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 3h3x_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 0.000 177.617 177.584 0.055 0.000 1.274 3 A CA 0.000 52.060 52.037 0.039 0.000 0.836 3 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 4 K N 3.120 123.551 120.400 0.053 0.000 2.322 4 K HA 0.275 4.571 4.320 -0.039 0.000 0.283 4 K C 0.011 176.670 176.600 0.099 0.000 1.042 4 K CA -0.384 55.948 56.287 0.074 0.000 0.958 4 K CB 0.460 32.993 32.500 0.055 0.000 0.984 4 K HN 0.731 nan 8.250 nan 0.000 0.473 5 H N 4.671 123.761 119.070 0.033 0.000 2.886 5 H HA 0.058 4.590 4.556 -0.039 0.000 0.329 5 H C -0.723 174.634 175.328 0.047 0.000 1.044 5 H CA 0.387 56.460 56.048 0.041 0.000 1.456 5 H CB 0.543 30.331 29.762 0.043 0.000 1.464 5 H HN 0.588 nan 8.280 nan 0.000 0.573 6 R N 5.524 125.821 120.500 -0.337 0.000 2.428 6 R HA 0.264 4.580 4.340 -0.039 0.000 0.294 6 R C -2.330 173.757 176.300 -0.354 0.000 1.000 6 R CA -1.812 54.152 56.100 -0.226 0.000 0.960 6 R CB 0.816 31.041 30.300 -0.125 0.000 1.076 6 R HN 0.555 nan 8.270 nan 0.000 0.475 7 P HA -0.024 nan 4.420 nan 0.000 0.271 7 P C -0.622 176.749 177.300 0.118 0.000 1.216 7 P CA -0.060 63.103 63.100 0.104 0.000 0.771 7 P CB 0.997 32.798 31.700 0.168 0.000 0.864 8 S N 2.375 118.204 115.700 0.215 0.000 2.523 8 S HA 0.314 4.760 4.470 -0.039 0.000 0.275 8 S C -0.403 174.392 174.600 0.325 0.000 1.281 8 S CA -0.430 57.907 58.200 0.228 0.000 1.050 8 S CB -0.226 63.128 63.200 0.258 0.000 0.937 8 S HN 0.160 nan 8.310 nan 0.000 0.492 9 V N 6.377 126.451 119.914 0.267 0.000 2.407 9 V HA 0.410 4.506 4.120 -0.039 0.000 0.291 9 V C -0.401 175.862 176.094 0.283 0.000 1.018 9 V CA -0.754 61.728 62.300 0.304 0.000 0.842 9 V CB 1.745 33.725 31.823 0.261 0.000 0.996 9 V HN 0.730 nan 8.190 nan 0.000 0.426 10 V N 4.600 124.677 119.914 0.270 0.000 2.407 10 V HA 0.401 4.498 4.120 -0.039 0.000 0.278 10 V C -0.604 175.675 176.094 0.308 0.000 1.037 10 V CA -0.515 61.918 62.300 0.222 0.000 0.900 10 V CB 1.646 33.455 31.823 -0.023 0.000 0.983 10 V HN 0.870 nan 8.190 nan 0.000 0.459 11 W N 7.089 128.497 121.300 0.179 0.000 2.361 11 W HA 0.633 5.266 4.660 -0.044 0.000 0.314 11 W C -1.406 175.200 176.519 0.145 0.000 1.041 11 W CA -1.193 56.220 57.345 0.115 0.000 1.241 11 W CB 1.403 30.907 29.460 0.074 0.000 1.279 11 W HN 0.400 nan 8.180 nan 0.000 0.436 12 L N 5.648 127.086 121.223 0.359 0.000 2.331 12 L HA 0.342 4.658 4.340 -0.039 0.000 0.275 12 L C -0.605 176.389 176.870 0.206 0.000 1.022 12 L CA -1.065 53.967 54.840 0.320 0.000 0.812 12 L CB 1.672 43.830 42.059 0.166 0.000 1.257 12 L HN 0.291 nan 8.230 nan 0.000 0.435 13 H N 1.073 120.324 119.070 0.303 0.000 2.511 13 H HA 0.389 4.920 4.556 -0.042 0.000 0.328 13 H C -0.582 174.839 175.328 0.155 0.000 1.044 13 H CA -0.360 55.821 56.048 0.221 0.000 1.212 13 H CB 1.242 31.100 29.762 0.160 0.000 1.428 13 H HN 0.579 nan 8.280 nan 0.000 0.483 14 N N 1.169 120.001 118.700 0.219 0.000 2.123 14 N HA 0.440 5.157 4.740 -0.039 0.000 0.202 14 N C -0.237 175.358 175.510 0.143 0.000 1.383 14 N CA -0.666 52.478 53.050 0.158 0.000 0.990 14 N CB 0.399 38.953 38.487 0.112 0.000 1.258 14 N HN 0.492 nan 8.380 nan 0.000 0.335 15 A N 0.928 123.815 122.820 0.113 0.000 2.671 15 A HA 0.336 4.633 4.320 -0.039 0.000 0.306 15 A C -0.852 176.794 177.584 0.102 0.000 1.473 15 A CA 0.182 52.278 52.037 0.099 0.000 1.155 15 A CB -1.040 18.009 19.000 0.082 0.000 1.123 15 A HN 0.535 nan 8.150 nan 0.000 0.545 16 E N 0.024 120.294 120.200 0.117 0.000 2.449 16 E HA 0.481 4.808 4.350 -0.039 0.000 0.278 16 E C 0.083 176.747 176.600 0.107 0.000 0.992 16 E CA -0.237 56.241 56.400 0.130 0.000 0.807 16 E CB 0.331 30.145 29.700 0.191 0.000 1.350 16 E HN 0.536 nan 8.360 nan 0.000 0.462 17 C N -1.379 117.985 119.300 0.106 0.000 3.183 17 C HA 0.452 4.888 4.460 -0.039 0.000 0.285 17 C C 0.630 175.665 174.990 0.075 0.000 1.313 17 C CA 0.492 59.555 59.018 0.075 0.000 1.711 17 C CB -1.251 26.532 27.740 0.072 0.000 2.135 17 C HN 0.821 nan 8.230 nan 0.000 0.651 18 T N 0.031 114.656 114.554 0.119 0.000 6.412 18 T HA -0.195 4.132 4.350 -0.039 0.000 0.279 18 T C 1.273 176.030 174.700 0.094 0.000 2.177 18 T CA 1.419 63.590 62.100 0.118 0.000 3.599 18 T CB -2.064 66.815 68.868 0.018 0.000 1.259 18 T HN 0.936 nan 8.240 nan 0.000 1.146 19 G N -0.183 108.672 108.800 0.092 0.000 2.450 19 G HA2 -0.203 3.733 3.960 -0.039 0.000 0.220 19 G HA3 -0.203 3.733 3.960 -0.039 0.000 0.220 19 G C 1.699 176.650 174.900 0.086 0.000 1.130 19 G CA 1.364 46.511 45.100 0.079 0.000 0.760 19 G HN 0.712 nan 8.290 nan 0.000 0.557 20 C N 0.209 119.574 119.300 0.109 0.000 2.457 20 C HA 0.042 4.479 4.460 -0.039 0.000 0.278 20 C C 3.208 178.275 174.990 0.129 0.000 1.309 20 C CA 1.360 60.432 59.018 0.090 0.000 1.735 20 C CB -0.865 26.915 27.740 0.067 0.000 1.992 20 C HN 0.431 nan 8.230 nan 0.000 0.493 21 T N 0.803 115.466 114.554 0.182 0.000 2.708 21 T HA -0.150 4.176 4.350 -0.039 0.000 0.266 21 T C 1.764 176.478 174.700 0.023 0.000 1.037 21 T CA 1.309 63.458 62.100 0.083 0.000 1.146 21 T CB -0.284 68.591 68.868 0.012 0.000 0.865 21 T HN 0.563 nan 8.240 nan 0.000 0.435 22 E N 1.176 121.397 120.200 0.035 0.000 2.085 22 E HA -0.124 4.202 4.350 -0.039 0.000 0.194 22 E C 2.560 179.193 176.600 0.054 0.000 0.994 22 E CA 1.244 57.662 56.400 0.030 0.000 0.801 22 E CB -0.416 29.301 29.700 0.028 0.000 0.743 22 E HN 0.514 nan 8.360 nan 0.000 0.453 23 A N 1.754 124.616 122.820 0.070 0.000 1.858 23 A HA -0.103 4.194 4.320 -0.039 0.000 0.216 23 A C 2.506 180.151 177.584 0.102 0.000 1.190 23 A CA 2.201 54.292 52.037 0.091 0.000 0.617 23 A CB -0.817 18.243 19.000 0.099 0.000 0.827 23 A HN 0.279 nan 8.150 nan 0.000 0.443 24 A N 0.861 123.741 122.820 0.099 0.000 1.896 24 A HA -0.241 4.056 4.320 -0.039 0.000 0.220 24 A C 2.075 179.758 177.584 0.164 0.000 1.206 24 A CA 2.057 54.202 52.037 0.180 0.000 0.647 24 A CB -1.089 18.068 19.000 0.262 0.000 0.828 24 A HN 1.197 nan 8.150 nan 0.000 0.455 25 I N -3.906 116.725 120.570 0.102 0.000 3.334 25 I HA -0.031 4.115 4.170 -0.039 0.000 0.282 25 I C 1.367 177.542 176.117 0.098 0.000 1.313 25 I CA 0.638 61.991 61.300 0.088 0.000 1.396 25 I CB -0.163 37.861 38.000 0.041 0.000 1.054 25 I HN 0.023 nan 8.210 nan 0.000 0.495 26 R N 1.117 121.672 120.500 0.092 0.000 2.313 26 R HA 0.131 4.448 4.340 -0.039 0.000 0.199 26 R C 0.924 177.248 176.300 0.039 0.000 0.958 26 R CA 0.174 56.324 56.100 0.084 0.000 1.047 26 R CB -1.056 29.297 30.300 0.088 0.000 0.955 26 R HN 0.383 nan 8.270 nan 0.000 0.481 27 T N 1.399 115.973 114.554 0.032 0.000 2.934 27 T HA 0.112 4.438 4.350 -0.039 0.000 0.306 27 T C 1.389 175.944 174.700 -0.240 0.000 1.042 27 T CA 0.040 62.110 62.100 -0.049 0.000 1.145 27 T CB 0.376 69.252 68.868 0.013 0.000 0.982 27 T HN 0.395 nan 8.240 nan 0.000 0.544 28 I N 1.295 121.644 120.570 -0.369 0.000 4.240 28 I HA 0.535 4.682 4.170 -0.039 0.000 0.331 28 I C 0.465 176.269 176.117 -0.522 0.000 1.381 28 I CA -0.301 60.527 61.300 -0.787 0.000 1.136 28 I CB 0.277 37.907 38.000 -0.615 0.000 1.137 28 I HN 0.384 nan 8.210 nan 0.000 0.411 29 K N 3.632 123.871 120.400 -0.269 0.000 2.950 29 K HA 0.454 4.751 4.320 -0.039 0.000 0.199 29 K C -2.841 173.707 176.600 -0.088 0.000 1.144 29 K CA -1.185 55.013 56.287 -0.148 0.000 0.983 29 K CB 1.412 33.846 32.500 -0.110 0.000 1.187 29 K HN 0.093 nan 8.250 nan 0.000 0.595 30 P HA 0.279 nan 4.420 nan 0.000 0.287 30 P C -0.664 176.589 177.300 -0.078 0.000 1.296 30 P CA -0.525 62.546 63.100 -0.048 0.000 0.811 30 P CB 0.650 32.365 31.700 0.026 0.000 1.211 31 Y N -0.370 119.942 120.300 0.019 0.000 2.550 31 Y HA -0.030 4.497 4.550 -0.040 0.000 0.343 31 Y C 2.132 178.051 175.900 0.031 0.000 1.245 31 Y CA 0.179 58.294 58.100 0.025 0.000 1.462 31 Y CB -0.024 38.447 38.460 0.018 0.000 1.340 31 Y HN 0.202 nan 8.280 nan 0.000 0.604 32 I N 2.007 122.707 120.570 0.217 0.000 2.315 32 I HA -0.340 3.806 4.170 -0.039 0.000 0.251 32 I C 2.012 178.198 176.117 0.114 0.000 1.125 32 I CA 1.873 63.259 61.300 0.143 0.000 1.392 32 I CB -0.499 37.574 38.000 0.121 0.000 1.065 32 I HN 0.833 nan 8.210 nan 0.000 0.424 33 D N 0.466 120.935 120.400 0.115 0.000 2.117 33 D HA -0.145 4.471 4.640 -0.039 0.000 0.198 33 D C 2.035 178.376 176.300 0.067 0.000 0.982 33 D CA 1.346 55.386 54.000 0.067 0.000 0.828 33 D CB -0.820 40.001 40.800 0.035 0.000 0.967 33 D HN 0.393 nan 8.370 nan 0.000 0.464 34 A N 0.613 123.489 122.820 0.093 0.000 1.930 34 A HA -0.050 4.246 4.320 -0.039 0.000 0.217 34 A C 2.285 179.904 177.584 0.058 0.000 1.175 34 A CA 1.189 53.270 52.037 0.074 0.000 0.627 34 A CB -0.862 18.195 19.000 0.095 0.000 0.815 34 A HN 0.253 nan 8.150 nan 0.000 0.443 35 L N 0.488 121.752 121.223 0.068 0.000 1.989 35 L HA -0.157 4.160 4.340 -0.039 0.000 0.211 35 L C 2.298 179.199 176.870 0.052 0.000 1.071 35 L CA 2.422 57.295 54.840 0.056 0.000 0.749 35 L CB -0.398 41.705 42.059 0.074 0.000 0.890 35 L HN 0.617 nan 8.230 nan 0.000 0.431 36 I N -4.368 116.238 120.570 0.060 0.000 3.419 36 I HA -0.051 4.096 4.170 -0.039 0.000 0.286 36 I C 1.747 177.884 176.117 0.035 0.000 1.268 36 I CA 0.755 62.087 61.300 0.053 0.000 1.414 36 I CB -0.149 37.884 38.000 0.056 0.000 1.074 36 I HN 0.173 nan 8.210 nan 0.000 0.457 37 L N 0.253 121.495 121.223 0.031 0.000 2.470 37 L HA 0.174 4.491 4.340 -0.039 0.000 0.219 37 L C 1.441 178.322 176.870 0.017 0.000 1.071 37 L CA 0.561 55.413 54.840 0.022 0.000 0.850 37 L CB -0.035 42.036 42.059 0.021 0.000 1.040 37 L HN 0.190 nan 8.230 nan 0.000 0.475 38 D N -1.812 118.600 120.400 0.020 0.000 2.597 38 D HA 0.023 4.640 4.640 -0.039 0.000 0.261 38 D C 1.889 178.193 176.300 0.007 0.000 1.023 38 D CA 0.867 54.876 54.000 0.014 0.000 0.927 38 D CB 0.498 41.309 40.800 0.019 0.000 1.168 38 D HN -0.001 nan 8.370 nan 0.000 0.491 39 T N 1.220 115.779 114.554 0.008 0.000 2.904 39 T HA 0.216 4.542 4.350 -0.039 0.000 0.243 39 T C 1.279 175.975 174.700 -0.008 0.000 1.024 39 T CA 0.261 62.359 62.100 -0.002 0.000 1.158 39 T CB 0.486 69.350 68.868 -0.007 0.000 0.867 39 T HN 0.148 nan 8.240 nan 0.000 0.429 40 I N -1.452 119.121 120.570 0.005 0.000 3.023 40 I HA 0.738 4.884 4.170 -0.039 0.000 0.312 40 I C -0.493 175.634 176.117 0.015 0.000 1.056 40 I CA -1.054 60.253 61.300 0.013 0.000 1.033 40 I CB 2.165 40.188 38.000 0.038 0.000 1.233 40 I HN -0.149 nan 8.210 nan 0.000 0.462 41 S N 3.354 119.064 115.700 0.017 0.000 2.488 41 S HA 0.397 4.843 4.470 -0.039 0.000 0.310 41 S C -0.580 174.071 174.600 0.086 0.000 1.093 41 S CA -0.586 57.629 58.200 0.026 0.000 1.129 41 S CB 0.110 63.297 63.200 -0.021 0.000 0.989 41 S HN 0.502 nan 8.310 nan 0.000 0.479 42 L N 5.322 126.604 121.223 0.098 0.000 2.454 42 L HA 0.378 4.695 4.340 -0.039 0.000 0.284 42 L C 0.308 177.250 176.870 0.121 0.000 1.139 42 L CA 0.593 55.518 54.840 0.141 0.000 0.911 42 L CB 0.280 42.420 42.059 0.136 0.000 1.262 42 L HN 0.536 nan 8.230 nan 0.000 0.453 43 D N 3.691 124.183 120.400 0.154 0.000 2.360 43 D HA 0.051 4.667 4.640 -0.039 0.000 0.210 43 D C -0.876 175.550 176.300 0.210 0.000 1.047 43 D CA 0.732 54.817 54.000 0.142 0.000 0.854 43 D CB 0.198 41.071 40.800 0.121 0.000 0.936 43 D HN 0.453 nan 8.370 nan 0.000 0.514 44 Y N 0.615 120.956 120.300 0.068 0.000 2.376 44 Y HA 0.317 4.843 4.550 -0.041 0.000 0.321 44 Y C -1.721 174.240 175.900 0.102 0.000 1.189 44 Y CA -0.629 57.506 58.100 0.059 0.000 1.069 44 Y CB 1.354 39.833 38.460 0.031 0.000 1.292 44 Y HN -0.363 nan 8.280 nan 0.000 0.430 45 Q N 5.279 124.852 119.800 -0.378 0.000 2.605 45 Q HA 0.178 4.495 4.340 -0.039 0.000 0.228 45 Q C -0.374 175.388 176.000 -0.397 0.000 0.805 45 Q CA -0.126 55.504 55.803 -0.290 0.000 0.894 45 Q CB 1.628 30.224 28.738 -0.237 0.000 1.469 45 Q HN 1.070 nan 8.270 nan 0.000 0.445 46 E N 0.212 120.180 120.200 -0.387 0.000 2.153 46 E HA -0.130 4.197 4.350 -0.039 0.000 0.194 46 E C 0.997 177.403 176.600 -0.323 0.000 0.988 46 E CA 1.957 58.132 56.400 -0.374 0.000 0.811 46 E CB 0.499 30.049 29.700 -0.251 0.000 0.746 46 E HN 0.600 nan 8.360 nan 0.000 0.466 47 T N 0.989 115.321 114.554 -0.370 0.000 2.746 47 T HA -0.134 4.193 4.350 -0.039 0.000 0.267 47 T C 1.971 176.539 174.700 -0.220 0.000 1.039 47 T CA 1.510 63.423 62.100 -0.313 0.000 1.142 47 T CB -0.148 68.527 68.868 -0.322 0.000 0.866 47 T HN 0.370 nan 8.240 nan 0.000 0.444 48 I N -1.529 118.911 120.570 -0.216 0.000 4.327 48 I HA 0.398 4.544 4.170 -0.039 0.000 0.331 48 I C 0.637 176.672 176.117 -0.136 0.000 1.348 48 I CA -0.672 60.533 61.300 -0.158 0.000 1.152 48 I CB -0.163 37.751 38.000 -0.143 0.000 1.151 48 I HN 0.099 nan 8.210 nan 0.000 0.410 49 M N 1.114 120.614 119.600 -0.166 0.000 2.248 49 M HA 0.516 4.972 4.480 -0.039 0.000 0.337 49 M C 1.190 177.432 176.300 -0.096 0.000 1.121 49 M CA 0.607 55.827 55.300 -0.133 0.000 1.155 49 M CB 1.233 33.723 32.600 -0.183 0.000 1.514 49 M HN 0.074 nan 8.290 nan 0.000 0.452 50 A N 3.316 126.099 122.820 -0.061 0.000 1.898 50 A HA 0.268 4.565 4.320 -0.039 0.000 0.216 50 A C 1.344 178.909 177.584 -0.033 0.000 1.181 50 A CA 1.183 53.195 52.037 -0.041 0.000 0.620 50 A CB -0.844 18.141 19.000 -0.024 0.000 0.819 50 A HN 1.035 nan 8.150 nan 0.000 0.442 51 A N -0.453 122.353 122.820 -0.023 0.000 2.462 51 A HA 0.558 4.854 4.320 -0.039 0.000 0.243 51 A C 0.422 178.000 177.584 -0.010 0.000 1.076 51 A CA 0.350 52.385 52.037 -0.003 0.000 0.773 51 A CB -0.146 18.870 19.000 0.026 0.000 1.010 51 A HN 1.388 nan 8.150 nan 0.000 0.493 52 A N 1.304 124.127 122.820 0.004 0.000 2.387 52 A HA 0.876 5.172 4.320 -0.039 0.000 0.303 52 A C 1.103 178.707 177.584 0.033 0.000 1.145 52 A CA 0.242 52.284 52.037 0.008 0.000 0.801 52 A CB 0.397 19.394 19.000 -0.005 0.000 1.342 52 A HN 2.802 nan 8.150 nan 0.000 0.440 53 G N 0.328 109.152 108.800 0.040 0.000 2.651 53 G HA2 -0.353 3.583 3.960 -0.039 0.000 0.315 53 G HA3 -0.353 3.583 3.960 -0.039 0.000 0.315 53 G C 0.794 175.739 174.900 0.074 0.000 1.258 53 G CA 1.137 46.267 45.100 0.051 0.000 1.002 53 G HN 0.888 nan 8.290 nan 0.000 0.551 54 E N 0.641 120.878 120.200 0.062 0.000 2.072 54 E HA 0.057 4.383 4.350 -0.039 0.000 0.191 54 E C 3.074 179.723 176.600 0.082 0.000 0.985 54 E CA 1.248 57.691 56.400 0.073 0.000 0.801 54 E CB -0.318 29.413 29.700 0.052 0.000 0.750 54 E HN 0.707 nan 8.360 nan 0.000 0.452 55 A N 1.832 124.691 122.820 0.066 0.000 1.884 55 A HA -0.279 4.018 4.320 -0.039 0.000 0.219 55 A C 2.447 180.089 177.584 0.096 0.000 1.197 55 A CA 2.215 54.292 52.037 0.067 0.000 0.637 55 A CB -0.963 18.064 19.000 0.046 0.000 0.827 55 A HN 0.325 nan 8.150 nan 0.000 0.450 56 A N -0.689 122.196 122.820 0.108 0.000 1.883 56 A HA -0.233 4.064 4.320 -0.039 0.000 0.217 56 A C 2.093 179.834 177.584 0.262 0.000 1.186 56 A CA 2.008 54.152 52.037 0.178 0.000 0.624 56 A CB -0.642 18.449 19.000 0.151 0.000 0.822 56 A HN 0.713 nan 8.150 nan 0.000 0.444 57 E N -0.255 120.067 120.200 0.203 0.000 2.110 57 E HA -0.098 4.228 4.350 -0.039 0.000 0.193 57 E C 2.115 178.835 176.600 0.201 0.000 0.988 57 E CA 0.945 57.456 56.400 0.185 0.000 0.804 57 E CB -0.252 29.572 29.700 0.207 0.000 0.745 57 E HN 0.539 nan 8.360 nan 0.000 0.458 58 A N 1.419 124.344 122.820 0.176 0.000 1.877 58 A HA -0.126 4.170 4.320 -0.039 0.000 0.216 58 A C 2.459 180.112 177.584 0.114 0.000 1.186 58 A CA 1.877 54.007 52.037 0.155 0.000 0.620 58 A CB -0.929 18.134 19.000 0.104 0.000 0.822 58 A HN 0.419 nan 8.150 nan 0.000 0.443 59 A N -0.562 122.327 122.820 0.115 0.000 1.948 59 A HA -0.115 4.182 4.320 -0.039 0.000 0.220 59 A C 2.146 179.761 177.584 0.051 0.000 1.177 59 A CA 1.914 54.019 52.037 0.112 0.000 0.636 59 A CB -0.636 18.463 19.000 0.166 0.000 0.815 59 A HN 0.726 nan 8.150 nan 0.000 0.449 60 L N -0.675 120.508 121.223 -0.066 0.000 1.994 60 L HA -0.145 4.171 4.340 -0.039 0.000 0.208 60 L C 2.203 178.840 176.870 -0.387 0.000 1.071 60 L CA 2.560 57.136 54.840 -0.439 0.000 0.745 60 L CB -0.954 40.513 42.059 -0.987 0.000 0.892 60 L HN 0.553 nan 8.230 nan 0.000 0.431 61 H N -1.375 117.621 119.070 -0.123 0.000 2.491 61 H HA -0.071 4.461 4.556 -0.039 0.000 0.290 61 H C 2.184 177.478 175.328 -0.056 0.000 1.050 61 H CA 1.300 57.293 56.048 -0.091 0.000 1.309 61 H CB 0.077 29.804 29.762 -0.059 0.000 1.392 61 H HN 0.521 nan 8.280 nan 0.000 0.554 62 Q N -0.106 119.719 119.800 0.041 0.000 2.083 62 Q HA -0.028 4.288 4.340 -0.039 0.000 0.198 62 Q C 2.546 178.551 176.000 0.008 0.000 0.969 62 Q CA 1.000 56.825 55.803 0.038 0.000 0.838 62 Q CB 0.064 28.832 28.738 0.051 0.000 0.900 62 Q HN 0.522 nan 8.270 nan 0.000 0.436 63 A N 0.643 123.436 122.820 -0.044 0.000 1.930 63 A HA -0.104 4.192 4.320 -0.039 0.000 0.217 63 A C 1.980 179.461 177.584 -0.172 0.000 1.175 63 A CA 0.874 52.868 52.037 -0.072 0.000 0.627 63 A CB -0.514 18.428 19.000 -0.096 0.000 0.815 63 A HN 0.280 nan 8.150 nan 0.000 0.443 64 L N -0.755 120.309 121.223 -0.266 0.000 2.201 64 L HA -0.121 4.196 4.340 -0.039 0.000 0.212 64 L C 1.823 178.714 176.870 0.035 0.000 1.105 64 L CA 1.195 55.860 54.840 -0.291 0.000 0.775 64 L CB -0.352 41.557 42.059 -0.249 0.000 0.913 64 L HN 0.478 nan 8.230 nan 0.000 0.440 65 E N -0.119 120.106 120.200 0.041 0.000 2.463 65 E HA 0.106 4.432 4.350 -0.039 0.000 0.193 65 E C 0.990 177.641 176.600 0.085 0.000 1.041 65 E CA -0.259 56.186 56.400 0.076 0.000 0.879 65 E CB 0.321 30.056 29.700 0.059 0.000 0.997 65 E HN 0.337 nan 8.360 nan 0.000 0.478 66 G N 1.407 110.271 108.800 0.107 0.000 2.353 66 G HA2 -0.129 3.807 3.960 -0.039 0.000 0.239 66 G HA3 -0.129 3.807 3.960 -0.039 0.000 0.239 66 G C 0.644 175.606 174.900 0.102 0.000 1.295 66 G CA -0.203 44.967 45.100 0.116 0.000 0.884 66 G HN -0.044 nan 8.290 nan 0.000 0.537 67 K N 0.585 121.027 120.400 0.069 0.000 2.097 67 K HA -0.060 4.237 4.320 -0.039 0.000 0.206 67 K C 1.797 178.407 176.600 0.017 0.000 1.049 67 K CA 1.447 57.754 56.287 0.033 0.000 0.933 67 K CB 0.143 32.650 32.500 0.011 0.000 0.717 67 K HN 0.561 nan 8.250 nan 0.000 0.442 68 D N 0.085 120.499 120.400 0.024 0.000 2.328 68 D HA 0.093 4.710 4.640 -0.039 0.000 0.226 68 D C 0.720 177.040 176.300 0.033 0.000 1.066 68 D CA 0.756 54.754 54.000 -0.003 0.000 0.861 68 D CB 0.059 40.818 40.800 -0.069 0.000 0.912 68 D HN 0.282 nan 8.370 nan 0.000 0.521 69 G N 1.422 110.255 108.800 0.055 0.000 2.804 69 G HA2 -0.215 3.722 3.960 -0.039 0.000 0.230 69 G HA3 -0.215 3.722 3.960 -0.039 0.000 0.230 69 G C -0.642 174.314 174.900 0.093 0.000 1.386 69 G CA -0.108 44.989 45.100 -0.005 0.000 0.875 69 G HN 0.362 nan 8.290 nan 0.000 0.557 70 Y N -3.738 116.514 120.300 -0.080 0.000 2.638 70 Y HA 0.751 5.277 4.550 -0.040 0.000 0.335 70 Y C -0.845 174.942 175.900 -0.188 0.000 1.155 70 Y CA -2.157 55.926 58.100 -0.028 0.000 1.046 70 Y CB 0.577 39.060 38.460 0.039 0.000 1.303 70 Y HN 0.755 nan 8.280 nan 0.000 0.460 71 Y N 1.551 121.968 120.300 0.195 0.000 2.419 71 Y HA 0.607 5.133 4.550 -0.040 0.000 0.328 71 Y C -0.657 175.394 175.900 0.252 0.000 1.162 71 Y CA -0.954 57.218 58.100 0.119 0.000 1.174 71 Y CB 1.841 40.342 38.460 0.067 0.000 1.228 71 Y HN 0.644 nan 8.280 nan 0.000 0.473 72 L N 3.027 124.435 121.223 0.308 0.000 2.305 72 L HA 0.629 4.946 4.340 -0.039 0.000 0.284 72 L C -1.244 175.679 176.870 0.089 0.000 1.013 72 L CA -0.627 54.349 54.840 0.226 0.000 0.819 72 L CB 1.083 43.259 42.059 0.194 0.000 1.227 72 L HN 0.410 nan 8.230 nan 0.000 0.417 73 V N 5.985 125.891 119.914 -0.013 0.000 2.398 73 V HA 0.555 4.651 4.120 -0.039 0.000 0.286 73 V C -0.435 175.445 176.094 -0.356 0.000 1.026 73 V CA -0.611 61.525 62.300 -0.274 0.000 0.868 73 V CB 1.840 33.300 31.823 -0.606 0.000 0.982 73 V HN 0.512 nan 8.190 nan 0.000 0.443 74 V N 4.478 124.210 119.914 -0.303 0.000 2.448 74 V HA 0.507 4.604 4.120 -0.039 0.000 0.295 74 V C -0.234 175.719 176.094 -0.235 0.000 1.025 74 V CA -0.638 61.537 62.300 -0.207 0.000 0.859 74 V CB 1.786 33.561 31.823 -0.081 0.000 0.988 74 V HN 0.944 nan 8.190 nan 0.000 0.431 75 E N 3.076 123.182 120.200 -0.158 0.000 2.176 75 E HA 0.654 4.981 4.350 -0.039 0.000 0.267 75 E C -0.080 176.549 176.600 0.048 0.000 0.893 75 E CA 0.130 56.502 56.400 -0.046 0.000 0.761 75 E CB 1.767 31.502 29.700 0.058 0.000 1.133 75 E HN 1.163 nan 8.360 nan 0.000 0.409 76 G N 2.022 110.858 108.800 0.059 0.000 2.587 76 G HA2 0.099 4.035 3.960 -0.039 0.000 0.686 76 G HA3 0.099 4.035 3.960 -0.039 0.000 0.686 76 G C -0.001 174.937 174.900 0.064 0.000 1.236 76 G CA -0.624 44.528 45.100 0.087 0.000 0.820 76 G HN 0.751 nan 8.290 nan 0.000 0.645 77 G N -1.172 107.670 108.800 0.071 0.000 2.588 77 G HA2 0.665 4.601 3.960 -0.039 0.000 0.281 77 G HA3 0.665 4.601 3.960 -0.039 0.000 0.281 77 G C -0.082 174.852 174.900 0.058 0.000 1.236 77 G CA -0.895 44.240 45.100 0.059 0.000 0.969 77 G HN 1.034 nan 8.290 nan 0.000 0.504 78 L N 1.757 123.007 121.223 0.046 0.000 2.316 78 L HA 0.332 4.648 4.340 -0.039 0.000 0.280 78 L C -2.132 174.757 176.870 0.031 0.000 1.006 78 L CA -1.867 52.998 54.840 0.043 0.000 0.836 78 L CB 2.529 44.607 42.059 0.032 0.000 1.221 78 L HN 0.322 nan 8.230 nan 0.000 0.418 79 P HA 0.135 nan 4.420 nan 0.000 0.282 79 P C 0.346 177.627 177.300 -0.030 0.000 1.262 79 P CA -0.298 62.813 63.100 0.017 0.000 0.773 79 P CB 1.342 33.095 31.700 0.088 0.000 0.879 80 T N 0.460 114.960 114.554 -0.090 0.000 2.985 80 T HA 0.168 4.494 4.350 -0.039 0.000 0.254 80 T C 0.995 175.582 174.700 -0.188 0.000 1.021 80 T CA -0.162 61.877 62.100 -0.101 0.000 0.957 80 T CB -0.196 68.631 68.868 -0.068 0.000 1.047 80 T HN 0.246 nan 8.240 nan 0.000 0.511 81 I N 2.460 122.825 120.570 -0.341 0.000 3.045 81 I HA 0.040 4.187 4.170 -0.039 0.000 0.288 81 I C -0.325 175.517 176.117 -0.458 0.000 1.238 81 I CA 0.537 61.544 61.300 -0.488 0.000 1.396 81 I CB 0.221 37.708 38.000 -0.855 0.000 1.355 81 I HN 0.238 nan 8.210 nan 0.000 0.601 82 D N 5.345 125.562 120.400 -0.306 0.000 2.692 82 D HA -0.193 4.424 4.640 -0.039 0.000 0.233 82 D C 0.732 177.002 176.300 -0.050 0.000 1.172 82 D CA 1.448 55.378 54.000 -0.117 0.000 0.636 82 D CB -1.503 39.304 40.800 0.012 0.000 1.028 82 D HN 1.073 nan 8.370 nan 0.000 0.419 83 G N -1.070 107.695 108.800 -0.058 0.000 2.249 83 G HA2 0.023 3.960 3.960 -0.039 0.000 0.273 83 G HA3 0.023 3.960 3.960 -0.039 0.000 0.273 83 G C 1.188 176.089 174.900 0.002 0.000 1.036 83 G CA 0.924 46.014 45.100 -0.017 0.000 0.824 83 G HN 1.645 nan 8.290 nan 0.000 0.504 84 G N -1.572 107.213 108.800 -0.025 0.000 2.148 84 G HA2 -0.324 3.613 3.960 -0.039 0.000 0.254 84 G HA3 -0.324 3.613 3.960 -0.039 0.000 0.254 84 G C 0.839 175.790 174.900 0.086 0.000 0.981 84 G CA 1.221 46.331 45.100 0.016 0.000 0.670 84 G HN 0.920 nan 8.290 nan 0.000 0.528 85 Q N -1.573 118.300 119.800 0.123 0.000 2.451 85 Q HA 0.078 4.394 4.340 -0.039 0.000 0.206 85 Q C 1.664 177.874 176.000 0.349 0.000 0.947 85 Q CA 0.554 56.483 55.803 0.210 0.000 0.937 85 Q CB -0.007 28.854 28.738 0.204 0.000 1.025 85 Q HN 0.725 nan 8.270 nan 0.000 0.511 86 W N 0.277 121.588 121.300 0.018 0.000 3.180 86 W HA 0.226 4.856 4.660 -0.050 0.000 0.254 86 W C 0.626 177.157 176.519 0.019 0.000 1.318 86 W CA 0.121 57.474 57.345 0.014 0.000 1.608 86 W CB 0.221 29.687 29.460 0.010 0.000 1.124 86 W HN -0.107 nan 8.180 nan 0.000 0.694 87 G N 0.600 109.540 108.800 0.233 0.000 2.704 87 G HA2 0.594 4.530 3.960 -0.039 0.000 0.280 87 G HA3 0.594 4.530 3.960 -0.039 0.000 0.280 87 G C -0.990 173.986 174.900 0.128 0.000 1.499 87 G CA -0.608 44.584 45.100 0.154 0.000 1.146 87 G HN -0.212 nan 8.290 nan 0.000 0.558 88 M N 1.742 121.405 119.600 0.106 0.000 2.484 88 M HA 0.572 5.028 4.480 -0.039 0.000 0.289 88 M C -1.187 175.166 176.300 0.087 0.000 1.206 88 M CA -0.967 54.391 55.300 0.096 0.000 0.892 88 M CB 2.761 35.404 32.600 0.072 0.000 1.712 88 M HN 0.206 nan 8.290 nan 0.000 0.462 89 V N 1.009 120.983 119.914 0.101 0.000 2.733 89 V HA 0.615 4.711 4.120 -0.039 0.000 0.306 89 V C 0.409 176.561 176.094 0.095 0.000 1.084 89 V CA -0.328 62.035 62.300 0.103 0.000 0.905 89 V CB 1.677 33.587 31.823 0.144 0.000 1.010 89 V HN 1.129 nan 8.190 nan 0.000 0.424 90 A N 3.213 126.068 122.820 0.057 0.000 2.826 90 A HA 0.045 4.341 4.320 -0.039 0.000 0.274 90 A C 1.782 179.269 177.584 -0.161 0.000 1.443 90 A CA 1.581 53.629 52.037 0.017 0.000 0.833 90 A CB -1.557 17.517 19.000 0.124 0.000 1.023 90 A HN 2.867 nan 8.150 nan 0.000 0.600 91 G N -2.550 106.158 108.800 -0.153 0.000 2.143 91 G HA2 -0.241 3.696 3.960 -0.039 0.000 0.249 91 G HA3 -0.241 3.696 3.960 -0.039 0.000 0.249 91 G C -0.122 174.561 174.900 -0.362 0.000 0.981 91 G CA 0.717 45.664 45.100 -0.255 0.000 0.665 91 G HN 1.690 nan 8.290 nan 0.000 0.528 92 H N 0.111 119.215 119.070 0.057 0.000 2.495 92 H HA 0.411 4.943 4.556 -0.040 0.000 0.348 92 H C -2.517 172.848 175.328 0.061 0.000 1.113 92 H CA -2.155 53.927 56.048 0.056 0.000 1.195 92 H CB 1.711 31.509 29.762 0.059 0.000 1.521 92 H HN 0.025 nan 8.280 nan 0.000 0.509 93 P HA -0.008 nan 4.420 nan 0.000 0.264 93 P C 0.942 178.315 177.300 0.122 0.000 1.183 93 P CA 0.286 63.463 63.100 0.128 0.000 0.763 93 P CB 0.711 32.471 31.700 0.101 0.000 0.807 94 M N 3.144 122.810 119.600 0.109 0.000 2.108 94 M HA -0.185 4.272 4.480 -0.039 0.000 0.261 94 M C 2.011 178.354 176.300 0.072 0.000 1.066 94 M CA 1.906 57.264 55.300 0.098 0.000 1.107 94 M CB -0.678 31.982 32.600 0.101 0.000 1.356 94 M HN 0.375 nan 8.290 nan 0.000 0.406 95 I N 0.377 120.983 120.570 0.060 0.000 2.194 95 I HA -0.340 3.806 4.170 -0.039 0.000 0.246 95 I C 2.422 178.560 176.117 0.035 0.000 1.093 95 I CA 1.815 63.139 61.300 0.041 0.000 1.355 95 I CB -0.194 37.823 38.000 0.028 0.000 1.046 95 I HN 0.374 nan 8.210 nan 0.000 0.413 96 E N -0.322 119.903 120.200 0.042 0.000 2.051 96 E HA -0.232 4.095 4.350 -0.039 0.000 0.192 96 E C 1.987 178.594 176.600 0.011 0.000 0.991 96 E CA 2.005 58.421 56.400 0.027 0.000 0.799 96 E CB -0.071 29.652 29.700 0.038 0.000 0.748 96 E HN 0.534 nan 8.360 nan 0.000 0.449 97 T N -0.130 114.439 114.554 0.024 0.000 2.896 97 T HA -0.069 4.258 4.350 -0.039 0.000 0.263 97 T C 1.855 176.552 174.700 -0.005 0.000 1.050 97 T CA 1.453 63.553 62.100 -0.001 0.000 1.140 97 T CB -0.308 68.572 68.868 0.020 0.000 0.877 97 T HN 0.196 nan 8.240 nan 0.000 0.457 98 T N 1.732 116.297 114.554 0.018 0.000 2.746 98 T HA -0.078 4.248 4.350 -0.039 0.000 0.267 98 T C 1.963 176.676 174.700 0.021 0.000 1.039 98 T CA 1.206 63.320 62.100 0.022 0.000 1.142 98 T CB -0.141 68.747 68.868 0.033 0.000 0.866 98 T HN 0.362 nan 8.240 nan 0.000 0.444 99 K N 1.132 121.543 120.400 0.018 0.000 2.057 99 K HA -0.120 4.176 4.320 -0.039 0.000 0.207 99 K C 2.337 178.948 176.600 0.018 0.000 1.049 99 K CA 1.392 57.688 56.287 0.016 0.000 0.931 99 K CB -0.074 32.433 32.500 0.012 0.000 0.714 99 K HN 0.214 nan 8.250 nan 0.000 0.440 100 K N 0.094 120.501 120.400 0.011 0.000 2.009 100 K HA -0.154 4.143 4.320 -0.039 0.000 0.210 100 K C 1.935 178.558 176.600 0.038 0.000 1.049 100 K CA 1.555 57.850 56.287 0.014 0.000 0.929 100 K CB -0.271 32.227 32.500 -0.004 0.000 0.714 100 K HN 0.209 nan 8.250 nan 0.000 0.440 101 A N 0.738 123.574 122.820 0.026 0.000 1.930 101 A HA -0.017 4.279 4.320 -0.039 0.000 0.217 101 A C 2.301 179.991 177.584 0.176 0.000 1.175 101 A CA 1.655 53.736 52.037 0.073 0.000 0.627 101 A CB -0.754 18.241 19.000 -0.007 0.000 0.815 101 A HN 0.512 nan 8.150 nan 0.000 0.443 102 A N -0.077 122.798 122.820 0.092 0.000 1.969 102 A HA 0.199 4.495 4.320 -0.039 0.000 0.218 102 A C 2.442 180.049 177.584 0.039 0.000 1.169 102 A CA 1.807 53.882 52.037 0.063 0.000 0.635 102 A CB -0.883 18.136 19.000 0.031 0.000 0.810 102 A HN 0.991 nan 8.150 nan 0.000 0.445 103 A N -0.321 122.527 122.820 0.047 0.000 1.883 103 A HA -0.187 4.110 4.320 -0.039 0.000 0.217 103 A C 2.053 179.633 177.584 -0.006 0.000 1.186 103 A CA 1.998 54.047 52.037 0.020 0.000 0.624 103 A CB -0.324 18.694 19.000 0.028 0.000 0.822 103 A HN 0.460 nan 8.150 nan 0.000 0.444 104 K N -0.823 119.589 120.400 0.020 0.000 2.372 104 K HA 0.405 4.701 4.320 -0.039 0.000 0.200 104 K C 0.263 176.645 176.600 -0.364 0.000 1.022 104 K CA 0.192 56.433 56.287 -0.076 0.000 1.125 104 K CB 0.238 32.772 32.500 0.057 0.000 0.855 104 K HN 0.461 nan 8.250 nan 0.000 0.524 105 A N 1.321 123.935 122.820 -0.344 0.000 2.440 105 A HA 0.069 4.365 4.320 -0.039 0.000 0.251 105 A C 0.681 177.988 177.584 -0.461 0.000 1.089 105 A CA -0.026 51.659 52.037 -0.586 0.000 0.779 105 A CB 0.411 19.289 19.000 -0.203 0.000 1.022 105 A HN 0.220 nan 8.150 nan 0.000 0.492 106 K N 1.238 121.260 120.400 -0.630 0.000 2.211 106 K HA -0.027 4.269 4.320 -0.039 0.000 0.204 106 K C 0.911 177.313 176.600 -0.329 0.000 1.047 106 K CA 1.288 57.247 56.287 -0.548 0.000 0.935 106 K CB -0.029 31.890 32.500 -0.968 0.000 0.728 106 K HN 0.896 nan 8.250 nan 0.000 0.452 107 G N 0.089 108.751 108.800 -0.230 0.000 2.547 107 G HA2 0.499 4.436 3.960 -0.039 0.000 0.291 107 G HA3 0.499 4.436 3.960 -0.039 0.000 0.291 107 G C -1.747 173.192 174.900 0.064 0.000 1.471 107 G CA -0.886 44.223 45.100 0.015 0.000 0.798 107 G HN 0.006 nan 8.290 nan 0.000 0.504 108 I N 0.857 121.462 120.570 0.057 0.000 2.447 108 I HA 0.425 4.571 4.170 -0.039 0.000 0.287 108 I C -0.609 175.525 176.117 0.028 0.000 1.023 108 I CA -0.630 60.696 61.300 0.044 0.000 1.083 108 I CB 2.120 40.128 38.000 0.013 0.000 1.245 108 I HN 0.228 nan 8.210 nan 0.000 0.434 109 I N 5.290 125.873 120.570 0.021 0.000 2.339 109 I HA 0.293 4.439 4.170 -0.039 0.000 0.290 109 I C -0.444 175.646 176.117 -0.044 0.000 0.994 109 I CA -0.439 60.862 61.300 0.002 0.000 1.191 109 I CB 1.535 39.549 38.000 0.024 0.000 1.343 109 I HN 0.550 nan 8.210 nan 0.000 0.458 110 C N 7.292 126.555 119.300 -0.062 0.000 2.256 110 C HA 0.355 4.791 4.460 -0.039 0.000 0.333 110 C C 0.601 175.529 174.990 -0.103 0.000 1.183 110 C CA -0.624 58.328 59.018 -0.110 0.000 1.692 110 C CB -0.726 26.927 27.740 -0.145 0.000 2.274 110 C HN 0.585 nan 8.230 nan 0.000 0.509 111 I N 4.865 125.338 120.570 -0.162 0.000 2.322 111 I HA 0.529 4.675 4.170 -0.039 0.000 0.292 111 I C 0.664 176.711 176.117 -0.116 0.000 1.060 111 I CA 1.399 62.584 61.300 -0.191 0.000 1.309 111 I CB -0.166 37.496 38.000 -0.562 0.000 1.415 111 I HN 0.935 nan 8.210 nan 0.000 0.492 112 G N 4.010 112.784 108.800 -0.043 0.000 2.663 112 G HA2 -0.214 3.722 3.960 -0.039 0.000 0.686 112 G HA3 -0.214 3.722 3.960 -0.039 0.000 0.686 112 G C 0.197 175.114 174.900 0.028 0.000 1.246 112 G CA -0.240 44.877 45.100 0.028 0.000 0.795 112 G HN 0.579 nan 8.290 nan 0.000 0.627 113 T N 0.178 114.821 114.554 0.148 0.000 2.833 113 T HA -0.177 4.150 4.350 -0.039 0.000 0.269 113 T C 2.590 177.419 174.700 0.216 0.000 1.054 113 T CA 2.279 64.530 62.100 0.251 0.000 1.135 113 T CB -0.362 68.787 68.868 0.469 0.000 0.869 113 T HN 0.725 nan 8.240 nan 0.000 0.466 114 C N 1.892 121.312 119.300 0.200 0.000 2.413 114 C HA -0.123 4.313 4.460 -0.039 0.000 0.278 114 C C 3.262 178.292 174.990 0.066 0.000 1.224 114 C CA 1.401 60.512 59.018 0.155 0.000 1.732 114 C CB -1.298 26.527 27.740 0.142 0.000 2.050 114 C HN 0.753 nan 8.230 nan 0.000 0.463 115 S N 1.766 117.469 115.700 0.005 0.000 2.368 115 S HA -0.078 4.369 4.470 -0.039 0.000 0.224 115 S C 2.004 176.533 174.600 -0.118 0.000 1.029 115 S CA 1.400 59.573 58.200 -0.044 0.000 0.988 115 S CB -0.717 62.441 63.200 -0.070 0.000 0.838 115 S HN 0.643 nan 8.310 nan 0.000 0.462 116 A N 0.731 123.398 122.820 -0.254 0.000 1.877 116 A HA 0.060 4.356 4.320 -0.039 0.000 0.216 116 A C 1.680 178.928 177.584 -0.561 0.000 1.186 116 A CA 1.460 53.140 52.037 -0.595 0.000 0.620 116 A CB -0.649 17.706 19.000 -1.075 0.000 0.822 116 A HN 0.697 nan 8.150 nan 0.000 0.443 117 Y N -3.280 117.064 120.300 0.073 0.000 2.540 117 Y HA 0.440 4.964 4.550 -0.043 0.000 0.257 117 Y C 1.655 177.610 175.900 0.092 0.000 1.090 117 Y CA -0.197 57.951 58.100 0.080 0.000 1.242 117 Y CB 0.459 38.981 38.460 0.103 0.000 1.325 117 Y HN 0.472 nan 8.280 nan 0.000 0.544 118 G N -0.436 108.480 108.800 0.193 0.000 2.561 118 G HA2 0.056 3.993 3.960 -0.039 0.000 0.203 118 G HA3 0.056 3.993 3.960 -0.039 0.000 0.203 118 G C 0.996 175.997 174.900 0.169 0.000 1.101 118 G CA 0.099 45.289 45.100 0.150 0.000 0.711 118 G HN 1.089 nan 8.290 nan 0.000 0.511 119 G N -1.030 107.934 108.800 0.273 0.000 2.601 119 G HA2 -0.007 3.930 3.960 -0.039 0.000 0.252 119 G HA3 -0.007 3.930 3.960 -0.039 0.000 0.252 119 G C 1.319 176.287 174.900 0.113 0.000 1.294 119 G CA 1.906 47.222 45.100 0.360 0.000 0.912 119 G HN 1.726 nan 8.290 nan 0.000 0.574 120 V N 1.671 121.526 119.914 -0.099 0.000 2.332 120 V HA -0.189 3.908 4.120 -0.039 0.000 0.248 120 V C 3.001 178.831 176.094 -0.441 0.000 1.055 120 V CA 3.325 65.142 62.300 -0.805 0.000 1.038 120 V CB -0.528 30.816 31.823 -0.797 0.000 0.651 120 V HN 0.886 nan 8.190 nan 0.000 0.450 121 Q N 0.226 119.915 119.800 -0.186 0.000 2.436 121 Q HA -0.234 4.082 4.340 -0.039 0.000 0.209 121 Q C 1.962 177.923 176.000 -0.065 0.000 0.965 121 Q CA 1.773 57.516 55.803 -0.100 0.000 0.910 121 Q CB -0.472 28.253 28.738 -0.021 0.000 0.980 121 Q HN 0.698 nan 8.270 nan 0.000 0.491 122 K N 0.719 121.087 120.400 -0.053 0.000 2.379 122 K HA 0.232 4.529 4.320 -0.039 0.000 0.194 122 K C 0.309 176.896 176.600 -0.022 0.000 1.031 122 K CA 0.391 56.672 56.287 -0.011 0.000 1.037 122 K CB 0.238 32.762 32.500 0.041 0.000 0.824 122 K HN 0.183 nan 8.250 nan 0.000 0.516 123 A N 2.336 125.109 122.820 -0.078 0.000 2.561 123 A HA 0.010 4.307 4.320 -0.039 0.000 0.234 123 A C -0.548 177.011 177.584 -0.043 0.000 1.055 123 A CA 0.126 52.126 52.037 -0.061 0.000 0.756 123 A CB 0.039 18.950 19.000 -0.149 0.000 0.986 123 A HN 0.349 nan 8.150 nan 0.000 0.505 124 K N 2.265 122.653 120.400 -0.019 0.000 2.550 124 K HA 0.102 4.399 4.320 -0.039 0.000 0.280 124 K C -1.740 174.848 176.600 -0.020 0.000 0.987 124 K CA -0.284 55.994 56.287 -0.015 0.000 1.048 124 K CB 0.206 32.701 32.500 -0.009 0.000 0.879 124 K HN 0.552 nan 8.250 nan 0.000 0.491 125 P HA 0.033 nan 4.420 nan 0.000 0.249 125 P C -0.847 176.450 177.300 -0.006 0.000 1.583 125 P CA -0.247 62.850 63.100 -0.005 0.000 0.988 125 P CB 0.023 31.725 31.700 0.002 0.000 1.530 126 N N 1.948 120.641 118.700 -0.011 0.000 2.650 126 N HA -0.135 4.582 4.740 -0.039 0.000 0.272 126 N C -1.229 174.278 175.510 -0.004 0.000 1.058 126 N CA 0.446 53.489 53.050 -0.012 0.000 0.765 126 N CB -0.524 37.953 38.487 -0.016 0.000 0.902 126 N HN 0.207 nan 8.380 nan 0.000 0.551 127 P HA -0.111 nan 4.420 nan 0.000 0.218 127 P C 0.981 178.295 177.300 0.025 0.000 1.149 127 P CA 1.492 64.643 63.100 0.086 0.000 0.817 127 P CB -0.142 31.668 31.700 0.183 0.000 0.785 128 S N -1.827 113.894 115.700 0.035 0.000 2.575 128 S HA 0.055 4.501 4.470 -0.039 0.000 0.215 128 S C 0.800 175.276 174.600 -0.207 0.000 0.966 128 S CA -0.294 57.845 58.200 -0.102 0.000 0.911 128 S CB -0.850 62.461 63.200 0.185 0.000 0.780 128 S HN 0.132 nan 8.310 nan 0.000 0.514 129 Q N 0.357 120.071 119.800 -0.142 0.000 2.463 129 Q HA -0.169 4.147 4.340 -0.039 0.000 0.299 129 Q C 0.156 176.114 176.000 -0.071 0.000 1.353 129 Q CA 0.361 56.094 55.803 -0.116 0.000 0.828 129 Q CB -2.329 26.310 28.738 -0.166 0.000 1.157 129 Q HN 0.829 nan 8.270 nan 0.000 0.436 130 A N 0.963 123.764 122.820 -0.032 0.000 2.462 130 A HA 0.485 4.782 4.320 -0.039 0.000 0.243 130 A C 0.240 177.831 177.584 0.012 0.000 1.076 130 A CA 0.403 52.440 52.037 -0.000 0.000 0.773 130 A CB 0.607 19.618 19.000 0.018 0.000 1.010 130 A HN 0.289 nan 8.150 nan 0.000 0.493 131 K N 0.656 121.069 120.400 0.022 0.000 2.435 131 K HA 0.560 4.857 4.320 -0.039 0.000 0.251 131 K C 0.395 177.022 176.600 0.045 0.000 0.954 131 K CA -0.348 55.959 56.287 0.033 0.000 0.820 131 K CB 2.185 34.696 32.500 0.020 0.000 1.292 131 K HN 0.866 nan 8.250 nan 0.000 0.436 132 G N 0.040 108.875 108.800 0.059 0.000 2.634 132 G HA2 0.146 4.083 3.960 -0.039 0.000 0.255 132 G HA3 0.146 4.083 3.960 -0.039 0.000 0.255 132 G C 0.940 175.852 174.900 0.019 0.000 1.205 132 G CA -0.597 44.528 45.100 0.042 0.000 0.884 132 G HN 0.326 nan 8.290 nan 0.000 0.549 133 V N 0.895 120.806 119.914 -0.005 0.000 2.295 133 V HA -0.205 3.891 4.120 -0.039 0.000 0.246 133 V C 3.236 179.330 176.094 0.000 0.000 1.049 133 V CA 2.674 64.971 62.300 -0.005 0.000 1.024 133 V CB -0.617 31.194 31.823 -0.021 0.000 0.648 133 V HN 0.887 nan 8.190 nan 0.000 0.447 134 S N -0.456 115.242 115.700 -0.004 0.000 2.399 134 S HA -0.256 4.190 4.470 -0.039 0.000 0.231 134 S C 1.905 176.515 174.600 0.015 0.000 1.022 134 S CA 1.743 59.946 58.200 0.005 0.000 0.983 134 S CB -0.403 62.801 63.200 0.006 0.000 0.803 134 S HN 0.734 nan 8.310 nan 0.000 0.480 135 E N 1.562 121.777 120.200 0.024 0.000 2.072 135 E HA -0.016 4.310 4.350 -0.039 0.000 0.190 135 E C 2.182 178.791 176.600 0.016 0.000 0.982 135 E CA 0.859 57.274 56.400 0.025 0.000 0.803 135 E CB -0.409 29.313 29.700 0.037 0.000 0.755 135 E HN 0.661 nan 8.360 nan 0.000 0.453 136 A N 0.635 123.464 122.820 0.014 0.000 1.969 136 A HA -0.068 4.228 4.320 -0.039 0.000 0.218 136 A C 2.022 179.611 177.584 0.008 0.000 1.169 136 A CA 0.947 52.990 52.037 0.010 0.000 0.635 136 A CB -0.244 18.763 19.000 0.012 0.000 0.810 136 A HN 0.291 nan 8.150 nan 0.000 0.445 137 L N -2.144 119.083 121.223 0.008 0.000 2.515 137 L HA 0.276 4.592 4.340 -0.039 0.000 0.223 137 L C 1.551 178.423 176.870 0.005 0.000 1.079 137 L CA 0.485 55.329 54.840 0.007 0.000 0.857 137 L CB -0.257 41.806 42.059 0.007 0.000 1.050 137 L HN 0.512 nan 8.230 nan 0.000 0.476 138 G N 1.928 110.731 108.800 0.005 0.000 2.225 138 G HA2 -0.211 3.726 3.960 -0.039 0.000 0.264 138 G HA3 -0.211 3.726 3.960 -0.039 0.000 0.264 138 G C -0.004 174.897 174.900 0.002 0.000 1.060 138 G CA 0.322 45.425 45.100 0.004 0.000 0.833 138 G HN 0.290 nan 8.290 nan 0.000 0.498 139 V N -3.506 116.409 119.914 0.001 0.000 2.789 139 V HA 0.817 4.913 4.120 -0.039 0.000 0.311 139 V C 0.305 176.397 176.094 -0.004 0.000 1.073 139 V CA -1.573 60.725 62.300 -0.003 0.000 0.921 139 V CB 1.858 33.678 31.823 -0.005 0.000 1.009 139 V HN 0.488 nan 8.190 nan 0.000 0.426 140 K N 2.616 123.013 120.400 -0.005 0.000 2.412 140 K HA 0.468 4.765 4.320 -0.039 0.000 0.281 140 K C 0.189 176.783 176.600 -0.010 0.000 1.027 140 K CA 0.529 56.813 56.287 -0.006 0.000 0.989 140 K CB 0.506 33.003 32.500 -0.005 0.000 0.935 140 K HN 1.175 nan 8.250 nan 0.000 0.475 141 T N 1.322 115.867 114.554 -0.016 0.000 2.908 141 T HA 0.454 4.780 4.350 -0.039 0.000 0.290 141 T C 0.094 174.777 174.700 -0.028 0.000 1.034 141 T CA -0.966 61.118 62.100 -0.025 0.000 1.010 141 T CB 0.818 69.658 68.868 -0.046 0.000 1.068 141 T HN 0.428 nan 8.240 nan 0.000 0.481 142 I N 3.362 123.919 120.570 -0.021 0.000 2.322 142 I HA 0.225 4.371 4.170 -0.039 0.000 0.292 142 I C 0.008 176.099 176.117 -0.044 0.000 1.060 142 I CA -0.648 60.639 61.300 -0.022 0.000 1.309 142 I CB 0.267 38.266 38.000 -0.002 0.000 1.415 142 I HN 0.531 nan 8.210 nan 0.000 0.492 143 N N 8.096 126.750 118.700 -0.078 0.000 2.419 143 N HA 0.348 5.064 4.740 -0.039 0.000 0.264 143 N C -0.427 175.006 175.510 -0.129 0.000 1.031 143 N CA -0.335 52.623 53.050 -0.153 0.000 0.951 143 N CB 1.980 40.312 38.487 -0.259 0.000 1.101 143 N HN 0.393 nan 8.380 nan 0.000 0.488 144 I N 3.773 124.303 120.570 -0.067 0.000 2.692 144 I HA 0.263 4.409 4.170 -0.039 0.000 0.285 144 I C -2.239 173.903 176.117 0.041 0.000 1.191 144 I CA -1.830 59.504 61.300 0.057 0.000 1.128 144 I CB 0.120 38.246 38.000 0.210 0.000 1.585 144 I HN 0.119 nan 8.210 nan 0.000 0.558 145 P HA 0.605 nan 4.420 nan 0.000 0.282 145 P C 0.118 177.530 177.300 0.188 0.000 1.287 145 P CA 0.009 63.137 63.100 0.045 0.000 0.792 145 P CB 1.757 33.531 31.700 0.124 0.000 1.163 146 G N -2.124 106.778 108.800 0.169 0.000 2.484 146 G HA2 0.051 3.987 3.960 -0.039 0.000 0.685 146 G HA3 0.051 3.987 3.960 -0.039 0.000 0.685 146 G C -1.463 173.509 174.900 0.119 0.000 1.294 146 G CA -0.450 44.733 45.100 0.138 0.000 0.879 146 G HN 0.716 nan 8.290 nan 0.000 0.646 147 C N 3.743 123.081 119.300 0.063 0.000 3.328 147 C HA 0.687 5.124 4.460 -0.039 0.000 0.230 147 C C -1.457 173.570 174.990 0.062 0.000 1.232 147 C CA -0.793 58.300 59.018 0.127 0.000 1.431 147 C CB -0.803 27.069 27.740 0.220 0.000 1.818 147 C HN 0.842 nan 8.230 nan 0.000 0.484 148 P HA 0.558 nan 4.420 nan 0.000 0.280 148 P C -2.901 174.488 177.300 0.149 0.000 1.272 148 P CA -1.421 61.739 63.100 0.100 0.000 0.819 148 P CB 0.581 32.334 31.700 0.089 0.000 1.122 149 P HA 0.041 nan 4.420 nan 0.000 0.274 149 P C -0.025 177.420 177.300 0.240 0.000 1.237 149 P CA -0.252 62.980 63.100 0.220 0.000 0.793 149 P CB 0.383 32.199 31.700 0.193 0.000 0.977 150 N N 2.546 121.370 118.700 0.206 0.000 2.454 150 N HA -0.009 4.708 4.740 -0.039 0.000 0.260 150 N C -1.156 174.356 175.510 0.004 0.000 1.218 150 N CA -1.267 51.812 53.050 0.049 0.000 0.904 150 N CB 0.321 38.612 38.487 -0.327 0.000 1.065 150 N HN 0.242 nan 8.380 nan 0.000 0.462 151 P HA -0.177 nan 4.420 nan 0.000 0.217 151 P C 1.582 178.859 177.300 -0.039 0.000 1.148 151 P CA 1.259 64.400 63.100 0.068 0.000 0.834 151 P CB 0.271 32.007 31.700 0.061 0.000 0.783 152 I N -0.100 120.371 120.570 -0.165 0.000 2.208 152 I HA -0.273 3.874 4.170 -0.039 0.000 0.245 152 I C 2.085 177.870 176.117 -0.554 0.000 1.097 152 I CA 1.561 62.692 61.300 -0.282 0.000 1.363 152 I CB -0.760 37.069 38.000 -0.285 0.000 1.051 152 I HN -0.048 nan 8.210 nan 0.000 0.413 153 N N 0.412 118.728 118.700 -0.640 0.000 2.270 153 N HA -0.162 4.554 4.740 -0.039 0.000 0.181 153 N C 1.654 176.877 175.510 -0.477 0.000 1.016 153 N CA 1.146 53.562 53.050 -1.058 0.000 0.870 153 N CB -0.441 37.709 38.487 -0.562 0.000 0.979 153 N HN 0.317 nan 8.380 nan 0.000 0.431 154 F N 1.450 121.236 119.950 -0.273 0.000 2.118 154 F HA 0.007 4.513 4.527 -0.035 0.000 0.293 154 F C 2.008 177.747 175.800 -0.102 0.000 1.102 154 F CA 0.756 58.683 58.000 -0.122 0.000 1.247 154 F CB -0.450 38.521 39.000 -0.047 0.000 1.017 154 F HN -0.230 nan 8.300 nan 0.000 0.475 155 V N 0.757 120.539 119.914 -0.219 0.000 2.427 155 V HA -0.184 3.913 4.120 -0.039 0.000 0.248 155 V C 2.778 178.745 176.094 -0.212 0.000 1.051 155 V CA 1.817 63.954 62.300 -0.271 0.000 1.048 155 V CB -1.733 30.043 31.823 -0.079 0.000 0.666 155 V HN 0.561 nan 8.190 nan 0.000 0.456 156 G N -0.096 108.602 108.800 -0.169 0.000 2.446 156 G HA2 -0.260 3.677 3.960 -0.039 0.000 0.217 156 G HA3 -0.260 3.677 3.960 -0.039 0.000 0.217 156 G C 1.786 176.782 174.900 0.159 0.000 1.168 156 G CA 1.208 46.332 45.100 0.040 0.000 0.771 156 G HN 0.608 nan 8.290 nan 0.000 0.551 157 A N 0.041 122.910 122.820 0.082 0.000 1.877 157 A HA 0.040 4.337 4.320 -0.039 0.000 0.216 157 A C 2.644 180.177 177.584 -0.084 0.000 1.186 157 A CA 2.035 54.117 52.037 0.074 0.000 0.620 157 A CB -0.778 18.250 19.000 0.047 0.000 0.822 157 A HN 0.287 nan 8.150 nan 0.000 0.443 158 V N -0.395 119.341 119.914 -0.297 0.000 2.261 158 V HA -0.245 3.851 4.120 -0.039 0.000 0.246 158 V C 2.586 178.551 176.094 -0.215 0.000 1.047 158 V CA 2.066 64.154 62.300 -0.354 0.000 1.015 158 V CB -0.874 30.621 31.823 -0.547 0.000 0.642 158 V HN 0.369 nan 8.190 nan 0.000 0.446 159 V N -0.249 119.580 119.914 -0.143 0.000 2.343 159 V HA -0.296 3.800 4.120 -0.039 0.000 0.247 159 V C 2.497 178.573 176.094 -0.030 0.000 1.051 159 V CA 2.368 64.618 62.300 -0.082 0.000 1.036 159 V CB -0.951 30.842 31.823 -0.050 0.000 0.654 159 V HN 0.669 nan 8.190 nan 0.000 0.451 160 H N 0.018 119.049 119.070 -0.065 0.000 2.352 160 H HA -0.133 4.400 4.556 -0.039 0.000 0.299 160 H C 2.293 177.583 175.328 -0.063 0.000 1.097 160 H CA 2.221 58.244 56.048 -0.041 0.000 1.311 160 H CB -0.129 29.631 29.762 -0.003 0.000 1.377 160 H HN 0.255 nan 8.280 nan 0.000 0.504 161 V N 1.377 121.357 119.914 0.111 0.000 2.343 161 V HA -0.244 3.852 4.120 -0.039 0.000 0.247 161 V C 2.974 179.033 176.094 -0.060 0.000 1.051 161 V CA 1.545 63.863 62.300 0.029 0.000 1.036 161 V CB -0.532 31.247 31.823 -0.074 0.000 0.654 161 V HN 0.338 nan 8.190 nan 0.000 0.451 162 L N 0.302 121.421 121.223 -0.173 0.000 2.201 162 L HA -0.096 4.220 4.340 -0.039 0.000 0.212 162 L C 2.392 179.230 176.870 -0.054 0.000 1.105 162 L CA 2.004 56.752 54.840 -0.152 0.000 0.775 162 L CB -0.844 41.102 42.059 -0.187 0.000 0.913 162 L HN 0.625 nan 8.230 nan 0.000 0.440 163 T N -5.165 109.348 114.554 -0.068 0.000 2.964 163 T HA 0.116 4.443 4.350 -0.039 0.000 0.249 163 T C 1.669 176.309 174.700 -0.101 0.000 1.000 163 T CA -0.216 61.841 62.100 -0.071 0.000 0.992 163 T CB 0.485 69.305 68.868 -0.081 0.000 1.087 163 T HN 0.106 nan 8.240 nan 0.000 0.489 164 K N 0.349 120.654 120.400 -0.159 0.000 2.344 164 K HA 0.607 4.903 4.320 -0.039 0.000 0.200 164 K C 1.019 177.583 176.600 -0.060 0.000 1.132 164 K CA 0.418 56.579 56.287 -0.210 0.000 0.935 164 K CB 1.082 33.231 32.500 -0.584 0.000 1.089 164 K HN 0.494 nan 8.250 nan 0.000 0.496 165 G N 0.851 109.681 108.800 0.050 0.000 2.325 165 G HA2 0.001 3.938 3.960 -0.039 0.000 0.285 165 G HA3 0.001 3.938 3.960 -0.039 0.000 0.285 165 G C -1.550 173.479 174.900 0.216 0.000 1.303 165 G CA -1.115 44.058 45.100 0.121 0.000 0.970 165 G HN 0.011 nan 8.290 nan 0.000 0.490 166 I N 3.512 124.158 120.570 0.126 0.000 2.436 166 I HA 0.269 4.416 4.170 -0.039 0.000 0.289 166 I C -1.305 174.816 176.117 0.006 0.000 1.083 166 I CA -1.298 60.038 61.300 0.061 0.000 1.372 166 I CB 1.158 39.178 38.000 0.033 0.000 1.408 166 I HN 0.268 nan 8.210 nan 0.000 0.516 167 P HA 0.045 nan 4.420 nan 0.000 0.269 167 P C -0.913 176.291 177.300 -0.160 0.000 1.215 167 P CA -0.394 62.487 63.100 -0.365 0.000 0.780 167 P CB 0.443 31.743 31.700 -0.667 0.000 0.898 168 D N 1.252 121.579 120.400 -0.121 0.000 2.520 168 D HA 0.058 4.675 4.640 -0.039 0.000 0.243 168 D C 0.299 176.550 176.300 -0.080 0.000 1.160 168 D CA 0.736 54.688 54.000 -0.080 0.000 0.877 168 D CB 0.049 40.810 40.800 -0.066 0.000 1.150 168 D HN 0.209 nan 8.370 nan 0.000 0.494 169 L N 2.216 123.406 121.223 -0.055 0.000 2.331 169 L HA 0.304 4.620 4.340 -0.039 0.000 0.275 169 L C 0.806 177.651 176.870 -0.042 0.000 1.022 169 L CA -1.207 53.608 54.840 -0.042 0.000 0.812 169 L CB 1.333 43.373 42.059 -0.032 0.000 1.257 169 L HN 0.336 nan 8.230 nan 0.000 0.435 170 D N -0.160 120.212 120.400 -0.046 0.000 2.440 170 D HA 0.004 4.620 4.640 -0.039 0.000 0.269 170 D C 0.884 177.153 176.300 -0.052 0.000 1.249 170 D CA -0.428 53.532 54.000 -0.066 0.000 1.055 170 D CB 0.343 41.075 40.800 -0.113 0.000 1.104 170 D HN 0.675 nan 8.370 nan 0.000 0.561 171 E N -0.623 119.538 120.200 -0.065 0.000 2.219 171 E HA -0.261 4.066 4.350 -0.039 0.000 0.198 171 E C 0.644 177.233 176.600 -0.018 0.000 0.998 171 E CA 1.281 57.655 56.400 -0.043 0.000 0.818 171 E CB -0.770 28.898 29.700 -0.054 0.000 0.741 171 E HN 0.489 nan 8.360 nan 0.000 0.477 172 N N 0.077 118.767 118.700 -0.017 0.000 2.251 172 N HA 0.163 4.879 4.740 -0.039 0.000 0.217 172 N C 0.360 175.940 175.510 0.116 0.000 1.124 172 N CA 0.133 53.217 53.050 0.058 0.000 0.843 172 N CB 1.103 39.590 38.487 0.001 0.000 1.024 172 N HN 0.329 nan 8.380 nan 0.000 0.501 173 G N 1.485 110.305 108.800 0.034 0.000 2.155 173 G HA2 -0.347 3.590 3.960 -0.039 0.000 0.257 173 G HA3 -0.347 3.590 3.960 -0.039 0.000 0.257 173 G C 0.018 174.901 174.900 -0.028 0.000 0.983 173 G CA 0.001 45.105 45.100 0.006 0.000 0.676 173 G HN 0.338 nan 8.290 nan 0.000 0.528 174 R N 0.570 121.040 120.500 -0.049 0.000 2.357 174 R HA 0.448 4.764 4.340 -0.039 0.000 0.296 174 R C -2.643 173.673 176.300 0.025 0.000 1.052 174 R CA -1.941 54.090 56.100 -0.115 0.000 0.988 174 R CB 0.812 30.910 30.300 -0.336 0.000 1.025 174 R HN 0.065 nan 8.270 nan 0.000 0.469 175 P HA 0.029 nan 4.420 nan 0.000 0.266 175 P C -0.321 177.034 177.300 0.093 0.000 1.215 175 P CA 0.047 63.196 63.100 0.081 0.000 0.763 175 P CB 0.622 32.383 31.700 0.102 0.000 0.806 176 K N 2.489 122.869 120.400 -0.035 0.000 2.211 176 K HA -0.110 4.187 4.320 -0.039 0.000 0.204 176 K C 1.736 178.244 176.600 -0.153 0.000 1.047 176 K CA 1.041 57.298 56.287 -0.049 0.000 0.935 176 K CB -0.412 32.047 32.500 -0.068 0.000 0.728 176 K HN 0.430 nan 8.250 nan 0.000 0.452 177 L N -0.408 120.600 121.223 -0.357 0.000 2.089 177 L HA -0.227 4.090 4.340 -0.039 0.000 0.213 177 L C 1.563 178.014 176.870 -0.700 0.000 1.079 177 L CA 1.520 55.965 54.840 -0.659 0.000 0.758 177 L CB -0.265 41.082 42.059 -1.187 0.000 0.891 177 L HN 0.200 nan 8.230 nan 0.000 0.433 178 F N -3.742 116.154 119.950 -0.090 0.000 2.711 178 F HA 0.097 4.601 4.527 -0.038 0.000 0.296 178 F C 1.179 176.715 175.800 -0.440 0.000 1.096 178 F CA -0.316 57.494 58.000 -0.317 0.000 1.280 178 F CB -0.111 38.599 39.000 -0.482 0.000 1.060 178 F HN -0.145 nan 8.300 nan 0.000 0.608 179 Y N -0.402 119.981 120.300 0.139 0.000 2.636 179 Y HA 0.414 4.940 4.550 -0.040 0.000 0.260 179 Y C 2.000 177.976 175.900 0.127 0.000 1.177 179 Y CA -0.333 57.855 58.100 0.147 0.000 1.209 179 Y CB 0.010 38.554 38.460 0.139 0.000 1.166 179 Y HN 0.040 nan 8.280 nan 0.000 0.531 180 G N -0.062 108.834 108.800 0.160 0.000 2.534 180 G HA2 -0.028 3.909 3.960 -0.039 0.000 0.217 180 G HA3 -0.028 3.909 3.960 -0.039 0.000 0.217 180 G C 0.340 175.378 174.900 0.230 0.000 1.128 180 G CA 0.254 45.425 45.100 0.117 0.000 0.784 180 G HN 0.304 nan 8.290 nan 0.000 0.542 181 E N -0.555 119.794 120.200 0.248 0.000 2.266 181 E HA 0.468 4.794 4.350 -0.039 0.000 0.268 181 E C -0.759 175.866 176.600 0.042 0.000 0.879 181 E CA -0.786 55.707 56.400 0.154 0.000 0.762 181 E CB 2.386 32.096 29.700 0.017 0.000 1.199 181 E HN -0.032 nan 8.360 nan 0.000 0.422 182 L N 2.490 123.594 121.223 -0.198 0.000 2.456 182 L HA 0.004 4.320 4.340 -0.039 0.000 0.272 182 L C 1.471 178.239 176.870 -0.170 0.000 1.189 182 L CA -0.139 54.468 54.840 -0.387 0.000 0.846 182 L CB 0.630 42.464 42.059 -0.376 0.000 1.111 182 L HN 0.557 nan 8.230 nan 0.000 0.475 183 V N 1.760 121.603 119.914 -0.118 0.000 2.287 183 V HA -0.333 3.764 4.120 -0.039 0.000 0.248 183 V C 2.223 178.308 176.094 -0.016 0.000 1.053 183 V CA 2.263 64.531 62.300 -0.054 0.000 1.027 183 V CB -0.811 31.052 31.823 0.067 0.000 0.646 183 V HN 0.946 nan 8.190 nan 0.000 0.447 184 H N 0.649 119.660 119.070 -0.098 0.000 2.353 184 H HA -0.200 4.332 4.556 -0.039 0.000 0.298 184 H C 1.983 177.216 175.328 -0.159 0.000 1.103 184 H CA 2.179 58.150 56.048 -0.130 0.000 1.293 184 H CB -0.267 29.357 29.762 -0.230 0.000 1.372 184 H HN 0.412 nan 8.280 nan 0.000 0.501 185 D N -0.275 120.007 120.400 -0.197 0.000 2.263 185 D HA -0.113 4.503 4.640 -0.039 0.000 0.208 185 D C 0.767 176.944 176.300 -0.205 0.000 0.971 185 D CA 0.828 54.691 54.000 -0.229 0.000 0.867 185 D CB -0.146 40.577 40.800 -0.129 0.000 0.929 185 D HN 0.476 nan 8.370 nan 0.000 0.492 186 N N -0.261 118.328 118.700 -0.185 0.000 2.238 186 N HA 0.010 4.726 4.740 -0.039 0.000 0.222 186 N C -0.421 175.000 175.510 -0.147 0.000 1.133 186 N CA -0.148 52.798 53.050 -0.174 0.000 0.854 186 N CB 0.373 38.739 38.487 -0.201 0.000 1.041 186 N HN 0.059 nan 8.380 nan 0.000 0.510 187 C N 2.299 121.536 119.300 -0.105 0.000 2.499 187 C HA 0.275 4.712 4.460 -0.039 0.000 0.386 187 C C -0.907 174.122 174.990 0.065 0.000 1.293 187 C CA -1.444 57.623 59.018 0.082 0.000 1.884 187 C CB 0.479 28.314 27.740 0.158 0.000 2.509 187 C HN 0.250 nan 8.230 nan 0.000 0.566 188 P HA -0.042 nan 4.420 nan 0.000 0.228 188 P C 1.116 178.452 177.300 0.060 0.000 1.151 188 P CA 1.174 64.330 63.100 0.093 0.000 0.770 188 P CB -0.083 31.712 31.700 0.158 0.000 0.786 189 R N -1.436 119.132 120.500 0.114 0.000 2.300 189 R HA 0.138 4.454 4.340 -0.039 0.000 0.199 189 R C 1.829 178.170 176.300 0.068 0.000 0.920 189 R CA -0.159 56.015 56.100 0.125 0.000 1.046 189 R CB -0.642 29.793 30.300 0.226 0.000 0.984 189 R HN 0.155 nan 8.270 nan 0.000 0.493 190 L N 2.232 123.443 121.223 -0.019 0.000 2.051 190 L HA -0.144 4.172 4.340 -0.039 0.000 0.214 190 L C -1.060 175.793 176.870 -0.029 0.000 1.076 190 L CA 2.098 56.884 54.840 -0.090 0.000 0.758 190 L CB -0.729 41.172 42.059 -0.263 0.000 0.890 190 L HN 0.029 nan 8.230 nan 0.000 0.433 191 P HA -0.153 nan 4.420 nan 0.000 0.218 191 P C 1.203 178.403 177.300 -0.168 0.000 1.148 191 P CA 1.500 64.510 63.100 -0.150 0.000 0.822 191 P CB -0.228 31.336 31.700 -0.227 0.000 0.784 192 H N -1.882 117.108 119.070 -0.133 0.000 2.326 192 H HA -0.083 4.450 4.556 -0.039 0.000 0.301 192 H C 1.921 177.056 175.328 -0.322 0.000 1.081 192 H CA 1.028 56.893 56.048 -0.306 0.000 1.334 192 H CB -1.258 28.299 29.762 -0.341 0.000 1.385 192 H HN 0.120 nan 8.280 nan 0.000 0.504 193 F N 2.074 121.935 119.950 -0.149 0.000 2.065 193 F HA -0.228 4.276 4.527 -0.040 0.000 0.298 193 F C 2.327 178.016 175.800 -0.186 0.000 1.112 193 F CA 1.787 59.689 58.000 -0.163 0.000 1.212 193 F CB -0.188 38.874 39.000 0.104 0.000 0.975 193 F HN 0.110 nan 8.300 nan 0.000 0.476 194 E N -0.235 120.062 120.200 0.161 0.000 2.204 194 E HA -0.159 4.168 4.350 -0.039 0.000 0.195 194 E C 1.890 178.423 176.600 -0.113 0.000 0.990 194 E CA 0.865 57.293 56.400 0.048 0.000 0.821 194 E CB -0.320 29.420 29.700 0.067 0.000 0.750 194 E HN 0.484 nan 8.360 nan 0.000 0.477 195 A N 0.152 122.866 122.820 -0.178 0.000 2.307 195 A HA 0.134 4.430 4.320 -0.039 0.000 0.218 195 A C 0.757 178.164 177.584 -0.296 0.000 1.228 195 A CA 0.074 51.994 52.037 -0.196 0.000 0.857 195 A CB 0.175 19.076 19.000 -0.165 0.000 0.897 195 A HN 0.041 nan 8.150 nan 0.000 0.495 196 S N 0.165 115.573 115.700 -0.487 0.000 3.682 196 S HA -0.141 4.305 4.470 -0.039 0.000 0.354 196 S C -0.348 173.804 174.600 -0.745 0.000 1.034 196 S CA 1.145 58.924 58.200 -0.702 0.000 1.084 196 S CB -1.516 61.565 63.200 -0.198 0.000 0.903 196 S HN 0.823 nan 8.310 nan 0.000 0.470 197 E N 0.511 120.195 120.200 -0.860 0.000 2.028 197 E HA 0.458 4.784 4.350 -0.039 0.000 0.266 197 E C -0.571 175.643 176.600 -0.643 0.000 0.962 197 E CA -0.191 55.754 56.400 -0.758 0.000 0.784 197 E CB 0.488 29.469 29.700 -1.200 0.000 1.114 197 E HN 0.295 nan 8.360 nan 0.000 0.414 198 F N 1.137 121.138 119.950 0.085 0.000 2.508 198 F HA 0.450 4.953 4.527 -0.039 0.000 0.325 198 F C 0.495 176.415 175.800 0.201 0.000 1.090 198 F CA -1.239 56.845 58.000 0.140 0.000 0.945 198 F CB 1.473 40.519 39.000 0.077 0.000 1.156 198 F HN 0.347 nan 8.300 nan 0.000 0.463 199 A N 4.411 127.422 122.820 0.319 0.000 2.454 199 A HA 0.399 4.696 4.320 -0.039 0.000 0.260 199 A C -1.737 175.851 177.584 0.005 0.000 1.106 199 A CA -1.012 51.076 52.037 0.084 0.000 0.780 199 A CB -0.094 18.881 19.000 -0.041 0.000 1.044 199 A HN 0.562 nan 8.150 nan 0.000 0.498 200 P HA 0.022 nan 4.420 nan 0.000 0.235 200 P C 0.181 177.393 177.300 -0.147 0.000 1.177 200 P CA 1.103 64.163 63.100 -0.067 0.000 0.785 200 P CB 0.197 31.878 31.700 -0.032 0.000 0.885 201 S N -2.565 113.013 115.700 -0.203 0.000 2.587 201 S HA 0.366 4.812 4.470 -0.039 0.000 0.269 201 S C 0.142 174.561 174.600 -0.301 0.000 1.154 201 S CA -0.643 57.404 58.200 -0.254 0.000 0.824 201 S CB -0.158 62.985 63.200 -0.096 0.000 1.118 201 S HN -0.221 nan 8.310 nan 0.000 0.462 202 F N 1.911 121.843 119.950 -0.030 0.000 2.407 202 F HA 0.053 4.557 4.527 -0.037 0.000 0.299 202 F C 2.269 178.051 175.800 -0.029 0.000 1.097 202 F CA 1.396 59.380 58.000 -0.026 0.000 1.422 202 F CB -0.072 38.909 39.000 -0.032 0.000 1.067 202 F HN 0.817 nan 8.300 nan 0.000 0.539 203 D N -0.522 119.934 120.400 0.092 0.000 2.350 203 D HA -0.007 4.609 4.640 -0.039 0.000 0.213 203 D C 0.710 177.004 176.300 -0.010 0.000 1.031 203 D CA 0.354 54.379 54.000 0.042 0.000 0.861 203 D CB -0.536 40.283 40.800 0.032 0.000 0.926 203 D HN 0.241 nan 8.370 nan 0.000 0.520 204 S N 0.392 116.067 115.700 -0.042 0.000 2.576 204 S HA 0.008 4.455 4.470 -0.039 0.000 0.272 204 S C 1.144 175.678 174.600 -0.109 0.000 1.352 204 S CA -0.477 57.675 58.200 -0.080 0.000 1.021 204 S CB 1.773 64.911 63.200 -0.104 0.000 0.887 204 S HN -0.074 nan 8.310 nan 0.000 0.542 205 E N 1.644 121.763 120.200 -0.134 0.000 2.118 205 E HA -0.160 4.166 4.350 -0.039 0.000 0.195 205 E C 1.878 178.281 176.600 -0.328 0.000 0.992 205 E CA 1.569 57.861 56.400 -0.181 0.000 0.804 205 E CB -0.497 29.106 29.700 -0.161 0.000 0.741 205 E HN 0.827 nan 8.360 nan 0.000 0.458 206 E N 0.987 120.925 120.200 -0.437 0.000 2.070 206 E HA -0.179 4.148 4.350 -0.039 0.000 0.197 206 E C 1.977 178.285 176.600 -0.486 0.000 1.004 206 E CA 1.531 57.444 56.400 -0.812 0.000 0.805 206 E CB -0.339 29.041 29.700 -0.533 0.000 0.744 206 E HN 0.290 nan 8.360 nan 0.000 0.451 207 A N 1.010 123.699 122.820 -0.218 0.000 1.902 207 A HA -0.251 4.046 4.320 -0.039 0.000 0.217 207 A C 1.928 179.477 177.584 -0.058 0.000 1.181 207 A CA 1.747 53.735 52.037 -0.082 0.000 0.623 207 A CB -0.377 18.601 19.000 -0.038 0.000 0.818 207 A HN 0.094 nan 8.150 nan 0.000 0.443 208 K N -0.230 120.113 120.400 -0.094 0.000 2.147 208 K HA -0.100 4.196 4.320 -0.039 0.000 0.205 208 K C 1.415 177.977 176.600 -0.062 0.000 1.049 208 K CA 1.464 57.715 56.287 -0.059 0.000 0.936 208 K CB -0.112 32.348 32.500 -0.066 0.000 0.722 208 K HN 0.402 nan 8.250 nan 0.000 0.446 209 K N -0.197 120.109 120.400 -0.157 0.000 2.458 209 K HA 0.053 4.349 4.320 -0.039 0.000 0.194 209 K C 0.475 177.132 176.600 0.094 0.000 1.024 209 K CA 0.415 56.647 56.287 -0.093 0.000 1.108 209 K CB 0.605 32.937 32.500 -0.281 0.000 0.846 209 K HN 0.306 nan 8.250 nan 0.000 0.518 210 G N 1.778 110.634 108.800 0.094 0.000 2.225 210 G HA2 -0.252 3.685 3.960 -0.039 0.000 0.264 210 G HA3 -0.252 3.685 3.960 -0.039 0.000 0.264 210 G C -0.129 174.965 174.900 0.323 0.000 1.060 210 G CA -0.373 44.848 45.100 0.201 0.000 0.833 210 G HN 0.126 nan 8.290 nan 0.000 0.498 211 F N -0.254 119.621 119.950 -0.125 0.000 2.444 211 F HA 0.465 4.968 4.527 -0.040 0.000 0.331 211 F C 1.793 177.603 175.800 0.018 0.000 1.167 211 F CA -1.247 56.591 58.000 -0.270 0.000 1.262 211 F CB 0.344 39.178 39.000 -0.278 0.000 1.196 211 F HN 0.348 nan 8.300 nan 0.000 0.583 212 C N 4.497 123.925 119.300 0.213 0.000 2.563 212 C HA 0.102 4.538 4.460 -0.039 0.000 0.411 212 C C 1.307 176.535 174.990 0.396 0.000 1.386 212 C CA -0.525 58.691 59.018 0.330 0.000 1.703 212 C CB -1.320 26.632 27.740 0.353 0.000 2.596 212 C HN 0.669 nan 8.230 nan 0.000 0.605 213 L N 6.014 127.443 121.223 0.344 0.000 2.688 213 L HA 0.122 4.439 4.340 -0.039 0.000 0.234 213 L C 1.339 178.369 176.870 0.267 0.000 1.192 213 L CA -0.074 54.906 54.840 0.234 0.000 0.984 213 L CB -0.883 41.266 42.059 0.149 0.000 1.232 213 L HN 0.873 nan 8.230 nan 0.000 0.465 214 Y N 1.307 121.779 120.300 0.287 0.000 2.200 214 Y HA -0.233 4.294 4.550 -0.039 0.000 0.290 214 Y C 2.367 178.242 175.900 -0.041 0.000 1.137 214 Y CA 1.688 59.899 58.100 0.186 0.000 1.163 214 Y CB 0.190 38.883 38.460 0.389 0.000 0.988 214 Y HN 0.293 nan 8.280 nan 0.000 0.518 215 E N -0.201 119.865 120.200 -0.222 0.000 2.478 215 E HA -0.061 4.266 4.350 -0.039 0.000 0.198 215 E C 0.939 177.409 176.600 -0.217 0.000 1.046 215 E CA 0.347 56.527 56.400 -0.367 0.000 0.870 215 E CB -0.164 29.328 29.700 -0.347 0.000 0.818 215 E HN 0.528 nan 8.360 nan 0.000 0.527 216 L N -0.606 120.535 121.223 -0.136 0.000 2.791 216 L HA 0.327 4.643 4.340 -0.039 0.000 0.239 216 L C 1.043 177.935 176.870 0.036 0.000 1.203 216 L CA 0.298 55.098 54.840 -0.066 0.000 1.002 216 L CB 0.715 42.637 42.059 -0.228 0.000 1.295 216 L HN 0.252 nan 8.230 nan 0.000 0.504 217 G N -0.713 108.040 108.800 -0.078 0.000 2.159 217 G HA2 -0.295 3.642 3.960 -0.039 0.000 0.227 217 G HA3 -0.295 3.642 3.960 -0.039 0.000 0.227 217 G C 0.389 175.279 174.900 -0.016 0.000 0.986 217 G CA -0.090 44.971 45.100 -0.067 0.000 0.651 217 G HN 0.353 nan 8.290 nan 0.000 0.523 218 C N 1.949 121.275 119.300 0.043 0.000 2.517 218 C HA 0.424 4.860 4.460 -0.039 0.000 0.403 218 C C 1.593 176.691 174.990 0.181 0.000 1.467 218 C CA 0.387 59.493 59.018 0.147 0.000 1.542 218 C CB -0.113 27.778 27.740 0.251 0.000 2.482 218 C HN 0.354 nan 8.230 nan 0.000 0.610 219 K N 4.512 124.994 120.400 0.138 0.000 2.410 219 K HA 0.130 4.426 4.320 -0.039 0.000 0.200 219 K C 1.866 178.523 176.600 0.096 0.000 1.023 219 K CA 0.686 57.046 56.287 0.121 0.000 1.149 219 K CB -0.358 32.206 32.500 0.107 0.000 0.859 219 K HN 0.994 nan 8.250 nan 0.000 0.514 220 G N 3.037 111.915 108.800 0.130 0.000 2.529 220 G HA2 -0.235 3.701 3.960 -0.039 0.000 0.219 220 G HA3 -0.235 3.701 3.960 -0.039 0.000 0.219 220 G C -1.071 173.832 174.900 0.004 0.000 1.177 220 G CA 0.618 45.792 45.100 0.124 0.000 0.773 220 G HN 0.282 nan 8.290 nan 0.000 0.573 221 P HA 0.023 nan 4.420 nan 0.000 0.228 221 P C 1.336 178.530 177.300 -0.176 0.000 1.151 221 P CA 1.307 64.193 63.100 -0.356 0.000 0.770 221 P CB -0.003 31.301 31.700 -0.660 0.000 0.786 222 V N -6.639 113.224 119.914 -0.085 0.000 3.253 222 V HA 0.328 4.424 4.120 -0.039 0.000 0.320 222 V C 0.086 176.156 176.094 -0.040 0.000 1.442 222 V CA -0.100 62.171 62.300 -0.048 0.000 1.097 222 V CB -0.417 31.423 31.823 0.028 0.000 1.008 222 V HN -0.184 nan 8.190 nan 0.000 0.463 223 T N 1.232 115.729 114.554 -0.094 0.000 2.797 223 T HA 0.640 4.967 4.350 -0.039 0.000 0.279 223 T C -1.174 173.440 174.700 -0.143 0.000 0.991 223 T CA -0.020 62.062 62.100 -0.029 0.000 0.979 223 T CB 1.287 70.164 68.868 0.016 0.000 0.943 223 T HN 0.280 nan 8.240 nan 0.000 0.444 224 Y N 3.386 123.741 120.300 0.092 0.000 2.404 224 Y HA 0.585 5.111 4.550 -0.040 0.000 0.344 224 Y C 0.778 176.807 175.900 0.216 0.000 0.970 224 Y CA -0.356 57.822 58.100 0.131 0.000 1.180 224 Y CB 0.748 39.295 38.460 0.144 0.000 1.138 224 Y HN 0.543 nan 8.280 nan 0.000 0.510 225 N N 1.287 120.109 118.700 0.203 0.000 3.348 225 N HA 0.068 4.785 4.740 -0.039 0.000 0.233 225 N C -0.920 174.541 175.510 -0.082 0.000 1.440 225 N CA -0.530 52.569 53.050 0.082 0.000 0.887 225 N CB 1.025 39.591 38.487 0.131 0.000 1.410 225 N HN 0.572 nan 8.380 nan 0.000 0.502 226 N N -0.436 118.149 118.700 -0.192 0.000 2.204 226 N HA 0.110 4.827 4.740 -0.039 0.000 0.219 226 N C 0.967 176.281 175.510 -0.328 0.000 1.151 226 N CA -0.074 52.836 53.050 -0.233 0.000 0.867 226 N CB -0.940 37.421 38.487 -0.210 0.000 1.043 226 N HN 0.463 nan 8.380 nan 0.000 0.516 227 C N 1.344 120.457 119.300 -0.312 0.000 2.336 227 C HA -0.128 4.309 4.460 -0.039 0.000 0.272 227 C C -0.161 174.393 174.990 -0.727 0.000 1.160 227 C CA 1.364 60.161 59.018 -0.368 0.000 1.783 227 C CB -1.472 26.297 27.740 0.047 0.000 2.050 227 C HN 0.438 nan 8.230 nan 0.000 0.443 228 P HA -0.047 nan 4.420 nan 0.000 0.229 228 P C 1.182 178.112 177.300 -0.616 0.000 1.160 228 P CA 1.492 63.750 63.100 -1.404 0.000 0.777 228 P CB -0.185 30.685 31.700 -1.384 0.000 0.814 229 K N -0.046 120.088 120.400 -0.444 0.000 2.116 229 K HA -0.011 4.286 4.320 -0.039 0.000 0.203 229 K C 1.769 178.226 176.600 -0.237 0.000 1.052 229 K CA 1.435 57.558 56.287 -0.273 0.000 0.952 229 K CB 0.008 32.380 32.500 -0.213 0.000 0.729 229 K HN 0.061 nan 8.250 nan 0.000 0.446 230 V N -1.627 118.114 119.914 -0.288 0.000 3.635 230 V HA 0.240 4.336 4.120 -0.039 0.000 0.266 230 V C 0.534 176.473 176.094 -0.259 0.000 1.316 230 V CA -0.494 61.657 62.300 -0.249 0.000 1.060 230 V CB -0.660 31.002 31.823 -0.268 0.000 0.820 230 V HN 0.170 nan 8.190 nan 0.000 0.447 231 L N -1.312 119.730 121.223 -0.302 0.000 0.600 231 L HA -0.216 4.101 4.340 -0.039 0.000 0.356 231 L C -0.430 176.258 176.870 -0.303 0.000 1.022 231 L CA 0.571 55.311 54.840 -0.166 0.000 1.223 231 L CB -1.063 40.996 42.059 0.001 0.000 0.047 231 L HN 0.282 nan 8.230 nan 0.000 0.094 232 F N -0.013 119.971 119.950 0.057 0.000 2.480 232 F HA 0.358 4.864 4.527 -0.035 0.000 0.329 232 F C 0.956 176.781 175.800 0.040 0.000 1.091 232 F CA -0.070 57.956 58.000 0.043 0.000 0.972 232 F CB 1.373 40.412 39.000 0.066 0.000 1.150 232 F HN 0.591 nan 8.300 nan 0.000 0.467 233 N N 0.996 119.813 118.700 0.195 0.000 2.693 233 N HA -0.308 4.409 4.740 -0.039 0.000 0.249 233 N C -0.101 175.457 175.510 0.081 0.000 1.119 233 N CA 0.955 54.079 53.050 0.123 0.000 0.717 233 N CB -1.269 37.298 38.487 0.133 0.000 1.071 233 N HN 0.636 nan 8.380 nan 0.000 0.555 234 Q N -4.132 115.698 119.800 0.049 0.000 2.416 234 Q HA -0.215 4.101 4.340 -0.039 0.000 0.235 234 Q C 0.806 176.839 176.000 0.055 0.000 0.773 234 Q CA 1.556 57.376 55.803 0.029 0.000 1.286 234 Q CB -1.974 26.776 28.738 0.020 0.000 1.556 234 Q HN 0.848 nan 8.270 nan 0.000 0.650 235 V N -6.771 113.198 119.914 0.091 0.000 3.332 235 V HA 0.515 4.612 4.120 -0.039 0.000 0.263 235 V C 0.455 176.635 176.094 0.142 0.000 1.562 235 V CA 0.463 62.823 62.300 0.100 0.000 1.040 235 V CB 1.009 32.884 31.823 0.087 0.000 0.857 235 V HN 0.206 nan 8.190 nan 0.000 0.428 236 N N -0.117 118.706 118.700 0.205 0.000 3.046 236 N HA 0.495 5.211 4.740 -0.039 0.000 0.243 236 N C -2.332 173.457 175.510 0.465 0.000 1.452 236 N CA 0.143 53.355 53.050 0.270 0.000 0.882 236 N CB 2.574 41.162 38.487 0.169 0.000 1.425 236 N HN 0.498 nan 8.380 nan 0.000 0.517 237 W N -0.029 121.363 121.300 0.153 0.000 3.025 237 W HA 0.487 5.123 4.660 -0.041 0.000 0.343 237 W C -2.587 173.999 176.519 0.111 0.000 1.246 237 W CA -1.086 56.379 57.345 0.201 0.000 1.178 237 W CB -0.503 29.108 29.460 0.252 0.000 1.463 237 W HN 0.316 nan 8.180 nan 0.000 0.578 238 P HA -0.212 nan 4.420 nan 0.000 0.214 238 P C 1.847 178.886 177.300 -0.435 0.000 1.163 238 P CA 2.435 65.412 63.100 -0.206 0.000 0.889 238 P CB 0.268 31.915 31.700 -0.088 0.000 0.790 239 V N -0.406 118.911 119.914 -0.996 0.000 2.407 239 V HA -0.260 3.836 4.120 -0.039 0.000 0.248 239 V C 2.654 178.380 176.094 -0.612 0.000 1.055 239 V CA 1.816 63.613 62.300 -0.838 0.000 1.049 239 V CB -1.204 29.956 31.823 -1.104 0.000 0.662 239 V HN 0.204 nan 8.190 nan 0.000 0.455 240 Q N 0.148 119.427 119.800 -0.867 0.000 2.181 240 Q HA -0.155 4.161 4.340 -0.039 0.000 0.205 240 Q C 1.776 177.686 176.000 -0.150 0.000 0.980 240 Q CA 1.692 57.303 55.803 -0.319 0.000 0.862 240 Q CB -0.186 28.464 28.738 -0.145 0.000 0.905 240 Q HN 0.642 nan 8.270 nan 0.000 0.429 241 A N -0.600 122.118 122.820 -0.169 0.000 2.359 241 A HA 0.371 4.668 4.320 -0.039 0.000 0.240 241 A C 1.199 178.780 177.584 -0.005 0.000 1.306 241 A CA 0.598 52.602 52.037 -0.055 0.000 0.898 241 A CB -0.533 18.441 19.000 -0.044 0.000 0.956 241 A HN 0.585 nan 8.150 nan 0.000 0.497 242 G N -1.079 107.716 108.800 -0.008 0.000 2.184 242 G HA2 -0.276 3.660 3.960 -0.039 0.000 0.264 242 G HA3 -0.276 3.660 3.960 -0.039 0.000 0.264 242 G C 0.162 175.176 174.900 0.191 0.000 0.975 242 G CA 0.510 45.665 45.100 0.091 0.000 0.642 242 G HN 0.814 nan 8.290 nan 0.000 0.536 243 H N 1.561 120.646 119.070 0.025 0.000 2.457 243 H HA 0.468 5.001 4.556 -0.039 0.000 0.335 243 H C -2.261 173.095 175.328 0.048 0.000 1.115 243 H CA -1.444 54.656 56.048 0.087 0.000 1.219 243 H CB 2.419 32.158 29.762 -0.037 0.000 1.471 243 H HN 0.125 nan 8.280 nan 0.000 0.491 244 P HA -0.084 nan 4.420 nan 0.000 0.268 244 P C 0.195 177.586 177.300 0.151 0.000 1.208 244 P CA -0.110 63.035 63.100 0.074 0.000 0.777 244 P CB 0.707 32.406 31.700 -0.001 0.000 0.875 245 C N 3.725 123.087 119.300 0.104 0.000 2.637 245 C HA 0.132 4.568 4.460 -0.039 0.000 0.418 245 C C 2.047 177.050 174.990 0.021 0.000 1.319 245 C CA -0.173 58.895 59.018 0.083 0.000 1.949 245 C CB -1.671 26.163 27.740 0.157 0.000 2.639 245 C HN 0.514 nan 8.230 nan 0.000 0.594 246 L N 4.755 125.918 121.223 -0.100 0.000 2.567 246 L HA 0.254 4.571 4.340 -0.039 0.000 0.225 246 L C 1.994 178.838 176.870 -0.044 0.000 1.119 246 L CA 0.830 55.573 54.840 -0.162 0.000 0.871 246 L CB -0.684 41.040 42.059 -0.557 0.000 1.036 246 L HN 1.122 nan 8.230 nan 0.000 0.459 247 G N 0.396 109.115 108.800 -0.135 0.000 2.182 247 G HA2 -0.316 3.621 3.960 -0.039 0.000 0.248 247 G HA3 -0.316 3.621 3.960 -0.039 0.000 0.248 247 G C 0.917 175.495 174.900 -0.537 0.000 1.042 247 G CA 0.298 45.307 45.100 -0.151 0.000 0.775 247 G HN 0.555 nan 8.290 nan 0.000 0.501 248 C N -0.480 118.309 119.300 -0.851 0.000 2.449 248 C HA 0.311 4.748 4.460 -0.039 0.000 0.283 248 C C 2.813 177.311 174.990 -0.821 0.000 1.453 248 C CA 1.365 59.385 59.018 -1.663 0.000 1.779 248 C CB -1.009 26.111 27.740 -1.034 0.000 1.779 248 C HN 1.298 nan 8.230 nan 0.000 0.546 249 S N -0.555 114.972 115.700 -0.288 0.000 2.593 249 S HA 0.161 4.607 4.470 -0.039 0.000 0.217 249 S C 0.197 174.844 174.600 0.078 0.000 0.966 249 S CA 0.094 58.306 58.200 0.021 0.000 0.914 249 S CB -0.387 62.935 63.200 0.204 0.000 0.776 249 S HN 0.695 nan 8.310 nan 0.000 0.523 250 E N 2.785 122.988 120.200 0.004 0.000 2.231 250 E HA 0.418 4.744 4.350 -0.039 0.000 0.277 250 E C -2.884 173.725 176.600 0.015 0.000 0.999 250 E CA -2.864 53.545 56.400 0.015 0.000 0.827 250 E CB 0.770 30.502 29.700 0.053 0.000 1.101 250 E HN 0.147 nan 8.360 nan 0.000 0.393 251 P HA 0.009 nan 4.420 nan 0.000 0.267 251 P C -0.598 176.690 177.300 -0.020 0.000 1.205 251 P CA 0.232 63.061 63.100 -0.452 0.000 0.765 251 P CB 0.298 31.541 31.700 -0.761 0.000 0.828 252 D N 1.130 121.614 120.400 0.140 0.000 2.837 252 D HA -0.229 4.387 4.640 -0.039 0.000 0.230 252 D C 0.713 177.062 176.300 0.082 0.000 1.152 252 D CA 0.773 54.849 54.000 0.126 0.000 0.736 252 D CB -1.777 39.065 40.800 0.070 0.000 1.084 252 D HN 0.526 nan 8.370 nan 0.000 0.429 253 F N -1.874 118.078 119.950 0.004 0.000 2.216 253 F HA -0.068 4.440 4.527 -0.032 0.000 0.300 253 F C 2.124 177.899 175.800 -0.043 0.000 1.085 253 F CA 0.548 58.507 58.000 -0.068 0.000 1.326 253 F CB -0.962 37.955 39.000 -0.140 0.000 1.027 253 F HN 0.068 nan 8.300 nan 0.000 0.497 254 W N 1.428 122.303 121.300 -0.707 0.000 2.341 254 W HA -0.161 4.514 4.660 0.025 0.000 0.283 254 W C 1.716 178.069 176.519 -0.278 0.000 1.215 254 W CA 1.273 58.321 57.345 -0.495 0.000 1.211 254 W CB -0.291 28.899 29.460 -0.449 0.000 1.131 254 W HN 0.118 nan 8.180 nan 0.000 0.552 255 D N -2.052 118.354 120.400 0.010 0.000 2.423 255 D HA -0.022 4.594 4.640 -0.039 0.000 0.212 255 D C 2.081 178.361 176.300 -0.032 0.000 1.060 255 D CA 1.566 55.557 54.000 -0.016 0.000 0.872 255 D CB 0.006 40.812 40.800 0.010 0.000 1.012 255 D HN 0.202 nan 8.370 nan 0.000 0.503 256 T N -1.956 112.594 114.554 -0.007 0.000 3.037 256 T HA 0.072 4.398 4.350 -0.039 0.000 0.252 256 T C 1.526 176.229 174.700 0.006 0.000 1.073 256 T CA 0.092 62.196 62.100 0.008 0.000 1.091 256 T CB 0.179 69.067 68.868 0.035 0.000 0.935 256 T HN -0.156 nan 8.240 nan 0.000 0.488 257 M N 3.070 122.677 119.600 0.013 0.000 2.383 257 M HA 0.284 4.741 4.480 -0.039 0.000 0.247 257 M C 0.457 176.645 176.300 -0.186 0.000 1.117 257 M CA 0.097 55.416 55.300 0.032 0.000 0.995 257 M CB -0.448 32.307 32.600 0.259 0.000 1.480 257 M HN 0.404 nan 8.290 nan 0.000 0.485 258 T N -0.883 113.467 114.554 -0.339 0.000 2.925 258 T HA 0.670 4.996 4.350 -0.039 0.000 0.285 258 T C -2.600 171.967 174.700 -0.222 0.000 1.021 258 T CA -1.763 60.031 62.100 -0.511 0.000 1.042 258 T CB 1.173 69.681 68.868 -0.601 0.000 1.037 258 T HN -0.033 nan 8.240 nan 0.000 0.481 259 P HA 0.181 nan 4.420 nan 0.000 0.265 259 P C 0.011 177.253 177.300 -0.097 0.000 1.193 259 P CA -0.355 62.671 63.100 -0.124 0.000 0.765 259 P CB 0.122 31.826 31.700 0.007 0.000 0.823 260 F N 0.370 120.331 119.950 0.019 0.000 2.451 260 F HA -0.048 4.448 4.527 -0.051 0.000 0.299 260 F C 1.297 176.922 175.800 -0.292 0.000 1.101 260 F CA 1.107 59.020 58.000 -0.145 0.000 1.436 260 F CB -0.690 38.171 39.000 -0.232 0.000 1.074 260 F HN 0.389 nan 8.300 nan 0.000 0.553 261 Y N -0.385 120.047 120.300 0.220 0.000 2.625 261 Y HA 0.293 4.817 4.550 -0.043 0.000 0.285 261 Y C 0.417 176.341 175.900 0.040 0.000 1.168 261 Y CA -0.433 57.753 58.100 0.143 0.000 1.250 261 Y CB -0.390 38.172 38.460 0.170 0.000 1.130 261 Y HN 0.022 nan 8.280 nan 0.000 0.526 262 E N -1.128 119.121 120.200 0.080 0.000 2.446 262 E HA 0.332 4.659 4.350 -0.039 0.000 0.269 262 E C -0.038 176.516 176.600 -0.077 0.000 0.977 262 E CA -0.605 55.788 56.400 -0.012 0.000 0.854 262 E CB 1.359 31.060 29.700 0.002 0.000 1.545 262 E HN -0.091 nan 8.360 nan 0.000 0.448 263 Q N -0.682 119.051 119.800 -0.111 0.000 2.179 263 Q HA 0.238 4.554 4.340 -0.039 0.000 0.244 263 Q C 0.348 176.309 176.000 -0.064 0.000 0.808 263 Q CA 0.067 55.796 55.803 -0.123 0.000 0.955 263 Q CB 1.771 30.367 28.738 -0.236 0.000 1.141 263 Q HN 0.597 nan 8.270 nan 0.000 0.485 264 G N 0.000 108.768 108.800 -0.054 0.000 5.446 264 G HA2 0.000 3.936 3.960 -0.039 0.000 0.244 264 G HA3 0.000 3.936 3.960 -0.039 0.000 0.244 264 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925