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 3fhy_1_B DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VIRGYVGNRA ATFPLQVLGF EIDAVNSVQF SNHTGYAHWK DATA SEQUENCE GQVLNSDELQ ELYEGLRLNN MNKYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVLGDKWDGE GSMYVPEDLL PVYKEKVVPL ADIITPNQFE DATA SEQUENCE AELLSGRKIH SQEEALRVMD MLHSMGPDTV VITSSDLPSP QGSNYLIVLG DATA SEQUENCE SQRRRNPAGS VVMERIRMDI RKVDAVFVGT GNLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSTL HHVLQRTIQC AKAQAGXXXR PSPMQLELRM VQSKRDIEDP DATA SEQUENCE EIVVQATVL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.582 176.600 -0.030 0.000 1.382 4 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 4 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 5 C N 3.964 123.227 119.300 -0.062 0.000 2.291 5 C HA 0.523 4.987 4.460 0.005 0.000 0.322 5 C C -0.259 174.801 174.990 0.116 0.000 1.205 5 C CA -0.334 58.693 59.018 0.014 0.000 1.495 5 C CB -0.394 27.239 27.740 -0.179 0.000 2.127 5 C HN 0.661 nan 8.230 nan 0.000 0.452 6 R N 4.375 124.974 120.500 0.164 0.000 2.265 6 R HA 0.640 4.983 4.340 0.005 0.000 0.319 6 R C -0.936 175.629 176.300 0.442 0.000 1.006 6 R CA -0.368 55.866 56.100 0.223 0.000 0.880 6 R CB 1.497 31.802 30.300 0.008 0.000 1.077 6 R HN 0.569 nan 8.270 nan 0.000 0.454 7 V N 4.700 124.859 119.914 0.409 0.000 2.495 7 V HA 0.288 4.411 4.120 0.005 0.000 0.298 7 V C -0.725 175.470 176.094 0.169 0.000 1.031 7 V CA -0.950 61.535 62.300 0.308 0.000 0.871 7 V CB 1.779 33.672 31.823 0.117 0.000 0.988 7 V HN 0.471 nan 8.190 nan 0.000 0.432 8 L N 4.413 125.570 121.223 -0.110 0.000 2.276 8 L HA 0.627 4.970 4.340 0.005 0.000 0.286 8 L C 0.133 176.917 176.870 -0.143 0.000 1.024 8 L CA 0.427 55.032 54.840 -0.392 0.000 0.826 8 L CB 1.360 42.871 42.059 -0.914 0.000 1.211 8 L HN 0.693 nan 8.230 nan 0.000 0.422 9 S N 6.387 122.051 115.700 -0.061 0.000 2.498 9 S HA 0.615 5.088 4.470 0.005 0.000 0.324 9 S C -0.440 174.172 174.600 0.019 0.000 1.071 9 S CA -0.578 57.622 58.200 0.000 0.000 1.113 9 S CB 0.150 63.363 63.200 0.022 0.000 0.976 9 S HN 0.520 nan 8.310 nan 0.000 0.462 10 I N 5.567 126.162 120.570 0.042 0.000 2.307 10 I HA 0.416 4.589 4.170 0.005 0.000 0.287 10 I C 0.238 176.435 176.117 0.132 0.000 1.054 10 I CA -0.141 61.212 61.300 0.088 0.000 1.218 10 I CB 0.676 38.726 38.000 0.084 0.000 1.398 10 I HN 0.622 nan 8.210 nan 0.000 0.475 11 Q N 2.884 122.753 119.800 0.114 0.000 2.814 11 Q HA 0.437 4.780 4.340 0.005 0.000 0.322 11 Q C -0.913 175.129 176.000 0.071 0.000 0.861 11 Q CA -1.038 54.830 55.803 0.108 0.000 0.773 11 Q CB 1.841 30.645 28.738 0.109 0.000 1.423 11 Q HN 0.447 nan 8.270 nan 0.000 0.495 12 S N 0.667 116.395 115.700 0.048 0.000 2.572 12 S HA 0.134 4.608 4.470 0.005 0.000 0.279 12 S C -0.745 173.879 174.600 0.039 0.000 1.341 12 S CA -0.244 57.940 58.200 -0.028 0.000 1.043 12 S CB 0.163 63.305 63.200 -0.098 0.000 0.887 12 S HN 0.398 nan 8.310 nan 0.000 0.516 13 H N 0.680 119.684 119.070 -0.109 0.000 2.572 13 H HA 0.637 5.196 4.556 0.005 0.000 0.359 13 H C -1.056 174.232 175.328 -0.065 0.000 1.134 13 H CA -0.843 55.169 56.048 -0.061 0.000 1.187 13 H CB 1.467 31.210 29.762 -0.032 0.000 1.597 13 H HN 0.502 nan 8.280 nan 0.000 0.524 14 V N 2.703 122.208 119.914 -0.682 0.000 2.962 14 V HA 0.285 4.409 4.120 0.005 0.000 0.313 14 V C 0.613 176.300 176.094 -0.679 0.000 1.099 14 V CA -0.900 61.124 62.300 -0.461 0.000 0.971 14 V CB 1.625 33.313 31.823 -0.224 0.000 1.028 14 V HN 0.631 nan 8.190 nan 0.000 0.430 15 I N 0.479 120.837 120.570 -0.353 0.000 2.162 15 I HA 0.116 4.289 4.170 0.005 0.000 0.238 15 I C 1.375 177.345 176.117 -0.244 0.000 1.076 15 I CA 1.328 62.482 61.300 -0.244 0.000 1.353 15 I CB -0.625 37.305 38.000 -0.117 0.000 1.063 15 I HN 0.888 nan 8.210 nan 0.000 0.408 16 R N 1.203 121.563 120.500 -0.233 0.000 2.474 16 R HA 0.535 4.878 4.340 0.005 0.000 0.295 16 R C -0.171 175.977 176.300 -0.253 0.000 0.980 16 R CA 0.462 56.423 56.100 -0.231 0.000 0.934 16 R CB 0.961 31.134 30.300 -0.211 0.000 1.101 16 R HN 0.522 nan 8.270 nan 0.000 0.469 17 G N 1.932 110.556 108.800 -0.294 0.000 2.710 17 G HA2 -0.171 3.792 3.960 0.005 0.000 0.668 17 G HA3 -0.171 3.792 3.960 0.005 0.000 0.668 17 G C -1.666 172.893 174.900 -0.569 0.000 1.320 17 G CA -0.302 44.669 45.100 -0.216 0.000 0.860 17 G HN 0.481 nan 8.290 nan 0.000 0.538 18 Y N -0.098 120.276 120.300 0.124 0.000 2.488 18 Y HA 0.579 5.133 4.550 0.005 0.000 0.330 18 Y C 0.708 176.671 175.900 0.106 0.000 1.013 18 Y CA -0.188 57.974 58.100 0.103 0.000 1.304 18 Y CB 1.543 40.061 38.460 0.097 0.000 1.098 18 Y HN 1.202 nan 8.280 nan 0.000 0.498 19 V N -0.794 119.211 119.914 0.151 0.000 3.181 19 V HA 1.034 5.157 4.120 0.005 0.000 0.308 19 V C 0.517 176.662 176.094 0.084 0.000 1.214 19 V CA -0.417 61.947 62.300 0.106 0.000 1.053 19 V CB 1.332 33.184 31.823 0.049 0.000 1.069 19 V HN 0.980 nan 8.190 nan 0.000 0.441 20 G N 1.722 110.565 108.800 0.072 0.000 2.627 20 G HA2 -0.377 3.586 3.960 0.005 0.000 0.312 20 G HA3 -0.377 3.586 3.960 0.005 0.000 0.312 20 G C 0.739 175.705 174.900 0.110 0.000 1.299 20 G CA 1.129 46.280 45.100 0.084 0.000 0.989 20 G HN 1.284 nan 8.290 nan 0.000 0.547 21 N N 0.543 119.313 118.700 0.116 0.000 2.348 21 N HA -0.061 4.683 4.740 0.005 0.000 0.185 21 N C 2.316 177.928 175.510 0.170 0.000 1.019 21 N CA 1.095 54.222 53.050 0.129 0.000 0.880 21 N CB -0.216 38.342 38.487 0.118 0.000 0.965 21 N HN 0.420 nan 8.380 nan 0.000 0.437 22 R N 0.069 120.683 120.500 0.190 0.000 2.148 22 R HA 0.114 4.457 4.340 0.005 0.000 0.223 22 R C 1.629 178.109 176.300 0.299 0.000 1.088 22 R CA 0.706 56.934 56.100 0.212 0.000 0.985 22 R CB -0.254 30.080 30.300 0.056 0.000 0.880 22 R HN 0.181 nan 8.270 nan 0.000 0.451 23 A N -0.022 122.945 122.820 0.244 0.000 2.030 23 A HA 0.190 4.514 4.320 0.005 0.000 0.215 23 A C 1.984 179.671 177.584 0.172 0.000 1.164 23 A CA 1.018 53.202 52.037 0.246 0.000 0.697 23 A CB 0.042 19.158 19.000 0.193 0.000 0.827 23 A HN 0.257 nan 8.150 nan 0.000 0.457 24 A N -1.241 121.659 122.820 0.135 0.000 2.147 24 A HA 0.180 4.503 4.320 0.005 0.000 0.211 24 A C 2.060 179.679 177.584 0.058 0.000 1.160 24 A CA 1.566 53.645 52.037 0.071 0.000 0.781 24 A CB -0.483 18.545 19.000 0.046 0.000 0.842 24 A HN 0.339 nan 8.150 nan 0.000 0.475 25 T N -0.671 113.956 114.554 0.123 0.000 2.735 25 T HA -0.022 4.331 4.350 0.005 0.000 0.256 25 T C 1.634 176.427 174.700 0.156 0.000 1.042 25 T CA 1.323 63.496 62.100 0.122 0.000 1.147 25 T CB -0.444 68.510 68.868 0.143 0.000 0.865 25 T HN 0.393 nan 8.240 nan 0.000 0.421 26 F N 3.477 123.474 119.950 0.078 0.000 2.091 26 F HA -0.056 4.475 4.527 0.007 0.000 0.299 26 F C -1.138 174.683 175.800 0.035 0.000 1.103 26 F CA 0.878 58.919 58.000 0.068 0.000 1.228 26 F CB -1.399 37.657 39.000 0.093 0.000 0.984 26 F HN 0.151 nan 8.300 nan 0.000 0.477 27 P HA -0.170 nan 4.420 nan 0.000 0.215 27 P C 2.201 179.367 177.300 -0.224 0.000 1.157 27 P CA 1.780 64.742 63.100 -0.230 0.000 0.863 27 P CB -0.128 31.531 31.700 -0.070 0.000 0.787 28 L N -1.032 120.091 121.223 -0.166 0.000 2.093 28 L HA -0.198 4.145 4.340 0.005 0.000 0.208 28 L C 2.650 179.513 176.870 -0.012 0.000 1.085 28 L CA 1.522 56.261 54.840 -0.168 0.000 0.755 28 L CB -0.807 41.105 42.059 -0.245 0.000 0.904 28 L HN 0.029 nan 8.230 nan 0.000 0.435 29 Q N -0.734 119.034 119.800 -0.054 0.000 2.046 29 Q HA -0.176 4.167 4.340 0.005 0.000 0.200 29 Q C 2.368 178.301 176.000 -0.112 0.000 0.975 29 Q CA 1.406 57.191 55.803 -0.030 0.000 0.836 29 Q CB -0.170 28.575 28.738 0.012 0.000 0.896 29 Q HN 0.318 nan 8.270 nan 0.000 0.428 30 V N 1.245 120.984 119.914 -0.292 0.000 2.380 30 V HA -0.251 3.872 4.120 0.005 0.000 0.251 30 V C 1.932 177.932 176.094 -0.156 0.000 1.063 30 V CA 1.522 63.634 62.300 -0.314 0.000 1.055 30 V CB -0.368 31.128 31.823 -0.545 0.000 0.657 30 V HN 0.371 nan 8.190 nan 0.000 0.455 31 L N 0.077 121.234 121.223 -0.109 0.000 2.627 31 L HA 0.248 4.592 4.340 0.005 0.000 0.233 31 L C 1.670 178.491 176.870 -0.082 0.000 1.144 31 L CA 0.814 55.620 54.840 -0.057 0.000 0.892 31 L CB -0.448 41.580 42.059 -0.052 0.000 1.039 31 L HN 0.563 nan 8.230 nan 0.000 0.442 32 G N -0.852 107.894 108.800 -0.090 0.000 2.175 32 G HA2 -0.287 3.676 3.960 0.005 0.000 0.244 32 G HA3 -0.287 3.676 3.960 0.005 0.000 0.244 32 G C 0.103 174.831 174.900 -0.287 0.000 0.982 32 G CA -0.498 44.485 45.100 -0.196 0.000 0.641 32 G HN 0.163 nan 8.290 nan 0.000 0.527 33 F N 1.194 121.053 119.950 -0.152 0.000 2.375 33 F HA 0.519 5.048 4.527 0.004 0.000 0.333 33 F C 0.935 176.690 175.800 -0.075 0.000 1.104 33 F CA -0.772 57.143 58.000 -0.142 0.000 1.149 33 F CB 0.893 39.771 39.000 -0.202 0.000 1.190 33 F HN -0.137 nan 8.300 nan 0.000 0.533 34 E N 3.736 124.003 120.200 0.111 0.000 1.856 34 E HA 0.137 4.490 4.350 0.005 0.000 0.263 34 E C -0.376 176.315 176.600 0.152 0.000 1.137 34 E CA -0.119 56.336 56.400 0.093 0.000 1.007 34 E CB 0.616 30.349 29.700 0.055 0.000 1.117 34 E HN 0.503 nan 8.360 nan 0.000 0.438 35 I N 2.212 122.863 120.570 0.135 0.000 2.325 35 I HA 0.104 4.277 4.170 0.005 0.000 0.291 35 I C -0.649 175.536 176.117 0.114 0.000 1.019 35 I CA -0.464 60.909 61.300 0.121 0.000 1.302 35 I CB 0.570 38.607 38.000 0.061 0.000 1.401 35 I HN -0.006 nan 8.210 nan 0.000 0.485 36 D N 7.869 128.355 120.400 0.144 0.000 2.280 36 D HA 0.426 5.069 4.640 0.005 0.000 0.236 36 D C -0.318 176.015 176.300 0.055 0.000 1.082 36 D CA -0.030 54.044 54.000 0.123 0.000 0.834 36 D CB 1.978 42.914 40.800 0.226 0.000 1.100 36 D HN 0.603 nan 8.370 nan 0.000 0.486 37 A N 2.434 125.278 122.820 0.040 0.000 2.260 37 A HA 0.486 4.809 4.320 0.005 0.000 0.308 37 A C -0.266 177.326 177.584 0.013 0.000 1.254 37 A CA -0.609 51.441 52.037 0.021 0.000 0.874 37 A CB 0.766 19.774 19.000 0.013 0.000 1.153 37 A HN 0.369 nan 8.150 nan 0.000 0.527 38 V N 4.721 124.648 119.914 0.023 0.000 2.328 38 V HA 0.163 4.287 4.120 0.005 0.000 0.278 38 V C -0.457 175.676 176.094 0.065 0.000 1.021 38 V CA -0.912 61.413 62.300 0.042 0.000 0.838 38 V CB 1.059 32.910 31.823 0.046 0.000 0.999 38 V HN 0.851 nan 8.190 nan 0.000 0.447 39 N N 3.416 122.145 118.700 0.047 0.000 2.402 39 N HA 0.061 4.805 4.740 0.005 0.000 0.252 39 N C 1.366 176.914 175.510 0.064 0.000 1.118 39 N CA 0.159 53.240 53.050 0.051 0.000 0.945 39 N CB 1.617 40.116 38.487 0.021 0.000 1.147 39 N HN 0.778 nan 8.380 nan 0.000 0.495 40 S N 0.782 116.508 115.700 0.044 0.000 2.423 40 S HA -0.017 4.456 4.470 0.005 0.000 0.231 40 S C 0.963 175.450 174.600 -0.189 0.000 1.014 40 S CA 0.454 58.613 58.200 -0.069 0.000 0.965 40 S CB -0.167 62.930 63.200 -0.171 0.000 0.785 40 S HN 0.441 nan 8.310 nan 0.000 0.495 41 V N -1.804 118.007 119.914 -0.172 0.000 3.216 41 V HA 0.673 4.796 4.120 0.005 0.000 0.302 41 V C -1.803 174.186 176.094 -0.175 0.000 1.286 41 V CA -1.042 61.096 62.300 -0.271 0.000 1.048 41 V CB 1.959 33.346 31.823 -0.727 0.000 1.081 41 V HN 0.223 nan 8.190 nan 0.000 0.442 42 Q N 2.077 121.840 119.800 -0.062 0.000 2.533 42 Q HA 0.578 4.921 4.340 0.005 0.000 0.251 42 Q C -2.165 174.033 176.000 0.331 0.000 0.966 42 Q CA -0.476 55.391 55.803 0.107 0.000 0.714 42 Q CB 1.201 30.044 28.738 0.175 0.000 1.284 42 Q HN 0.738 nan 8.270 nan 0.000 0.478 43 F N 0.024 119.979 119.950 0.007 0.000 2.509 43 F HA 0.340 4.871 4.527 0.006 0.000 0.334 43 F C 1.672 177.449 175.800 -0.039 0.000 1.060 43 F CA -0.971 57.046 58.000 0.028 0.000 0.997 43 F CB 1.584 40.604 39.000 0.033 0.000 1.271 43 F HN 0.647 nan 8.300 nan 0.000 0.488 44 S N -0.097 115.702 115.700 0.166 0.000 2.436 44 S HA 0.043 4.517 4.470 0.005 0.000 0.228 44 S C -0.061 174.483 174.600 -0.094 0.000 1.014 44 S CA 0.849 59.050 58.200 0.001 0.000 0.950 44 S CB -0.710 62.470 63.200 -0.034 0.000 0.784 44 S HN 0.807 nan 8.310 nan 0.000 0.504 45 N N -0.675 118.000 118.700 -0.040 0.000 3.355 45 N HA 0.271 5.015 4.740 0.005 0.000 0.238 45 N C -1.072 174.438 175.510 0.000 0.000 1.466 45 N CA -0.840 52.099 53.050 -0.184 0.000 0.882 45 N CB 0.016 38.129 38.487 -0.623 0.000 1.406 45 N HN 0.345 nan 8.380 nan 0.000 0.500 46 H N -2.364 116.758 119.070 0.087 0.000 2.679 46 H HA 0.303 4.862 4.556 0.006 0.000 0.369 46 H C 1.053 176.374 175.328 -0.012 0.000 1.178 46 H CA 0.303 56.375 56.048 0.040 0.000 1.419 46 H CB 0.314 30.096 29.762 0.033 0.000 1.458 46 H HN 0.763 nan 8.280 nan 0.000 0.605 47 T N -1.426 113.047 114.554 -0.135 0.000 3.155 47 T HA 0.008 4.361 4.350 0.005 0.000 0.264 47 T C 1.771 176.442 174.700 -0.048 0.000 1.160 47 T CA 0.401 62.155 62.100 -0.577 0.000 1.075 47 T CB -0.743 67.545 68.868 -0.965 0.000 0.921 47 T HN 0.786 nan 8.240 nan 0.000 0.533 48 G N -0.691 108.330 108.800 0.368 0.000 2.880 48 G HA2 0.204 4.167 3.960 0.005 0.000 0.209 48 G HA3 0.204 4.167 3.960 0.005 0.000 0.209 48 G C -0.053 174.925 174.900 0.130 0.000 1.157 48 G CA -0.428 44.802 45.100 0.218 0.000 0.779 48 G HN 0.516 nan 8.290 nan 0.000 0.539 49 Y N -0.507 119.823 120.300 0.049 0.000 2.300 49 Y HA 0.417 4.970 4.550 0.005 0.000 0.328 49 Y C 1.771 177.712 175.900 0.069 0.000 1.270 49 Y CA -0.110 57.999 58.100 0.015 0.000 1.352 49 Y CB 1.397 39.831 38.460 -0.043 0.000 1.286 49 Y HN 0.045 nan 8.280 nan 0.000 0.536 50 A N 1.380 124.303 122.820 0.172 0.000 1.927 50 A HA -0.192 4.132 4.320 0.005 0.000 0.220 50 A C 0.056 177.428 177.584 -0.353 0.000 1.185 50 A CA 1.921 53.895 52.037 -0.105 0.000 0.639 50 A CB -0.897 18.043 19.000 -0.100 0.000 0.820 50 A HN 0.857 nan 8.150 nan 0.000 0.451 51 H N -3.562 115.590 119.070 0.137 0.000 2.907 51 H HA 0.661 5.220 4.556 0.005 0.000 0.361 51 H C -0.614 174.779 175.328 0.108 0.000 1.194 51 H CA -0.373 55.666 56.048 -0.016 0.000 1.152 51 H CB 1.009 30.711 29.762 -0.099 0.000 1.867 51 H HN 0.597 nan 8.280 nan 0.000 0.561 52 W N -0.085 121.212 121.300 -0.004 0.000 3.954 52 W HA 0.460 5.123 4.660 0.006 0.000 0.268 52 W C -2.190 174.190 176.519 -0.232 0.000 1.285 52 W CA -0.838 56.426 57.345 -0.134 0.000 1.240 52 W CB 0.650 30.026 29.460 -0.140 0.000 1.247 52 W HN 0.356 nan 8.180 nan 0.000 0.553 53 K N 1.681 122.029 120.400 -0.086 0.000 2.444 53 K HA 0.878 5.202 4.320 0.005 0.000 0.252 53 K C 0.048 176.574 176.600 -0.124 0.000 0.993 53 K CA -0.591 55.574 56.287 -0.203 0.000 0.847 53 K CB 2.367 34.776 32.500 -0.153 0.000 1.340 53 K HN 0.959 nan 8.250 nan 0.000 0.446 54 G N 0.560 109.295 108.800 -0.108 0.000 2.320 54 G HA2 0.290 4.253 3.960 0.005 0.000 0.297 54 G HA3 0.290 4.253 3.960 0.005 0.000 0.297 54 G C -1.919 173.135 174.900 0.257 0.000 1.344 54 G CA -0.696 44.503 45.100 0.165 0.000 0.851 54 G HN 0.317 nan 8.290 nan 0.000 0.567 55 Q N -1.458 118.584 119.800 0.404 0.000 2.445 55 Q HA 0.799 5.142 4.340 0.005 0.000 0.281 55 Q C 0.061 176.259 176.000 0.330 0.000 1.101 55 Q CA -0.859 55.126 55.803 0.303 0.000 0.833 55 Q CB 2.535 31.376 28.738 0.172 0.000 1.416 55 Q HN 1.544 nan 8.270 nan 0.000 0.451 56 V N -1.554 118.483 119.914 0.205 0.000 3.074 56 V HA 0.731 4.854 4.120 0.005 0.000 0.314 56 V C -1.322 174.799 176.094 0.044 0.000 1.117 56 V CA -1.161 61.188 62.300 0.082 0.000 1.014 56 V CB 1.778 33.640 31.823 0.066 0.000 1.057 56 V HN 0.655 nan 8.190 nan 0.000 0.438 57 L N 3.917 125.127 121.223 -0.022 0.000 2.275 57 L HA 0.620 4.963 4.340 0.005 0.000 0.288 57 L C -0.097 176.841 176.870 0.113 0.000 1.046 57 L CA 0.158 55.043 54.840 0.075 0.000 0.805 57 L CB 1.032 43.175 42.059 0.140 0.000 1.193 57 L HN 1.098 nan 8.230 nan 0.000 0.426 58 N N 1.125 119.943 118.700 0.198 0.000 2.477 58 N HA 0.316 5.059 4.740 0.005 0.000 0.284 58 N C 0.815 176.530 175.510 0.340 0.000 1.182 58 N CA -0.171 53.033 53.050 0.256 0.000 0.949 58 N CB 0.947 39.520 38.487 0.144 0.000 1.204 58 N HN 0.545 nan 8.380 nan 0.000 0.526 59 S N -0.290 115.602 115.700 0.319 0.000 2.400 59 S HA -0.313 4.160 4.470 0.005 0.000 0.234 59 S C 0.922 175.530 174.600 0.013 0.000 1.049 59 S CA 1.590 59.833 58.200 0.072 0.000 1.039 59 S CB -0.685 62.530 63.200 0.026 0.000 0.856 59 S HN 0.684 nan 8.310 nan 0.000 0.465 60 D N 1.723 122.155 120.400 0.053 0.000 2.117 60 D HA -0.073 4.570 4.640 0.005 0.000 0.198 60 D C 2.072 178.399 176.300 0.044 0.000 0.982 60 D CA 1.405 55.427 54.000 0.036 0.000 0.828 60 D CB -0.266 40.559 40.800 0.042 0.000 0.967 60 D HN 0.688 nan 8.370 nan 0.000 0.464 61 E N 0.392 120.636 120.200 0.073 0.000 2.208 61 E HA -0.099 4.254 4.350 0.005 0.000 0.193 61 E C 2.134 178.780 176.600 0.075 0.000 0.988 61 E CA 0.079 56.525 56.400 0.077 0.000 0.828 61 E CB 0.041 29.798 29.700 0.096 0.000 0.763 61 E HN 0.113 nan 8.360 nan 0.000 0.478 62 L N 1.494 122.757 121.223 0.067 0.000 2.027 62 L HA -0.192 4.151 4.340 0.005 0.000 0.206 62 L C 2.468 179.340 176.870 0.004 0.000 1.074 62 L CA 1.863 56.706 54.840 0.006 0.000 0.745 62 L CB -0.474 41.456 42.059 -0.216 0.000 0.898 62 L HN 0.033 nan 8.230 nan 0.000 0.433 63 Q N -0.593 119.199 119.800 -0.013 0.000 2.096 63 Q HA -0.281 4.062 4.340 0.005 0.000 0.204 63 Q C 2.222 178.274 176.000 0.086 0.000 0.982 63 Q CA 2.116 57.937 55.803 0.030 0.000 0.850 63 Q CB -0.200 28.537 28.738 -0.002 0.000 0.901 63 Q HN 0.716 nan 8.270 nan 0.000 0.422 64 E N 0.047 120.281 120.200 0.056 0.000 2.051 64 E HA -0.187 4.166 4.350 0.005 0.000 0.192 64 E C 2.160 178.788 176.600 0.046 0.000 0.991 64 E CA 1.040 57.469 56.400 0.048 0.000 0.799 64 E CB -0.093 29.630 29.700 0.039 0.000 0.748 64 E HN 0.421 nan 8.360 nan 0.000 0.449 65 L N 0.087 121.343 121.223 0.056 0.000 2.042 65 L HA -0.230 4.114 4.340 0.005 0.000 0.210 65 L C 2.557 179.454 176.870 0.045 0.000 1.076 65 L CA 1.401 56.270 54.840 0.048 0.000 0.749 65 L CB -0.523 41.572 42.059 0.060 0.000 0.893 65 L HN 0.306 nan 8.230 nan 0.000 0.432 66 Y N 0.970 121.256 120.300 -0.023 0.000 2.200 66 Y HA -0.288 4.265 4.550 0.005 0.000 0.290 66 Y C 2.539 178.435 175.900 -0.007 0.000 1.137 66 Y CA 1.831 59.917 58.100 -0.024 0.000 1.163 66 Y CB -0.069 38.358 38.460 -0.055 0.000 0.988 66 Y HN 0.131 nan 8.280 nan 0.000 0.518 67 E N -0.104 120.077 120.200 -0.032 0.000 2.118 67 E HA -0.135 4.218 4.350 0.005 0.000 0.195 67 E C 2.431 178.952 176.600 -0.132 0.000 0.992 67 E CA 1.593 57.949 56.400 -0.073 0.000 0.804 67 E CB -0.917 28.789 29.700 0.010 0.000 0.741 67 E HN 0.557 nan 8.360 nan 0.000 0.458 68 G N 0.333 109.075 108.800 -0.097 0.000 2.421 68 G HA2 -0.230 3.733 3.960 0.005 0.000 0.216 68 G HA3 -0.230 3.733 3.960 0.005 0.000 0.216 68 G C 1.583 176.412 174.900 -0.117 0.000 1.171 68 G CA 0.919 45.971 45.100 -0.079 0.000 0.775 68 G HN 0.289 nan 8.290 nan 0.000 0.543 69 L N -0.335 120.784 121.223 -0.175 0.000 2.017 69 L HA -0.047 4.296 4.340 0.005 0.000 0.208 69 L C 2.953 179.691 176.870 -0.221 0.000 1.073 69 L CA 1.298 56.035 54.840 -0.172 0.000 0.745 69 L CB -0.437 41.517 42.059 -0.175 0.000 0.894 69 L HN 0.167 nan 8.230 nan 0.000 0.432 70 R N 0.573 120.848 120.500 -0.374 0.000 2.080 70 R HA -0.192 4.151 4.340 0.005 0.000 0.236 70 R C 2.373 178.590 176.300 -0.138 0.000 1.137 70 R CA 1.621 57.547 56.100 -0.290 0.000 0.943 70 R CB -0.333 29.759 30.300 -0.347 0.000 0.846 70 R HN 0.297 nan 8.270 nan 0.000 0.431 71 L N 0.692 121.847 121.223 -0.113 0.000 2.079 71 L HA -0.195 4.148 4.340 0.005 0.000 0.210 71 L C 1.580 178.416 176.870 -0.057 0.000 1.081 71 L CA 1.109 55.910 54.840 -0.066 0.000 0.752 71 L CB -0.404 41.624 42.059 -0.051 0.000 0.896 71 L HN 0.271 nan 8.230 nan 0.000 0.433 72 N N 0.197 118.857 118.700 -0.066 0.000 2.383 72 N HA -0.063 4.681 4.740 0.005 0.000 0.192 72 N C 0.107 175.583 175.510 -0.056 0.000 1.141 72 N CA 0.142 53.160 53.050 -0.053 0.000 0.851 72 N CB -0.025 38.434 38.487 -0.047 0.000 0.976 72 N HN 0.199 nan 8.380 nan 0.000 0.465 73 N N 0.356 119.016 118.700 -0.066 0.000 2.740 73 N HA -0.183 4.560 4.740 0.005 0.000 0.248 73 N C -0.233 175.235 175.510 -0.069 0.000 1.062 73 N CA 0.501 53.515 53.050 -0.060 0.000 0.704 73 N CB -1.203 37.258 38.487 -0.043 0.000 0.968 73 N HN 0.326 nan 8.380 nan 0.000 0.547 74 M N -0.511 119.040 119.600 -0.082 0.000 2.576 74 M HA 0.158 4.642 4.480 0.005 0.000 0.322 74 M C 0.450 176.702 176.300 -0.080 0.000 1.184 74 M CA -0.203 55.040 55.300 -0.094 0.000 0.967 74 M CB 0.194 32.753 32.600 -0.069 0.000 1.372 74 M HN 0.224 nan 8.290 nan 0.000 0.509 75 N N 1.619 120.297 118.700 -0.038 0.000 3.209 75 N HA 0.139 4.882 4.740 0.005 0.000 0.309 75 N C -1.025 174.544 175.510 0.098 0.000 1.384 75 N CA -0.221 52.893 53.050 0.108 0.000 1.173 75 N CB 0.020 38.543 38.487 0.060 0.000 1.460 75 N HN 0.231 nan 8.380 nan 0.000 0.534 76 K N 1.568 121.912 120.400 -0.093 0.000 2.616 76 K HA 0.278 4.601 4.320 0.005 0.000 0.241 76 K C -1.406 175.025 176.600 -0.282 0.000 0.961 76 K CA -0.431 55.798 56.287 -0.096 0.000 0.942 76 K CB 1.026 33.461 32.500 -0.108 0.000 1.153 76 K HN 0.126 nan 8.250 nan 0.000 0.452 77 Y N 0.277 120.600 120.300 0.039 0.000 2.562 77 Y HA 0.207 4.760 4.550 0.005 0.000 0.343 77 Y C 0.934 176.858 175.900 0.041 0.000 1.025 77 Y CA -0.652 57.481 58.100 0.054 0.000 1.082 77 Y CB 1.662 40.162 38.460 0.068 0.000 1.264 77 Y HN 0.480 nan 8.280 nan 0.000 0.478 78 D N 0.215 120.756 120.400 0.235 0.000 2.338 78 D HA 0.015 4.658 4.640 0.005 0.000 0.208 78 D C -0.729 175.532 176.300 -0.066 0.000 0.997 78 D CA 1.216 55.272 54.000 0.093 0.000 0.880 78 D CB 0.581 41.487 40.800 0.177 0.000 0.980 78 D HN 0.347 nan 8.370 nan 0.000 0.509 79 Y N -0.314 120.099 120.300 0.187 0.000 2.534 79 Y HA 0.412 4.964 4.550 0.003 0.000 0.345 79 Y C -0.364 175.594 175.900 0.096 0.000 1.031 79 Y CA -0.962 57.222 58.100 0.140 0.000 1.022 79 Y CB 2.281 40.798 38.460 0.095 0.000 1.292 79 Y HN -0.411 nan 8.280 nan 0.000 0.459 80 V N 3.560 123.623 119.914 0.248 0.000 2.735 80 V HA 0.566 4.690 4.120 0.005 0.000 0.310 80 V C -1.391 174.853 176.094 0.250 0.000 1.061 80 V CA -0.762 61.592 62.300 0.089 0.000 0.913 80 V CB 2.176 33.913 31.823 -0.144 0.000 1.005 80 V HN 0.525 nan 8.190 nan 0.000 0.428 81 L N 4.648 125.966 121.223 0.158 0.000 2.409 81 L HA 0.891 5.234 4.340 0.005 0.000 0.272 81 L C -0.135 176.852 176.870 0.196 0.000 0.980 81 L CA 0.303 55.265 54.840 0.203 0.000 0.826 81 L CB 2.149 44.264 42.059 0.093 0.000 1.268 81 L HN 0.930 nan 8.230 nan 0.000 0.407 82 T N 1.035 115.759 114.554 0.284 0.000 2.901 82 T HA 0.989 5.342 4.350 0.005 0.000 0.293 82 T C -0.236 174.588 174.700 0.206 0.000 1.084 82 T CA -0.055 62.193 62.100 0.246 0.000 1.008 82 T CB 1.917 70.976 68.868 0.317 0.000 1.170 82 T HN 0.861 nan 8.240 nan 0.000 0.509 83 G N -0.079 108.838 108.800 0.196 0.000 3.111 83 G HA2 0.402 4.365 3.960 0.005 0.000 0.158 83 G HA3 0.402 4.365 3.960 0.005 0.000 0.158 83 G C -1.220 173.805 174.900 0.208 0.000 1.161 83 G CA -0.831 44.379 45.100 0.184 0.000 1.025 83 G HN 0.877 nan 8.290 nan 0.000 0.619 84 Y N 2.403 122.769 120.300 0.111 0.000 2.852 84 Y HA 0.370 4.923 4.550 0.005 0.000 0.343 84 Y C -0.221 175.736 175.900 0.094 0.000 1.280 84 Y CA 0.731 58.897 58.100 0.109 0.000 1.604 84 Y CB -0.011 38.481 38.460 0.052 0.000 1.216 84 Y HN 0.223 nan 8.280 nan 0.000 0.541 85 T N 7.953 122.217 114.554 -0.483 0.000 2.848 85 T HA 0.324 4.677 4.350 0.005 0.000 0.285 85 T C 0.678 175.024 174.700 -0.591 0.000 0.995 85 T CA -0.864 61.013 62.100 -0.372 0.000 0.970 85 T CB 1.398 70.257 68.868 -0.014 0.000 0.976 85 T HN 0.760 nan 8.240 nan 0.000 0.441 86 R N 1.381 121.588 120.500 -0.489 0.000 2.175 86 R HA 0.273 4.616 4.340 0.005 0.000 0.202 86 R C 0.057 176.298 176.300 -0.097 0.000 1.018 86 R CA -0.096 55.835 56.100 -0.282 0.000 1.029 86 R CB 0.150 30.393 30.300 -0.094 0.000 0.959 86 R HN 0.491 nan 8.270 nan 0.000 0.480 87 D N 0.995 121.348 120.400 -0.078 0.000 2.217 87 D HA 0.118 4.761 4.640 0.005 0.000 0.243 87 D C 0.518 176.843 176.300 0.041 0.000 1.054 87 D CA -0.689 53.316 54.000 0.008 0.000 0.838 87 D CB 1.998 42.819 40.800 0.034 0.000 1.162 87 D HN -0.011 nan 8.370 nan 0.000 0.472 88 K N 1.802 122.213 120.400 0.019 0.000 2.063 88 K HA -0.180 4.143 4.320 0.005 0.000 0.208 88 K C 1.611 178.214 176.600 0.005 0.000 1.048 88 K CA 1.746 58.028 56.287 -0.008 0.000 0.928 88 K CB -0.090 32.405 32.500 -0.008 0.000 0.713 88 K HN 0.514 nan 8.250 nan 0.000 0.442 89 S N -0.377 115.346 115.700 0.037 0.000 2.447 89 S HA -0.125 4.348 4.470 0.005 0.000 0.233 89 S C 1.813 176.438 174.600 0.042 0.000 1.006 89 S CA 0.487 58.704 58.200 0.028 0.000 0.957 89 S CB -0.450 62.773 63.200 0.039 0.000 0.773 89 S HN 0.390 nan 8.310 nan 0.000 0.507 90 F N 1.585 121.500 119.950 -0.058 0.000 2.098 90 F HA 0.177 4.707 4.527 0.005 0.000 0.294 90 F C 1.976 177.722 175.800 -0.090 0.000 1.107 90 F CA 0.876 58.839 58.000 -0.061 0.000 1.234 90 F CB -0.497 38.472 39.000 -0.052 0.000 1.002 90 F HN 0.234 nan 8.300 nan 0.000 0.472 91 L N 0.729 122.003 121.223 0.085 0.000 2.042 91 L HA -0.124 4.219 4.340 0.005 0.000 0.210 91 L C 2.387 179.167 176.870 -0.149 0.000 1.076 91 L CA 2.108 56.907 54.840 -0.068 0.000 0.749 91 L CB -1.292 40.658 42.059 -0.181 0.000 0.893 91 L HN 0.178 nan 8.230 nan 0.000 0.432 92 A N -1.588 121.157 122.820 -0.126 0.000 2.067 92 A HA -0.198 4.126 4.320 0.005 0.000 0.219 92 A C 2.211 179.695 177.584 -0.166 0.000 1.158 92 A CA 1.803 53.763 52.037 -0.129 0.000 0.661 92 A CB -0.548 18.397 19.000 -0.092 0.000 0.801 92 A HN 0.513 nan 8.150 nan 0.000 0.452 93 M N -0.584 118.884 119.600 -0.220 0.000 2.248 93 M HA 0.040 4.523 4.480 0.005 0.000 0.265 93 M C 1.832 177.923 176.300 -0.348 0.000 1.079 93 M CA 1.392 56.518 55.300 -0.288 0.000 1.150 93 M CB -0.532 31.851 32.600 -0.362 0.000 1.366 93 M HN 0.069 nan 8.290 nan 0.000 0.433 94 V N -0.591 119.096 119.914 -0.379 0.000 2.392 94 V HA -0.256 3.867 4.120 0.005 0.000 0.249 94 V C 2.381 178.302 176.094 -0.287 0.000 1.059 94 V CA 1.732 63.830 62.300 -0.335 0.000 1.051 94 V CB -0.912 30.781 31.823 -0.217 0.000 0.658 94 V HN 0.367 nan 8.190 nan 0.000 0.455 95 V N 0.037 119.821 119.914 -0.217 0.000 2.295 95 V HA -0.256 3.867 4.120 0.005 0.000 0.246 95 V C 2.280 178.260 176.094 -0.191 0.000 1.049 95 V CA 2.253 64.451 62.300 -0.169 0.000 1.024 95 V CB -0.622 31.134 31.823 -0.112 0.000 0.648 95 V HN 0.594 nan 8.190 nan 0.000 0.447 96 D N -0.254 120.022 120.400 -0.207 0.000 2.144 96 D HA -0.106 4.537 4.640 0.005 0.000 0.200 96 D C 2.101 178.226 176.300 -0.292 0.000 0.978 96 D CA 1.256 55.132 54.000 -0.208 0.000 0.833 96 D CB -0.059 40.624 40.800 -0.195 0.000 0.961 96 D HN 0.397 nan 8.370 nan 0.000 0.470 97 I N 0.628 120.960 120.570 -0.397 0.000 2.179 97 I HA -0.241 3.933 4.170 0.005 0.000 0.242 97 I C 2.487 178.368 176.117 -0.395 0.000 1.088 97 I CA 0.696 61.653 61.300 -0.571 0.000 1.357 97 I CB -0.108 37.537 38.000 -0.592 0.000 1.051 97 I HN -0.128 nan 8.210 nan 0.000 0.409 98 V N 0.204 119.911 119.914 -0.345 0.000 2.407 98 V HA -0.332 3.791 4.120 0.005 0.000 0.248 98 V C 2.421 178.405 176.094 -0.182 0.000 1.055 98 V CA 1.920 64.032 62.300 -0.314 0.000 1.049 98 V CB -0.640 30.895 31.823 -0.480 0.000 0.662 98 V HN 0.479 nan 8.190 nan 0.000 0.455 99 Q N -0.230 119.474 119.800 -0.160 0.000 2.096 99 Q HA -0.276 4.067 4.340 0.005 0.000 0.204 99 Q C 2.322 178.278 176.000 -0.073 0.000 0.982 99 Q CA 2.269 58.017 55.803 -0.092 0.000 0.850 99 Q CB -0.101 28.584 28.738 -0.088 0.000 0.901 99 Q HN 0.752 nan 8.270 nan 0.000 0.422 100 E N -0.434 119.705 120.200 -0.102 0.000 2.158 100 E HA -0.117 4.237 4.350 0.005 0.000 0.191 100 E C 1.884 178.491 176.600 0.013 0.000 0.982 100 E CA 0.350 56.725 56.400 -0.041 0.000 0.823 100 E CB 0.054 29.726 29.700 -0.047 0.000 0.766 100 E HN 0.385 nan 8.360 nan 0.000 0.468 101 L N 0.608 121.829 121.223 -0.002 0.000 2.131 101 L HA -0.157 4.186 4.340 0.005 0.000 0.210 101 L C 2.468 179.364 176.870 0.043 0.000 1.092 101 L CA 1.136 56.016 54.840 0.066 0.000 0.759 101 L CB -0.197 41.895 42.059 0.055 0.000 0.903 101 L HN 0.062 nan 8.230 nan 0.000 0.435 102 K N -0.480 119.924 120.400 0.006 0.000 2.155 102 K HA -0.156 4.167 4.320 0.005 0.000 0.203 102 K C 2.120 178.729 176.600 0.015 0.000 1.052 102 K CA 0.978 57.272 56.287 0.012 0.000 0.948 102 K CB 0.029 32.533 32.500 0.006 0.000 0.728 102 K HN 0.391 nan 8.250 nan 0.000 0.448 103 Q N 0.057 119.865 119.800 0.013 0.000 2.172 103 Q HA -0.112 4.232 4.340 0.005 0.000 0.200 103 Q C 2.006 178.019 176.000 0.022 0.000 0.964 103 Q CA 0.848 56.660 55.803 0.015 0.000 0.855 103 Q CB 0.216 28.962 28.738 0.012 0.000 0.918 103 Q HN 0.245 nan 8.270 nan 0.000 0.444 104 Q N 0.264 120.085 119.800 0.035 0.000 2.172 104 Q HA -0.040 4.303 4.340 0.005 0.000 0.200 104 Q C 0.344 176.361 176.000 0.029 0.000 0.964 104 Q CA 0.815 56.642 55.803 0.039 0.000 0.855 104 Q CB 0.138 28.915 28.738 0.065 0.000 0.918 104 Q HN 0.150 nan 8.270 nan 0.000 0.444 105 N N -0.738 117.980 118.700 0.030 0.000 2.701 105 N HA 0.168 4.911 4.740 0.005 0.000 0.258 105 N C -2.538 172.981 175.510 0.015 0.000 1.262 105 N CA -1.396 51.666 53.050 0.021 0.000 0.780 105 N CB 1.412 39.915 38.487 0.026 0.000 1.380 105 N HN -0.286 nan 8.380 nan 0.000 0.548 106 P HA -0.094 nan 4.420 nan 0.000 0.220 106 P C 0.478 177.780 177.300 0.004 0.000 1.144 106 P CA 1.132 64.238 63.100 0.009 0.000 0.800 106 P CB 0.220 31.925 31.700 0.008 0.000 0.772 107 R N -1.152 119.346 120.500 -0.004 0.000 2.320 107 R HA 0.153 4.496 4.340 0.005 0.000 0.211 107 R C 0.774 177.043 176.300 -0.051 0.000 0.931 107 R CA -0.325 55.764 56.100 -0.019 0.000 1.071 107 R CB -0.555 29.735 30.300 -0.016 0.000 1.025 107 R HN 0.273 nan 8.270 nan 0.000 0.495 108 L N 1.605 122.808 121.223 -0.033 0.000 2.455 108 L HA 0.070 4.413 4.340 0.005 0.000 0.272 108 L C -0.448 176.385 176.870 -0.063 0.000 1.174 108 L CA -0.005 54.803 54.840 -0.055 0.000 0.869 108 L CB 0.795 42.860 42.059 0.010 0.000 1.130 108 L HN -0.184 nan 8.230 nan 0.000 0.474 109 V N 6.554 126.362 119.914 -0.176 0.000 2.347 109 V HA 0.158 4.282 4.120 0.005 0.000 0.280 109 V C -0.468 175.714 176.094 0.146 0.000 1.021 109 V CA -0.331 61.920 62.300 -0.081 0.000 0.847 109 V CB 1.031 32.686 31.823 -0.280 0.000 0.990 109 V HN 0.618 nan 8.190 nan 0.000 0.444 110 Y N 5.220 125.546 120.300 0.043 0.000 2.454 110 Y HA 0.526 5.079 4.550 0.005 0.000 0.345 110 Y C -0.195 175.768 175.900 0.105 0.000 0.970 110 Y CA -0.878 57.266 58.100 0.073 0.000 1.204 110 Y CB 1.334 39.820 38.460 0.042 0.000 1.122 110 Y HN 0.409 nan 8.280 nan 0.000 0.514 111 V N 7.445 127.526 119.914 0.278 0.000 2.368 111 V HA 0.075 4.198 4.120 0.005 0.000 0.266 111 V C -0.221 175.806 176.094 -0.113 0.000 1.045 111 V CA -0.484 61.848 62.300 0.053 0.000 0.899 111 V CB 0.683 32.588 31.823 0.136 0.000 1.006 111 V HN 0.900 nan 8.190 nan 0.000 0.470 112 C N 5.234 124.320 119.300 -0.358 0.000 2.301 112 C HA 0.534 4.998 4.460 0.005 0.000 0.323 112 C C -0.135 174.781 174.990 -0.123 0.000 1.265 112 C CA -0.769 58.057 59.018 -0.319 0.000 1.503 112 C CB 0.382 27.733 27.740 -0.649 0.000 2.195 112 C HN 0.904 nan 8.230 nan 0.000 0.477 113 D N 7.665 128.056 120.400 -0.015 0.000 2.441 113 D HA 0.299 4.943 4.640 0.005 0.000 0.221 113 D C -1.904 174.363 176.300 -0.055 0.000 1.156 113 D CA -1.993 51.995 54.000 -0.021 0.000 0.896 113 D CB 1.089 41.913 40.800 0.039 0.000 1.028 113 D HN 0.508 nan 8.370 nan 0.000 0.509 114 P HA -0.009 nan 4.420 nan 0.000 0.252 114 P C -0.237 176.826 177.300 -0.393 0.000 1.694 114 P CA -0.283 62.509 63.100 -0.513 0.000 1.163 114 P CB 0.062 31.410 31.700 -0.587 0.000 1.934 115 V N 4.796 124.616 119.914 -0.157 0.000 2.425 115 V HA -0.018 4.105 4.120 0.005 0.000 0.276 115 V C 1.702 177.795 176.094 -0.002 0.000 1.017 115 V CA 0.777 63.098 62.300 0.034 0.000 1.062 115 V CB 0.184 32.165 31.823 0.264 0.000 0.997 115 V HN 0.431 nan 8.190 nan 0.000 0.476 116 L N 3.803 124.990 121.223 -0.060 0.000 2.758 116 L HA 0.605 4.949 4.340 0.005 0.000 0.234 116 L C 1.034 177.776 176.870 -0.213 0.000 1.049 116 L CA 0.770 55.568 54.840 -0.070 0.000 0.908 116 L CB 0.748 42.730 42.059 -0.127 0.000 1.362 116 L HN 0.811 nan 8.230 nan 0.000 0.499 117 G N -1.404 107.152 108.800 -0.406 0.000 2.356 117 G HA2 0.314 4.277 3.960 0.005 0.000 0.281 117 G HA3 0.314 4.277 3.960 0.005 0.000 0.281 117 G C -2.320 172.291 174.900 -0.481 0.000 1.246 117 G CA -0.230 44.273 45.100 -0.995 0.000 0.889 117 G HN -0.136 nan 8.290 nan 0.000 0.486 118 D N -0.880 119.204 120.400 -0.527 0.000 2.710 118 D HA 0.341 4.985 4.640 0.005 0.000 0.276 118 D C -1.191 174.906 176.300 -0.339 0.000 1.267 118 D CA -0.512 53.373 54.000 -0.192 0.000 0.772 118 D CB 1.945 42.820 40.800 0.125 0.000 1.299 118 D HN 0.371 nan 8.370 nan 0.000 0.421 119 K N 1.212 121.522 120.400 -0.149 0.000 2.227 119 K HA 0.220 4.543 4.320 0.005 0.000 0.280 119 K C 0.123 176.718 176.600 -0.008 0.000 1.041 119 K CA -0.660 55.560 56.287 -0.110 0.000 0.905 119 K CB 2.129 34.595 32.500 -0.056 0.000 1.068 119 K HN 0.369 nan 8.250 nan 0.000 0.470 120 W N 2.652 123.884 121.300 -0.115 0.000 3.305 120 W HA -0.029 4.634 4.660 0.006 0.000 0.252 120 W C 0.731 177.219 176.519 -0.053 0.000 0.929 120 W CA 0.679 57.983 57.345 -0.068 0.000 2.186 120 W CB -0.039 29.384 29.460 -0.062 0.000 1.174 120 W HN 0.655 nan 8.180 nan 0.000 0.589 121 D N -0.398 120.156 120.400 0.257 0.000 1.872 121 D HA -0.075 4.568 4.640 0.005 0.000 0.274 121 D C 1.740 178.068 176.300 0.046 0.000 1.117 121 D CA 2.744 56.824 54.000 0.134 0.000 0.998 121 D CB -0.707 40.153 40.800 0.100 0.000 1.521 121 D HN 0.209 nan 8.370 nan 0.000 0.549 122 G N -1.346 107.477 108.800 0.039 0.000 2.989 122 G HA2 0.122 4.085 3.960 0.005 0.000 0.221 122 G HA3 0.122 4.085 3.960 0.005 0.000 0.221 122 G C -0.013 174.900 174.900 0.022 0.000 1.050 122 G CA -0.197 44.915 45.100 0.021 0.000 0.913 122 G HN 0.119 nan 8.290 nan 0.000 0.587 123 E N 0.078 120.294 120.200 0.027 0.000 2.250 123 E HA 0.550 4.903 4.350 0.005 0.000 0.269 123 E C -0.247 176.328 176.600 -0.042 0.000 1.018 123 E CA -0.700 55.706 56.400 0.011 0.000 0.873 123 E CB 1.953 31.663 29.700 0.016 0.000 1.134 123 E HN 0.129 nan 8.360 nan 0.000 0.403 124 G N 0.112 108.846 108.800 -0.111 0.000 2.453 124 G HA2 0.543 4.506 3.960 0.005 0.000 0.323 124 G HA3 0.543 4.506 3.960 0.005 0.000 0.323 124 G C -0.971 173.620 174.900 -0.515 0.000 1.198 124 G CA -0.516 44.311 45.100 -0.456 0.000 0.959 124 G HN 0.429 nan 8.290 nan 0.000 0.482 125 S N 0.355 115.590 115.700 -0.775 0.000 2.537 125 S HA 0.617 5.090 4.470 0.005 0.000 0.270 125 S C -0.504 173.878 174.600 -0.364 0.000 1.142 125 S CA -0.835 57.146 58.200 -0.365 0.000 0.870 125 S CB 1.595 64.710 63.200 -0.142 0.000 1.112 125 S HN 0.573 nan 8.310 nan 0.000 0.466 126 M N 2.472 122.055 119.600 -0.028 0.000 2.242 126 M HA 0.310 4.793 4.480 0.005 0.000 0.344 126 M C -0.691 175.663 176.300 0.089 0.000 1.140 126 M CA -0.291 55.034 55.300 0.042 0.000 1.160 126 M CB 0.523 33.216 32.600 0.154 0.000 1.491 126 M HN 0.931 nan 8.290 nan 0.000 0.459 127 Y N 0.941 121.323 120.300 0.137 0.000 2.666 127 Y HA 0.586 5.139 4.550 0.005 0.000 0.264 127 Y C -0.729 175.292 175.900 0.202 0.000 1.054 127 Y CA -1.001 57.178 58.100 0.131 0.000 1.121 127 Y CB -0.105 38.412 38.460 0.094 0.000 1.190 127 Y HN 0.357 nan 8.280 nan 0.000 0.587 128 V N -3.913 116.184 119.914 0.305 0.000 3.178 128 V HA 0.686 4.809 4.120 0.005 0.000 0.302 128 V C -3.146 173.033 176.094 0.141 0.000 1.262 128 V CA -3.075 59.355 62.300 0.217 0.000 1.030 128 V CB 1.926 33.843 31.823 0.157 0.000 1.074 128 V HN -0.102 nan 8.190 nan 0.000 0.438 129 P HA 0.196 nan 4.420 nan 0.000 0.263 129 P C 0.649 177.995 177.300 0.076 0.000 1.195 129 P CA 0.356 63.504 63.100 0.081 0.000 0.762 129 P CB 0.345 32.081 31.700 0.059 0.000 0.799 130 E N 2.160 122.403 120.200 0.071 0.000 2.273 130 E HA -0.227 4.126 4.350 0.005 0.000 0.198 130 E C 0.973 177.604 176.600 0.051 0.000 1.002 130 E CA 1.201 57.639 56.400 0.063 0.000 0.828 130 E CB -0.164 29.569 29.700 0.055 0.000 0.747 130 E HN 0.633 nan 8.360 nan 0.000 0.491 131 D N 0.272 120.697 120.400 0.042 0.000 2.338 131 D HA -0.093 4.551 4.640 0.005 0.000 0.239 131 D C 1.423 177.735 176.300 0.020 0.000 1.095 131 D CA 0.211 54.227 54.000 0.027 0.000 0.888 131 D CB 0.103 40.916 40.800 0.020 0.000 0.899 131 D HN 0.135 nan 8.370 nan 0.000 0.525 132 L N -0.246 121.003 121.223 0.043 0.000 2.253 132 L HA 0.118 4.461 4.340 0.005 0.000 0.205 132 L C 2.099 179.033 176.870 0.107 0.000 1.078 132 L CA 0.343 55.207 54.840 0.039 0.000 0.805 132 L CB -0.629 41.492 42.059 0.102 0.000 0.963 132 L HN 0.051 nan 8.230 nan 0.000 0.459 133 L N 0.775 122.076 121.223 0.130 0.000 2.021 133 L HA -0.174 4.169 4.340 0.005 0.000 0.215 133 L C -0.610 176.317 176.870 0.094 0.000 1.074 133 L CA 2.377 57.293 54.840 0.127 0.000 0.760 133 L CB -1.590 40.496 42.059 0.046 0.000 0.889 133 L HN 0.152 nan 8.230 nan 0.000 0.433 134 P HA -0.081 nan 4.420 nan 0.000 0.219 134 P C 2.053 179.362 177.300 0.016 0.000 1.150 134 P CA 1.070 64.185 63.100 0.025 0.000 0.814 134 P CB 0.067 31.773 31.700 0.010 0.000 0.787 135 V N -1.533 118.372 119.914 -0.015 0.000 2.295 135 V HA -0.266 3.857 4.120 0.005 0.000 0.246 135 V C 2.114 178.165 176.094 -0.072 0.000 1.049 135 V CA 1.781 64.033 62.300 -0.080 0.000 1.024 135 V CB -1.389 30.331 31.823 -0.170 0.000 0.648 135 V HN 0.097 nan 8.190 nan 0.000 0.447 136 Y N 0.483 120.779 120.300 -0.007 0.000 2.181 136 Y HA -0.229 4.324 4.550 0.005 0.000 0.288 136 Y C 2.614 178.503 175.900 -0.019 0.000 1.146 136 Y CA 1.774 59.868 58.100 -0.010 0.000 1.164 136 Y CB -0.132 38.312 38.460 -0.026 0.000 0.982 136 Y HN 0.164 nan 8.280 nan 0.000 0.515 137 K N 0.001 120.485 120.400 0.140 0.000 2.025 137 K HA -0.181 4.142 4.320 0.005 0.000 0.207 137 K C 1.665 178.290 176.600 0.041 0.000 1.049 137 K CA 1.909 58.233 56.287 0.063 0.000 0.933 137 K CB -0.129 32.390 32.500 0.032 0.000 0.714 137 K HN 0.448 nan 8.250 nan 0.000 0.438 138 E N -0.272 119.946 120.200 0.030 0.000 2.340 138 E HA 0.003 4.356 4.350 0.005 0.000 0.194 138 E C 1.550 178.159 176.600 0.014 0.000 0.996 138 E CA 0.419 56.828 56.400 0.016 0.000 0.869 138 E CB 0.462 30.165 29.700 0.005 0.000 0.835 138 E HN 0.047 nan 8.360 nan 0.000 0.493 139 K N 0.072 120.479 120.400 0.012 0.000 2.380 139 K HA 0.146 4.469 4.320 0.005 0.000 0.200 139 K C 2.068 178.694 176.600 0.043 0.000 1.201 139 K CA 0.324 56.615 56.287 0.007 0.000 0.916 139 K CB 0.169 32.651 32.500 -0.031 0.000 1.187 139 K HN -0.051 nan 8.250 nan 0.000 0.498 140 V N 1.456 121.409 119.914 0.065 0.000 2.256 140 V HA -0.140 3.983 4.120 0.005 0.000 0.240 140 V C 2.428 178.612 176.094 0.149 0.000 1.036 140 V CA 1.316 63.711 62.300 0.159 0.000 1.008 140 V CB -0.492 31.469 31.823 0.230 0.000 0.648 140 V HN -0.120 nan 8.190 nan 0.000 0.453 141 V N 0.657 120.644 119.914 0.122 0.000 2.324 141 V HA -0.192 3.931 4.120 0.005 0.000 0.250 141 V C 0.026 176.140 176.094 0.034 0.000 1.060 141 V CA 2.610 64.935 62.300 0.041 0.000 1.042 141 V CB -1.902 29.934 31.823 0.022 0.000 0.650 141 V HN 0.491 nan 8.190 nan 0.000 0.450 142 P HA -0.129 nan 4.420 nan 0.000 0.219 142 P C 1.785 179.123 177.300 0.063 0.000 1.146 142 P CA 1.402 64.529 63.100 0.046 0.000 0.808 142 P CB 0.008 31.732 31.700 0.040 0.000 0.779 143 L N -2.337 118.946 121.223 0.101 0.000 2.416 143 L HA 0.169 4.512 4.340 0.005 0.000 0.216 143 L C 1.164 178.151 176.870 0.195 0.000 1.098 143 L CA -0.278 54.659 54.840 0.161 0.000 0.840 143 L CB -0.494 41.699 42.059 0.224 0.000 0.981 143 L HN -0.136 nan 8.230 nan 0.000 0.462 144 A N -0.093 122.759 122.820 0.053 0.000 2.483 144 A HA 0.007 4.330 4.320 0.005 0.000 0.238 144 A C 0.375 177.932 177.584 -0.045 0.000 1.070 144 A CA 0.093 52.023 52.037 -0.178 0.000 0.770 144 A CB 0.174 18.986 19.000 -0.313 0.000 1.008 144 A HN 0.220 nan 8.150 nan 0.000 0.497 145 D N 0.332 120.711 120.400 -0.035 0.000 2.470 145 D HA 0.206 4.849 4.640 0.005 0.000 0.238 145 D C -0.059 176.260 176.300 0.032 0.000 1.054 145 D CA 0.972 54.993 54.000 0.035 0.000 0.896 145 D CB 0.393 41.238 40.800 0.074 0.000 1.118 145 D HN 0.521 nan 8.370 nan 0.000 0.497 146 I N 2.398 122.964 120.570 -0.006 0.000 2.478 146 I HA 0.322 4.496 4.170 0.005 0.000 0.287 146 I C -0.546 175.534 176.117 -0.063 0.000 1.042 146 I CA -0.869 60.438 61.300 0.012 0.000 1.067 146 I CB 2.396 40.442 38.000 0.077 0.000 1.233 146 I HN -0.177 nan 8.210 nan 0.000 0.431 147 I N 2.310 122.839 120.570 -0.068 0.000 2.646 147 I HA 0.639 4.812 4.170 0.005 0.000 0.299 147 I C 0.199 176.270 176.117 -0.078 0.000 1.036 147 I CA -0.399 60.837 61.300 -0.106 0.000 1.074 147 I CB 2.352 40.269 38.000 -0.138 0.000 1.258 147 I HN 0.594 nan 8.210 nan 0.000 0.430 148 T N 1.366 115.868 114.554 -0.086 0.000 3.416 148 T HA 0.446 4.799 4.350 0.005 0.000 0.245 148 T C -2.367 172.238 174.700 -0.158 0.000 1.081 148 T CA -1.539 60.498 62.100 -0.104 0.000 1.190 148 T CB -0.273 68.566 68.868 -0.049 0.000 1.068 148 T HN 0.531 nan 8.240 nan 0.000 0.580 149 P HA 0.191 nan 4.420 nan 0.000 0.272 149 P C -0.239 176.966 177.300 -0.159 0.000 1.223 149 P CA -0.190 62.812 63.100 -0.162 0.000 0.784 149 P CB 0.825 32.420 31.700 -0.174 0.000 0.923 150 N N 0.656 119.284 118.700 -0.120 0.000 2.418 150 N HA 0.045 4.789 4.740 0.005 0.000 0.283 150 N C 1.322 176.789 175.510 -0.072 0.000 1.267 150 N CA -0.468 52.523 53.050 -0.098 0.000 0.975 150 N CB -0.303 38.159 38.487 -0.043 0.000 1.167 150 N HN 0.481 nan 8.380 nan 0.000 0.581 151 Q N -1.167 118.608 119.800 -0.041 0.000 2.061 151 Q HA -0.192 4.151 4.340 0.005 0.000 0.204 151 Q C 1.599 177.590 176.000 -0.015 0.000 0.984 151 Q CA 1.419 57.201 55.803 -0.034 0.000 0.846 151 Q CB -0.326 28.400 28.738 -0.020 0.000 0.902 151 Q HN 0.640 nan 8.270 nan 0.000 0.421 152 F N 1.512 121.398 119.950 -0.106 0.000 2.126 152 F HA -0.187 4.343 4.527 0.005 0.000 0.299 152 F C 1.673 177.400 175.800 -0.122 0.000 1.096 152 F CA 2.146 60.081 58.000 -0.108 0.000 1.255 152 F CB -0.084 38.853 39.000 -0.105 0.000 0.997 152 F HN 0.195 nan 8.300 nan 0.000 0.479 153 E N 0.007 120.080 120.200 -0.211 0.000 2.152 153 E HA -0.102 4.252 4.350 0.005 0.000 0.192 153 E C 2.316 178.744 176.600 -0.288 0.000 0.983 153 E CA 0.851 57.061 56.400 -0.315 0.000 0.818 153 E CB -0.393 29.190 29.700 -0.196 0.000 0.758 153 E HN 0.476 nan 8.360 nan 0.000 0.467 154 A N 1.298 123.992 122.820 -0.210 0.000 2.015 154 A HA -0.199 4.124 4.320 0.005 0.000 0.219 154 A C 1.826 179.298 177.584 -0.187 0.000 1.163 154 A CA 1.171 53.101 52.037 -0.178 0.000 0.646 154 A CB -0.220 18.698 19.000 -0.138 0.000 0.806 154 A HN 0.152 nan 8.150 nan 0.000 0.448 155 E N -0.221 119.839 120.200 -0.232 0.000 2.076 155 E HA -0.023 4.330 4.350 0.005 0.000 0.190 155 E C 1.881 178.320 176.600 -0.269 0.000 0.979 155 E CA 0.721 56.985 56.400 -0.226 0.000 0.807 155 E CB -0.218 29.346 29.700 -0.227 0.000 0.761 155 E HN 0.581 nan 8.360 nan 0.000 0.454 156 L N 0.827 121.802 121.223 -0.413 0.000 2.046 156 L HA -0.187 4.156 4.340 0.005 0.000 0.208 156 L C 2.423 179.164 176.870 -0.214 0.000 1.077 156 L CA 0.956 55.579 54.840 -0.362 0.000 0.747 156 L CB -0.286 41.478 42.059 -0.492 0.000 0.896 156 L HN 0.179 nan 8.230 nan 0.000 0.432 157 L N -0.739 120.362 121.223 -0.203 0.000 2.156 157 L HA -0.138 4.205 4.340 0.005 0.000 0.208 157 L C 2.653 179.463 176.870 -0.100 0.000 1.095 157 L CA 1.389 56.149 54.840 -0.133 0.000 0.770 157 L CB -0.385 41.589 42.059 -0.141 0.000 0.914 157 L HN 0.369 nan 8.230 nan 0.000 0.439 158 S N -1.089 114.545 115.700 -0.110 0.000 2.503 158 S HA 0.124 4.597 4.470 0.005 0.000 0.217 158 S C 1.536 176.097 174.600 -0.066 0.000 0.999 158 S CA 0.350 58.503 58.200 -0.079 0.000 0.914 158 S CB 0.353 63.507 63.200 -0.078 0.000 0.782 158 S HN 0.454 nan 8.310 nan 0.000 0.520 159 G N 1.036 109.786 108.800 -0.084 0.000 2.246 159 G HA2 -0.270 3.693 3.960 0.005 0.000 0.273 159 G HA3 -0.270 3.693 3.960 0.005 0.000 0.273 159 G C -0.079 174.792 174.900 -0.048 0.000 1.055 159 G CA 0.378 45.439 45.100 -0.064 0.000 0.851 159 G HN 0.770 nan 8.290 nan 0.000 0.500 160 R N -0.840 119.623 120.500 -0.061 0.000 2.698 160 R HA 0.684 5.027 4.340 0.005 0.000 0.275 160 R C -0.374 175.892 176.300 -0.057 0.000 1.001 160 R CA -0.886 55.192 56.100 -0.037 0.000 0.896 160 R CB 1.191 31.473 30.300 -0.029 0.000 1.218 160 R HN 0.156 nan 8.270 nan 0.000 0.462 161 K N 2.997 123.379 120.400 -0.030 0.000 2.123 161 K HA 0.482 4.805 4.320 0.005 0.000 0.259 161 K C -0.749 175.759 176.600 -0.154 0.000 0.960 161 K CA -0.548 55.671 56.287 -0.113 0.000 0.872 161 K CB 0.996 33.431 32.500 -0.107 0.000 1.079 161 K HN 0.509 nan 8.250 nan 0.000 0.440 162 I N 4.044 124.465 120.570 -0.248 0.000 2.330 162 I HA 0.177 4.351 4.170 0.005 0.000 0.289 162 I C -0.118 175.826 176.117 -0.289 0.000 1.001 162 I CA -0.403 60.795 61.300 -0.171 0.000 1.193 162 I CB 1.157 39.096 38.000 -0.102 0.000 1.345 162 I HN 0.800 nan 8.210 nan 0.000 0.461 163 H N 2.151 121.221 119.070 -0.000 0.000 2.855 163 H HA 0.196 4.756 4.556 0.005 0.000 0.259 163 H C 0.413 175.742 175.328 0.001 0.000 0.972 163 H CA -0.004 56.046 56.048 0.003 0.000 1.213 163 H CB 0.624 30.389 29.762 0.004 0.000 1.451 163 H HN 0.585 nan 8.280 nan 0.000 0.484 164 S N -1.050 114.717 115.700 0.111 0.000 2.697 164 S HA 0.122 4.595 4.470 0.005 0.000 0.289 164 S C 0.875 175.494 174.600 0.032 0.000 1.149 164 S CA -0.885 57.352 58.200 0.061 0.000 0.850 164 S CB 2.515 65.748 63.200 0.056 0.000 1.151 164 S HN 0.246 nan 8.310 nan 0.000 0.491 165 Q N 0.838 120.651 119.800 0.021 0.000 2.084 165 Q HA -0.212 4.131 4.340 0.005 0.000 0.202 165 Q C 1.787 177.795 176.000 0.013 0.000 0.978 165 Q CA 2.206 58.016 55.803 0.012 0.000 0.844 165 Q CB -0.374 28.369 28.738 0.008 0.000 0.898 165 Q HN 0.904 nan 8.270 nan 0.000 0.426 166 E N -0.166 120.044 120.200 0.017 0.000 2.150 166 E HA -0.211 4.142 4.350 0.005 0.000 0.193 166 E C 1.542 178.154 176.600 0.019 0.000 0.985 166 E CA 1.296 57.706 56.400 0.017 0.000 0.814 166 E CB -0.156 29.554 29.700 0.016 0.000 0.752 166 E HN 0.492 nan 8.360 nan 0.000 0.466 167 E N 0.818 121.035 120.200 0.028 0.000 2.208 167 E HA -0.072 4.281 4.350 0.005 0.000 0.193 167 E C 2.103 178.707 176.600 0.007 0.000 0.988 167 E CA 0.664 57.081 56.400 0.028 0.000 0.828 167 E CB -0.024 29.712 29.700 0.060 0.000 0.763 167 E HN 0.434 nan 8.360 nan 0.000 0.478 168 A N 1.566 124.386 122.820 0.000 0.000 1.858 168 A HA -0.166 4.158 4.320 0.005 0.000 0.216 168 A C 2.206 179.783 177.584 -0.012 0.000 1.190 168 A CA 1.031 53.058 52.037 -0.016 0.000 0.617 168 A CB -0.719 18.272 19.000 -0.015 0.000 0.827 168 A HN 0.124 nan 8.150 nan 0.000 0.443 169 L N -1.041 120.184 121.223 0.003 0.000 2.042 169 L HA -0.220 4.123 4.340 0.005 0.000 0.210 169 L C 2.837 179.717 176.870 0.017 0.000 1.076 169 L CA 1.877 56.725 54.840 0.014 0.000 0.749 169 L CB -0.601 41.470 42.059 0.021 0.000 0.893 169 L HN 0.464 nan 8.230 nan 0.000 0.432 170 R N 0.143 120.651 120.500 0.013 0.000 2.081 170 R HA -0.151 4.193 4.340 0.005 0.000 0.235 170 R C 2.252 178.553 176.300 0.003 0.000 1.131 170 R CA 1.568 57.676 56.100 0.013 0.000 0.960 170 R CB -0.197 30.110 30.300 0.012 0.000 0.856 170 R HN 0.166 nan 8.270 nan 0.000 0.436 171 V N 1.202 121.108 119.914 -0.013 0.000 2.343 171 V HA -0.275 3.848 4.120 0.005 0.000 0.247 171 V C 2.427 178.491 176.094 -0.050 0.000 1.051 171 V CA 1.906 64.184 62.300 -0.035 0.000 1.036 171 V CB -0.319 31.472 31.823 -0.053 0.000 0.654 171 V HN 0.399 nan 8.190 nan 0.000 0.451 172 M N -0.704 118.867 119.600 -0.049 0.000 2.159 172 M HA -0.195 4.288 4.480 0.005 0.000 0.263 172 M C 1.920 178.190 176.300 -0.051 0.000 1.063 172 M CA 1.731 56.976 55.300 -0.092 0.000 1.110 172 M CB -0.581 31.982 32.600 -0.062 0.000 1.374 172 M HN 0.341 nan 8.290 nan 0.000 0.411 173 D N 0.313 120.747 120.400 0.058 0.000 2.117 173 D HA -0.115 4.528 4.640 0.005 0.000 0.198 173 D C 1.969 178.316 176.300 0.079 0.000 0.982 173 D CA 1.342 55.424 54.000 0.136 0.000 0.828 173 D CB -0.175 40.677 40.800 0.087 0.000 0.967 173 D HN 0.404 nan 8.370 nan 0.000 0.464 174 M N 0.136 119.748 119.600 0.020 0.000 2.108 174 M HA -0.138 4.345 4.480 0.005 0.000 0.261 174 M C 2.357 178.649 176.300 -0.014 0.000 1.066 174 M CA 1.100 56.402 55.300 0.003 0.000 1.107 174 M CB -0.271 32.319 32.600 -0.016 0.000 1.356 174 M HN -0.003 nan 8.290 nan 0.000 0.406 175 L N -1.098 120.086 121.223 -0.065 0.000 2.046 175 L HA -0.237 4.106 4.340 0.005 0.000 0.208 175 L C 2.665 179.485 176.870 -0.084 0.000 1.077 175 L CA 1.048 55.822 54.840 -0.110 0.000 0.747 175 L CB -1.091 40.855 42.059 -0.189 0.000 0.896 175 L HN 0.382 nan 8.230 nan 0.000 0.432 176 H N -0.205 118.858 119.070 -0.012 0.000 2.387 176 H HA -0.112 4.448 4.556 0.007 0.000 0.299 176 H C 2.588 177.915 175.328 -0.002 0.000 1.090 176 H CA 1.783 57.828 56.048 -0.005 0.000 1.332 176 H CB -0.167 29.595 29.762 -0.000 0.000 1.386 176 H HN 0.418 nan 8.280 nan 0.000 0.516 177 S N 0.010 115.785 115.700 0.126 0.000 2.447 177 S HA -0.085 4.388 4.470 0.005 0.000 0.233 177 S C 2.157 176.784 174.600 0.044 0.000 1.006 177 S CA 0.715 58.956 58.200 0.069 0.000 0.957 177 S CB -0.268 62.961 63.200 0.048 0.000 0.773 177 S HN 0.262 nan 8.310 nan 0.000 0.507 178 M N 0.762 120.381 119.600 0.032 0.000 2.349 178 M HA 0.210 4.693 4.480 0.005 0.000 0.266 178 M C 1.923 178.239 176.300 0.026 0.000 1.076 178 M CA 1.303 56.614 55.300 0.018 0.000 1.126 178 M CB 0.007 32.606 32.600 -0.002 0.000 1.392 178 M HN 0.669 nan 8.290 nan 0.000 0.440 179 G N -0.879 107.943 108.800 0.037 0.000 4.314 179 G HA2 0.016 3.979 3.960 0.005 0.000 0.131 179 G HA3 0.016 3.979 3.960 0.005 0.000 0.131 179 G C -2.460 172.476 174.900 0.061 0.000 1.870 179 G CA -0.601 44.525 45.100 0.043 0.000 0.933 179 G HN 0.170 nan 8.290 nan 0.000 0.294 180 P HA 0.220 nan 4.420 nan 0.000 0.264 180 P C -0.573 176.843 177.300 0.193 0.000 1.183 180 P CA 0.448 63.583 63.100 0.059 0.000 0.763 180 P CB 1.049 32.739 31.700 -0.017 0.000 0.807 181 D N 0.657 121.164 120.400 0.177 0.000 2.347 181 D HA 0.011 4.654 4.640 0.005 0.000 0.213 181 D C 0.187 176.666 176.300 0.298 0.000 0.985 181 D CA 1.201 55.326 54.000 0.208 0.000 0.879 181 D CB 0.211 41.065 40.800 0.089 0.000 0.919 181 D HN 0.339 nan 8.370 nan 0.000 0.526 182 T N 0.431 115.119 114.554 0.224 0.000 2.840 182 T HA 0.477 4.830 4.350 0.005 0.000 0.287 182 T C -0.445 174.288 174.700 0.056 0.000 0.991 182 T CA -0.547 61.668 62.100 0.190 0.000 0.964 182 T CB 2.647 71.598 68.868 0.138 0.000 0.954 182 T HN -0.347 nan 8.240 nan 0.000 0.438 183 V N 3.841 123.747 119.914 -0.014 0.000 2.525 183 V HA 0.586 4.709 4.120 0.005 0.000 0.299 183 V C -0.556 175.510 176.094 -0.047 0.000 1.034 183 V CA -0.769 61.451 62.300 -0.133 0.000 0.863 183 V CB 1.881 33.487 31.823 -0.363 0.000 0.999 183 V HN 0.703 nan 8.190 nan 0.000 0.423 184 V N 6.019 125.914 119.914 -0.031 0.000 2.487 184 V HA 0.500 4.623 4.120 0.005 0.000 0.298 184 V C -0.192 175.843 176.094 -0.099 0.000 1.028 184 V CA -0.471 61.826 62.300 -0.006 0.000 0.860 184 V CB 2.154 34.043 31.823 0.109 0.000 0.991 184 V HN 0.723 nan 8.190 nan 0.000 0.427 185 I N 4.529 125.039 120.570 -0.100 0.000 2.301 185 I HA 0.145 4.318 4.170 0.005 0.000 0.292 185 I C 1.672 177.668 176.117 -0.202 0.000 1.046 185 I CA -0.015 61.202 61.300 -0.137 0.000 1.282 185 I CB 1.746 39.692 38.000 -0.091 0.000 1.409 185 I HN 0.858 nan 8.210 nan 0.000 0.484 186 T N 0.879 115.228 114.554 -0.341 0.000 3.072 186 T HA 0.032 4.385 4.350 0.005 0.000 0.266 186 T C 0.508 175.030 174.700 -0.296 0.000 1.127 186 T CA 0.369 62.129 62.100 -0.568 0.000 1.107 186 T CB -0.154 68.213 68.868 -0.834 0.000 0.910 186 T HN 0.646 nan 8.240 nan 0.000 0.513 187 S N -0.158 115.444 115.700 -0.163 0.000 2.606 187 S HA 0.558 5.031 4.470 0.005 0.000 0.290 187 S C -1.019 173.545 174.600 -0.060 0.000 1.103 187 S CA -0.506 57.644 58.200 -0.084 0.000 0.870 187 S CB 1.307 64.462 63.200 -0.075 0.000 1.077 187 S HN 1.054 nan 8.310 nan 0.000 0.448 188 S N 0.581 116.259 115.700 -0.036 0.000 2.567 188 S HA 0.595 5.068 4.470 0.005 0.000 0.270 188 S C -0.230 174.360 174.600 -0.016 0.000 1.152 188 S CA -0.401 57.782 58.200 -0.028 0.000 0.835 188 S CB 0.888 64.072 63.200 -0.027 0.000 1.115 188 S HN 0.699 nan 8.310 nan 0.000 0.459 189 D N 1.451 121.842 120.400 -0.016 0.000 2.085 189 D HA 0.155 4.798 4.640 0.005 0.000 0.199 189 D C 0.463 176.769 176.300 0.010 0.000 0.981 189 D CA 0.134 54.130 54.000 -0.006 0.000 0.834 189 D CB -0.712 40.082 40.800 -0.009 0.000 0.992 189 D HN 0.554 nan 8.370 nan 0.000 0.457 190 L N 0.480 121.707 121.223 0.007 0.000 4.556 190 L HA -0.179 4.164 4.340 0.005 0.000 0.574 190 L C -2.173 174.709 176.870 0.020 0.000 1.040 190 L CA -0.528 54.321 54.840 0.014 0.000 0.531 190 L CB -0.614 41.451 42.059 0.009 0.000 0.290 190 L HN 0.093 nan 8.230 nan 0.000 1.141 191 P HA 0.101 nan 4.420 nan 0.000 0.271 191 P C -0.873 176.425 177.300 -0.003 0.000 1.216 191 P CA -0.013 63.093 63.100 0.011 0.000 0.776 191 P CB 1.200 32.904 31.700 0.007 0.000 0.881 192 S N 3.121 118.813 115.700 -0.014 0.000 2.561 192 S HA 0.473 4.946 4.470 0.005 0.000 0.303 192 S C -1.953 172.576 174.600 -0.119 0.000 1.110 192 S CA -1.818 56.341 58.200 -0.068 0.000 1.034 192 S CB 0.820 63.978 63.200 -0.070 0.000 1.010 192 S HN 0.146 nan 8.310 nan 0.000 0.482 193 P HA -0.036 nan 4.420 nan 0.000 0.226 193 P C 0.511 177.699 177.300 -0.187 0.000 1.146 193 P CA 0.995 64.019 63.100 -0.126 0.000 0.773 193 P CB 0.105 31.740 31.700 -0.108 0.000 0.772 194 Q N -1.271 118.319 119.800 -0.349 0.000 2.280 194 Q HA 0.367 4.711 4.340 0.005 0.000 0.201 194 Q C 0.749 176.537 176.000 -0.355 0.000 0.890 194 Q CA 0.067 55.571 55.803 -0.498 0.000 0.947 194 Q CB 0.489 28.636 28.738 -0.986 0.000 1.081 194 Q HN 0.166 nan 8.270 nan 0.000 0.502 195 G N -0.279 108.433 108.800 -0.146 0.000 2.353 195 G HA2 -0.166 3.797 3.960 0.005 0.000 0.424 195 G HA3 -0.166 3.797 3.960 0.005 0.000 0.424 195 G C -0.158 174.829 174.900 0.146 0.000 1.320 195 G CA -0.189 44.952 45.100 0.069 0.000 0.995 195 G HN -0.086 nan 8.290 nan 0.000 0.580 196 S N -0.620 115.164 115.700 0.139 0.000 2.425 196 S HA -0.062 4.411 4.470 0.005 0.000 0.225 196 S C 1.581 176.255 174.600 0.124 0.000 1.024 196 S CA 1.554 59.817 58.200 0.105 0.000 0.951 196 S CB -0.373 62.861 63.200 0.057 0.000 0.796 196 S HN 1.176 nan 8.310 nan 0.000 0.498 197 N N 0.938 119.720 118.700 0.137 0.000 3.111 197 N HA 0.127 4.870 4.740 0.005 0.000 0.302 197 N C -1.357 174.082 175.510 -0.119 0.000 1.317 197 N CA -0.079 52.973 53.050 0.003 0.000 1.151 197 N CB -0.820 37.623 38.487 -0.072 0.000 1.456 197 N HN 0.321 nan 8.380 nan 0.000 0.547 198 Y N -0.011 120.284 120.300 -0.008 0.000 2.386 198 Y HA 0.366 4.919 4.550 0.005 0.000 0.334 198 Y C -0.420 175.474 175.900 -0.011 0.000 1.002 198 Y CA -1.498 56.599 58.100 -0.006 0.000 1.068 198 Y CB 1.427 39.884 38.460 -0.006 0.000 1.203 198 Y HN 0.111 nan 8.280 nan 0.000 0.443 199 L N 2.313 123.590 121.223 0.089 0.000 2.375 199 L HA 0.728 5.071 4.340 0.005 0.000 0.268 199 L C -0.891 176.025 176.870 0.077 0.000 1.058 199 L CA -0.783 54.087 54.840 0.051 0.000 0.803 199 L CB 0.691 42.754 42.059 0.006 0.000 1.212 199 L HN 0.307 nan 8.230 nan 0.000 0.451 200 I N 2.364 122.961 120.570 0.044 0.000 2.441 200 I HA 0.494 4.667 4.170 0.005 0.000 0.295 200 I C -0.367 175.763 176.117 0.022 0.000 0.994 200 I CA -0.571 60.754 61.300 0.041 0.000 1.144 200 I CB 1.869 39.885 38.000 0.027 0.000 1.314 200 I HN 0.418 nan 8.210 nan 0.000 0.445 201 V N 7.177 127.114 119.914 0.039 0.000 2.513 201 V HA 0.534 4.657 4.120 0.005 0.000 0.299 201 V C -0.094 176.022 176.094 0.038 0.000 1.035 201 V CA -0.578 61.745 62.300 0.040 0.000 0.889 201 V CB 2.422 34.313 31.823 0.113 0.000 0.988 201 V HN 0.444 nan 8.190 nan 0.000 0.440 202 L N 3.934 125.170 121.223 0.021 0.000 2.410 202 L HA 0.851 5.194 4.340 0.005 0.000 0.270 202 L C 0.239 177.130 176.870 0.035 0.000 0.983 202 L CA -0.398 54.456 54.840 0.023 0.000 0.822 202 L CB 2.251 44.312 42.059 0.003 0.000 1.285 202 L HN 0.764 nan 8.230 nan 0.000 0.409 203 G N 0.431 109.264 108.800 0.053 0.000 2.542 203 G HA2 0.578 4.541 3.960 0.005 0.000 0.311 203 G HA3 0.578 4.541 3.960 0.005 0.000 0.311 203 G C -1.486 173.461 174.900 0.078 0.000 1.298 203 G CA -0.406 44.737 45.100 0.072 0.000 0.973 203 G HN 0.388 nan 8.290 nan 0.000 0.487 204 S N 0.528 116.291 115.700 0.105 0.000 2.677 204 S HA 0.574 5.047 4.470 0.005 0.000 0.283 204 S C -1.003 173.748 174.600 0.253 0.000 1.159 204 S CA -0.633 57.675 58.200 0.180 0.000 1.001 204 S CB 1.636 64.983 63.200 0.245 0.000 1.032 204 S HN 0.735 nan 8.310 nan 0.000 0.487 205 Q N 3.856 123.756 119.800 0.167 0.000 2.304 205 Q HA 0.505 4.848 4.340 0.005 0.000 0.270 205 Q C -1.194 174.808 176.000 0.003 0.000 1.035 205 Q CA -0.685 55.197 55.803 0.132 0.000 0.781 205 Q CB 1.226 30.028 28.738 0.107 0.000 1.261 205 Q HN 0.699 nan 8.270 nan 0.000 0.444 206 R N 3.094 123.541 120.500 -0.089 0.000 2.460 206 R HA 0.607 4.950 4.340 0.005 0.000 0.303 206 R C -0.584 175.685 176.300 -0.052 0.000 0.968 206 R CA -0.542 55.465 56.100 -0.155 0.000 0.889 206 R CB 1.570 31.672 30.300 -0.331 0.000 1.123 206 R HN 0.694 nan 8.270 nan 0.000 0.455 207 R N 1.197 121.677 120.500 -0.035 0.000 2.692 207 R HA 0.385 4.728 4.340 0.005 0.000 0.269 207 R C -1.339 174.956 176.300 -0.009 0.000 1.030 207 R CA -1.076 55.020 56.100 -0.007 0.000 0.882 207 R CB 1.518 31.827 30.300 0.015 0.000 1.250 207 R HN 0.464 nan 8.270 nan 0.000 0.465 208 R N 1.729 122.228 120.500 -0.001 0.000 2.254 208 R HA 0.181 4.524 4.340 0.005 0.000 0.318 208 R C -0.672 175.631 176.300 0.004 0.000 1.031 208 R CA -0.504 55.595 56.100 -0.001 0.000 0.905 208 R CB 0.718 31.018 30.300 0.000 0.000 1.050 208 R HN 0.799 nan 8.270 nan 0.000 0.456 209 N N 4.360 123.061 118.700 0.002 0.000 2.476 209 N HA 0.289 5.032 4.740 0.005 0.000 0.275 209 N C -2.170 173.343 175.510 0.005 0.000 1.190 209 N CA -1.841 51.212 53.050 0.006 0.000 0.977 209 N CB 0.427 38.916 38.487 0.005 0.000 1.200 209 N HN 0.200 nan 8.380 nan 0.000 0.515 210 P HA -0.308 nan 4.420 nan 0.000 0.222 210 P C 1.067 178.368 177.300 0.003 0.000 1.159 210 P CA 3.107 66.210 63.100 0.005 0.000 0.920 210 P CB -0.207 31.496 31.700 0.005 0.000 0.793 211 A N -1.802 121.019 122.820 0.002 0.000 1.986 211 A HA 0.068 4.391 4.320 0.005 0.000 0.220 211 A C 1.907 179.491 177.584 0.001 0.000 1.171 211 A CA 2.143 54.181 52.037 0.001 0.000 0.640 211 A CB -1.355 17.645 19.000 0.001 0.000 0.811 211 A HN 0.370 nan 8.150 nan 0.000 0.451 212 G N -2.393 106.408 108.800 0.000 0.000 2.192 212 G HA2 -0.134 3.830 3.960 0.005 0.000 0.193 212 G HA3 -0.134 3.830 3.960 0.005 0.000 0.193 212 G C 0.201 175.099 174.900 -0.002 0.000 0.999 212 G CA 0.194 45.294 45.100 -0.000 0.000 0.659 212 G HN 0.769 nan 8.290 nan 0.000 0.503 213 S N 0.195 115.893 115.700 -0.003 0.000 2.523 213 S HA 0.508 4.981 4.470 0.005 0.000 0.275 213 S C 0.550 175.145 174.600 -0.008 0.000 1.281 213 S CA -0.363 57.834 58.200 -0.005 0.000 1.050 213 S CB 2.261 65.458 63.200 -0.005 0.000 0.937 213 S HN 0.597 nan 8.310 nan 0.000 0.492 214 V N 5.100 125.007 119.914 -0.013 0.000 2.372 214 V HA 0.250 4.373 4.120 0.005 0.000 0.261 214 V C 0.463 176.541 176.094 -0.026 0.000 1.055 214 V CA -0.281 62.006 62.300 -0.020 0.000 0.930 214 V CB -0.005 31.803 31.823 -0.025 0.000 1.031 214 V HN 0.738 nan 8.190 nan 0.000 0.479 215 V N 3.194 123.092 119.914 -0.026 0.000 3.177 215 V HA 0.765 4.888 4.120 0.005 0.000 0.319 215 V C -0.419 175.650 176.094 -0.042 0.000 1.125 215 V CA -1.038 61.246 62.300 -0.028 0.000 1.029 215 V CB 2.243 34.057 31.823 -0.014 0.000 1.119 215 V HN 0.749 nan 8.190 nan 0.000 0.452 216 M N 1.520 121.099 119.600 -0.036 0.000 2.267 216 M HA 0.543 5.026 4.480 0.005 0.000 0.289 216 M C -1.083 175.212 176.300 -0.009 0.000 1.043 216 M CA -0.314 54.961 55.300 -0.042 0.000 0.928 216 M CB 1.928 34.487 32.600 -0.067 0.000 1.613 216 M HN 1.048 nan 8.290 nan 0.000 0.450 217 E N 4.085 124.290 120.200 0.009 0.000 2.191 217 E HA 0.495 4.848 4.350 0.005 0.000 0.278 217 E C -1.301 175.323 176.600 0.040 0.000 0.972 217 E CA -0.494 55.920 56.400 0.023 0.000 0.804 217 E CB 1.436 31.154 29.700 0.030 0.000 1.110 217 E HN 0.676 nan 8.360 nan 0.000 0.394 218 R N 3.620 124.140 120.500 0.034 0.000 2.561 218 R HA 0.421 4.764 4.340 0.005 0.000 0.297 218 R C -0.882 175.436 176.300 0.031 0.000 0.969 218 R CA -0.692 55.432 56.100 0.041 0.000 0.879 218 R CB 1.095 31.416 30.300 0.036 0.000 1.178 218 R HN 0.509 nan 8.270 nan 0.000 0.445 219 I N -1.662 118.930 120.570 0.036 0.000 3.042 219 I HA 0.657 4.830 4.170 0.005 0.000 0.310 219 I C -0.838 175.296 176.117 0.028 0.000 1.117 219 I CA -0.925 60.391 61.300 0.026 0.000 1.003 219 I CB 2.042 40.059 38.000 0.027 0.000 1.228 219 I HN 0.473 nan 8.210 nan 0.000 0.443 220 R N 3.896 124.407 120.500 0.019 0.000 2.725 220 R HA 0.811 5.155 4.340 0.005 0.000 0.277 220 R C -1.998 174.312 176.300 0.018 0.000 0.987 220 R CA -0.828 55.284 56.100 0.019 0.000 0.901 220 R CB 1.955 32.260 30.300 0.008 0.000 1.207 220 R HN 0.916 nan 8.270 nan 0.000 0.463 221 M N 2.608 122.226 119.600 0.030 0.000 2.378 221 M HA 0.266 4.749 4.480 0.005 0.000 0.289 221 M C -1.767 174.564 176.300 0.052 0.000 1.136 221 M CA -0.754 54.566 55.300 0.033 0.000 0.917 221 M CB 2.668 35.294 32.600 0.045 0.000 1.669 221 M HN 0.500 nan 8.290 nan 0.000 0.461 222 D N 3.339 123.776 120.400 0.061 0.000 2.460 222 D HA 0.498 5.141 4.640 0.005 0.000 0.232 222 D C -0.958 175.495 176.300 0.255 0.000 1.079 222 D CA -0.153 53.925 54.000 0.129 0.000 0.864 222 D CB 0.915 41.728 40.800 0.021 0.000 1.048 222 D HN 0.243 nan 8.370 nan 0.000 0.523 223 I N 1.550 122.250 120.570 0.217 0.000 2.353 223 I HA 0.223 4.397 4.170 0.005 0.000 0.293 223 I C 0.810 176.902 176.117 -0.042 0.000 0.992 223 I CA -0.652 60.720 61.300 0.119 0.000 1.268 223 I CB 1.014 39.051 38.000 0.061 0.000 1.387 223 I HN 0.140 nan 8.210 nan 0.000 0.478 224 R N 5.428 125.768 120.500 -0.267 0.000 2.449 224 R HA 0.123 4.467 4.340 0.005 0.000 0.296 224 R C -0.103 175.989 176.300 -0.346 0.000 1.047 224 R CA -0.289 55.365 56.100 -0.744 0.000 1.018 224 R CB 0.372 30.362 30.300 -0.518 0.000 0.962 224 R HN 0.512 nan 8.270 nan 0.000 0.428 225 K N 2.897 123.088 120.400 -0.348 0.000 2.368 225 K HA 0.121 4.444 4.320 0.005 0.000 0.282 225 K C -0.737 175.802 176.600 -0.102 0.000 1.035 225 K CA -0.332 55.863 56.287 -0.154 0.000 0.973 225 K CB 1.079 33.503 32.500 -0.127 0.000 0.957 225 K HN 0.315 nan 8.250 nan 0.000 0.474 226 V N 2.993 122.898 119.914 -0.015 0.000 2.617 226 V HA 0.027 4.150 4.120 0.005 0.000 0.298 226 V C -0.246 175.849 176.094 0.002 0.000 1.048 226 V CA -0.522 61.796 62.300 0.030 0.000 0.964 226 V CB 1.671 33.589 31.823 0.158 0.000 1.004 226 V HN 0.760 nan 8.190 nan 0.000 0.466 227 D N 3.307 123.693 120.400 -0.024 0.000 2.517 227 D HA 0.574 5.217 4.640 0.005 0.000 0.220 227 D C -0.154 176.075 176.300 -0.119 0.000 1.158 227 D CA 0.635 54.596 54.000 -0.067 0.000 0.992 227 D CB 0.018 40.788 40.800 -0.050 0.000 1.058 227 D HN 0.913 nan 8.370 nan 0.000 0.516 228 A N 1.502 124.196 122.820 -0.210 0.000 2.517 228 A HA 0.435 4.758 4.320 0.005 0.000 0.296 228 A C -1.731 175.525 177.584 -0.547 0.000 0.983 228 A CA -0.795 51.005 52.037 -0.395 0.000 0.634 228 A CB 0.724 19.397 19.000 -0.544 0.000 1.341 228 A HN 0.128 nan 8.150 nan 0.000 0.438 229 V N 1.219 120.800 119.914 -0.555 0.000 2.417 229 V HA 0.660 4.784 4.120 0.005 0.000 0.291 229 V C -0.991 174.792 176.094 -0.518 0.000 1.024 229 V CA -0.175 61.872 62.300 -0.422 0.000 0.861 229 V CB 0.873 32.611 31.823 -0.142 0.000 0.985 229 V HN 0.645 nan 8.190 nan 0.000 0.436 230 F N 3.496 123.419 119.950 -0.045 0.000 2.470 230 F HA 0.750 5.280 4.527 0.006 0.000 0.329 230 F C 0.121 175.881 175.800 -0.067 0.000 1.072 230 F CA -0.890 57.090 58.000 -0.034 0.000 0.989 230 F CB 1.906 40.895 39.000 -0.017 0.000 1.193 230 F HN 0.146 nan 8.300 nan 0.000 0.481 231 V N 0.741 120.712 119.914 0.095 0.000 2.656 231 V HA 0.698 4.821 4.120 0.005 0.000 0.307 231 V C 0.400 176.508 176.094 0.023 0.000 1.051 231 V CA -0.198 62.050 62.300 -0.087 0.000 0.893 231 V CB 1.113 32.623 31.823 -0.522 0.000 0.999 231 V HN 1.001 nan 8.190 nan 0.000 0.426 232 G N 3.327 112.141 108.800 0.023 0.000 2.232 232 G HA2 -0.306 3.657 3.960 0.005 0.000 0.226 232 G HA3 -0.306 3.657 3.960 0.005 0.000 0.226 232 G C 0.996 175.955 174.900 0.098 0.000 0.996 232 G CA 0.978 46.125 45.100 0.080 0.000 0.626 232 G HN 1.058 nan 8.290 nan 0.000 0.509 233 T N -0.966 113.644 114.554 0.094 0.000 2.915 233 T HA 0.228 4.581 4.350 0.005 0.000 0.269 233 T C 2.411 177.193 174.700 0.137 0.000 1.071 233 T CA 1.806 63.961 62.100 0.091 0.000 1.132 233 T CB -0.429 68.476 68.868 0.062 0.000 0.878 233 T HN 1.206 nan 8.240 nan 0.000 0.479 234 G N 1.962 110.829 108.800 0.113 0.000 2.402 234 G HA2 -0.173 3.790 3.960 0.005 0.000 0.216 234 G HA3 -0.173 3.790 3.960 0.005 0.000 0.216 234 G C 1.709 176.695 174.900 0.143 0.000 1.162 234 G CA 0.441 45.605 45.100 0.106 0.000 0.777 234 G HN 0.484 nan 8.290 nan 0.000 0.539 235 N N 0.428 119.203 118.700 0.124 0.000 2.166 235 N HA -0.084 4.659 4.740 0.005 0.000 0.186 235 N C 2.049 177.634 175.510 0.125 0.000 1.019 235 N CA 0.853 53.975 53.050 0.120 0.000 0.856 235 N CB -0.367 38.185 38.487 0.108 0.000 0.993 235 N HN 0.263 nan 8.380 nan 0.000 0.426 236 L N 0.439 121.739 121.223 0.129 0.000 2.056 236 L HA 0.005 4.348 4.340 0.005 0.000 0.207 236 L C 2.070 179.012 176.870 0.119 0.000 1.078 236 L CA 1.184 56.086 54.840 0.103 0.000 0.749 236 L CB -0.851 41.259 42.059 0.086 0.000 0.901 236 L HN 0.036 nan 8.230 nan 0.000 0.433 237 F N 0.013 119.980 119.950 0.029 0.000 2.069 237 F HA -0.248 4.282 4.527 0.005 0.000 0.298 237 F C 2.330 178.147 175.800 0.028 0.000 1.113 237 F CA 1.807 59.827 58.000 0.034 0.000 1.214 237 F CB -0.288 38.728 39.000 0.028 0.000 0.978 237 F HN 0.160 nan 8.300 nan 0.000 0.474 238 A N 0.423 123.474 122.820 0.384 0.000 1.877 238 A HA -0.149 4.174 4.320 0.005 0.000 0.216 238 A C 2.360 179.990 177.584 0.076 0.000 1.186 238 A CA 1.866 54.046 52.037 0.237 0.000 0.620 238 A CB -1.607 17.480 19.000 0.145 0.000 0.822 238 A HN 0.531 nan 8.150 nan 0.000 0.443 239 A N -0.900 121.935 122.820 0.024 0.000 1.883 239 A HA -0.176 4.147 4.320 0.005 0.000 0.217 239 A C 2.127 179.592 177.584 -0.198 0.000 1.186 239 A CA 2.194 54.172 52.037 -0.098 0.000 0.624 239 A CB -0.481 18.476 19.000 -0.071 0.000 0.822 239 A HN 0.436 nan 8.150 nan 0.000 0.444 240 M N -1.225 118.300 119.600 -0.125 0.000 2.394 240 M HA 0.032 4.515 4.480 0.005 0.000 0.264 240 M C 2.003 178.263 176.300 -0.066 0.000 1.073 240 M CA 0.751 55.967 55.300 -0.139 0.000 1.111 240 M CB -1.226 31.388 32.600 0.022 0.000 1.401 240 M HN 0.445 nan 8.290 nan 0.000 0.448 241 L N 0.602 121.799 121.223 -0.043 0.000 2.027 241 L HA -0.097 4.246 4.340 0.005 0.000 0.206 241 L C 2.238 179.116 176.870 0.014 0.000 1.074 241 L CA 1.443 56.308 54.840 0.042 0.000 0.745 241 L CB -0.909 41.235 42.059 0.142 0.000 0.898 241 L HN 0.249 nan 8.230 nan 0.000 0.433 242 L N -0.564 120.599 121.223 -0.100 0.000 1.970 242 L HA -0.231 4.112 4.340 0.005 0.000 0.212 242 L C 2.497 179.148 176.870 -0.365 0.000 1.071 242 L CA 1.969 56.671 54.840 -0.230 0.000 0.751 242 L CB -0.585 41.238 42.059 -0.394 0.000 0.889 242 L HN 0.326 nan 8.230 nan 0.000 0.432 243 A N -0.743 121.731 122.820 -0.577 0.000 1.908 243 A HA -0.264 4.059 4.320 0.005 0.000 0.218 243 A C 1.851 179.227 177.584 -0.347 0.000 1.181 243 A CA 1.967 53.592 52.037 -0.686 0.000 0.627 243 A CB -1.273 17.152 19.000 -0.958 0.000 0.818 243 A HN 0.751 nan 8.150 nan 0.000 0.445 244 W N -0.006 121.308 121.300 0.024 0.000 2.658 244 W HA 0.004 4.665 4.660 0.001 0.000 0.263 244 W C 2.498 179.105 176.519 0.146 0.000 1.274 244 W CA 1.002 58.410 57.345 0.105 0.000 1.343 244 W CB -0.063 29.456 29.460 0.099 0.000 1.106 244 W HN 0.466 nan 8.180 nan 0.000 0.615 245 T N -3.962 110.774 114.554 0.303 0.000 3.067 245 T HA -0.143 4.210 4.350 0.005 0.000 0.261 245 T C 1.374 176.224 174.700 0.251 0.000 1.110 245 T CA 1.296 63.557 62.100 0.268 0.000 1.113 245 T CB -0.455 68.546 68.868 0.222 0.000 0.917 245 T HN 0.201 nan 8.240 nan 0.000 0.499 246 H N 1.309 120.469 119.070 0.150 0.000 2.395 246 H HA 0.233 4.796 4.556 0.011 0.000 0.299 246 H C 2.273 177.662 175.328 0.102 0.000 1.070 246 H CA 1.540 57.700 56.048 0.186 0.000 1.356 246 H CB 0.013 29.899 29.762 0.208 0.000 1.401 246 H HN 0.373 nan 8.280 nan 0.000 0.524 247 K N -0.897 119.527 120.400 0.040 0.000 2.186 247 K HA -0.030 4.293 4.320 0.005 0.000 0.202 247 K C -0.161 176.228 176.600 -0.352 0.000 1.052 247 K CA 0.588 56.756 56.287 -0.198 0.000 0.965 247 K CB 0.400 32.779 32.500 -0.203 0.000 0.746 247 K HN 0.417 nan 8.250 nan 0.000 0.457 248 H N 0.440 119.609 119.070 0.165 0.000 2.336 248 H HA 0.168 4.724 4.556 0.001 0.000 0.230 248 H C -2.156 173.233 175.328 0.101 0.000 1.426 248 H CA -1.961 54.156 56.048 0.116 0.000 1.359 248 H CB 1.254 31.089 29.762 0.122 0.000 1.555 248 H HN 0.210 nan 8.280 nan 0.000 0.512 249 P HA -0.113 nan 4.420 nan 0.000 0.220 249 P C 0.483 177.847 177.300 0.107 0.000 1.148 249 P CA 0.931 64.100 63.100 0.115 0.000 0.803 249 P CB 0.604 32.341 31.700 0.062 0.000 0.782 250 N N 0.189 118.948 118.700 0.098 0.000 2.458 250 N HA 0.070 4.813 4.740 0.005 0.000 0.274 250 N C -0.113 175.442 175.510 0.075 0.000 1.242 250 N CA 0.068 53.162 53.050 0.074 0.000 0.904 250 N CB -0.133 38.386 38.487 0.052 0.000 1.206 250 N HN 0.101 nan 8.380 nan 0.000 0.510 251 N N 1.436 120.195 118.700 0.099 0.000 2.839 251 N HA 0.049 4.792 4.740 0.005 0.000 0.230 251 N C 0.408 175.961 175.510 0.072 0.000 1.388 251 N CA -0.307 52.784 53.050 0.069 0.000 0.747 251 N CB 0.491 39.008 38.487 0.049 0.000 1.411 251 N HN -0.045 nan 8.380 nan 0.000 0.556 252 L N 2.934 124.197 121.223 0.067 0.000 2.083 252 L HA 0.018 4.361 4.340 0.005 0.000 0.209 252 L C 2.237 179.130 176.870 0.038 0.000 1.083 252 L CA 1.929 56.813 54.840 0.073 0.000 0.752 252 L CB -0.354 41.751 42.059 0.076 0.000 0.899 252 L HN 0.530 nan 8.230 nan 0.000 0.433 253 K N -1.118 119.287 120.400 0.007 0.000 2.001 253 K HA -0.189 4.135 4.320 0.005 0.000 0.214 253 K C 1.928 178.487 176.600 -0.070 0.000 1.050 253 K CA 2.308 58.580 56.287 -0.025 0.000 0.934 253 K CB -0.307 32.172 32.500 -0.035 0.000 0.718 253 K HN 0.230 nan 8.250 nan 0.000 0.443 254 V N 1.158 121.001 119.914 -0.119 0.000 2.407 254 V HA -0.250 3.873 4.120 0.005 0.000 0.248 254 V C 2.410 178.379 176.094 -0.208 0.000 1.055 254 V CA 1.944 64.100 62.300 -0.241 0.000 1.049 254 V CB -0.661 30.896 31.823 -0.442 0.000 0.662 254 V HN 0.551 nan 8.190 nan 0.000 0.455 255 A N -1.071 121.728 122.820 -0.036 0.000 1.877 255 A HA -0.263 4.060 4.320 0.005 0.000 0.216 255 A C 2.370 179.962 177.584 0.014 0.000 1.186 255 A CA 2.289 54.401 52.037 0.126 0.000 0.620 255 A CB -1.125 18.012 19.000 0.228 0.000 0.822 255 A HN 0.585 nan 8.150 nan 0.000 0.443 256 C N -0.604 118.692 119.300 -0.007 0.000 2.453 256 C HA -0.069 4.395 4.460 0.005 0.000 0.277 256 C C 2.653 177.574 174.990 -0.114 0.000 1.262 256 C CA 1.068 60.063 59.018 -0.037 0.000 1.718 256 C CB -1.324 26.436 27.740 0.033 0.000 2.031 256 C HN 0.681 nan 8.230 nan 0.000 0.480 257 E N 0.745 120.868 120.200 -0.128 0.000 2.118 257 E HA -0.237 4.117 4.350 0.005 0.000 0.195 257 E C 2.129 178.588 176.600 -0.235 0.000 0.992 257 E CA 1.175 57.479 56.400 -0.160 0.000 0.804 257 E CB -0.174 29.431 29.700 -0.158 0.000 0.741 257 E HN 0.626 nan 8.360 nan 0.000 0.458 258 K N 0.088 120.280 120.400 -0.347 0.000 2.062 258 K HA -0.054 4.269 4.320 0.005 0.000 0.205 258 K C 2.327 178.673 176.600 -0.425 0.000 1.051 258 K CA 1.377 57.324 56.287 -0.567 0.000 0.941 258 K CB -0.028 31.778 32.500 -1.157 0.000 0.719 258 K HN 0.029 nan 8.250 nan 0.000 0.440 259 T N 1.004 115.390 114.554 -0.280 0.000 2.674 259 T HA -0.119 4.235 4.350 0.005 0.000 0.265 259 T C 1.970 176.500 174.700 -0.283 0.000 1.039 259 T CA 1.241 63.230 62.100 -0.183 0.000 1.150 259 T CB -0.186 68.472 68.868 -0.348 0.000 0.864 259 T HN -0.065 nan 8.240 nan 0.000 0.427 260 V N 1.320 121.066 119.914 -0.279 0.000 2.427 260 V HA -0.138 3.985 4.120 0.005 0.000 0.248 260 V C 2.695 178.714 176.094 -0.124 0.000 1.051 260 V CA 1.626 63.829 62.300 -0.161 0.000 1.048 260 V CB -0.635 31.151 31.823 -0.062 0.000 0.666 260 V HN 0.428 nan 8.190 nan 0.000 0.456 261 S N -0.554 115.048 115.700 -0.164 0.000 2.402 261 S HA -0.181 4.292 4.470 0.005 0.000 0.229 261 S C 2.079 176.584 174.600 -0.159 0.000 1.021 261 S CA 1.849 59.924 58.200 -0.208 0.000 0.974 261 S CB -0.278 62.809 63.200 -0.188 0.000 0.800 261 S HN 0.686 nan 8.310 nan 0.000 0.484 262 T N 2.909 117.447 114.554 -0.026 0.000 2.737 262 T HA 0.050 4.403 4.350 0.005 0.000 0.265 262 T C 1.748 176.468 174.700 0.034 0.000 1.038 262 T CA 0.687 62.846 62.100 0.098 0.000 1.144 262 T CB -0.274 68.677 68.868 0.138 0.000 0.866 262 T HN 0.165 nan 8.240 nan 0.000 0.434 263 L N 0.771 121.981 121.223 -0.022 0.000 2.043 263 L HA -0.179 4.164 4.340 0.005 0.000 0.212 263 L C 2.398 179.223 176.870 -0.075 0.000 1.075 263 L CA 2.126 56.942 54.840 -0.040 0.000 0.752 263 L CB -1.299 40.753 42.059 -0.012 0.000 0.891 263 L HN 0.434 nan 8.230 nan 0.000 0.432 264 H N -0.496 118.466 119.070 -0.180 0.000 2.265 264 H HA -0.201 4.358 4.556 0.006 0.000 0.295 264 H C 2.414 177.636 175.328 -0.177 0.000 1.084 264 H CA 2.271 58.185 56.048 -0.223 0.000 1.261 264 H CB -0.024 29.541 29.762 -0.329 0.000 1.360 264 H HN 0.313 nan 8.280 nan 0.000 0.487 265 H N -0.638 118.409 119.070 -0.038 0.000 2.289 265 H HA -0.136 4.423 4.556 0.005 0.000 0.296 265 H C 2.698 177.946 175.328 -0.134 0.000 1.091 265 H CA 1.646 57.644 56.048 -0.084 0.000 1.274 265 H CB -0.728 29.037 29.762 0.006 0.000 1.364 265 H HN 0.278 nan 8.280 nan 0.000 0.490 266 V N 1.420 121.344 119.914 0.018 0.000 2.287 266 V HA -0.241 3.883 4.120 0.005 0.000 0.248 266 V C 2.940 178.937 176.094 -0.162 0.000 1.053 266 V CA 1.539 63.803 62.300 -0.059 0.000 1.027 266 V CB -0.743 31.042 31.823 -0.064 0.000 0.646 266 V HN 0.253 nan 8.190 nan 0.000 0.447 267 L N -0.753 120.309 121.223 -0.268 0.000 2.083 267 L HA -0.219 4.124 4.340 0.005 0.000 0.209 267 L C 2.654 179.360 176.870 -0.273 0.000 1.083 267 L CA 1.407 56.000 54.840 -0.411 0.000 0.752 267 L CB -0.536 41.208 42.059 -0.526 0.000 0.899 267 L HN 0.359 nan 8.230 nan 0.000 0.433 268 Q N 0.421 120.046 119.800 -0.292 0.000 1.993 268 Q HA -0.230 4.113 4.340 0.005 0.000 0.202 268 Q C 2.263 178.206 176.000 -0.095 0.000 0.984 268 Q CA 1.762 57.433 55.803 -0.219 0.000 0.837 268 Q CB -0.269 28.297 28.738 -0.287 0.000 0.902 268 Q HN 0.213 nan 8.270 nan 0.000 0.423 269 R N -0.984 119.473 120.500 -0.072 0.000 2.139 269 R HA -0.131 4.212 4.340 0.005 0.000 0.243 269 R C 1.720 178.012 176.300 -0.013 0.000 1.145 269 R CA 1.790 57.872 56.100 -0.030 0.000 0.976 269 R CB -0.213 30.075 30.300 -0.021 0.000 0.866 269 R HN 0.285 nan 8.270 nan 0.000 0.449 270 T N 0.556 115.094 114.554 -0.025 0.000 2.942 270 T HA 0.016 4.369 4.350 0.005 0.000 0.265 270 T C 1.706 176.467 174.700 0.102 0.000 1.062 270 T CA 1.094 63.215 62.100 0.034 0.000 1.139 270 T CB 0.018 68.895 68.868 0.014 0.000 0.883 270 T HN 0.211 nan 8.240 nan 0.000 0.468 271 I N 1.029 121.656 120.570 0.095 0.000 2.439 271 I HA -0.123 4.050 4.170 0.005 0.000 0.251 271 I C 2.682 178.838 176.117 0.064 0.000 1.139 271 I CA 0.732 62.107 61.300 0.124 0.000 1.438 271 I CB -0.280 37.794 38.000 0.123 0.000 1.085 271 I HN 0.134 nan 8.210 nan 0.000 0.427 272 Q N 0.299 120.120 119.800 0.036 0.000 2.016 272 Q HA -0.155 4.188 4.340 0.005 0.000 0.200 272 Q C 2.390 178.408 176.000 0.031 0.000 0.978 272 Q CA 1.560 57.378 55.803 0.026 0.000 0.833 272 Q CB -1.012 27.735 28.738 0.014 0.000 0.895 272 Q HN 0.494 nan 8.270 nan 0.000 0.427 273 C N 0.705 120.026 119.300 0.034 0.000 2.485 273 C HA 0.118 4.581 4.460 0.005 0.000 0.283 273 C C 2.436 177.454 174.990 0.046 0.000 1.478 273 C CA 0.359 59.400 59.018 0.037 0.000 1.741 273 C CB -1.381 26.382 27.740 0.038 0.000 1.675 273 C HN 0.528 nan 8.230 nan 0.000 0.573 274 A N 0.404 123.256 122.820 0.053 0.000 1.942 274 A HA 0.014 4.337 4.320 0.005 0.000 0.209 274 A C 2.175 179.779 177.584 0.033 0.000 1.214 274 A CA 0.628 52.696 52.037 0.052 0.000 0.686 274 A CB -0.265 18.776 19.000 0.069 0.000 0.871 274 A HN 0.538 nan 8.150 nan 0.000 0.460 275 K N 0.207 120.625 120.400 0.030 0.000 2.057 275 K HA -0.046 4.277 4.320 0.005 0.000 0.207 275 K C 2.238 178.849 176.600 0.018 0.000 1.049 275 K CA 1.095 57.393 56.287 0.019 0.000 0.931 275 K CB -0.292 32.218 32.500 0.018 0.000 0.714 275 K HN 0.406 nan 8.250 nan 0.000 0.440 276 A N 1.486 124.318 122.820 0.021 0.000 1.940 276 A HA -0.239 4.085 4.320 0.005 0.000 0.219 276 A C 1.946 179.541 177.584 0.019 0.000 1.176 276 A CA 1.480 53.529 52.037 0.019 0.000 0.631 276 A CB -0.383 18.629 19.000 0.020 0.000 0.814 276 A HN 0.345 nan 8.150 nan 0.000 0.446 277 Q N -1.320 118.494 119.800 0.023 0.000 2.331 277 Q HA 0.184 4.527 4.340 0.005 0.000 0.203 277 Q C 2.181 178.193 176.000 0.019 0.000 0.944 277 Q CA 0.818 56.635 55.803 0.024 0.000 0.892 277 Q CB -0.096 28.661 28.738 0.032 0.000 0.983 277 Q HN 0.686 nan 8.270 nan 0.000 0.482 278 A N 0.430 123.259 122.820 0.016 0.000 1.887 278 A HA 0.469 4.792 4.320 0.005 0.000 0.210 278 A C 0.970 178.559 177.584 0.008 0.000 1.221 278 A CA 1.141 53.184 52.037 0.010 0.000 0.635 278 A CB 0.196 19.199 19.000 0.005 0.000 0.881 278 A HN 0.355 nan 8.150 nan 0.000 0.456 284 P HA 0.087 nan 4.420 nan 0.000 0.271 284 P C -0.388 176.886 177.300 -0.043 0.000 1.216 284 P CA -0.241 62.843 63.100 -0.026 0.000 0.771 284 P CB 0.856 32.540 31.700 -0.027 0.000 0.864 285 S N 3.343 119.024 115.700 -0.031 0.000 2.661 285 S HA 0.307 4.780 4.470 0.005 0.000 0.265 285 S C -1.659 172.876 174.600 -0.108 0.000 1.225 285 S CA -1.024 57.141 58.200 -0.058 0.000 0.986 285 S CB 0.099 63.285 63.200 -0.023 0.000 1.008 285 S HN 0.176 nan 8.310 nan 0.000 0.565 286 P HA -0.139 nan 4.420 nan 0.000 0.216 286 P C 1.695 178.838 177.300 -0.262 0.000 1.150 286 P CA 1.259 64.127 63.100 -0.386 0.000 0.843 286 P CB -0.059 31.092 31.700 -0.916 0.000 0.787 287 M N -0.333 119.196 119.600 -0.117 0.000 2.159 287 M HA -0.237 4.246 4.480 0.005 0.000 0.263 287 M C 1.786 178.174 176.300 0.148 0.000 1.063 287 M CA 1.803 57.229 55.300 0.211 0.000 1.110 287 M CB -0.336 32.437 32.600 0.288 0.000 1.374 287 M HN -0.039 nan 8.290 nan 0.000 0.411 288 Q N -0.367 119.483 119.800 0.083 0.000 2.389 288 Q HA -0.018 4.325 4.340 0.005 0.000 0.204 288 Q C 1.387 177.449 176.000 0.103 0.000 0.944 288 Q CA 0.741 56.594 55.803 0.084 0.000 0.908 288 Q CB -0.117 28.653 28.738 0.052 0.000 1.002 288 Q HN 0.522 nan 8.270 nan 0.000 0.493 289 L N 1.319 122.599 121.223 0.095 0.000 2.653 289 L HA 0.154 4.498 4.340 0.005 0.000 0.231 289 L C 0.378 177.404 176.870 0.261 0.000 1.153 289 L CA -0.218 54.715 54.840 0.155 0.000 0.933 289 L CB 0.207 42.263 42.059 -0.005 0.000 1.175 289 L HN 0.042 nan 8.230 nan 0.000 0.473 290 E N 1.521 121.866 120.200 0.241 0.000 2.384 290 E HA 0.130 4.483 4.350 0.005 0.000 0.266 290 E C -0.014 176.745 176.600 0.264 0.000 1.012 290 E CA -0.050 56.535 56.400 0.310 0.000 0.901 290 E CB 1.141 31.043 29.700 0.336 0.000 0.967 290 E HN 0.208 nan 8.360 nan 0.000 0.435 291 L N 3.796 125.168 121.223 0.248 0.000 2.540 291 L HA -0.052 4.291 4.340 0.005 0.000 0.276 291 L C 1.194 178.022 176.870 -0.070 0.000 1.212 291 L CA 0.233 55.115 54.840 0.070 0.000 0.893 291 L CB 0.121 42.194 42.059 0.023 0.000 1.138 291 L HN 0.110 nan 8.230 nan 0.000 0.491 292 R N 3.824 124.276 120.500 -0.079 0.000 3.710 292 R HA 0.030 4.373 4.340 0.005 0.000 0.201 292 R C 0.662 176.836 176.300 -0.210 0.000 1.641 292 R CA -0.202 55.830 56.100 -0.114 0.000 1.390 292 R CB -0.138 30.137 30.300 -0.042 0.000 1.341 292 R HN 0.667 nan 8.270 nan 0.000 0.728 293 M N 1.768 121.076 119.600 -0.487 0.000 2.062 293 M HA -0.183 4.300 4.480 0.005 0.000 0.259 293 M C 2.044 178.250 176.300 -0.157 0.000 1.076 293 M CA 1.769 56.823 55.300 -0.410 0.000 1.122 293 M CB -0.416 31.675 32.600 -0.848 0.000 1.312 293 M HN 0.269 nan 8.290 nan 0.000 0.412 294 V N -1.148 118.585 119.914 -0.302 0.000 2.469 294 V HA -0.269 3.855 4.120 0.005 0.000 0.251 294 V C 1.718 177.813 176.094 0.002 0.000 1.064 294 V CA 1.948 64.111 62.300 -0.230 0.000 1.066 294 V CB -1.536 30.105 31.823 -0.302 0.000 0.667 294 V HN 0.578 nan 8.190 nan 0.000 0.461 295 Q N 1.053 120.836 119.800 -0.028 0.000 2.435 295 Q HA 0.120 4.463 4.340 0.005 0.000 0.207 295 Q C 1.979 177.998 176.000 0.031 0.000 0.956 295 Q CA 1.197 57.004 55.803 0.006 0.000 0.917 295 Q CB -0.172 28.559 28.738 -0.011 0.000 0.997 295 Q HN 0.704 nan 8.270 nan 0.000 0.497 296 S N -0.069 115.662 115.700 0.051 0.000 2.582 296 S HA 0.115 4.588 4.470 0.005 0.000 0.234 296 S C 1.115 175.766 174.600 0.085 0.000 0.961 296 S CA -0.357 57.874 58.200 0.052 0.000 0.953 296 S CB 0.185 63.407 63.200 0.036 0.000 0.800 296 S HN 0.258 nan 8.310 nan 0.000 0.471 297 K N 2.342 122.826 120.400 0.139 0.000 2.015 297 K HA -0.201 4.123 4.320 0.005 0.000 0.220 297 K C 1.994 178.621 176.600 0.045 0.000 1.055 297 K CA 1.354 57.715 56.287 0.123 0.000 0.951 297 K CB -0.103 32.500 32.500 0.173 0.000 0.725 297 K HN 0.184 nan 8.250 nan 0.000 0.449 298 R N 0.945 121.466 120.500 0.034 0.000 2.112 298 R HA -0.166 4.178 4.340 0.005 0.000 0.242 298 R C 1.929 178.228 176.300 -0.002 0.000 1.137 298 R CA 1.781 57.886 56.100 0.009 0.000 0.944 298 R CB -1.101 29.194 30.300 -0.008 0.000 0.857 298 R HN 0.476 nan 8.270 nan 0.000 0.435 299 D N 0.428 120.813 120.400 -0.024 0.000 2.218 299 D HA -0.105 4.539 4.640 0.005 0.000 0.204 299 D C 2.035 178.377 176.300 0.070 0.000 0.976 299 D CA 0.883 54.857 54.000 -0.044 0.000 0.853 299 D CB -0.132 40.624 40.800 -0.073 0.000 0.939 299 D HN 0.274 nan 8.370 nan 0.000 0.481 300 I N 1.104 121.721 120.570 0.079 0.000 2.286 300 I HA -0.189 3.984 4.170 0.005 0.000 0.245 300 I C 2.266 178.490 176.117 0.178 0.000 1.104 300 I CA 0.864 62.235 61.300 0.118 0.000 1.397 300 I CB -0.069 37.942 38.000 0.017 0.000 1.072 300 I HN -0.065 nan 8.210 nan 0.000 0.417 301 E N 0.147 120.409 120.200 0.104 0.000 2.051 301 E HA -0.219 4.135 4.350 0.005 0.000 0.192 301 E C 0.386 177.117 176.600 0.219 0.000 0.991 301 E CA 1.151 57.626 56.400 0.125 0.000 0.799 301 E CB -0.014 29.719 29.700 0.055 0.000 0.748 301 E HN 0.271 nan 8.360 nan 0.000 0.449 302 D N 0.251 120.735 120.400 0.139 0.000 2.429 302 D HA 0.127 4.770 4.640 0.005 0.000 0.255 302 D C -2.705 173.612 176.300 0.029 0.000 1.257 302 D CA -2.067 51.991 54.000 0.097 0.000 0.890 302 D CB 0.890 41.724 40.800 0.056 0.000 1.267 302 D HN -0.162 nan 8.370 nan 0.000 0.521 303 P HA 0.146 nan 4.420 nan 0.000 0.276 303 P C -0.251 177.066 177.300 0.029 0.000 1.235 303 P CA -0.291 62.838 63.100 0.050 0.000 0.772 303 P CB 1.093 32.851 31.700 0.097 0.000 0.871 304 E N 4.014 124.278 120.200 0.107 0.000 2.257 304 E HA 0.125 4.478 4.350 0.005 0.000 0.278 304 E C 0.021 176.711 176.600 0.150 0.000 1.049 304 E CA -0.727 55.734 56.400 0.101 0.000 0.876 304 E CB 0.336 30.082 29.700 0.078 0.000 1.035 304 E HN 0.281 nan 8.360 nan 0.000 0.419 305 I N 6.276 126.841 120.570 -0.008 0.000 2.587 305 I HA -0.090 4.084 4.170 0.005 0.000 0.284 305 I C 1.185 177.259 176.117 -0.072 0.000 1.134 305 I CA 0.348 61.602 61.300 -0.076 0.000 1.410 305 I CB 0.371 38.302 38.000 -0.116 0.000 1.392 305 I HN 0.499 nan 8.210 nan 0.000 0.545 306 V N 4.580 124.408 119.914 -0.144 0.000 3.432 306 V HA 0.345 4.468 4.120 0.005 0.000 0.298 306 V C 0.219 176.185 176.094 -0.214 0.000 1.464 306 V CA -0.156 62.034 62.300 -0.184 0.000 1.046 306 V CB 0.765 32.407 31.823 -0.301 0.000 0.887 306 V HN 0.467 nan 8.190 nan 0.000 0.441 307 V N 1.331 121.132 119.914 -0.188 0.000 2.532 307 V HA 0.489 4.612 4.120 0.005 0.000 0.294 307 V C -0.710 175.323 176.094 -0.102 0.000 1.036 307 V CA -0.211 62.005 62.300 -0.141 0.000 0.876 307 V CB 1.653 33.387 31.823 -0.148 0.000 1.012 307 V HN 0.602 nan 8.190 nan 0.000 0.432 308 Q N 4.299 124.052 119.800 -0.078 0.000 2.259 308 Q HA 0.753 5.096 4.340 0.005 0.000 0.249 308 Q C 0.069 176.039 176.000 -0.051 0.000 0.914 308 Q CA -0.016 55.746 55.803 -0.068 0.000 0.904 308 Q CB 1.714 30.417 28.738 -0.059 0.000 1.213 308 Q HN 1.021 nan 8.270 nan 0.000 0.428 309 A N 2.170 124.962 122.820 -0.047 0.000 2.316 309 A HA 0.456 4.779 4.320 0.005 0.000 0.284 309 A C -0.197 177.372 177.584 -0.025 0.000 1.115 309 A CA -0.320 51.700 52.037 -0.028 0.000 0.812 309 A CB 0.698 19.686 19.000 -0.020 0.000 1.064 309 A HN 0.778 nan 8.150 nan 0.000 0.489 310 T N -0.344 114.200 114.554 -0.018 0.000 2.837 310 T HA 0.527 4.880 4.350 0.005 0.000 0.285 310 T C -0.158 174.535 174.700 -0.011 0.000 0.984 310 T CA -0.636 61.453 62.100 -0.018 0.000 1.049 310 T CB 0.843 69.699 68.868 -0.020 0.000 0.947 310 T HN 0.452 nan 8.240 nan 0.000 0.472 311 V N 4.628 124.536 119.914 -0.011 0.000 2.614 311 V HA 0.373 4.496 4.120 0.005 0.000 0.291 311 V C 0.407 176.499 176.094 -0.002 0.000 1.049 311 V CA -0.378 61.919 62.300 -0.006 0.000 1.038 311 V CB 0.586 32.405 31.823 -0.008 0.000 0.980 311 V HN 0.801 nan 8.190 nan 0.000 0.481 312 L N 0.000 121.225 121.223 0.004 0.000 2.949 312 L HA 0.000 4.343 4.340 0.005 0.000 0.249 312 L CA 0.000 54.844 54.840 0.006 0.000 0.813 312 L CB 0.000 42.066 42.059 0.011 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502