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 3qbw_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYLGLMSGT SLDGMDIVLI EQGDRTTLLA SHYLPMPAGL REDILALCVP DATA SEQUENCE GPDEIARAAE VEQRWVALAA QGVRELLLQQ QMSPDEVRAI GSHGQTIRHE DATA SEQUENCE PARHFTVQIG NPALLAELTG IDVVADFRRR DVAAGGQGAP LVPAFHQALF DATA SEQUENCE XXXXXSRAVL NIGGFSNVSL LXXXXXXRGF DCGPGNVLMD AWIHHQRGEH DATA SEQUENCE FDRDGAWAAS GQVNHALLAS LLADEFFAAR GPKSTGRERF NLPWLQEHLA DATA SEQUENCE RHPALPAADI QATLLELSAR SISESLLDAQ PDXXXVLVCG GGAFNTALMK DATA SEQUENCE RLAMLMPEAR VASTDEYGIP PAWMEGMAFA WLAHRFLERL PGNCPDVTGA DATA SEQUENCE LGPRTLGALY P 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.215 177.300 -0.141 0.000 1.155 2 P CA 0.000 63.033 63.100 -0.111 0.000 0.800 2 P CB 0.000 31.518 31.700 -0.304 0.000 0.726 3 R N -0.051 120.281 120.500 -0.280 0.000 2.368 3 R HA 0.690 5.030 4.340 -0.000 0.000 0.302 3 R C -0.979 175.061 176.300 -0.433 0.000 1.002 3 R CA -0.362 55.620 56.100 -0.195 0.000 0.929 3 R CB 0.685 30.924 30.300 -0.102 0.000 1.073 3 R HN 0.371 nan 8.270 nan 0.000 0.464 4 Y N 1.677 122.013 120.300 0.061 0.000 2.499 4 Y HA 0.391 4.941 4.550 -0.000 0.000 0.347 4 Y C -0.209 175.723 175.900 0.054 0.000 0.987 4 Y CA -0.967 57.172 58.100 0.065 0.000 1.044 4 Y CB 1.631 40.147 38.460 0.094 0.000 1.245 4 Y HN 0.241 nan 8.280 nan 0.000 0.461 5 L N 2.128 123.474 121.223 0.206 0.000 2.307 5 L HA 0.715 5.055 4.340 -0.000 0.000 0.282 5 L C 0.474 177.442 176.870 0.162 0.000 1.051 5 L CA -0.566 54.355 54.840 0.135 0.000 0.804 5 L CB 1.278 43.381 42.059 0.073 0.000 1.197 5 L HN 0.851 nan 8.230 nan 0.000 0.431 6 G N 3.026 111.902 108.800 0.127 0.000 2.416 6 G HA2 0.575 4.535 3.960 -0.000 0.000 0.324 6 G HA3 0.575 4.535 3.960 -0.000 0.000 0.324 6 G C -1.597 173.379 174.900 0.126 0.000 1.194 6 G CA -0.344 44.843 45.100 0.146 0.000 0.922 6 G HN 0.352 nan 8.290 nan 0.000 0.467 7 L N 3.066 124.381 121.223 0.153 0.000 2.342 7 L HA 0.843 5.183 4.340 -0.000 0.000 0.276 7 L C -0.636 176.329 176.870 0.157 0.000 0.997 7 L CA -1.038 53.878 54.840 0.127 0.000 0.838 7 L CB 1.690 43.821 42.059 0.120 0.000 1.224 7 L HN 0.513 nan 8.230 nan 0.000 0.416 8 M N 4.256 123.949 119.600 0.154 0.000 2.465 8 M HA 0.707 5.187 4.480 -0.000 0.000 0.316 8 M C -1.076 175.365 176.300 0.236 0.000 1.121 8 M CA -0.040 55.354 55.300 0.158 0.000 0.934 8 M CB 2.110 34.792 32.600 0.136 0.000 1.692 8 M HN 0.513 nan 8.290 nan 0.000 0.444 9 S N 3.163 119.051 115.700 0.312 0.000 2.423 9 S HA 0.690 5.160 4.470 -0.000 0.000 0.213 9 S C -0.312 174.459 174.600 0.285 0.000 1.131 9 S CA -0.279 58.123 58.200 0.337 0.000 1.155 9 S CB -0.111 63.433 63.200 0.573 0.000 1.202 9 S HN 1.106 nan 8.310 nan 0.000 0.441 10 G N 1.704 110.619 108.800 0.192 0.000 2.553 10 G HA2 0.328 4.288 3.960 -0.000 0.000 0.278 10 G HA3 0.328 4.288 3.960 -0.000 0.000 0.278 10 G C 1.210 176.203 174.900 0.154 0.000 1.349 10 G CA 0.173 45.358 45.100 0.141 0.000 1.037 10 G HN 0.865 nan 8.290 nan 0.000 0.508 11 T N -2.793 111.852 114.554 0.151 0.000 3.072 11 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 11 T C 2.119 176.895 174.700 0.128 0.000 1.127 11 T CA 1.470 63.671 62.100 0.168 0.000 1.107 11 T CB -0.044 68.992 68.868 0.280 0.000 0.910 11 T HN 0.204 nan 8.240 nan 0.000 0.513 12 S N 1.199 116.958 115.700 0.098 0.000 2.461 12 S HA 0.264 4.734 4.470 -0.000 0.000 0.228 12 S C 1.103 175.751 174.600 0.080 0.000 1.005 12 S CA 0.307 58.545 58.200 0.062 0.000 0.942 12 S CB -0.616 62.608 63.200 0.039 0.000 0.776 12 S HN 0.611 nan 8.310 nan 0.000 0.514 13 L N 1.559 122.850 121.223 0.114 0.000 4.001 13 L HA -0.268 4.072 4.340 -0.000 0.000 0.413 13 L C 1.420 178.380 176.870 0.150 0.000 1.185 13 L CA 0.642 55.558 54.840 0.127 0.000 0.963 13 L CB -1.542 40.574 42.059 0.094 0.000 1.976 13 L HN 0.448 nan 8.230 nan 0.000 0.939 14 D N -0.108 120.401 120.400 0.182 0.000 2.117 14 D HA 0.049 4.689 4.640 -0.000 0.000 0.197 14 D C 1.088 177.537 176.300 0.247 0.000 0.987 14 D CA 1.584 55.738 54.000 0.257 0.000 0.829 14 D CB 0.335 41.291 40.800 0.260 0.000 0.961 14 D HN 0.529 nan 8.370 nan 0.000 0.460 15 G N -0.480 108.424 108.800 0.172 0.000 2.325 15 G HA2 0.390 4.350 3.960 -0.000 0.000 0.295 15 G HA3 0.390 4.350 3.960 -0.000 0.000 0.295 15 G C -1.845 173.019 174.900 -0.060 0.000 1.274 15 G CA -0.586 44.463 45.100 -0.086 0.000 0.857 15 G HN 0.135 nan 8.290 nan 0.000 0.499 16 M N 1.261 120.703 119.600 -0.263 0.000 2.243 16 M HA 0.442 4.922 4.480 -0.000 0.000 0.324 16 M C -1.496 174.768 176.300 -0.060 0.000 1.031 16 M CA -0.753 54.471 55.300 -0.128 0.000 0.949 16 M CB 1.601 34.038 32.600 -0.270 0.000 1.615 16 M HN 0.414 nan 8.290 nan 0.000 0.430 17 D N 5.885 126.363 120.400 0.130 0.000 2.233 17 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 17 D C -0.836 175.511 176.300 0.078 0.000 1.074 17 D CA 0.065 54.201 54.000 0.227 0.000 0.838 17 D CB 1.463 42.531 40.800 0.446 0.000 1.124 17 D HN 0.466 nan 8.370 nan 0.000 0.475 18 I N 1.632 122.193 120.570 -0.014 0.000 2.436 18 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 18 I C -0.085 175.963 176.117 -0.115 0.000 1.010 18 I CA -1.074 60.210 61.300 -0.027 0.000 1.098 18 I CB 1.999 39.994 38.000 -0.007 0.000 1.266 18 I HN 0.112 nan 8.210 nan 0.000 0.434 19 V N 4.322 124.202 119.914 -0.057 0.000 2.823 19 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 19 V C -1.186 174.903 176.094 -0.009 0.000 1.072 19 V CA -0.926 61.325 62.300 -0.082 0.000 0.937 19 V CB 2.085 33.899 31.823 -0.016 0.000 1.013 19 V HN 0.585 nan 8.190 nan 0.000 0.430 20 L N 5.586 126.802 121.223 -0.012 0.000 2.325 20 L HA 0.810 5.150 4.340 -0.000 0.000 0.281 20 L C -0.476 176.434 176.870 0.067 0.000 1.004 20 L CA -0.329 54.529 54.840 0.030 0.000 0.823 20 L CB 1.299 43.359 42.059 0.001 0.000 1.236 20 L HN 0.894 nan 8.230 nan 0.000 0.415 21 I N 0.704 121.346 120.570 0.120 0.000 2.693 21 I HA 0.739 4.909 4.170 -0.000 0.000 0.303 21 I C -0.812 175.407 176.117 0.170 0.000 1.025 21 I CA -0.819 60.574 61.300 0.156 0.000 1.086 21 I CB 2.037 40.156 38.000 0.197 0.000 1.268 21 I HN 0.628 nan 8.210 nan 0.000 0.440 22 E N 3.121 123.416 120.200 0.158 0.000 2.156 22 E HA 0.352 4.702 4.350 -0.000 0.000 0.279 22 E C -1.097 175.636 176.600 0.222 0.000 0.965 22 E CA -0.336 56.157 56.400 0.155 0.000 0.789 22 E CB 1.337 31.100 29.700 0.104 0.000 1.098 22 E HN 0.603 nan 8.360 nan 0.000 0.397 23 Q N 2.929 122.906 119.800 0.295 0.000 2.331 23 Q HA 0.696 5.036 4.340 -0.000 0.000 0.267 23 Q C -0.544 175.637 176.000 0.302 0.000 1.006 23 Q CA -0.230 55.791 55.803 0.363 0.000 0.818 23 Q CB 1.669 30.764 28.738 0.595 0.000 1.276 23 Q HN 0.650 nan 8.270 nan 0.000 0.450 24 G N 1.341 110.283 108.800 0.237 0.000 3.508 24 G HA2 0.266 4.226 3.960 -0.000 0.000 0.172 24 G HA3 0.266 4.226 3.960 -0.000 0.000 0.172 24 G C 0.403 175.403 174.900 0.167 0.000 1.231 24 G CA 0.449 45.664 45.100 0.191 0.000 1.218 24 G HN 0.586 nan 8.290 nan 0.000 0.709 25 D N -0.198 120.272 120.400 0.116 0.000 2.092 25 D HA 0.335 4.975 4.640 -0.000 0.000 0.193 25 D C 1.567 177.921 176.300 0.090 0.000 0.994 25 D CA 3.050 57.104 54.000 0.091 0.000 0.828 25 D CB -0.466 40.373 40.800 0.066 0.000 0.963 25 D HN 0.858 nan 8.370 nan 0.000 0.450 26 R N -1.370 119.185 120.500 0.091 0.000 2.923 26 R HA 0.711 5.051 4.340 -0.000 0.000 0.252 26 R C -0.126 176.246 176.300 0.119 0.000 1.130 26 R CA 0.139 56.284 56.100 0.075 0.000 1.043 26 R CB 0.350 30.676 30.300 0.044 0.000 1.205 26 R HN 0.265 nan 8.270 nan 0.000 0.495 27 T N 1.494 116.108 114.554 0.099 0.000 2.758 27 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 27 T C -0.755 174.014 174.700 0.115 0.000 0.981 27 T CA -0.179 62.016 62.100 0.158 0.000 0.965 27 T CB 1.225 70.228 68.868 0.225 0.000 0.927 27 T HN 0.600 nan 8.240 nan 0.000 0.448 28 T N 3.654 118.289 114.554 0.134 0.000 2.824 28 T HA 0.425 4.775 4.350 -0.000 0.000 0.282 28 T C -0.447 174.329 174.700 0.125 0.000 0.993 28 T CA -0.674 61.494 62.100 0.112 0.000 0.967 28 T CB 1.299 70.224 68.868 0.095 0.000 0.960 28 T HN 0.362 nan 8.240 nan 0.000 0.441 29 L N 4.664 125.963 121.223 0.125 0.000 2.369 29 L HA 0.326 4.666 4.340 -0.000 0.000 0.279 29 L C 0.653 177.577 176.870 0.089 0.000 1.108 29 L CA 0.233 55.146 54.840 0.121 0.000 0.852 29 L CB -0.198 41.953 42.059 0.155 0.000 1.169 29 L HN 0.735 nan 8.230 nan 0.000 0.452 30 L N 4.899 126.163 121.223 0.068 0.000 2.168 30 L HA 0.415 4.755 4.340 -0.000 0.000 0.203 30 L C 0.759 177.644 176.870 0.025 0.000 1.078 30 L CA 0.637 55.505 54.840 0.046 0.000 0.780 30 L CB -0.260 41.822 42.059 0.038 0.000 0.939 30 L HN 0.791 nan 8.230 nan 0.000 0.451 31 A N -0.869 121.949 122.820 -0.002 0.000 2.605 31 A HA 0.615 4.935 4.320 -0.000 0.000 0.294 31 A C -0.898 176.604 177.584 -0.137 0.000 1.062 31 A CA -0.191 51.821 52.037 -0.042 0.000 0.682 31 A CB 1.443 20.424 19.000 -0.033 0.000 1.278 31 A HN 0.035 nan 8.150 nan 0.000 0.410 32 S N 0.119 115.682 115.700 -0.229 0.000 2.632 32 S HA 0.874 5.344 4.470 -0.000 0.000 0.289 32 S C -0.951 173.472 174.600 -0.296 0.000 1.115 32 S CA -0.496 57.393 58.200 -0.518 0.000 0.889 32 S CB 1.736 64.163 63.200 -1.288 0.000 1.116 32 S HN 1.707 nan 8.310 nan 0.000 0.486 33 H N -0.311 118.474 119.070 -0.475 0.000 3.099 33 H HA 0.465 5.021 4.556 -0.000 0.000 0.342 33 H C -2.377 172.879 175.328 -0.119 0.000 1.054 33 H CA -0.313 55.609 56.048 -0.210 0.000 1.328 33 H CB 1.261 30.937 29.762 -0.144 0.000 1.876 33 H HN 0.758 nan 8.280 nan 0.000 0.495 34 Y N 5.662 125.692 120.300 -0.450 0.000 2.364 34 Y HA 0.553 5.103 4.550 0.000 0.000 0.340 34 Y C -1.590 174.156 175.900 -0.257 0.000 0.975 34 Y CA -0.867 57.127 58.100 -0.176 0.000 1.089 34 Y CB 1.056 39.574 38.460 0.096 0.000 1.192 34 Y HN 0.585 nan 8.280 nan 0.000 0.454 35 L N 9.069 129.930 121.223 -0.604 0.000 2.343 35 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 35 L C -2.431 174.028 176.870 -0.686 0.000 0.996 35 L CA -2.205 52.347 54.840 -0.480 0.000 0.831 35 L CB 1.890 43.789 42.059 -0.266 0.000 1.232 35 L HN 0.550 nan 8.230 nan 0.000 0.413 36 P HA 0.043 nan 4.420 nan 0.000 0.269 36 P C -0.441 176.764 177.300 -0.158 0.000 1.215 36 P CA -0.408 62.533 63.100 -0.266 0.000 0.780 36 P CB 0.516 32.211 31.700 -0.009 0.000 0.898 37 M N 4.740 124.304 119.600 -0.059 0.000 2.184 37 M HA 0.296 4.776 4.480 -0.000 0.000 0.351 37 M C -2.308 174.009 176.300 0.027 0.000 1.395 37 M CA -2.210 53.087 55.300 -0.006 0.000 1.117 37 M CB -0.175 32.464 32.600 0.064 0.000 1.708 37 M HN 0.145 nan 8.290 nan 0.000 0.468 38 P HA 0.128 nan 4.420 nan 0.000 0.266 38 P C -0.230 177.107 177.300 0.061 0.000 1.195 38 P CA 0.012 63.129 63.100 0.028 0.000 0.768 38 P CB 0.572 32.281 31.700 0.015 0.000 0.838 39 A N 3.659 126.521 122.820 0.070 0.000 1.908 39 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 39 A C 2.311 179.943 177.584 0.081 0.000 1.181 39 A CA 2.162 54.259 52.037 0.100 0.000 0.627 39 A CB -1.718 17.344 19.000 0.103 0.000 0.818 39 A HN 0.642 nan 8.150 nan 0.000 0.445 40 G N -0.217 108.619 108.800 0.061 0.000 2.446 40 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 40 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 40 G C 1.503 176.438 174.900 0.059 0.000 1.168 40 G CA 1.343 46.475 45.100 0.054 0.000 0.771 40 G HN 0.506 nan 8.290 nan 0.000 0.551 41 L N 0.514 121.775 121.223 0.063 0.000 2.072 41 L HA 0.165 4.505 4.340 -0.000 0.000 0.205 41 L C 2.744 179.669 176.870 0.091 0.000 1.079 41 L CA 1.954 56.842 54.840 0.079 0.000 0.752 41 L CB -0.579 41.531 42.059 0.084 0.000 0.906 41 L HN 0.243 nan 8.230 nan 0.000 0.436 42 R N -0.495 120.058 120.500 0.089 0.000 2.096 42 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 42 R C 1.953 178.290 176.300 0.062 0.000 1.139 42 R CA 1.807 57.957 56.100 0.083 0.000 0.952 42 R CB -0.208 30.143 30.300 0.085 0.000 0.854 42 R HN 0.408 nan 8.270 nan 0.000 0.436 43 E N 0.611 120.847 120.200 0.060 0.000 2.150 43 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 43 E C 1.591 178.223 176.600 0.053 0.000 0.985 43 E CA 0.982 57.414 56.400 0.054 0.000 0.814 43 E CB -0.187 29.550 29.700 0.062 0.000 0.752 43 E HN 0.441 nan 8.360 nan 0.000 0.466 44 D N 0.481 120.913 120.400 0.054 0.000 2.183 44 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 44 D C 2.091 178.417 176.300 0.044 0.000 0.969 44 D CA 0.407 54.436 54.000 0.048 0.000 0.842 44 D CB -0.103 40.726 40.800 0.047 0.000 0.957 44 D HN 0.202 nan 8.370 nan 0.000 0.484 45 I N 0.442 121.044 120.570 0.053 0.000 2.202 45 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 45 I C 2.355 178.496 176.117 0.040 0.000 1.091 45 I CA 0.671 61.996 61.300 0.042 0.000 1.368 45 I CB -0.123 37.913 38.000 0.060 0.000 1.058 45 I HN -0.044 nan 8.210 nan 0.000 0.410 46 L N 0.555 121.807 121.223 0.047 0.000 2.127 46 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 46 L C 2.734 179.634 176.870 0.051 0.000 1.089 46 L CA 1.241 56.111 54.840 0.050 0.000 0.757 46 L CB -0.639 41.449 42.059 0.047 0.000 0.899 46 L HN 0.265 nan 8.230 nan 0.000 0.434 47 A N -0.415 122.433 122.820 0.047 0.000 2.067 47 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 47 A C 2.107 179.714 177.584 0.038 0.000 1.158 47 A CA 1.095 53.158 52.037 0.044 0.000 0.661 47 A CB -0.415 18.610 19.000 0.041 0.000 0.801 47 A HN 0.415 nan 8.150 nan 0.000 0.452 48 L N -1.353 119.889 121.223 0.032 0.000 2.558 48 L HA -0.026 4.314 4.340 -0.000 0.000 0.225 48 L C 1.533 178.423 176.870 0.033 0.000 1.128 48 L CA -0.033 54.822 54.840 0.025 0.000 0.868 48 L CB -0.050 42.014 42.059 0.009 0.000 1.006 48 L HN 0.398 nan 8.230 nan 0.000 0.454 49 C N -0.414 118.912 119.300 0.042 0.000 2.576 49 C HA 0.141 4.601 4.460 -0.000 0.000 0.267 49 C C 1.037 176.061 174.990 0.057 0.000 1.364 49 C CA -0.500 58.550 59.018 0.052 0.000 1.723 49 C CB -1.072 26.705 27.740 0.061 0.000 1.778 49 C HN 0.319 nan 8.230 nan 0.000 0.572 50 V N -3.654 116.291 119.914 0.053 0.000 2.962 50 V HA 0.613 4.733 4.120 -0.000 0.000 0.313 50 V C -3.025 173.097 176.094 0.048 0.000 1.099 50 V CA -2.885 59.447 62.300 0.053 0.000 0.971 50 V CB 0.811 32.667 31.823 0.055 0.000 1.028 50 V HN -0.229 nan 8.190 nan 0.000 0.430 51 P HA 0.471 nan 4.420 nan 0.000 0.265 51 P C 0.189 177.509 177.300 0.033 0.000 1.187 51 P CA 0.978 64.102 63.100 0.040 0.000 0.766 51 P CB 0.513 32.238 31.700 0.040 0.000 0.820 52 G N 2.265 111.081 108.800 0.025 0.000 2.550 52 G HA2 0.561 4.521 3.960 -0.000 0.000 0.293 52 G HA3 0.561 4.521 3.960 -0.000 0.000 0.293 52 G C -3.213 171.696 174.900 0.015 0.000 1.402 52 G CA -0.870 44.243 45.100 0.022 0.000 0.784 52 G HN 0.312 nan 8.290 nan 0.000 0.482 53 P HA 0.358 nan 4.420 nan 0.000 0.279 53 P C -0.368 176.936 177.300 0.007 0.000 1.252 53 P CA 0.144 63.250 63.100 0.009 0.000 0.811 53 P CB 1.340 33.047 31.700 0.011 0.000 1.035 54 D N -0.108 120.294 120.400 0.003 0.000 2.811 54 D HA -0.178 4.462 4.640 -0.000 0.000 0.231 54 D C 0.784 177.083 176.300 -0.001 0.000 1.157 54 D CA 1.075 55.075 54.000 0.000 0.000 0.716 54 D CB -1.160 39.642 40.800 0.004 0.000 1.077 54 D HN 0.502 nan 8.370 nan 0.000 0.428 55 E N -0.442 119.756 120.200 -0.004 0.000 2.110 55 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 55 E C 2.276 178.867 176.600 -0.014 0.000 0.988 55 E CA 1.152 57.548 56.400 -0.007 0.000 0.804 55 E CB 0.079 29.775 29.700 -0.008 0.000 0.745 55 E HN 0.566 nan 8.360 nan 0.000 0.458 56 I N 0.907 121.466 120.570 -0.018 0.000 2.179 56 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 56 I C 2.498 178.605 176.117 -0.016 0.000 1.088 56 I CA 1.026 62.312 61.300 -0.022 0.000 1.357 56 I CB -0.251 37.734 38.000 -0.025 0.000 1.051 56 I HN 0.102 nan 8.210 nan 0.000 0.409 57 A N 0.706 123.520 122.820 -0.010 0.000 1.897 57 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 57 A C 2.365 179.948 177.584 -0.002 0.000 1.181 57 A CA 1.242 53.275 52.037 -0.005 0.000 0.620 57 A CB -0.507 18.492 19.000 -0.002 0.000 0.821 57 A HN 0.272 nan 8.150 nan 0.000 0.443 58 R N -0.391 120.108 120.500 -0.001 0.000 2.091 58 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 58 R C 2.424 178.723 176.300 -0.000 0.000 1.136 58 R CA 1.336 57.438 56.100 0.003 0.000 0.959 58 R CB -0.458 29.846 30.300 0.007 0.000 0.856 58 R HN 0.506 nan 8.270 nan 0.000 0.437 59 A N 0.922 123.736 122.820 -0.010 0.000 1.969 59 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 59 A C 2.304 179.874 177.584 -0.024 0.000 1.169 59 A CA 1.521 53.544 52.037 -0.023 0.000 0.635 59 A CB -0.507 18.472 19.000 -0.035 0.000 0.810 59 A HN 0.401 nan 8.150 nan 0.000 0.445 60 A N -0.157 122.653 122.820 -0.017 0.000 1.930 60 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 60 A C 1.921 179.506 177.584 0.001 0.000 1.175 60 A CA 1.501 53.530 52.037 -0.013 0.000 0.627 60 A CB -0.392 18.602 19.000 -0.011 0.000 0.815 60 A HN 0.625 nan 8.150 nan 0.000 0.443 61 E N -0.363 119.842 120.200 0.007 0.000 2.072 61 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 61 E C 1.984 178.603 176.600 0.031 0.000 0.982 61 E CA 1.085 57.495 56.400 0.017 0.000 0.803 61 E CB -0.240 29.469 29.700 0.016 0.000 0.755 61 E HN 0.361 nan 8.360 nan 0.000 0.453 62 V N 1.700 121.631 119.914 0.029 0.000 2.332 62 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 62 V C 2.371 178.514 176.094 0.082 0.000 1.055 62 V CA 2.133 64.463 62.300 0.051 0.000 1.038 62 V CB -0.488 31.355 31.823 0.033 0.000 0.651 62 V HN 0.299 nan 8.190 nan 0.000 0.450 63 E N -0.180 120.043 120.200 0.040 0.000 2.070 63 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 63 E C 2.303 178.974 176.600 0.117 0.000 1.004 63 E CA 1.865 58.293 56.400 0.047 0.000 0.805 63 E CB -0.151 29.536 29.700 -0.022 0.000 0.744 63 E HN 0.681 nan 8.360 nan 0.000 0.451 64 Q N -0.214 119.628 119.800 0.070 0.000 2.112 64 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 64 Q C 2.362 178.408 176.000 0.077 0.000 0.987 64 Q CA 1.678 57.518 55.803 0.062 0.000 0.858 64 Q CB -0.110 28.649 28.738 0.035 0.000 0.905 64 Q HN 0.240 nan 8.270 nan 0.000 0.420 65 R N -0.823 119.731 120.500 0.090 0.000 2.073 65 R HA -0.142 4.197 4.340 -0.000 0.000 0.229 65 R C 1.905 178.267 176.300 0.104 0.000 1.120 65 R CA 1.244 57.390 56.100 0.077 0.000 0.967 65 R CB -0.384 29.960 30.300 0.073 0.000 0.862 65 R HN 0.367 nan 8.270 nan 0.000 0.436 66 W N 1.169 122.454 121.300 -0.024 0.000 2.335 66 W HA -0.222 4.438 4.660 -0.000 0.000 0.311 66 W C 1.869 178.368 176.519 -0.034 0.000 1.213 66 W CA 1.373 58.701 57.345 -0.028 0.000 1.274 66 W CB -0.151 29.290 29.460 -0.033 0.000 1.148 66 W HN -0.230 nan 8.180 nan 0.000 0.498 67 V N 0.811 120.882 119.914 0.262 0.000 2.453 67 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 67 V C 2.436 178.509 176.094 -0.035 0.000 1.048 67 V CA 1.839 64.211 62.300 0.120 0.000 1.049 67 V CB -1.576 30.337 31.823 0.151 0.000 0.672 67 V HN 0.316 nan 8.190 nan 0.000 0.457 68 A N 0.059 122.868 122.820 -0.019 0.000 1.883 68 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 68 A C 2.178 179.705 177.584 -0.095 0.000 1.186 68 A CA 2.187 54.198 52.037 -0.044 0.000 0.624 68 A CB -0.663 18.325 19.000 -0.020 0.000 0.822 68 A HN 0.427 nan 8.150 nan 0.000 0.444 69 L N -0.162 120.979 121.223 -0.137 0.000 1.989 69 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 69 L C 2.778 179.493 176.870 -0.258 0.000 1.071 69 L CA 2.391 57.112 54.840 -0.197 0.000 0.749 69 L CB -0.941 40.964 42.059 -0.257 0.000 0.890 69 L HN 0.388 nan 8.230 nan 0.000 0.431 70 A N -0.669 121.917 122.820 -0.391 0.000 1.892 70 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 70 A C 2.439 179.901 177.584 -0.203 0.000 1.188 70 A CA 2.324 54.125 52.037 -0.393 0.000 0.631 70 A CB -1.305 17.366 19.000 -0.549 0.000 0.822 70 A HN 0.598 nan 8.150 nan 0.000 0.447 71 A N -1.164 121.569 122.820 -0.145 0.000 1.930 71 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 71 A C 2.201 179.731 177.584 -0.089 0.000 1.175 71 A CA 1.752 53.733 52.037 -0.093 0.000 0.627 71 A CB -0.605 18.358 19.000 -0.062 0.000 0.815 71 A HN 0.674 nan 8.150 nan 0.000 0.443 72 Q N -0.532 119.214 119.800 -0.090 0.000 2.077 72 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 72 Q C 2.082 178.037 176.000 -0.076 0.000 0.989 72 Q CA 1.971 57.731 55.803 -0.073 0.000 0.853 72 Q CB -0.554 28.145 28.738 -0.065 0.000 0.907 72 Q HN 0.594 nan 8.270 nan 0.000 0.418 73 G N -0.129 108.625 108.800 -0.076 0.000 2.418 73 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 73 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 73 G C 1.448 176.247 174.900 -0.168 0.000 1.158 73 G CA 0.925 46.004 45.100 -0.035 0.000 0.771 73 G HN 0.304 nan 8.290 nan 0.000 0.545 74 V N 0.707 120.542 119.914 -0.131 0.000 2.287 74 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 74 V C 2.801 178.806 176.094 -0.149 0.000 1.053 74 V CA 2.267 64.489 62.300 -0.130 0.000 1.027 74 V CB -0.474 31.299 31.823 -0.082 0.000 0.646 74 V HN 0.432 nan 8.190 nan 0.000 0.447 75 R N 0.074 120.500 120.500 -0.124 0.000 2.073 75 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 75 R C 2.304 178.518 176.300 -0.142 0.000 1.134 75 R CA 2.115 58.150 56.100 -0.108 0.000 0.952 75 R CB -0.262 29.992 30.300 -0.076 0.000 0.850 75 R HN 0.635 nan 8.270 nan 0.000 0.433 76 E N 0.508 120.599 120.200 -0.182 0.000 2.058 76 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 76 E C 1.995 178.395 176.600 -0.333 0.000 0.997 76 E CA 1.505 57.772 56.400 -0.221 0.000 0.801 76 E CB -0.231 29.354 29.700 -0.192 0.000 0.746 76 E HN 0.208 nan 8.360 nan 0.000 0.450 77 L N 0.903 121.805 121.223 -0.534 0.000 2.017 77 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 77 L C 2.061 178.809 176.870 -0.204 0.000 1.073 77 L CA 1.610 56.188 54.840 -0.437 0.000 0.745 77 L CB -0.342 41.472 42.059 -0.409 0.000 0.894 77 L HN 0.127 nan 8.230 nan 0.000 0.432 78 L N -1.434 119.692 121.223 -0.162 0.000 2.046 78 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 78 L C 2.503 179.325 176.870 -0.080 0.000 1.077 78 L CA 1.194 55.974 54.840 -0.100 0.000 0.747 78 L CB -0.553 41.457 42.059 -0.082 0.000 0.896 78 L HN 0.293 nan 8.230 nan 0.000 0.432 79 L N -0.792 120.380 121.223 -0.086 0.000 2.017 79 L HA -0.254 4.085 4.340 -0.000 0.000 0.208 79 L C 2.657 179.496 176.870 -0.051 0.000 1.073 79 L CA 1.402 56.206 54.840 -0.061 0.000 0.745 79 L CB -0.490 41.535 42.059 -0.056 0.000 0.894 79 L HN 0.308 nan 8.230 nan 0.000 0.432 80 Q N -0.681 119.081 119.800 -0.064 0.000 2.224 80 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 80 Q C 1.697 177.680 176.000 -0.029 0.000 0.970 80 Q CA 0.893 56.673 55.803 -0.039 0.000 0.865 80 Q CB 0.101 28.819 28.738 -0.032 0.000 0.922 80 Q HN 0.444 nan 8.270 nan 0.000 0.445 81 Q N -0.001 119.775 119.800 -0.041 0.000 2.320 81 Q HA 0.035 4.375 4.340 -0.000 0.000 0.201 81 Q C -0.375 175.610 176.000 -0.024 0.000 0.910 81 Q CA 0.159 55.944 55.803 -0.029 0.000 0.946 81 Q CB 0.632 29.348 28.738 -0.035 0.000 1.062 81 Q HN 0.389 nan 8.270 nan 0.000 0.503 82 Q N 0.551 120.335 119.800 -0.026 0.000 2.435 82 Q HA -0.197 4.143 4.340 -0.000 0.000 0.312 82 Q C -0.274 175.712 176.000 -0.024 0.000 1.333 82 Q CA 0.714 56.503 55.803 -0.023 0.000 0.883 82 Q CB -1.895 26.834 28.738 -0.015 0.000 1.170 82 Q HN 0.463 nan 8.270 nan 0.000 0.443 83 M N -2.160 117.421 119.600 -0.032 0.000 2.530 83 M HA 0.684 5.164 4.480 -0.000 0.000 0.307 83 M C 0.022 176.300 176.300 -0.035 0.000 1.161 83 M CA -0.915 54.366 55.300 -0.032 0.000 0.903 83 M CB 2.113 34.694 32.600 -0.032 0.000 1.711 83 M HN 0.071 nan 8.290 nan 0.000 0.451 84 S N 0.538 116.219 115.700 -0.032 0.000 2.652 84 S HA 0.534 5.004 4.470 -0.000 0.000 0.270 84 S C -2.203 172.377 174.600 -0.035 0.000 1.243 84 S CA -1.043 57.138 58.200 -0.032 0.000 0.999 84 S CB 0.830 64.014 63.200 -0.026 0.000 0.973 84 S HN 0.616 nan 8.310 nan 0.000 0.544 85 P HA -0.090 nan 4.420 nan 0.000 0.217 85 P C 0.538 177.819 177.300 -0.033 0.000 1.148 85 P CA 1.168 64.248 63.100 -0.032 0.000 0.828 85 P CB -0.084 31.601 31.700 -0.027 0.000 0.783 86 D N -0.458 119.924 120.400 -0.031 0.000 2.350 86 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 86 D C 1.333 177.608 176.300 -0.042 0.000 0.968 86 D CA 0.806 54.787 54.000 -0.032 0.000 0.894 86 D CB -0.196 40.589 40.800 -0.025 0.000 0.909 86 D HN 0.422 nan 8.370 nan 0.000 0.520 87 E N 0.351 120.524 120.200 -0.045 0.000 2.435 87 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 87 E C 0.269 176.820 176.600 -0.082 0.000 1.029 87 E CA 0.058 56.425 56.400 -0.056 0.000 0.865 87 E CB 0.797 30.470 29.700 -0.045 0.000 0.833 87 E HN 0.020 nan 8.360 nan 0.000 0.510 88 V N 1.823 121.689 119.914 -0.080 0.000 2.407 88 V HA 0.139 4.259 4.120 -0.000 0.000 0.278 88 V C 1.237 177.250 176.094 -0.134 0.000 1.037 88 V CA -0.235 62.000 62.300 -0.109 0.000 0.900 88 V CB 1.583 33.371 31.823 -0.059 0.000 0.983 88 V HN 0.104 nan 8.190 nan 0.000 0.459 89 R N 2.878 123.221 120.500 -0.262 0.000 2.066 89 R HA 0.204 4.544 4.340 -0.000 0.000 0.232 89 R C 0.571 176.834 176.300 -0.062 0.000 1.131 89 R CA 1.446 57.406 56.100 -0.233 0.000 0.955 89 R CB 0.194 30.210 30.300 -0.474 0.000 0.851 89 R HN 0.877 nan 8.270 nan 0.000 0.432 90 A N -0.420 122.408 122.820 0.013 0.000 2.601 90 A HA 0.469 4.788 4.320 -0.000 0.000 0.291 90 A C -1.363 176.350 177.584 0.213 0.000 1.075 90 A CA -0.790 51.343 52.037 0.160 0.000 0.671 90 A CB 0.991 20.140 19.000 0.249 0.000 1.277 90 A HN 0.144 nan 8.150 nan 0.000 0.417 91 I N 1.426 122.096 120.570 0.166 0.000 2.331 91 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 91 I C 0.909 177.161 176.117 0.225 0.000 0.998 91 I CA -0.430 60.973 61.300 0.171 0.000 1.267 91 I CB 1.756 39.821 38.000 0.109 0.000 1.386 91 I HN 0.763 nan 8.210 nan 0.000 0.476 92 G N 3.808 112.772 108.800 0.274 0.000 2.393 92 G HA2 0.307 4.267 3.960 -0.000 0.000 0.311 92 G HA3 0.307 4.267 3.960 -0.000 0.000 0.311 92 G C -0.401 174.745 174.900 0.410 0.000 1.067 92 G CA -0.175 45.166 45.100 0.402 0.000 1.000 92 G HN 0.522 nan 8.290 nan 0.000 0.422 93 S N 1.487 117.464 115.700 0.461 0.000 2.433 93 S HA 0.219 4.689 4.470 -0.000 0.000 0.310 93 S C 0.919 175.720 174.600 0.335 0.000 1.097 93 S CA -0.659 57.737 58.200 0.326 0.000 1.103 93 S CB 0.888 64.216 63.200 0.213 0.000 0.992 93 S HN 0.753 nan 8.310 nan 0.000 0.469 94 H N 4.753 123.791 119.070 -0.053 0.000 2.502 94 H HA 0.306 4.862 4.556 -0.000 0.000 0.283 94 H C 1.232 176.456 175.328 -0.174 0.000 1.015 94 H CA 1.728 57.539 56.048 -0.395 0.000 1.298 94 H CB -0.375 28.746 29.762 -1.067 0.000 1.411 94 H HN 1.021 nan 8.280 nan 0.000 0.556 95 G N 0.045 108.663 108.800 -0.303 0.000 2.598 95 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 95 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 95 G C -0.741 173.653 174.900 -0.843 0.000 1.302 95 G CA 0.073 44.753 45.100 -0.701 0.000 0.903 95 G HN 0.709 nan 8.290 nan 0.000 0.575 96 Q N -0.404 118.835 119.800 -0.936 0.000 2.309 96 Q HA 0.633 4.973 4.340 -0.000 0.000 0.270 96 Q C -0.087 175.677 176.000 -0.393 0.000 1.023 96 Q CA -0.020 55.421 55.803 -0.604 0.000 0.758 96 Q CB 1.330 29.597 28.738 -0.785 0.000 1.247 96 Q HN 0.771 nan 8.270 nan 0.000 0.455 97 T N 5.495 119.922 114.554 -0.212 0.000 2.834 97 T HA 0.225 4.575 4.350 -0.000 0.000 0.298 97 T C 1.083 175.754 174.700 -0.048 0.000 0.966 97 T CA 0.107 62.150 62.100 -0.094 0.000 1.141 97 T CB 0.011 68.885 68.868 0.009 0.000 0.905 97 T HN 0.694 nan 8.240 nan 0.000 0.535 98 I N -0.196 120.355 120.570 -0.032 0.000 4.181 98 I HA 0.578 4.748 4.170 -0.000 0.000 0.331 98 I C 0.498 176.648 176.117 0.055 0.000 1.312 98 I CA -0.410 60.892 61.300 0.003 0.000 1.146 98 I CB 0.455 38.444 38.000 -0.019 0.000 1.074 98 I HN 0.256 nan 8.210 nan 0.000 0.402 99 R N 0.867 121.421 120.500 0.091 0.000 2.572 99 R HA 0.377 4.717 4.340 -0.000 0.000 0.273 99 R C -1.841 174.551 176.300 0.154 0.000 1.168 99 R CA -0.463 55.720 56.100 0.138 0.000 1.021 99 R CB 0.702 31.144 30.300 0.237 0.000 1.249 99 R HN 0.308 nan 8.270 nan 0.000 0.423 100 H N 2.190 121.217 119.070 -0.071 0.000 2.860 100 H HA 0.457 5.013 4.556 -0.000 0.000 0.312 100 H C -1.162 173.994 175.328 -0.287 0.000 0.995 100 H CA -0.399 55.566 56.048 -0.140 0.000 1.311 100 H CB 1.184 30.885 29.762 -0.101 0.000 1.478 100 H HN 0.470 nan 8.280 nan 0.000 0.508 101 E N 7.016 126.738 120.200 -0.797 0.000 3.386 101 E HA 0.128 4.478 4.350 -0.000 0.000 0.236 101 E C -2.290 173.845 176.600 -0.775 0.000 1.227 101 E CA -1.624 54.268 56.400 -0.848 0.000 0.970 101 E CB 1.557 30.561 29.700 -1.160 0.000 1.343 101 E HN 0.609 nan 8.360 nan 0.000 0.397 102 P HA -0.129 nan 4.420 nan 0.000 0.222 102 P C 1.153 178.222 177.300 -0.385 0.000 1.147 102 P CA 0.815 63.658 63.100 -0.427 0.000 0.790 102 P CB 0.330 31.833 31.700 -0.329 0.000 0.780 103 A N 0.239 122.821 122.820 -0.397 0.000 2.119 103 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 103 A C 2.064 179.332 177.584 -0.526 0.000 1.153 103 A CA 0.720 52.525 52.037 -0.387 0.000 0.692 103 A CB -0.738 18.111 19.000 -0.252 0.000 0.799 103 A HN 0.139 nan 8.150 nan 0.000 0.458 104 R N -1.083 119.116 120.500 -0.501 0.000 2.427 104 R HA 0.139 4.479 4.340 -0.000 0.000 0.262 104 R C -0.497 175.695 176.300 -0.180 0.000 0.943 104 R CA -0.039 55.864 56.100 -0.328 0.000 1.081 104 R CB 0.071 30.285 30.300 -0.143 0.000 1.166 104 R HN 0.600 nan 8.270 nan 0.000 0.534 105 H N -0.497 118.530 119.070 -0.071 0.000 2.770 105 H HA -0.193 4.363 4.556 -0.000 0.000 0.309 105 H C -0.774 174.627 175.328 0.121 0.000 1.206 105 H CA 1.299 57.353 56.048 0.010 0.000 1.147 105 H CB -2.400 27.393 29.762 0.052 0.000 1.422 105 H HN 0.338 nan 8.280 nan 0.000 0.420 106 F N -1.954 117.995 119.950 -0.002 0.000 2.654 106 F HA 0.667 5.194 4.527 -0.000 0.000 0.308 106 F C -0.825 174.960 175.800 -0.025 0.000 1.108 106 F CA -0.690 57.314 58.000 0.006 0.000 0.957 106 F CB 2.160 41.168 39.000 0.012 0.000 1.309 106 F HN -0.008 nan 8.300 nan 0.000 0.446 107 T N 2.324 117.054 114.554 0.293 0.000 2.993 107 T HA 0.659 5.009 4.350 -0.000 0.000 0.312 107 T C -2.188 172.671 174.700 0.265 0.000 1.115 107 T CA -0.483 61.770 62.100 0.256 0.000 1.027 107 T CB 1.509 70.569 68.868 0.319 0.000 1.116 107 T HN 0.765 nan 8.240 nan 0.000 0.464 108 V N 5.303 125.351 119.914 0.223 0.000 2.376 108 V HA 0.545 4.665 4.120 -0.000 0.000 0.287 108 V C -0.741 175.359 176.094 0.011 0.000 1.015 108 V CA -0.748 61.622 62.300 0.116 0.000 0.834 108 V CB 1.354 33.250 31.823 0.122 0.000 1.001 108 V HN 0.810 nan 8.190 nan 0.000 0.428 109 Q N 4.289 124.051 119.800 -0.063 0.000 2.341 109 Q HA 0.642 4.981 4.340 -0.000 0.000 0.268 109 Q C -0.292 175.562 176.000 -0.243 0.000 1.013 109 Q CA -0.222 55.460 55.803 -0.203 0.000 0.798 109 Q CB 2.275 30.853 28.738 -0.267 0.000 1.253 109 Q HN 0.857 nan 8.270 nan 0.000 0.457 110 I N -1.904 118.475 120.570 -0.319 0.000 2.934 110 I HA 0.943 5.113 4.170 -0.000 0.000 0.315 110 I C 0.594 176.404 176.117 -0.511 0.000 0.997 110 I CA -0.766 60.339 61.300 -0.325 0.000 1.184 110 I CB 1.403 39.247 38.000 -0.260 0.000 1.400 110 I HN 0.623 nan 8.210 nan 0.000 0.549 111 G N 2.049 110.623 108.800 -0.376 0.000 2.925 111 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.224 111 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.224 111 G C -0.039 174.788 174.900 -0.121 0.000 1.015 111 G CA -0.466 44.429 45.100 -0.342 0.000 1.026 111 G HN 0.856 nan 8.290 nan 0.000 0.608 112 N N 0.698 119.321 118.700 -0.128 0.000 2.985 112 N HA -0.134 4.606 4.740 -0.000 0.000 0.303 112 N C -0.603 174.776 175.510 -0.218 0.000 1.067 112 N CA 0.729 53.693 53.050 -0.142 0.000 0.835 112 N CB 0.388 38.837 38.487 -0.063 0.000 0.965 112 N HN 0.290 nan 8.380 nan 0.000 0.616 113 P HA -0.128 nan 4.420 nan 0.000 0.218 113 P C 1.070 178.039 177.300 -0.552 0.000 1.148 113 P CA 1.813 64.541 63.100 -0.621 0.000 0.822 113 P CB 0.033 31.019 31.700 -1.190 0.000 0.784 114 A N -0.463 122.042 122.820 -0.525 0.000 1.908 114 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 114 A C 2.123 179.685 177.584 -0.037 0.000 1.181 114 A CA 1.613 53.607 52.037 -0.073 0.000 0.627 114 A CB -1.651 17.406 19.000 0.096 0.000 0.818 114 A HN 0.189 nan 8.150 nan 0.000 0.445 115 L N -1.006 120.182 121.223 -0.058 0.000 2.141 115 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 115 L C 2.146 179.003 176.870 -0.022 0.000 1.094 115 L CA 1.638 56.464 54.840 -0.024 0.000 0.763 115 L CB -0.556 41.495 42.059 -0.014 0.000 0.908 115 L HN 0.334 nan 8.230 nan 0.000 0.437 116 L N -0.148 121.051 121.223 -0.041 0.000 2.083 116 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 116 L C 2.491 179.352 176.870 -0.016 0.000 1.083 116 L CA 1.991 56.819 54.840 -0.021 0.000 0.752 116 L CB -1.044 41.011 42.059 -0.007 0.000 0.899 116 L HN 0.274 nan 8.230 nan 0.000 0.433 117 A N -0.738 122.073 122.820 -0.016 0.000 1.902 117 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 117 A C 2.254 179.845 177.584 0.013 0.000 1.181 117 A CA 1.667 53.713 52.037 0.015 0.000 0.623 117 A CB -0.666 18.366 19.000 0.054 0.000 0.818 117 A HN 0.548 nan 8.150 nan 0.000 0.443 118 E N 0.233 120.438 120.200 0.010 0.000 2.072 118 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 118 E C 1.771 178.370 176.600 -0.001 0.000 0.985 118 E CA 1.311 57.716 56.400 0.008 0.000 0.801 118 E CB -0.343 29.362 29.700 0.009 0.000 0.750 118 E HN 0.589 nan 8.360 nan 0.000 0.452 119 L N 0.097 121.316 121.223 -0.007 0.000 2.179 119 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 119 L C 2.461 179.320 176.870 -0.018 0.000 1.096 119 L CA 1.483 56.315 54.840 -0.014 0.000 0.779 119 L CB -0.527 41.521 42.059 -0.018 0.000 0.922 119 L HN 0.333 nan 8.230 nan 0.000 0.443 120 T N -4.313 110.231 114.554 -0.016 0.000 3.031 120 T HA 0.151 4.501 4.350 -0.000 0.000 0.254 120 T C 1.606 176.297 174.700 -0.014 0.000 1.060 120 T CA 0.653 62.741 62.100 -0.019 0.000 1.135 120 T CB 0.357 69.215 68.868 -0.017 0.000 0.896 120 T HN 0.385 nan 8.240 nan 0.000 0.472 121 G N 1.526 110.322 108.800 -0.006 0.000 2.162 121 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.260 121 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.260 121 G C -0.001 174.899 174.900 0.000 0.000 0.976 121 G CA 0.290 45.389 45.100 -0.003 0.000 0.655 121 G HN 0.677 nan 8.290 nan 0.000 0.533 122 I N 1.031 121.604 120.570 0.004 0.000 2.441 122 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 122 I C -0.263 175.872 176.117 0.029 0.000 0.994 122 I CA -1.162 60.144 61.300 0.011 0.000 1.144 122 I CB 1.295 39.300 38.000 0.008 0.000 1.314 122 I HN -0.142 nan 8.210 nan 0.000 0.445 123 D N 4.623 125.046 120.400 0.038 0.000 2.525 123 D HA 0.106 4.746 4.640 -0.000 0.000 0.235 123 D C -0.426 175.914 176.300 0.067 0.000 1.137 123 D CA 0.461 54.494 54.000 0.056 0.000 0.868 123 D CB 0.948 41.784 40.800 0.060 0.000 1.180 123 D HN 0.015 nan 8.370 nan 0.000 0.465 124 V N 2.926 122.882 119.914 0.070 0.000 2.495 124 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 124 V C 0.029 176.131 176.094 0.013 0.000 1.031 124 V CA -0.815 61.518 62.300 0.055 0.000 0.871 124 V CB 2.116 33.949 31.823 0.017 0.000 0.988 124 V HN 0.232 nan 8.190 nan 0.000 0.432 125 V N 4.343 124.247 119.914 -0.017 0.000 2.370 125 V HA 0.913 5.033 4.120 -0.000 0.000 0.283 125 V C 0.336 176.278 176.094 -0.254 0.000 1.023 125 V CA -0.039 62.126 62.300 -0.224 0.000 0.857 125 V CB 1.068 32.762 31.823 -0.216 0.000 0.985 125 V HN 1.071 nan 8.190 nan 0.000 0.443 126 A N 3.088 125.621 122.820 -0.478 0.000 2.524 126 A HA 0.784 5.104 4.320 -0.000 0.000 0.289 126 A C -0.079 177.169 177.584 -0.560 0.000 1.248 126 A CA -0.259 51.519 52.037 -0.431 0.000 0.712 126 A CB 1.035 19.921 19.000 -0.190 0.000 1.312 126 A HN 0.788 nan 8.150 nan 0.000 0.441 127 D N -1.671 118.577 120.400 -0.253 0.000 2.705 127 D HA -0.154 4.486 4.640 -0.000 0.000 0.240 127 D C 0.044 176.294 176.300 -0.084 0.000 1.137 127 D CA 1.052 54.984 54.000 -0.112 0.000 0.677 127 D CB -1.532 39.229 40.800 -0.065 0.000 1.049 127 D HN 0.444 nan 8.370 nan 0.000 0.427 128 F N 0.003 120.055 119.950 0.170 0.000 2.259 128 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 128 F C 2.440 178.359 175.800 0.199 0.000 1.088 128 F CA 0.936 59.067 58.000 0.217 0.000 1.358 128 F CB -0.065 39.144 39.000 0.349 0.000 1.040 128 F HN 0.094 nan 8.300 nan 0.000 0.505 129 R N -0.391 120.332 120.500 0.371 0.000 2.240 129 R HA 0.027 4.367 4.340 -0.000 0.000 0.203 129 R C 2.013 178.442 176.300 0.216 0.000 1.011 129 R CA 0.350 56.624 56.100 0.291 0.000 1.007 129 R CB -0.264 30.208 30.300 0.285 0.000 0.911 129 R HN 0.173 nan 8.270 nan 0.000 0.468 130 R N 0.943 121.548 120.500 0.176 0.000 2.075 130 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 130 R C 2.251 178.627 176.300 0.126 0.000 1.126 130 R CA 1.217 57.401 56.100 0.140 0.000 0.963 130 R CB -0.047 30.316 30.300 0.105 0.000 0.858 130 R HN -0.086 nan 8.270 nan 0.000 0.435 131 R N 0.757 121.332 120.500 0.125 0.000 2.081 131 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 131 R C 1.527 177.893 176.300 0.111 0.000 1.131 131 R CA 2.254 58.420 56.100 0.110 0.000 0.960 131 R CB -0.742 29.625 30.300 0.112 0.000 0.856 131 R HN 0.281 nan 8.270 nan 0.000 0.436 132 D N -1.192 119.288 120.400 0.134 0.000 2.104 132 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 132 D C 1.680 178.050 176.300 0.117 0.000 0.994 132 D CA 1.652 55.728 54.000 0.125 0.000 0.830 132 D CB 0.145 41.032 40.800 0.146 0.000 0.959 132 D HN 0.108 nan 8.370 nan 0.000 0.452 133 V N 0.612 120.604 119.914 0.130 0.000 2.407 133 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 133 V C 2.472 178.631 176.094 0.110 0.000 1.055 133 V CA 1.638 64.012 62.300 0.124 0.000 1.049 133 V CB -0.828 31.074 31.823 0.133 0.000 0.662 133 V HN 0.351 nan 8.190 nan 0.000 0.455 134 A N -0.054 122.822 122.820 0.095 0.000 2.015 134 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 134 A C 2.138 179.749 177.584 0.045 0.000 1.163 134 A CA 1.618 53.694 52.037 0.065 0.000 0.646 134 A CB -0.432 18.603 19.000 0.059 0.000 0.806 134 A HN 0.594 nan 8.150 nan 0.000 0.448 135 A N -1.813 121.041 122.820 0.056 0.000 2.337 135 A HA 0.452 4.772 4.320 -0.000 0.000 0.227 135 A C 1.529 179.141 177.584 0.047 0.000 1.259 135 A CA 0.989 53.053 52.037 0.045 0.000 0.870 135 A CB -0.869 18.162 19.000 0.052 0.000 0.927 135 A HN 1.801 nan 8.150 nan 0.000 0.497 136 G N -1.917 106.918 108.800 0.059 0.000 2.144 136 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 136 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 136 G C 0.654 175.605 174.900 0.086 0.000 0.988 136 G CA 0.164 45.307 45.100 0.071 0.000 0.659 136 G HN 1.302 nan 8.290 nan 0.000 0.522 137 G N -1.366 107.488 108.800 0.089 0.000 2.535 137 G HA2 0.520 4.480 3.960 -0.000 0.000 0.303 137 G HA3 0.520 4.480 3.960 -0.000 0.000 0.303 137 G C 0.742 175.698 174.900 0.094 0.000 1.237 137 G CA 0.119 45.273 45.100 0.091 0.000 0.986 137 G HN 0.106 nan 8.290 nan 0.000 0.494 138 Q N -0.571 119.290 119.800 0.101 0.000 2.331 138 Q HA 0.086 4.426 4.340 -0.000 0.000 0.203 138 Q C 1.908 178.030 176.000 0.204 0.000 0.944 138 Q CA 0.944 56.814 55.803 0.111 0.000 0.892 138 Q CB 0.463 29.281 28.738 0.133 0.000 0.983 138 Q HN 1.161 nan 8.270 nan 0.000 0.482 139 G N 0.702 109.620 108.800 0.196 0.000 2.162 139 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 139 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 139 G C 0.179 175.207 174.900 0.215 0.000 0.976 139 G CA 0.498 45.738 45.100 0.233 0.000 0.655 139 G HN 0.697 nan 8.290 nan 0.000 0.533 140 A N -0.995 121.933 122.820 0.180 0.000 2.594 140 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 140 A C -3.045 174.613 177.584 0.122 0.000 1.061 140 A CA -0.824 51.281 52.037 0.114 0.000 0.689 140 A CB 1.433 20.440 19.000 0.012 0.000 1.280 140 A HN 0.106 nan 8.150 nan 0.000 0.406 141 P HA 0.413 nan 4.420 nan 0.000 0.274 141 P C 0.325 177.672 177.300 0.079 0.000 1.237 141 P CA -0.250 62.895 63.100 0.075 0.000 0.793 141 P CB 0.633 32.368 31.700 0.058 0.000 0.977 142 L N 1.252 122.512 121.223 0.062 0.000 2.609 142 L HA 0.012 4.352 4.340 -0.000 0.000 0.230 142 L C 1.960 178.799 176.870 -0.051 0.000 1.087 142 L CA 0.339 55.186 54.840 0.010 0.000 0.874 142 L CB -0.167 41.879 42.059 -0.022 0.000 1.114 142 L HN 0.185 nan 8.230 nan 0.000 0.488 143 V N -2.902 117.003 119.914 -0.016 0.000 2.913 143 V HA -0.030 4.090 4.120 -0.000 0.000 0.260 143 V C -0.564 175.588 176.094 0.098 0.000 1.098 143 V CA 0.612 62.900 62.300 -0.020 0.000 1.121 143 V CB -1.869 30.009 31.823 0.091 0.000 0.714 143 V HN 0.241 nan 8.190 nan 0.000 0.487 144 P HA -0.094 nan 4.420 nan 0.000 0.216 144 P C 1.965 179.279 177.300 0.024 0.000 1.150 144 P CA 2.339 65.515 63.100 0.128 0.000 0.837 144 P CB -0.188 31.547 31.700 0.059 0.000 0.786 145 A N -1.489 121.339 122.820 0.014 0.000 1.972 145 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 145 A C 2.044 179.422 177.584 -0.343 0.000 1.169 145 A CA 1.334 53.374 52.037 0.006 0.000 0.635 145 A CB -1.697 17.449 19.000 0.242 0.000 0.810 145 A HN 0.146 nan 8.150 nan 0.000 0.446 146 F N 0.189 119.685 119.950 -0.757 0.000 2.149 146 F HA -0.052 4.475 4.527 -0.000 0.000 0.294 146 F C 2.404 177.688 175.800 -0.859 0.000 1.095 146 F CA 1.580 58.792 58.000 -1.314 0.000 1.276 146 F CB -0.559 37.764 39.000 -1.128 0.000 1.023 146 F HN 0.360 nan 8.300 nan 0.000 0.480 147 H N -0.228 118.510 119.070 -0.553 0.000 2.353 147 H HA -0.215 4.341 4.556 -0.000 0.000 0.298 147 H C 2.116 177.210 175.328 -0.390 0.000 1.103 147 H CA 1.961 57.737 56.048 -0.452 0.000 1.293 147 H CB -0.630 29.036 29.762 -0.160 0.000 1.372 147 H HN 0.352 nan 8.280 nan 0.000 0.501 148 Q N 1.116 120.805 119.800 -0.186 0.000 2.050 148 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 148 Q C 2.436 178.295 176.000 -0.235 0.000 0.980 148 Q CA 1.918 57.635 55.803 -0.144 0.000 0.840 148 Q CB -0.496 28.196 28.738 -0.077 0.000 0.898 148 Q HN 0.349 nan 8.270 nan 0.000 0.424 149 A N 0.105 122.705 122.820 -0.367 0.000 2.019 149 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 149 A C 2.096 179.388 177.584 -0.487 0.000 1.164 149 A CA 1.325 53.148 52.037 -0.357 0.000 0.644 149 A CB -0.554 18.225 19.000 -0.369 0.000 0.805 149 A HN 0.481 nan 8.150 nan 0.000 0.449 150 L N -2.434 118.307 121.223 -0.803 0.000 2.202 150 L HA 0.168 4.508 4.340 -0.000 0.000 0.205 150 L C 0.262 176.633 176.870 -0.832 0.000 1.083 150 L CA 0.446 54.662 54.840 -1.039 0.000 0.790 150 L CB -0.021 40.980 42.059 -1.763 0.000 0.942 150 L HN 0.339 nan 8.230 nan 0.000 0.452 158 R N 1.543 121.995 120.500 -0.080 0.000 2.664 158 R HA 0.868 5.208 4.340 -0.000 0.000 0.286 158 R C -0.400 175.811 176.300 -0.147 0.000 0.967 158 R CA -0.640 55.380 56.100 -0.134 0.000 0.933 158 R CB 2.105 32.299 30.300 -0.177 0.000 1.146 158 R HN 0.851 nan 8.270 nan 0.000 0.468 159 A N 2.246 124.955 122.820 -0.185 0.000 2.318 159 A HA 0.515 4.835 4.320 -0.000 0.000 0.317 159 A C -0.724 176.693 177.584 -0.279 0.000 1.159 159 A CA -0.639 51.274 52.037 -0.206 0.000 0.799 159 A CB 1.243 20.140 19.000 -0.171 0.000 1.194 159 A HN 0.426 nan 8.150 nan 0.000 0.479 160 V N 3.551 123.272 119.914 -0.322 0.000 2.347 160 V HA 0.404 4.524 4.120 -0.000 0.000 0.280 160 V C -0.564 175.275 176.094 -0.425 0.000 1.021 160 V CA -0.388 61.670 62.300 -0.403 0.000 0.847 160 V CB 0.983 32.545 31.823 -0.436 0.000 0.990 160 V HN 0.766 nan 8.190 nan 0.000 0.444 161 L N 5.272 126.307 121.223 -0.314 0.000 2.294 161 L HA 0.589 4.928 4.340 -0.000 0.000 0.283 161 L C -0.277 176.481 176.870 -0.185 0.000 1.015 161 L CA -0.120 54.575 54.840 -0.242 0.000 0.831 161 L CB 1.323 43.268 42.059 -0.191 0.000 1.217 161 L HN 0.691 nan 8.230 nan 0.000 0.420 162 N N 5.150 123.761 118.700 -0.148 0.000 2.434 162 N HA 0.450 5.190 4.740 -0.000 0.000 0.272 162 N C -1.138 174.328 175.510 -0.074 0.000 1.040 162 N CA -0.225 52.781 53.050 -0.075 0.000 0.956 162 N CB 0.697 39.187 38.487 0.006 0.000 1.108 162 N HN 0.620 nan 8.380 nan 0.000 0.481 163 I N 3.208 123.718 120.570 -0.100 0.000 2.460 163 I HA 0.391 4.561 4.170 -0.000 0.000 0.277 163 I C 0.958 177.012 176.117 -0.105 0.000 1.057 163 I CA -0.637 60.603 61.300 -0.099 0.000 1.179 163 I CB 1.087 39.013 38.000 -0.124 0.000 1.329 163 I HN 0.625 nan 8.210 nan 0.000 0.478 164 G N 3.060 111.826 108.800 -0.058 0.000 3.134 164 G HA2 0.358 4.318 3.960 -0.000 0.000 0.158 164 G HA3 0.358 4.318 3.960 -0.000 0.000 0.158 164 G C 1.106 175.956 174.900 -0.083 0.000 1.334 164 G CA 0.298 45.368 45.100 -0.051 0.000 1.001 164 G HN 0.521 nan 8.290 nan 0.000 0.600 165 G N -0.661 108.099 108.800 -0.067 0.000 2.440 165 G HA2 0.077 4.037 3.960 -0.000 0.000 0.218 165 G HA3 0.077 4.037 3.960 -0.000 0.000 0.218 165 G C 0.194 174.754 174.900 -0.566 0.000 1.154 165 G CA 0.475 45.423 45.100 -0.254 0.000 0.767 165 G HN 0.227 nan 8.290 nan 0.000 0.552 166 F N -0.384 119.536 119.950 -0.050 0.000 2.561 166 F HA 0.590 5.117 4.527 -0.000 0.000 0.321 166 F C 0.055 175.822 175.800 -0.055 0.000 1.065 166 F CA -0.960 56.998 58.000 -0.070 0.000 0.934 166 F CB 2.271 41.233 39.000 -0.063 0.000 1.215 166 F HN -0.227 nan 8.300 nan 0.000 0.471 167 S N 2.288 118.067 115.700 0.132 0.000 2.489 167 S HA 0.525 4.995 4.470 -0.000 0.000 0.291 167 S C -0.878 173.766 174.600 0.074 0.000 1.151 167 S CA -0.923 57.310 58.200 0.055 0.000 1.082 167 S CB 0.780 63.991 63.200 0.019 0.000 1.019 167 S HN 0.625 nan 8.310 nan 0.000 0.492 168 N N 0.483 119.183 118.700 0.000 0.000 2.284 168 N HA 0.596 5.336 4.740 -0.000 0.000 0.289 168 N C -1.756 173.642 175.510 -0.185 0.000 1.179 168 N CA -0.668 52.345 53.050 -0.060 0.000 0.774 168 N CB 1.860 40.337 38.487 -0.017 0.000 1.548 168 N HN 0.408 nan 8.380 nan 0.000 0.473 169 V N -0.019 119.689 119.914 -0.344 0.000 2.735 169 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 169 V C -0.885 174.955 176.094 -0.422 0.000 1.061 169 V CA -0.410 61.647 62.300 -0.405 0.000 0.913 169 V CB 2.041 33.606 31.823 -0.430 0.000 1.005 169 V HN 0.842 nan 8.190 nan 0.000 0.428 170 S N 6.919 122.395 115.700 -0.373 0.000 2.566 170 S HA 0.585 5.055 4.470 -0.000 0.000 0.324 170 S C -0.638 173.829 174.600 -0.220 0.000 1.081 170 S CA -0.383 57.652 58.200 -0.276 0.000 1.105 170 S CB 0.812 63.851 63.200 -0.268 0.000 0.981 170 S HN 0.578 nan 8.310 nan 0.000 0.464 171 L N 4.823 125.947 121.223 -0.166 0.000 2.261 171 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 171 L C -0.132 176.698 176.870 -0.067 0.000 1.059 171 L CA -0.240 54.535 54.840 -0.109 0.000 0.816 171 L CB 0.108 42.128 42.059 -0.064 0.000 1.191 171 L HN 0.401 nan 8.230 nan 0.000 0.431 180 G N 0.434 109.265 108.800 0.052 0.000 2.328 180 G HA2 0.572 4.531 3.960 -0.000 0.000 0.295 180 G HA3 0.572 4.531 3.960 -0.000 0.000 0.295 180 G C -1.967 172.965 174.900 0.053 0.000 1.413 180 G CA -0.532 44.473 45.100 -0.158 0.000 0.817 180 G HN 0.686 nan 8.290 nan 0.000 0.546 181 F N -2.210 117.757 119.950 0.028 0.000 2.890 181 F HA 0.498 5.025 4.527 -0.000 0.000 0.326 181 F C -1.588 174.263 175.800 0.084 0.000 1.143 181 F CA -1.473 56.559 58.000 0.052 0.000 0.906 181 F CB 0.569 39.587 39.000 0.029 0.000 1.303 181 F HN 0.374 nan 8.300 nan 0.000 0.447 182 D N 1.304 121.925 120.400 0.368 0.000 2.343 182 D HA 0.230 4.870 4.640 -0.000 0.000 0.255 182 D C 0.667 177.309 176.300 0.571 0.000 1.187 182 D CA -0.068 54.141 54.000 0.347 0.000 0.875 182 D CB 1.548 42.526 40.800 0.296 0.000 1.136 182 D HN 0.754 nan 8.370 nan 0.000 0.469 183 C N 2.430 121.986 119.300 0.427 0.000 2.450 183 C HA 0.311 4.771 4.460 -0.000 0.000 0.279 183 C C 1.503 176.834 174.990 0.569 0.000 1.335 183 C CA 0.458 59.771 59.018 0.492 0.000 1.749 183 C CB -0.975 26.935 27.740 0.283 0.000 1.963 183 C HN 0.872 nan 8.230 nan 0.000 0.501 184 G N 0.036 109.061 108.800 0.375 0.000 2.347 184 G HA2 0.177 4.137 3.960 -0.000 0.000 0.224 184 G HA3 0.177 4.137 3.960 -0.000 0.000 0.224 184 G C -3.145 171.719 174.900 -0.059 0.000 1.318 184 G CA -0.628 44.542 45.100 0.116 0.000 1.016 184 G HN -0.033 nan 8.290 nan 0.000 0.469 185 P HA 0.316 nan 4.420 nan 0.000 0.268 185 P C 0.586 177.741 177.300 -0.242 0.000 1.204 185 P CA 1.093 63.924 63.100 -0.449 0.000 0.768 185 P CB 1.353 32.726 31.700 -0.545 0.000 0.842 186 G N 2.955 111.589 108.800 -0.277 0.000 2.606 186 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.213 186 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.213 186 G C 0.930 175.724 174.900 -0.177 0.000 2.020 186 G CA -0.084 44.912 45.100 -0.175 0.000 0.814 186 G HN 0.432 nan 8.290 nan 0.000 0.685 187 N N 0.469 119.062 118.700 -0.178 0.000 2.373 187 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 187 N C 2.031 177.471 175.510 -0.118 0.000 1.082 187 N CA 0.168 53.154 53.050 -0.107 0.000 0.885 187 N CB 1.002 39.444 38.487 -0.075 0.000 0.977 187 N HN 0.125 nan 8.380 nan 0.000 0.462 188 V N 1.492 121.239 119.914 -0.279 0.000 2.332 188 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 188 V C 2.029 178.074 176.094 -0.081 0.000 1.055 188 V CA 1.553 63.683 62.300 -0.283 0.000 1.038 188 V CB -0.150 31.255 31.823 -0.697 0.000 0.651 188 V HN 0.193 nan 8.190 nan 0.000 0.450 189 L N -1.459 119.733 121.223 -0.052 0.000 2.162 189 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 189 L C 2.536 179.518 176.870 0.187 0.000 1.086 189 L CA 1.413 56.312 54.840 0.099 0.000 0.778 189 L CB -0.390 41.733 42.059 0.107 0.000 0.928 189 L HN 0.280 nan 8.230 nan 0.000 0.446 190 M N -0.378 119.305 119.600 0.140 0.000 2.159 190 M HA -0.204 4.275 4.480 -0.000 0.000 0.263 190 M C 1.626 178.100 176.300 0.290 0.000 1.063 190 M CA 1.472 56.908 55.300 0.226 0.000 1.110 190 M CB -0.457 32.238 32.600 0.158 0.000 1.374 190 M HN 0.215 nan 8.290 nan 0.000 0.411 191 D N 0.637 121.160 120.400 0.205 0.000 2.084 191 D HA -0.056 4.584 4.640 -0.000 0.000 0.196 191 D C 2.048 178.487 176.300 0.231 0.000 0.985 191 D CA 1.626 55.749 54.000 0.205 0.000 0.826 191 D CB -0.273 40.597 40.800 0.118 0.000 0.978 191 D HN 0.300 nan 8.370 nan 0.000 0.456 192 A N 0.756 123.711 122.820 0.225 0.000 1.940 192 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 192 A C 2.141 179.960 177.584 0.392 0.000 1.176 192 A CA 1.186 53.388 52.037 0.275 0.000 0.631 192 A CB -1.069 18.082 19.000 0.251 0.000 0.814 192 A HN 0.456 nan 8.150 nan 0.000 0.446 193 W N -0.269 121.167 121.300 0.226 0.000 2.441 193 W HA -0.033 4.627 4.660 -0.000 0.000 0.302 193 W C 1.813 178.541 176.519 0.348 0.000 1.191 193 W CA 1.219 58.729 57.345 0.275 0.000 1.327 193 W CB -0.139 29.468 29.460 0.245 0.000 1.128 193 W HN 0.312 nan 8.180 nan 0.000 0.522 194 I N 0.603 121.392 120.570 0.366 0.000 3.083 194 I HA -0.287 3.883 4.170 -0.000 0.000 0.273 194 I C 2.152 178.267 176.117 -0.002 0.000 1.297 194 I CA 1.402 62.773 61.300 0.119 0.000 1.452 194 I CB -0.353 37.762 38.000 0.191 0.000 1.078 194 I HN 0.013 nan 8.210 nan 0.000 0.484 195 H N -1.004 118.067 119.070 0.001 0.000 2.451 195 H HA -0.137 4.419 4.556 -0.000 0.000 0.294 195 H C 2.148 177.439 175.328 -0.063 0.000 1.028 195 H CA 1.737 57.766 56.048 -0.031 0.000 1.349 195 H CB -0.091 29.666 29.762 -0.009 0.000 1.444 195 H HN 0.435 nan 8.280 nan 0.000 0.538 196 H N -0.803 118.169 119.070 -0.164 0.000 2.421 196 H HA -0.074 4.482 4.556 -0.000 0.000 0.298 196 H C 2.136 177.239 175.328 -0.376 0.000 1.087 196 H CA 2.052 57.948 56.048 -0.254 0.000 1.330 196 H CB 0.351 30.015 29.762 -0.165 0.000 1.388 196 H HN 0.357 nan 8.280 nan 0.000 0.526 197 Q N 0.154 119.675 119.800 -0.465 0.000 2.240 197 Q HA 0.192 4.532 4.340 -0.000 0.000 0.194 197 Q C 1.512 177.269 176.000 -0.405 0.000 0.982 197 Q CA 0.913 56.421 55.803 -0.492 0.000 0.842 197 Q CB 0.431 28.853 28.738 -0.527 0.000 0.941 197 Q HN 0.347 nan 8.270 nan 0.000 0.516 198 R N -0.761 119.499 120.500 -0.400 0.000 2.427 198 R HA 0.288 4.628 4.340 -0.000 0.000 0.262 198 R C 0.641 176.781 176.300 -0.266 0.000 0.943 198 R CA 0.526 56.407 56.100 -0.364 0.000 1.081 198 R CB 0.708 30.703 30.300 -0.510 0.000 1.166 198 R HN 0.542 nan 8.270 nan 0.000 0.534 199 G N 1.386 110.019 108.800 -0.278 0.000 2.322 199 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 199 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 199 G C 0.314 175.262 174.900 0.078 0.000 0.992 199 G CA 0.561 45.531 45.100 -0.216 0.000 0.624 199 G HN 0.371 nan 8.290 nan 0.000 0.543 200 E N -0.443 119.771 120.200 0.024 0.000 2.447 200 E HA 0.146 4.496 4.350 -0.000 0.000 0.259 200 E C 0.965 177.752 176.600 0.312 0.000 1.196 200 E CA 0.104 56.554 56.400 0.083 0.000 0.995 200 E CB 0.219 29.855 29.700 -0.106 0.000 0.974 200 E HN 0.616 nan 8.360 nan 0.000 0.465 201 H N -0.640 118.424 119.070 -0.010 0.000 2.516 201 H HA 0.082 4.638 4.556 -0.000 0.000 0.284 201 H C 0.269 175.722 175.328 0.208 0.000 0.999 201 H CA 0.332 56.424 56.048 0.073 0.000 1.303 201 H CB 0.584 30.405 29.762 0.098 0.000 1.452 201 H HN 0.363 nan 8.280 nan 0.000 0.530 202 F N -1.093 118.963 119.950 0.177 0.000 2.711 202 F HA 0.315 4.842 4.527 -0.000 0.000 0.313 202 F C -1.426 174.452 175.800 0.129 0.000 1.141 202 F CA -1.568 56.514 58.000 0.137 0.000 0.941 202 F CB 1.140 40.210 39.000 0.117 0.000 1.349 202 F HN -0.336 nan 8.300 nan 0.000 0.464 203 D N 2.001 122.630 120.400 0.381 0.000 2.468 203 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 203 D C 0.260 176.773 176.300 0.355 0.000 1.155 203 D CA 0.066 54.243 54.000 0.296 0.000 0.924 203 D CB 0.656 41.679 40.800 0.371 0.000 1.029 203 D HN 1.038 nan 8.370 nan 0.000 0.515 204 R N 2.917 123.551 120.500 0.223 0.000 2.504 204 R HA 0.108 4.448 4.340 -0.000 0.000 0.291 204 R C 0.932 177.367 176.300 0.225 0.000 0.974 204 R CA 0.667 56.944 56.100 0.296 0.000 1.077 204 R CB -0.923 29.441 30.300 0.107 0.000 0.926 204 R HN 0.697 nan 8.270 nan 0.000 0.407 205 D N 0.790 121.326 120.400 0.226 0.000 3.067 205 D HA -0.191 4.449 4.640 -0.000 0.000 0.216 205 D C 1.074 177.457 176.300 0.139 0.000 1.162 205 D CA 2.833 56.924 54.000 0.152 0.000 0.960 205 D CB -0.924 39.941 40.800 0.109 0.000 1.129 205 D HN 1.792 nan 8.370 nan 0.000 0.408 206 G N -1.026 107.878 108.800 0.174 0.000 2.249 206 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.273 206 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.273 206 G C 1.076 176.066 174.900 0.149 0.000 1.036 206 G CA 0.785 45.980 45.100 0.158 0.000 0.824 206 G HN 0.963 nan 8.290 nan 0.000 0.504 207 A N -1.273 121.648 122.820 0.170 0.000 2.014 207 A HA 0.200 4.520 4.320 -0.000 0.000 0.218 207 A C 1.939 179.656 177.584 0.221 0.000 1.163 207 A CA 1.848 53.979 52.037 0.155 0.000 0.652 207 A CB -0.378 18.700 19.000 0.130 0.000 0.808 207 A HN 1.005 nan 8.150 nan 0.000 0.449 208 W N 0.736 122.072 121.300 0.059 0.000 2.409 208 W HA 0.036 4.696 4.660 -0.000 0.000 0.299 208 W C 2.428 178.991 176.519 0.075 0.000 1.203 208 W CA 1.265 58.649 57.345 0.065 0.000 1.298 208 W CB -0.454 29.052 29.460 0.075 0.000 1.127 208 W HN 0.324 nan 8.180 nan 0.000 0.528 209 A N 0.594 123.453 122.820 0.064 0.000 1.902 209 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 209 A C 2.127 179.670 177.584 -0.070 0.000 1.181 209 A CA 2.619 54.603 52.037 -0.088 0.000 0.623 209 A CB -1.437 17.561 19.000 -0.002 0.000 0.818 209 A HN 0.327 nan 8.150 nan 0.000 0.443 210 A N 0.239 123.063 122.820 0.006 0.000 1.972 210 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 210 A C 2.378 179.959 177.584 -0.004 0.000 1.169 210 A CA 2.137 54.179 52.037 0.008 0.000 0.635 210 A CB -0.840 18.183 19.000 0.038 0.000 0.810 210 A HN 1.075 nan 8.150 nan 0.000 0.446 211 S N -0.986 114.716 115.700 0.004 0.000 2.607 211 S HA 0.340 4.810 4.470 -0.000 0.000 0.224 211 S C 0.979 175.549 174.600 -0.050 0.000 0.969 211 S CA 0.400 58.605 58.200 0.009 0.000 0.927 211 S CB -0.455 62.797 63.200 0.087 0.000 0.772 211 S HN 0.695 nan 8.310 nan 0.000 0.533 212 G N -0.638 108.091 108.800 -0.118 0.000 2.601 212 G HA2 0.647 4.607 3.960 -0.000 0.000 0.317 212 G HA3 0.647 4.607 3.960 -0.000 0.000 0.317 212 G C -1.045 173.797 174.900 -0.096 0.000 1.246 212 G CA -0.314 44.701 45.100 -0.142 0.000 1.012 212 G HN 0.666 nan 8.290 nan 0.000 0.494 213 Q N -0.656 119.091 119.800 -0.090 0.000 2.340 213 Q HA 0.640 4.980 4.340 -0.000 0.000 0.268 213 Q C -0.309 175.643 176.000 -0.081 0.000 1.031 213 Q CA -0.830 54.932 55.803 -0.069 0.000 0.804 213 Q CB 1.611 30.320 28.738 -0.048 0.000 1.286 213 Q HN 0.937 nan 8.270 nan 0.000 0.448 214 V N 3.021 122.890 119.914 -0.074 0.000 2.617 214 V HA 0.062 4.182 4.120 -0.000 0.000 0.304 214 V C 0.571 176.624 176.094 -0.069 0.000 1.040 214 V CA -0.207 62.047 62.300 -0.078 0.000 1.149 214 V CB 0.962 32.745 31.823 -0.067 0.000 0.914 214 V HN 0.956 nan 8.190 nan 0.000 0.487 215 N N 3.316 121.969 118.700 -0.079 0.000 2.485 215 N HA 0.237 4.977 4.740 -0.000 0.000 0.243 215 N C 1.000 176.473 175.510 -0.060 0.000 0.987 215 N CA 0.396 53.406 53.050 -0.067 0.000 0.940 215 N CB 1.243 39.685 38.487 -0.075 0.000 1.122 215 N HN 0.858 nan 8.380 nan 0.000 0.509 216 H N 2.485 121.527 119.070 -0.047 0.000 2.457 216 H HA 0.039 4.595 4.556 -0.000 0.000 0.294 216 H C 1.930 177.238 175.328 -0.034 0.000 1.064 216 H CA 1.788 57.812 56.048 -0.040 0.000 1.330 216 H CB 0.050 29.793 29.762 -0.033 0.000 1.395 216 H HN 0.771 nan 8.280 nan 0.000 0.541 217 A N 0.301 123.102 122.820 -0.032 0.000 1.873 217 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 217 A C 2.534 180.103 177.584 -0.024 0.000 1.186 217 A CA 1.631 53.653 52.037 -0.025 0.000 0.616 217 A CB -0.654 18.331 19.000 -0.025 0.000 0.823 217 A HN 0.556 nan 8.150 nan 0.000 0.442 218 L N -0.564 120.634 121.223 -0.042 0.000 1.994 218 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 218 L C 2.286 179.128 176.870 -0.047 0.000 1.071 218 L CA 2.165 56.973 54.840 -0.053 0.000 0.745 218 L CB -0.807 41.194 42.059 -0.096 0.000 0.892 218 L HN 0.373 nan 8.230 nan 0.000 0.431 219 L N 0.046 121.236 121.223 -0.055 0.000 2.013 219 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 219 L C 2.477 179.330 176.870 -0.029 0.000 1.073 219 L CA 2.347 57.155 54.840 -0.053 0.000 0.753 219 L CB -1.225 40.797 42.059 -0.063 0.000 0.890 219 L HN 0.304 nan 8.230 nan 0.000 0.432 220 A N -1.825 120.986 122.820 -0.015 0.000 1.969 220 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 220 A C 2.517 180.131 177.584 0.050 0.000 1.169 220 A CA 1.786 53.827 52.037 0.007 0.000 0.635 220 A CB -1.029 17.973 19.000 0.003 0.000 0.810 220 A HN 0.561 nan 8.150 nan 0.000 0.445 221 S N -0.532 115.204 115.700 0.060 0.000 2.383 221 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 221 S C 1.899 176.620 174.600 0.201 0.000 1.026 221 S CA 1.333 59.613 58.200 0.133 0.000 0.981 221 S CB -0.438 62.844 63.200 0.137 0.000 0.818 221 S HN 0.504 nan 8.310 nan 0.000 0.472 222 L N 0.730 121.999 121.223 0.075 0.000 2.072 222 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 222 L C 2.368 179.445 176.870 0.344 0.000 1.079 222 L CA 0.867 55.755 54.840 0.079 0.000 0.752 222 L CB -0.505 41.577 42.059 0.038 0.000 0.906 222 L HN 0.304 nan 8.230 nan 0.000 0.436 223 L N -0.011 121.294 121.223 0.136 0.000 2.191 223 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 223 L C 2.483 179.520 176.870 0.280 0.000 1.103 223 L CA 0.764 55.616 54.840 0.020 0.000 0.769 223 L CB -0.525 41.471 42.059 -0.105 0.000 0.908 223 L HN 0.230 nan 8.230 nan 0.000 0.438 224 A N -0.962 122.023 122.820 0.275 0.000 2.252 224 A HA -0.084 4.236 4.320 -0.000 0.000 0.207 224 A C 0.568 178.358 177.584 0.344 0.000 1.194 224 A CA -0.062 52.131 52.037 0.260 0.000 0.809 224 A CB -0.691 18.413 19.000 0.174 0.000 0.814 224 A HN 0.352 nan 8.150 nan 0.000 0.482 225 D N 0.043 120.758 120.400 0.525 0.000 2.443 225 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 225 D C 1.463 177.948 176.300 0.307 0.000 1.136 225 D CA 0.570 54.848 54.000 0.463 0.000 0.879 225 D CB 0.671 41.821 40.800 0.583 0.000 1.195 225 D HN 0.523 nan 8.370 nan 0.000 0.443 226 E N 2.446 122.752 120.200 0.177 0.000 2.160 226 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 226 E C 1.679 178.312 176.600 0.055 0.000 0.991 226 E CA 0.807 57.267 56.400 0.100 0.000 0.810 226 E CB -0.416 29.319 29.700 0.059 0.000 0.742 226 E HN 0.641 nan 8.360 nan 0.000 0.466 227 F N 0.899 120.755 119.950 -0.157 0.000 2.234 227 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 227 F C 1.456 177.170 175.800 -0.142 0.000 1.087 227 F CA 1.097 58.963 58.000 -0.223 0.000 1.340 227 F CB -0.017 38.759 39.000 -0.373 0.000 1.031 227 F HN -0.101 nan 8.300 nan 0.000 0.500 228 F N 0.371 120.446 119.950 0.208 0.000 2.325 228 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 228 F C 2.475 178.243 175.800 -0.055 0.000 1.090 228 F CA 0.830 58.893 58.000 0.105 0.000 1.392 228 F CB -1.388 37.730 39.000 0.197 0.000 1.053 228 F HN 0.056 nan 8.300 nan 0.000 0.521 229 A N -0.091 122.790 122.820 0.101 0.000 2.123 229 A HA 0.430 4.750 4.320 -0.000 0.000 0.214 229 A C 1.514 179.041 177.584 -0.095 0.000 1.152 229 A CA 0.530 52.578 52.037 0.017 0.000 0.728 229 A CB -0.932 18.091 19.000 0.039 0.000 0.814 229 A HN 0.133 nan 8.150 nan 0.000 0.464 230 A N -0.355 122.345 122.820 -0.199 0.000 2.388 230 A HA 0.611 4.931 4.320 -0.000 0.000 0.257 230 A C 0.555 177.943 177.584 -0.326 0.000 1.095 230 A CA 0.414 52.295 52.037 -0.259 0.000 0.791 230 A CB 0.017 18.823 19.000 -0.324 0.000 1.029 230 A HN 0.982 nan 8.150 nan 0.000 0.489 231 R N 0.672 121.008 120.500 -0.272 0.000 2.832 231 R HA 0.841 5.181 4.340 -0.000 0.000 0.271 231 R C 0.965 177.096 176.300 -0.281 0.000 0.996 231 R CA 0.505 56.413 56.100 -0.320 0.000 0.977 231 R CB 0.220 30.388 30.300 -0.219 0.000 1.168 231 R HN 2.921 nan 8.270 nan 0.000 0.482 232 G N 0.696 109.302 108.800 -0.323 0.000 2.553 232 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.242 232 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.242 232 G C -2.253 172.595 174.900 -0.086 0.000 1.277 232 G CA -0.148 44.861 45.100 -0.152 0.000 0.910 232 G HN 0.867 nan 8.290 nan 0.000 0.576 233 P HA 0.500 nan 4.420 nan 0.000 0.260 233 P C -0.037 177.280 177.300 0.029 0.000 1.207 233 P CA 1.649 64.785 63.100 0.061 0.000 0.780 233 P CB 0.173 31.905 31.700 0.055 0.000 0.789 234 K N 0.860 121.311 120.400 0.084 0.000 2.542 234 K HA 0.721 5.041 4.320 -0.000 0.000 0.259 234 K C -0.572 176.174 176.600 0.245 0.000 0.932 234 K CA -0.633 55.708 56.287 0.091 0.000 0.820 234 K CB 1.593 34.023 32.500 -0.116 0.000 1.345 234 K HN 0.442 nan 8.250 nan 0.000 0.432 235 S N -0.582 115.283 115.700 0.275 0.000 2.595 235 S HA 0.902 5.372 4.470 -0.000 0.000 0.281 235 S C -0.133 174.575 174.600 0.180 0.000 1.117 235 S CA 0.015 58.368 58.200 0.255 0.000 0.873 235 S CB 2.150 65.505 63.200 0.259 0.000 1.108 235 S HN 1.407 nan 8.310 nan 0.000 0.477 236 T N -0.499 114.013 114.554 -0.071 0.000 2.754 236 T HA 0.872 5.222 4.350 -0.000 0.000 0.296 236 T C -0.226 174.091 174.700 -0.639 0.000 1.205 236 T CA 0.126 62.010 62.100 -0.359 0.000 1.009 236 T CB 1.107 69.558 68.868 -0.695 0.000 1.368 236 T HN 1.664 nan 8.240 nan 0.000 0.509 237 G N -0.640 107.718 108.800 -0.737 0.000 2.561 237 G HA2 0.508 4.468 3.960 -0.000 0.000 0.310 237 G HA3 0.508 4.468 3.960 -0.000 0.000 0.310 237 G C 0.570 175.327 174.900 -0.238 0.000 1.292 237 G CA 0.595 45.196 45.100 -0.832 0.000 0.811 237 G HN 0.886 nan 8.290 nan 0.000 0.482 238 R N -0.454 120.110 120.500 0.106 0.000 2.249 238 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 238 R C 1.955 178.305 176.300 0.082 0.000 1.121 238 R CA 2.511 58.753 56.100 0.236 0.000 0.997 238 R CB -1.126 29.287 30.300 0.188 0.000 0.867 238 R HN 0.669 nan 8.270 nan 0.000 0.465 239 E N -0.581 119.608 120.200 -0.018 0.000 2.153 239 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 239 E C 2.578 179.094 176.600 -0.139 0.000 0.988 239 E CA 2.370 58.730 56.400 -0.066 0.000 0.811 239 E CB -0.077 29.562 29.700 -0.101 0.000 0.746 239 E HN 0.724 nan 8.360 nan 0.000 0.466 240 R N 0.073 120.421 120.500 -0.252 0.000 2.119 240 R HA 0.272 4.612 4.340 -0.000 0.000 0.202 240 R C 0.438 176.237 176.300 -0.835 0.000 1.114 240 R CA 0.543 56.318 56.100 -0.542 0.000 1.089 240 R CB -0.608 29.245 30.300 -0.745 0.000 1.000 240 R HN 0.057 nan 8.270 nan 0.000 0.487 241 F N 2.300 122.009 119.950 -0.402 0.000 2.371 241 F HA 0.477 5.004 4.527 0.000 0.000 0.363 241 F C 0.007 175.761 175.800 -0.077 0.000 1.122 241 F CA -0.817 56.914 58.000 -0.449 0.000 1.129 241 F CB 1.148 39.933 39.000 -0.357 0.000 1.173 241 F HN 0.619 nan 8.300 nan 0.000 0.489 242 N N 1.293 120.111 118.700 0.196 0.000 3.106 242 N HA 0.309 5.049 4.740 -0.000 0.000 0.253 242 N C 0.032 175.744 175.510 0.336 0.000 1.506 242 N CA -0.921 52.274 53.050 0.243 0.000 0.876 242 N CB 0.622 39.220 38.487 0.185 0.000 1.452 242 N HN 0.269 nan 8.380 nan 0.000 0.542 243 L N 0.026 121.412 121.223 0.272 0.000 1.989 243 L HA 0.160 4.500 4.340 -0.000 0.000 0.211 243 L C -1.104 175.908 176.870 0.236 0.000 1.071 243 L CA 2.147 57.147 54.840 0.266 0.000 0.749 243 L CB -1.451 40.746 42.059 0.229 0.000 0.890 243 L HN 0.646 nan 8.230 nan 0.000 0.431 244 P HA -0.206 nan 4.420 nan 0.000 0.220 244 P C 1.024 178.452 177.300 0.214 0.000 1.144 244 P CA 1.561 64.766 63.100 0.174 0.000 0.800 244 P CB -0.304 31.488 31.700 0.154 0.000 0.772 245 W N -0.066 121.284 121.300 0.083 0.000 2.453 245 W HA -0.026 4.634 4.660 -0.000 0.000 0.289 245 W C 1.831 178.433 176.519 0.138 0.000 1.215 245 W CA 0.487 57.890 57.345 0.097 0.000 1.297 245 W CB -0.797 28.694 29.460 0.052 0.000 1.113 245 W HN -0.183 nan 8.180 nan 0.000 0.551 246 L N 1.192 122.518 121.223 0.172 0.000 2.056 246 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 246 L C 2.343 179.143 176.870 -0.116 0.000 1.078 246 L CA 2.153 56.935 54.840 -0.097 0.000 0.749 246 L CB -1.145 40.956 42.059 0.069 0.000 0.901 246 L HN 0.110 nan 8.230 nan 0.000 0.433 247 Q N -0.572 119.225 119.800 -0.005 0.000 2.079 247 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 247 Q C 2.136 178.116 176.000 -0.033 0.000 0.974 247 Q CA 1.737 57.540 55.803 -0.000 0.000 0.840 247 Q CB -0.173 28.592 28.738 0.046 0.000 0.898 247 Q HN 0.608 nan 8.270 nan 0.000 0.430 248 E N -0.236 119.937 120.200 -0.045 0.000 2.130 248 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 248 E C 1.859 178.349 176.600 -0.184 0.000 0.998 248 E CA 0.992 57.333 56.400 -0.097 0.000 0.806 248 E CB 0.003 29.643 29.700 -0.100 0.000 0.738 248 E HN 0.495 nan 8.360 nan 0.000 0.459 249 H N -0.414 118.471 119.070 -0.309 0.000 2.415 249 H HA 0.037 4.593 4.556 -0.000 0.000 0.297 249 H C 2.268 177.472 175.328 -0.207 0.000 1.048 249 H CA 0.617 56.483 56.048 -0.304 0.000 1.365 249 H CB 0.255 29.740 29.762 -0.462 0.000 1.421 249 H HN 0.148 nan 8.280 nan 0.000 0.533 250 L N 0.379 121.558 121.223 -0.074 0.000 2.201 250 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 250 L C 2.778 179.619 176.870 -0.049 0.000 1.105 250 L CA 0.641 55.432 54.840 -0.080 0.000 0.775 250 L CB -0.315 41.687 42.059 -0.095 0.000 0.913 250 L HN 0.205 nan 8.230 nan 0.000 0.440 251 A N 0.548 123.339 122.820 -0.049 0.000 2.015 251 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 251 A C 2.731 180.288 177.584 -0.045 0.000 1.163 251 A CA 1.738 53.754 52.037 -0.036 0.000 0.646 251 A CB -0.650 18.328 19.000 -0.037 0.000 0.806 251 A HN 0.400 nan 8.150 nan 0.000 0.448 252 R N -0.816 119.642 120.500 -0.069 0.000 2.081 252 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 252 R C 1.374 177.648 176.300 -0.043 0.000 1.131 252 R CA 2.215 58.275 56.100 -0.065 0.000 0.960 252 R CB -2.032 28.214 30.300 -0.091 0.000 0.856 252 R HN 1.074 nan 8.270 nan 0.000 0.436 253 H N 0.512 119.558 119.070 -0.039 0.000 2.472 253 H HA 0.674 5.230 4.556 -0.000 0.000 0.335 253 H C -2.268 173.051 175.328 -0.015 0.000 1.136 253 H CA -2.113 53.919 56.048 -0.027 0.000 1.264 253 H CB 0.645 30.389 29.762 -0.031 0.000 1.486 253 H HN 0.369 nan 8.280 nan 0.000 0.517 254 P HA 0.380 nan 4.420 nan 0.000 0.275 254 P C 0.300 177.608 177.300 0.013 0.000 1.270 254 P CA 0.379 63.481 63.100 0.005 0.000 0.791 254 P CB 0.182 31.885 31.700 0.005 0.000 1.089 255 A N 0.135 122.971 122.820 0.027 0.000 2.609 255 A HA 0.223 4.543 4.320 -0.000 0.000 0.232 255 A C -0.334 177.272 177.584 0.038 0.000 1.041 255 A CA 0.855 52.919 52.037 0.045 0.000 0.753 255 A CB -0.956 18.075 19.000 0.052 0.000 0.966 255 A HN 0.470 nan 8.150 nan 0.000 0.510 256 L N 2.967 124.223 121.223 0.055 0.000 2.513 256 L HA 0.574 4.914 4.340 -0.000 0.000 0.261 256 L C -2.450 174.466 176.870 0.077 0.000 0.945 256 L CA -1.340 53.523 54.840 0.037 0.000 0.848 256 L CB 2.153 44.212 42.059 -0.000 0.000 1.334 256 L HN 0.526 nan 8.230 nan 0.000 0.407 257 P HA 0.292 nan 4.420 nan 0.000 0.271 257 P C 0.251 177.628 177.300 0.127 0.000 1.220 257 P CA -0.090 63.066 63.100 0.093 0.000 0.768 257 P CB 1.016 32.745 31.700 0.048 0.000 0.848 258 A N 4.118 127.097 122.820 0.265 0.000 1.892 258 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 258 A C 2.148 179.792 177.584 0.101 0.000 1.188 258 A CA 2.287 54.614 52.037 0.482 0.000 0.631 258 A CB -1.559 17.830 19.000 0.649 0.000 0.822 258 A HN 0.570 nan 8.150 nan 0.000 0.447 259 A N -0.355 122.364 122.820 -0.167 0.000 1.978 259 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 259 A C 1.708 179.023 177.584 -0.448 0.000 1.170 259 A CA 2.056 53.663 52.037 -0.717 0.000 0.636 259 A CB -0.593 18.165 19.000 -0.404 0.000 0.810 259 A HN 0.498 nan 8.150 nan 0.000 0.448 260 D N -0.175 120.097 120.400 -0.214 0.000 2.149 260 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 260 D C 1.747 177.924 176.300 -0.205 0.000 0.972 260 D CA 0.894 54.793 54.000 -0.169 0.000 0.835 260 D CB -0.307 40.436 40.800 -0.094 0.000 0.966 260 D HN 0.521 nan 8.370 nan 0.000 0.476 261 I N 0.417 120.848 120.570 -0.232 0.000 2.286 261 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 261 I C 2.378 178.254 176.117 -0.401 0.000 1.115 261 I CA 0.957 62.025 61.300 -0.388 0.000 1.392 261 I CB -0.077 37.519 38.000 -0.674 0.000 1.065 261 I HN -0.060 nan 8.210 nan 0.000 0.418 262 Q N 1.186 120.773 119.800 -0.356 0.000 2.050 262 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 262 Q C 2.245 178.130 176.000 -0.192 0.000 0.980 262 Q CA 2.228 57.884 55.803 -0.245 0.000 0.840 262 Q CB -0.360 28.095 28.738 -0.472 0.000 0.898 262 Q HN 0.480 nan 8.270 nan 0.000 0.424 263 A N -0.703 121.978 122.820 -0.231 0.000 1.948 263 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 263 A C 2.266 179.776 177.584 -0.122 0.000 1.177 263 A CA 2.152 54.098 52.037 -0.151 0.000 0.636 263 A CB -1.085 17.827 19.000 -0.147 0.000 0.815 263 A HN 0.526 nan 8.150 nan 0.000 0.449 264 T N 0.224 114.690 114.554 -0.147 0.000 2.857 264 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 264 T C 1.777 176.409 174.700 -0.114 0.000 1.048 264 T CA 1.265 63.287 62.100 -0.129 0.000 1.139 264 T CB -0.309 68.469 68.868 -0.150 0.000 0.874 264 T HN 0.374 nan 8.240 nan 0.000 0.455 265 L N 0.487 121.637 121.223 -0.122 0.000 2.093 265 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 265 L C 2.441 179.278 176.870 -0.054 0.000 1.085 265 L CA 0.900 55.695 54.840 -0.074 0.000 0.755 265 L CB -0.525 41.501 42.059 -0.054 0.000 0.904 265 L HN 0.221 nan 8.230 nan 0.000 0.435 266 L N -0.179 121.014 121.223 -0.050 0.000 2.083 266 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 266 L C 2.534 179.371 176.870 -0.056 0.000 1.083 266 L CA 1.373 56.190 54.840 -0.039 0.000 0.752 266 L CB -0.068 41.976 42.059 -0.024 0.000 0.899 266 L HN 0.191 nan 8.230 nan 0.000 0.433 267 E N -0.188 119.971 120.200 -0.067 0.000 2.106 267 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 267 E C 1.960 178.506 176.600 -0.091 0.000 0.984 267 E CA 1.283 57.639 56.400 -0.073 0.000 0.806 267 E CB -0.345 29.310 29.700 -0.075 0.000 0.750 267 E HN 0.445 nan 8.360 nan 0.000 0.458 268 L N -0.024 121.140 121.223 -0.097 0.000 2.083 268 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 268 L C 2.061 178.844 176.870 -0.145 0.000 1.083 268 L CA 1.897 56.658 54.840 -0.131 0.000 0.752 268 L CB -0.667 41.343 42.059 -0.081 0.000 0.899 268 L HN 0.010 nan 8.230 nan 0.000 0.433 269 S N -0.375 115.264 115.700 -0.102 0.000 2.387 269 S HA -0.003 4.467 4.470 -0.000 0.000 0.226 269 S C 2.077 176.632 174.600 -0.076 0.000 1.026 269 S CA 0.874 59.020 58.200 -0.090 0.000 0.972 269 S CB -0.437 62.713 63.200 -0.084 0.000 0.814 269 S HN 0.678 nan 8.310 nan 0.000 0.477 270 A N 2.206 124.983 122.820 -0.073 0.000 1.902 270 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 270 A C 2.188 179.732 177.584 -0.067 0.000 1.181 270 A CA 1.054 53.054 52.037 -0.063 0.000 0.623 270 A CB -0.343 18.623 19.000 -0.056 0.000 0.818 270 A HN 0.259 nan 8.150 nan 0.000 0.443 271 R N 0.274 120.720 120.500 -0.090 0.000 2.062 271 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 271 R C 2.627 178.861 176.300 -0.109 0.000 1.128 271 R CA 1.680 57.720 56.100 -0.100 0.000 0.960 271 R CB -1.004 29.221 30.300 -0.125 0.000 0.855 271 R HN 0.721 nan 8.270 nan 0.000 0.432 272 S N 0.669 116.274 115.700 -0.159 0.000 2.399 272 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 272 S C 2.154 176.778 174.600 0.040 0.000 1.022 272 S CA 0.839 58.966 58.200 -0.121 0.000 0.983 272 S CB -0.415 62.673 63.200 -0.186 0.000 0.803 272 S HN 0.184 nan 8.310 nan 0.000 0.480 273 I N 2.200 122.780 120.570 0.016 0.000 2.193 273 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 273 I C 2.762 178.894 176.117 0.025 0.000 1.084 273 I CA 1.336 62.656 61.300 0.033 0.000 1.365 273 I CB -0.536 37.458 38.000 -0.011 0.000 1.064 273 I HN 0.333 nan 8.210 nan 0.000 0.410 274 S N 0.495 116.191 115.700 -0.007 0.000 2.356 274 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 274 S C 1.850 176.456 174.600 0.010 0.000 1.032 274 S CA 1.406 59.601 58.200 -0.009 0.000 1.005 274 S CB -0.523 62.662 63.200 -0.025 0.000 0.867 274 S HN 0.452 nan 8.310 nan 0.000 0.449 275 E N 1.456 121.661 120.200 0.007 0.000 2.072 275 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 275 E C 2.521 179.151 176.600 0.050 0.000 0.985 275 E CA 1.326 57.733 56.400 0.013 0.000 0.801 275 E CB -0.208 29.485 29.700 -0.012 0.000 0.750 275 E HN 0.685 nan 8.360 nan 0.000 0.452 276 S N 0.779 116.540 115.700 0.101 0.000 2.402 276 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 276 S C 2.031 176.800 174.600 0.283 0.000 1.021 276 S CA 0.522 58.831 58.200 0.182 0.000 0.974 276 S CB -0.301 63.096 63.200 0.327 0.000 0.800 276 S HN 0.211 nan 8.310 nan 0.000 0.484 277 L N 0.737 122.071 121.223 0.185 0.000 1.973 277 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 277 L C 2.532 179.451 176.870 0.081 0.000 1.073 277 L CA 1.372 56.281 54.840 0.115 0.000 0.746 277 L CB -0.331 41.739 42.059 0.018 0.000 0.891 277 L HN 0.305 nan 8.230 nan 0.000 0.433 278 L N -0.249 121.001 121.223 0.044 0.000 2.191 278 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 278 L C 2.147 179.034 176.870 0.027 0.000 1.103 278 L CA 1.250 56.103 54.840 0.022 0.000 0.769 278 L CB -0.655 41.407 42.059 0.005 0.000 0.908 278 L HN 0.438 nan 8.230 nan 0.000 0.438 279 D N 0.509 120.931 120.400 0.036 0.000 2.092 279 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 279 D C 2.080 178.399 176.300 0.031 0.000 0.994 279 D CA 1.639 55.652 54.000 0.022 0.000 0.828 279 D CB 0.126 40.929 40.800 0.005 0.000 0.963 279 D HN 0.224 nan 8.370 nan 0.000 0.450 280 A N -1.546 121.319 122.820 0.075 0.000 2.167 280 A HA 0.389 4.709 4.320 -0.000 0.000 0.214 280 A C 1.260 178.887 177.584 0.073 0.000 1.151 280 A CA 1.534 53.629 52.037 0.095 0.000 0.735 280 A CB -0.243 18.895 19.000 0.230 0.000 0.802 280 A HN 0.407 nan 8.150 nan 0.000 0.467 281 Q N -0.617 119.214 119.800 0.051 0.000 3.660 281 Q HA 0.456 4.795 4.340 -0.000 0.000 0.194 281 Q C -2.518 173.487 176.000 0.008 0.000 0.872 281 Q CA -0.670 55.146 55.803 0.022 0.000 0.756 281 Q CB 0.011 28.755 28.738 0.010 0.000 1.443 281 Q HN 0.283 nan 8.270 nan 0.000 0.460 282 P HA 0.030 nan 4.420 nan 0.000 0.219 282 P C 0.751 178.046 177.300 -0.008 0.000 1.150 282 P CA 1.711 64.810 63.100 -0.001 0.000 0.814 282 P CB 0.067 31.767 31.700 -0.001 0.000 0.787 288 L N 4.890 125.896 121.223 -0.361 0.000 2.255 288 L HA 0.607 4.947 4.340 -0.000 0.000 0.289 288 L C -0.243 176.447 176.870 -0.300 0.000 1.046 288 L CA -0.716 53.860 54.840 -0.440 0.000 0.816 288 L CB 1.640 43.231 42.059 -0.780 0.000 1.197 288 L HN 0.383 nan 8.230 nan 0.000 0.427 289 V N 2.892 122.674 119.914 -0.219 0.000 2.407 289 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 289 V C 0.404 176.395 176.094 -0.172 0.000 1.037 289 V CA -0.556 61.635 62.300 -0.182 0.000 0.900 289 V CB 1.209 32.937 31.823 -0.158 0.000 0.983 289 V HN 1.002 nan 8.190 nan 0.000 0.459 290 C N 2.138 121.345 119.300 -0.156 0.000 3.119 290 C HA 1.074 5.534 4.460 -0.000 0.000 0.359 290 C C 0.583 175.452 174.990 -0.201 0.000 1.486 290 C CA -0.399 58.528 59.018 -0.151 0.000 1.556 290 C CB 0.864 28.595 27.740 -0.015 0.000 2.063 290 C HN 1.818 nan 8.230 nan 0.000 0.454 291 G N -0.476 108.189 108.800 -0.225 0.000 2.781 291 G HA2 0.351 4.311 3.960 -0.000 0.000 0.683 291 G HA3 0.351 4.311 3.960 -0.000 0.000 0.683 291 G C 0.629 175.253 174.900 -0.459 0.000 1.390 291 G CA -0.113 44.838 45.100 -0.248 0.000 0.850 291 G HN 2.238 nan 8.290 nan 0.000 0.557 292 G N -0.344 108.228 108.800 -0.379 0.000 2.509 292 G HA2 0.278 4.238 3.960 -0.000 0.000 0.218 292 G HA3 0.278 4.238 3.960 -0.000 0.000 0.218 292 G C 1.795 176.457 174.900 -0.397 0.000 1.124 292 G CA 1.691 46.529 45.100 -0.438 0.000 0.776 292 G HN 1.858 nan 8.290 nan 0.000 0.547 293 G N 0.908 109.525 108.800 -0.305 0.000 2.443 293 G HA2 0.094 4.054 3.960 -0.000 0.000 0.219 293 G HA3 0.094 4.054 3.960 -0.000 0.000 0.219 293 G C 1.894 176.651 174.900 -0.237 0.000 1.131 293 G CA 1.141 46.115 45.100 -0.211 0.000 0.775 293 G HN 0.548 nan 8.290 nan 0.000 0.547 294 A N 0.293 122.873 122.820 -0.401 0.000 2.131 294 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 294 A C 1.767 179.199 177.584 -0.254 0.000 1.158 294 A CA 1.017 52.824 52.037 -0.383 0.000 0.665 294 A CB -0.404 18.282 19.000 -0.523 0.000 0.795 294 A HN 0.309 nan 8.150 nan 0.000 0.460 295 F N -0.555 119.335 119.950 -0.100 0.000 2.749 295 F HA 0.196 4.723 4.527 -0.000 0.000 0.300 295 F C 0.982 176.755 175.800 -0.045 0.000 1.103 295 F CA -0.885 57.064 58.000 -0.085 0.000 1.342 295 F CB -0.455 38.470 39.000 -0.125 0.000 1.098 295 F HN 0.137 nan 8.300 nan 0.000 0.586 296 N N 1.507 120.259 118.700 0.087 0.000 2.549 296 N HA -0.044 4.696 4.740 -0.000 0.000 0.267 296 N C 1.205 176.748 175.510 0.054 0.000 1.182 296 N CA 0.496 53.591 53.050 0.075 0.000 1.019 296 N CB 0.498 39.009 38.487 0.040 0.000 1.380 296 N HN 0.256 nan 8.380 nan 0.000 0.505 297 T N 0.399 114.996 114.554 0.072 0.000 2.759 297 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 297 T C 1.829 176.548 174.700 0.032 0.000 1.042 297 T CA 1.213 63.342 62.100 0.049 0.000 1.140 297 T CB -0.175 68.724 68.868 0.051 0.000 0.864 297 T HN 0.383 nan 8.240 nan 0.000 0.455 298 A N 1.566 124.410 122.820 0.039 0.000 1.877 298 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 298 A C 2.318 179.907 177.584 0.009 0.000 1.186 298 A CA 1.558 53.611 52.037 0.027 0.000 0.620 298 A CB -0.890 18.134 19.000 0.039 0.000 0.822 298 A HN 0.450 nan 8.150 nan 0.000 0.443 299 L N -0.948 120.279 121.223 0.008 0.000 2.056 299 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 299 L C 2.331 179.187 176.870 -0.024 0.000 1.078 299 L CA 1.835 56.667 54.840 -0.013 0.000 0.749 299 L CB -0.447 41.600 42.059 -0.020 0.000 0.901 299 L HN 0.287 nan 8.230 nan 0.000 0.433 300 M N 0.123 119.711 119.600 -0.019 0.000 2.149 300 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 300 M C 2.503 178.791 176.300 -0.020 0.000 1.064 300 M CA 2.263 57.547 55.300 -0.026 0.000 1.102 300 M CB -1.444 31.145 32.600 -0.017 0.000 1.369 300 M HN 0.443 nan 8.290 nan 0.000 0.408 301 K N 0.109 120.503 120.400 -0.011 0.000 2.057 301 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 301 K C 2.044 178.634 176.600 -0.018 0.000 1.050 301 K CA 1.128 57.408 56.287 -0.011 0.000 0.935 301 K CB -0.692 31.806 32.500 -0.004 0.000 0.715 301 K HN 0.218 nan 8.250 nan 0.000 0.439 302 R N 0.145 120.632 120.500 -0.021 0.000 2.115 302 R HA 0.153 4.492 4.340 -0.000 0.000 0.230 302 R C 2.362 178.642 176.300 -0.032 0.000 1.111 302 R CA 1.040 57.124 56.100 -0.027 0.000 0.976 302 R CB -0.730 29.552 30.300 -0.031 0.000 0.870 302 R HN 0.516 nan 8.270 nan 0.000 0.445 303 L N -0.028 121.174 121.223 -0.036 0.000 2.093 303 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 303 L C 2.466 179.313 176.870 -0.038 0.000 1.085 303 L CA 1.263 56.078 54.840 -0.041 0.000 0.755 303 L CB -0.547 41.482 42.059 -0.050 0.000 0.904 303 L HN 0.115 nan 8.230 nan 0.000 0.435 304 A N -0.510 122.291 122.820 -0.033 0.000 1.969 304 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 304 A C 2.224 179.793 177.584 -0.025 0.000 1.169 304 A CA 1.409 53.429 52.037 -0.029 0.000 0.635 304 A CB -0.301 18.685 19.000 -0.023 0.000 0.810 304 A HN 0.364 nan 8.150 nan 0.000 0.445 305 M N -1.250 118.335 119.600 -0.024 0.000 2.509 305 M HA 0.219 4.699 4.480 -0.000 0.000 0.250 305 M C 1.319 177.605 176.300 -0.024 0.000 1.132 305 M CA 0.582 55.869 55.300 -0.022 0.000 1.080 305 M CB -0.001 32.586 32.600 -0.020 0.000 1.408 305 M HN 0.329 nan 8.290 nan 0.000 0.484 306 L N -0.561 120.645 121.223 -0.028 0.000 2.554 306 L HA 0.184 4.524 4.340 -0.000 0.000 0.225 306 L C 0.452 177.306 176.870 -0.027 0.000 1.104 306 L CA 0.287 55.110 54.840 -0.029 0.000 0.866 306 L CB 0.386 42.425 42.059 -0.034 0.000 1.047 306 L HN 0.255 nan 8.230 nan 0.000 0.468 307 M N 0.567 120.149 119.600 -0.028 0.000 2.126 307 M HA 0.243 4.723 4.480 -0.000 0.000 0.217 307 M C -1.905 174.380 176.300 -0.026 0.000 0.873 307 M CA -1.198 54.085 55.300 -0.028 0.000 0.707 307 M CB 1.553 34.132 32.600 -0.034 0.000 1.515 307 M HN -0.246 nan 8.290 nan 0.000 0.369 308 P HA -0.069 nan 4.420 nan 0.000 0.227 308 P C 0.643 177.932 177.300 -0.019 0.000 1.161 308 P CA 1.090 64.178 63.100 -0.020 0.000 0.788 308 P CB 0.246 31.936 31.700 -0.017 0.000 0.822 309 E N 0.174 120.362 120.200 -0.019 0.000 2.150 309 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 309 E C 1.026 177.613 176.600 -0.021 0.000 0.985 309 E CA 0.682 57.071 56.400 -0.018 0.000 0.814 309 E CB -0.077 29.612 29.700 -0.018 0.000 0.752 309 E HN 0.242 nan 8.360 nan 0.000 0.466 310 A N 1.152 123.957 122.820 -0.026 0.000 2.356 310 A HA 0.511 4.831 4.320 -0.000 0.000 0.323 310 A C -0.248 177.318 177.584 -0.030 0.000 1.119 310 A CA -0.640 51.378 52.037 -0.032 0.000 0.790 310 A CB 1.196 20.169 19.000 -0.044 0.000 1.273 310 A HN 0.013 nan 8.150 nan 0.000 0.452 311 R N 1.315 121.800 120.500 -0.025 0.000 2.267 311 R HA 0.435 4.775 4.340 -0.000 0.000 0.319 311 R C -1.354 174.927 176.300 -0.032 0.000 1.067 311 R CA -0.096 55.993 56.100 -0.017 0.000 0.936 311 R CB 0.308 30.611 30.300 0.006 0.000 1.006 311 R HN 0.422 nan 8.270 nan 0.000 0.452 312 V N 4.922 124.816 119.914 -0.033 0.000 2.304 312 V HA 0.511 4.631 4.120 -0.000 0.000 0.269 312 V C -0.053 176.021 176.094 -0.034 0.000 1.036 312 V CA -0.333 61.938 62.300 -0.049 0.000 0.840 312 V CB 0.661 32.455 31.823 -0.050 0.000 1.036 312 V HN 0.911 nan 8.190 nan 0.000 0.466 313 A N 3.757 126.556 122.820 -0.034 0.000 2.469 313 A HA 0.889 5.209 4.320 -0.000 0.000 0.299 313 A C 0.082 177.646 177.584 -0.032 0.000 1.098 313 A CA -0.385 51.653 52.037 0.002 0.000 0.737 313 A CB 1.909 20.960 19.000 0.084 0.000 1.312 313 A HN 0.839 nan 8.150 nan 0.000 0.414 314 S N -0.195 115.498 115.700 -0.012 0.000 2.603 314 S HA 0.318 4.788 4.470 -0.000 0.000 0.268 314 S C 1.181 175.786 174.600 0.008 0.000 1.317 314 S CA 0.497 58.673 58.200 -0.040 0.000 1.012 314 S CB 0.635 63.818 63.200 -0.029 0.000 0.926 314 S HN 1.603 nan 8.310 nan 0.000 0.539 315 T N -1.800 112.738 114.554 -0.027 0.000 3.098 315 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 315 T C 1.121 175.917 174.700 0.160 0.000 1.145 315 T CA 1.355 63.475 62.100 0.032 0.000 1.092 315 T CB -0.738 68.169 68.868 0.065 0.000 0.908 315 T HN 0.773 nan 8.240 nan 0.000 0.526 316 D N 1.930 122.401 120.400 0.117 0.000 2.149 316 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 316 D C 2.103 178.468 176.300 0.108 0.000 0.990 316 D CA 1.113 55.182 54.000 0.116 0.000 0.839 316 D CB -0.143 40.712 40.800 0.092 0.000 0.948 316 D HN 0.455 nan 8.370 nan 0.000 0.460 317 E N -0.872 119.397 120.200 0.115 0.000 2.338 317 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 317 E C 0.833 177.337 176.600 -0.160 0.000 1.007 317 E CA 0.662 57.050 56.400 -0.020 0.000 0.849 317 E CB -0.226 29.439 29.700 -0.058 0.000 0.774 317 E HN 0.598 nan 8.360 nan 0.000 0.506 318 Y N -0.503 119.794 120.300 -0.004 0.000 2.531 318 Y HA 0.360 4.910 4.550 0.000 0.000 0.249 318 Y C 1.524 177.499 175.900 0.125 0.000 1.168 318 Y CA 0.195 58.316 58.100 0.036 0.000 1.226 318 Y CB 1.197 39.624 38.460 -0.056 0.000 1.177 318 Y HN 0.112 nan 8.280 nan 0.000 0.527 319 G N 0.291 109.215 108.800 0.207 0.000 2.179 319 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 319 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 319 G C -0.303 174.705 174.900 0.180 0.000 0.990 319 G CA -0.180 45.019 45.100 0.165 0.000 0.646 319 G HN 0.090 nan 8.290 nan 0.000 0.517 320 I N 0.865 121.565 120.570 0.217 0.000 2.447 320 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 320 I C -2.610 173.615 176.117 0.181 0.000 1.023 320 I CA -2.797 58.631 61.300 0.213 0.000 1.083 320 I CB 1.637 39.783 38.000 0.244 0.000 1.245 320 I HN -0.202 nan 8.210 nan 0.000 0.434 321 P HA 0.155 nan 4.420 nan 0.000 0.267 321 P C -1.827 175.468 177.300 -0.008 0.000 1.209 321 P CA -1.042 62.117 63.100 0.097 0.000 0.763 321 P CB 0.175 31.958 31.700 0.139 0.000 0.816 322 P HA -0.221 nan 4.420 nan 0.000 0.219 322 P C 1.078 178.207 177.300 -0.285 0.000 1.146 322 P CA 1.499 64.496 63.100 -0.171 0.000 0.808 322 P CB -0.217 31.297 31.700 -0.310 0.000 0.779 323 A N -1.079 121.472 122.820 -0.448 0.000 1.969 323 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 323 A C 1.726 179.043 177.584 -0.445 0.000 1.169 323 A CA 0.879 52.519 52.037 -0.662 0.000 0.635 323 A CB -1.570 16.748 19.000 -1.136 0.000 0.810 323 A HN 0.312 nan 8.150 nan 0.000 0.445 324 W N -2.032 119.331 121.300 0.106 0.000 3.239 324 W HA 0.342 5.002 4.660 -0.000 0.000 0.348 324 W C 1.675 178.263 176.519 0.115 0.000 1.183 324 W CA -0.206 57.207 57.345 0.113 0.000 1.819 324 W CB 0.011 29.543 29.460 0.119 0.000 1.091 324 W HN 0.277 nan 8.180 nan 0.000 0.629 325 M N 1.229 120.985 119.600 0.259 0.000 2.086 325 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 325 M C 2.085 178.510 176.300 0.208 0.000 1.067 325 M CA 2.039 57.485 55.300 0.245 0.000 1.116 325 M CB -0.335 32.385 32.600 0.200 0.000 1.348 325 M HN -0.102 nan 8.290 nan 0.000 0.407 326 E N -0.518 119.791 120.200 0.181 0.000 2.077 326 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 326 E C 2.020 178.750 176.600 0.217 0.000 0.989 326 E CA 1.451 57.956 56.400 0.175 0.000 0.800 326 E CB -0.692 29.109 29.700 0.168 0.000 0.746 326 E HN 0.726 nan 8.360 nan 0.000 0.452 327 G N 1.074 110.015 108.800 0.235 0.000 2.418 327 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 327 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 327 G C 1.642 176.610 174.900 0.113 0.000 1.158 327 G CA 0.729 45.957 45.100 0.214 0.000 0.771 327 G HN 0.114 nan 8.290 nan 0.000 0.545 328 M N 0.781 120.421 119.600 0.067 0.000 2.159 328 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 328 M C 3.031 178.952 176.300 -0.632 0.000 1.063 328 M CA 1.364 56.605 55.300 -0.099 0.000 1.110 328 M CB -0.201 32.466 32.600 0.112 0.000 1.374 328 M HN 0.323 nan 8.290 nan 0.000 0.411 329 A N -0.152 122.202 122.820 -0.776 0.000 1.933 329 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 329 A C 1.821 178.978 177.584 -0.713 0.000 1.175 329 A CA 1.527 52.861 52.037 -1.171 0.000 0.628 329 A CB -0.924 17.697 19.000 -0.631 0.000 0.814 329 A HN 0.439 nan 8.150 nan 0.000 0.444 330 F N -0.165 119.579 119.950 -0.343 0.000 2.293 330 F HA 0.065 4.592 4.527 -0.000 0.000 0.297 330 F C 2.702 178.379 175.800 -0.205 0.000 1.089 330 F CA 0.721 58.535 58.000 -0.311 0.000 1.377 330 F CB -0.238 38.656 39.000 -0.177 0.000 1.051 330 F HN 0.254 nan 8.300 nan 0.000 0.511 331 A N -0.544 122.280 122.820 0.007 0.000 1.902 331 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 331 A C 1.997 179.505 177.584 -0.127 0.000 1.181 331 A CA 1.552 53.610 52.037 0.034 0.000 0.623 331 A CB -1.514 17.547 19.000 0.101 0.000 0.818 331 A HN 0.624 nan 8.150 nan 0.000 0.443 332 W N 0.556 121.598 121.300 -0.430 0.000 2.358 332 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 332 W C 1.742 178.027 176.519 -0.390 0.000 1.208 332 W CA 1.772 58.838 57.345 -0.464 0.000 1.274 332 W CB -0.271 28.800 29.460 -0.648 0.000 1.138 332 W HN 0.247 nan 8.180 nan 0.000 0.515 333 L N 0.451 121.486 121.223 -0.313 0.000 2.131 333 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 333 L C 2.689 179.520 176.870 -0.065 0.000 1.092 333 L CA 1.284 55.895 54.840 -0.382 0.000 0.759 333 L CB -1.250 40.327 42.059 -0.803 0.000 0.903 333 L HN 0.119 nan 8.230 nan 0.000 0.435 334 A N -0.623 122.204 122.820 0.011 0.000 1.908 334 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 334 A C 2.261 179.812 177.584 -0.056 0.000 1.181 334 A CA 1.911 54.027 52.037 0.133 0.000 0.627 334 A CB -0.867 18.227 19.000 0.158 0.000 0.818 334 A HN 0.514 nan 8.150 nan 0.000 0.445 335 H N 0.238 118.899 119.070 -0.681 0.000 2.319 335 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 335 H C 2.118 177.219 175.328 -0.378 0.000 1.092 335 H CA 1.936 57.544 56.048 -0.733 0.000 1.302 335 H CB -0.167 28.996 29.762 -0.998 0.000 1.373 335 H HN 0.304 nan 8.280 nan 0.000 0.497 336 R N -0.275 120.088 120.500 -0.229 0.000 2.081 336 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 336 R C 2.530 178.808 176.300 -0.038 0.000 1.131 336 R CA 1.065 57.011 56.100 -0.257 0.000 0.960 336 R CB -1.410 28.538 30.300 -0.586 0.000 0.856 336 R HN 0.366 nan 8.270 nan 0.000 0.436 337 F N 1.621 121.537 119.950 -0.058 0.000 2.069 337 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 337 F C 2.138 177.936 175.800 -0.004 0.000 1.113 337 F CA 1.504 59.511 58.000 0.010 0.000 1.214 337 F CB -0.275 38.770 39.000 0.075 0.000 0.978 337 F HN -0.110 nan 8.300 nan 0.000 0.474 338 L N -0.044 121.327 121.223 0.247 0.000 2.201 338 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 338 L C 1.964 178.817 176.870 -0.028 0.000 1.105 338 L CA 0.894 55.822 54.840 0.147 0.000 0.775 338 L CB -0.534 41.648 42.059 0.206 0.000 0.913 338 L HN 0.121 nan 8.230 nan 0.000 0.440 339 E N 0.008 120.181 120.200 -0.045 0.000 2.489 339 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 339 E C 0.111 176.662 176.600 -0.083 0.000 1.057 339 E CA -0.030 56.340 56.400 -0.049 0.000 0.866 339 E CB 0.218 29.934 29.700 0.026 0.000 0.916 339 E HN 0.187 nan 8.360 nan 0.000 0.500 340 R N -0.152 120.254 120.500 -0.157 0.000 3.423 340 R HA -0.169 4.171 4.340 -0.000 0.000 0.271 340 R C -0.513 175.716 176.300 -0.118 0.000 1.093 340 R CA 0.382 56.367 56.100 -0.192 0.000 0.730 340 R CB -2.749 27.448 30.300 -0.171 0.000 1.190 340 R HN 0.187 nan 8.270 nan 0.000 0.437 341 L N 0.838 121.999 121.223 -0.104 0.000 2.325 341 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 341 L C -1.762 175.064 176.870 -0.072 0.000 1.023 341 L CA -2.253 52.538 54.840 -0.081 0.000 0.811 341 L CB 1.461 43.463 42.059 -0.096 0.000 1.249 341 L HN -0.185 nan 8.230 nan 0.000 0.431 342 P HA 0.075 nan 4.420 nan 0.000 0.269 342 P C 0.202 177.511 177.300 0.016 0.000 1.215 342 P CA -0.018 63.086 63.100 0.007 0.000 0.780 342 P CB 0.844 32.562 31.700 0.029 0.000 0.898 343 G N 1.084 109.919 108.800 0.059 0.000 2.759 343 G HA2 0.001 3.961 3.960 -0.000 0.000 0.208 343 G HA3 0.001 3.961 3.960 -0.000 0.000 0.208 343 G C 0.322 175.297 174.900 0.125 0.000 1.076 343 G CA -0.004 45.147 45.100 0.084 0.000 0.789 343 G HN 0.610 nan 8.290 nan 0.000 0.546 344 N N -0.076 118.691 118.700 0.112 0.000 2.434 344 N HA 0.338 5.078 4.740 -0.000 0.000 0.266 344 N C -0.963 174.605 175.510 0.097 0.000 1.223 344 N CA -0.697 52.417 53.050 0.106 0.000 0.972 344 N CB 1.051 39.601 38.487 0.105 0.000 1.207 344 N HN -0.096 nan 8.380 nan 0.000 0.525 345 C N 1.070 120.423 119.300 0.088 0.000 2.335 345 C HA 0.355 4.815 4.460 -0.000 0.000 0.318 345 C C -1.308 173.725 174.990 0.071 0.000 1.150 345 C CA -0.878 58.185 59.018 0.075 0.000 1.466 345 C CB 1.016 28.797 27.740 0.068 0.000 2.024 345 C HN 0.658 nan 8.230 nan 0.000 0.429 346 P HA -0.164 nan 4.420 nan 0.000 0.217 346 P C 0.984 178.319 177.300 0.059 0.000 1.151 346 P CA 1.629 64.765 63.100 0.060 0.000 0.849 346 P CB 0.212 31.942 31.700 0.050 0.000 0.787 347 D N -1.462 118.972 120.400 0.057 0.000 2.323 347 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 347 D C 1.816 178.161 176.300 0.075 0.000 0.973 347 D CA 0.615 54.649 54.000 0.058 0.000 0.874 347 D CB 0.104 40.934 40.800 0.050 0.000 0.930 347 D HN 0.086 nan 8.370 nan 0.000 0.521 348 V N 1.228 121.191 119.914 0.081 0.000 2.379 348 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 348 V C 2.761 178.920 176.094 0.108 0.000 1.035 348 V CA 2.082 64.442 62.300 0.100 0.000 1.035 348 V CB -0.426 31.445 31.823 0.081 0.000 0.673 348 V HN 0.312 nan 8.190 nan 0.000 0.457 349 T N -2.848 111.764 114.554 0.095 0.000 3.044 349 T HA 0.262 4.612 4.350 -0.000 0.000 0.255 349 T C 1.619 176.370 174.700 0.085 0.000 1.073 349 T CA 1.163 63.323 62.100 0.100 0.000 1.125 349 T CB 0.582 69.513 68.868 0.105 0.000 0.908 349 T HN 1.023 nan 8.240 nan 0.000 0.480 350 G N 1.469 110.312 108.800 0.071 0.000 2.157 350 G HA2 0.006 3.966 3.960 -0.000 0.000 0.248 350 G HA3 0.006 3.966 3.960 -0.000 0.000 0.248 350 G C 0.337 175.272 174.900 0.057 0.000 0.979 350 G CA 0.021 45.156 45.100 0.057 0.000 0.650 350 G HN 1.151 nan 8.290 nan 0.000 0.529 351 A N -0.395 122.464 122.820 0.065 0.000 2.448 351 A HA 0.674 4.994 4.320 -0.000 0.000 0.239 351 A C 1.708 179.321 177.584 0.048 0.000 1.080 351 A CA 0.598 52.672 52.037 0.061 0.000 0.779 351 A CB 0.192 19.235 19.000 0.070 0.000 1.026 351 A HN 0.820 nan 8.150 nan 0.000 0.499 352 L N 0.677 121.925 121.223 0.041 0.000 2.131 352 L HA 0.079 4.418 4.340 -0.000 0.000 0.210 352 L C 1.418 178.307 176.870 0.031 0.000 1.092 352 L CA 1.467 56.325 54.840 0.032 0.000 0.759 352 L CB -0.484 41.590 42.059 0.025 0.000 0.903 352 L HN 0.942 nan 8.230 nan 0.000 0.435 353 G N -2.249 106.574 108.800 0.037 0.000 2.490 353 G HA2 0.313 4.273 3.960 -0.000 0.000 0.308 353 G HA3 0.313 4.273 3.960 -0.000 0.000 0.308 353 G C -3.002 171.923 174.900 0.042 0.000 1.286 353 G CA -0.681 44.441 45.100 0.036 0.000 0.825 353 G HN -0.339 nan 8.290 nan 0.000 0.479 354 P HA 0.399 nan 4.420 nan 0.000 0.271 354 P C -0.819 176.505 177.300 0.040 0.000 1.216 354 P CA -0.004 63.122 63.100 0.043 0.000 0.771 354 P CB 0.811 32.532 31.700 0.035 0.000 0.864 355 R N 1.116 121.647 120.500 0.051 0.000 2.698 355 R HA 0.396 4.736 4.340 -0.000 0.000 0.275 355 R C -0.468 175.867 176.300 0.058 0.000 1.001 355 R CA -0.663 55.467 56.100 0.051 0.000 0.896 355 R CB 1.158 31.499 30.300 0.068 0.000 1.218 355 R HN 0.301 nan 8.270 nan 0.000 0.462 356 T N 3.471 118.048 114.554 0.038 0.000 2.799 356 T HA 0.280 4.630 4.350 -0.000 0.000 0.296 356 T C 0.450 175.239 174.700 0.148 0.000 0.947 356 T CA 0.032 62.160 62.100 0.046 0.000 1.141 356 T CB 0.080 68.912 68.868 -0.061 0.000 0.891 356 T HN 0.156 nan 8.240 nan 0.000 0.533 357 L N 3.494 124.865 121.223 0.246 0.000 2.309 357 L HA 0.731 5.071 4.340 -0.000 0.000 0.282 357 L C 0.936 178.046 176.870 0.399 0.000 1.036 357 L CA -0.506 54.532 54.840 0.331 0.000 0.806 357 L CB 1.225 43.521 42.059 0.395 0.000 1.220 357 L HN 0.930 nan 8.230 nan 0.000 0.429 358 G N 2.228 111.111 108.800 0.138 0.000 2.525 358 G HA2 0.293 4.253 3.960 -0.000 0.000 0.685 358 G HA3 0.293 4.253 3.960 -0.000 0.000 0.685 358 G C -1.465 173.332 174.900 -0.173 0.000 1.290 358 G CA -0.305 44.599 45.100 -0.326 0.000 0.915 358 G HN 1.009 nan 8.290 nan 0.000 0.548 359 A N -1.158 121.386 122.820 -0.459 0.000 2.539 359 A HA 0.877 5.197 4.320 -0.000 0.000 0.296 359 A C -0.995 176.256 177.584 -0.554 0.000 1.073 359 A CA -0.235 51.599 52.037 -0.338 0.000 0.700 359 A CB 1.964 20.886 19.000 -0.130 0.000 1.296 359 A HN 2.257 nan 8.150 nan 0.000 0.405 360 L N 1.496 122.445 121.223 -0.457 0.000 2.265 360 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 360 L C -1.607 175.139 176.870 -0.207 0.000 1.033 360 L CA -0.119 54.529 54.840 -0.319 0.000 0.814 360 L CB 0.106 42.111 42.059 -0.091 0.000 1.203 360 L HN 0.549 nan 8.230 nan 0.000 0.423 361 Y N 7.379 127.600 120.300 -0.132 0.000 2.491 361 Y HA 0.449 4.999 4.550 -0.000 0.000 0.334 361 Y C -1.905 173.972 175.900 -0.038 0.000 0.969 361 Y CA -2.115 55.944 58.100 -0.067 0.000 1.241 361 Y CB 0.467 38.889 38.460 -0.063 0.000 1.105 361 Y HN 0.585 nan 8.280 nan 0.000 0.503 362 P HA 0.000 nan 4.420 nan 0.000 0.216 362 P CA 0.000 63.133 63.100 0.055 0.000 0.800 362 P CB 0.000 31.718 31.700 0.030 0.000 0.726