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 1tad_1_C DATA FIRST_RESID 27 DATA SEQUENCE ARTVKLLLLG AGESGKSTIV KQMKIIHQDG YSLEECLEFI AIIYGNTLQS DATA SEQUENCE ILAIVRAMTT LNIQYGDSAR QDDARKLMHM ADTIEEGTMP KEMSDIIQRL DATA SEQUENCE WKDSGIQACF DRASEYQLND SAGYYLSDLE RLVTPGYVPT EQDVLRSRVK DATA SEQUENCE TTGIIETQFS FKDLNFRMFD VGGQRSERKK WIHCFEGVTC IIFIAALSAY DATA SEQUENCE DMVLVEDDEV NRMHESLHLF NSICNHRYFA TTSIVLFLNK KDVFSEKIKK DATA SEQUENCE AHLSICFPDY NGPNTYEDAG NYIKVQFLEL NMRRDVKEIY SHMTCATDTQ DATA SEQUENCE NVKFVFDAVT DIIIKENL 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.541 177.584 -0.072 0.000 1.274 27 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 27 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 28 R N 1.496 121.936 120.500 -0.100 0.000 2.340 28 R HA 0.520 4.860 4.340 -0.000 0.000 0.300 28 R C -1.034 175.167 176.300 -0.164 0.000 1.069 28 R CA 0.476 56.505 56.100 -0.118 0.000 0.984 28 R CB 0.604 30.828 30.300 -0.128 0.000 1.003 28 R HN 0.499 nan 8.270 nan 0.000 0.459 29 T N 3.915 118.387 114.554 -0.136 0.000 2.780 29 T HA 0.254 4.604 4.350 -0.000 0.000 0.294 29 T C -0.604 173.984 174.700 -0.187 0.000 0.949 29 T CA -0.404 61.604 62.100 -0.153 0.000 1.074 29 T CB 1.189 70.009 68.868 -0.079 0.000 0.910 29 T HN 0.274 nan 8.240 nan 0.000 0.501 30 V N 4.570 124.309 119.914 -0.292 0.000 2.409 30 V HA 0.410 4.529 4.120 -0.000 0.000 0.291 30 V C 0.178 176.195 176.094 -0.128 0.000 1.020 30 V CA -0.919 61.206 62.300 -0.292 0.000 0.848 30 V CB 1.604 33.047 31.823 -0.633 0.000 0.990 30 V HN 0.724 nan 8.190 nan 0.000 0.430 31 K N 4.857 125.256 120.400 -0.002 0.000 2.253 31 K HA 0.624 4.944 4.320 -0.000 0.000 0.277 31 K C -1.478 175.210 176.600 0.145 0.000 1.053 31 K CA -0.532 55.836 56.287 0.136 0.000 0.892 31 K CB 0.922 33.525 32.500 0.171 0.000 1.102 31 K HN 0.501 nan 8.250 nan 0.000 0.469 32 L N 4.779 126.123 121.223 0.202 0.000 2.346 32 L HA 0.448 4.788 4.340 -0.000 0.000 0.276 32 L C -1.207 175.774 176.870 0.185 0.000 1.006 32 L CA -0.763 54.181 54.840 0.174 0.000 0.817 32 L CB 1.674 43.874 42.059 0.235 0.000 1.272 32 L HN 0.565 nan 8.230 nan 0.000 0.421 33 L N 4.098 125.365 121.223 0.073 0.000 2.341 33 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 33 L C -0.840 175.989 176.870 -0.068 0.000 1.005 33 L CA -0.123 54.732 54.840 0.025 0.000 0.818 33 L CB 1.692 43.718 42.059 -0.056 0.000 1.259 33 L HN 0.409 nan 8.230 nan 0.000 0.418 34 L N 5.582 126.760 121.223 -0.076 0.000 2.262 34 L HA 0.523 4.862 4.340 -0.000 0.000 0.288 34 L C -0.788 175.944 176.870 -0.230 0.000 1.035 34 L CA -0.176 54.583 54.840 -0.134 0.000 0.820 34 L CB 0.737 42.749 42.059 -0.080 0.000 1.204 34 L HN 0.462 nan 8.230 nan 0.000 0.424 35 L N 2.933 123.991 121.223 -0.276 0.000 2.323 35 L HA 0.975 5.315 4.340 -0.000 0.000 0.265 35 L C 0.180 176.767 176.870 -0.472 0.000 1.012 35 L CA -0.751 53.863 54.840 -0.377 0.000 0.820 35 L CB 2.181 44.089 42.059 -0.253 0.000 1.334 35 L HN 0.650 nan 8.230 nan 0.000 0.427 36 G N 0.144 108.773 108.800 -0.284 0.000 2.347 36 G HA2 0.459 4.419 3.960 -0.000 0.000 0.303 36 G HA3 0.459 4.419 3.960 -0.000 0.000 0.303 36 G C -1.461 173.488 174.900 0.082 0.000 1.481 36 G CA -0.174 44.640 45.100 -0.476 0.000 0.914 36 G HN 0.798 nan 8.290 nan 0.000 0.638 37 A N -0.430 122.449 122.820 0.099 0.000 2.346 37 A HA 0.746 5.065 4.320 -0.000 0.000 0.255 37 A C 1.383 179.041 177.584 0.122 0.000 1.113 37 A CA 0.692 52.834 52.037 0.174 0.000 0.798 37 A CB -0.184 18.924 19.000 0.180 0.000 1.073 37 A HN 2.351 nan 8.150 nan 0.000 0.502 38 G N -1.083 107.787 108.800 0.116 0.000 2.321 38 G HA2 0.378 4.338 3.960 -0.000 0.000 0.237 38 G HA3 0.378 4.338 3.960 -0.000 0.000 0.237 38 G C 0.202 175.143 174.900 0.068 0.000 1.282 38 G CA 0.670 45.825 45.100 0.093 0.000 0.886 38 G HN 0.986 nan 8.290 nan 0.000 0.528 39 E N 0.105 120.342 120.200 0.060 0.000 3.370 39 E HA -0.325 4.024 4.350 -0.000 0.000 0.291 39 E C 1.884 178.503 176.600 0.032 0.000 0.916 39 E CA 0.871 57.297 56.400 0.045 0.000 0.981 39 E CB -1.560 28.165 29.700 0.041 0.000 1.498 39 E HN 0.711 nan 8.360 nan 0.000 0.452 40 S N -0.837 114.877 115.700 0.024 0.000 2.423 40 S HA 0.091 4.560 4.470 -0.000 0.000 0.231 40 S C 1.645 176.247 174.600 0.004 0.000 1.014 40 S CA 0.871 59.075 58.200 0.006 0.000 0.965 40 S CB 0.614 63.794 63.200 -0.033 0.000 0.785 40 S HN 0.973 nan 8.310 nan 0.000 0.495 41 G N 0.716 109.521 108.800 0.007 0.000 2.174 41 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.140 41 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.140 41 G C 0.582 175.492 174.900 0.017 0.000 1.031 41 G CA 0.067 45.176 45.100 0.014 0.000 0.728 41 G HN 0.426 nan 8.290 nan 0.000 0.496 42 K N 0.634 121.035 120.400 0.002 0.000 2.002 42 K HA -0.012 4.308 4.320 -0.000 0.000 0.209 42 K C 2.519 179.125 176.600 0.010 0.000 1.048 42 K CA 1.713 57.996 56.287 -0.007 0.000 0.930 42 K CB -0.241 32.243 32.500 -0.026 0.000 0.714 42 K HN 0.224 nan 8.250 nan 0.000 0.438 43 S N 0.468 116.182 115.700 0.023 0.000 2.423 43 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 43 S C 1.877 176.493 174.600 0.026 0.000 1.014 43 S CA 1.409 59.629 58.200 0.033 0.000 0.965 43 S CB -0.241 62.992 63.200 0.054 0.000 0.785 43 S HN 0.352 nan 8.310 nan 0.000 0.495 44 T N 2.529 117.092 114.554 0.014 0.000 2.812 44 T HA 0.054 4.403 4.350 -0.000 0.000 0.264 44 T C 1.693 176.381 174.700 -0.019 0.000 1.042 44 T CA 0.700 62.796 62.100 -0.007 0.000 1.140 44 T CB -0.184 68.671 68.868 -0.021 0.000 0.870 44 T HN 0.245 nan 8.240 nan 0.000 0.445 45 I N 1.371 121.941 120.570 -0.000 0.000 2.286 45 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 45 I C 2.521 178.597 176.117 -0.069 0.000 1.115 45 I CA 0.957 62.255 61.300 -0.005 0.000 1.392 45 I CB -1.320 36.728 38.000 0.079 0.000 1.065 45 I HN 0.121 nan 8.210 nan 0.000 0.418 46 V N 1.027 120.915 119.914 -0.044 0.000 2.343 46 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 46 V C 2.503 178.547 176.094 -0.084 0.000 1.051 46 V CA 1.656 63.919 62.300 -0.063 0.000 1.036 46 V CB -0.692 31.123 31.823 -0.014 0.000 0.654 46 V HN 0.401 nan 8.190 nan 0.000 0.451 47 K N -0.525 119.860 120.400 -0.025 0.000 2.057 47 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 47 K C 2.298 178.864 176.600 -0.057 0.000 1.049 47 K CA 1.253 57.559 56.287 0.031 0.000 0.931 47 K CB -0.223 32.326 32.500 0.081 0.000 0.714 47 K HN 0.431 nan 8.250 nan 0.000 0.440 48 Q N 0.008 119.736 119.800 -0.120 0.000 2.170 48 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 48 Q C 2.070 177.862 176.000 -0.346 0.000 0.976 48 Q CA 1.092 56.776 55.803 -0.198 0.000 0.858 48 Q CB -0.094 28.534 28.738 -0.183 0.000 0.907 48 Q HN 0.362 nan 8.270 nan 0.000 0.433 49 M N 0.432 119.784 119.600 -0.413 0.000 2.159 49 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 49 M C 2.067 178.025 176.300 -0.571 0.000 1.063 49 M CA 1.300 56.202 55.300 -0.663 0.000 1.110 49 M CB -0.815 31.337 32.600 -0.746 0.000 1.374 49 M HN 0.128 nan 8.290 nan 0.000 0.411 50 K N 0.731 120.900 120.400 -0.386 0.000 2.057 50 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 50 K C 1.887 178.274 176.600 -0.354 0.000 1.050 50 K CA 1.090 57.161 56.287 -0.360 0.000 0.935 50 K CB -0.009 32.248 32.500 -0.405 0.000 0.715 50 K HN 0.225 nan 8.250 nan 0.000 0.439 51 I N 0.788 121.183 120.570 -0.292 0.000 2.163 51 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 51 I C 2.229 178.162 176.117 -0.306 0.000 1.081 51 I CA 1.263 62.431 61.300 -0.220 0.000 1.353 51 I CB -0.143 37.785 38.000 -0.121 0.000 1.054 51 I HN 0.177 nan 8.210 nan 0.000 0.407 52 I N -0.391 119.907 120.570 -0.453 0.000 2.277 52 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 52 I C 1.760 177.382 176.117 -0.824 0.000 1.094 52 I CA 1.466 62.367 61.300 -0.664 0.000 1.393 52 I CB -0.317 37.142 38.000 -0.901 0.000 1.078 52 I HN 0.236 nan 8.210 nan 0.000 0.417 53 H N -0.896 117.850 119.070 -0.540 0.000 2.652 53 H HA 0.271 4.827 4.556 -0.000 0.000 0.274 53 H C 0.548 175.705 175.328 -0.285 0.000 1.021 53 H CA -0.182 55.570 56.048 -0.493 0.000 1.187 53 H CB 0.531 29.770 29.762 -0.872 0.000 1.505 53 H HN 0.323 nan 8.280 nan 0.000 0.530 54 Q N -0.448 119.226 119.800 -0.210 0.000 3.321 54 Q HA 0.165 4.505 4.340 -0.000 0.000 0.257 54 Q C -0.038 175.880 176.000 -0.137 0.000 1.041 54 Q CA -0.771 54.953 55.803 -0.130 0.000 0.789 54 Q CB 0.945 29.588 28.738 -0.157 0.000 2.366 54 Q HN 0.138 nan 8.270 nan 0.000 0.416 55 D N -0.036 120.286 120.400 -0.129 0.000 2.325 55 D HA 0.200 4.839 4.640 -0.000 0.000 0.225 55 D C 0.537 176.756 176.300 -0.135 0.000 1.096 55 D CA 0.764 54.698 54.000 -0.110 0.000 0.844 55 D CB 0.245 40.999 40.800 -0.076 0.000 0.925 55 D HN 0.678 nan 8.370 nan 0.000 0.513 56 G N 0.551 109.230 108.800 -0.203 0.000 2.698 56 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.233 56 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.233 56 G C -0.759 173.980 174.900 -0.268 0.000 1.352 56 G CA -0.749 44.229 45.100 -0.204 0.000 0.879 56 G HN 0.211 nan 8.290 nan 0.000 0.567 57 Y N 1.172 121.425 120.300 -0.078 0.000 2.308 57 Y HA 0.543 5.093 4.550 -0.000 0.000 0.329 57 Y C 1.320 177.197 175.900 -0.039 0.000 1.111 57 Y CA 0.198 58.268 58.100 -0.050 0.000 1.179 57 Y CB 1.698 40.115 38.460 -0.072 0.000 1.201 57 Y HN 0.895 nan 8.280 nan 0.000 0.483 58 S N 2.414 118.182 115.700 0.115 0.000 2.652 58 S HA 0.173 4.642 4.470 -0.000 0.000 0.270 58 S C 0.864 175.509 174.600 0.074 0.000 1.243 58 S CA -0.818 57.419 58.200 0.061 0.000 0.999 58 S CB 1.062 64.282 63.200 0.033 0.000 0.973 58 S HN 0.742 nan 8.310 nan 0.000 0.544 59 L N 0.987 122.229 121.223 0.031 0.000 2.013 59 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 59 L C 2.234 179.115 176.870 0.018 0.000 1.073 59 L CA 2.111 56.957 54.840 0.010 0.000 0.753 59 L CB -1.346 40.708 42.059 -0.008 0.000 0.890 59 L HN 0.827 nan 8.230 nan 0.000 0.432 60 E N 0.009 120.223 120.200 0.024 0.000 2.110 60 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 60 E C 2.139 178.772 176.600 0.055 0.000 0.988 60 E CA 1.568 57.982 56.400 0.023 0.000 0.804 60 E CB -0.209 29.500 29.700 0.015 0.000 0.745 60 E HN 0.631 nan 8.360 nan 0.000 0.458 61 E N -0.419 119.847 120.200 0.110 0.000 2.072 61 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 61 E C 2.079 178.860 176.600 0.302 0.000 0.985 61 E CA 1.183 57.713 56.400 0.216 0.000 0.801 61 E CB -0.167 29.729 29.700 0.327 0.000 0.750 61 E HN 0.284 nan 8.360 nan 0.000 0.452 62 C N 0.837 120.254 119.300 0.195 0.000 2.429 62 C HA -0.115 4.344 4.460 -0.000 0.000 0.277 62 C C 2.577 177.620 174.990 0.089 0.000 1.262 62 C CA 0.459 59.539 59.018 0.103 0.000 1.733 62 C CB -0.956 26.749 27.740 -0.059 0.000 2.010 62 C HN 0.405 nan 8.230 nan 0.000 0.483 63 L N 0.679 121.911 121.223 0.015 0.000 2.127 63 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 63 L C 2.600 179.447 176.870 -0.038 0.000 1.089 63 L CA 1.213 56.027 54.840 -0.043 0.000 0.757 63 L CB -0.730 41.302 42.059 -0.044 0.000 0.899 63 L HN 0.359 nan 8.230 nan 0.000 0.434 64 E N -0.206 119.982 120.200 -0.019 0.000 2.338 64 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 64 E C 1.932 178.391 176.600 -0.236 0.000 1.007 64 E CA 1.090 57.407 56.400 -0.137 0.000 0.849 64 E CB -0.084 29.497 29.700 -0.199 0.000 0.774 64 E HN 0.483 nan 8.360 nan 0.000 0.506 65 F N 0.082 119.963 119.950 -0.114 0.000 2.743 65 F HA 0.106 4.633 4.527 -0.000 0.000 0.297 65 F C 2.079 177.776 175.800 -0.173 0.000 1.131 65 F CA 0.036 57.960 58.000 -0.126 0.000 1.426 65 F CB -0.181 38.735 39.000 -0.140 0.000 1.116 65 F HN -0.054 nan 8.300 nan 0.000 0.583 66 I N 0.104 120.623 120.570 -0.084 0.000 2.151 66 I HA -0.374 3.795 4.170 -0.000 0.000 0.243 66 I C 2.694 178.570 176.117 -0.402 0.000 1.080 66 I CA 1.460 62.578 61.300 -0.304 0.000 1.339 66 I CB -0.735 37.068 38.000 -0.329 0.000 1.039 66 I HN 0.129 nan 8.210 nan 0.000 0.409 67 A N 0.880 123.579 122.820 -0.201 0.000 1.902 67 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 67 A C 2.287 179.840 177.584 -0.052 0.000 1.181 67 A CA 1.558 53.543 52.037 -0.086 0.000 0.623 67 A CB -0.823 18.145 19.000 -0.053 0.000 0.818 67 A HN 0.416 nan 8.150 nan 0.000 0.443 68 I N -0.532 119.998 120.570 -0.068 0.000 2.252 68 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 68 I C 2.287 178.391 176.117 -0.023 0.000 1.102 68 I CA 1.253 62.541 61.300 -0.019 0.000 1.385 68 I CB -0.318 37.687 38.000 0.009 0.000 1.064 68 I HN 0.294 nan 8.210 nan 0.000 0.414 69 I N -0.334 120.184 120.570 -0.086 0.000 2.252 69 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 69 I C 2.456 178.463 176.117 -0.183 0.000 1.102 69 I CA 1.376 62.516 61.300 -0.268 0.000 1.385 69 I CB -0.420 37.418 38.000 -0.271 0.000 1.064 69 I HN 0.161 nan 8.210 nan 0.000 0.414 70 Y N 1.080 121.288 120.300 -0.153 0.000 2.274 70 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 70 Y C 2.576 178.414 175.900 -0.102 0.000 1.145 70 Y CA 0.834 58.854 58.100 -0.133 0.000 1.203 70 Y CB -1.560 36.856 38.460 -0.072 0.000 0.984 70 Y HN 0.126 nan 8.280 nan 0.000 0.533 71 G N 0.044 108.896 108.800 0.086 0.000 2.404 71 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 71 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 71 G C 1.684 176.606 174.900 0.038 0.000 1.174 71 G CA 0.808 45.938 45.100 0.050 0.000 0.780 71 G HN 0.289 nan 8.290 nan 0.000 0.537 72 N N 0.729 119.444 118.700 0.024 0.000 2.069 72 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 72 N C 2.370 177.922 175.510 0.071 0.000 1.031 72 N CA 1.812 54.904 53.050 0.069 0.000 0.852 72 N CB -0.968 37.591 38.487 0.120 0.000 1.018 72 N HN 0.239 nan 8.380 nan 0.000 0.423 73 T N 2.393 116.934 114.554 -0.021 0.000 2.720 73 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 73 T C 1.960 176.661 174.700 0.002 0.000 1.037 73 T CA 0.498 62.589 62.100 -0.015 0.000 1.144 73 T CB -0.273 68.533 68.868 -0.104 0.000 0.864 73 T HN 0.165 nan 8.240 nan 0.000 0.444 74 L N 0.830 122.053 121.223 -0.000 0.000 2.027 74 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 74 L C 2.676 179.570 176.870 0.040 0.000 1.074 74 L CA 1.567 56.410 54.840 0.006 0.000 0.745 74 L CB -0.422 41.636 42.059 -0.000 0.000 0.898 74 L HN 0.244 nan 8.230 nan 0.000 0.433 75 Q N -0.504 119.330 119.800 0.057 0.000 2.170 75 Q HA -0.135 4.204 4.340 -0.000 0.000 0.203 75 Q C 2.286 178.351 176.000 0.109 0.000 0.976 75 Q CA 1.553 57.403 55.803 0.079 0.000 0.858 75 Q CB -0.351 28.436 28.738 0.081 0.000 0.907 75 Q HN 0.477 nan 8.270 nan 0.000 0.433 76 S N 1.089 116.861 115.700 0.120 0.000 2.343 76 S HA -0.127 4.343 4.470 -0.000 0.000 0.219 76 S C 1.923 176.627 174.600 0.173 0.000 1.033 76 S CA 1.016 59.313 58.200 0.161 0.000 1.014 76 S CB -0.290 63.002 63.200 0.154 0.000 0.915 76 S HN 0.283 nan 8.310 nan 0.000 0.435 77 I N 1.433 122.077 120.570 0.122 0.000 2.286 77 I HA -0.086 4.083 4.170 -0.000 0.000 0.248 77 I C 1.800 177.994 176.117 0.128 0.000 1.115 77 I CA 0.922 62.306 61.300 0.139 0.000 1.392 77 I CB -0.365 37.692 38.000 0.095 0.000 1.065 77 I HN 0.124 nan 8.210 nan 0.000 0.418 78 L N 0.642 121.924 121.223 0.099 0.000 2.046 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 78 L C 2.588 179.507 176.870 0.082 0.000 1.077 78 L CA 2.145 57.034 54.840 0.081 0.000 0.747 78 L CB -1.494 40.605 42.059 0.066 0.000 0.896 78 L HN 0.339 nan 8.230 nan 0.000 0.432 79 A N -0.599 122.291 122.820 0.118 0.000 1.877 79 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 79 A C 2.291 179.901 177.584 0.044 0.000 1.186 79 A CA 1.872 53.987 52.037 0.130 0.000 0.620 79 A CB -0.708 18.444 19.000 0.254 0.000 0.822 79 A HN 0.405 nan 8.150 nan 0.000 0.443 80 I N -0.512 120.147 120.570 0.149 0.000 2.226 80 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 80 I C 2.351 178.457 176.117 -0.018 0.000 1.100 80 I CA 1.065 62.425 61.300 0.100 0.000 1.374 80 I CB -0.414 37.758 38.000 0.285 0.000 1.057 80 I HN 0.146 nan 8.210 nan 0.000 0.413 81 V N 0.720 120.666 119.914 0.054 0.000 2.255 81 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 81 V C 2.651 178.739 176.094 -0.010 0.000 1.051 81 V CA 1.942 64.281 62.300 0.066 0.000 1.018 81 V CB -0.699 31.193 31.823 0.115 0.000 0.641 81 V HN 0.324 nan 8.190 nan 0.000 0.445 82 R N 0.239 120.720 120.500 -0.032 0.000 2.096 82 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 82 R C 2.270 178.479 176.300 -0.151 0.000 1.139 82 R CA 1.749 57.812 56.100 -0.061 0.000 0.952 82 R CB -0.880 29.393 30.300 -0.044 0.000 0.854 82 R HN 0.539 nan 8.270 nan 0.000 0.436 83 A N -0.076 122.559 122.820 -0.308 0.000 2.070 83 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 83 A C 1.911 179.324 177.584 -0.285 0.000 1.159 83 A CA 1.352 53.108 52.037 -0.467 0.000 0.656 83 A CB -0.395 17.911 19.000 -1.158 0.000 0.800 83 A HN 0.191 nan 8.150 nan 0.000 0.453 84 M N -0.392 119.072 119.600 -0.225 0.000 2.080 84 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 84 M C 2.189 178.387 176.300 -0.171 0.000 1.068 84 M CA 2.222 57.381 55.300 -0.235 0.000 1.109 84 M CB -2.009 30.389 32.600 -0.338 0.000 1.342 84 M HN 0.446 nan 8.290 nan 0.000 0.405 85 T N 0.339 114.824 114.554 -0.116 0.000 2.668 85 T HA -0.099 4.251 4.350 -0.000 0.000 0.262 85 T C 1.845 176.504 174.700 -0.069 0.000 1.045 85 T CA 2.049 64.108 62.100 -0.069 0.000 1.152 85 T CB -0.531 68.317 68.868 -0.034 0.000 0.864 85 T HN 0.383 nan 8.240 nan 0.000 0.419 86 T N 2.689 117.195 114.554 -0.081 0.000 2.653 86 T HA -0.081 4.268 4.350 -0.000 0.000 0.268 86 T C 1.705 176.372 174.700 -0.056 0.000 1.035 86 T CA 1.195 63.255 62.100 -0.065 0.000 1.154 86 T CB -0.490 68.327 68.868 -0.085 0.000 0.862 86 T HN 0.272 nan 8.240 nan 0.000 0.441 87 L N 0.784 121.959 121.223 -0.080 0.000 2.592 87 L HA 0.260 4.600 4.340 -0.000 0.000 0.227 87 L C 0.704 177.541 176.870 -0.054 0.000 1.127 87 L CA -0.181 54.628 54.840 -0.052 0.000 0.884 87 L CB -0.560 41.471 42.059 -0.046 0.000 1.065 87 L HN 0.298 nan 8.230 nan 0.000 0.457 88 N N 1.629 120.289 118.700 -0.066 0.000 2.696 88 N HA -0.222 4.518 4.740 -0.000 0.000 0.256 88 N C -0.792 174.672 175.510 -0.077 0.000 1.031 88 N CA 0.453 53.466 53.050 -0.062 0.000 0.730 88 N CB -1.133 37.331 38.487 -0.038 0.000 0.894 88 N HN 0.354 nan 8.380 nan 0.000 0.544 89 I N 1.174 121.672 120.570 -0.120 0.000 2.389 89 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 89 I C 0.665 176.653 176.117 -0.216 0.000 0.999 89 I CA -0.776 60.439 61.300 -0.142 0.000 1.129 89 I CB 1.578 39.489 38.000 -0.148 0.000 1.288 89 I HN 0.163 nan 8.210 nan 0.000 0.444 90 Q N 4.317 124.025 119.800 -0.153 0.000 2.312 90 Q HA 0.340 4.680 4.340 -0.000 0.000 0.236 90 Q C -1.130 174.767 176.000 -0.170 0.000 0.965 90 Q CA -0.562 55.159 55.803 -0.137 0.000 0.894 90 Q CB 1.453 30.174 28.738 -0.028 0.000 1.225 90 Q HN 0.399 nan 8.270 nan 0.000 0.478 91 Y N -0.609 119.683 120.300 -0.013 0.000 2.357 91 Y HA 0.048 4.598 4.550 -0.000 0.000 0.340 91 Y C 1.540 177.430 175.900 -0.018 0.000 1.260 91 Y CA 0.532 58.623 58.100 -0.015 0.000 1.425 91 Y CB 0.448 38.901 38.460 -0.013 0.000 1.326 91 Y HN 0.854 nan 8.280 nan 0.000 0.580 92 G N 0.320 109.208 108.800 0.147 0.000 2.404 92 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 92 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 92 G C -0.066 174.874 174.900 0.067 0.000 1.174 92 G CA 0.591 45.732 45.100 0.068 0.000 0.780 92 G HN 0.559 nan 8.290 nan 0.000 0.537 93 D N -0.533 119.914 120.400 0.078 0.000 2.391 93 D HA 0.289 4.929 4.640 -0.000 0.000 0.245 93 D C 1.285 177.602 176.300 0.028 0.000 1.069 93 D CA -0.001 54.020 54.000 0.035 0.000 0.831 93 D CB 1.952 42.755 40.800 0.005 0.000 1.204 93 D HN 0.194 nan 8.370 nan 0.000 0.503 94 S N 1.484 117.196 115.700 0.020 0.000 2.420 94 S HA -0.222 4.248 4.470 -0.000 0.000 0.237 94 S C 1.896 176.448 174.600 -0.079 0.000 1.023 94 S CA 0.977 59.177 58.200 -0.000 0.000 0.991 94 S CB -0.075 63.130 63.200 0.008 0.000 0.792 94 S HN 0.525 nan 8.310 nan 0.000 0.488 95 A N 2.468 125.243 122.820 -0.076 0.000 2.019 95 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 95 A C 2.289 179.768 177.584 -0.174 0.000 1.164 95 A CA 1.040 53.018 52.037 -0.098 0.000 0.644 95 A CB -0.474 18.488 19.000 -0.064 0.000 0.805 95 A HN 0.411 nan 8.150 nan 0.000 0.449 96 R N -0.344 120.007 120.500 -0.249 0.000 2.152 96 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 96 R C 2.184 178.048 176.300 -0.725 0.000 1.117 96 R CA 1.417 57.266 56.100 -0.419 0.000 0.981 96 R CB -0.752 29.306 30.300 -0.404 0.000 0.870 96 R HN 0.858 nan 8.270 nan 0.000 0.451 97 Q N 0.892 120.240 119.800 -0.753 0.000 2.096 97 Q HA -0.207 4.132 4.340 -0.000 0.000 0.204 97 Q C 1.413 177.252 176.000 -0.269 0.000 0.982 97 Q CA 2.034 57.489 55.803 -0.580 0.000 0.850 97 Q CB -0.074 28.536 28.738 -0.214 0.000 0.901 97 Q HN 0.188 nan 8.270 nan 0.000 0.422 98 D N 0.119 120.403 120.400 -0.193 0.000 2.097 98 D HA -0.171 4.468 4.640 -0.000 0.000 0.197 98 D C 1.339 177.578 176.300 -0.102 0.000 0.984 98 D CA 1.505 55.439 54.000 -0.110 0.000 0.826 98 D CB -0.119 40.630 40.800 -0.085 0.000 0.973 98 D HN 0.252 nan 8.370 nan 0.000 0.460 99 D N 0.025 120.346 120.400 -0.132 0.000 2.092 99 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 99 D C 2.031 178.287 176.300 -0.073 0.000 0.994 99 D CA 1.638 55.581 54.000 -0.094 0.000 0.828 99 D CB -0.665 40.072 40.800 -0.105 0.000 0.963 99 D HN 0.308 nan 8.370 nan 0.000 0.450 100 A N 1.000 123.750 122.820 -0.116 0.000 1.892 100 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 100 A C 2.218 179.805 177.584 0.004 0.000 1.188 100 A CA 2.042 54.060 52.037 -0.031 0.000 0.631 100 A CB -0.628 18.368 19.000 -0.007 0.000 0.822 100 A HN 0.158 nan 8.150 nan 0.000 0.447 101 R N 0.356 120.848 120.500 -0.014 0.000 2.081 101 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 101 R C 2.241 178.559 176.300 0.029 0.000 1.131 101 R CA 1.849 57.955 56.100 0.010 0.000 0.960 101 R CB -0.261 30.035 30.300 -0.007 0.000 0.856 101 R HN 0.722 nan 8.270 nan 0.000 0.436 102 K N 0.066 120.476 120.400 0.017 0.000 2.288 102 K HA -0.125 4.195 4.320 -0.000 0.000 0.201 102 K C 1.995 178.625 176.600 0.050 0.000 1.048 102 K CA 0.911 57.227 56.287 0.047 0.000 0.956 102 K CB -0.265 32.250 32.500 0.024 0.000 0.746 102 K HN 0.151 nan 8.250 nan 0.000 0.461 103 L N 1.317 122.555 121.223 0.025 0.000 2.056 103 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 103 L C 2.289 179.177 176.870 0.030 0.000 1.078 103 L CA 1.460 56.310 54.840 0.017 0.000 0.749 103 L CB -0.310 41.758 42.059 0.016 0.000 0.901 103 L HN 0.136 nan 8.230 nan 0.000 0.433 104 M N -1.162 118.469 119.600 0.050 0.000 2.159 104 M HA -0.246 4.234 4.480 -0.000 0.000 0.263 104 M C 2.384 178.739 176.300 0.090 0.000 1.063 104 M CA 1.803 57.140 55.300 0.061 0.000 1.110 104 M CB -1.592 31.047 32.600 0.064 0.000 1.374 104 M HN 0.529 nan 8.290 nan 0.000 0.411 105 H N -0.102 118.967 119.070 -0.001 0.000 2.363 105 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 105 H C 2.058 177.384 175.328 -0.005 0.000 1.074 105 H CA 1.264 57.311 56.048 -0.003 0.000 1.354 105 H CB 0.181 29.939 29.762 -0.006 0.000 1.397 105 H HN 0.281 nan 8.280 nan 0.000 0.516 106 M N 0.394 119.941 119.600 -0.089 0.000 2.108 106 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 106 M C 2.836 179.062 176.300 -0.124 0.000 1.066 106 M CA 1.363 56.573 55.300 -0.150 0.000 1.107 106 M CB -0.309 32.250 32.600 -0.069 0.000 1.356 106 M HN 0.359 nan 8.290 nan 0.000 0.406 107 A N 1.586 124.369 122.820 -0.062 0.000 1.884 107 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 107 A C 1.429 178.984 177.584 -0.048 0.000 1.197 107 A CA 2.488 54.503 52.037 -0.037 0.000 0.637 107 A CB -1.252 17.746 19.000 -0.003 0.000 0.827 107 A HN 0.708 nan 8.150 nan 0.000 0.450 108 D N -2.592 117.774 120.400 -0.057 0.000 2.325 108 D HA 0.127 4.766 4.640 -0.000 0.000 0.234 108 D C 0.913 177.154 176.300 -0.098 0.000 1.122 108 D CA 0.995 54.966 54.000 -0.049 0.000 0.850 108 D CB 0.116 40.914 40.800 -0.004 0.000 0.921 108 D HN 0.287 nan 8.370 nan 0.000 0.513 109 T N -0.358 114.105 114.554 -0.153 0.000 3.028 109 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 109 T C 1.023 175.660 174.700 -0.104 0.000 0.979 109 T CA -0.291 61.706 62.100 -0.172 0.000 1.004 109 T CB 0.198 68.872 68.868 -0.324 0.000 1.120 109 T HN 0.322 nan 8.240 nan 0.000 0.482 110 I N 0.629 121.145 120.570 -0.089 0.000 3.004 110 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 110 I C 0.343 176.438 176.117 -0.036 0.000 1.144 110 I CA -0.744 60.521 61.300 -0.059 0.000 1.353 110 I CB 0.569 38.535 38.000 -0.056 0.000 1.417 110 I HN -0.018 nan 8.210 nan 0.000 0.602 111 E N 3.615 123.801 120.200 -0.023 0.000 2.316 111 E HA 0.053 4.403 4.350 -0.000 0.000 0.275 111 E C -0.343 176.258 176.600 0.002 0.000 1.029 111 E CA -0.522 55.873 56.400 -0.009 0.000 0.871 111 E CB 0.655 30.354 29.700 -0.001 0.000 1.022 111 E HN 0.750 nan 8.360 nan 0.000 0.418 112 E N 3.060 123.263 120.200 0.004 0.000 2.502 112 E HA 0.045 4.395 4.350 -0.000 0.000 0.261 112 E C 0.724 177.343 176.600 0.031 0.000 0.974 112 E CA 0.420 56.828 56.400 0.014 0.000 0.936 112 E CB 0.390 30.096 29.700 0.010 0.000 0.926 112 E HN 0.777 nan 8.360 nan 0.000 0.459 113 G N 2.627 111.458 108.800 0.052 0.000 2.179 113 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 113 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 113 G C 0.319 175.334 174.900 0.191 0.000 0.977 113 G CA 0.520 45.677 45.100 0.094 0.000 0.641 113 G HN 1.095 nan 8.290 nan 0.000 0.533 114 T N -2.732 111.896 114.554 0.123 0.000 2.944 114 T HA 0.746 5.096 4.350 -0.000 0.000 0.284 114 T C -0.050 174.609 174.700 -0.067 0.000 1.010 114 T CA -0.183 61.984 62.100 0.110 0.000 1.025 114 T CB 2.129 71.022 68.868 0.042 0.000 1.079 114 T HN 0.824 nan 8.240 nan 0.000 0.516 115 M N 2.914 122.356 119.600 -0.265 0.000 2.073 115 M HA 0.375 4.855 4.480 -0.000 0.000 0.218 115 M C -2.795 173.324 176.300 -0.303 0.000 0.949 115 M CA -2.270 52.755 55.300 -0.458 0.000 0.722 115 M CB 1.047 32.983 32.600 -1.107 0.000 1.762 115 M HN 0.458 nan 8.290 nan 0.000 0.348 116 P HA 0.105 nan 4.420 nan 0.000 0.272 116 P C 0.113 177.343 177.300 -0.118 0.000 1.223 116 P CA -0.014 63.017 63.100 -0.115 0.000 0.784 116 P CB 1.016 32.668 31.700 -0.079 0.000 0.923 117 K N 1.511 121.857 120.400 -0.089 0.000 2.113 117 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 117 K C 1.869 178.428 176.600 -0.069 0.000 1.047 117 K CA 1.783 58.023 56.287 -0.078 0.000 0.928 117 K CB -0.057 32.411 32.500 -0.054 0.000 0.716 117 K HN 0.498 nan 8.250 nan 0.000 0.446 118 E N 0.252 120.416 120.200 -0.059 0.000 2.110 118 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 118 E C 2.006 178.574 176.600 -0.054 0.000 0.988 118 E CA 1.298 57.669 56.400 -0.048 0.000 0.804 118 E CB -0.024 29.653 29.700 -0.038 0.000 0.745 118 E HN 0.375 nan 8.360 nan 0.000 0.458 119 M N -0.047 119.510 119.600 -0.072 0.000 2.160 119 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 119 M C 2.162 178.411 176.300 -0.086 0.000 1.073 119 M CA 1.562 56.815 55.300 -0.077 0.000 1.142 119 M CB 0.121 32.662 32.600 -0.098 0.000 1.358 119 M HN 0.021 nan 8.290 nan 0.000 0.422 120 S N 1.082 116.712 115.700 -0.116 0.000 2.359 120 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 120 S C 1.402 175.956 174.600 -0.076 0.000 1.035 120 S CA 1.672 59.799 58.200 -0.122 0.000 1.018 120 S CB -0.846 62.265 63.200 -0.150 0.000 0.876 120 S HN 0.530 nan 8.310 nan 0.000 0.448 121 D N 1.448 121.811 120.400 -0.062 0.000 2.123 121 D HA -0.043 4.596 4.640 -0.000 0.000 0.196 121 D C 1.855 178.138 176.300 -0.027 0.000 0.992 121 D CA 0.871 54.847 54.000 -0.040 0.000 0.833 121 D CB -0.359 40.419 40.800 -0.037 0.000 0.954 121 D HN 0.376 nan 8.370 nan 0.000 0.455 122 I N 0.578 121.130 120.570 -0.030 0.000 2.163 122 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 122 I C 2.425 178.542 176.117 0.000 0.000 1.081 122 I CA 0.676 61.964 61.300 -0.020 0.000 1.353 122 I CB -0.128 37.858 38.000 -0.023 0.000 1.054 122 I HN -0.059 nan 8.210 nan 0.000 0.407 123 I N 0.290 120.857 120.570 -0.005 0.000 2.208 123 I HA -0.342 3.827 4.170 -0.000 0.000 0.245 123 I C 2.646 178.800 176.117 0.063 0.000 1.097 123 I CA 1.359 62.673 61.300 0.022 0.000 1.363 123 I CB -0.384 37.601 38.000 -0.026 0.000 1.051 123 I HN 0.296 nan 8.210 nan 0.000 0.413 124 Q N 1.091 120.907 119.800 0.027 0.000 2.030 124 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 124 Q C 2.322 178.376 176.000 0.090 0.000 0.986 124 Q CA 1.854 57.690 55.803 0.055 0.000 0.843 124 Q CB -0.073 28.670 28.738 0.007 0.000 0.904 124 Q HN 0.323 nan 8.270 nan 0.000 0.420 125 R N -0.510 120.018 120.500 0.047 0.000 2.081 125 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 125 R C 2.405 178.736 176.300 0.052 0.000 1.131 125 R CA 1.405 57.525 56.100 0.033 0.000 0.960 125 R CB -0.438 29.863 30.300 0.001 0.000 0.856 125 R HN 0.300 nan 8.270 nan 0.000 0.436 126 L N -0.404 120.865 121.223 0.076 0.000 2.017 126 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 126 L C 2.502 179.460 176.870 0.146 0.000 1.073 126 L CA 1.257 56.164 54.840 0.111 0.000 0.745 126 L CB -0.598 41.541 42.059 0.132 0.000 0.894 126 L HN 0.444 nan 8.230 nan 0.000 0.432 127 W N 1.716 123.006 121.300 -0.017 0.000 2.331 127 W HA -0.248 4.412 4.660 -0.000 0.000 0.291 127 W C 1.968 178.461 176.519 -0.044 0.000 1.214 127 W CA 1.499 58.813 57.345 -0.052 0.000 1.228 127 W CB 0.036 29.445 29.460 -0.085 0.000 1.135 127 W HN 0.162 nan 8.180 nan 0.000 0.537 128 K N -0.029 120.342 120.400 -0.048 0.000 2.459 128 K HA -0.084 4.235 4.320 -0.000 0.000 0.193 128 K C 0.074 176.600 176.600 -0.124 0.000 1.030 128 K CA 0.254 56.465 56.287 -0.128 0.000 1.026 128 K CB -0.268 32.219 32.500 -0.021 0.000 0.809 128 K HN -0.012 nan 8.250 nan 0.000 0.504 129 D N 0.346 120.700 120.400 -0.078 0.000 2.389 129 D HA -0.032 4.608 4.640 -0.000 0.000 0.247 129 D C 1.102 177.360 176.300 -0.069 0.000 1.128 129 D CA -0.055 53.929 54.000 -0.026 0.000 0.884 129 D CB 1.118 41.966 40.800 0.080 0.000 1.194 129 D HN 0.023 nan 8.370 nan 0.000 0.441 130 S N 2.065 117.738 115.700 -0.046 0.000 2.382 130 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 130 S C 2.083 176.654 174.600 -0.048 0.000 1.027 130 S CA 0.795 58.961 58.200 -0.057 0.000 0.991 130 S CB -0.636 62.543 63.200 -0.035 0.000 0.823 130 S HN 0.586 nan 8.310 nan 0.000 0.469 131 G N 2.357 111.143 108.800 -0.024 0.000 2.421 131 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.216 131 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.216 131 G C 1.402 176.254 174.900 -0.080 0.000 1.171 131 G CA 0.908 45.969 45.100 -0.065 0.000 0.775 131 G HN 0.445 nan 8.290 nan 0.000 0.543 132 I N 0.807 121.354 120.570 -0.038 0.000 2.163 132 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 132 I C 2.904 179.001 176.117 -0.033 0.000 1.085 132 I CA 1.151 62.443 61.300 -0.013 0.000 1.347 132 I CB -0.907 37.117 38.000 0.040 0.000 1.044 132 I HN 0.211 nan 8.210 nan 0.000 0.408 133 Q N 0.417 120.141 119.800 -0.127 0.000 2.084 133 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 133 Q C 2.404 178.425 176.000 0.034 0.000 0.978 133 Q CA 1.862 57.591 55.803 -0.124 0.000 0.844 133 Q CB -0.519 28.094 28.738 -0.208 0.000 0.898 133 Q HN 0.552 nan 8.270 nan 0.000 0.426 134 A N 0.144 122.963 122.820 -0.002 0.000 1.933 134 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 134 A C 2.515 180.124 177.584 0.042 0.000 1.175 134 A CA 1.579 53.620 52.037 0.007 0.000 0.628 134 A CB -1.146 17.840 19.000 -0.022 0.000 0.814 134 A HN 0.517 nan 8.150 nan 0.000 0.444 135 C N -1.648 117.685 119.300 0.055 0.000 2.446 135 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 135 C C 2.403 177.549 174.990 0.261 0.000 1.275 135 C CA 1.051 60.133 59.018 0.107 0.000 1.727 135 C CB -1.552 26.206 27.740 0.031 0.000 2.010 135 C HN 0.656 nan 8.230 nan 0.000 0.486 136 F N 2.385 122.399 119.950 0.107 0.000 2.126 136 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 136 F C 1.956 177.813 175.800 0.096 0.000 1.096 136 F CA 2.361 60.454 58.000 0.155 0.000 1.255 136 F CB -0.724 38.321 39.000 0.074 0.000 0.997 136 F HN 0.258 nan 8.300 nan 0.000 0.479 137 D N 0.109 120.476 120.400 -0.056 0.000 2.263 137 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 137 D C 1.685 177.891 176.300 -0.157 0.000 0.971 137 D CA 1.053 54.945 54.000 -0.179 0.000 0.867 137 D CB -0.356 40.410 40.800 -0.056 0.000 0.929 137 D HN 0.401 nan 8.370 nan 0.000 0.492 138 R N 0.325 120.798 120.500 -0.044 0.000 2.480 138 R HA 0.351 4.691 4.340 -0.000 0.000 0.277 138 R C 1.599 177.860 176.300 -0.066 0.000 1.008 138 R CA -0.056 56.037 56.100 -0.012 0.000 1.090 138 R CB 0.358 30.706 30.300 0.080 0.000 1.234 138 R HN -0.014 nan 8.270 nan 0.000 0.549 139 A N 1.176 123.822 122.820 -0.291 0.000 2.032 139 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 139 A C 2.156 179.324 177.584 -0.694 0.000 1.165 139 A CA 2.048 53.629 52.037 -0.759 0.000 0.645 139 A CB -0.355 18.316 19.000 -0.549 0.000 0.807 139 A HN 0.437 nan 8.150 nan 0.000 0.453 140 S N -0.247 115.229 115.700 -0.373 0.000 2.474 140 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 140 S C 1.254 175.739 174.600 -0.190 0.000 0.997 140 S CA 1.172 59.211 58.200 -0.269 0.000 0.949 140 S CB -0.368 62.700 63.200 -0.221 0.000 0.766 140 S HN 0.712 nan 8.310 nan 0.000 0.517 141 E N 0.220 120.340 120.200 -0.134 0.000 2.502 141 E HA 0.145 4.495 4.350 -0.000 0.000 0.194 141 E C -0.002 176.690 176.600 0.153 0.000 1.062 141 E CA 0.174 56.594 56.400 0.033 0.000 0.867 141 E CB 0.065 29.831 29.700 0.111 0.000 0.888 141 E HN 0.932 nan 8.360 nan 0.000 0.510 142 Y N -2.558 117.733 120.300 -0.014 0.000 2.896 142 Y HA 0.458 5.008 4.550 -0.000 0.000 0.317 142 Y C -1.003 174.903 175.900 0.009 0.000 1.444 142 Y CA -1.567 56.535 58.100 0.004 0.000 1.084 142 Y CB 0.572 39.041 38.460 0.016 0.000 1.382 142 Y HN -0.387 nan 8.280 nan 0.000 0.471 143 Q N 1.668 121.564 119.800 0.160 0.000 2.314 143 Q HA 0.569 4.909 4.340 -0.000 0.000 0.259 143 Q C -1.690 174.371 176.000 0.102 0.000 0.951 143 Q CA -0.508 55.328 55.803 0.054 0.000 0.909 143 Q CB 2.182 30.971 28.738 0.085 0.000 1.236 143 Q HN 0.734 nan 8.270 nan 0.000 0.444 144 L N 2.717 123.932 121.223 -0.013 0.000 2.445 144 L HA 0.433 4.773 4.340 -0.000 0.000 0.262 144 L C -1.099 175.809 176.870 0.064 0.000 0.974 144 L CA -0.491 54.391 54.840 0.069 0.000 0.822 144 L CB 1.955 44.022 42.059 0.014 0.000 1.339 144 L HN 0.418 nan 8.230 nan 0.000 0.409 145 N N 2.255 121.024 118.700 0.115 0.000 2.407 145 N HA 0.035 4.775 4.740 -0.000 0.000 0.250 145 N C 0.230 175.794 175.510 0.089 0.000 1.236 145 N CA 0.297 53.410 53.050 0.105 0.000 0.879 145 N CB 0.426 38.999 38.487 0.144 0.000 1.088 145 N HN 0.629 nan 8.380 nan 0.000 0.450 146 D N 0.005 120.436 120.400 0.052 0.000 2.123 146 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 146 D C 0.627 176.945 176.300 0.030 0.000 0.992 146 D CA 1.359 55.375 54.000 0.027 0.000 0.833 146 D CB 0.026 40.825 40.800 -0.001 0.000 0.954 146 D HN 0.405 nan 8.370 nan 0.000 0.455 147 S N -0.033 115.663 115.700 -0.006 0.000 2.754 147 S HA 0.253 4.723 4.470 -0.000 0.000 0.223 147 S C 1.686 176.282 174.600 -0.007 0.000 0.951 147 S CA 0.146 58.277 58.200 -0.115 0.000 0.954 147 S CB 0.196 63.172 63.200 -0.373 0.000 0.780 147 S HN 0.321 nan 8.310 nan 0.000 0.509 148 A N 2.246 125.144 122.820 0.130 0.000 1.851 148 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 148 A C 2.323 179.894 177.584 -0.022 0.000 1.195 148 A CA 1.804 53.931 52.037 0.150 0.000 0.622 148 A CB -1.486 17.688 19.000 0.290 0.000 0.831 148 A HN 0.533 nan 8.150 nan 0.000 0.444 149 G N -1.904 106.979 108.800 0.137 0.000 2.418 149 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 149 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 149 G C 1.550 176.376 174.900 -0.124 0.000 1.158 149 G CA 1.332 46.423 45.100 -0.015 0.000 0.771 149 G HN 0.609 nan 8.290 nan 0.000 0.545 150 Y N 0.486 120.690 120.300 -0.159 0.000 2.053 150 Y HA -0.251 4.299 4.550 -0.000 0.000 0.277 150 Y C 2.663 178.419 175.900 -0.239 0.000 1.159 150 Y CA 1.962 59.924 58.100 -0.229 0.000 1.125 150 Y CB -0.363 37.880 38.460 -0.361 0.000 0.969 150 Y HN 0.232 nan 8.280 nan 0.000 0.492 151 Y N -0.085 120.169 120.300 -0.077 0.000 2.163 151 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 151 Y C 2.481 178.134 175.900 -0.411 0.000 1.136 151 Y CA 1.425 59.404 58.100 -0.202 0.000 1.147 151 Y CB -1.055 37.379 38.460 -0.043 0.000 0.987 151 Y HN 0.139 nan 8.280 nan 0.000 0.509 152 L N -0.401 120.557 121.223 -0.442 0.000 2.046 152 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 152 L C 2.468 178.689 176.870 -1.082 0.000 1.077 152 L CA 1.808 56.093 54.840 -0.924 0.000 0.747 152 L CB -0.842 40.249 42.059 -1.613 0.000 0.896 152 L HN 0.277 nan 8.230 nan 0.000 0.432 153 S N -2.092 113.082 115.700 -0.877 0.000 2.481 153 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 153 S C 1.315 175.770 174.600 -0.243 0.000 0.996 153 S CA 0.965 58.951 58.200 -0.356 0.000 0.942 153 S CB -0.107 63.058 63.200 -0.059 0.000 0.768 153 S HN 0.334 nan 8.310 nan 0.000 0.520 154 D N 0.111 120.319 120.400 -0.320 0.000 2.593 154 D HA 0.268 4.907 4.640 -0.000 0.000 0.241 154 D C 1.036 177.201 176.300 -0.226 0.000 1.257 154 D CA -0.237 53.607 54.000 -0.259 0.000 0.828 154 D CB 0.230 40.813 40.800 -0.361 0.000 1.049 154 D HN 0.244 nan 8.370 nan 0.000 0.490 155 L N 0.813 121.895 121.223 -0.236 0.000 2.079 155 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 155 L C 1.873 178.637 176.870 -0.178 0.000 1.081 155 L CA 1.845 56.557 54.840 -0.213 0.000 0.752 155 L CB -0.158 41.773 42.059 -0.213 0.000 0.896 155 L HN 0.066 nan 8.230 nan 0.000 0.433 156 E N -0.796 119.325 120.200 -0.133 0.000 2.058 156 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 156 E C 2.319 178.856 176.600 -0.106 0.000 0.997 156 E CA 1.521 57.862 56.400 -0.099 0.000 0.801 156 E CB -0.228 29.434 29.700 -0.063 0.000 0.746 156 E HN 0.462 nan 8.360 nan 0.000 0.450 157 R N 0.569 121.001 120.500 -0.113 0.000 2.081 157 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 157 R C 2.274 178.445 176.300 -0.215 0.000 1.131 157 R CA 1.020 57.066 56.100 -0.091 0.000 0.960 157 R CB -0.128 30.136 30.300 -0.059 0.000 0.856 157 R HN 0.060 nan 8.270 nan 0.000 0.436 158 L N 0.617 121.601 121.223 -0.398 0.000 2.079 158 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 158 L C 2.200 178.777 176.870 -0.489 0.000 1.081 158 L CA 1.442 55.785 54.840 -0.827 0.000 0.752 158 L CB -0.494 41.267 42.059 -0.497 0.000 0.896 158 L HN 0.284 nan 8.230 nan 0.000 0.433 159 V N -5.874 113.897 119.914 -0.238 0.000 3.647 159 V HA 0.155 4.275 4.120 -0.000 0.000 0.279 159 V C 0.916 176.988 176.094 -0.037 0.000 1.314 159 V CA -0.240 61.977 62.300 -0.138 0.000 1.125 159 V CB -1.005 30.704 31.823 -0.190 0.000 0.907 159 V HN 0.223 nan 8.190 nan 0.000 0.434 160 T N 4.330 118.875 114.554 -0.014 0.000 2.871 160 T HA 0.198 4.548 4.350 -0.000 0.000 0.296 160 T C -2.256 172.498 174.700 0.090 0.000 0.998 160 T CA 0.051 62.172 62.100 0.034 0.000 1.162 160 T CB 0.511 69.409 68.868 0.050 0.000 0.947 160 T HN 0.377 nan 8.240 nan 0.000 0.536 161 P HA 0.168 nan 4.420 nan 0.000 0.261 161 P C 0.973 178.326 177.300 0.088 0.000 1.183 161 P CA 0.902 64.045 63.100 0.072 0.000 0.761 161 P CB 0.202 31.926 31.700 0.039 0.000 0.785 162 G N 2.109 110.971 108.800 0.103 0.000 2.157 162 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.239 162 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.239 162 G C 0.006 174.964 174.900 0.096 0.000 0.982 162 G CA -0.307 44.839 45.100 0.077 0.000 0.650 162 G HN 0.597 nan 8.290 nan 0.000 0.527 163 Y N 0.971 121.290 120.300 0.032 0.000 2.811 163 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 163 Y C 0.149 176.045 175.900 -0.007 0.000 1.247 163 Y CA 0.591 58.705 58.100 0.024 0.000 1.526 163 Y CB 0.652 39.150 38.460 0.063 0.000 1.284 163 Y HN 0.300 nan 8.280 nan 0.000 0.586 164 V N 8.744 128.212 119.914 -0.744 0.000 2.623 164 V HA 0.331 4.451 4.120 -0.000 0.000 0.304 164 V C -2.242 173.306 176.094 -0.911 0.000 1.054 164 V CA -2.036 59.844 62.300 -0.701 0.000 0.882 164 V CB 1.853 33.500 31.823 -0.294 0.000 1.002 164 V HN 0.726 nan 8.190 nan 0.000 0.424 165 P HA 0.199 nan 4.420 nan 0.000 0.266 165 P C 0.088 177.258 177.300 -0.217 0.000 1.195 165 P CA 0.186 63.034 63.100 -0.419 0.000 0.768 165 P CB 0.370 31.918 31.700 -0.253 0.000 0.838 166 T N -1.597 112.910 114.554 -0.079 0.000 2.862 166 T HA 0.243 4.593 4.350 -0.000 0.000 0.276 166 T C 1.098 175.715 174.700 -0.140 0.000 0.974 166 T CA -0.537 61.522 62.100 -0.068 0.000 0.966 166 T CB 0.802 69.681 68.868 0.018 0.000 1.072 166 T HN 0.331 nan 8.240 nan 0.000 0.538 167 E N -0.149 119.965 120.200 -0.143 0.000 2.077 167 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 167 E C 2.127 178.602 176.600 -0.209 0.000 0.989 167 E CA 1.165 57.437 56.400 -0.214 0.000 0.800 167 E CB -0.106 29.516 29.700 -0.130 0.000 0.746 167 E HN 0.697 nan 8.360 nan 0.000 0.452 168 Q N 1.157 120.890 119.800 -0.112 0.000 2.124 168 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 168 Q C 1.345 177.260 176.000 -0.141 0.000 0.977 168 Q CA 1.658 57.389 55.803 -0.120 0.000 0.850 168 Q CB -0.015 28.711 28.738 -0.019 0.000 0.901 168 Q HN 0.174 nan 8.270 nan 0.000 0.429 169 D N -0.948 119.466 120.400 0.024 0.000 2.117 169 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 169 D C 1.856 178.142 176.300 -0.023 0.000 0.987 169 D CA 1.355 55.468 54.000 0.189 0.000 0.829 169 D CB -0.216 40.757 40.800 0.288 0.000 0.961 169 D HN 0.167 nan 8.370 nan 0.000 0.460 170 V N 0.982 120.709 119.914 -0.312 0.000 2.295 170 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 170 V C 2.635 178.442 176.094 -0.477 0.000 1.049 170 V CA 1.159 63.032 62.300 -0.712 0.000 1.024 170 V CB -0.490 30.574 31.823 -1.265 0.000 0.648 170 V HN 0.184 nan 8.190 nan 0.000 0.447 171 L N -0.552 120.454 121.223 -0.361 0.000 2.131 171 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 171 L C 2.627 179.371 176.870 -0.209 0.000 1.092 171 L CA 1.285 55.977 54.840 -0.247 0.000 0.759 171 L CB -0.492 41.434 42.059 -0.221 0.000 0.903 171 L HN 0.217 nan 8.230 nan 0.000 0.435 172 R N 0.090 120.430 120.500 -0.267 0.000 2.275 172 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 172 R C 1.086 177.359 176.300 -0.045 0.000 0.989 172 R CA 0.292 56.197 56.100 -0.325 0.000 1.016 172 R CB -0.435 29.375 30.300 -0.817 0.000 0.918 172 R HN 0.424 nan 8.270 nan 0.000 0.473 173 S N 1.254 117.017 115.700 0.104 0.000 2.579 173 S HA 0.285 4.755 4.470 -0.000 0.000 0.275 173 S C 0.129 174.828 174.600 0.166 0.000 1.345 173 S CA -0.663 57.682 58.200 0.242 0.000 1.031 173 S CB 1.499 64.864 63.200 0.275 0.000 0.892 173 S HN 0.103 nan 8.310 nan 0.000 0.529 174 R N 1.124 121.731 120.500 0.179 0.000 2.480 174 R HA 0.692 5.032 4.340 -0.000 0.000 0.306 174 R C -2.026 174.340 176.300 0.110 0.000 0.958 174 R CA -0.672 55.504 56.100 0.128 0.000 0.861 174 R CB 1.323 31.694 30.300 0.120 0.000 1.171 174 R HN 0.610 nan 8.270 nan 0.000 0.445 175 V N 4.778 124.748 119.914 0.094 0.000 2.655 175 V HA 0.350 4.469 4.120 -0.000 0.000 0.301 175 V C -0.701 175.434 176.094 0.069 0.000 1.082 175 V CA -0.991 61.352 62.300 0.072 0.000 0.899 175 V CB 1.882 33.742 31.823 0.061 0.000 1.014 175 V HN 0.755 nan 8.190 nan 0.000 0.429 176 K N 3.326 123.764 120.400 0.063 0.000 2.349 176 K HA 0.457 4.777 4.320 -0.000 0.000 0.288 176 K C 0.189 176.827 176.600 0.064 0.000 1.058 176 K CA -0.059 56.267 56.287 0.065 0.000 0.953 176 K CB 0.808 33.345 32.500 0.062 0.000 0.997 176 K HN 0.902 nan 8.250 nan 0.000 0.477 177 T N 0.534 115.131 114.554 0.071 0.000 2.925 177 T HA 0.311 4.661 4.350 -0.000 0.000 0.285 177 T C 0.869 175.621 174.700 0.087 0.000 1.021 177 T CA -0.445 61.698 62.100 0.072 0.000 1.042 177 T CB 1.723 70.634 68.868 0.072 0.000 1.037 177 T HN 0.682 nan 8.240 nan 0.000 0.481 178 T N -0.812 113.793 114.554 0.086 0.000 3.125 178 T HA 0.405 4.755 4.350 -0.000 0.000 0.252 178 T C 1.411 176.181 174.700 0.116 0.000 0.981 178 T CA 0.312 62.474 62.100 0.103 0.000 1.069 178 T CB -0.724 68.194 68.868 0.083 0.000 1.091 178 T HN 0.911 nan 8.240 nan 0.000 0.460 179 G N 1.638 110.494 108.800 0.094 0.000 2.479 179 G HA2 0.544 4.504 3.960 -0.000 0.000 0.275 179 G HA3 0.544 4.504 3.960 -0.000 0.000 0.275 179 G C -0.408 174.555 174.900 0.105 0.000 1.421 179 G CA -0.773 44.384 45.100 0.095 0.000 1.059 179 G HN 0.541 nan 8.290 nan 0.000 0.535 180 I N -0.093 120.539 120.570 0.104 0.000 2.392 180 I HA 0.379 4.548 4.170 -0.000 0.000 0.295 180 I C -0.449 175.752 176.117 0.139 0.000 0.985 180 I CA -0.211 61.165 61.300 0.127 0.000 1.221 180 I CB 1.704 39.783 38.000 0.130 0.000 1.366 180 I HN 0.120 nan 8.210 nan 0.000 0.467 181 I N 5.316 125.974 120.570 0.146 0.000 2.466 181 I HA 0.280 4.449 4.170 -0.000 0.000 0.289 181 I C -0.238 175.929 176.117 0.084 0.000 1.026 181 I CA -0.467 60.896 61.300 0.105 0.000 1.078 181 I CB 1.955 39.994 38.000 0.065 0.000 1.249 181 I HN 0.593 nan 8.210 nan 0.000 0.429 182 E N 4.808 125.021 120.200 0.021 0.000 2.156 182 E HA 0.428 4.777 4.350 -0.000 0.000 0.279 182 E C -1.212 175.275 176.600 -0.188 0.000 0.965 182 E CA -0.393 55.865 56.400 -0.236 0.000 0.789 182 E CB 1.257 30.823 29.700 -0.224 0.000 1.098 182 E HN 0.500 nan 8.360 nan 0.000 0.397 183 T N 4.959 119.376 114.554 -0.229 0.000 2.791 183 T HA 0.271 4.621 4.350 -0.000 0.000 0.288 183 T C -0.787 173.886 174.700 -0.043 0.000 0.999 183 T CA -0.618 61.446 62.100 -0.060 0.000 0.952 183 T CB 1.186 70.071 68.868 0.028 0.000 0.938 183 T HN 0.448 nan 8.240 nan 0.000 0.444 184 Q N 2.989 122.797 119.800 0.014 0.000 2.316 184 Q HA 0.742 5.082 4.340 -0.000 0.000 0.264 184 Q C -1.001 175.097 176.000 0.164 0.000 0.987 184 Q CA -0.907 54.888 55.803 -0.013 0.000 0.852 184 Q CB 1.958 30.672 28.738 -0.041 0.000 1.287 184 Q HN 0.758 nan 8.270 nan 0.000 0.448 185 F N -1.836 118.142 119.950 0.046 0.000 2.693 185 F HA 0.649 5.176 4.527 -0.000 0.000 0.309 185 F C -0.967 174.944 175.800 0.185 0.000 1.129 185 F CA -1.138 56.898 58.000 0.061 0.000 0.948 185 F CB 1.368 40.357 39.000 -0.019 0.000 1.315 185 F HN 0.329 nan 8.300 nan 0.000 0.447 186 S N 1.880 117.800 115.700 0.367 0.000 2.475 186 S HA 0.822 5.292 4.470 -0.000 0.000 0.298 186 S C -1.726 173.186 174.600 0.521 0.000 1.119 186 S CA -0.341 58.059 58.200 0.332 0.000 1.085 186 S CB 0.887 64.209 63.200 0.203 0.000 1.028 186 S HN 0.825 nan 8.310 nan 0.000 0.489 187 F N 4.031 124.176 119.950 0.325 0.000 2.623 187 F HA 0.410 4.937 4.527 -0.000 0.000 0.323 187 F C -0.259 175.695 175.800 0.256 0.000 1.158 187 F CA -1.066 57.101 58.000 0.278 0.000 1.030 187 F CB 0.843 39.942 39.000 0.164 0.000 1.280 187 F HN 0.844 nan 8.300 nan 0.000 0.474 188 K N 5.173 125.462 120.400 -0.184 0.000 3.096 188 K HA -0.227 4.093 4.320 -0.000 0.000 0.266 188 K C -0.164 176.363 176.600 -0.121 0.000 1.043 188 K CA 1.159 57.270 56.287 -0.293 0.000 0.758 188 K CB -1.061 31.082 32.500 -0.594 0.000 1.260 188 K HN 0.862 nan 8.250 nan 0.000 0.481 189 D N -2.013 118.374 120.400 -0.021 0.000 3.046 189 D HA -0.216 4.423 4.640 -0.000 0.000 0.210 189 D C -0.053 176.215 176.300 -0.053 0.000 1.124 189 D CA 1.511 55.499 54.000 -0.021 0.000 0.986 189 D CB -0.820 39.955 40.800 -0.042 0.000 1.118 189 D HN 0.407 nan 8.370 nan 0.000 0.416 190 L N 0.620 121.804 121.223 -0.065 0.000 2.322 190 L HA 0.361 4.701 4.340 -0.000 0.000 0.279 190 L C 0.490 177.259 176.870 -0.168 0.000 1.036 190 L CA -0.467 54.246 54.840 -0.213 0.000 0.807 190 L CB 1.142 42.926 42.059 -0.458 0.000 1.226 190 L HN -0.194 nan 8.230 nan 0.000 0.433 191 N N 2.627 121.183 118.700 -0.240 0.000 2.485 191 N HA 0.363 5.103 4.740 -0.000 0.000 0.243 191 N C -1.157 174.171 175.510 -0.303 0.000 0.987 191 N CA -0.375 52.579 53.050 -0.160 0.000 0.940 191 N CB 0.674 39.100 38.487 -0.101 0.000 1.122 191 N HN 0.272 nan 8.380 nan 0.000 0.509 192 F N 1.391 121.111 119.950 -0.383 0.000 2.396 192 F HA 0.359 4.886 4.527 -0.000 0.000 0.343 192 F C 1.031 176.554 175.800 -0.463 0.000 1.104 192 F CA -0.457 57.226 58.000 -0.528 0.000 1.161 192 F CB 0.941 39.254 39.000 -1.146 0.000 1.146 192 F HN 0.155 nan 8.300 nan 0.000 0.522 193 R N 4.157 124.577 120.500 -0.134 0.000 2.415 193 R HA 0.319 4.659 4.340 -0.000 0.000 0.292 193 R C -0.784 175.341 176.300 -0.291 0.000 1.295 193 R CA -0.455 55.502 56.100 -0.239 0.000 1.137 193 R CB 1.458 31.719 30.300 -0.065 0.000 1.135 193 R HN 0.674 nan 8.270 nan 0.000 0.560 194 M N 3.627 123.032 119.600 -0.325 0.000 2.157 194 M HA 0.423 4.903 4.480 -0.000 0.000 0.354 194 M C -1.503 174.573 176.300 -0.373 0.000 1.170 194 M CA -0.205 55.003 55.300 -0.152 0.000 1.060 194 M CB 0.616 33.250 32.600 0.056 0.000 1.615 194 M HN 0.316 nan 8.290 nan 0.000 0.460 195 F N 3.750 123.724 119.950 0.040 0.000 2.482 195 F HA 0.465 4.992 4.527 -0.000 0.000 0.331 195 F C 0.003 175.789 175.800 -0.023 0.000 1.115 195 F CA -0.724 57.285 58.000 0.016 0.000 0.955 195 F CB 1.405 40.416 39.000 0.017 0.000 1.136 195 F HN 0.551 nan 8.300 nan 0.000 0.452 196 D N 1.647 122.126 120.400 0.133 0.000 2.527 196 D HA 0.651 5.291 4.640 -0.000 0.000 0.233 196 D C -1.543 174.779 176.300 0.037 0.000 1.063 196 D CA -0.619 53.402 54.000 0.035 0.000 0.880 196 D CB 2.654 43.465 40.800 0.018 0.000 1.457 196 D HN 0.501 nan 8.370 nan 0.000 0.475 197 V N -0.291 119.611 119.914 -0.021 0.000 3.182 197 V HA 0.708 4.827 4.120 -0.000 0.000 0.308 197 V C 0.017 176.185 176.094 0.124 0.000 1.240 197 V CA -0.268 62.058 62.300 0.043 0.000 1.063 197 V CB 1.840 33.637 31.823 -0.044 0.000 1.076 197 V HN 0.850 nan 8.190 nan 0.000 0.446 198 G N 0.598 109.529 108.800 0.219 0.000 2.527 198 G HA2 0.450 4.410 3.960 -0.000 0.000 0.248 198 G HA3 0.450 4.410 3.960 -0.000 0.000 0.248 198 G C 0.768 175.900 174.900 0.386 0.000 1.231 198 G CA 0.205 45.445 45.100 0.234 0.000 0.838 198 G HN 1.522 nan 8.290 nan 0.000 0.570 199 G N -0.154 108.824 108.800 0.297 0.000 3.044 199 G HA2 0.197 4.157 3.960 -0.000 0.000 0.223 199 G HA3 0.197 4.157 3.960 -0.000 0.000 0.223 199 G C 0.686 175.701 174.900 0.191 0.000 1.123 199 G CA -0.146 45.171 45.100 0.361 0.000 0.765 199 G HN 0.538 nan 8.290 nan 0.000 0.546 200 Q N 0.135 120.012 119.800 0.129 0.000 2.432 200 Q HA 0.324 4.664 4.340 -0.000 0.000 0.264 200 Q C 1.587 177.586 176.000 -0.002 0.000 1.035 200 Q CA 0.058 55.899 55.803 0.064 0.000 0.908 200 Q CB 0.737 29.511 28.738 0.060 0.000 1.280 200 Q HN 0.181 nan 8.270 nan 0.000 0.455 201 R N 0.338 120.827 120.500 -0.018 0.000 2.119 201 R HA -0.220 4.119 4.340 -0.000 0.000 0.246 201 R C 1.993 178.241 176.300 -0.086 0.000 1.146 201 R CA 1.798 57.859 56.100 -0.066 0.000 0.962 201 R CB -0.459 29.825 30.300 -0.026 0.000 0.863 201 R HN 0.837 nan 8.270 nan 0.000 0.442 202 S N 0.642 116.321 115.700 -0.035 0.000 2.440 202 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 202 S C 1.467 176.051 174.600 -0.028 0.000 1.010 202 S CA 0.980 59.166 58.200 -0.024 0.000 0.972 202 S CB -0.019 63.185 63.200 0.006 0.000 0.774 202 S HN 0.254 nan 8.310 nan 0.000 0.501 203 E N 1.479 121.664 120.200 -0.025 0.000 2.318 203 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 203 E C 2.101 178.623 176.600 -0.129 0.000 0.998 203 E CA 0.228 56.648 56.400 0.033 0.000 0.859 203 E CB -0.250 29.558 29.700 0.180 0.000 0.812 203 E HN 0.642 nan 8.360 nan 0.000 0.492 204 R N 1.101 121.319 120.500 -0.469 0.000 2.148 204 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 204 R C 1.958 177.911 176.300 -0.579 0.000 1.103 204 R CA 0.692 56.138 56.100 -1.089 0.000 0.983 204 R CB -0.060 29.617 30.300 -1.038 0.000 0.874 204 R HN -0.022 nan 8.270 nan 0.000 0.451 205 K N 1.638 121.875 120.400 -0.270 0.000 2.063 205 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 205 K C 1.872 178.405 176.600 -0.111 0.000 1.048 205 K CA 1.658 57.851 56.287 -0.156 0.000 0.928 205 K CB -0.238 32.213 32.500 -0.082 0.000 0.713 205 K HN 0.420 nan 8.250 nan 0.000 0.442 206 K N -0.737 119.661 120.400 -0.004 0.000 2.432 206 K HA -0.064 4.255 4.320 -0.000 0.000 0.196 206 K C 1.614 178.280 176.600 0.109 0.000 1.038 206 K CA 0.340 56.697 56.287 0.116 0.000 0.986 206 K CB -0.205 32.418 32.500 0.205 0.000 0.782 206 K HN -0.044 nan 8.250 nan 0.000 0.485 207 W N 1.957 123.128 121.300 -0.216 0.000 2.304 207 W HA -0.194 4.466 4.660 -0.000 0.000 0.315 207 W C 1.949 177.899 176.519 -0.949 0.000 1.233 207 W CA 0.390 57.515 57.345 -0.367 0.000 1.261 207 W CB -1.050 28.277 29.460 -0.222 0.000 1.150 207 W HN 0.152 nan 8.180 nan 0.000 0.494 208 I N 0.148 120.184 120.570 -0.889 0.000 2.300 208 I HA -0.353 3.816 4.170 -0.000 0.000 0.252 208 I C 2.424 178.091 176.117 -0.750 0.000 1.119 208 I CA 1.903 62.479 61.300 -1.206 0.000 1.384 208 I CB -0.700 36.839 38.000 -0.768 0.000 1.062 208 I HN 0.047 nan 8.210 nan 0.000 0.426 209 H N -0.878 118.006 119.070 -0.311 0.000 2.518 209 H HA -0.026 4.530 4.556 -0.000 0.000 0.289 209 H C 2.007 177.269 175.328 -0.110 0.000 1.051 209 H CA 1.458 57.416 56.048 -0.150 0.000 1.280 209 H CB -0.436 29.272 29.762 -0.090 0.000 1.380 209 H HN 0.427 nan 8.280 nan 0.000 0.566 210 C N 0.276 119.554 119.300 -0.037 0.000 2.906 210 C HA 0.127 4.587 4.460 -0.000 0.000 0.274 210 C C 1.710 176.880 174.990 0.299 0.000 1.257 210 C CA -0.553 58.488 59.018 0.039 0.000 1.695 210 C CB -1.176 26.568 27.740 0.006 0.000 1.958 210 C HN 0.273 nan 8.230 nan 0.000 0.619 211 F N 2.080 122.034 119.950 0.006 0.000 2.802 211 F HA 0.139 4.666 4.527 -0.000 0.000 0.300 211 F C 1.114 177.055 175.800 0.236 0.000 1.168 211 F CA -0.062 57.987 58.000 0.082 0.000 1.433 211 F CB -0.926 37.874 39.000 -0.333 0.000 1.115 211 F HN 0.403 nan 8.300 nan 0.000 0.582 212 E N -0.418 119.992 120.200 0.351 0.000 2.283 212 E HA 0.396 4.746 4.350 -0.000 0.000 0.278 212 E C 1.083 177.779 176.600 0.159 0.000 1.027 212 E CA 0.017 56.566 56.400 0.248 0.000 0.843 212 E CB 0.813 30.619 29.700 0.177 0.000 1.062 212 E HN 0.228 nan 8.360 nan 0.000 0.401 213 G N 2.160 111.034 108.800 0.124 0.000 2.356 213 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.296 213 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.296 213 G C 0.166 175.131 174.900 0.108 0.000 1.022 213 G CA 0.037 45.190 45.100 0.090 0.000 0.961 213 G HN 0.343 nan 8.290 nan 0.000 0.510 214 V N 0.410 120.421 119.914 0.161 0.000 2.488 214 V HA 0.294 4.413 4.120 -0.000 0.000 0.277 214 V C 1.721 177.872 176.094 0.094 0.000 1.046 214 V CA 0.673 63.062 62.300 0.147 0.000 0.986 214 V CB 1.181 33.127 31.823 0.204 0.000 0.989 214 V HN 0.461 nan 8.190 nan 0.000 0.475 215 T N 2.396 116.982 114.554 0.054 0.000 2.896 215 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 215 T C 0.439 175.144 174.700 0.007 0.000 1.050 215 T CA 0.857 62.967 62.100 0.017 0.000 1.140 215 T CB 0.088 68.941 68.868 -0.025 0.000 0.877 215 T HN 0.706 nan 8.240 nan 0.000 0.457 216 C N 0.630 119.932 119.300 0.002 0.000 2.985 216 C HA 0.675 5.135 4.460 -0.000 0.000 0.332 216 C C -1.745 173.201 174.990 -0.074 0.000 1.164 216 C CA -1.426 57.578 59.018 -0.023 0.000 1.347 216 C CB 0.283 28.024 27.740 0.002 0.000 1.764 216 C HN 0.448 nan 8.230 nan 0.000 0.489 217 I N 5.352 125.836 120.570 -0.144 0.000 2.406 217 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 217 I C -0.396 175.644 176.117 -0.128 0.000 0.999 217 I CA -0.432 60.739 61.300 -0.214 0.000 1.124 217 I CB 1.565 39.316 38.000 -0.414 0.000 1.289 217 I HN 0.512 nan 8.210 nan 0.000 0.441 218 I N 6.428 126.905 120.570 -0.155 0.000 2.328 218 I HA 0.246 4.415 4.170 -0.000 0.000 0.287 218 I C -0.758 175.252 176.117 -0.178 0.000 1.012 218 I CA -0.464 60.672 61.300 -0.273 0.000 1.195 218 I CB 1.079 38.786 38.000 -0.489 0.000 1.350 218 I HN 0.406 nan 8.210 nan 0.000 0.464 219 F N 8.189 128.036 119.950 -0.172 0.000 2.405 219 F HA 0.553 5.080 4.527 -0.000 0.000 0.355 219 F C -0.252 175.487 175.800 -0.101 0.000 1.121 219 F CA -0.460 57.515 58.000 -0.042 0.000 1.112 219 F CB 0.711 39.832 39.000 0.202 0.000 1.126 219 F HN 0.211 nan 8.300 nan 0.000 0.481 220 I N 6.261 126.527 120.570 -0.507 0.000 2.339 220 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 220 I C -0.428 175.501 176.117 -0.314 0.000 0.994 220 I CA -0.716 60.427 61.300 -0.262 0.000 1.191 220 I CB 1.354 39.269 38.000 -0.142 0.000 1.343 220 I HN 0.707 nan 8.210 nan 0.000 0.458 221 A N 5.082 127.817 122.820 -0.141 0.000 2.356 221 A HA 0.827 5.147 4.320 -0.000 0.000 0.310 221 A C -0.301 177.247 177.584 -0.061 0.000 1.075 221 A CA -0.638 51.353 52.037 -0.076 0.000 0.746 221 A CB 1.404 20.268 19.000 -0.226 0.000 1.221 221 A HN 0.787 nan 8.150 nan 0.000 0.443 222 A N 2.445 125.274 122.820 0.015 0.000 2.347 222 A HA 0.499 4.819 4.320 -0.000 0.000 0.287 222 A C 0.938 178.549 177.584 0.045 0.000 1.199 222 A CA -0.407 51.647 52.037 0.027 0.000 0.851 222 A CB -0.300 18.727 19.000 0.045 0.000 1.118 222 A HN 0.980 nan 8.150 nan 0.000 0.525 223 L N 2.623 123.837 121.223 -0.014 0.000 2.079 223 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 223 L C 2.618 179.619 176.870 0.218 0.000 1.081 223 L CA 1.941 56.720 54.840 -0.101 0.000 0.752 223 L CB -0.204 41.593 42.059 -0.437 0.000 0.896 223 L HN 0.880 nan 8.230 nan 0.000 0.433 224 S N -0.655 115.214 115.700 0.281 0.000 2.603 224 S HA 0.038 4.507 4.470 -0.000 0.000 0.229 224 S C 1.806 176.447 174.600 0.069 0.000 0.972 224 S CA 0.472 58.851 58.200 0.298 0.000 0.935 224 S CB -0.179 63.128 63.200 0.179 0.000 0.769 224 S HN 0.334 nan 8.310 nan 0.000 0.536 225 A N 1.375 124.255 122.820 0.100 0.000 2.206 225 A HA 0.155 4.475 4.320 -0.000 0.000 0.211 225 A C 1.719 179.297 177.584 -0.010 0.000 1.158 225 A CA 0.529 52.576 52.037 0.017 0.000 0.761 225 A CB -1.064 17.970 19.000 0.057 0.000 0.801 225 A HN 0.822 nan 8.150 nan 0.000 0.473 226 Y N 0.772 121.085 120.300 0.022 0.000 2.315 226 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 226 Y C 1.049 176.887 175.900 -0.102 0.000 1.154 226 Y CA 1.101 59.171 58.100 -0.050 0.000 1.229 226 Y CB -0.366 38.129 38.460 0.058 0.000 0.980 226 Y HN 0.415 nan 8.280 nan 0.000 0.540 227 D N -0.259 119.874 120.400 -0.445 0.000 2.538 227 D HA 0.182 4.822 4.640 -0.000 0.000 0.231 227 D C -0.152 176.009 176.300 -0.231 0.000 1.229 227 D CA -0.097 53.714 54.000 -0.316 0.000 0.828 227 D CB -0.522 40.020 40.800 -0.429 0.000 1.035 227 D HN 0.410 nan 8.370 nan 0.000 0.495 228 M N 0.481 119.967 119.600 -0.190 0.000 2.644 228 M HA 0.492 4.972 4.480 -0.000 0.000 0.316 228 M C -0.293 175.949 176.300 -0.095 0.000 1.200 228 M CA -1.298 53.921 55.300 -0.135 0.000 0.944 228 M CB 2.896 35.425 32.600 -0.117 0.000 1.691 228 M HN -0.079 nan 8.290 nan 0.000 0.471 229 V N -0.075 119.801 119.914 -0.063 0.000 2.815 229 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 229 V C -0.426 175.661 176.094 -0.011 0.000 1.064 229 V CA -1.148 61.132 62.300 -0.033 0.000 0.952 229 V CB 1.443 33.256 31.823 -0.016 0.000 1.020 229 V HN 0.782 nan 8.190 nan 0.000 0.439 230 L N 2.475 123.703 121.223 0.008 0.000 2.467 230 L HA 0.204 4.544 4.340 -0.000 0.000 0.270 230 L C 1.720 178.606 176.870 0.027 0.000 1.205 230 L CA 0.168 55.022 54.840 0.024 0.000 0.828 230 L CB 1.349 43.431 42.059 0.038 0.000 1.101 230 L HN 0.862 nan 8.230 nan 0.000 0.479 231 V N -1.123 118.810 119.914 0.032 0.000 2.719 231 V HA -0.114 4.005 4.120 -0.000 0.000 0.252 231 V C 1.692 177.808 176.094 0.036 0.000 1.065 231 V CA 1.152 63.473 62.300 0.036 0.000 1.086 231 V CB -0.555 31.293 31.823 0.041 0.000 0.700 231 V HN 0.860 nan 8.190 nan 0.000 0.467 232 E N 0.902 121.124 120.200 0.036 0.000 2.152 232 E HA 0.036 4.386 4.350 -0.000 0.000 0.192 232 E C 0.647 177.267 176.600 0.032 0.000 0.983 232 E CA 1.255 57.675 56.400 0.033 0.000 0.818 232 E CB 0.084 29.803 29.700 0.032 0.000 0.758 232 E HN 0.690 nan 8.360 nan 0.000 0.467 233 D N -0.336 120.085 120.400 0.035 0.000 2.470 233 D HA -0.005 4.634 4.640 -0.000 0.000 0.233 233 D C -0.829 175.491 176.300 0.033 0.000 1.372 233 D CA -0.359 53.661 54.000 0.035 0.000 0.994 233 D CB 0.850 41.674 40.800 0.040 0.000 1.377 233 D HN -0.076 nan 8.370 nan 0.000 0.586 234 D N 1.903 122.321 120.400 0.030 0.000 2.392 234 D HA -0.109 4.531 4.640 -0.000 0.000 0.228 234 D C 0.754 177.069 176.300 0.025 0.000 1.003 234 D CA 0.758 54.774 54.000 0.026 0.000 0.917 234 D CB 0.385 41.202 40.800 0.029 0.000 0.890 234 D HN 0.318 nan 8.370 nan 0.000 0.532 235 E N -0.133 120.086 120.200 0.031 0.000 2.472 235 E HA 0.108 4.458 4.350 -0.000 0.000 0.196 235 E C -0.045 176.583 176.600 0.048 0.000 1.033 235 E CA 0.046 56.467 56.400 0.036 0.000 0.886 235 E CB 1.232 30.954 29.700 0.037 0.000 0.944 235 E HN 0.199 nan 8.360 nan 0.000 0.492 236 V N 2.982 122.925 119.914 0.048 0.000 2.370 236 V HA 0.124 4.244 4.120 -0.000 0.000 0.279 236 V C 0.393 176.504 176.094 0.028 0.000 1.029 236 V CA -0.983 61.356 62.300 0.065 0.000 0.870 236 V CB 1.452 33.323 31.823 0.080 0.000 0.984 236 V HN 0.117 nan 8.190 nan 0.000 0.451 237 N N 4.563 123.269 118.700 0.010 0.000 2.483 237 N HA 0.096 4.836 4.740 -0.000 0.000 0.264 237 N C 1.265 176.707 175.510 -0.113 0.000 1.197 237 N CA -0.097 52.876 53.050 -0.129 0.000 0.927 237 N CB 0.824 39.071 38.487 -0.401 0.000 1.065 237 N HN 0.559 nan 8.380 nan 0.000 0.461 238 R N 2.833 123.279 120.500 -0.090 0.000 2.091 238 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 238 R C 1.936 178.231 176.300 -0.009 0.000 1.136 238 R CA 1.557 57.641 56.100 -0.027 0.000 0.959 238 R CB -0.138 30.155 30.300 -0.012 0.000 0.856 238 R HN 0.668 nan 8.270 nan 0.000 0.437 239 M N -0.458 119.095 119.600 -0.078 0.000 2.200 239 M HA -0.128 4.351 4.480 -0.000 0.000 0.265 239 M C 1.601 177.860 176.300 -0.067 0.000 1.066 239 M CA 1.663 56.957 55.300 -0.010 0.000 1.127 239 M CB 0.010 32.599 32.600 -0.018 0.000 1.379 239 M HN 0.234 nan 8.290 nan 0.000 0.420 240 H N -1.101 117.852 119.070 -0.195 0.000 2.387 240 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 240 H C 1.935 176.896 175.328 -0.611 0.000 1.090 240 H CA 1.350 57.163 56.048 -0.393 0.000 1.332 240 H CB 0.108 29.700 29.762 -0.284 0.000 1.386 240 H HN 0.427 nan 8.280 nan 0.000 0.516 241 E N 1.023 121.144 120.200 -0.133 0.000 2.051 241 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 241 E C 2.388 179.044 176.600 0.094 0.000 0.991 241 E CA 1.759 58.153 56.400 -0.011 0.000 0.799 241 E CB -0.072 29.679 29.700 0.084 0.000 0.748 241 E HN 0.417 nan 8.360 nan 0.000 0.449 242 S N 0.000 115.808 115.700 0.179 0.000 2.399 242 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 242 S C 2.127 176.963 174.600 0.393 0.000 1.022 242 S CA 1.092 59.551 58.200 0.431 0.000 0.983 242 S CB -0.599 62.937 63.200 0.560 0.000 0.803 242 S HN 0.307 nan 8.310 nan 0.000 0.480 243 L N 0.842 122.075 121.223 0.016 0.000 2.046 243 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 243 L C 2.993 179.908 176.870 0.075 0.000 1.077 243 L CA 1.588 56.300 54.840 -0.213 0.000 0.747 243 L CB -0.753 41.105 42.059 -0.335 0.000 0.896 243 L HN 0.352 nan 8.230 nan 0.000 0.432 244 H N -0.742 118.389 119.070 0.101 0.000 2.321 244 H HA -0.176 4.380 4.556 -0.000 0.000 0.300 244 H C 2.039 177.447 175.328 0.133 0.000 1.087 244 H CA 1.469 57.572 56.048 0.092 0.000 1.319 244 H CB -0.504 29.310 29.762 0.086 0.000 1.379 244 H HN 0.143 nan 8.280 nan 0.000 0.501 245 L N 0.169 121.599 121.223 0.345 0.000 2.046 245 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 245 L C 2.311 179.358 176.870 0.295 0.000 1.077 245 L CA 1.321 56.384 54.840 0.370 0.000 0.747 245 L CB -0.952 41.422 42.059 0.525 0.000 0.896 245 L HN 0.072 nan 8.230 nan 0.000 0.432 246 F N 0.542 120.470 119.950 -0.036 0.000 2.134 246 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 246 F C 2.481 178.199 175.800 -0.136 0.000 1.097 246 F CA 1.985 59.714 58.000 -0.452 0.000 1.264 246 F CB -0.713 38.034 39.000 -0.423 0.000 1.001 246 F HN 0.402 nan 8.300 nan 0.000 0.479 247 N N -0.484 118.201 118.700 -0.025 0.000 2.061 247 N HA -0.221 4.518 4.740 -0.000 0.000 0.193 247 N C 1.869 177.338 175.510 -0.068 0.000 1.030 247 N CA 1.762 54.772 53.050 -0.068 0.000 0.856 247 N CB -0.159 38.354 38.487 0.043 0.000 1.023 247 N HN 0.295 nan 8.380 nan 0.000 0.424 248 S N 0.715 116.436 115.700 0.036 0.000 2.368 248 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 248 S C 2.023 176.726 174.600 0.171 0.000 1.030 248 S CA 0.711 58.977 58.200 0.111 0.000 0.999 248 S CB -0.109 63.198 63.200 0.179 0.000 0.844 248 S HN 0.325 nan 8.310 nan 0.000 0.459 249 I N 2.218 122.859 120.570 0.120 0.000 2.162 249 I HA -0.136 4.034 4.170 -0.000 0.000 0.238 249 I C 2.909 179.023 176.117 -0.004 0.000 1.076 249 I CA 1.088 62.477 61.300 0.149 0.000 1.353 249 I CB -1.862 36.229 38.000 0.152 0.000 1.063 249 I HN 0.489 nan 8.210 nan 0.000 0.408 250 C N 0.220 119.267 119.300 -0.422 0.000 2.419 250 C HA -0.050 4.410 4.460 -0.000 0.000 0.283 250 C C 1.850 176.758 174.990 -0.137 0.000 1.373 250 C CA 0.525 59.287 59.018 -0.427 0.000 1.781 250 C CB -2.212 24.962 27.740 -0.944 0.000 1.886 250 C HN 0.484 nan 8.230 nan 0.000 0.520 251 N N -1.114 117.542 118.700 -0.074 0.000 2.230 251 N HA 0.138 4.878 4.740 -0.000 0.000 0.202 251 N C 0.043 175.590 175.510 0.063 0.000 1.119 251 N CA -0.232 52.812 53.050 -0.009 0.000 0.851 251 N CB -0.131 38.330 38.487 -0.044 0.000 0.990 251 N HN 0.672 nan 8.380 nan 0.000 0.497 252 H N 0.701 119.815 119.070 0.073 0.000 2.790 252 H HA 0.109 4.665 4.556 -0.000 0.000 0.358 252 H C 1.278 176.612 175.328 0.009 0.000 1.103 252 H CA 0.387 56.467 56.048 0.054 0.000 1.426 252 H CB 0.736 30.527 29.762 0.048 0.000 1.424 252 H HN 0.011 nan 8.280 nan 0.000 0.599 253 R N 2.559 123.016 120.500 -0.071 0.000 2.083 253 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 253 R C 1.430 177.800 176.300 0.117 0.000 1.137 253 R CA 1.684 57.809 56.100 0.041 0.000 0.951 253 R CB -0.373 29.944 30.300 0.028 0.000 0.851 253 R HN 0.657 nan 8.270 nan 0.000 0.434 254 Y N -0.614 119.668 120.300 -0.030 0.000 2.569 254 Y HA -0.130 4.419 4.550 -0.000 0.000 0.293 254 Y C 1.042 176.693 175.900 -0.415 0.000 1.144 254 Y CA 0.758 58.673 58.100 -0.309 0.000 1.321 254 Y CB -0.014 38.126 38.460 -0.533 0.000 0.982 254 Y HN 0.012 nan 8.280 nan 0.000 0.558 255 F N -2.321 117.735 119.950 0.175 0.000 2.661 255 F HA 0.419 4.946 4.527 -0.000 0.000 0.306 255 F C 1.915 177.730 175.800 0.025 0.000 1.094 255 F CA -0.492 57.532 58.000 0.040 0.000 1.254 255 F CB -0.878 38.098 39.000 -0.040 0.000 1.040 255 F HN -0.069 nan 8.300 nan 0.000 0.562 256 A N -0.535 122.377 122.820 0.153 0.000 1.958 256 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 256 A C 2.089 179.719 177.584 0.078 0.000 1.178 256 A CA 2.431 54.521 52.037 0.087 0.000 0.642 256 A CB -0.903 18.120 19.000 0.038 0.000 0.816 256 A HN 0.254 nan 8.150 nan 0.000 0.453 257 T N 0.055 114.659 114.554 0.083 0.000 3.269 257 T HA 0.342 4.692 4.350 -0.000 0.000 0.269 257 T C 0.114 174.863 174.700 0.081 0.000 0.993 257 T CA 0.492 62.630 62.100 0.064 0.000 0.909 257 T CB -0.945 67.945 68.868 0.037 0.000 1.115 257 T HN 0.624 nan 8.240 nan 0.000 0.543 258 T N -0.899 113.721 114.554 0.110 0.000 2.841 258 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 258 T C -0.163 174.572 174.700 0.059 0.000 1.000 258 T CA -0.644 61.509 62.100 0.088 0.000 0.977 258 T CB 1.673 70.616 68.868 0.125 0.000 0.979 258 T HN -0.007 nan 8.240 nan 0.000 0.446 259 S N 2.693 118.422 115.700 0.048 0.000 2.531 259 S HA 0.393 4.863 4.470 -0.000 0.000 0.279 259 S C 0.077 174.711 174.600 0.056 0.000 1.305 259 S CA -0.561 57.690 58.200 0.085 0.000 1.058 259 S CB -0.332 62.909 63.200 0.068 0.000 0.899 259 S HN 0.613 nan 8.310 nan 0.000 0.493 260 I N 3.420 124.058 120.570 0.113 0.000 2.406 260 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 260 I C -0.732 175.513 176.117 0.212 0.000 0.999 260 I CA -0.774 60.580 61.300 0.090 0.000 1.124 260 I CB 1.726 39.758 38.000 0.053 0.000 1.289 260 I HN 0.243 nan 8.210 nan 0.000 0.441 261 V N 6.439 126.453 119.914 0.166 0.000 2.656 261 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 261 V C -0.619 175.576 176.094 0.167 0.000 1.051 261 V CA -0.745 61.691 62.300 0.226 0.000 0.893 261 V CB 2.402 34.330 31.823 0.176 0.000 0.999 261 V HN 0.451 nan 8.190 nan 0.000 0.426 262 L N 4.573 125.932 121.223 0.227 0.000 2.296 262 L HA 0.684 5.024 4.340 -0.000 0.000 0.286 262 L C -1.302 175.768 176.870 0.333 0.000 1.023 262 L CA 0.088 55.008 54.840 0.133 0.000 0.812 262 L CB 1.058 43.057 42.059 -0.100 0.000 1.223 262 L HN 0.435 nan 8.230 nan 0.000 0.421 263 F N 6.182 126.133 119.950 0.001 0.000 2.361 263 F HA 0.400 4.926 4.527 -0.000 0.000 0.364 263 F C -0.118 175.614 175.800 -0.113 0.000 1.117 263 F CA -1.045 56.952 58.000 -0.005 0.000 1.071 263 F CB 1.091 40.095 39.000 0.007 0.000 1.188 263 F HN 0.296 nan 8.300 nan 0.000 0.464 264 L N 4.473 125.709 121.223 0.021 0.000 2.356 264 L HA 0.204 4.544 4.340 -0.000 0.000 0.282 264 L C 0.438 177.272 176.870 -0.060 0.000 1.132 264 L CA -0.322 54.439 54.840 -0.132 0.000 0.923 264 L CB -0.203 41.727 42.059 -0.215 0.000 1.278 264 L HN 0.467 nan 8.230 nan 0.000 0.436 265 N N 2.803 121.491 118.700 -0.019 0.000 2.381 265 N HA 0.140 4.880 4.740 -0.000 0.000 0.254 265 N C -0.009 175.514 175.510 0.022 0.000 1.264 265 N CA -0.142 52.915 53.050 0.012 0.000 0.942 265 N CB 0.533 39.045 38.487 0.041 0.000 1.190 265 N HN 0.335 nan 8.380 nan 0.000 0.495 266 K N -0.767 119.659 120.400 0.042 0.000 3.125 266 K HA -0.232 4.088 4.320 -0.000 0.000 0.268 266 K C 0.486 177.182 176.600 0.160 0.000 1.078 266 K CA 0.894 57.228 56.287 0.078 0.000 0.775 266 K CB -1.281 31.264 32.500 0.075 0.000 1.253 266 K HN 0.730 nan 8.250 nan 0.000 0.486 267 K N 0.251 120.750 120.400 0.165 0.000 2.211 267 K HA -0.182 4.137 4.320 -0.000 0.000 0.203 267 K C 1.369 178.169 176.600 0.333 0.000 1.050 267 K CA 1.808 58.291 56.287 0.328 0.000 0.945 267 K CB -0.018 32.673 32.500 0.319 0.000 0.732 267 K HN 0.392 nan 8.250 nan 0.000 0.451 268 D N 1.750 122.250 120.400 0.167 0.000 2.117 268 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 268 D C 2.052 178.424 176.300 0.120 0.000 0.982 268 D CA 1.037 55.096 54.000 0.099 0.000 0.828 268 D CB -0.530 40.295 40.800 0.042 0.000 0.967 268 D HN 0.173 nan 8.370 nan 0.000 0.464 269 V N 0.325 120.322 119.914 0.139 0.000 2.427 269 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 269 V C 2.359 178.565 176.094 0.187 0.000 1.051 269 V CA 1.271 63.645 62.300 0.124 0.000 1.048 269 V CB -0.886 30.998 31.823 0.100 0.000 0.666 269 V HN 0.043 nan 8.190 nan 0.000 0.456 270 F N 2.283 122.319 119.950 0.143 0.000 2.134 270 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 270 F C 2.760 178.715 175.800 0.259 0.000 1.097 270 F CA 1.661 59.792 58.000 0.219 0.000 1.264 270 F CB -0.534 38.600 39.000 0.223 0.000 1.001 270 F HN 0.256 nan 8.300 nan 0.000 0.479 271 S N -0.397 115.434 115.700 0.218 0.000 2.383 271 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 271 S C 1.854 176.429 174.600 -0.041 0.000 1.030 271 S CA 1.419 59.665 58.200 0.078 0.000 1.002 271 S CB -0.595 62.578 63.200 -0.045 0.000 0.829 271 S HN 0.470 nan 8.310 nan 0.000 0.467 272 E N 1.656 121.848 120.200 -0.013 0.000 2.051 272 E HA 0.024 4.374 4.350 -0.000 0.000 0.189 272 E C 2.073 178.650 176.600 -0.038 0.000 0.979 272 E CA 0.942 57.331 56.400 -0.018 0.000 0.803 272 E CB -0.453 29.251 29.700 0.007 0.000 0.761 272 E HN 0.706 nan 8.360 nan 0.000 0.451 273 K N 0.755 121.132 120.400 -0.037 0.000 2.032 273 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 273 K C 2.137 178.746 176.600 0.014 0.000 1.048 273 K CA 1.036 57.309 56.287 -0.023 0.000 0.927 273 K CB -0.247 32.256 32.500 0.005 0.000 0.712 273 K HN -0.021 nan 8.250 nan 0.000 0.441 274 I N 1.937 122.426 120.570 -0.136 0.000 2.423 274 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 274 I C 1.296 177.399 176.117 -0.024 0.000 1.151 274 I CA 1.612 62.815 61.300 -0.162 0.000 1.421 274 I CB -0.050 37.597 38.000 -0.589 0.000 1.079 274 I HN 0.136 nan 8.210 nan 0.000 0.431 275 K N -0.174 120.212 120.400 -0.023 0.000 2.432 275 K HA -0.030 4.290 4.320 -0.000 0.000 0.196 275 K C 1.494 178.119 176.600 0.042 0.000 1.038 275 K CA 0.601 56.898 56.287 0.016 0.000 0.986 275 K CB 0.154 32.655 32.500 0.000 0.000 0.782 275 K HN 0.244 nan 8.250 nan 0.000 0.485 276 K N -0.375 120.048 120.400 0.039 0.000 2.380 276 K HA 0.211 4.531 4.320 -0.000 0.000 0.200 276 K C 0.518 177.130 176.600 0.019 0.000 1.201 276 K CA 0.239 56.535 56.287 0.016 0.000 0.916 276 K CB 0.451 32.939 32.500 -0.021 0.000 1.187 276 K HN -0.033 nan 8.250 nan 0.000 0.498 277 A N 2.454 125.328 122.820 0.090 0.000 2.276 277 A HA 0.440 4.760 4.320 -0.000 0.000 0.316 277 A C -0.933 176.872 177.584 0.367 0.000 1.229 277 A CA -0.489 51.635 52.037 0.144 0.000 0.851 277 A CB -0.105 18.941 19.000 0.077 0.000 1.165 277 A HN 0.267 nan 8.150 nan 0.000 0.513 278 H N 2.094 121.276 119.070 0.186 0.000 2.803 278 H HA 0.054 4.610 4.556 -0.000 0.000 0.330 278 H C 1.020 176.465 175.328 0.195 0.000 1.057 278 H CA -0.588 55.555 56.048 0.158 0.000 1.458 278 H CB 1.154 30.984 29.762 0.115 0.000 1.470 278 H HN 0.663 nan 8.280 nan 0.000 0.560 279 L N 3.499 124.806 121.223 0.141 0.000 2.261 279 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 279 L C 2.218 179.181 176.870 0.155 0.000 1.114 279 L CA 1.592 56.390 54.840 -0.070 0.000 0.777 279 L CB -0.629 41.224 42.059 -0.344 0.000 0.910 279 L HN 0.688 nan 8.230 nan 0.000 0.440 280 S N -1.172 114.666 115.700 0.230 0.000 2.440 280 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 280 S C 2.016 176.729 174.600 0.188 0.000 1.010 280 S CA 1.402 59.738 58.200 0.226 0.000 0.972 280 S CB -0.994 62.322 63.200 0.192 0.000 0.774 280 S HN 0.562 nan 8.310 nan 0.000 0.501 281 I N 0.603 121.291 120.570 0.197 0.000 2.264 281 I HA -0.223 3.946 4.170 -0.000 0.000 0.248 281 I C 2.780 178.933 176.117 0.061 0.000 1.111 281 I CA 1.349 62.731 61.300 0.137 0.000 1.382 281 I CB -0.462 37.634 38.000 0.160 0.000 1.060 281 I HN 0.537 nan 8.210 nan 0.000 0.418 282 C N -0.108 119.202 119.300 0.016 0.000 2.541 282 C HA 0.087 4.547 4.460 -0.000 0.000 0.284 282 C C 0.890 175.705 174.990 -0.291 0.000 1.341 282 C CA -0.231 58.607 59.018 -0.300 0.000 1.732 282 C CB -0.478 26.955 27.740 -0.511 0.000 2.126 282 C HN 0.252 nan 8.230 nan 0.000 0.505 283 F N 1.435 121.509 119.950 0.206 0.000 2.359 283 F HA 0.389 4.916 4.527 -0.000 0.000 0.370 283 F C -1.699 174.204 175.800 0.173 0.000 1.077 283 F CA -2.262 55.873 58.000 0.225 0.000 1.136 283 F CB 0.330 39.503 39.000 0.288 0.000 1.387 283 F HN 0.035 nan 8.300 nan 0.000 0.468 284 P HA -0.178 nan 4.420 nan 0.000 0.218 284 P C 0.961 178.364 177.300 0.173 0.000 1.146 284 P CA 1.439 64.653 63.100 0.190 0.000 0.813 284 P CB 0.318 32.105 31.700 0.145 0.000 0.778 285 D N -2.571 117.960 120.400 0.217 0.000 2.277 285 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 285 D C 0.593 176.962 176.300 0.114 0.000 0.962 285 D CA 0.365 54.464 54.000 0.164 0.000 0.865 285 D CB -0.672 40.246 40.800 0.197 0.000 0.939 285 D HN 0.202 nan 8.370 nan 0.000 0.510 286 Y N 2.152 122.414 120.300 -0.063 0.000 2.804 286 Y HA -0.099 4.451 4.550 -0.000 0.000 0.338 286 Y C 1.053 176.826 175.900 -0.211 0.000 1.252 286 Y CA 0.364 58.252 58.100 -0.353 0.000 1.576 286 Y CB -0.107 38.022 38.460 -0.552 0.000 1.223 286 Y HN -0.190 nan 8.280 nan 0.000 0.536 287 N N 2.673 120.956 118.700 -0.695 0.000 2.368 287 N HA 0.152 4.892 4.740 -0.000 0.000 0.178 287 N C 0.828 175.883 175.510 -0.758 0.000 1.076 287 N CA 0.177 52.896 53.050 -0.552 0.000 0.889 287 N CB 0.108 38.425 38.487 -0.284 0.000 1.040 287 N HN 0.813 nan 8.380 nan 0.000 0.463 288 G N 1.501 109.536 108.800 -1.275 0.000 2.716 288 G HA2 0.139 4.099 3.960 -0.000 0.000 0.251 288 G HA3 0.139 4.099 3.960 -0.000 0.000 0.251 288 G C -2.381 172.166 174.900 -0.587 0.000 1.224 288 G CA -0.656 43.948 45.100 -0.827 0.000 0.891 288 G HN 0.007 nan 8.290 nan 0.000 0.561 289 P HA 0.098 nan 4.420 nan 0.000 0.275 289 P C -0.534 176.826 177.300 0.099 0.000 1.227 289 P CA -0.500 62.568 63.100 -0.054 0.000 0.781 289 P CB 0.920 32.609 31.700 -0.019 0.000 0.906 290 N N 1.420 120.153 118.700 0.056 0.000 3.103 290 N HA 0.068 4.808 4.740 -0.000 0.000 0.305 290 N C -0.140 175.399 175.510 0.049 0.000 1.232 290 N CA 0.117 53.217 53.050 0.083 0.000 1.190 290 N CB -0.499 38.006 38.487 0.031 0.000 1.461 290 N HN 0.412 nan 8.380 nan 0.000 0.538 291 T N -3.044 111.556 114.554 0.076 0.000 2.932 291 T HA 0.166 4.516 4.350 -0.000 0.000 0.289 291 T C 0.995 175.757 174.700 0.103 0.000 1.039 291 T CA -0.778 61.368 62.100 0.077 0.000 1.024 291 T CB 0.977 69.901 68.868 0.093 0.000 1.090 291 T HN 0.231 nan 8.240 nan 0.000 0.496 292 Y N 0.997 121.307 120.300 0.017 0.000 2.081 292 Y HA -0.164 4.386 4.550 -0.000 0.000 0.280 292 Y C 2.534 178.562 175.900 0.213 0.000 1.163 292 Y CA 2.478 60.646 58.100 0.114 0.000 1.135 292 Y CB -0.160 38.347 38.460 0.077 0.000 0.970 292 Y HN 0.952 nan 8.280 nan 0.000 0.498 293 E N -0.289 120.031 120.200 0.201 0.000 2.031 293 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 293 E C 1.873 178.501 176.600 0.047 0.000 0.994 293 E CA 1.608 58.066 56.400 0.097 0.000 0.800 293 E CB -0.219 29.572 29.700 0.152 0.000 0.752 293 E HN 0.574 nan 8.360 nan 0.000 0.447 294 D N 0.167 120.624 120.400 0.095 0.000 2.078 294 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 294 D C 1.928 178.298 176.300 0.117 0.000 0.990 294 D CA 1.442 55.520 54.000 0.131 0.000 0.827 294 D CB -0.290 40.615 40.800 0.175 0.000 0.975 294 D HN 0.286 nan 8.370 nan 0.000 0.451 295 A N 1.226 124.092 122.820 0.077 0.000 1.908 295 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 295 A C 2.388 179.952 177.584 -0.033 0.000 1.181 295 A CA 2.311 54.302 52.037 -0.077 0.000 0.627 295 A CB -1.154 17.851 19.000 0.009 0.000 0.818 295 A HN 0.321 nan 8.150 nan 0.000 0.445 296 G N 0.057 108.840 108.800 -0.029 0.000 2.421 296 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.216 296 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.216 296 G C 1.572 176.358 174.900 -0.190 0.000 1.171 296 G CA 1.135 46.065 45.100 -0.284 0.000 0.775 296 G HN 0.656 nan 8.290 nan 0.000 0.543 297 N N -0.498 118.147 118.700 -0.092 0.000 2.120 297 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 297 N C 2.008 177.495 175.510 -0.039 0.000 1.024 297 N CA 1.260 54.280 53.050 -0.050 0.000 0.852 297 N CB -0.271 38.218 38.487 0.002 0.000 1.003 297 N HN 0.402 nan 8.380 nan 0.000 0.424 298 Y N 1.622 121.834 120.300 -0.146 0.000 2.145 298 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 298 Y C 2.402 178.129 175.900 -0.288 0.000 1.145 298 Y CA 1.519 59.496 58.100 -0.206 0.000 1.148 298 Y CB -0.307 37.971 38.460 -0.303 0.000 0.981 298 Y HN 0.029 nan 8.280 nan 0.000 0.507 299 I N 0.347 120.841 120.570 -0.127 0.000 2.163 299 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 299 I C 2.585 178.691 176.117 -0.019 0.000 1.085 299 I CA 1.872 63.120 61.300 -0.087 0.000 1.347 299 I CB -0.479 37.505 38.000 -0.026 0.000 1.044 299 I HN 0.186 nan 8.210 nan 0.000 0.408 300 K N 0.934 121.287 120.400 -0.078 0.000 2.063 300 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 300 K C 2.058 178.629 176.600 -0.049 0.000 1.048 300 K CA 1.671 57.923 56.287 -0.058 0.000 0.928 300 K CB -0.032 32.409 32.500 -0.098 0.000 0.713 300 K HN 0.124 nan 8.250 nan 0.000 0.442 301 V N 1.590 121.417 119.914 -0.146 0.000 2.407 301 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 301 V C 2.440 178.410 176.094 -0.207 0.000 1.055 301 V CA 1.601 63.792 62.300 -0.181 0.000 1.049 301 V CB -0.464 31.204 31.823 -0.257 0.000 0.662 301 V HN 0.413 nan 8.190 nan 0.000 0.455 302 Q N -0.750 118.853 119.800 -0.330 0.000 2.096 302 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 302 Q C 2.083 177.985 176.000 -0.163 0.000 0.982 302 Q CA 1.841 57.446 55.803 -0.331 0.000 0.850 302 Q CB -0.593 27.850 28.738 -0.492 0.000 0.901 302 Q HN 0.628 nan 8.270 nan 0.000 0.422 303 F N 0.457 120.340 119.950 -0.113 0.000 2.098 303 F HA -0.075 4.451 4.527 -0.000 0.000 0.294 303 F C 2.289 178.134 175.800 0.075 0.000 1.107 303 F CA 0.734 58.688 58.000 -0.076 0.000 1.234 303 F CB -0.427 38.362 39.000 -0.351 0.000 1.002 303 F HN -0.034 nan 8.300 nan 0.000 0.472 304 L N -0.268 121.075 121.223 0.200 0.000 2.131 304 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 304 L C 2.134 179.067 176.870 0.106 0.000 1.092 304 L CA 1.059 55.998 54.840 0.165 0.000 0.759 304 L CB -0.661 41.432 42.059 0.057 0.000 0.903 304 L HN 0.149 nan 8.230 nan 0.000 0.435 305 E N 0.319 120.544 120.200 0.041 0.000 2.409 305 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 305 E C 2.194 178.806 176.600 0.020 0.000 1.024 305 E CA 0.711 57.112 56.400 0.001 0.000 0.861 305 E CB 0.028 29.697 29.700 -0.053 0.000 0.788 305 E HN 0.561 nan 8.360 nan 0.000 0.521 306 L N 0.682 121.948 121.223 0.071 0.000 2.395 306 L HA -0.030 4.309 4.340 -0.000 0.000 0.218 306 L C 1.074 177.943 176.870 -0.002 0.000 1.130 306 L CA -0.053 54.815 54.840 0.047 0.000 0.826 306 L CB -0.297 41.822 42.059 0.100 0.000 0.941 306 L HN -0.052 nan 8.230 nan 0.000 0.451 307 N N 1.038 119.748 118.700 0.016 0.000 2.406 307 N HA -0.031 4.709 4.740 -0.000 0.000 0.269 307 N C 0.867 176.362 175.510 -0.025 0.000 1.210 307 N CA 0.189 53.221 53.050 -0.029 0.000 0.966 307 N CB 0.574 39.062 38.487 0.002 0.000 1.293 307 N HN 0.003 nan 8.380 nan 0.000 0.491 308 M N 2.267 121.846 119.600 -0.034 0.000 2.659 308 M HA 0.065 4.545 4.480 -0.000 0.000 0.243 308 M C 0.483 176.770 176.300 -0.022 0.000 1.111 308 M CA 0.515 55.799 55.300 -0.025 0.000 1.070 308 M CB -0.272 32.312 32.600 -0.026 0.000 1.525 308 M HN 0.399 nan 8.290 nan 0.000 0.517 309 R N -0.694 119.792 120.500 -0.023 0.000 2.507 309 R HA 0.204 4.543 4.340 -0.000 0.000 0.298 309 R C 1.518 177.807 176.300 -0.019 0.000 0.999 309 R CA -0.071 56.019 56.100 -0.016 0.000 1.082 309 R CB -0.668 29.626 30.300 -0.009 0.000 1.246 309 R HN 0.324 nan 8.270 nan 0.000 0.553 310 R N 1.992 122.478 120.500 -0.023 0.000 2.139 310 R HA -0.161 4.178 4.340 -0.000 0.000 0.243 310 R C 1.249 177.532 176.300 -0.028 0.000 1.145 310 R CA 2.186 58.269 56.100 -0.029 0.000 0.976 310 R CB 0.012 30.295 30.300 -0.028 0.000 0.866 310 R HN 0.235 nan 8.270 nan 0.000 0.449 311 D N -0.623 119.764 120.400 -0.021 0.000 2.221 311 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 311 D C 1.581 177.871 176.300 -0.015 0.000 0.982 311 D CA 1.068 55.057 54.000 -0.017 0.000 0.857 311 D CB -0.254 40.537 40.800 -0.014 0.000 0.934 311 D HN 0.263 nan 8.370 nan 0.000 0.475 312 V N -1.151 118.754 119.914 -0.014 0.000 3.635 312 V HA 0.222 4.341 4.120 -0.000 0.000 0.266 312 V C 0.001 176.091 176.094 -0.008 0.000 1.316 312 V CA -0.031 62.264 62.300 -0.008 0.000 1.060 312 V CB -0.169 31.652 31.823 -0.003 0.000 0.820 312 V HN 0.118 nan 8.190 nan 0.000 0.447 313 K N 1.711 122.100 120.400 -0.018 0.000 2.553 313 K HA 0.378 4.698 4.320 -0.000 0.000 0.250 313 K C -0.801 175.760 176.600 -0.065 0.000 0.953 313 K CA -0.501 55.772 56.287 -0.024 0.000 0.800 313 K CB 1.716 34.217 32.500 0.001 0.000 1.243 313 K HN 0.470 nan 8.250 nan 0.000 0.435 314 E N 5.115 125.236 120.200 -0.132 0.000 2.231 314 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 314 E C -0.816 175.556 176.600 -0.381 0.000 0.999 314 E CA -0.735 55.514 56.400 -0.251 0.000 0.827 314 E CB 1.366 30.866 29.700 -0.333 0.000 1.101 314 E HN 0.417 nan 8.360 nan 0.000 0.393 315 I N 3.635 124.044 120.570 -0.267 0.000 2.354 315 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 315 I C -0.849 175.156 176.117 -0.187 0.000 0.989 315 I CA -1.097 60.125 61.300 -0.130 0.000 1.188 315 I CB 0.602 38.661 38.000 0.098 0.000 1.342 315 I HN 0.566 nan 8.210 nan 0.000 0.457 316 Y N 4.097 124.439 120.300 0.070 0.000 2.310 316 Y HA 0.474 5.023 4.550 -0.000 0.000 0.326 316 Y C 0.748 176.681 175.900 0.055 0.000 1.151 316 Y CA -0.701 57.421 58.100 0.038 0.000 1.195 316 Y CB 1.161 39.662 38.460 0.069 0.000 1.210 316 Y HN 0.540 nan 8.280 nan 0.000 0.483 317 S N 2.012 117.761 115.700 0.081 0.000 2.568 317 S HA 0.638 5.108 4.470 -0.000 0.000 0.293 317 S C -1.437 173.092 174.600 -0.118 0.000 1.089 317 S CA -0.922 57.318 58.200 0.066 0.000 0.945 317 S CB 1.780 64.975 63.200 -0.009 0.000 1.077 317 S HN 0.715 nan 8.310 nan 0.000 0.485 318 H N 1.165 120.307 119.070 0.120 0.000 2.806 318 H HA 0.362 4.917 4.556 -0.000 0.000 0.367 318 H C -0.785 174.518 175.328 -0.043 0.000 1.136 318 H CA -0.858 55.208 56.048 0.030 0.000 1.178 318 H CB 1.790 31.520 29.762 -0.053 0.000 1.718 318 H HN 0.490 nan 8.280 nan 0.000 0.540 319 M N 2.893 122.533 119.600 0.068 0.000 2.146 319 M HA 0.175 4.655 4.480 -0.000 0.000 0.357 319 M C 0.569 176.870 176.300 0.003 0.000 1.261 319 M CA -0.107 55.205 55.300 0.020 0.000 1.106 319 M CB 0.416 33.053 32.600 0.062 0.000 1.612 319 M HN 0.673 nan 8.290 nan 0.000 0.470 320 T N -0.550 113.978 114.554 -0.043 0.000 2.887 320 T HA 0.588 4.937 4.350 -0.000 0.000 0.292 320 T C -0.706 173.973 174.700 -0.035 0.000 1.087 320 T CA -0.869 61.171 62.100 -0.100 0.000 1.009 320 T CB 2.185 70.880 68.868 -0.288 0.000 1.203 320 T HN 0.793 nan 8.240 nan 0.000 0.518 321 C N 2.000 121.270 119.300 -0.050 0.000 2.801 321 C HA 0.772 5.232 4.460 -0.000 0.000 0.296 321 C C 1.795 176.754 174.990 -0.051 0.000 1.054 321 C CA 0.024 59.025 59.018 -0.028 0.000 1.442 321 C CB -1.093 26.634 27.740 -0.021 0.000 1.860 321 C HN 1.152 nan 8.230 nan 0.000 0.459 322 A N 3.249 126.046 122.820 -0.039 0.000 1.986 322 A HA -0.166 4.153 4.320 -0.000 0.000 0.220 322 A C 2.122 179.666 177.584 -0.066 0.000 1.171 322 A CA 2.726 54.740 52.037 -0.037 0.000 0.640 322 A CB -0.667 18.330 19.000 -0.004 0.000 0.811 322 A HN 1.211 nan 8.150 nan 0.000 0.451 323 T N -2.745 111.760 114.554 -0.082 0.000 3.113 323 T HA 0.043 4.393 4.350 -0.000 0.000 0.256 323 T C 0.441 175.076 174.700 -0.109 0.000 1.131 323 T CA 0.618 62.647 62.100 -0.118 0.000 1.074 323 T CB -0.182 68.587 68.868 -0.165 0.000 0.944 323 T HN 0.331 nan 8.240 nan 0.000 0.516 324 D N 1.510 121.859 120.400 -0.086 0.000 2.428 324 D HA 0.261 4.901 4.640 -0.000 0.000 0.221 324 D C 1.007 177.260 176.300 -0.079 0.000 1.123 324 D CA -0.198 53.757 54.000 -0.076 0.000 0.869 324 D CB 1.290 42.053 40.800 -0.061 0.000 1.032 324 D HN 0.006 nan 8.370 nan 0.000 0.506 325 T N 2.866 117.368 114.554 -0.087 0.000 2.665 325 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 325 T C 1.641 176.291 174.700 -0.084 0.000 1.035 325 T CA 1.152 63.191 62.100 -0.101 0.000 1.151 325 T CB 0.074 68.878 68.868 -0.108 0.000 0.862 325 T HN 0.416 nan 8.240 nan 0.000 0.438 326 Q N 0.905 120.669 119.800 -0.060 0.000 2.084 326 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 326 Q C 2.306 178.310 176.000 0.006 0.000 0.978 326 Q CA 0.990 56.775 55.803 -0.029 0.000 0.844 326 Q CB -0.743 27.977 28.738 -0.029 0.000 0.898 326 Q HN 0.626 nan 8.270 nan 0.000 0.426 327 N N 0.316 119.004 118.700 -0.020 0.000 2.084 327 N HA -0.132 4.607 4.740 -0.000 0.000 0.190 327 N C 1.789 177.305 175.510 0.010 0.000 1.030 327 N CA 1.563 54.610 53.050 -0.006 0.000 0.849 327 N CB 0.209 38.667 38.487 -0.047 0.000 1.012 327 N HN 0.037 nan 8.380 nan 0.000 0.423 328 V N 1.817 121.703 119.914 -0.045 0.000 2.343 328 V HA -0.207 3.912 4.120 -0.000 0.000 0.247 328 V C 2.605 178.693 176.094 -0.010 0.000 1.051 328 V CA 1.705 63.968 62.300 -0.061 0.000 1.036 328 V CB -0.653 31.120 31.823 -0.085 0.000 0.654 328 V HN 0.398 nan 8.190 nan 0.000 0.451 329 K N -0.386 119.997 120.400 -0.029 0.000 2.032 329 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 329 K C 2.155 178.798 176.600 0.071 0.000 1.048 329 K CA 2.121 58.389 56.287 -0.032 0.000 0.927 329 K CB -0.331 32.128 32.500 -0.068 0.000 0.712 329 K HN 0.394 nan 8.250 nan 0.000 0.441 330 F N 1.118 121.050 119.950 -0.030 0.000 2.075 330 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 330 F C 1.880 177.660 175.800 -0.034 0.000 1.113 330 F CA 1.495 59.489 58.000 -0.010 0.000 1.218 330 F CB -0.393 38.594 39.000 -0.023 0.000 0.984 330 F HN -0.189 nan 8.300 nan 0.000 0.472 331 V N -0.003 119.931 119.914 0.034 0.000 2.392 331 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 331 V C 2.202 178.158 176.094 -0.229 0.000 1.059 331 V CA 2.097 64.233 62.300 -0.273 0.000 1.051 331 V CB -1.009 30.548 31.823 -0.444 0.000 0.658 331 V HN 0.452 nan 8.190 nan 0.000 0.455 332 F N 0.984 120.856 119.950 -0.130 0.000 2.234 332 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 332 F C 2.302 178.139 175.800 0.061 0.000 1.087 332 F CA 1.851 59.856 58.000 0.009 0.000 1.340 332 F CB -0.264 38.749 39.000 0.022 0.000 1.031 332 F HN 0.248 nan 8.300 nan 0.000 0.500 333 D N 0.147 120.603 120.400 0.093 0.000 2.117 333 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 333 D C 2.184 178.417 176.300 -0.112 0.000 0.987 333 D CA 1.309 55.392 54.000 0.138 0.000 0.829 333 D CB -0.001 40.831 40.800 0.054 0.000 0.961 333 D HN 0.360 nan 8.370 nan 0.000 0.460 334 A N 0.443 123.097 122.820 -0.277 0.000 1.969 334 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 334 A C 2.561 180.027 177.584 -0.197 0.000 1.169 334 A CA 1.003 52.892 52.037 -0.248 0.000 0.635 334 A CB -0.557 18.294 19.000 -0.249 0.000 0.810 334 A HN 0.233 nan 8.150 nan 0.000 0.445 335 V N 0.595 120.361 119.914 -0.247 0.000 2.358 335 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 335 V C 3.022 178.952 176.094 -0.274 0.000 1.047 335 V CA 2.389 64.539 62.300 -0.249 0.000 1.035 335 V CB -1.272 30.388 31.823 -0.272 0.000 0.658 335 V HN 0.840 nan 8.190 nan 0.000 0.452 336 T N -2.341 112.028 114.554 -0.307 0.000 2.833 336 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 336 T C 1.541 176.151 174.700 -0.149 0.000 1.054 336 T CA 1.613 63.624 62.100 -0.148 0.000 1.135 336 T CB -0.443 68.402 68.868 -0.039 0.000 0.869 336 T HN 0.379 nan 8.240 nan 0.000 0.466 337 D N 1.255 121.556 120.400 -0.164 0.000 2.117 337 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 337 D C 2.111 178.317 176.300 -0.157 0.000 0.987 337 D CA 0.595 54.506 54.000 -0.148 0.000 0.829 337 D CB -0.219 40.502 40.800 -0.132 0.000 0.961 337 D HN 0.319 nan 8.370 nan 0.000 0.460 338 I N 0.842 121.284 120.570 -0.213 0.000 2.252 338 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 338 I C 2.470 178.479 176.117 -0.182 0.000 1.102 338 I CA 0.718 61.849 61.300 -0.283 0.000 1.385 338 I CB -0.823 36.846 38.000 -0.552 0.000 1.064 338 I HN 0.043 nan 8.210 nan 0.000 0.414 339 I N 0.634 121.113 120.570 -0.153 0.000 2.163 339 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 339 I C 2.573 178.627 176.117 -0.104 0.000 1.085 339 I CA 1.526 62.761 61.300 -0.108 0.000 1.347 339 I CB -0.263 37.679 38.000 -0.097 0.000 1.044 339 I HN 0.103 nan 8.210 nan 0.000 0.408 340 I N 0.620 121.120 120.570 -0.116 0.000 2.179 340 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 340 I C 2.690 178.759 176.117 -0.080 0.000 1.088 340 I CA 1.472 62.708 61.300 -0.107 0.000 1.357 340 I CB -0.450 37.479 38.000 -0.118 0.000 1.051 340 I HN 0.229 nan 8.210 nan 0.000 0.409 341 K N 1.219 121.573 120.400 -0.076 0.000 2.032 341 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 341 K C 1.959 178.542 176.600 -0.029 0.000 1.048 341 K CA 1.851 58.109 56.287 -0.048 0.000 0.927 341 K CB -0.064 32.410 32.500 -0.044 0.000 0.712 341 K HN 0.085 nan 8.250 nan 0.000 0.441 342 E N 0.597 120.780 120.200 -0.028 0.000 2.331 342 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 342 E C 0.941 177.532 176.600 -0.014 0.000 1.008 342 E CA 1.000 57.398 56.400 -0.003 0.000 0.843 342 E CB -0.115 29.588 29.700 0.006 0.000 0.761 342 E HN 0.311 nan 8.360 nan 0.000 0.507 343 N N -0.798 117.882 118.700 -0.034 0.000 2.313 343 N HA 0.055 4.795 4.740 -0.000 0.000 0.207 343 N C -0.763 174.729 175.510 -0.031 0.000 1.141 343 N CA -0.032 52.996 53.050 -0.037 0.000 0.830 343 N CB 0.223 38.675 38.487 -0.058 0.000 1.008 343 N HN -0.049 nan 8.380 nan 0.000 0.481 344 L N 0.000 121.209 121.223 -0.023 0.000 2.949 344 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 344 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 344 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502