748 126 N CB -0.690 37.786 38.487 -0.020 0.000 0.894 126 N HN 0.186 nan 8.380 nan 0.000 0.548 127 P HA -0.107 nan 4.420 nan 0.000 0.220 127 P C 1.031 178.316 177.300 -0.025 0.000 1.148 127 P CA 1.497 64.638 63.100 0.068 0.000 0.803 127 P CB -0.151 31.660 31.700 0.185 0.000 0.782 128 S N -1.663 114.033 115.700 -0.008 0.000 2.575 128 S HA 0.031 4.474 4.470 -0.044 0.000 0.215 128 S C 0.788 175.242 174.600 -0.245 0.000 0.966 128 S CA -0.294 57.814 58.200 -0.153 0.000 0.911 128 S CB -0.940 62.339 63.200 0.132 0.000 0.780 128 S HN 0.135 nan 8.310 nan 0.000 0.514 129 Q N 0.543 120.238 119.800 -0.174 0.000 2.439 129 Q HA -0.181 4.133 4.340 -0.044 0.000 0.325 129 Q C 0.137 176.091 176.000 -0.077 0.000 1.372 129 Q CA 0.380 56.107 55.803 -0.127 0.000 0.909 129 Q CB -2.314 26.324 28.738 -0.166 0.000 1.167 129 Q HN 0.812 nan 8.270 nan 0.000 0.418 130 A N 1.214 124.011 122.820 -0.038 0.000 2.440 130 A HA 0.463 4.756 4.320 -0.044 0.000 0.251 130 A C 0.259 177.849 177.584 0.010 0.000 1.089 130 A CA 0.204 52.239 52.037 -0.004 0.000 0.779 130 A CB 0.593 19.602 19.000 0.014 0.000 1.022 130 A HN 0.311 nan 8.150 nan 0.000 0.492 131 K N 1.276 121.688 120.400 0.021 0.000 2.395 131 K HA 0.580 4.874 4.320 -0.044 0.000 0.247 131 K C 0.371 177.001 176.600 0.049 0.000 0.973 131 K CA -0.551 55.758 56.287 0.036 0.000 0.828 131 K CB 2.026 34.539 32.500 0.022 0.000 1.272 131 K HN 0.784 nan 8.250 nan 0.000 0.439 132 G N 0.020 108.860 108.800 0.066 0.000 2.606 132 G HA2 0.173 4.107 3.960 -0.044 0.000 0.252 132 G HA3 0.173 4.107 3.960 -0.044 0.000 0.252 132 G C 0.983 175.898 174.900 0.026 0.000 1.206 132 G CA -0.626 44.504 45.100 0.051 0.000 0.861 132 G HN 0.298 nan 8.290 nan 0.000 0.561 133 V N 1.175 121.090 119.914 0.002 0.000 2.261 133 V HA -0.223 3.871 4.120 -0.044 0.000 0.246 133 V C 3.253 179.350 176.094 0.005 0.000 1.047 133 V CA 2.676 64.977 62.300 0.000 0.000 1.015 133 V CB -0.839 30.974 31.823 -0.016 0.000 0.642 133 V HN 0.909 nan 8.190 nan 0.000 0.446 134 S N 0.214 115.915 115.700 0.000 0.000 2.365 134 S HA -0.353 4.091 4.470 -0.044 0.000 0.225 134 S C 1.954 176.565 174.600 0.020 0.000 1.039 134 S CA 2.103 60.309 58.200 0.010 0.000 1.033 134 S CB -0.603 62.606 63.200 0.015 0.000 0.887 134 S HN 0.758 nan 8.310 nan 0.000 0.447 135 E N 1.808 122.026 120.200 0.030 0.000 2.047 135 E HA -0.076 4.248 4.350 -0.044 0.000 0.191 135 E C 2.191 178.803 176.600 0.019 0.000 0.987 135 E CA 0.950 57.368 56.400 0.030 0.000 0.799 135 E CB -0.494 29.231 29.700 0.042 0.000 0.752 135 E HN 0.644 nan 8.360 nan 0.000 0.449 136 A N 0.698 123.529 122.820 0.018 0.000 1.930 136 A HA -0.061 4.233 4.320 -0.044 0.000 0.217 136 A C 2.081 179.671 177.584 0.010 0.000 1.175 136 A CA 1.008 53.053 52.037 0.012 0.000 0.627 136 A CB -0.294 18.714 19.000 0.014 0.000 0.815 136 A HN 0.321 nan 8.150 nan 0.000 0.443 137 L N -2.019 119.211 121.223 0.011 0.000 2.463 137 L HA 0.270 4.583 4.340 -0.044 0.000 0.219 137 L C 1.508 178.382 176.870 0.007 0.000 1.088 137 L CA 0.509 55.354 54.840 0.009 0.000 0.849 137 L CB -0.152 41.914 42.059 0.011 0.000 1.012 137 L HN 0.541 nan 8.230 nan 0.000 0.468 138 G N 1.720 110.525 108.800 0.008 0.000 2.212 138 G HA2 -0.203 3.731 3.960 -0.044 0.000 0.255 138 G HA3 -0.203 3.731 3.960 -0.044 0.000 0.255 138 G C -0.019 174.883 174.900 0.003 0.000 1.062 138 G CA 0.224 45.328 45.100 0.006 0.000 0.815 138 G HN 0.256 nan 8.290 nan 0.000 0.497 139 V N -3.425 116.491 119.914 0.004 0.000 2.914 139 V HA 0.915 5.009 4.120 -0.044 0.000 0.314 139 V C 0.149 176.243 176.094 0.000 0.000 1.084 139 V CA -1.729 60.571 62.300 -0.000 0.000 0.963 139 V CB 1.975 33.797 31.823 -0.002 0.000 1.025 139 V HN 0.459 nan 8.190 nan 0.000 0.432 140 K N 2.666 123.065 120.400 -0.002 0.000 2.339 140 K HA 0.544 4.837 4.320 -0.044 0.000 0.286 140 K C 0.078 176.677 176.600 -0.003 0.000 1.050 140 K CA 0.626 56.913 56.287 -0.000 0.000 0.956 140 K CB 0.434 32.934 32.500 0.000 0.000 0.990 140 K HN 1.227 nan 8.250 nan 0.000 0.475 141 T N 1.598 116.148 114.554 -0.007 0.000 2.885 141 T HA 0.533 4.856 4.350 -0.044 0.000 0.285 141 T C 0.123 174.813 174.700 -0.018 0.000 1.019 141 T CA -0.927 61.163 62.100 -0.017 0.000 1.010 141 T CB 0.668 69.511 68.868 -0.040 0.000 1.022 141 T HN 0.428 nan 8.240 nan 0.000 0.466 142 I N 3.436 124.000 120.570 -0.011 0.000 2.301 142 I HA 0.255 4.398 4.170 -0.044 0.000 0.292 142 I C -0.053 176.045 176.117 -0.031 0.000 1.046 142 I CA -0.760 60.537 61.300 -0.006 0.000 1.282 142 I CB 0.427 38.438 38.000 0.019 0.000 1.409 142 I HN 0.547 nan 8.210 nan 0.000 0.484 143 N N 7.849 126.510 118.700 -0.065 0.000 2.419 143 N HA 0.333 5.047 4.740 -0.044 0.000 0.264 143 N C -0.461 174.972 175.510 -0.127 0.000 1.031 143 N CA -0.323 52.637 53.050 -0.149 0.000 0.951 143 N CB 1.875 40.214 38.487 -0.246 0.000 1.101 143 N HN 0.375 nan 8.380 nan 0.000 0.488 144 I N 4.138 124.659 120.570 -0.082 0.000 2.620 144 I HA 0.287 4.431 4.170 -0.044 0.000 0.280 144 I C -2.213 173.904 176.117 0.000 0.000 1.143 144 I CA -2.111 59.209 61.300 0.033 0.000 1.163 144 I CB 0.061 38.177 38.000 0.193 0.000 1.461 144 I HN 0.160 nan 8.210 nan 0.000 0.530 145 P HA 0.682 nan 4.420 nan 0.000 0.310 145 P C 0.023 177.414 177.300 0.152 0.000 1.309 145 P CA -0.249 62.849 63.100 -0.003 0.000 0.769 145 P CB 1.765 33.497 31.700 0.053 0.000 1.327 146 G N -2.329 106.557 108.800 0.143 0.000 2.539 146 G HA2 0.002 3.936 3.960 -0.044 0.000 0.686 146 G HA3 0.002 3.936 3.960 -0.044 0.000 0.686 146 G C -1.347 173.618 174.900 0.108 0.000 1.258 146 G CA -0.494 44.678 45.100 0.119 0.000 0.846 146 G HN 0.697 nan 8.290 nan 0.000 0.647 147 C N 3.946 123.279 119.300 0.055 0.000 3.169 147 C HA 0.681 5.115 4.460 -0.044 0.000 0.232 147 C C -1.179 173.857 174.990 0.076 0.000 1.316 147 C CA -0.915 58.185 59.018 0.137 0.000 1.545 147 C CB -0.981 26.910 27.740 0.253 0.000 1.785 147 C HN 0.812 nan 8.230 nan 0.000 0.454 148 P HA 0.529 nan 4.420 nan 0.000 0.280 148 P C -2.846 174.541 177.300 0.145 0.000 1.272 148 P CA -1.403 61.757 63.100 0.100 0.000 0.819 148 P CB 0.579 32.331 31.700 0.086 0.000 1.122 149 P HA 0.010 nan 4.420 nan 0.000 0.271 149 P C 0.003 177.451 177.300 0.247 0.000 1.233 149 P CA -0.176 63.057 63.100 0.221 0.000 0.789 149 P CB 0.397 32.211 31.700 0.190 0.000 0.951 150 N N 2.028 120.853 118.700 0.209 0.000 2.492 150 N HA 0.014 4.728 4.740 -0.044 0.000 0.262 150 N C -1.222 174.302 175.510 0.024 0.000 1.202 150 N CA -1.410 51.684 53.050 0.073 0.000 0.926 150 N CB 0.416 38.741 38.487 -0.271 0.000 1.078 150 N HN 0.241 nan 8.380 nan 0.000 0.454 151 P HA -0.121 nan 4.420 nan 0.000 0.219 151 P C 1.547 178.830 177.300 -0.027 0.000 1.146 151 P CA 1.063 64.213 63.100 0.084 0.000 0.808 151 P CB 0.328 32.074 31.700 0.077 0.000 0.779 152 I N 0.010 120.493 120.570 -0.145 0.000 2.208 152 I HA -0.260 3.884 4.170 -0.044 0.000 0.245 152 I C 2.108 177.923 176.117 -0.503 0.000 1.097 152 I CA 1.444 62.597 61.300 -0.244 0.000 1.363 152 I CB -0.700 37.157 38.000 -0.239 0.000 1.051 152 I HN -0.053 nan 8.210 nan 0.000 0.413 153 N N 0.656 118.982 118.700 -0.623 0.000 2.135 153 N HA -0.176 4.538 4.740 -0.044 0.000 0.186 153 N C 1.704 176.900 175.510 -0.523 0.000 1.027 153 N CA 1.199 53.593 53.050 -1.094 0.000 0.849 153 N CB -0.642 37.468 38.487 -0.628 0.000 1.002 153 N HN 0.271 nan 8.380 nan 0.000 0.425 154 F N 1.873 121.655 119.950 -0.281 0.000 2.084 154 F HA -0.084 4.420 4.527 -0.039 0.000 0.296 154 F C 2.061 177.795 175.800 -0.111 0.000 1.111 154 F CA 0.981 58.900 58.000 -0.135 0.000 1.224 154 F CB -0.548 38.417 39.000 -0.058 0.000 0.991 154 F HN -0.209 nan 8.300 nan 0.000 0.471 155 V N 0.697 120.453 119.914 -0.264 0.000 2.407 155 V HA -0.201 3.893 4.120 -0.044 0.000 0.248 155 V C 2.783 178.736 176.094 -0.235 0.000 1.055 155 V CA 1.841 63.951 62.300 -0.317 0.000 1.049 155 V CB -1.717 30.050 31.823 -0.093 0.000 0.662 155 V HN 0.572 nan 8.190 nan 0.000 0.455 156 G N -0.221 108.473 108.800 -0.177 0.000 2.440 156 G HA2 -0.242 3.691 3.960 -0.044 0.000 0.218 156 G HA3 -0.242 3.691 3.960 -0.044 0.000 0.218 156 G C 1.766 176.735 174.900 0.114 0.000 1.154 156 G CA 1.138 46.253 45.100 0.025 0.000 0.767 156 G HN 0.609 nan 8.290 nan 0.000 0.552 157 A N 0.006 122.845 122.820 0.033 0.000 1.898 157 A HA 0.108 4.402 4.320 -0.044 0.000 0.216 157 A C 2.626 180.166 177.584 -0.073 0.000 1.181 157 A CA 1.814 53.891 52.037 0.066 0.000 0.620 157 A CB -0.634 18.400 19.000 0.057 0.000 0.819 157 A HN 0.256 nan 8.150 nan 0.000 0.442 158 V N -0.259 119.484 119.914 -0.285 0.000 2.261 158 V HA -0.256 3.838 4.120 -0.044 0.000 0.246 158 V C 2.594 178.557 176.094 -0.217 0.000 1.047 158 V CA 2.097 64.191 62.300 -0.342 0.000 1.015 158 V CB -0.972 30.518 31.823 -0.555 0.000 0.642 158 V HN 0.369 nan 8.190 nan 0.000 0.446 159 V N -0.029 119.792 119.914 -0.154 0.000 2.252 159 V HA -0.348 3.745 4.120 -0.044 0.000 0.249 159 V C 2.486 178.548 176.094 -0.053 0.000 1.056 159 V CA 2.567 64.812 62.300 -0.093 0.000 1.022 159 V CB -1.025 30.768 31.823 -0.051 0.000 0.641 159 V HN 0.682 nan 8.190 nan 0.000 0.445 160 H N -0.031 118.997 119.070 -0.070 0.000 2.319 160 H HA -0.145 4.385 4.556 -0.044 0.000 0.299 160 H C 2.255 177.543 175.328 -0.068 0.000 1.092 160 H CA 2.290 58.311 56.048 -0.045 0.000 1.302 160 H CB -0.051 29.709 29.762 -0.004 0.000 1.373 160 H HN 0.285 nan 8.280 nan 0.000 0.497 161 V N 1.214 121.176 119.914 0.080 0.000 2.626 161 V HA -0.206 3.888 4.120 -0.044 0.000 0.252 161 V C 2.898 178.900 176.094 -0.154 0.000 1.067 161 V CA 1.163 63.464 62.300 0.003 0.000 1.081 161 V CB -0.410 31.385 31.823 -0.047 0.000 0.686 161 V HN 0.316 nan 8.190 nan 0.000 0.468 162 L N 0.244 121.317 121.223 -0.249 0.000 2.179 162 L HA -0.059 4.255 4.340 -0.044 0.000 0.208 162 L C 2.428 179.224 176.870 -0.123 0.000 1.096 162 L CA 1.892 56.571 54.840 -0.269 0.000 0.779 162 L CB -0.532 41.364 42.059 -0.272 0.000 0.922 162 L HN 0.590 nan 8.230 nan 0.000 0.443 163 T N -5.571 108.904 114.554 -0.132 0.000 2.955 163 T HA 0.119 4.442 4.350 -0.044 0.000 0.251 163 T C 1.641 176.249 174.700 -0.155 0.000 1.002 163 T CA -0.167 61.864 62.100 -0.116 0.000 0.970 163 T CB 0.483 69.286 68.868 -0.108 0.000 1.091 163 T HN 0.054 nan 8.240 nan 0.000 0.495 164 K N 0.194 120.438 120.400 -0.260 0.000 2.462 164 K HA 0.567 4.861 4.320 -0.044 0.000 0.201 164 K C 0.861 177.338 176.600 -0.205 0.000 1.268 164 K CA 0.420 56.505 56.287 -0.336 0.000 0.933 164 K CB 1.385 33.439 32.500 -0.744 0.000 1.162 164 K HN 0.499 nan 8.250 nan 0.000 0.527 165 G N 0.992 109.721 108.800 -0.119 0.000 2.331 165 G HA2 -0.058 3.875 3.960 -0.044 0.000 0.402 165 G HA3 -0.058 3.875 3.960 -0.044 0.000 0.402 165 G C -1.276 173.746 174.900 0.204 0.000 1.275 165 G CA -1.072 44.058 45.100 0.051 0.000 1.003 165 G HN 0.012 nan 8.290 nan 0.000 0.500 166 I N 3.103 123.767 120.570 0.158 0.000 2.517 166 I HA 0.244 4.388 4.170 -0.044 0.000 0.285 166 I C -1.202 174.977 176.117 0.104 0.000 1.106 166 I CA -1.203 60.174 61.300 0.128 0.000 1.402 166 I CB 0.757 38.800 38.000 0.070 0.000 1.399 166 I HN 0.331 nan 8.210 nan 0.000 0.535 167 P HA 0.114 nan 4.420 nan 0.000 0.274 167 P C -0.934 176.295 177.300 -0.119 0.000 1.246 167 P CA -0.455 62.476 63.100 -0.283 0.000 0.795 167 P CB 0.557 31.905 31.700 -0.587 0.000 1.006 168 D N 0.719 121.050 120.400 -0.115 0.000 2.450 168 D HA 0.169 4.782 4.640 -0.044 0.000 0.247 168 D C 0.170 176.429 176.300 -0.067 0.000 1.162 168 D CA 0.522 54.480 54.000 -0.070 0.000 0.879 168 D CB 0.113 40.874 40.800 -0.065 0.000 1.163 168 D HN 0.209 nan 8.370 nan 0.000 0.472 169 L N 2.197 123.396 121.223 -0.040 0.000 2.334 169 L HA 0.308 4.622 4.340 -0.044 0.000 0.273 169 L C 0.702 177.552 176.870 -0.033 0.000 1.013 169 L CA -1.216 53.608 54.840 -0.026 0.000 0.816 169 L CB 1.454 43.505 42.059 -0.015 0.000 1.278 169 L HN 0.339 nan 8.230 nan 0.000 0.431 170 D N 0.078 120.455 120.400 -0.037 0.000 2.440 170 D HA -0.028 4.586 4.640 -0.044 0.000 0.269 170 D C 0.851 177.119 176.300 -0.053 0.000 1.249 170 D CA -0.413 53.547 54.000 -0.067 0.000 1.055 170 D CB 0.402 41.131 40.800 -0.118 0.000 1.104 170 D HN 0.710 nan 8.370 nan 0.000 0.561 171 E N -0.673 119.485 120.200 -0.070 0.000 2.268 171 E HA -0.214 4.109 4.350 -0.044 0.000 0.195 171 E C 0.408 176.995 176.600 -0.022 0.000 0.995 171 E CA 0.963 57.336 56.400 -0.045 0.000 0.836 171 E CB -0.665 29.003 29.700 -0.054 0.000 0.763 171 E HN 0.485 nan 8.360 nan 0.000 0.491 172 N N 0.079 118.765 118.700 -0.024 0.000 2.276 172 N HA 0.185 4.899 4.740 -0.044 0.000 0.212 172 N C 0.392 175.972 175.510 0.116 0.000 1.127 172 N CA 0.257 53.333 53.050 0.044 0.000 0.834 172 N CB 1.232 39.709 38.487 -0.017 0.000 1.014 172 N HN 0.338 nan 8.380 nan 0.000 0.491 173 G N 1.133 109.958 108.800 0.042 0.000 2.143 173 G HA2 -0.323 3.611 3.960 -0.044 0.000 0.249 173 G HA3 -0.323 3.611 3.960 -0.044 0.000 0.249 173 G C -0.047 174.848 174.900 -0.008 0.000 0.981 173 G CA -0.255 44.859 45.100 0.022 0.000 0.665 173 G HN 0.308 nan 8.290 nan 0.000 0.528 174 R N 0.557 121.043 120.500 -0.023 0.000 2.312 174 R HA 0.458 4.772 4.340 -0.044 0.000 0.311 174 R C -2.684 173.664 176.300 0.080 0.000 1.004 174 R CA -2.073 53.992 56.100 -0.058 0.000 0.902 174 R CB 1.106 31.251 30.300 -0.258 0.000 1.073 174 R HN 0.027 nan 8.270 nan 0.000 0.457 175 P HA -0.055 nan 4.420 nan 0.000 0.260 175 P C -0.217 177.148 177.300 0.108 0.000 1.185 175 P CA 0.349 63.519 63.100 0.118 0.000 0.763 175 P CB 0.481 32.301 31.700 0.200 0.000 0.776 176 K N 2.563 122.948 120.400 -0.026 0.000 2.211 176 K HA -0.149 4.145 4.320 -0.044 0.000 0.204 176 K C 1.689 178.190 176.600 -0.165 0.000 1.047 176 K CA 1.102 57.356 56.287 -0.055 0.000 0.935 176 K CB -0.404 32.051 32.500 -0.074 0.000 0.728 176 K HN 0.406 nan 8.250 nan 0.000 0.452 177 L N -0.458 120.544 121.223 -0.368 0.000 2.129 177 L HA -0.214 4.100 4.340 -0.044 0.000 0.212 177 L C 1.550 177.978 176.870 -0.736 0.000 1.087 177 L CA 1.468 55.900 54.840 -0.679 0.000 0.757 177 L CB -0.118 41.238 42.059 -1.172 0.000 0.896 177 L HN 0.156 nan 8.230 nan 0.000 0.434 178 F N -3.984 115.887 119.950 -0.131 0.000 2.667 178 F HA 0.108 4.609 4.527 -0.043 0.000 0.288 178 F C 1.132 176.648 175.800 -0.473 0.000 1.086 178 F CA -0.300 57.487 58.000 -0.355 0.000 1.297 178 F CB -0.132 38.552 39.000 -0.527 0.000 1.059 178 F HN -0.150 nan 8.300 nan 0.000 0.624 179 Y N -0.353 120.033 120.300 0.144 0.000 2.584 179 Y HA 0.407 4.931 4.550 -0.044 0.000 0.254 179 Y C 2.024 178.003 175.900 0.131 0.000 1.177 179 Y CA -0.251 57.938 58.100 0.148 0.000 1.216 179 Y CB -0.089 38.455 38.460 0.139 0.000 1.172 179 Y HN 0.042 nan 8.280 nan 0.000 0.529 180 G N -0.118 108.772 108.800 0.150 0.000 2.572 180 G HA2 -0.009 3.925 3.960 -0.044 0.000 0.216 180 G HA3 -0.009 3.925 3.960 -0.044 0.000 0.216 180 G C 0.356 175.401 174.900 0.242 0.000 1.133 180 G CA 0.201 45.367 45.100 0.111 0.000 0.791 180 G HN 0.300 nan 8.290 nan 0.000 0.538 181 E N -0.583 119.771 120.200 0.257 0.000 2.312 181 E HA 0.489 4.813 4.350 -0.044 0.000 0.267 181 E C -0.863 175.770 176.600 0.055 0.000 0.894 181 E CA -0.836 55.662 56.400 0.162 0.000 0.773 181 E CB 2.312 32.024 29.700 0.019 0.000 1.241 181 E HN -0.036 nan 8.360 nan 0.000 0.432 182 L N 2.156 123.268 121.223 -0.184 0.000 2.426 182 L HA 0.038 4.352 4.340 -0.044 0.000 0.271 182 L C 1.564 178.339 176.870 -0.158 0.000 1.169 182 L CA -0.266 54.360 54.840 -0.356 0.000 0.836 182 L CB 0.624 42.461 42.059 -0.370 0.000 1.112 182 L HN 0.540 nan 8.230 nan 0.000 0.465 183 V N 1.453 121.300 119.914 -0.113 0.000 2.278 183 V HA -0.364 3.729 4.120 -0.044 0.000 0.251 183 V C 2.281 178.361 176.094 -0.024 0.000 1.062 183 V CA 2.410 64.673 62.300 -0.062 0.000 1.038 183 V CB -0.887 30.977 31.823 0.067 0.000 0.646 183 V HN 0.942 nan 8.190 nan 0.000 0.447 184 H N 0.528 119.536 119.070 -0.103 0.000 2.353 184 H HA -0.184 4.346 4.556 -0.044 0.000 0.298 184 H C 1.973 177.220 175.328 -0.136 0.000 1.103 184 H CA 2.143 58.116 56.048 -0.125 0.000 1.293 184 H CB -0.280 29.341 29.762 -0.235 0.000 1.372 184 H HN 0.425 nan 8.280 nan 0.000 0.501 185 D N -0.405 119.879 120.400 -0.195 0.000 2.264 185 D HA -0.091 4.522 4.640 -0.044 0.000 0.208 185 D C 0.763 176.948 176.300 -0.192 0.000 0.966 185 D CA 0.774 54.645 54.000 -0.214 0.000 0.864 185 D CB -0.110 40.618 40.800 -0.119 0.000 0.933 185 D HN 0.483 nan 8.370 nan 0.000 0.499 186 N N -0.195 118.398 118.700 -0.178 0.000 2.238 186 N HA 0.013 4.727 4.740 -0.044 0.000 0.222 186 N C -0.336 175.087 175.510 -0.146 0.000 1.133 186 N CA -0.127 52.821 53.050 -0.170 0.000 0.854 186 N CB 0.556 38.923 38.487 -0.199 0.000 1.041 186 N HN 0.066 nan 8.380 nan 0.000 0.510 187 C N 2.462 121.707 119.300 -0.091 0.000 2.499 187 C HA 0.291 4.725 4.460 -0.044 0.000 0.386 187 C C -0.956 174.095 174.990 0.102 0.000 1.293 187 C CA -1.465 57.623 59.018 0.117 0.000 1.884 187 C CB 0.492 28.369 27.740 0.228 0.000 2.509 187 C HN 0.230 nan 8.230 nan 0.000 0.566 188 P HA -0.038 nan 4.420 nan 0.000 0.228 188 P C 1.022 178.398 177.300 0.127 0.000 1.151 188 P CA 1.157 64.335 63.100 0.131 0.000 0.770 188 P CB -0.098 31.710 31.700 0.180 0.000 0.786 189 R N -1.274 119.337 120.500 0.184 0.000 2.310 189 R HA 0.121 4.434 4.340 -0.044 0.000 0.202 189 R C 1.765 178.156 176.300 0.152 0.000 0.933 189 R CA -0.171 56.068 56.100 0.232 0.000 1.054 189 R CB -0.690 29.780 30.300 0.284 0.000 0.985 189 R HN 0.160 nan 8.270 nan 0.000 0.489 190 L N 2.496 123.743 121.223 0.040 0.000 2.021 190 L HA -0.144 4.169 4.340 -0.044 0.000 0.215 190 L C -0.997 175.875 176.870 0.003 0.000 1.074 190 L CA 2.152 56.969 54.840 -0.039 0.000 0.760 190 L CB -0.909 41.036 42.059 -0.191 0.000 0.889 190 L HN 0.015 nan 8.230 nan 0.000 0.433 191 P HA -0.153 nan 4.420 nan 0.000 0.218 191 P C 1.309 178.469 177.300 -0.234 0.000 1.148 191 P CA 1.517 64.514 63.100 -0.171 0.000 0.822 191 P CB -0.261 31.290 31.700 -0.248 0.000 0.784 192 H N -1.920 117.079 119.070 -0.119 0.000 2.321 192 H HA -0.123 4.406 4.556 -0.044 0.000 0.300 192 H C 1.967 177.127 175.328 -0.280 0.000 1.087 192 H CA 1.249 57.129 56.048 -0.280 0.000 1.319 192 H CB -1.190 28.396 29.762 -0.294 0.000 1.379 192 H HN 0.160 nan 8.280 nan 0.000 0.501 193 F N 2.031 121.932 119.950 -0.081 0.000 2.095 193 F HA -0.188 4.313 4.527 -0.044 0.000 0.298 193 F C 2.357 178.096 175.800 -0.101 0.000 1.104 193 F CA 1.586 59.567 58.000 -0.033 0.000 1.232 193 F CB -0.093 39.031 39.000 0.205 0.000 0.987 193 F HN 0.084 nan 8.300 nan 0.000 0.475 194 E N 0.040 120.317 120.200 0.127 0.000 2.118 194 E HA -0.189 4.135 4.350 -0.044 0.000 0.195 194 E C 1.951 178.466 176.600 -0.142 0.000 0.992 194 E CA 1.056 57.465 56.400 0.014 0.000 0.804 194 E CB -0.371 29.353 29.700 0.041 0.000 0.741 194 E HN 0.471 nan 8.360 nan 0.000 0.458 195 A N 0.313 123.011 122.820 -0.204 0.000 2.278 195 A HA 0.114 4.408 4.320 -0.044 0.000 0.212 195 A C 0.676 178.057 177.584 -0.339 0.000 1.213 195 A CA 0.138 52.036 52.037 -0.232 0.000 0.840 195 A CB 0.042 18.911 19.000 -0.219 0.000 0.866 195 A HN 0.054 nan 8.150 nan 0.000 0.489 196 S N -0.172 115.210 115.700 -0.530 0.000 3.682 196 S HA -0.150 4.294 4.470 -0.044 0.000 0.354 196 S C -0.277 173.744 174.600 -0.964 0.000 1.034 196 S CA 1.119 58.824 58.200 -0.826 0.000 1.084 196 S CB -1.456 61.586 63.200 -0.263 0.000 0.903 196 S HN 0.814 nan 8.310 nan 0.000 0.470 197 E N 0.448 120.052 120.200 -0.994 0.000 2.028 197 E HA 0.453 4.777 4.350 -0.044 0.000 0.266 197 E C -0.604 175.621 176.600 -0.626 0.000 0.962 197 E CA -0.179 55.756 56.400 -0.775 0.000 0.784 197 E CB 0.486 29.607 29.700 -0.965 0.000 1.114 197 E HN 0.305 nan 8.360 nan 0.000 0.414 198 F N 0.963 120.990 119.950 0.128 0.000 2.532 198 F HA 0.493 4.994 4.527 -0.043 0.000 0.321 198 F C 0.449 176.383 175.800 0.223 0.000 1.089 198 F CA -1.337 56.767 58.000 0.173 0.000 0.926 198 F CB 1.374 40.439 39.000 0.108 0.000 1.168 198 F HN 0.276 nan 8.300 nan 0.000 0.459 199 A N 4.030 127.048 122.820 0.330 0.000 2.409 199 A HA 0.438 4.732 4.320 -0.044 0.000 0.267 199 A C -1.773 175.818 177.584 0.013 0.000 1.127 199 A CA -1.023 51.073 52.037 0.097 0.000 0.795 199 A CB -0.045 18.945 19.000 -0.018 0.000 1.061 199 A HN 0.563 nan 8.150 nan 0.000 0.502 200 P HA 0.034 nan 4.420 nan 0.000 0.235 200 P C 0.197 177.414 177.300 -0.138 0.000 1.177 200 P CA 1.047 64.113 63.100 -0.057 0.000 0.785 200 P CB 0.224 31.912 31.700 -0.019 0.000 0.885 201 S N -2.458 113.129 115.700 -0.188 0.000 2.615 201 S HA 0.406 4.849 4.470 -0.044 0.000 0.269 201 S C 0.034 174.468 174.600 -0.276 0.000 1.161 201 S CA -0.624 57.436 58.200 -0.233 0.000 0.817 201 S CB -0.054 63.093 63.200 -0.088 0.000 1.131 201 S HN -0.217 nan 8.310 nan 0.000 0.467 202 F N 1.772 121.706 119.950 -0.026 0.000 2.615 202 F HA 0.115 4.616 4.527 -0.043 0.000 0.297 202 F C 2.275 178.058 175.800 -0.028 0.000 1.124 202 F CA 0.952 58.938 58.000 -0.023 0.000 1.451 202 F CB -0.021 38.964 39.000 -0.026 0.000 1.103 202 F HN 0.814 nan 8.300 nan 0.000 0.569 203 D N -0.310 120.157 120.400 0.111 0.000 2.348 203 D HA -0.037 4.577 4.640 -0.044 0.000 0.211 203 D C 0.912 177.213 176.300 0.002 0.000 0.998 203 D CA 0.438 54.469 54.000 0.052 0.000 0.873 203 D CB -0.397 40.425 40.800 0.036 0.000 0.925 203 D HN 0.272 nan 8.370 nan 0.000 0.524 204 S N 0.316 115.999 115.700 -0.028 0.000 2.589 204 S HA 0.007 4.451 4.470 -0.044 0.000 0.265 204 S C 1.092 175.633 174.600 -0.098 0.000 1.342 204 S CA -0.475 57.685 58.200 -0.067 0.000 1.005 204 S CB 1.754 64.900 63.200 -0.089 0.000 0.909 204 S HN -0.081 nan 8.310 nan 0.000 0.555 205 E N 1.296 121.418 120.200 -0.129 0.000 2.150 205 E HA -0.103 4.221 4.350 -0.044 0.000 0.193 205 E C 1.852 178.264 176.600 -0.313 0.000 0.985 205 E CA 1.216 57.512 56.400 -0.173 0.000 0.814 205 E CB -0.439 29.167 29.700 -0.157 0.000 0.752 205 E HN 0.806 nan 8.360 nan 0.000 0.466 206 E N 0.992 120.946 120.200 -0.411 0.000 2.077 206 E HA -0.134 4.189 4.350 -0.044 0.000 0.193 206 E C 1.951 178.290 176.600 -0.435 0.000 0.989 206 E CA 1.354 57.300 56.400 -0.758 0.000 0.800 206 E CB -0.263 29.130 29.700 -0.512 0.000 0.746 206 E HN 0.262 nan 8.360 nan 0.000 0.452 207 A N 1.221 123.926 122.820 -0.192 0.000 1.877 207 A HA -0.238 4.056 4.320 -0.044 0.000 0.216 207 A C 1.890 179.444 177.584 -0.050 0.000 1.186 207 A CA 1.698 53.696 52.037 -0.064 0.000 0.620 207 A CB -0.377 18.621 19.000 -0.003 0.000 0.822 207 A HN 0.097 nan 8.150 nan 0.000 0.443 208 K N -0.142 120.212 120.400 -0.076 0.000 2.152 208 K HA -0.145 4.148 4.320 -0.044 0.000 0.206 208 K C 1.703 178.267 176.600 -0.060 0.000 1.048 208 K CA 1.603 57.859 56.287 -0.052 0.000 0.933 208 K CB -0.158 32.307 32.500 -0.058 0.000 0.721 208 K HN 0.384 nan 8.250 nan 0.000 0.447 209 K N -0.315 119.998 120.400 -0.145 0.000 2.487 209 K HA 0.006 4.300 4.320 -0.044 0.000 0.192 209 K C 0.590 177.215 176.600 0.043 0.000 1.027 209 K CA 0.500 56.730 56.287 -0.095 0.000 1.054 209 K CB 0.448 32.783 32.500 -0.276 0.000 0.824 209 K HN 0.371 nan 8.250 nan 0.000 0.510 210 G N 1.634 110.454 108.800 0.033 0.000 2.182 210 G HA2 -0.234 3.699 3.960 -0.044 0.000 0.248 210 G HA3 -0.234 3.699 3.960 -0.044 0.000 0.248 210 G C -0.099 174.849 174.900 0.081 0.000 1.042 210 G CA -0.442 44.712 45.100 0.091 0.000 0.775 210 G HN 0.079 nan 8.290 nan 0.000 0.501 211 F N -0.205 119.568 119.950 -0.294 0.000 2.485 211 F HA 0.482 4.982 4.527 -0.045 0.000 0.327 211 F C 1.831 177.582 175.800 -0.081 0.000 1.203 211 F CA -1.102 56.643 58.000 -0.425 0.000 1.295 211 F CB 0.203 39.045 39.000 -0.264 0.000 1.191 211 F HN 0.358 nan 8.300 nan 0.000 0.588 212 C N 3.388 122.794 119.300 0.177 0.000 2.702 212 C HA 0.194 4.628 4.460 -0.044 0.000 0.411 212 C C 1.269 176.493 174.990 0.389 0.000 1.286 212 C CA -0.505 58.720 59.018 0.345 0.000 1.979 212 C CB -0.990 27.036 27.740 0.477 0.000 2.728 212 C HN 0.675 nan 8.230 nan 0.000 0.652 213 L N 4.742 126.167 121.223 0.337 0.000 2.818 213 L HA 0.148 4.462 4.340 -0.044 0.000 0.243 213 L C 1.317 178.319 176.870 0.219 0.000 1.185 213 L CA -0.121 54.843 54.840 0.207 0.000 0.988 213 L CB -0.737 41.401 42.059 0.131 0.000 1.292 213 L HN 0.854 nan 8.230 nan 0.000 0.519 214 Y N 1.635 122.062 120.300 0.211 0.000 2.207 214 Y HA -0.259 4.265 4.550 -0.043 0.000 0.287 214 Y C 2.226 178.068 175.900 -0.097 0.000 1.156 214 Y CA 1.737 59.893 58.100 0.094 0.000 1.182 214 Y CB 0.127 38.715 38.460 0.213 0.000 0.979 214 Y HN 0.269 nan 8.280 nan 0.000 0.521 215 E N -0.510 119.573 120.200 -0.195 0.000 2.358 215 E HA -0.055 4.268 4.350 -0.044 0.000 0.195 215 E C 1.302 177.782 176.600 -0.201 0.000 1.010 215 E CA 0.469 56.689 56.400 -0.300 0.000 0.856 215 E CB -0.067 29.489 29.700 -0.240 0.000 0.795 215 E HN 0.457 nan 8.360 nan 0.000 0.504 216 L N -0.364 120.770 121.223 -0.148 0.000 2.685 216 L HA 0.226 4.539 4.340 -0.044 0.000 0.233 216 L C 1.048 177.922 176.870 0.006 0.000 1.173 216 L CA 0.136 54.911 54.840 -0.109 0.000 0.961 216 L CB 0.458 42.326 42.059 -0.317 0.000 1.217 216 L HN 0.221 nan 8.230 nan 0.000 0.478 217 G N -0.737 108.005 108.800 -0.097 0.000 2.159 217 G HA2 -0.286 3.647 3.960 -0.044 0.000 0.227 217 G HA3 -0.286 3.647 3.960 -0.044 0.000 0.227 217 G C 0.395 175.257 174.900 -0.063 0.000 0.986 217 G CA -0.078 44.964 45.100 -0.098 0.000 0.651 217 G HN 0.333 nan 8.290 nan 0.000 0.523 218 C N 1.578 120.873 119.300 -0.008 0.000 2.538 218 C HA 0.446 4.880 4.460 -0.044 0.000 0.408 218 C C 1.532 176.597 174.990 0.125 0.000 1.421 218 C CA 0.539 59.613 59.018 0.093 0.000 1.642 218 C CB 0.100 27.955 27.740 0.193 0.000 2.553 218 C HN 0.372 nan 8.230 nan 0.000 0.604 219 K N 4.328 124.792 120.400 0.107 0.000 2.399 219 K HA 0.152 4.446 4.320 -0.044 0.000 0.204 219 K C 1.791 178.437 176.600 0.075 0.000 1.023 219 K CA 0.658 57.003 56.287 0.096 0.000 1.127 219 K CB -0.180 32.374 32.500 0.089 0.000 0.856 219 K HN 0.980 nan 8.250 nan 0.000 0.514 220 G N 2.992 111.856 108.800 0.107 0.000 2.476 220 G HA2 -0.220 3.714 3.960 -0.044 0.000 0.218 220 G HA3 -0.220 3.714 3.960 -0.044 0.000 0.218 220 G C -1.062 173.826 174.900 -0.018 0.000 1.164 220 G CA 0.587 45.748 45.100 0.102 0.000 0.768 220 G HN 0.259 nan 8.290 nan 0.000 0.560 221 P HA 0.002 nan 4.420 nan 0.000 0.226 221 P C 1.263 178.451 177.300 -0.187 0.000 1.146 221 P CA 1.384 64.261 63.100 -0.371 0.000 0.773 221 P CB -0.016 31.333 31.700 -0.585 0.000 0.772 222 V N -6.788 113.067 119.914 -0.098 0.000 3.166 222 V HA 0.352 4.446 4.120 -0.044 0.000 0.332 222 V C -0.041 176.021 176.094 -0.053 0.000 1.434 222 V CA -0.164 62.100 62.300 -0.061 0.000 1.121 222 V CB -0.255 31.577 31.823 0.016 0.000 1.062 222 V HN -0.195 nan 8.190 nan 0.000 0.489 223 T N 1.067 115.549 114.554 -0.120 0.000 2.841 223 T HA 0.633 4.956 4.350 -0.044 0.000 0.285 223 T C -1.229 173.384 174.700 -0.144 0.000 0.991 223 T CA -0.080 61.994 62.100 -0.044 0.000 0.966 223 T CB 1.365 70.237 68.868 0.006 0.000 0.962 223 T HN 0.254 nan 8.240 nan 0.000 0.438 224 Y N 3.432 123.786 120.300 0.089 0.000 2.404 224 Y HA 0.593 5.116 4.550 -0.045 0.000 0.344 224 Y C 0.799 176.832 175.900 0.222 0.000 0.970 224 Y CA -0.313 57.867 58.100 0.132 0.000 1.180 224 Y CB 0.660 39.207 38.460 0.145 0.000 1.138 224 Y HN 0.534 nan 8.280 nan 0.000 0.510 225 N N 1.241 120.065 118.700 0.208 0.000 3.185 225 N HA 0.092 4.805 4.740 -0.044 0.000 0.238 225 N C -0.971 174.495 175.510 -0.073 0.000 1.451 225 N CA -0.586 52.522 53.050 0.097 0.000 0.888 225 N CB 1.021 39.595 38.487 0.145 0.000 1.413 225 N HN 0.553 nan 8.380 nan 0.000 0.511 226 N N -0.498 118.092 118.700 -0.183 0.000 2.234 226 N HA 0.127 4.841 4.740 -0.044 0.000 0.227 226 N C 0.861 176.172 175.510 -0.331 0.000 1.151 226 N CA -0.145 52.766 53.050 -0.231 0.000 0.865 226 N CB -0.958 37.407 38.487 -0.204 0.000 1.066 226 N HN 0.430 nan 8.380 nan 0.000 0.515 227 C N 1.196 120.307 119.300 -0.316 0.000 2.393 227 C HA -0.066 4.368 4.460 -0.044 0.000 0.276 227 C C -0.084 174.454 174.990 -0.754 0.000 1.215 227 C CA 1.019 59.819 59.018 -0.363 0.000 1.743 227 C CB -1.288 26.521 27.740 0.114 0.000 2.044 227 C HN 0.421 nan 8.230 nan 0.000 0.464 228 P HA -0.093 nan 4.420 nan 0.000 0.223 228 P C 1.259 178.173 177.300 -0.644 0.000 1.151 228 P CA 1.543 63.768 63.100 -1.458 0.000 0.787 228 P CB -0.211 30.705 31.700 -1.307 0.000 0.788 229 K N -0.080 120.043 120.400 -0.462 0.000 2.098 229 K HA -0.003 4.291 4.320 -0.044 0.000 0.203 229 K C 1.893 178.350 176.600 -0.239 0.000 1.051 229 K CA 1.497 57.615 56.287 -0.282 0.000 0.957 229 K CB -0.069 32.298 32.500 -0.221 0.000 0.738 229 K HN 0.074 nan 8.250 nan 0.000 0.447 230 V N -0.990 118.752 119.914 -0.286 0.000 3.565 230 V HA 0.181 4.275 4.120 -0.044 0.000 0.260 230 V C 0.726 176.663 176.094 -0.262 0.000 1.231 230 V CA -0.285 61.864 62.300 -0.250 0.000 1.100 230 V CB -0.726 30.939 31.823 -0.263 0.000 0.807 230 V HN 0.213 nan 8.190 nan 0.000 0.454 231 L N -1.581 119.454 121.223 -0.313 0.000 0.600 231 L HA -0.211 4.103 4.340 -0.044 0.000 0.356 231 L C -0.430 176.241 176.870 -0.331 0.000 1.022 231 L CA 0.536 55.271 54.840 -0.174 0.000 1.223 231 L CB -1.090 40.972 42.059 0.006 0.000 0.047 231 L HN 0.279 nan 8.230 nan 0.000 0.094 232 F N -0.123 119.866 119.950 0.065 0.000 2.480 232 F HA 0.379 4.881 4.527 -0.040 0.000 0.329 232 F C 0.972 176.796 175.800 0.041 0.000 1.091 232 F CA -0.060 57.968 58.000 0.046 0.000 0.972 232 F CB 1.410 40.450 39.000 0.066 0.000 1.150 232 F HN 0.599 nan 8.300 nan 0.000 0.467 233 N N 0.810 119.624 118.700 0.190 0.000 2.708 233 N HA -0.300 4.413 4.740 -0.044 0.000 0.251 233 N C -0.074 175.483 175.510 0.079 0.000 1.123 233 N CA 0.887 54.010 53.050 0.121 0.000 0.739 233 N CB -1.172 37.394 38.487 0.131 0.000 1.113 233 N HN 0.665 nan 8.380 nan 0.000 0.561 234 Q N -3.882 115.949 119.800 0.052 0.000 2.416 234 Q HA -0.210 4.104 4.340 -0.044 0.000 0.235 234 Q C 0.786 176.820 176.000 0.056 0.000 0.773 234 Q CA 1.539 57.361 55.803 0.031 0.000 1.286 234 Q CB -1.797 26.954 28.738 0.022 0.000 1.556 234 Q HN 0.843 nan 8.270 nan 0.000 0.650 235 V N -6.558 113.411 119.914 0.092 0.000 3.221 235 V HA 0.519 4.613 4.120 -0.044 0.000 0.254 235 V C 0.395 176.576 176.094 0.144 0.000 1.586 235 V CA 0.498 62.859 62.300 0.102 0.000 1.074 235 V CB 1.068 32.943 31.823 0.087 0.000 0.912 235 V HN 0.197 nan 8.190 nan 0.000 0.426 236 N N 0.035 118.859 118.700 0.207 0.000 2.961 236 N HA 0.473 5.187 4.740 -0.044 0.000 0.245 236 N C -2.319 173.468 175.510 0.461 0.000 1.404 236 N CA 0.043 53.255 53.050 0.270 0.000 0.880 236 N CB 2.562 41.150 38.487 0.167 0.000 1.461 236 N HN 0.521 nan 8.380 nan 0.000 0.510 237 W N 0.600 122.001 121.300 0.167 0.000 3.075 237 W HA 0.513 5.146 4.660 -0.045 0.000 0.334 237 W C -2.540 174.053 176.519 0.124 0.000 1.243 237 W CA -1.352 56.129 57.345 0.227 0.000 1.170 237 W CB -0.480 29.140 29.460 0.268 0.000 1.452 237 W HN 0.329 nan 8.180 nan 0.000 0.572 238 P HA -0.234 nan 4.420 nan 0.000 0.216 238 P C 1.827 178.863 177.300 -0.441 0.000 1.157 238 P CA 2.379 65.355 63.100 -0.208 0.000 0.880 238 P CB 0.249 31.894 31.700 -0.091 0.000 0.791 239 V N -0.473 118.821 119.914 -1.034 0.000 2.427 239 V HA -0.247 3.847 4.120 -0.044 0.000 0.248 239 V C 2.636 178.345 176.094 -0.642 0.000 1.051 239 V CA 1.775 63.542 62.300 -0.887 0.000 1.048 239 V CB -1.174 29.972 31.823 -1.128 0.000 0.666 239 V HN 0.207 nan 8.190 nan 0.000 0.456 240 Q N 0.045 119.321 119.800 -0.873 0.000 2.226 240 Q HA -0.136 4.178 4.340 -0.044 0.000 0.204 240 Q C 1.883 177.797 176.000 -0.143 0.000 0.975 240 Q CA 1.572 57.193 55.803 -0.302 0.000 0.866 240 Q CB -0.156 28.520 28.738 -0.104 0.000 0.915 240 Q HN 0.643 nan 8.270 nan 0.000 0.440 241 A N -0.533 122.185 122.820 -0.171 0.000 2.302 241 A HA 0.323 4.616 4.320 -0.044 0.000 0.219 241 A C 1.258 178.829 177.584 -0.021 0.000 1.243 241 A CA 0.669 52.666 52.037 -0.067 0.000 0.856 241 A CB -0.385 18.579 19.000 -0.061 0.000 0.893 241 A HN 0.567 nan 8.150 nan 0.000 0.491 242 G N -1.166 107.617 108.800 -0.029 0.000 2.143 242 G HA2 -0.253 3.681 3.960 -0.044 0.000 0.249 242 G HA3 -0.253 3.681 3.960 -0.044 0.000 0.249 242 G C 0.024 175.023 174.900 0.164 0.000 0.981 242 G CA 0.417 45.558 45.100 0.068 0.000 0.665 242 G HN 0.819 nan 8.290 nan 0.000 0.528 243 H N 1.062 120.132 119.070 -0.000 0.000 2.489 243 H HA 0.459 4.990 4.556 -0.043 0.000 0.343 243 H C -2.364 172.977 175.328 0.021 0.000 1.086 243 H CA -1.509 54.571 56.048 0.054 0.000 1.198 243 H CB 2.611 32.332 29.762 -0.068 0.000 1.490 243 H HN 0.107 nan 8.280 nan 0.000 0.504 244 P HA -0.101 nan 4.420 nan 0.000 0.266 244 P C 0.304 177.666 177.300 0.104 0.000 1.193 244 P CA -0.005 63.105 63.100 0.018 0.000 0.770 244 P CB 0.641 32.305 31.700 -0.060 0.000 0.836 245 C N 4.009 123.356 119.300 0.078 0.000 2.653 245 C HA 0.081 4.515 4.460 -0.044 0.000 0.421 245 C C 2.093 177.092 174.990 0.016 0.000 1.334 245 C CA -0.102 58.961 59.018 0.074 0.000 1.885 245 C CB -1.668 26.159 27.740 0.145 0.000 2.645 245 C HN 0.514 nan 8.230 nan 0.000 0.601 246 L N 4.801 125.975 121.223 -0.083 0.000 2.529 246 L HA 0.252 4.566 4.340 -0.044 0.000 0.223 246 L C 1.992 178.858 176.870 -0.007 0.000 1.113 246 L CA 0.834 55.596 54.840 -0.130 0.000 0.861 246 L CB -0.683 41.081 42.059 -0.492 0.000 1.012 246 L HN 1.110 nan 8.230 nan 0.000 0.461 247 G N 0.397 109.129 108.800 -0.114 0.000 2.182 247 G HA2 -0.310 3.623 3.960 -0.044 0.000 0.248 247 G HA3 -0.310 3.623 3.960 -0.044 0.000 0.248 247 G C 0.836 175.400 174.900 -0.560 0.000 1.042 247 G CA 0.276 45.288 45.100 -0.146 0.000 0.775 247 G HN 0.546 nan 8.290 nan 0.000 0.501 248 C N -0.267 118.506 119.300 -0.879 0.000 2.522 248 C HA 0.453 4.886 4.460 -0.044 0.000 0.271 248 C C 2.655 177.155 174.990 -0.818 0.000 1.425 248 C CA 1.206 59.174 59.018 -1.750 0.000 1.751 248 C CB -0.965 26.118 27.740 -1.095 0.000 1.775 248 C HN 1.179 nan 8.230 nan 0.000 0.557 249 S N -0.732 114.784 115.700 -0.306 0.000 2.556 249 S HA 0.173 4.617 4.470 -0.044 0.000 0.216 249 S C 0.180 174.818 174.600 0.062 0.000 0.970 249 S CA 0.011 58.214 58.200 0.004 0.000 0.912 249 S CB -0.325 62.990 63.200 0.192 0.000 0.790 249 S HN 0.674 nan 8.310 nan 0.000 0.504 250 E N 2.977 123.168 120.200 -0.014 0.000 2.266 250 E HA 0.388 4.712 4.350 -0.044 0.000 0.277 250 E C -2.814 173.781 176.600 -0.009 0.000 1.018 250 E CA -2.828 53.573 56.400 0.001 0.000 0.840 250 E CB 0.461 30.184 29.700 0.038 0.000 1.082 250 E HN 0.151 nan 8.360 nan 0.000 0.395 251 P HA -0.041 nan 4.420 nan 0.000 0.264 251 P C -0.493 176.792 177.300 -0.025 0.000 1.183 251 P CA 0.402 63.227 63.100 -0.458 0.000 0.763 251 P CB 0.295 31.558 31.700 -0.728 0.000 0.807 252 D N 0.904 121.384 120.400 0.133 0.000 2.983 252 D HA -0.235 4.378 4.640 -0.044 0.000 0.225 252 D C 0.752 177.092 176.300 0.066 0.000 1.174 252 D CA 0.877 54.950 54.000 0.122 0.000 0.831 252 D CB -1.838 38.999 40.800 0.062 0.000 1.104 252 D HN 0.531 nan 8.370 nan 0.000 0.421 253 F N -1.595 118.334 119.950 -0.036 0.000 2.202 253 F HA -0.116 4.390 4.527 -0.035 0.000 0.301 253 F C 2.134 177.861 175.800 -0.122 0.000 1.082 253 F CA 0.769 58.700 58.000 -0.115 0.000 1.313 253 F CB -1.048 37.849 39.000 -0.171 0.000 1.024 253 F HN 0.080 nan 8.300 nan 0.000 0.495 254 W N 1.426 122.293 121.300 -0.722 0.000 2.313 254 W HA -0.212 4.467 4.660 0.030 0.000 0.293 254 W C 1.890 178.229 176.519 -0.300 0.000 1.216 254 W CA 1.453 58.490 57.345 -0.514 0.000 1.223 254 W CB -0.386 28.819 29.460 -0.426 0.000 1.138 254 W HN 0.116 nan 8.180 nan 0.000 0.535 255 D N -2.041 118.353 120.400 -0.010 0.000 2.422 255 D HA -0.039 4.575 4.640 -0.044 0.000 0.218 255 D C 2.188 178.457 176.300 -0.053 0.000 1.047 255 D CA 1.733 55.714 54.000 -0.031 0.000 0.885 255 D CB -0.325 40.479 40.800 0.006 0.000 1.035 255 D HN 0.192 nan 8.370 nan 0.000 0.502 256 T N -1.557 112.979 114.554 -0.029 0.000 3.035 256 T HA 0.025 4.349 4.350 -0.044 0.000 0.259 256 T C 1.659 176.344 174.700 -0.025 0.000 1.078 256 T CA 0.396 62.488 62.100 -0.013 0.000 1.132 256 T CB 0.096 68.975 68.868 0.018 0.000 0.900 256 T HN -0.119 nan 8.240 nan 0.000 0.480 257 M N 2.682 122.259 119.600 -0.039 0.000 2.428 257 M HA 0.242 4.695 4.480 -0.044 0.000 0.239 257 M C 0.649 176.791 176.300 -0.264 0.000 1.121 257 M CA 0.277 55.563 55.300 -0.024 0.000 1.019 257 M CB -0.378 32.353 32.600 0.219 0.000 1.485 257 M HN 0.411 nan 8.290 nan 0.000 0.484 258 T N -0.212 114.093 114.554 -0.416 0.000 2.875 258 T HA 0.600 4.923 4.350 -0.044 0.000 0.284 258 T C -2.583 171.979 174.700 -0.229 0.000 0.995 258 T CA -1.656 60.124 62.100 -0.534 0.000 1.060 258 T CB 1.072 69.595 68.868 -0.574 0.000 0.967 258 T HN -0.026 nan 8.240 nan 0.000 0.476 259 P HA 0.233 nan 4.420 nan 0.000 0.271 259 P C 0.077 177.321 177.300 -0.094 0.000 1.216 259 P CA -0.532 62.498 63.100 -0.117 0.000 0.771 259 P CB 0.231 31.934 31.700 0.006 0.000 0.864 260 F N 0.358 120.317 119.950 0.015 0.000 2.234 260 F HA -0.079 4.415 4.527 -0.055 0.000 0.299 260 F C 1.493 177.128 175.800 -0.275 0.000 1.087 260 F CA 1.345 59.258 58.000 -0.145 0.000 1.340 260 F CB -0.833 38.031 39.000 -0.227 0.000 1.031 260 F HN 0.388 nan 8.300 nan 0.000 0.500 261 Y N -0.315 120.120 120.300 0.225 0.000 2.495 261 Y HA 0.232 4.754 4.550 -0.048 0.000 0.293 261 Y C 0.474 176.387 175.900 0.022 0.000 1.186 261 Y CA -0.244 57.934 58.100 0.131 0.000 1.266 261 Y CB -0.480 38.077 38.460 0.161 0.000 1.101 261 Y HN 0.028 nan 8.280 nan 0.000 0.517 262 E N -0.940 119.302 120.200 0.070 0.000 2.450 262 E HA 0.297 4.621 4.350 -0.044 0.000 0.272 262 E C -0.053 176.488 176.600 -0.098 0.000 0.967 262 E CA -0.645 55.741 56.400 -0.023 0.000 0.818 262 E CB 1.324 31.023 29.700 -0.002 0.000 1.401 262 E HN -0.042 nan 8.360 nan 0.000 0.450 263 Q N -0.384 119.331 119.800 -0.143 0.000 2.189 263 Q HA 0.233 4.547 4.340 -0.044 0.000 0.223 263 Q C 0.382 176.331 176.000 -0.085 0.000 0.828 263 Q CA -0.075 55.631 55.803 -0.161 0.000 0.967 263 Q CB 1.564 30.121 28.738 -0.300 0.000 1.139 263 Q HN 0.592 nan 8.270 nan 0.000 0.497 264 G N 0.000 108.762 108.800 -0.064 0.000 5.446 264 G HA2 0.000 3.934 3.960 -0.044 0.000 0.244 264 G HA3 0.000 3.934 3.960 -0.044 0.000 0.244 264 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925