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 2hjr_1_I DATA FIRST_RESID 13 DATA SEQUENCE MRKKISIIGA GQIGSTIALL LGQKDLGDVY MFDIIEGVPQ GKALDLNHCM DATA SEQUENCE ALIGSPAKIF GENNYEYLQN SDVVIITAGV PRKPNMTRSD LLTVNAKIVG DATA SEQUENCE SVAENVGKYC PNAFVICITN PLDAMVYYFK EKSGIPANKV CGMSGVLDSA DATA SEQUENCE RFRCNLSRAL GVKPSDVSAI VVGGHGDEMI PLTSSVTIGG ILLSDFVEQG DATA SEQUENCE KITHSQINEI IKKTAFGGGE IVELLKTGSA FYAPAASAVA MAQAYLKDSK DATA SEQUENCE SVLVCSTYLT GQYNVNNLFV GVPVVIGKNG IEDVVIVNLS DDEKSLFSKS DATA SEQUENCE VESIQNLVQD LKS 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.333 176.300 0.054 0.000 1.140 13 M CA 0.000 55.326 55.300 0.044 0.000 0.988 13 M CB 0.000 32.623 32.600 0.039 0.000 1.302 14 R N 2.840 123.381 120.500 0.068 0.000 2.697 14 R HA 0.202 4.542 4.340 -0.000 0.000 0.265 14 R C -0.032 176.326 176.300 0.097 0.000 1.009 14 R CA 0.008 56.158 56.100 0.084 0.000 1.099 14 R CB 0.437 30.799 30.300 0.104 0.000 0.965 14 R HN 0.465 nan 8.270 nan 0.000 0.428 15 K N 2.560 123.022 120.400 0.103 0.000 2.237 15 K HA 0.097 4.417 4.320 -0.000 0.000 0.270 15 K C 0.020 176.713 176.600 0.155 0.000 1.015 15 K CA -0.126 56.233 56.287 0.120 0.000 0.949 15 K CB 0.813 33.386 32.500 0.121 0.000 0.976 15 K HN 0.440 nan 8.250 nan 0.000 0.472 16 K N 2.481 122.974 120.400 0.154 0.000 2.358 16 K HA 0.370 4.690 4.320 -0.000 0.000 0.260 16 K C -1.080 175.630 176.600 0.183 0.000 0.956 16 K CA -0.592 55.804 56.287 0.182 0.000 0.834 16 K CB 0.698 33.246 32.500 0.079 0.000 1.102 16 K HN 0.359 nan 8.250 nan 0.000 0.431 17 I N 2.627 123.343 120.570 0.244 0.000 2.406 17 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 17 I C -0.471 175.817 176.117 0.286 0.000 0.999 17 I CA -0.268 61.163 61.300 0.218 0.000 1.124 17 I CB 2.115 40.227 38.000 0.187 0.000 1.289 17 I HN 0.455 nan 8.210 nan 0.000 0.441 18 S N 6.463 122.309 115.700 0.242 0.000 2.489 18 S HA 0.692 5.162 4.470 -0.000 0.000 0.291 18 S C -0.283 174.477 174.600 0.267 0.000 1.151 18 S CA -0.479 57.930 58.200 0.348 0.000 1.082 18 S CB 0.962 64.332 63.200 0.284 0.000 1.019 18 S HN 0.344 nan 8.310 nan 0.000 0.492 19 I N 3.322 124.098 120.570 0.343 0.000 2.410 19 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 19 I C -0.883 175.423 176.117 0.315 0.000 1.009 19 I CA -0.372 61.068 61.300 0.233 0.000 1.111 19 I CB 1.264 39.361 38.000 0.161 0.000 1.262 19 I HN 0.460 nan 8.210 nan 0.000 0.443 20 I N 6.103 126.811 120.570 0.230 0.000 2.291 20 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 20 I C 0.507 176.734 176.117 0.182 0.000 1.050 20 I CA -0.138 61.324 61.300 0.269 0.000 1.245 20 I CB 1.043 39.160 38.000 0.194 0.000 1.405 20 I HN 0.839 nan 8.210 nan 0.000 0.478 21 G N 4.570 113.481 108.800 0.185 0.000 3.199 21 G HA2 0.101 4.061 3.960 -0.000 0.000 0.680 21 G HA3 0.101 4.061 3.960 -0.000 0.000 0.680 21 G C -0.185 174.759 174.900 0.073 0.000 1.197 21 G CA -0.355 44.810 45.100 0.109 0.000 1.143 21 G HN 0.857 nan 8.290 nan 0.000 0.492 22 A N 1.442 124.290 122.820 0.047 0.000 2.684 22 A HA 0.749 5.069 4.320 -0.000 0.000 0.288 22 A C 1.529 179.095 177.584 -0.030 0.000 1.337 22 A CA 1.233 53.275 52.037 0.009 0.000 0.946 22 A CB -0.180 18.815 19.000 -0.008 0.000 1.093 22 A HN 1.903 nan 8.150 nan 0.000 0.543 23 G N -1.302 107.476 108.800 -0.037 0.000 2.783 23 G HA2 0.247 4.207 3.960 -0.000 0.000 0.182 23 G HA3 0.247 4.207 3.960 -0.000 0.000 0.182 23 G C 0.823 175.636 174.900 -0.146 0.000 1.516 23 G CA -0.011 45.037 45.100 -0.086 0.000 1.079 23 G HN 0.241 nan 8.290 nan 0.000 0.573 24 Q N -0.745 118.914 119.800 -0.235 0.000 2.030 24 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 24 Q C 2.715 178.583 176.000 -0.219 0.000 0.986 24 Q CA 1.329 56.856 55.803 -0.460 0.000 0.843 24 Q CB -0.356 27.967 28.738 -0.691 0.000 0.904 24 Q HN 0.582 nan 8.270 nan 0.000 0.420 25 I N 0.198 120.736 120.570 -0.053 0.000 2.193 25 I HA -0.156 4.014 4.170 -0.000 0.000 0.240 25 I C 2.477 178.611 176.117 0.028 0.000 1.084 25 I CA 1.063 62.391 61.300 0.047 0.000 1.365 25 I CB -0.933 37.098 38.000 0.051 0.000 1.064 25 I HN 0.227 nan 8.210 nan 0.000 0.410 26 G N 1.048 109.853 108.800 0.009 0.000 2.529 26 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.219 26 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.219 26 G C 1.789 176.702 174.900 0.021 0.000 1.177 26 G CA 1.545 46.659 45.100 0.023 0.000 0.773 26 G HN 0.515 nan 8.290 nan 0.000 0.573 27 S N -0.468 115.228 115.700 -0.007 0.000 2.461 27 S HA -0.033 4.436 4.470 -0.000 0.000 0.228 27 S C 2.211 176.825 174.600 0.024 0.000 1.005 27 S CA 1.758 59.953 58.200 -0.008 0.000 0.942 27 S CB -0.509 62.667 63.200 -0.040 0.000 0.776 27 S HN 0.286 nan 8.310 nan 0.000 0.514 28 T N 3.144 117.726 114.554 0.048 0.000 2.708 28 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 28 T C 1.689 176.447 174.700 0.097 0.000 1.037 28 T CA 1.578 63.745 62.100 0.111 0.000 1.146 28 T CB -0.500 68.472 68.868 0.173 0.000 0.865 28 T HN 0.393 nan 8.240 nan 0.000 0.435 29 I N 1.444 122.061 120.570 0.077 0.000 2.127 29 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 29 I C 3.000 179.156 176.117 0.064 0.000 1.075 29 I CA 1.185 62.527 61.300 0.071 0.000 1.334 29 I CB -0.648 37.389 38.000 0.062 0.000 1.040 29 I HN 0.204 nan 8.210 nan 0.000 0.405 30 A N 0.935 123.787 122.820 0.053 0.000 1.915 30 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 30 A C 2.297 179.898 177.584 0.028 0.000 1.198 30 A CA 2.430 54.488 52.037 0.036 0.000 0.647 30 A CB -1.120 17.886 19.000 0.009 0.000 0.825 30 A HN 0.470 nan 8.150 nan 0.000 0.456 31 L N -0.361 120.884 121.223 0.036 0.000 1.989 31 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 31 L C 2.354 179.252 176.870 0.046 0.000 1.071 31 L CA 1.981 56.845 54.840 0.039 0.000 0.749 31 L CB -0.417 41.681 42.059 0.065 0.000 0.890 31 L HN 0.434 nan 8.230 nan 0.000 0.431 32 L N -1.095 120.166 121.223 0.063 0.000 2.046 32 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 32 L C 2.615 179.518 176.870 0.055 0.000 1.077 32 L CA 1.417 56.294 54.840 0.062 0.000 0.747 32 L CB -0.694 41.410 42.059 0.073 0.000 0.896 32 L HN 0.346 nan 8.230 nan 0.000 0.432 33 L N -0.291 120.967 121.223 0.059 0.000 2.012 33 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 33 L C 2.713 179.613 176.870 0.050 0.000 1.073 33 L CA 1.522 56.400 54.840 0.063 0.000 0.748 33 L CB -1.234 40.871 42.059 0.076 0.000 0.891 33 L HN 0.332 nan 8.230 nan 0.000 0.431 34 G N -1.003 107.818 108.800 0.034 0.000 2.421 34 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 34 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 34 G C 1.483 176.394 174.900 0.019 0.000 1.171 34 G CA 0.419 45.529 45.100 0.016 0.000 0.775 34 G HN 0.380 nan 8.290 nan 0.000 0.543 35 Q N -0.098 119.716 119.800 0.023 0.000 2.152 35 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 35 Q C 2.186 178.202 176.000 0.025 0.000 0.985 35 Q CA 1.324 57.141 55.803 0.023 0.000 0.863 35 Q CB -0.084 28.671 28.738 0.027 0.000 0.904 35 Q HN 0.395 nan 8.270 nan 0.000 0.422 36 K N 0.367 120.787 120.400 0.032 0.000 2.404 36 K HA -0.027 4.293 4.320 -0.000 0.000 0.194 36 K C -0.271 176.350 176.600 0.035 0.000 1.023 36 K CA 0.126 56.433 56.287 0.034 0.000 1.094 36 K CB 0.389 32.914 32.500 0.041 0.000 0.841 36 K HN 0.063 nan 8.250 nan 0.000 0.523 37 D N 0.894 121.315 120.400 0.034 0.000 2.720 37 D HA -0.186 4.454 4.640 -0.000 0.000 0.229 37 D C 0.305 176.635 176.300 0.050 0.000 1.198 37 D CA 0.140 54.163 54.000 0.038 0.000 0.639 37 D CB -0.562 40.257 40.800 0.031 0.000 1.003 37 D HN 0.028 nan 8.370 nan 0.000 0.411 38 L N -0.605 120.655 121.223 0.061 0.000 2.395 38 L HA 0.396 4.736 4.340 -0.000 0.000 0.218 38 L C 1.742 178.667 176.870 0.092 0.000 1.130 38 L CA 1.778 56.662 54.840 0.074 0.000 0.826 38 L CB -0.612 41.497 42.059 0.083 0.000 0.941 38 L HN 0.536 nan 8.230 nan 0.000 0.451 39 G N -2.105 106.753 108.800 0.097 0.000 2.323 39 G HA2 0.113 4.073 3.960 -0.000 0.000 0.291 39 G HA3 0.113 4.073 3.960 -0.000 0.000 0.291 39 G C -1.717 173.262 174.900 0.132 0.000 1.278 39 G CA -0.799 44.373 45.100 0.121 0.000 0.860 39 G HN -0.119 nan 8.290 nan 0.000 0.504 40 D N 0.020 120.534 120.400 0.191 0.000 2.255 40 D HA 0.500 5.140 4.640 -0.000 0.000 0.249 40 D C -0.160 176.326 176.300 0.310 0.000 1.078 40 D CA 0.034 54.171 54.000 0.228 0.000 0.896 40 D CB 2.205 43.213 40.800 0.346 0.000 1.194 40 D HN 0.227 nan 8.370 nan 0.000 0.429 41 V N 2.722 122.751 119.914 0.192 0.000 2.448 41 V HA 0.266 4.386 4.120 -0.000 0.000 0.295 41 V C -0.839 175.359 176.094 0.173 0.000 1.025 41 V CA -0.771 61.657 62.300 0.214 0.000 0.859 41 V CB 0.856 32.730 31.823 0.084 0.000 0.988 41 V HN 0.402 nan 8.190 nan 0.000 0.431 42 Y N 4.444 124.855 120.300 0.186 0.000 2.334 42 Y HA 0.608 5.158 4.550 -0.000 0.000 0.336 42 Y C 0.292 176.212 175.900 0.034 0.000 0.960 42 Y CA -0.567 57.597 58.100 0.107 0.000 1.164 42 Y CB 1.726 40.305 38.460 0.198 0.000 1.155 42 Y HN 0.473 nan 8.280 nan 0.000 0.478 43 M N 4.429 123.988 119.600 -0.070 0.000 2.300 43 M HA 0.466 4.946 4.480 -0.000 0.000 0.348 43 M C -1.454 174.681 176.300 -0.275 0.000 1.151 43 M CA -0.287 54.992 55.300 -0.034 0.000 1.046 43 M CB 1.140 33.709 32.600 -0.051 0.000 1.647 43 M HN 0.489 nan 8.290 nan 0.000 0.451 44 F N 0.826 120.816 119.950 0.066 0.000 2.551 44 F HA 0.559 5.086 4.527 -0.000 0.000 0.316 44 F C -0.091 175.724 175.800 0.025 0.000 1.089 44 F CA -0.690 57.319 58.000 0.014 0.000 0.915 44 F CB 1.658 40.707 39.000 0.081 0.000 1.186 44 F HN 0.453 nan 8.300 nan 0.000 0.456 45 D N 1.342 121.817 120.400 0.125 0.000 2.599 45 D HA 0.332 4.972 4.640 -0.000 0.000 0.252 45 D C 0.479 176.814 176.300 0.059 0.000 1.232 45 D CA -0.403 53.656 54.000 0.098 0.000 0.819 45 D CB 2.241 43.065 40.800 0.039 0.000 1.401 45 D HN 0.504 nan 8.370 nan 0.000 0.429 46 I N -0.303 120.315 120.570 0.079 0.000 2.500 46 I HA 0.136 4.306 4.170 -0.000 0.000 0.252 46 I C 1.125 177.257 176.117 0.024 0.000 1.142 46 I CA 0.498 61.835 61.300 0.061 0.000 1.451 46 I CB -0.155 37.891 38.000 0.076 0.000 1.093 46 I HN 0.168 nan 8.210 nan 0.000 0.430 47 I N 2.819 123.398 120.570 0.015 0.000 2.436 47 I HA 0.061 4.230 4.170 -0.000 0.000 0.289 47 I C 0.623 176.729 176.117 -0.019 0.000 1.083 47 I CA 0.143 61.441 61.300 -0.002 0.000 1.372 47 I CB 0.157 38.154 38.000 -0.006 0.000 1.408 47 I HN 0.245 nan 8.210 nan 0.000 0.516 48 E N 4.749 124.936 120.200 -0.021 0.000 2.384 48 E HA 0.219 4.569 4.350 -0.000 0.000 0.266 48 E C 1.092 177.670 176.600 -0.038 0.000 1.012 48 E CA 0.956 57.336 56.400 -0.034 0.000 0.901 48 E CB 0.661 30.345 29.700 -0.026 0.000 0.967 48 E HN 0.876 nan 8.360 nan 0.000 0.435 49 G N 2.514 111.283 108.800 -0.051 0.000 2.420 49 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.221 49 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.221 49 G C 1.011 175.875 174.900 -0.061 0.000 1.117 49 G CA 0.161 45.229 45.100 -0.052 0.000 0.657 49 G HN 0.480 nan 8.290 nan 0.000 0.512 50 V N 3.091 122.972 119.914 -0.055 0.000 2.233 50 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 50 V C 0.724 176.773 176.094 -0.074 0.000 1.050 50 V CA 3.101 65.367 62.300 -0.057 0.000 1.010 50 V CB -1.278 30.518 31.823 -0.044 0.000 0.637 50 V HN 0.479 nan 8.190 nan 0.000 0.444 51 P HA -0.163 nan 4.420 nan 0.000 0.217 51 P C 1.619 178.836 177.300 -0.138 0.000 1.150 51 P CA 1.318 64.352 63.100 -0.111 0.000 0.832 51 P CB -0.230 31.386 31.700 -0.140 0.000 0.787 52 Q N -0.403 119.317 119.800 -0.134 0.000 2.123 52 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 52 Q C 2.298 178.222 176.000 -0.128 0.000 0.966 52 Q CA 2.050 57.770 55.803 -0.138 0.000 0.845 52 Q CB -1.915 26.749 28.738 -0.123 0.000 0.907 52 Q HN 0.228 nan 8.270 nan 0.000 0.439 53 G N 2.013 110.751 108.800 -0.103 0.000 2.404 53 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 53 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 53 G C 1.608 176.443 174.900 -0.109 0.000 1.174 53 G CA 0.416 45.461 45.100 -0.091 0.000 0.780 53 G HN 0.160 nan 8.290 nan 0.000 0.537 54 K N 1.000 121.336 120.400 -0.106 0.000 2.057 54 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 54 K C 2.893 179.402 176.600 -0.151 0.000 1.049 54 K CA 1.154 57.376 56.287 -0.109 0.000 0.931 54 K CB -0.631 31.814 32.500 -0.091 0.000 0.714 54 K HN 0.265 nan 8.250 nan 0.000 0.440 55 A N 1.827 124.540 122.820 -0.179 0.000 1.883 55 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 55 A C 2.355 179.759 177.584 -0.301 0.000 1.186 55 A CA 1.272 53.165 52.037 -0.239 0.000 0.624 55 A CB -0.705 18.139 19.000 -0.260 0.000 0.822 55 A HN 0.171 nan 8.150 nan 0.000 0.444 56 L N -0.679 120.364 121.223 -0.299 0.000 2.012 56 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 56 L C 2.525 178.973 176.870 -0.704 0.000 1.073 56 L CA 1.936 56.505 54.840 -0.451 0.000 0.748 56 L CB -0.580 41.303 42.059 -0.292 0.000 0.891 56 L HN 0.446 nan 8.230 nan 0.000 0.431 57 D N 0.134 120.307 120.400 -0.378 0.000 2.097 57 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 57 D C 2.295 178.481 176.300 -0.191 0.000 0.989 57 D CA 1.354 55.221 54.000 -0.221 0.000 0.827 57 D CB -0.053 40.697 40.800 -0.083 0.000 0.966 57 D HN 0.179 nan 8.370 nan 0.000 0.456 58 L N 0.014 121.125 121.223 -0.187 0.000 2.046 58 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 58 L C 2.232 179.007 176.870 -0.158 0.000 1.077 58 L CA 1.233 55.990 54.840 -0.137 0.000 0.747 58 L CB -0.499 41.481 42.059 -0.131 0.000 0.896 58 L HN 0.087 nan 8.230 nan 0.000 0.432 59 N N -1.028 117.518 118.700 -0.256 0.000 2.104 59 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 59 N C 1.713 177.166 175.510 -0.096 0.000 1.024 59 N CA 1.425 54.338 53.050 -0.228 0.000 0.853 59 N CB -0.231 38.072 38.487 -0.307 0.000 1.008 59 N HN 0.472 nan 8.380 nan 0.000 0.424 60 H N -0.897 118.127 119.070 -0.076 0.000 2.387 60 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 60 H C 2.281 177.583 175.328 -0.042 0.000 1.090 60 H CA 0.803 56.818 56.048 -0.054 0.000 1.332 60 H CB -0.115 29.620 29.762 -0.045 0.000 1.386 60 H HN 0.327 nan 8.280 nan 0.000 0.516 61 C N 0.763 120.102 119.300 0.064 0.000 2.453 61 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 61 C C 2.639 177.636 174.990 0.011 0.000 1.262 61 C CA 0.669 59.705 59.018 0.030 0.000 1.718 61 C CB -0.788 26.959 27.740 0.011 0.000 2.031 61 C HN 0.498 nan 8.230 nan 0.000 0.480 62 M N 1.276 120.869 119.600 -0.012 0.000 2.108 62 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 62 M C 2.461 178.757 176.300 -0.006 0.000 1.066 62 M CA 2.095 57.385 55.300 -0.018 0.000 1.107 62 M CB -1.899 30.674 32.600 -0.046 0.000 1.356 62 M HN 0.534 nan 8.290 nan 0.000 0.406 63 A N -0.290 122.532 122.820 0.003 0.000 1.978 63 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 63 A C 2.239 179.828 177.584 0.008 0.000 1.170 63 A CA 1.422 53.465 52.037 0.008 0.000 0.636 63 A CB -0.735 18.280 19.000 0.024 0.000 0.810 63 A HN 0.431 nan 8.150 nan 0.000 0.448 64 L N 0.129 121.360 121.223 0.013 0.000 2.127 64 L HA 0.100 4.440 4.340 -0.000 0.000 0.203 64 L C 2.100 178.974 176.870 0.006 0.000 1.080 64 L CA 1.815 56.660 54.840 0.008 0.000 0.768 64 L CB -0.382 41.684 42.059 0.012 0.000 0.924 64 L HN 0.553 nan 8.230 nan 0.000 0.444 65 I N -3.691 116.883 120.570 0.007 0.000 3.428 65 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 65 I C 1.401 177.521 176.117 0.005 0.000 1.287 65 I CA 0.699 62.002 61.300 0.006 0.000 1.396 65 I CB -0.456 37.548 38.000 0.008 0.000 1.062 65 I HN 0.340 nan 8.210 nan 0.000 0.471 66 G N 1.300 110.102 108.800 0.003 0.000 2.163 66 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.213 66 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.213 66 G C 0.315 175.217 174.900 0.004 0.000 0.991 66 G CA 0.186 45.288 45.100 0.003 0.000 0.653 66 G HN 0.598 nan 8.290 nan 0.000 0.518 67 S N 1.089 116.790 115.700 0.002 0.000 2.537 67 S HA 0.642 5.112 4.470 -0.000 0.000 0.275 67 S C -0.462 174.136 174.600 -0.004 0.000 1.272 67 S CA -0.582 57.619 58.200 0.002 0.000 1.050 67 S CB 1.584 64.784 63.200 0.001 0.000 0.961 67 S HN 0.149 nan 8.310 nan 0.000 0.496 68 P HA 0.224 nan 4.420 nan 0.000 0.255 68 P C 0.041 177.338 177.300 -0.006 0.000 1.248 68 P CA -0.046 63.055 63.100 0.001 0.000 0.807 68 P CB -0.218 31.490 31.700 0.014 0.000 1.150 69 A N 1.056 123.870 122.820 -0.010 0.000 2.477 69 A HA 0.207 4.527 4.320 -0.000 0.000 0.246 69 A C 0.159 177.694 177.584 -0.082 0.000 1.078 69 A CA 0.194 52.222 52.037 -0.015 0.000 0.770 69 A CB -0.074 18.924 19.000 -0.003 0.000 1.011 69 A HN 0.063 nan 8.150 nan 0.000 0.494 70 K N 1.447 121.781 120.400 -0.110 0.000 2.206 70 K HA 0.555 4.875 4.320 -0.000 0.000 0.264 70 K C -1.240 175.062 176.600 -0.497 0.000 0.967 70 K CA -0.153 55.935 56.287 -0.332 0.000 0.844 70 K CB 1.538 33.860 32.500 -0.297 0.000 1.099 70 K HN 0.557 nan 8.250 nan 0.000 0.441 71 I N 3.275 123.446 120.570 -0.666 0.000 2.412 71 I HA 0.404 4.574 4.170 -0.000 0.000 0.296 71 I C -0.785 174.736 176.117 -0.994 0.000 0.987 71 I CA -0.287 60.657 61.300 -0.592 0.000 1.180 71 I CB 0.791 38.591 38.000 -0.334 0.000 1.340 71 I HN 0.401 nan 8.210 nan 0.000 0.455 72 F N 2.632 122.298 119.950 -0.474 0.000 2.563 72 F HA 0.763 5.290 4.527 -0.000 0.000 0.316 72 F C 0.584 176.118 175.800 -0.443 0.000 1.076 72 F CA -0.831 56.848 58.000 -0.536 0.000 0.921 72 F CB 2.185 40.657 39.000 -0.881 0.000 1.209 72 F HN 0.439 nan 8.300 nan 0.000 0.462 73 G N 1.277 109.947 108.800 -0.218 0.000 2.470 73 G HA2 0.642 4.602 3.960 -0.000 0.000 0.320 73 G HA3 0.642 4.602 3.960 -0.000 0.000 0.320 73 G C -1.693 172.996 174.900 -0.352 0.000 1.245 73 G CA -0.361 44.574 45.100 -0.275 0.000 0.935 73 G HN 0.489 nan 8.290 nan 0.000 0.476 74 E N 0.333 120.241 120.200 -0.486 0.000 2.356 74 E HA 0.353 4.703 4.350 -0.000 0.000 0.275 74 E C 0.144 176.558 176.600 -0.310 0.000 0.904 74 E CA -0.751 55.356 56.400 -0.489 0.000 0.757 74 E CB 1.690 30.942 29.700 -0.746 0.000 1.232 74 E HN 0.351 nan 8.360 nan 0.000 0.442 75 N N 1.245 119.840 118.700 -0.176 0.000 2.197 75 N HA 0.039 4.779 4.740 -0.000 0.000 0.201 75 N C -0.619 174.803 175.510 -0.147 0.000 1.148 75 N CA 0.049 53.016 53.050 -0.138 0.000 0.883 75 N CB 0.457 38.890 38.487 -0.090 0.000 1.012 75 N HN 0.395 nan 8.380 nan 0.000 0.507 76 N N 0.478 119.165 118.700 -0.021 0.000 2.437 76 N HA 0.068 4.808 4.740 -0.000 0.000 0.259 76 N C -0.126 175.480 175.510 0.160 0.000 0.983 76 N CA -0.304 52.784 53.050 0.063 0.000 0.937 76 N CB 0.582 39.178 38.487 0.182 0.000 1.122 76 N HN -0.094 nan 8.380 nan 0.000 0.499 77 Y N 2.103 122.453 120.300 0.084 0.000 2.632 77 Y HA -0.022 4.528 4.550 -0.000 0.000 0.301 77 Y C 1.600 177.108 175.900 -0.653 0.000 1.172 77 Y CA 0.481 58.460 58.100 -0.202 0.000 1.328 77 Y CB 0.045 38.415 38.460 -0.150 0.000 1.016 77 Y HN 0.679 nan 8.280 nan 0.000 0.529 78 E N -1.353 118.535 120.200 -0.519 0.000 2.274 78 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 78 E C 0.733 177.083 176.600 -0.417 0.000 0.996 78 E CA 0.685 56.624 56.400 -0.769 0.000 0.840 78 E CB -0.168 29.214 29.700 -0.530 0.000 0.772 78 E HN 0.583 nan 8.360 nan 0.000 0.491 79 Y N -0.187 120.088 120.300 -0.041 0.000 2.578 79 Y HA -0.059 4.491 4.550 -0.000 0.000 0.297 79 Y C 1.628 177.592 175.900 0.105 0.000 1.176 79 Y CA -0.093 58.058 58.100 0.086 0.000 1.315 79 Y CB 0.233 38.834 38.460 0.234 0.000 1.031 79 Y HN 0.074 nan 8.280 nan 0.000 0.524 80 L N 0.030 121.277 121.223 0.040 0.000 2.313 80 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 80 L C 0.876 177.714 176.870 -0.054 0.000 1.119 80 L CA 1.030 55.813 54.840 -0.095 0.000 0.809 80 L CB -0.688 41.255 42.059 -0.193 0.000 0.933 80 L HN 0.190 nan 8.230 nan 0.000 0.449 81 Q N 0.662 120.425 119.800 -0.062 0.000 2.304 81 Q HA -0.069 4.271 4.340 -0.000 0.000 0.301 81 Q C 0.349 176.316 176.000 -0.055 0.000 1.063 81 Q CA 0.461 56.246 55.803 -0.029 0.000 0.947 81 Q CB 0.094 28.808 28.738 -0.039 0.000 1.201 81 Q HN 0.273 nan 8.270 nan 0.000 0.389 82 N N -0.010 118.679 118.700 -0.017 0.000 2.782 82 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 82 N C -1.156 174.352 175.510 -0.003 0.000 1.101 82 N CA 0.911 53.956 53.050 -0.009 0.000 0.764 82 N CB -1.307 37.169 38.487 -0.019 0.000 1.122 82 N HN 0.375 nan 8.380 nan 0.000 0.561 83 S N 0.859 116.557 115.700 -0.003 0.000 2.510 83 S HA 0.072 4.542 4.470 -0.000 0.000 0.279 83 S C 1.196 175.839 174.600 0.072 0.000 1.284 83 S CA -0.493 57.722 58.200 0.026 0.000 1.059 83 S CB 1.082 64.297 63.200 0.025 0.000 0.901 83 S HN 0.092 nan 8.310 nan 0.000 0.491 84 D N 1.626 122.094 120.400 0.114 0.000 2.137 84 D HA -0.003 4.637 4.640 -0.000 0.000 0.202 84 D C 0.301 176.700 176.300 0.165 0.000 0.970 84 D CA 1.127 55.239 54.000 0.187 0.000 0.837 84 D CB 0.269 41.208 40.800 0.231 0.000 0.981 84 D HN 0.256 nan 8.370 nan 0.000 0.475 85 V N 1.319 121.307 119.914 0.123 0.000 2.656 85 V HA 0.307 4.427 4.120 -0.000 0.000 0.307 85 V C -0.195 175.917 176.094 0.029 0.000 1.051 85 V CA -0.759 61.575 62.300 0.056 0.000 0.893 85 V CB 2.815 34.710 31.823 0.119 0.000 0.999 85 V HN -0.237 nan 8.190 nan 0.000 0.426 86 V N 5.707 125.589 119.914 -0.054 0.000 2.495 86 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 86 V C -0.359 175.658 176.094 -0.128 0.000 1.031 86 V CA -0.457 61.812 62.300 -0.052 0.000 0.871 86 V CB 1.920 33.708 31.823 -0.058 0.000 0.988 86 V HN 0.670 nan 8.190 nan 0.000 0.432 87 I N 5.352 125.886 120.570 -0.060 0.000 2.378 87 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 87 I C -0.954 175.120 176.117 -0.070 0.000 0.992 87 I CA -0.581 60.666 61.300 -0.089 0.000 1.154 87 I CB 1.961 39.948 38.000 -0.023 0.000 1.315 87 I HN 0.419 nan 8.210 nan 0.000 0.448 88 I N 5.481 125.968 120.570 -0.139 0.000 2.306 88 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 88 I C 0.948 177.034 176.117 -0.051 0.000 1.036 88 I CA 0.201 61.444 61.300 -0.094 0.000 1.221 88 I CB 1.216 39.114 38.000 -0.171 0.000 1.385 88 I HN 0.600 nan 8.210 nan 0.000 0.472 89 T N 1.965 116.520 114.554 0.002 0.000 3.252 89 T HA 0.531 4.881 4.350 -0.000 0.000 0.286 89 T C 0.434 175.152 174.700 0.030 0.000 1.013 89 T CA -0.445 61.661 62.100 0.011 0.000 0.914 89 T CB 0.210 69.088 68.868 0.017 0.000 1.131 89 T HN 0.446 nan 8.240 nan 0.000 0.529 90 A N 0.723 123.570 122.820 0.046 0.000 2.347 90 A HA 0.792 5.112 4.320 -0.000 0.000 0.287 90 A C 0.741 178.355 177.584 0.049 0.000 1.199 90 A CA 0.056 52.130 52.037 0.063 0.000 0.851 90 A CB -0.348 18.708 19.000 0.092 0.000 1.118 90 A HN 1.089 nan 8.150 nan 0.000 0.525 91 G N 0.304 109.128 108.800 0.040 0.000 2.340 91 G HA2 0.459 4.419 3.960 -0.000 0.000 0.298 91 G HA3 0.459 4.419 3.960 -0.000 0.000 0.298 91 G C -1.388 173.526 174.900 0.023 0.000 1.498 91 G CA -0.541 44.578 45.100 0.033 0.000 0.847 91 G HN 0.935 nan 8.290 nan 0.000 0.594 92 V N 2.568 122.494 119.914 0.020 0.000 2.498 92 V HA 0.536 4.656 4.120 -0.000 0.000 0.279 92 V C -1.532 174.570 176.094 0.014 0.000 1.048 92 V CA -0.936 61.372 62.300 0.013 0.000 0.967 92 V CB 1.358 33.188 31.823 0.011 0.000 0.988 92 V HN 0.666 nan 8.190 nan 0.000 0.473 93 P HA 0.369 nan 4.420 nan 0.000 0.282 93 P C -0.493 176.818 177.300 0.018 0.000 1.259 93 P CA -0.961 62.150 63.100 0.018 0.000 0.826 93 P CB 0.956 32.666 31.700 0.016 0.000 1.064 94 R N 1.163 121.677 120.500 0.023 0.000 2.698 94 R HA 0.113 4.453 4.340 -0.000 0.000 0.266 94 R C 0.344 176.658 176.300 0.023 0.000 1.026 94 R CA 0.760 56.873 56.100 0.021 0.000 1.102 94 R CB 0.200 30.515 30.300 0.025 0.000 0.978 94 R HN 0.422 nan 8.270 nan 0.000 0.436 95 K N 3.470 123.882 120.400 0.019 0.000 2.352 95 K HA 0.441 4.760 4.320 -0.000 0.000 0.240 95 K C -2.511 174.102 176.600 0.021 0.000 1.017 95 K CA -2.080 54.219 56.287 0.020 0.000 0.851 95 K CB 1.569 34.077 32.500 0.014 0.000 1.261 95 K HN 0.363 nan 8.250 nan 0.000 0.451 96 P HA 0.004 nan 4.420 nan 0.000 0.266 96 P C -0.819 176.492 177.300 0.018 0.000 1.195 96 P CA 0.396 63.509 63.100 0.022 0.000 0.768 96 P CB 0.273 31.984 31.700 0.019 0.000 0.838 97 N N -0.538 118.174 118.700 0.020 0.000 2.829 97 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 97 N C -0.558 174.962 175.510 0.016 0.000 1.090 97 N CA 1.071 54.131 53.050 0.017 0.000 0.781 97 N CB -1.704 36.789 38.487 0.010 0.000 1.124 97 N HN 0.499 nan 8.380 nan 0.000 0.559 98 M N 0.010 119.621 119.600 0.019 0.000 2.436 98 M HA 0.275 4.755 4.480 -0.000 0.000 0.331 98 M C 0.796 177.106 176.300 0.016 0.000 1.135 98 M CA -0.326 54.982 55.300 0.014 0.000 0.987 98 M CB 2.281 34.888 32.600 0.011 0.000 1.687 98 M HN 0.034 nan 8.290 nan 0.000 0.445 99 T N 0.314 114.872 114.554 0.007 0.000 2.874 99 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 99 T C 1.138 175.829 174.700 -0.015 0.000 0.994 99 T CA -0.156 61.942 62.100 -0.004 0.000 1.015 99 T CB 0.921 69.783 68.868 -0.009 0.000 1.028 99 T HN 0.737 nan 8.240 nan 0.000 0.523 100 R N 0.960 121.440 120.500 -0.035 0.000 2.096 100 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 100 R C 2.812 179.097 176.300 -0.025 0.000 1.127 100 R CA 1.541 57.622 56.100 -0.030 0.000 0.968 100 R CB -0.523 29.745 30.300 -0.052 0.000 0.861 100 R HN 0.525 nan 8.270 nan 0.000 0.440 101 S N 0.900 116.579 115.700 -0.034 0.000 2.402 101 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 101 S C 1.107 175.691 174.600 -0.027 0.000 1.030 101 S CA 1.440 59.620 58.200 -0.034 0.000 1.003 101 S CB -0.267 62.911 63.200 -0.038 0.000 0.813 101 S HN 0.300 nan 8.310 nan 0.000 0.477 102 D N 1.157 121.546 120.400 -0.019 0.000 2.265 102 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 102 D C 1.389 177.680 176.300 -0.015 0.000 0.977 102 D CA 0.711 54.702 54.000 -0.015 0.000 0.871 102 D CB -0.182 40.614 40.800 -0.008 0.000 0.925 102 D HN 0.388 nan 8.370 nan 0.000 0.485 103 L N 0.097 121.311 121.223 -0.013 0.000 2.558 103 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 103 L C 2.080 178.939 176.870 -0.018 0.000 1.128 103 L CA -0.202 54.633 54.840 -0.010 0.000 0.868 103 L CB -0.044 42.015 42.059 -0.001 0.000 1.006 103 L HN -0.008 nan 8.230 nan 0.000 0.454 104 L N 0.065 121.270 121.223 -0.030 0.000 1.978 104 L HA -0.288 4.052 4.340 -0.000 0.000 0.218 104 L C 2.424 179.257 176.870 -0.062 0.000 1.075 104 L CA 2.435 57.245 54.840 -0.050 0.000 0.767 104 L CB -0.609 41.413 42.059 -0.062 0.000 0.890 104 L HN 0.202 nan 8.230 nan 0.000 0.434 105 T N -0.788 113.735 114.554 -0.052 0.000 2.777 105 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 105 T C 1.925 176.606 174.700 -0.032 0.000 1.040 105 T CA 1.738 63.807 62.100 -0.053 0.000 1.141 105 T CB -0.725 68.119 68.868 -0.041 0.000 0.868 105 T HN 0.433 nan 8.240 nan 0.000 0.444 106 V N 1.523 121.427 119.914 -0.017 0.000 2.343 106 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 106 V C 1.940 178.039 176.094 0.008 0.000 1.051 106 V CA 1.754 64.053 62.300 -0.002 0.000 1.036 106 V CB -0.762 31.063 31.823 0.003 0.000 0.654 106 V HN 0.286 nan 8.190 nan 0.000 0.451 107 N N 0.995 119.698 118.700 0.005 0.000 2.395 107 N HA 0.219 4.959 4.740 -0.000 0.000 0.175 107 N C 1.875 177.408 175.510 0.039 0.000 1.029 107 N CA 1.409 54.473 53.050 0.024 0.000 0.897 107 N CB -0.216 38.284 38.487 0.022 0.000 0.991 107 N HN 0.610 nan 8.380 nan 0.000 0.441 108 A N 1.197 124.010 122.820 -0.011 0.000 1.972 108 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 108 A C 2.189 179.829 177.584 0.094 0.000 1.169 108 A CA 1.437 53.441 52.037 -0.055 0.000 0.635 108 A CB -0.329 18.487 19.000 -0.306 0.000 0.810 108 A HN 0.253 nan 8.150 nan 0.000 0.446 109 K N -0.311 120.121 120.400 0.054 0.000 2.062 109 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 109 K C 1.766 178.421 176.600 0.092 0.000 1.051 109 K CA 1.220 57.557 56.287 0.082 0.000 0.941 109 K CB -0.282 32.241 32.500 0.038 0.000 0.719 109 K HN 0.482 nan 8.250 nan 0.000 0.440 110 I N 0.533 121.149 120.570 0.077 0.000 2.142 110 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 110 I C 2.147 178.313 176.117 0.082 0.000 1.078 110 I CA 1.022 62.366 61.300 0.072 0.000 1.343 110 I CB -0.249 37.790 38.000 0.065 0.000 1.046 110 I HN -0.019 nan 8.210 nan 0.000 0.405 111 V N 1.203 121.191 119.914 0.124 0.000 2.392 111 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 111 V C 2.604 178.730 176.094 0.053 0.000 1.059 111 V CA 2.167 64.557 62.300 0.150 0.000 1.051 111 V CB -1.533 30.429 31.823 0.231 0.000 0.658 111 V HN 0.610 nan 8.190 nan 0.000 0.455 112 G N -0.275 108.587 108.800 0.104 0.000 2.491 112 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 112 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 112 G C 1.836 176.644 174.900 -0.153 0.000 1.180 112 G CA 1.371 46.419 45.100 -0.086 0.000 0.774 112 G HN 0.530 nan 8.290 nan 0.000 0.562 113 S N -0.006 115.653 115.700 -0.069 0.000 2.353 113 S HA -0.136 4.333 4.470 -0.000 0.000 0.222 113 S C 2.518 177.008 174.600 -0.183 0.000 1.035 113 S CA 1.301 59.443 58.200 -0.097 0.000 1.025 113 S CB -0.518 62.666 63.200 -0.027 0.000 0.902 113 S HN 0.179 nan 8.310 nan 0.000 0.440 114 V N 2.286 122.110 119.914 -0.150 0.000 2.282 114 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 114 V C 2.678 178.617 176.094 -0.257 0.000 1.057 114 V CA 1.840 64.021 62.300 -0.198 0.000 1.032 114 V CB -1.325 30.490 31.823 -0.014 0.000 0.645 114 V HN 0.563 nan 8.190 nan 0.000 0.447 115 A N -0.599 121.996 122.820 -0.375 0.000 1.908 115 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 115 A C 2.182 179.414 177.584 -0.588 0.000 1.181 115 A CA 2.046 53.573 52.037 -0.851 0.000 0.627 115 A CB -0.504 17.860 19.000 -1.060 0.000 0.818 115 A HN 0.645 nan 8.150 nan 0.000 0.445 116 E N -0.230 119.721 120.200 -0.414 0.000 2.077 116 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 116 E C 1.799 178.218 176.600 -0.301 0.000 0.989 116 E CA 1.061 57.266 56.400 -0.325 0.000 0.800 116 E CB -0.188 29.366 29.700 -0.243 0.000 0.746 116 E HN 0.565 nan 8.360 nan 0.000 0.452 117 N N 0.417 118.938 118.700 -0.299 0.000 2.142 117 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 117 N C 1.992 177.402 175.510 -0.167 0.000 1.023 117 N CA 0.898 53.804 53.050 -0.239 0.000 0.852 117 N CB -0.094 38.105 38.487 -0.480 0.000 0.998 117 N HN 0.017 nan 8.380 nan 0.000 0.424 118 V N 0.950 120.740 119.914 -0.206 0.000 2.307 118 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 118 V C 2.500 178.523 176.094 -0.119 0.000 1.045 118 V CA 2.019 64.262 62.300 -0.095 0.000 1.024 118 V CB -1.214 30.645 31.823 0.059 0.000 0.651 118 V HN 0.319 nan 8.190 nan 0.000 0.449 119 G N -0.640 108.029 108.800 -0.218 0.000 2.432 119 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 119 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 119 G C 1.659 176.430 174.900 -0.215 0.000 1.135 119 G CA 1.127 46.101 45.100 -0.209 0.000 0.767 119 G HN 0.495 nan 8.290 nan 0.000 0.550 120 K N -1.038 119.181 120.400 -0.302 0.000 2.007 120 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 120 K C 2.096 178.427 176.600 -0.448 0.000 1.047 120 K CA 0.950 56.965 56.287 -0.454 0.000 0.937 120 K CB -0.130 31.940 32.500 -0.715 0.000 0.718 120 K HN 0.379 nan 8.250 nan 0.000 0.438 121 Y N -0.671 119.572 120.300 -0.096 0.000 2.436 121 Y HA 0.080 4.630 4.550 -0.000 0.000 0.288 121 Y C 1.063 176.921 175.900 -0.069 0.000 1.112 121 Y CA -0.190 57.863 58.100 -0.078 0.000 1.220 121 Y CB 0.422 38.836 38.460 -0.077 0.000 1.073 121 Y HN 0.209 nan 8.280 nan 0.000 0.552 122 C N -1.070 118.268 119.300 0.064 0.000 3.495 122 C HA 0.438 4.898 4.460 -0.000 0.000 0.201 122 C C -1.618 173.378 174.990 0.010 0.000 1.408 122 C CA -2.249 56.788 59.018 0.032 0.000 1.367 122 C CB 0.203 27.961 27.740 0.030 0.000 1.845 122 C HN 0.124 nan 8.230 nan 0.000 0.500 123 P HA -0.134 nan 4.420 nan 0.000 0.220 123 P C 0.683 177.991 177.300 0.014 0.000 1.148 123 P CA 1.553 64.642 63.100 -0.018 0.000 0.803 123 P CB 0.092 31.769 31.700 -0.038 0.000 0.782 124 N N -0.464 118.254 118.700 0.030 0.000 2.336 124 N HA 0.188 4.928 4.740 -0.000 0.000 0.189 124 N C 0.621 176.182 175.510 0.084 0.000 1.113 124 N CA -0.265 52.820 53.050 0.058 0.000 0.858 124 N CB -0.038 38.484 38.487 0.058 0.000 0.970 124 N HN 0.133 nan 8.380 nan 0.000 0.471 125 A N 0.621 123.477 122.820 0.061 0.000 2.351 125 A HA 0.268 4.588 4.320 -0.000 0.000 0.257 125 A C -0.537 177.070 177.584 0.038 0.000 1.087 125 A CA -0.321 51.748 52.037 0.053 0.000 0.798 125 A CB 0.054 19.066 19.000 0.020 0.000 1.033 125 A HN 0.254 nan 8.150 nan 0.000 0.488 126 F N 2.652 122.442 119.950 -0.268 0.000 2.424 126 F HA 0.480 5.007 4.527 -0.000 0.000 0.356 126 F C -0.186 175.429 175.800 -0.309 0.000 1.110 126 F CA -0.478 57.259 58.000 -0.438 0.000 1.161 126 F CB 0.794 39.064 39.000 -1.216 0.000 1.115 126 F HN 0.258 nan 8.300 nan 0.000 0.507 127 V N 8.109 127.580 119.914 -0.739 0.000 2.435 127 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 127 V C 0.015 175.589 176.094 -0.866 0.000 1.030 127 V CA -0.738 61.156 62.300 -0.676 0.000 0.881 127 V CB 1.498 32.949 31.823 -0.619 0.000 0.983 127 V HN 0.558 nan 8.190 nan 0.000 0.445 128 I N 4.380 124.570 120.570 -0.632 0.000 2.382 128 I HA 0.347 4.517 4.170 -0.000 0.000 0.285 128 I C -0.147 175.736 176.117 -0.389 0.000 1.007 128 I CA -0.104 60.911 61.300 -0.475 0.000 1.142 128 I CB 1.426 39.247 38.000 -0.299 0.000 1.289 128 I HN 0.652 nan 8.210 nan 0.000 0.453 129 C N 7.244 126.309 119.300 -0.390 0.000 2.330 129 C HA 0.518 4.978 4.460 -0.000 0.000 0.344 129 C C 1.354 176.221 174.990 -0.204 0.000 1.273 129 C CA -0.252 58.566 59.018 -0.334 0.000 1.879 129 C CB -0.264 27.238 27.740 -0.396 0.000 2.376 129 C HN 0.866 nan 8.230 nan 0.000 0.534 130 I N 2.832 123.316 120.570 -0.144 0.000 4.032 130 I HA 0.043 4.213 4.170 -0.000 0.000 0.313 130 I C 1.183 177.266 176.117 -0.056 0.000 1.272 130 I CA 0.306 61.549 61.300 -0.096 0.000 1.307 130 I CB -0.309 37.653 38.000 -0.064 0.000 1.155 130 I HN 0.607 nan 8.210 nan 0.000 0.431 131 T N 2.979 117.508 114.554 -0.043 0.000 2.866 131 T HA -0.028 4.322 4.350 -0.000 0.000 0.293 131 T C 0.096 174.801 174.700 0.009 0.000 1.005 131 T CA 0.483 62.580 62.100 -0.005 0.000 1.162 131 T CB -0.273 68.600 68.868 0.008 0.000 0.968 131 T HN 0.228 nan 8.240 nan 0.000 0.530 132 N N 3.844 122.562 118.700 0.028 0.000 2.515 132 N HA 0.282 5.022 4.740 -0.000 0.000 0.279 132 N C -2.474 173.049 175.510 0.021 0.000 1.164 132 N CA -1.721 51.353 53.050 0.040 0.000 0.982 132 N CB 0.734 39.253 38.487 0.054 0.000 1.170 132 N HN 0.363 nan 8.380 nan 0.000 0.474 133 P HA -0.064 nan 4.420 nan 0.000 0.270 133 P C 0.721 178.040 177.300 0.031 0.000 1.242 133 P CA -0.072 63.038 63.100 0.018 0.000 0.768 133 P CB 0.720 32.415 31.700 -0.010 0.000 0.820 134 L N 4.338 125.603 121.223 0.069 0.000 1.978 134 L HA -0.205 4.135 4.340 -0.000 0.000 0.218 134 L C 1.392 178.264 176.870 0.003 0.000 1.075 134 L CA 2.337 57.198 54.840 0.034 0.000 0.767 134 L CB -1.019 41.066 42.059 0.043 0.000 0.890 134 L HN 0.340 nan 8.230 nan 0.000 0.434 135 D N -0.197 120.226 120.400 0.038 0.000 2.144 135 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 135 D C 2.065 178.402 176.300 0.062 0.000 0.984 135 D CA 1.432 55.467 54.000 0.059 0.000 0.834 135 D CB 0.218 41.063 40.800 0.075 0.000 0.955 135 D HN 0.513 nan 8.370 nan 0.000 0.465 136 A N 1.088 123.929 122.820 0.036 0.000 1.929 136 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 136 A C 2.189 179.836 177.584 0.104 0.000 1.176 136 A CA 0.887 52.953 52.037 0.049 0.000 0.628 136 A CB -0.251 18.739 19.000 -0.015 0.000 0.816 136 A HN 0.039 nan 8.150 nan 0.000 0.444 137 M N -0.644 118.988 119.600 0.053 0.000 2.159 137 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 137 M C 2.200 178.528 176.300 0.046 0.000 1.063 137 M CA 1.282 56.630 55.300 0.080 0.000 1.110 137 M CB -1.306 31.319 32.600 0.041 0.000 1.374 137 M HN 0.311 nan 8.290 nan 0.000 0.411 138 V N -0.789 119.045 119.914 -0.134 0.000 2.488 138 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 138 V C 2.234 177.963 176.094 -0.609 0.000 1.046 138 V CA 1.213 63.259 62.300 -0.423 0.000 1.053 138 V CB -0.557 30.885 31.823 -0.634 0.000 0.679 138 V HN 0.426 nan 8.190 nan 0.000 0.458 139 Y N -0.255 119.742 120.300 -0.504 0.000 2.097 139 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 139 Y C 2.402 178.349 175.900 0.078 0.000 1.152 139 Y CA 2.694 60.755 58.100 -0.065 0.000 1.136 139 Y CB -0.523 38.061 38.460 0.207 0.000 0.975 139 Y HN 0.431 nan 8.280 nan 0.000 0.498 140 Y N -0.296 120.091 120.300 0.145 0.000 2.145 140 Y HA -0.294 4.255 4.550 -0.000 0.000 0.286 140 Y C 2.323 178.197 175.900 -0.044 0.000 1.145 140 Y CA 1.641 59.782 58.100 0.068 0.000 1.148 140 Y CB -1.248 37.265 38.460 0.089 0.000 0.981 140 Y HN 0.311 nan 8.280 nan 0.000 0.507 141 F N 1.146 120.999 119.950 -0.163 0.000 2.120 141 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 141 F C 2.524 178.147 175.800 -0.295 0.000 1.095 141 F CA 2.467 60.309 58.000 -0.262 0.000 1.249 141 F CB -0.523 38.344 39.000 -0.222 0.000 0.995 141 F HN 0.038 nan 8.300 nan 0.000 0.480 142 K N 0.364 120.752 120.400 -0.020 0.000 2.026 142 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 142 K C 2.240 178.681 176.600 -0.264 0.000 1.048 142 K CA 1.869 58.106 56.287 -0.084 0.000 0.929 142 K CB -0.483 32.001 32.500 -0.028 0.000 0.713 142 K HN 0.472 nan 8.250 nan 0.000 0.439 143 E N 0.545 120.541 120.200 -0.340 0.000 2.058 143 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 143 E C 1.748 178.137 176.600 -0.352 0.000 0.997 143 E CA 1.521 57.722 56.400 -0.331 0.000 0.801 143 E CB 0.161 29.690 29.700 -0.285 0.000 0.746 143 E HN 0.235 nan 8.360 nan 0.000 0.450 144 K N -0.187 119.912 120.400 -0.502 0.000 2.243 144 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 144 K C 2.308 178.611 176.600 -0.495 0.000 1.051 144 K CA 1.052 57.026 56.287 -0.522 0.000 0.970 144 K CB 0.182 32.266 32.500 -0.693 0.000 0.755 144 K HN 0.158 nan 8.250 nan 0.000 0.465 145 S N -0.595 114.749 115.700 -0.593 0.000 2.470 145 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 145 S C 1.621 176.033 174.600 -0.314 0.000 1.006 145 S CA 0.647 58.515 58.200 -0.552 0.000 0.934 145 S CB 0.095 62.801 63.200 -0.824 0.000 0.778 145 S HN 0.390 nan 8.310 nan 0.000 0.517 146 G N 1.276 109.922 108.800 -0.256 0.000 2.189 146 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 146 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 146 G C 0.084 174.914 174.900 -0.117 0.000 0.975 146 G CA 0.387 45.384 45.100 -0.171 0.000 0.644 146 G HN 0.607 nan 8.290 nan 0.000 0.537 147 I N 2.238 122.752 120.570 -0.094 0.000 2.588 147 I HA 0.222 4.392 4.170 -0.000 0.000 0.283 147 I C -1.416 174.693 176.117 -0.013 0.000 1.119 147 I CA -1.848 59.441 61.300 -0.017 0.000 1.419 147 I CB 0.739 38.780 38.000 0.068 0.000 1.394 147 I HN -0.077 nan 8.210 nan 0.000 0.562 148 P HA 0.043 nan 4.420 nan 0.000 0.269 148 P C 0.266 177.582 177.300 0.026 0.000 1.209 148 P CA -0.187 62.916 63.100 0.004 0.000 0.776 148 P CB 0.802 32.519 31.700 0.030 0.000 0.876 149 A N 3.524 126.339 122.820 -0.008 0.000 1.927 149 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 149 A C 1.776 179.426 177.584 0.110 0.000 1.185 149 A CA 2.107 54.151 52.037 0.012 0.000 0.639 149 A CB -1.365 17.635 19.000 -0.001 0.000 0.820 149 A HN 0.762 nan 8.150 nan 0.000 0.451 150 N N -1.365 117.407 118.700 0.120 0.000 2.512 150 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 150 N C 0.598 176.265 175.510 0.263 0.000 1.073 150 N CA 0.956 54.107 53.050 0.168 0.000 0.911 150 N CB -0.079 38.486 38.487 0.131 0.000 0.964 150 N HN 0.270 nan 8.380 nan 0.000 0.447 151 K N 0.570 121.108 120.400 0.229 0.000 2.358 151 K HA 0.267 4.587 4.320 -0.000 0.000 0.200 151 K C -0.202 176.433 176.600 0.058 0.000 1.030 151 K CA -0.102 56.361 56.287 0.293 0.000 1.097 151 K CB 1.297 33.915 32.500 0.196 0.000 0.862 151 K HN 0.064 nan 8.250 nan 0.000 0.534 152 V N 1.177 121.118 119.914 0.044 0.000 2.735 152 V HA 0.557 4.676 4.120 -0.000 0.000 0.310 152 V C 0.015 176.140 176.094 0.051 0.000 1.061 152 V CA -1.245 61.003 62.300 -0.086 0.000 0.913 152 V CB 1.829 33.692 31.823 0.067 0.000 1.005 152 V HN 0.351 nan 8.190 nan 0.000 0.428 153 C N 1.048 120.268 119.300 -0.133 0.000 3.312 153 C HA 0.941 5.401 4.460 -0.000 0.000 0.332 153 C C 0.138 175.054 174.990 -0.124 0.000 1.340 153 C CA -0.246 58.799 59.018 0.044 0.000 1.265 153 C CB 1.252 29.049 27.740 0.095 0.000 1.563 153 C HN 1.327 nan 8.230 nan 0.000 0.471 154 G N 1.668 110.448 108.800 -0.032 0.000 2.356 154 G HA2 0.574 4.534 3.960 -0.000 0.000 0.322 154 G HA3 0.574 4.534 3.960 -0.000 0.000 0.322 154 G C -0.450 174.398 174.900 -0.087 0.000 1.125 154 G CA -0.477 44.558 45.100 -0.108 0.000 0.885 154 G HN 0.985 nan 8.290 nan 0.000 0.467 155 M N 2.906 122.428 119.600 -0.129 0.000 2.194 155 M HA 0.276 4.756 4.480 -0.000 0.000 0.347 155 M C 0.642 176.806 176.300 -0.227 0.000 1.439 155 M CA 0.058 55.283 55.300 -0.125 0.000 1.131 155 M CB 0.513 33.048 32.600 -0.107 0.000 1.733 155 M HN 0.685 nan 8.290 nan 0.000 0.467 156 S N 3.236 118.810 115.700 -0.210 0.000 4.736 156 S HA 0.202 4.672 4.470 -0.000 0.000 0.170 156 S C 1.515 176.038 174.600 -0.128 0.000 1.074 156 S CA 0.287 58.268 58.200 -0.365 0.000 1.250 156 S CB -0.583 62.438 63.200 -0.299 0.000 1.772 156 S HN 0.611 nan 8.310 nan 0.000 0.633 157 G N 2.039 110.822 108.800 -0.028 0.000 2.450 157 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 157 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 157 G C 1.351 176.274 174.900 0.040 0.000 1.130 157 G CA 1.398 46.515 45.100 0.028 0.000 0.760 157 G HN 0.503 nan 8.290 nan 0.000 0.557 158 V N 0.606 120.535 119.914 0.026 0.000 2.343 158 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 158 V C 2.640 178.761 176.094 0.045 0.000 1.051 158 V CA 1.677 64.002 62.300 0.040 0.000 1.036 158 V CB -0.463 31.382 31.823 0.036 0.000 0.654 158 V HN 0.386 nan 8.190 nan 0.000 0.451 159 L N 0.397 121.636 121.223 0.027 0.000 2.027 159 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 159 L C 2.133 179.051 176.870 0.081 0.000 1.074 159 L CA 2.063 56.930 54.840 0.045 0.000 0.745 159 L CB -0.896 41.178 42.059 0.025 0.000 0.898 159 L HN 0.276 nan 8.230 nan 0.000 0.433 160 D N -0.654 119.801 120.400 0.092 0.000 2.117 160 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 160 D C 2.238 178.613 176.300 0.125 0.000 0.987 160 D CA 1.590 55.652 54.000 0.104 0.000 0.829 160 D CB -0.189 40.668 40.800 0.096 0.000 0.961 160 D HN 0.366 nan 8.370 nan 0.000 0.460 161 S N 0.810 116.586 115.700 0.127 0.000 2.370 161 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 161 S C 2.141 176.847 174.600 0.176 0.000 1.033 161 S CA 1.191 59.504 58.200 0.188 0.000 1.011 161 S CB -0.246 63.038 63.200 0.141 0.000 0.852 161 S HN 0.388 nan 8.310 nan 0.000 0.457 162 A N 1.808 124.696 122.820 0.113 0.000 1.930 162 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 162 A C 2.177 179.813 177.584 0.088 0.000 1.175 162 A CA 1.219 53.305 52.037 0.080 0.000 0.627 162 A CB -0.417 18.618 19.000 0.058 0.000 0.815 162 A HN 0.413 nan 8.150 nan 0.000 0.443 163 R N -1.955 118.614 120.500 0.115 0.000 2.066 163 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 163 R C 1.999 178.404 176.300 0.174 0.000 1.131 163 R CA 1.470 57.641 56.100 0.118 0.000 0.955 163 R CB -0.512 29.856 30.300 0.112 0.000 0.851 163 R HN 0.526 nan 8.270 nan 0.000 0.432 164 F N 2.039 122.000 119.950 0.019 0.000 2.069 164 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 164 F C 2.103 177.903 175.800 -0.000 0.000 1.113 164 F CA 1.607 59.614 58.000 0.013 0.000 1.214 164 F CB -0.269 38.742 39.000 0.017 0.000 0.978 164 F HN -0.160 nan 8.300 nan 0.000 0.474 165 R N -0.996 119.479 120.500 -0.042 0.000 2.096 165 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 165 R C 2.506 178.740 176.300 -0.110 0.000 1.127 165 R CA 1.442 57.445 56.100 -0.163 0.000 0.968 165 R CB -1.372 28.880 30.300 -0.079 0.000 0.861 165 R HN 0.457 nan 8.270 nan 0.000 0.440 166 C N 1.311 120.591 119.300 -0.033 0.000 2.429 166 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 166 C C 2.179 177.152 174.990 -0.029 0.000 1.262 166 C CA 0.848 59.852 59.018 -0.023 0.000 1.733 166 C CB -0.925 26.820 27.740 0.008 0.000 2.010 166 C HN 0.456 nan 8.230 nan 0.000 0.483 167 N N 0.739 119.436 118.700 -0.005 0.000 2.171 167 N HA -0.034 4.705 4.740 -0.000 0.000 0.184 167 N C 1.692 177.169 175.510 -0.055 0.000 1.021 167 N CA 0.934 53.989 53.050 0.008 0.000 0.854 167 N CB -0.546 37.996 38.487 0.092 0.000 0.994 167 N HN 0.330 nan 8.380 nan 0.000 0.426 168 L N 1.532 122.662 121.223 -0.155 0.000 1.990 168 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 168 L C 2.534 179.295 176.870 -0.181 0.000 1.072 168 L CA 1.816 56.517 54.840 -0.231 0.000 0.755 168 L CB -1.774 40.038 42.059 -0.412 0.000 0.889 168 L HN 0.262 nan 8.230 nan 0.000 0.432 169 S N -1.023 114.581 115.700 -0.160 0.000 2.423 169 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 169 S C 2.098 176.644 174.600 -0.089 0.000 1.014 169 S CA 0.728 58.849 58.200 -0.132 0.000 0.965 169 S CB -0.303 62.833 63.200 -0.106 0.000 0.785 169 S HN 0.366 nan 8.310 nan 0.000 0.495 170 R N 1.022 121.481 120.500 -0.068 0.000 2.096 170 R HA 0.105 4.445 4.340 -0.000 0.000 0.235 170 R C 2.694 178.969 176.300 -0.042 0.000 1.127 170 R CA 1.293 57.367 56.100 -0.043 0.000 0.968 170 R CB -0.684 29.601 30.300 -0.026 0.000 0.861 170 R HN 0.592 nan 8.270 nan 0.000 0.440 171 A N 0.356 123.142 122.820 -0.056 0.000 2.015 171 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 171 A C 1.798 179.352 177.584 -0.051 0.000 1.163 171 A CA 1.061 53.069 52.037 -0.048 0.000 0.646 171 A CB -0.079 18.887 19.000 -0.057 0.000 0.806 171 A HN 0.215 nan 8.150 nan 0.000 0.448 172 L N -1.758 119.418 121.223 -0.079 0.000 2.766 172 L HA 0.276 4.616 4.340 -0.000 0.000 0.242 172 L C 1.367 178.217 176.870 -0.033 0.000 1.136 172 L CA 0.319 55.117 54.840 -0.070 0.000 0.933 172 L CB 0.024 41.974 42.059 -0.183 0.000 1.241 172 L HN 0.480 nan 8.230 nan 0.000 0.522 173 G N 2.152 110.930 108.800 -0.036 0.000 2.323 173 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.292 173 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.292 173 G C 0.038 174.926 174.900 -0.021 0.000 1.040 173 G CA 0.537 45.624 45.100 -0.021 0.000 0.942 173 G HN 0.300 nan 8.290 nan 0.000 0.506 174 V N -3.849 116.039 119.914 -0.043 0.000 2.960 174 V HA 0.795 4.915 4.120 -0.000 0.000 0.315 174 V C 0.765 176.833 176.094 -0.044 0.000 1.087 174 V CA -1.561 60.716 62.300 -0.038 0.000 0.982 174 V CB 1.763 33.554 31.823 -0.054 0.000 1.039 174 V HN 0.457 nan 8.190 nan 0.000 0.437 175 K N 2.917 123.298 120.400 -0.032 0.000 2.473 175 K HA 0.068 4.388 4.320 -0.000 0.000 0.277 175 K C -1.682 174.891 176.600 -0.045 0.000 1.052 175 K CA -0.339 55.929 56.287 -0.031 0.000 1.114 175 K CB 0.780 33.268 32.500 -0.020 0.000 0.869 175 K HN 0.594 nan 8.250 nan 0.000 0.481 176 P HA -0.192 nan 4.420 nan 0.000 0.216 176 P C 0.823 178.094 177.300 -0.048 0.000 1.150 176 P CA 1.396 64.465 63.100 -0.052 0.000 0.837 176 P CB 0.165 31.842 31.700 -0.038 0.000 0.786 177 S N -1.862 113.819 115.700 -0.032 0.000 2.555 177 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 177 S C 1.458 176.042 174.600 -0.026 0.000 0.978 177 S CA 0.821 59.008 58.200 -0.023 0.000 0.934 177 S CB -0.912 62.281 63.200 -0.012 0.000 0.766 177 S HN 0.056 nan 8.310 nan 0.000 0.533 178 D N 1.400 121.780 120.400 -0.035 0.000 2.317 178 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 178 D C 0.136 176.402 176.300 -0.056 0.000 0.966 178 D CA 0.260 54.239 54.000 -0.034 0.000 0.876 178 D CB 0.063 40.846 40.800 -0.029 0.000 0.927 178 D HN 0.274 nan 8.370 nan 0.000 0.519 179 V N 0.875 120.739 119.914 -0.084 0.000 2.488 179 V HA 0.173 4.292 4.120 -0.000 0.000 0.277 179 V C 0.449 176.495 176.094 -0.080 0.000 1.046 179 V CA -0.394 61.833 62.300 -0.122 0.000 0.986 179 V CB 1.491 33.201 31.823 -0.188 0.000 0.989 179 V HN -0.077 nan 8.190 nan 0.000 0.475 180 S N 4.001 119.662 115.700 -0.065 0.000 2.456 180 S HA 0.834 5.304 4.470 -0.000 0.000 0.316 180 S C -0.383 174.206 174.600 -0.020 0.000 1.089 180 S CA 0.065 58.251 58.200 -0.023 0.000 1.101 180 S CB 0.848 64.050 63.200 0.002 0.000 0.995 180 S HN 1.248 nan 8.310 nan 0.000 0.468 181 A N 4.674 127.509 122.820 0.025 0.000 2.555 181 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 181 A C -0.927 176.789 177.584 0.220 0.000 1.060 181 A CA -0.833 51.270 52.037 0.111 0.000 0.710 181 A CB 0.850 19.808 19.000 -0.071 0.000 1.282 181 A HN 1.165 nan 8.150 nan 0.000 0.399 182 I N -0.639 120.084 120.570 0.255 0.000 2.646 182 I HA 0.902 5.072 4.170 -0.000 0.000 0.299 182 I C -1.124 175.075 176.117 0.138 0.000 1.036 182 I CA -1.214 60.198 61.300 0.187 0.000 1.074 182 I CB 2.254 40.324 38.000 0.117 0.000 1.258 182 I HN 0.247 nan 8.210 nan 0.000 0.430 183 V N 5.845 125.799 119.914 0.067 0.000 2.409 183 V HA 0.580 4.699 4.120 -0.000 0.000 0.291 183 V C 0.305 176.408 176.094 0.014 0.000 1.020 183 V CA -0.524 61.756 62.300 -0.033 0.000 0.848 183 V CB 1.400 33.175 31.823 -0.081 0.000 0.990 183 V HN 0.720 nan 8.190 nan 0.000 0.430 184 V N 2.144 122.073 119.914 0.024 0.000 3.166 184 V HA 1.144 5.264 4.120 -0.000 0.000 0.317 184 V C 0.513 176.651 176.094 0.073 0.000 1.136 184 V CA 0.179 62.521 62.300 0.069 0.000 1.035 184 V CB 1.132 33.014 31.823 0.098 0.000 1.110 184 V HN 1.663 nan 8.190 nan 0.000 0.450 185 G N 0.273 109.120 108.800 0.078 0.000 2.466 185 G HA2 0.302 4.262 3.960 -0.000 0.000 0.218 185 G HA3 0.302 4.262 3.960 -0.000 0.000 0.218 185 G C 0.216 175.048 174.900 -0.112 0.000 1.237 185 G CA -0.030 44.990 45.100 -0.133 0.000 0.954 185 G HN 2.111 nan 8.290 nan 0.000 0.580 186 G N -1.233 107.480 108.800 -0.146 0.000 2.448 186 G HA2 0.529 4.489 3.960 -0.000 0.000 0.285 186 G HA3 0.529 4.489 3.960 -0.000 0.000 0.285 186 G C -0.246 174.641 174.900 -0.022 0.000 1.176 186 G CA 0.379 45.432 45.100 -0.079 0.000 0.852 186 G HN 1.185 nan 8.290 nan 0.000 0.530 187 H N 0.410 119.433 119.070 -0.079 0.000 3.216 187 H HA 0.500 5.056 4.556 -0.000 0.000 0.263 187 H C 0.709 175.979 175.328 -0.097 0.000 1.601 187 H CA 0.753 56.755 56.048 -0.076 0.000 1.509 187 H CB -0.380 29.353 29.762 -0.049 0.000 1.759 187 H HN 0.762 nan 8.280 nan 0.000 0.533 188 G N 2.333 110.929 108.800 -0.340 0.000 2.428 188 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.305 188 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.305 188 G C -0.005 174.672 174.900 -0.372 0.000 1.260 188 G CA -0.408 44.478 45.100 -0.358 0.000 0.853 188 G HN 0.286 nan 8.290 nan 0.000 0.480 189 D N 0.055 120.227 120.400 -0.380 0.000 2.190 189 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 189 D C 1.581 177.675 176.300 -0.344 0.000 0.992 189 D CA 1.391 55.086 54.000 -0.507 0.000 0.854 189 D CB 0.245 40.855 40.800 -0.317 0.000 0.936 189 D HN 0.543 nan 8.370 nan 0.000 0.462 190 E N -0.248 119.818 120.200 -0.222 0.000 2.496 190 E HA 0.113 4.463 4.350 -0.000 0.000 0.202 190 E C 0.158 176.672 176.600 -0.143 0.000 1.021 190 E CA -0.319 55.991 56.400 -0.150 0.000 1.015 190 E CB 0.082 29.713 29.700 -0.114 0.000 1.102 190 E HN 0.412 nan 8.360 nan 0.000 0.452 191 M N -0.202 119.296 119.600 -0.170 0.000 2.245 191 M HA 0.233 4.713 4.480 -0.000 0.000 0.344 191 M C -0.376 175.851 176.300 -0.122 0.000 1.170 191 M CA 0.273 55.494 55.300 -0.131 0.000 1.135 191 M CB 0.426 32.949 32.600 -0.129 0.000 1.574 191 M HN -0.177 nan 8.290 nan 0.000 0.452 192 I N 4.252 124.772 120.570 -0.082 0.000 2.428 192 I HA 0.398 4.568 4.170 -0.000 0.000 0.279 192 I C -2.341 173.693 176.117 -0.138 0.000 1.040 192 I CA -1.818 59.438 61.300 -0.075 0.000 1.171 192 I CB 0.949 38.966 38.000 0.028 0.000 1.312 192 I HN 0.495 nan 8.210 nan 0.000 0.470 193 P HA 0.160 nan 4.420 nan 0.000 0.271 193 P C -0.517 176.646 177.300 -0.229 0.000 1.233 193 P CA -0.108 62.645 63.100 -0.577 0.000 0.764 193 P CB 0.430 31.211 31.700 -1.532 0.000 0.825 194 L N 3.546 124.761 121.223 -0.014 0.000 2.375 194 L HA 0.119 4.459 4.340 -0.000 0.000 0.276 194 L C 1.771 178.760 176.870 0.198 0.000 1.162 194 L CA -0.166 54.728 54.840 0.089 0.000 0.991 194 L CB -0.362 41.748 42.059 0.085 0.000 1.315 194 L HN 0.440 nan 8.230 nan 0.000 0.431 195 T N -3.143 111.534 114.554 0.206 0.000 2.881 195 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 195 T C 1.886 176.680 174.700 0.156 0.000 1.068 195 T CA 1.354 63.598 62.100 0.240 0.000 1.131 195 T CB -0.180 68.815 68.868 0.212 0.000 0.871 195 T HN 0.626 nan 8.240 nan 0.000 0.479 196 S N 2.610 118.383 115.700 0.122 0.000 2.383 196 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 196 S C 2.168 176.820 174.600 0.087 0.000 1.030 196 S CA 1.248 59.505 58.200 0.094 0.000 1.002 196 S CB -0.747 62.497 63.200 0.073 0.000 0.829 196 S HN 0.811 nan 8.310 nan 0.000 0.467 197 S N 0.130 115.887 115.700 0.094 0.000 2.539 197 S HA 0.353 4.822 4.470 -0.000 0.000 0.221 197 S C 0.264 174.910 174.600 0.076 0.000 0.987 197 S CA -0.580 57.668 58.200 0.079 0.000 0.929 197 S CB -0.249 62.995 63.200 0.074 0.000 0.832 197 S HN 0.213 nan 8.310 nan 0.000 0.492 198 V N 3.993 123.957 119.914 0.083 0.000 2.585 198 V HA 0.349 4.469 4.120 -0.000 0.000 0.296 198 V C 0.807 176.908 176.094 0.011 0.000 1.035 198 V CA 0.464 62.781 62.300 0.029 0.000 1.084 198 V CB 0.338 32.150 31.823 -0.018 0.000 0.953 198 V HN 0.708 nan 8.190 nan 0.000 0.483 199 T N 3.643 118.191 114.554 -0.009 0.000 2.908 199 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 199 T C -0.886 173.783 174.700 -0.052 0.000 1.034 199 T CA -0.842 61.264 62.100 0.009 0.000 1.010 199 T CB 1.973 70.864 68.868 0.038 0.000 1.068 199 T HN 0.293 nan 8.240 nan 0.000 0.481 200 I N 1.624 122.174 120.570 -0.033 0.000 2.439 200 I HA 0.498 4.668 4.170 -0.000 0.000 0.283 200 I C 1.277 177.428 176.117 0.057 0.000 1.023 200 I CA -0.301 60.939 61.300 -0.101 0.000 1.100 200 I CB 0.353 38.099 38.000 -0.424 0.000 1.238 200 I HN 1.211 nan 8.210 nan 0.000 0.445 201 G N 4.590 113.407 108.800 0.028 0.000 2.258 201 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.274 201 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.274 201 G C 1.022 175.959 174.900 0.062 0.000 1.021 201 G CA 0.824 45.955 45.100 0.052 0.000 0.798 201 G HN 1.706 nan 8.290 nan 0.000 0.507 202 G N -1.967 106.867 108.800 0.056 0.000 2.175 202 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 202 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 202 G C 0.213 175.159 174.900 0.076 0.000 0.982 202 G CA 0.360 45.493 45.100 0.054 0.000 0.641 202 G HN 1.384 nan 8.290 nan 0.000 0.527 203 I N 1.296 121.945 120.570 0.131 0.000 2.404 203 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 203 I C 0.427 176.676 176.117 0.221 0.000 0.992 203 I CA -1.403 60.001 61.300 0.173 0.000 1.149 203 I CB 1.477 39.609 38.000 0.220 0.000 1.315 203 I HN -0.169 nan 8.210 nan 0.000 0.446 204 L N 5.491 126.805 121.223 0.153 0.000 2.578 204 L HA -0.076 4.264 4.340 -0.000 0.000 0.279 204 L C 1.125 178.139 176.870 0.240 0.000 1.227 204 L CA 0.458 55.383 54.840 0.143 0.000 0.900 204 L CB -0.122 41.996 42.059 0.098 0.000 1.144 204 L HN 0.649 nan 8.230 nan 0.000 0.496 205 L N 3.426 124.745 121.223 0.161 0.000 2.127 205 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 205 L C 2.426 179.415 176.870 0.200 0.000 1.089 205 L CA 2.027 56.958 54.840 0.153 0.000 0.757 205 L CB -0.397 41.672 42.059 0.016 0.000 0.899 205 L HN 0.918 nan 8.230 nan 0.000 0.434 206 S N -1.552 114.235 115.700 0.144 0.000 2.400 206 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 206 S C 1.670 176.328 174.600 0.097 0.000 1.025 206 S CA 1.205 59.473 58.200 0.113 0.000 0.993 206 S CB -0.800 62.457 63.200 0.094 0.000 0.808 206 S HN 0.543 nan 8.310 nan 0.000 0.478 207 D N 1.148 121.610 120.400 0.102 0.000 2.117 207 D HA 0.007 4.647 4.640 -0.000 0.000 0.197 207 D C 1.437 177.705 176.300 -0.053 0.000 0.987 207 D CA 0.964 54.961 54.000 -0.004 0.000 0.829 207 D CB -0.542 40.209 40.800 -0.081 0.000 0.961 207 D HN 0.489 nan 8.370 nan 0.000 0.460 208 F N 0.427 120.363 119.950 -0.023 0.000 2.186 208 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 208 F C 2.410 178.181 175.800 -0.048 0.000 1.090 208 F CA 0.468 58.449 58.000 -0.033 0.000 1.307 208 F CB -0.578 38.400 39.000 -0.037 0.000 1.019 208 F HN -0.150 nan 8.300 nan 0.000 0.489 209 V N -0.038 119.944 119.914 0.113 0.000 2.237 209 V HA -0.282 3.837 4.120 -0.000 0.000 0.245 209 V C 2.171 178.256 176.094 -0.015 0.000 1.046 209 V CA 2.030 64.322 62.300 -0.014 0.000 1.007 209 V CB -0.767 31.002 31.823 -0.090 0.000 0.638 209 V HN 0.272 nan 8.190 nan 0.000 0.445 210 E N -0.151 120.049 120.200 0.001 0.000 2.169 210 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 210 E C 2.146 178.732 176.600 -0.023 0.000 1.016 210 E CA 1.430 57.827 56.400 -0.006 0.000 0.817 210 E CB -0.143 29.553 29.700 -0.007 0.000 0.736 210 E HN 0.574 nan 8.360 nan 0.000 0.462 211 Q N -0.968 118.806 119.800 -0.043 0.000 2.403 211 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 211 Q C 1.054 177.037 176.000 -0.028 0.000 0.932 211 Q CA 0.706 56.475 55.803 -0.058 0.000 0.945 211 Q CB 1.189 29.853 28.738 -0.124 0.000 1.045 211 Q HN 0.436 nan 8.270 nan 0.000 0.511 212 G N 1.790 110.584 108.800 -0.010 0.000 2.160 212 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 212 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 212 G C 0.901 175.812 174.900 0.019 0.000 1.008 212 G CA 0.540 45.640 45.100 -0.000 0.000 0.724 212 G HN 0.193 nan 8.290 nan 0.000 0.514 213 K N -0.783 119.650 120.400 0.055 0.000 2.366 213 K HA 0.322 4.642 4.320 -0.000 0.000 0.198 213 K C 1.049 177.694 176.600 0.076 0.000 1.044 213 K CA 0.601 56.948 56.287 0.100 0.000 0.973 213 K CB 0.688 33.331 32.500 0.238 0.000 0.767 213 K HN 0.671 nan 8.250 nan 0.000 0.475 214 I N 0.839 121.437 120.570 0.047 0.000 2.743 214 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 214 I C -0.603 175.481 176.117 -0.055 0.000 1.343 214 I CA -0.407 60.895 61.300 0.002 0.000 1.038 214 I CB 2.121 40.119 38.000 -0.004 0.000 1.311 214 I HN 0.018 nan 8.210 nan 0.000 0.426 215 T N 2.012 116.535 114.554 -0.053 0.000 2.862 215 T HA 0.389 4.739 4.350 -0.000 0.000 0.276 215 T C 1.056 175.692 174.700 -0.107 0.000 0.974 215 T CA -0.321 61.729 62.100 -0.083 0.000 0.966 215 T CB 1.070 69.933 68.868 -0.008 0.000 1.072 215 T HN 0.570 nan 8.240 nan 0.000 0.538 216 H N 0.320 119.415 119.070 0.042 0.000 2.363 216 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 216 H C 2.667 178.022 175.328 0.044 0.000 1.074 216 H CA 1.930 58.006 56.048 0.046 0.000 1.354 216 H CB -0.416 29.371 29.762 0.041 0.000 1.397 216 H HN 0.778 nan 8.280 nan 0.000 0.516 217 S N 0.660 116.450 115.700 0.150 0.000 2.419 217 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 217 S C 1.928 176.573 174.600 0.075 0.000 1.016 217 S CA 1.032 59.290 58.200 0.097 0.000 0.974 217 S CB -0.053 63.188 63.200 0.070 0.000 0.786 217 S HN 0.415 nan 8.310 nan 0.000 0.492 218 Q N 0.240 120.077 119.800 0.062 0.000 2.083 218 Q HA 0.154 4.494 4.340 -0.000 0.000 0.198 218 Q C 2.164 178.203 176.000 0.066 0.000 0.969 218 Q CA 1.547 57.379 55.803 0.047 0.000 0.838 218 Q CB -0.246 28.506 28.738 0.023 0.000 0.900 218 Q HN 0.615 nan 8.270 nan 0.000 0.436 219 I N 0.946 121.565 120.570 0.083 0.000 2.252 219 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 219 I C 1.676 177.882 176.117 0.148 0.000 1.102 219 I CA 0.677 62.050 61.300 0.122 0.000 1.385 219 I CB -0.171 37.913 38.000 0.140 0.000 1.064 219 I HN 0.205 nan 8.210 nan 0.000 0.414 220 N N 0.495 119.273 118.700 0.130 0.000 2.166 220 N HA -0.180 4.559 4.740 -0.000 0.000 0.186 220 N C 1.798 177.366 175.510 0.097 0.000 1.019 220 N CA 1.034 54.149 53.050 0.108 0.000 0.856 220 N CB -0.233 38.308 38.487 0.091 0.000 0.993 220 N HN 0.287 nan 8.380 nan 0.000 0.426 221 E N 0.772 121.024 120.200 0.087 0.000 2.106 221 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 221 E C 2.135 178.795 176.600 0.100 0.000 0.984 221 E CA 0.301 56.747 56.400 0.077 0.000 0.806 221 E CB -0.128 29.606 29.700 0.056 0.000 0.750 221 E HN 0.391 nan 8.360 nan 0.000 0.458 222 I N 0.795 121.438 120.570 0.121 0.000 2.163 222 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 222 I C 2.427 178.670 176.117 0.210 0.000 1.085 222 I CA 0.923 62.324 61.300 0.167 0.000 1.347 222 I CB -0.254 37.855 38.000 0.182 0.000 1.044 222 I HN 0.069 nan 8.210 nan 0.000 0.408 223 I N 0.523 121.203 120.570 0.184 0.000 2.151 223 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 223 I C 2.530 178.697 176.117 0.083 0.000 1.080 223 I CA 1.616 62.959 61.300 0.073 0.000 1.339 223 I CB -0.409 37.612 38.000 0.036 0.000 1.039 223 I HN 0.206 nan 8.210 nan 0.000 0.409 224 K N 0.654 121.134 120.400 0.134 0.000 2.103 224 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 224 K C 2.108 178.865 176.600 0.261 0.000 1.052 224 K CA 1.018 57.438 56.287 0.222 0.000 0.945 224 K CB -0.077 32.517 32.500 0.157 0.000 0.722 224 K HN 0.302 nan 8.250 nan 0.000 0.443 225 K N 0.267 120.766 120.400 0.165 0.000 2.147 225 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 225 K C 2.123 178.812 176.600 0.148 0.000 1.049 225 K CA 1.475 57.850 56.287 0.148 0.000 0.936 225 K CB -0.093 32.471 32.500 0.106 0.000 0.722 225 K HN 0.117 nan 8.250 nan 0.000 0.446 226 T N 1.117 115.750 114.554 0.133 0.000 2.668 226 T HA -0.128 4.222 4.350 -0.000 0.000 0.262 226 T C 2.055 176.760 174.700 0.009 0.000 1.045 226 T CA 1.425 63.579 62.100 0.089 0.000 1.152 226 T CB -0.309 68.607 68.868 0.081 0.000 0.864 226 T HN 0.310 nan 8.240 nan 0.000 0.419 227 A N 0.619 123.413 122.820 -0.044 0.000 1.978 227 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 227 A C 1.561 178.892 177.584 -0.422 0.000 1.170 227 A CA 1.381 53.266 52.037 -0.253 0.000 0.636 227 A CB -0.781 18.024 19.000 -0.325 0.000 0.810 227 A HN 0.539 nan 8.150 nan 0.000 0.448 228 F N -0.771 119.161 119.950 -0.030 0.000 2.639 228 F HA 0.281 4.808 4.527 -0.000 0.000 0.302 228 F C 2.095 177.889 175.800 -0.011 0.000 1.097 228 F CA -0.029 57.954 58.000 -0.027 0.000 1.294 228 F CB -0.049 38.940 39.000 -0.019 0.000 1.027 228 F HN 0.218 nan 8.300 nan 0.000 0.550 229 G N 0.521 109.382 108.800 0.102 0.000 2.440 229 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 229 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 229 G C 1.994 176.936 174.900 0.070 0.000 1.154 229 G CA 0.992 46.145 45.100 0.087 0.000 0.767 229 G HN 0.481 nan 8.290 nan 0.000 0.552 230 G N 0.925 109.750 108.800 0.040 0.000 2.480 230 G HA2 0.021 3.981 3.960 -0.000 0.000 0.216 230 G HA3 0.021 3.981 3.960 -0.000 0.000 0.216 230 G C 1.843 176.776 174.900 0.054 0.000 1.200 230 G CA 1.422 46.545 45.100 0.039 0.000 0.782 230 G HN 0.593 nan 8.290 nan 0.000 0.554 231 G N 0.367 109.207 108.800 0.067 0.000 2.469 231 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 231 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 231 G C 1.556 176.508 174.900 0.086 0.000 1.150 231 G CA 1.311 46.466 45.100 0.092 0.000 0.763 231 G HN 0.545 nan 8.290 nan 0.000 0.561 232 E N -0.034 120.224 120.200 0.097 0.000 2.085 232 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 232 E C 2.499 179.133 176.600 0.057 0.000 0.994 232 E CA 0.985 57.428 56.400 0.071 0.000 0.801 232 E CB -0.188 29.557 29.700 0.074 0.000 0.743 232 E HN 0.557 nan 8.360 nan 0.000 0.453 233 I N 0.159 120.765 120.570 0.060 0.000 2.202 233 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 233 I C 2.404 178.557 176.117 0.060 0.000 1.091 233 I CA 0.559 61.894 61.300 0.057 0.000 1.368 233 I CB -0.179 37.855 38.000 0.057 0.000 1.058 233 I HN 0.047 nan 8.210 nan 0.000 0.410 234 V N 0.860 120.810 119.914 0.060 0.000 2.278 234 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 234 V C 2.499 178.621 176.094 0.047 0.000 1.062 234 V CA 1.944 64.277 62.300 0.055 0.000 1.038 234 V CB -0.679 31.174 31.823 0.050 0.000 0.646 234 V HN 0.439 nan 8.190 nan 0.000 0.447 235 E N -0.338 119.888 120.200 0.043 0.000 2.150 235 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 235 E C 2.163 178.782 176.600 0.032 0.000 0.985 235 E CA 1.023 57.443 56.400 0.033 0.000 0.814 235 E CB -0.189 29.528 29.700 0.029 0.000 0.752 235 E HN 0.547 nan 8.360 nan 0.000 0.466 236 L N 0.036 121.282 121.223 0.038 0.000 2.049 236 L HA -0.073 4.267 4.340 -0.000 0.000 0.203 236 L C 2.558 179.454 176.870 0.044 0.000 1.074 236 L CA 0.638 55.500 54.840 0.037 0.000 0.749 236 L CB -0.342 41.740 42.059 0.039 0.000 0.907 236 L HN 0.077 nan 8.230 nan 0.000 0.439 237 L N -0.834 120.422 121.223 0.055 0.000 2.093 237 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 237 L C 1.745 178.645 176.870 0.050 0.000 1.085 237 L CA 1.116 55.994 54.840 0.065 0.000 0.755 237 L CB -0.268 41.845 42.059 0.090 0.000 0.904 237 L HN 0.301 nan 8.230 nan 0.000 0.435 238 K N -1.762 118.663 120.400 0.043 0.000 7.487 238 K HA -0.263 4.057 4.320 -0.000 0.000 0.481 238 K C 1.016 177.633 176.600 0.029 0.000 0.360 238 K CA 1.886 58.192 56.287 0.032 0.000 1.960 238 K CB -1.623 30.892 32.500 0.026 0.000 0.652 238 K HN 0.468 nan 8.250 nan 0.000 0.846 239 T N -0.379 114.193 114.554 0.029 0.000 3.218 239 T HA 0.564 4.914 4.350 -0.000 0.000 0.241 239 T C 0.196 174.909 174.700 0.021 0.000 0.929 239 T CA 0.261 62.373 62.100 0.020 0.000 0.979 239 T CB 0.849 69.725 68.868 0.013 0.000 1.129 239 T HN 0.731 nan 8.240 nan 0.000 0.559 240 G N 0.547 109.367 108.800 0.034 0.000 2.339 240 G HA2 0.441 4.401 3.960 -0.000 0.000 0.302 240 G HA3 0.441 4.401 3.960 -0.000 0.000 0.302 240 G C -0.887 174.058 174.900 0.075 0.000 1.425 240 G CA -0.362 44.764 45.100 0.043 0.000 0.899 240 G HN 0.727 nan 8.290 nan 0.000 0.619 241 S N -0.661 115.095 115.700 0.095 0.000 2.798 241 S HA 0.901 5.371 4.470 -0.000 0.000 0.312 241 S C 0.551 175.268 174.600 0.196 0.000 1.122 241 S CA -0.073 58.196 58.200 0.116 0.000 0.949 241 S CB 1.354 64.606 63.200 0.087 0.000 1.235 241 S HN 2.293 nan 8.310 nan 0.000 0.552 242 A N 0.404 123.306 122.820 0.136 0.000 2.477 242 A HA 0.536 4.856 4.320 -0.000 0.000 0.246 242 A C 0.177 177.849 177.584 0.146 0.000 1.078 242 A CA -0.335 51.751 52.037 0.082 0.000 0.770 242 A CB -0.832 18.195 19.000 0.045 0.000 1.011 242 A HN 1.232 nan 8.150 nan 0.000 0.494 243 F N -0.888 118.997 119.950 -0.108 0.000 2.856 243 F HA 0.279 4.806 4.527 -0.000 0.000 0.338 243 F C 1.021 176.720 175.800 -0.169 0.000 1.005 243 F CA -0.300 57.596 58.000 -0.174 0.000 1.155 243 F CB -0.281 38.562 39.000 -0.262 0.000 1.010 243 F HN 0.430 nan 8.300 nan 0.000 0.587 244 Y N 2.014 122.077 120.300 -0.394 0.000 2.109 244 Y HA 0.141 4.691 4.550 -0.000 0.000 0.285 244 Y C 2.787 178.639 175.900 -0.081 0.000 1.131 244 Y CA 1.745 59.711 58.100 -0.223 0.000 1.121 244 Y CB -1.073 37.199 38.460 -0.313 0.000 0.987 244 Y HN 0.201 nan 8.280 nan 0.000 0.495 245 A N -0.157 122.712 122.820 0.082 0.000 1.897 245 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 245 A C -0.205 177.410 177.584 0.051 0.000 1.181 245 A CA 1.081 53.154 52.037 0.060 0.000 0.620 245 A CB -1.781 17.246 19.000 0.046 0.000 0.821 245 A HN 0.270 nan 8.150 nan 0.000 0.443 246 P HA -0.188 nan 4.420 nan 0.000 0.216 246 P C 1.739 179.064 177.300 0.041 0.000 1.153 246 P CA 2.115 65.237 63.100 0.037 0.000 0.858 246 P CB -0.093 31.635 31.700 0.048 0.000 0.789 247 A N -0.029 122.829 122.820 0.063 0.000 1.877 247 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 247 A C 2.356 179.981 177.584 0.068 0.000 1.186 247 A CA 2.191 54.271 52.037 0.072 0.000 0.620 247 A CB -1.630 17.431 19.000 0.102 0.000 0.822 247 A HN 0.194 nan 8.150 nan 0.000 0.443 248 A N -0.473 122.392 122.820 0.074 0.000 1.972 248 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 248 A C 2.403 180.018 177.584 0.053 0.000 1.169 248 A CA 2.023 54.099 52.037 0.064 0.000 0.635 248 A CB -0.782 18.255 19.000 0.061 0.000 0.810 248 A HN 0.468 nan 8.150 nan 0.000 0.446 249 S N 0.099 115.825 115.700 0.044 0.000 2.368 249 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 249 S C 2.279 176.899 174.600 0.035 0.000 1.030 249 S CA 1.178 59.399 58.200 0.035 0.000 0.999 249 S CB -0.454 62.758 63.200 0.020 0.000 0.844 249 S HN 0.802 nan 8.310 nan 0.000 0.459 250 A N 1.044 123.880 122.820 0.028 0.000 1.930 250 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 250 A C 2.315 179.932 177.584 0.056 0.000 1.175 250 A CA 1.150 53.203 52.037 0.025 0.000 0.627 250 A CB -0.763 18.241 19.000 0.007 0.000 0.815 250 A HN 0.335 nan 8.150 nan 0.000 0.443 251 V N -0.110 119.841 119.914 0.062 0.000 2.358 251 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 251 V C 3.063 179.207 176.094 0.082 0.000 1.047 251 V CA 1.816 64.161 62.300 0.075 0.000 1.035 251 V CB -1.162 30.703 31.823 0.070 0.000 0.658 251 V HN 0.611 nan 8.190 nan 0.000 0.452 252 A N -0.414 122.449 122.820 0.072 0.000 1.917 252 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 252 A C 2.221 179.863 177.584 0.097 0.000 1.182 252 A CA 2.552 54.633 52.037 0.074 0.000 0.633 252 A CB -0.494 18.543 19.000 0.062 0.000 0.819 252 A HN 0.527 nan 8.150 nan 0.000 0.448 253 M N -0.763 118.904 119.600 0.111 0.000 2.099 253 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 253 M C 2.568 179.010 176.300 0.238 0.000 1.067 253 M CA 1.335 56.735 55.300 0.167 0.000 1.124 253 M CB -0.423 32.269 32.600 0.154 0.000 1.353 253 M HN 0.448 nan 8.290 nan 0.000 0.410 254 A N -0.019 122.925 122.820 0.206 0.000 1.883 254 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 254 A C 2.052 179.765 177.584 0.215 0.000 1.186 254 A CA 2.028 54.206 52.037 0.236 0.000 0.624 254 A CB -0.973 18.125 19.000 0.163 0.000 0.822 254 A HN 0.577 nan 8.150 nan 0.000 0.444 255 Q N -0.727 119.161 119.800 0.147 0.000 2.077 255 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 255 Q C 2.224 178.277 176.000 0.088 0.000 0.989 255 Q CA 1.853 57.721 55.803 0.108 0.000 0.853 255 Q CB -0.358 28.427 28.738 0.080 0.000 0.907 255 Q HN 0.643 nan 8.270 nan 0.000 0.418 256 A N -0.339 122.536 122.820 0.093 0.000 1.933 256 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 256 A C 1.836 179.430 177.584 0.017 0.000 1.175 256 A CA 1.415 53.483 52.037 0.052 0.000 0.628 256 A CB -0.937 18.101 19.000 0.063 0.000 0.814 256 A HN 0.670 nan 8.150 nan 0.000 0.444 257 Y N 0.353 120.600 120.300 -0.087 0.000 2.133 257 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 257 Y C 1.978 177.815 175.900 -0.105 0.000 1.134 257 Y CA 1.989 59.961 58.100 -0.213 0.000 1.133 257 Y CB -0.306 37.939 38.460 -0.359 0.000 0.987 257 Y HN 0.197 nan 8.280 nan 0.000 0.502 258 L N -0.026 121.237 121.223 0.067 0.000 2.141 258 L HA -0.171 4.168 4.340 -0.000 0.000 0.209 258 L C 1.759 178.596 176.870 -0.055 0.000 1.094 258 L CA 1.152 56.006 54.840 0.024 0.000 0.763 258 L CB -0.335 41.803 42.059 0.132 0.000 0.908 258 L HN 0.102 nan 8.230 nan 0.000 0.437 259 K N -0.836 119.539 120.400 -0.042 0.000 2.374 259 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 259 K C 0.088 176.644 176.600 -0.074 0.000 1.023 259 K CA 0.079 56.341 56.287 -0.041 0.000 1.103 259 K CB -0.182 32.314 32.500 -0.007 0.000 0.848 259 K HN 0.019 nan 8.250 nan 0.000 0.528 260 D N 1.334 121.656 120.400 -0.130 0.000 2.689 260 D HA -0.152 4.488 4.640 -0.000 0.000 0.237 260 D C 0.673 176.929 176.300 -0.074 0.000 1.148 260 D CA 0.887 54.806 54.000 -0.136 0.000 0.656 260 D CB -1.043 39.676 40.800 -0.134 0.000 1.050 260 D HN 0.242 nan 8.370 nan 0.000 0.426 261 S N 0.047 115.718 115.700 -0.049 0.000 2.527 261 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 261 S C 0.718 175.310 174.600 -0.014 0.000 0.985 261 S CA 0.565 58.752 58.200 -0.021 0.000 0.921 261 S CB 0.158 63.356 63.200 -0.002 0.000 0.772 261 S HN 0.300 nan 8.310 nan 0.000 0.529 262 K N 1.284 121.672 120.400 -0.020 0.000 3.393 262 K HA -0.115 4.205 4.320 -0.000 0.000 0.272 262 K C -0.245 176.361 176.600 0.010 0.000 1.004 262 K CA 0.787 57.069 56.287 -0.008 0.000 0.764 262 K CB -2.647 29.848 32.500 -0.009 0.000 1.373 262 K HN 0.528 nan 8.250 nan 0.000 0.458 263 S N -0.139 115.573 115.700 0.020 0.000 2.554 263 S HA 0.503 4.973 4.470 -0.000 0.000 0.278 263 S C 0.161 174.788 174.600 0.045 0.000 1.242 263 S CA -0.715 57.505 58.200 0.033 0.000 1.051 263 S CB 1.245 64.469 63.200 0.040 0.000 0.986 263 S HN 0.172 nan 8.310 nan 0.000 0.502 264 V N 6.555 126.497 119.914 0.046 0.000 2.334 264 V HA 0.471 4.591 4.120 -0.000 0.000 0.267 264 V C -0.383 175.748 176.094 0.061 0.000 1.040 264 V CA -0.292 62.040 62.300 0.054 0.000 0.866 264 V CB 0.069 31.921 31.823 0.048 0.000 1.019 264 V HN 0.723 nan 8.190 nan 0.000 0.468 265 L N 4.718 125.984 121.223 0.071 0.000 2.422 265 L HA 0.577 4.917 4.340 -0.000 0.000 0.264 265 L C -0.452 176.464 176.870 0.077 0.000 0.984 265 L CA -0.908 53.976 54.840 0.074 0.000 0.819 265 L CB 2.586 44.694 42.059 0.080 0.000 1.330 265 L HN 0.264 nan 8.230 nan 0.000 0.410 266 V N 1.690 121.646 119.914 0.069 0.000 2.405 266 V HA 0.207 4.327 4.120 -0.000 0.000 0.264 266 V C -0.251 175.878 176.094 0.058 0.000 1.048 266 V CA -0.084 62.254 62.300 0.063 0.000 0.966 266 V CB 0.359 32.216 31.823 0.057 0.000 1.015 266 V HN 0.762 nan 8.190 nan 0.000 0.477 267 C N 3.154 122.497 119.300 0.071 0.000 2.707 267 C HA 0.501 4.961 4.460 -0.000 0.000 0.313 267 C C 0.714 175.761 174.990 0.095 0.000 1.209 267 C CA -0.878 58.184 59.018 0.074 0.000 1.635 267 C CB 1.785 29.587 27.740 0.104 0.000 2.206 267 C HN 0.749 nan 8.230 nan 0.000 0.485 268 S N 1.518 117.279 115.700 0.102 0.000 2.481 268 S HA 0.380 4.850 4.470 -0.000 0.000 0.282 268 S C -0.065 174.753 174.600 0.364 0.000 1.243 268 S CA 0.559 58.876 58.200 0.195 0.000 1.078 268 S CB -0.132 63.166 63.200 0.163 0.000 0.916 268 S HN 0.868 nan 8.310 nan 0.000 0.495 269 T N 4.349 119.080 114.554 0.295 0.000 2.903 269 T HA 0.385 4.735 4.350 -0.000 0.000 0.299 269 T C -1.592 172.967 174.700 -0.234 0.000 1.093 269 T CA -0.531 61.658 62.100 0.148 0.000 1.002 269 T CB 0.761 69.693 68.868 0.107 0.000 1.127 269 T HN 0.562 nan 8.240 nan 0.000 0.488 270 Y N 4.547 124.379 120.300 -0.781 0.000 2.486 270 Y HA 0.532 5.082 4.550 -0.000 0.000 0.348 270 Y C -0.539 175.161 175.900 -0.334 0.000 1.000 270 Y CA -0.629 56.896 58.100 -0.958 0.000 1.253 270 Y CB 0.016 37.877 38.460 -0.998 0.000 1.140 270 Y HN 0.457 nan 8.280 nan 0.000 0.526 271 L N 5.733 126.626 121.223 -0.550 0.000 2.307 271 L HA 0.403 4.743 4.340 -0.000 0.000 0.282 271 L C 0.446 177.051 176.870 -0.442 0.000 1.051 271 L CA -0.522 54.129 54.840 -0.315 0.000 0.804 271 L CB 1.519 43.514 42.059 -0.106 0.000 1.197 271 L HN 0.697 nan 8.230 nan 0.000 0.431 272 T N -2.118 112.300 114.554 -0.226 0.000 3.584 272 T HA 0.500 4.850 4.350 -0.000 0.000 0.259 272 T C 0.658 175.319 174.700 -0.064 0.000 1.009 272 T CA 0.108 62.108 62.100 -0.166 0.000 1.103 272 T CB 0.680 69.496 68.868 -0.086 0.000 1.099 272 T HN 0.966 nan 8.240 nan 0.000 0.539 273 G N 1.110 109.884 108.800 -0.043 0.000 2.428 273 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.199 273 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.199 273 G C -0.093 174.815 174.900 0.013 0.000 1.005 273 G CA -0.678 44.417 45.100 -0.009 0.000 0.671 273 G HN 0.641 nan 8.290 nan 0.000 0.485 274 Q N -0.465 119.353 119.800 0.030 0.000 2.364 274 Q HA 0.555 4.895 4.340 -0.000 0.000 0.267 274 Q C 0.444 176.560 176.000 0.193 0.000 0.999 274 Q CA 0.184 56.016 55.803 0.049 0.000 0.886 274 Q CB 0.005 28.808 28.738 0.109 0.000 1.243 274 Q HN 0.581 nan 8.270 nan 0.000 0.415 275 Y N 0.446 120.729 120.300 -0.028 0.000 4.409 275 Y HA -0.441 4.109 4.550 -0.000 0.000 0.228 275 Y C 0.139 176.068 175.900 0.048 0.000 1.108 275 Y CA 0.787 58.865 58.100 -0.037 0.000 1.955 275 Y CB -2.294 36.146 38.460 -0.033 0.000 1.615 275 Y HN 0.979 nan 8.280 nan 0.000 0.665 276 N N -2.315 116.453 118.700 0.113 0.000 2.708 276 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 276 N C -0.713 174.864 175.510 0.112 0.000 1.123 276 N CA 0.587 53.693 53.050 0.093 0.000 0.739 276 N CB -0.938 37.599 38.487 0.085 0.000 1.113 276 N HN 0.139 nan 8.380 nan 0.000 0.561 277 V N 1.016 121.011 119.914 0.134 0.000 2.398 277 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 277 V C 0.072 176.164 176.094 -0.003 0.000 1.026 277 V CA -0.460 61.891 62.300 0.083 0.000 0.868 277 V CB 1.755 33.651 31.823 0.122 0.000 0.982 277 V HN 0.164 nan 8.190 nan 0.000 0.443 278 N N 3.943 122.624 118.700 -0.031 0.000 2.399 278 N HA 0.416 5.156 4.740 -0.000 0.000 0.280 278 N C -0.324 175.131 175.510 -0.093 0.000 1.008 278 N CA -0.527 52.482 53.050 -0.069 0.000 0.894 278 N CB 0.839 39.312 38.487 -0.023 0.000 1.273 278 N HN 0.664 nan 8.380 nan 0.000 0.486 279 N N 1.497 120.059 118.700 -0.230 0.000 2.714 279 N HA -0.201 4.539 4.740 -0.000 0.000 0.253 279 N C -1.656 173.873 175.510 0.031 0.000 1.024 279 N CA 0.777 53.712 53.050 -0.191 0.000 0.726 279 N CB -0.667 37.901 38.487 0.134 0.000 0.908 279 N HN 0.322 nan 8.380 nan 0.000 0.542 280 L N 0.165 121.292 121.223 -0.161 0.000 2.466 280 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 280 L C -0.690 176.229 176.870 0.081 0.000 0.973 280 L CA -0.723 54.182 54.840 0.109 0.000 0.826 280 L CB 1.388 43.454 42.059 0.011 0.000 1.372 280 L HN 0.035 nan 8.230 nan 0.000 0.409 281 F N 3.036 123.142 119.950 0.260 0.000 2.438 281 F HA 0.596 5.123 4.527 -0.000 0.000 0.356 281 F C 0.345 176.183 175.800 0.063 0.000 1.099 281 F CA -0.017 58.097 58.000 0.189 0.000 1.185 281 F CB 1.394 40.534 39.000 0.233 0.000 1.115 281 F HN 0.171 nan 8.300 nan 0.000 0.526 282 V N 2.764 122.773 119.914 0.159 0.000 2.971 282 V HA 0.728 4.848 4.120 -0.000 0.000 0.309 282 V C -0.192 175.939 176.094 0.062 0.000 1.130 282 V CA -0.798 61.536 62.300 0.056 0.000 0.964 282 V CB 2.123 33.907 31.823 -0.065 0.000 1.029 282 V HN 0.793 nan 8.190 nan 0.000 0.427 283 G N 4.443 113.267 108.800 0.039 0.000 2.346 283 G HA2 0.499 4.459 3.960 -0.000 0.000 0.275 283 G HA3 0.499 4.459 3.960 -0.000 0.000 0.275 283 G C -0.417 174.493 174.900 0.017 0.000 1.190 283 G CA 0.668 45.793 45.100 0.042 0.000 1.015 283 G HN 1.449 nan 8.290 nan 0.000 0.441 284 V N 0.629 120.543 119.914 0.001 0.000 3.114 284 V HA 0.739 4.859 4.120 -0.000 0.000 0.308 284 V C -2.789 173.326 176.094 0.034 0.000 1.168 284 V CA -3.149 59.116 62.300 -0.059 0.000 1.015 284 V CB 2.224 33.909 31.823 -0.231 0.000 1.050 284 V HN 0.386 nan 8.190 nan 0.000 0.433 285 P HA 0.321 nan 4.420 nan 0.000 0.264 285 P C -0.478 176.883 177.300 0.103 0.000 1.193 285 P CA 0.307 63.461 63.100 0.089 0.000 0.763 285 P CB 0.699 32.459 31.700 0.101 0.000 0.810 286 V N 1.316 121.287 119.914 0.095 0.000 3.078 286 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 286 V C -0.587 175.558 176.094 0.085 0.000 1.138 286 V CA -1.105 61.254 62.300 0.099 0.000 1.007 286 V CB 2.238 34.131 31.823 0.117 0.000 1.045 286 V HN 0.105 nan 8.190 nan 0.000 0.432 287 V N 3.814 123.772 119.914 0.073 0.000 2.383 287 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 287 V C 0.085 176.213 176.094 0.057 0.000 1.036 287 V CA -0.188 62.146 62.300 0.056 0.000 0.889 287 V CB 1.073 32.919 31.823 0.038 0.000 0.985 287 V HN 0.729 nan 8.190 nan 0.000 0.459 288 I N 4.346 124.947 120.570 0.051 0.000 2.359 288 I HA 0.753 4.923 4.170 -0.000 0.000 0.294 288 I C 0.764 176.865 176.117 -0.026 0.000 0.987 288 I CA 0.189 61.508 61.300 0.031 0.000 1.225 288 I CB 1.635 39.683 38.000 0.079 0.000 1.366 288 I HN 0.779 nan 8.210 nan 0.000 0.466 289 G N 4.317 113.067 108.800 -0.085 0.000 2.782 289 G HA2 0.237 4.197 3.960 -0.000 0.000 0.304 289 G HA3 0.237 4.197 3.960 -0.000 0.000 0.304 289 G C 0.192 174.906 174.900 -0.310 0.000 1.315 289 G CA -0.575 44.436 45.100 -0.149 0.000 0.791 289 G HN 0.646 nan 8.290 nan 0.000 0.519 290 K N -0.777 119.400 120.400 -0.372 0.000 2.360 290 K HA -0.036 4.284 4.320 -0.000 0.000 0.201 290 K C 0.550 176.904 176.600 -0.411 0.000 1.046 290 K CA 1.341 57.271 56.287 -0.595 0.000 0.940 290 K CB 0.017 32.298 32.500 -0.365 0.000 0.748 290 K HN 0.202 nan 8.250 nan 0.000 0.465 291 N N 1.044 119.639 118.700 -0.175 0.000 2.279 291 N HA 0.104 4.844 4.740 -0.000 0.000 0.226 291 N C 0.553 176.100 175.510 0.061 0.000 1.126 291 N CA 0.788 53.824 53.050 -0.024 0.000 0.846 291 N CB 1.067 39.545 38.487 -0.014 0.000 1.050 291 N HN 0.525 nan 8.380 nan 0.000 0.502 292 G N 1.218 110.051 108.800 0.056 0.000 2.520 292 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 292 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 292 G C -0.382 174.539 174.900 0.036 0.000 1.161 292 G CA -0.596 44.500 45.100 -0.007 0.000 0.946 292 G HN 0.152 nan 8.290 nan 0.000 0.565 293 I N 2.749 123.431 120.570 0.187 0.000 2.389 293 I HA 0.194 4.364 4.170 -0.000 0.000 0.295 293 I C 1.419 177.596 176.117 0.099 0.000 1.117 293 I CA 0.523 61.920 61.300 0.162 0.000 1.317 293 I CB 0.192 38.308 38.000 0.194 0.000 1.431 293 I HN 0.693 nan 8.210 nan 0.000 0.521 294 E N 2.811 123.049 120.200 0.063 0.000 2.385 294 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 294 E C -0.121 176.505 176.600 0.043 0.000 1.013 294 E CA 0.408 56.833 56.400 0.041 0.000 0.866 294 E CB 0.534 30.242 29.700 0.013 0.000 0.832 294 E HN 0.564 nan 8.360 nan 0.000 0.500 295 D N -0.781 119.652 120.400 0.055 0.000 2.663 295 D HA 0.167 4.807 4.640 -0.000 0.000 0.233 295 D C -1.586 174.757 176.300 0.071 0.000 1.240 295 D CA -0.534 53.498 54.000 0.053 0.000 0.774 295 D CB 2.471 43.295 40.800 0.040 0.000 1.443 295 D HN -0.281 nan 8.370 nan 0.000 0.441 296 V N 2.061 122.019 119.914 0.073 0.000 2.347 296 V HA 0.383 4.503 4.120 -0.000 0.000 0.280 296 V C 0.162 176.313 176.094 0.095 0.000 1.021 296 V CA -0.736 61.626 62.300 0.103 0.000 0.847 296 V CB 1.435 33.330 31.823 0.120 0.000 0.990 296 V HN 0.375 nan 8.190 nan 0.000 0.444 297 V N 6.103 126.084 119.914 0.111 0.000 2.498 297 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 297 V C 0.179 176.342 176.094 0.115 0.000 1.048 297 V CA -0.484 61.868 62.300 0.086 0.000 0.967 297 V CB 1.429 33.299 31.823 0.078 0.000 0.988 297 V HN 0.552 nan 8.190 nan 0.000 0.473 298 I N 5.630 126.203 120.570 0.006 0.000 2.297 298 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 298 I C 0.126 176.211 176.117 -0.054 0.000 1.033 298 I CA -0.198 61.026 61.300 -0.127 0.000 1.253 298 I CB 1.146 38.991 38.000 -0.258 0.000 1.396 298 I HN 0.285 nan 8.210 nan 0.000 0.476 299 V N 6.910 126.848 119.914 0.041 0.000 2.530 299 V HA 0.194 4.314 4.120 -0.000 0.000 0.282 299 V C 0.589 176.664 176.094 -0.033 0.000 1.048 299 V CA -0.797 61.527 62.300 0.040 0.000 0.997 299 V CB 0.728 32.613 31.823 0.104 0.000 0.987 299 V HN 0.576 nan 8.190 nan 0.000 0.477 300 N N 5.037 123.715 118.700 -0.037 0.000 2.399 300 N HA 0.304 5.044 4.740 -0.000 0.000 0.259 300 N C -0.521 174.972 175.510 -0.027 0.000 1.160 300 N CA 0.049 53.069 53.050 -0.051 0.000 0.946 300 N CB 0.596 39.059 38.487 -0.038 0.000 1.156 300 N HN 0.559 nan 8.380 nan 0.000 0.489 301 L N 1.197 122.394 121.223 -0.042 0.000 2.326 301 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 301 L C 1.167 178.030 176.870 -0.011 0.000 1.092 301 L CA -0.707 54.118 54.840 -0.026 0.000 0.810 301 L CB 0.761 42.785 42.059 -0.057 0.000 1.153 301 L HN 0.467 nan 8.230 nan 0.000 0.439 302 S N 0.380 116.084 115.700 0.006 0.000 2.589 302 S HA 0.017 4.487 4.470 -0.000 0.000 0.265 302 S C 0.673 175.281 174.600 0.014 0.000 1.342 302 S CA -0.665 57.542 58.200 0.012 0.000 1.005 302 S CB 0.943 64.155 63.200 0.021 0.000 0.909 302 S HN 0.607 nan 8.310 nan 0.000 0.555 303 D N 1.050 121.459 120.400 0.014 0.000 2.123 303 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 303 D C 1.342 177.658 176.300 0.027 0.000 0.992 303 D CA 1.463 55.474 54.000 0.018 0.000 0.833 303 D CB -0.435 40.374 40.800 0.014 0.000 0.954 303 D HN 0.632 nan 8.370 nan 0.000 0.455 304 D N 0.608 121.023 120.400 0.025 0.000 2.123 304 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 304 D C 1.957 178.283 176.300 0.043 0.000 0.992 304 D CA 0.841 54.859 54.000 0.029 0.000 0.833 304 D CB -0.180 40.633 40.800 0.022 0.000 0.954 304 D HN 0.397 nan 8.370 nan 0.000 0.455 305 E N 0.340 120.567 120.200 0.046 0.000 2.112 305 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 305 E C 2.001 178.664 176.600 0.104 0.000 0.979 305 E CA 0.485 56.925 56.400 0.065 0.000 0.814 305 E CB 0.140 29.868 29.700 0.047 0.000 0.762 305 E HN 0.172 nan 8.360 nan 0.000 0.460 306 K N 0.459 120.905 120.400 0.077 0.000 2.103 306 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 306 K C 2.384 179.073 176.600 0.148 0.000 1.048 306 K CA 1.322 57.674 56.287 0.109 0.000 0.930 306 K CB -0.168 32.366 32.500 0.057 0.000 0.716 306 K HN -0.021 nan 8.250 nan 0.000 0.444 307 S N 0.997 116.754 115.700 0.095 0.000 2.355 307 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 307 S C 1.940 176.585 174.600 0.076 0.000 1.031 307 S CA 0.908 59.152 58.200 0.073 0.000 0.993 307 S CB -0.182 63.046 63.200 0.046 0.000 0.859 307 S HN 0.205 nan 8.310 nan 0.000 0.453 308 L N -0.100 121.172 121.223 0.080 0.000 2.093 308 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 308 L C 2.333 179.250 176.870 0.077 0.000 1.085 308 L CA 1.364 56.240 54.840 0.060 0.000 0.755 308 L CB -0.632 41.458 42.059 0.050 0.000 0.904 308 L HN 0.338 nan 8.230 nan 0.000 0.435 309 F N 0.568 120.512 119.950 -0.011 0.000 2.075 309 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 309 F C 2.706 178.497 175.800 -0.014 0.000 1.113 309 F CA 1.855 59.846 58.000 -0.015 0.000 1.218 309 F CB -0.260 38.744 39.000 0.006 0.000 0.984 309 F HN -0.087 nan 8.300 nan 0.000 0.472 310 S N 0.096 115.876 115.700 0.134 0.000 2.374 310 S HA -0.269 4.201 4.470 -0.000 0.000 0.227 310 S C 1.973 176.537 174.600 -0.061 0.000 1.037 310 S CA 1.759 59.976 58.200 0.029 0.000 1.024 310 S CB -0.361 62.886 63.200 0.079 0.000 0.861 310 S HN 0.347 nan 8.310 nan 0.000 0.456 311 K N 0.595 120.970 120.400 -0.042 0.000 2.057 311 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 311 K C 2.549 179.085 176.600 -0.106 0.000 1.049 311 K CA 1.307 57.559 56.287 -0.057 0.000 0.931 311 K CB -0.290 32.191 32.500 -0.031 0.000 0.714 311 K HN 0.250 nan 8.250 nan 0.000 0.440 312 S N 0.283 115.887 115.700 -0.160 0.000 2.368 312 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 312 S C 1.933 176.385 174.600 -0.246 0.000 1.029 312 S CA 1.085 59.160 58.200 -0.209 0.000 0.988 312 S CB -0.115 62.929 63.200 -0.261 0.000 0.838 312 S HN 0.084 nan 8.310 nan 0.000 0.462 313 V N 1.660 121.374 119.914 -0.335 0.000 2.515 313 V HA -0.099 4.021 4.120 -0.000 0.000 0.250 313 V C 2.473 178.471 176.094 -0.160 0.000 1.058 313 V CA 1.913 64.039 62.300 -0.289 0.000 1.064 313 V CB -0.715 30.904 31.823 -0.341 0.000 0.675 313 V HN 0.525 nan 8.190 nan 0.000 0.461 314 E N -0.085 120.041 120.200 -0.125 0.000 2.110 314 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 314 E C 2.419 178.969 176.600 -0.084 0.000 0.988 314 E CA 1.382 57.731 56.400 -0.084 0.000 0.804 314 E CB -0.108 29.556 29.700 -0.060 0.000 0.745 314 E HN 0.515 nan 8.360 nan 0.000 0.458 315 S N 0.449 116.091 115.700 -0.096 0.000 2.402 315 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 315 S C 1.909 176.455 174.600 -0.091 0.000 1.021 315 S CA 0.660 58.807 58.200 -0.088 0.000 0.974 315 S CB -0.065 63.079 63.200 -0.093 0.000 0.800 315 S HN 0.219 nan 8.310 nan 0.000 0.484 316 I N 1.167 121.675 120.570 -0.104 0.000 2.202 316 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 316 I C 2.786 178.841 176.117 -0.104 0.000 1.091 316 I CA 0.889 62.132 61.300 -0.094 0.000 1.368 316 I CB -0.405 37.541 38.000 -0.089 0.000 1.058 316 I HN 0.206 nan 8.210 nan 0.000 0.410 317 Q N 1.195 120.933 119.800 -0.102 0.000 2.047 317 Q HA -0.273 4.067 4.340 -0.000 0.000 0.211 317 Q C 1.933 177.875 176.000 -0.097 0.000 1.005 317 Q CA 2.331 58.075 55.803 -0.099 0.000 0.866 317 Q CB -0.740 27.953 28.738 -0.075 0.000 0.938 317 Q HN 0.651 nan 8.270 nan 0.000 0.414 318 N N 0.002 118.654 118.700 -0.080 0.000 2.069 318 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 318 N C 2.055 177.518 175.510 -0.077 0.000 1.031 318 N CA 0.783 53.791 53.050 -0.069 0.000 0.852 318 N CB -0.198 38.255 38.487 -0.058 0.000 1.018 318 N HN 0.134 nan 8.380 nan 0.000 0.423 319 L N 0.847 122.020 121.223 -0.083 0.000 2.043 319 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 319 L C 2.108 178.913 176.870 -0.109 0.000 1.075 319 L CA 1.162 55.951 54.840 -0.085 0.000 0.752 319 L CB -0.297 41.716 42.059 -0.077 0.000 0.891 319 L HN 0.132 nan 8.230 nan 0.000 0.432 320 V N -0.963 118.861 119.914 -0.149 0.000 2.548 320 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 320 V C 2.323 178.322 176.094 -0.159 0.000 1.055 320 V CA 1.273 63.438 62.300 -0.225 0.000 1.065 320 V CB -0.312 31.250 31.823 -0.435 0.000 0.681 320 V HN 0.483 nan 8.190 nan 0.000 0.462 321 Q N -0.326 119.405 119.800 -0.116 0.000 2.050 321 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 321 Q C 2.087 178.051 176.000 -0.061 0.000 0.980 321 Q CA 1.771 57.531 55.803 -0.072 0.000 0.840 321 Q CB -0.216 28.488 28.738 -0.057 0.000 0.898 321 Q HN 0.567 nan 8.270 nan 0.000 0.424 322 D N 0.659 121.019 120.400 -0.068 0.000 2.190 322 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 322 D C 1.759 178.012 176.300 -0.078 0.000 0.992 322 D CA 0.744 54.706 54.000 -0.064 0.000 0.854 322 D CB -0.102 40.660 40.800 -0.064 0.000 0.936 322 D HN 0.192 nan 8.370 nan 0.000 0.462 323 L N 0.211 121.374 121.223 -0.099 0.000 2.027 323 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 323 L C 2.107 178.922 176.870 -0.092 0.000 1.074 323 L CA 1.223 55.981 54.840 -0.136 0.000 0.745 323 L CB -0.041 41.928 42.059 -0.150 0.000 0.898 323 L HN -0.086 nan 8.230 nan 0.000 0.433 324 K N 0.275 120.652 120.400 -0.038 0.000 2.160 324 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 324 K C 1.094 177.693 176.600 -0.002 0.000 1.047 324 K CA 1.051 57.344 56.287 0.010 0.000 0.930 324 K CB -0.174 32.338 32.500 0.021 0.000 0.720 324 K HN 0.481 nan 8.250 nan 0.000 0.450 325 S N 0.000 115.687 115.700 -0.022 0.000 2.498 325 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 325 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 325 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517