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 2j9o_1_D DATA FIRST_RESID 2 DATA SEQUENCE PAPEAPTSTL PPERPLTNLQ QQIQQLVSRQ PNLTAGLYFF NLDSGASLNV DATA SEQUENCE GGDQVFPAAS TIKFPILVAF FKAVDEGRVT LQERLTMRPD LIAPEAGTLQ DATA SEQUENCE YQKPNSQYAA LEVAELMITI SDNTATNMII DRLGGAAELN QQFQEWGLEN DATA SEQUENCE TVINNPEPDM KGTNTTSPRD LATLMLKIGQ GEILSPRSRD RLLDIMRRTV DATA SEQUENCE TNTLLPAGLG KGATIAHKTG DIGIVVGDAG MVDMPNGQRY VAAMMVKRPY DATA SEQUENCE NDPRGSELIR QVSRMVYQAF EKLSP 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 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 A N 1.322 124.144 122.820 0.002 0.000 2.483 3 A HA 0.535 4.856 4.320 0.001 0.000 0.238 3 A C -1.840 175.745 177.584 0.002 0.000 1.070 3 A CA -0.435 51.604 52.037 0.002 0.000 0.770 3 A CB -1.090 17.912 19.000 0.002 0.000 1.008 3 A HN 0.424 nan 8.150 nan 0.000 0.497 4 P HA 0.190 nan 4.420 nan 0.000 0.271 4 P C -0.243 177.058 177.300 0.001 0.000 1.216 4 P CA -0.030 63.071 63.100 0.002 0.000 0.776 4 P CB 0.815 32.517 31.700 0.002 0.000 0.881 5 E N 0.135 120.336 120.200 0.001 0.000 2.498 5 E HA 0.381 4.731 4.350 0.001 0.000 0.203 5 E C 0.313 176.912 176.600 -0.000 0.000 1.013 5 E CA -0.042 56.358 56.400 0.001 0.000 0.927 5 E CB 0.816 30.517 29.700 0.001 0.000 1.012 5 E HN 0.597 nan 8.360 nan 0.000 0.482 6 A N 1.862 124.681 122.820 -0.000 0.000 2.604 6 A HA 0.572 4.892 4.320 0.001 0.000 0.295 6 A C -2.628 174.955 177.584 -0.001 0.000 1.067 6 A CA -1.171 50.866 52.037 -0.001 0.000 0.683 6 A CB 0.731 19.729 19.000 -0.003 0.000 1.281 6 A HN -0.088 nan 8.150 nan 0.000 0.407 7 P HA 0.387 nan 4.420 nan 0.000 0.271 7 P C 0.299 177.598 177.300 -0.002 0.000 1.218 7 P CA 0.162 63.261 63.100 -0.001 0.000 0.780 7 P CB 0.531 32.230 31.700 -0.001 0.000 0.901 8 T N -0.985 113.569 114.554 -0.001 0.000 2.828 8 T HA 0.271 4.622 4.350 0.001 0.000 0.290 8 T C 0.306 175.005 174.700 -0.002 0.000 1.019 8 T CA -0.595 61.504 62.100 -0.002 0.000 1.031 8 T CB 0.163 69.030 68.868 -0.002 0.000 1.001 8 T HN 0.293 nan 8.240 nan 0.000 0.531 9 S N 1.436 117.134 115.700 -0.004 0.000 2.480 9 S HA 0.563 5.034 4.470 0.001 0.000 0.286 9 S C 0.409 175.009 174.600 0.001 0.000 1.180 9 S CA -0.886 57.314 58.200 -0.001 0.000 1.075 9 S CB 0.970 64.168 63.200 -0.002 0.000 0.996 9 S HN 1.028 nan 8.310 nan 0.000 0.487 10 T N 0.956 115.514 114.554 0.007 0.000 2.867 10 T HA 0.594 4.945 4.350 0.001 0.000 0.282 10 T C -0.296 174.418 174.700 0.023 0.000 1.000 10 T CA -0.842 61.265 62.100 0.012 0.000 1.042 10 T CB 0.762 69.638 68.868 0.014 0.000 0.973 10 T HN 0.290 nan 8.240 nan 0.000 0.465 11 L N 5.086 126.326 121.223 0.028 0.000 2.367 11 L HA 0.410 4.750 4.340 0.001 0.000 0.275 11 L C -1.822 175.103 176.870 0.091 0.000 1.129 11 L CA -1.579 53.297 54.840 0.059 0.000 0.839 11 L CB 0.087 42.159 42.059 0.022 0.000 1.133 11 L HN 0.587 nan 8.230 nan 0.000 0.453 12 P HA 0.161 nan 4.420 nan 0.000 0.270 12 P C -2.633 174.740 177.300 0.121 0.000 1.223 12 P CA -1.068 62.084 63.100 0.088 0.000 0.785 12 P CB -0.564 31.169 31.700 0.056 0.000 0.923 13 P HA 0.066 nan 4.420 nan 0.000 0.264 13 P C 0.098 177.440 177.300 0.071 0.000 1.193 13 P CA 0.342 63.487 63.100 0.076 0.000 0.763 13 P CB 0.191 31.913 31.700 0.036 0.000 0.810 14 E N 3.102 123.376 120.200 0.123 0.000 2.414 14 E HA -0.030 4.321 4.350 0.001 0.000 0.263 14 E C 0.155 176.735 176.600 -0.034 0.000 1.000 14 E CA -0.272 56.166 56.400 0.064 0.000 0.914 14 E CB 0.367 30.187 29.700 0.200 0.000 0.948 14 E HN 0.305 nan 8.360 nan 0.000 0.444 15 R N 4.962 125.381 120.500 -0.136 0.000 2.513 15 R HA 0.367 4.707 4.340 0.001 0.000 0.283 15 R C -2.728 173.506 176.300 -0.111 0.000 1.535 15 R CA -1.982 54.058 56.100 -0.100 0.000 1.315 15 R CB 0.983 31.223 30.300 -0.099 0.000 1.163 15 R HN 0.251 nan 8.270 nan 0.000 0.573 16 P HA -0.053 nan 4.420 nan 0.000 0.262 16 P C -0.425 176.841 177.300 -0.057 0.000 1.182 16 P CA 0.132 63.200 63.100 -0.054 0.000 0.761 16 P CB 0.630 32.325 31.700 -0.009 0.000 0.795 17 L N 3.354 124.538 121.223 -0.066 0.000 2.387 17 L HA 0.093 4.433 4.340 0.001 0.000 0.267 17 L C 1.840 178.675 176.870 -0.059 0.000 1.197 17 L CA -0.104 54.697 54.840 -0.065 0.000 1.070 17 L CB -0.526 41.486 42.059 -0.079 0.000 1.349 17 L HN 0.495 nan 8.230 nan 0.000 0.422 18 T N -1.925 112.603 114.554 -0.042 0.000 2.788 18 T HA -0.184 4.166 4.350 0.001 0.000 0.268 18 T C 1.396 176.075 174.700 -0.035 0.000 1.044 18 T CA 1.659 63.741 62.100 -0.030 0.000 1.139 18 T CB -0.097 68.760 68.868 -0.018 0.000 0.867 18 T HN 0.471 nan 8.240 nan 0.000 0.454 19 N N 1.280 119.955 118.700 -0.042 0.000 2.135 19 N HA 0.115 4.855 4.740 0.001 0.000 0.186 19 N C 1.662 177.136 175.510 -0.059 0.000 1.027 19 N CA 0.892 53.916 53.050 -0.044 0.000 0.849 19 N CB -0.487 37.974 38.487 -0.044 0.000 1.002 19 N HN 0.212 nan 8.380 nan 0.000 0.425 20 L N 1.342 122.516 121.223 -0.081 0.000 2.083 20 L HA -0.143 4.197 4.340 0.001 0.000 0.209 20 L C 2.186 178.994 176.870 -0.103 0.000 1.083 20 L CA 1.660 56.432 54.840 -0.112 0.000 0.752 20 L CB -0.715 41.245 42.059 -0.163 0.000 0.899 20 L HN 0.235 nan 8.230 nan 0.000 0.433 21 Q N -0.986 118.765 119.800 -0.082 0.000 2.096 21 Q HA -0.288 4.053 4.340 0.001 0.000 0.204 21 Q C 2.240 178.220 176.000 -0.034 0.000 0.982 21 Q CA 2.292 58.063 55.803 -0.054 0.000 0.850 21 Q CB -0.102 28.619 28.738 -0.028 0.000 0.901 21 Q HN 0.670 nan 8.270 nan 0.000 0.422 22 Q N -0.438 119.343 119.800 -0.031 0.000 2.119 22 Q HA -0.214 4.127 4.340 0.001 0.000 0.201 22 Q C 2.145 178.129 176.000 -0.027 0.000 0.972 22 Q CA 1.530 57.320 55.803 -0.021 0.000 0.847 22 Q CB 0.008 28.735 28.738 -0.018 0.000 0.903 22 Q HN 0.486 nan 8.270 nan 0.000 0.433 23 Q N 0.391 120.165 119.800 -0.043 0.000 2.050 23 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 23 Q C 2.089 178.062 176.000 -0.045 0.000 0.980 23 Q CA 1.271 57.046 55.803 -0.046 0.000 0.840 23 Q CB -0.121 28.579 28.738 -0.064 0.000 0.898 23 Q HN 0.410 nan 8.270 nan 0.000 0.424 24 I N 0.319 120.854 120.570 -0.058 0.000 2.226 24 I HA -0.294 3.876 4.170 0.001 0.000 0.245 24 I C 2.546 178.654 176.117 -0.015 0.000 1.100 24 I CA 1.115 62.386 61.300 -0.049 0.000 1.374 24 I CB -0.228 37.730 38.000 -0.071 0.000 1.057 24 I HN 0.239 nan 8.210 nan 0.000 0.413 25 Q N 1.157 120.953 119.800 -0.006 0.000 2.096 25 Q HA -0.289 4.052 4.340 0.001 0.000 0.204 25 Q C 2.141 178.147 176.000 0.009 0.000 0.982 25 Q CA 1.855 57.666 55.803 0.013 0.000 0.850 25 Q CB -0.306 28.443 28.738 0.017 0.000 0.901 25 Q HN 0.468 nan 8.270 nan 0.000 0.422 26 Q N -0.939 118.860 119.800 -0.002 0.000 2.124 26 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 26 Q C 1.856 177.855 176.000 -0.002 0.000 0.977 26 Q CA 1.399 57.201 55.803 -0.002 0.000 0.850 26 Q CB -0.152 28.580 28.738 -0.010 0.000 0.901 26 Q HN 0.463 nan 8.270 nan 0.000 0.429 27 L N -0.033 121.186 121.223 -0.007 0.000 2.027 27 L HA -0.117 4.224 4.340 0.001 0.000 0.206 27 L C 2.286 179.159 176.870 0.006 0.000 1.074 27 L CA 1.695 56.531 54.840 -0.006 0.000 0.745 27 L CB -0.533 41.515 42.059 -0.018 0.000 0.898 27 L HN 0.303 nan 8.230 nan 0.000 0.433 28 V N -4.258 115.665 119.914 0.015 0.000 2.379 28 V HA -0.086 4.035 4.120 0.001 0.000 0.245 28 V C 2.139 178.253 176.094 0.034 0.000 1.044 28 V CA 1.718 64.036 62.300 0.030 0.000 1.036 28 V CB -1.174 30.676 31.823 0.046 0.000 0.664 28 V HN 0.400 nan 8.190 nan 0.000 0.453 29 S N -0.060 115.658 115.700 0.030 0.000 2.555 29 S HA 0.045 4.515 4.470 0.001 0.000 0.230 29 S C 1.819 176.432 174.600 0.022 0.000 0.978 29 S CA 0.915 59.132 58.200 0.029 0.000 0.934 29 S CB -0.484 62.732 63.200 0.027 0.000 0.766 29 S HN 0.658 nan 8.310 nan 0.000 0.533 30 R N 1.119 121.629 120.500 0.017 0.000 2.359 30 R HA 0.105 4.446 4.340 0.001 0.000 0.231 30 R C -0.532 175.776 176.300 0.014 0.000 0.913 30 R CA 0.160 56.268 56.100 0.013 0.000 1.075 30 R CB 0.201 30.506 30.300 0.007 0.000 1.087 30 R HN 0.255 nan 8.270 nan 0.000 0.515 31 Q N 1.312 121.124 119.800 0.019 0.000 2.372 31 Q HA 0.340 4.680 4.340 0.001 0.000 0.259 31 Q C -2.494 173.520 176.000 0.024 0.000 0.993 31 Q CA -2.610 53.205 55.803 0.020 0.000 0.854 31 Q CB 1.552 30.303 28.738 0.022 0.000 1.231 31 Q HN 0.025 nan 8.270 nan 0.000 0.462 32 P HA 0.016 nan 4.420 nan 0.000 0.263 32 P C -0.116 177.201 177.300 0.027 0.000 1.195 32 P CA 0.344 63.458 63.100 0.022 0.000 0.762 32 P CB 0.430 32.141 31.700 0.019 0.000 0.799 33 N N -0.039 118.680 118.700 0.031 0.000 2.878 33 N HA -0.154 4.586 4.740 0.001 0.000 0.247 33 N C -0.650 174.886 175.510 0.044 0.000 1.021 33 N CA 0.846 53.917 53.050 0.036 0.000 0.873 33 N CB -1.783 36.725 38.487 0.034 0.000 1.128 33 N HN 0.380 nan 8.380 nan 0.000 0.571 34 L N 0.749 122.000 121.223 0.046 0.000 2.325 34 L HA 0.527 4.868 4.340 0.001 0.000 0.278 34 L C 0.288 177.205 176.870 0.078 0.000 1.023 34 L CA -0.383 54.493 54.840 0.060 0.000 0.811 34 L CB 1.969 44.058 42.059 0.051 0.000 1.249 34 L HN -0.136 nan 8.230 nan 0.000 0.431 35 T N 1.970 116.595 114.554 0.117 0.000 2.815 35 T HA 0.647 4.997 4.350 0.001 0.000 0.289 35 T C -0.295 174.565 174.700 0.268 0.000 1.000 35 T CA -0.475 61.722 62.100 0.161 0.000 0.958 35 T CB 1.631 70.579 68.868 0.133 0.000 0.944 35 T HN 0.666 nan 8.240 nan 0.000 0.442 36 A N 2.503 125.459 122.820 0.227 0.000 2.340 36 A HA 0.971 5.292 4.320 0.001 0.000 0.331 36 A C 0.208 177.959 177.584 0.278 0.000 1.140 36 A CA -0.793 51.357 52.037 0.188 0.000 0.801 36 A CB 1.383 20.439 19.000 0.093 0.000 1.234 36 A HN 0.971 nan 8.150 nan 0.000 0.469 37 G N 0.021 108.897 108.800 0.126 0.000 2.638 37 G HA2 0.743 4.703 3.960 0.001 0.000 0.302 37 G HA3 0.743 4.703 3.960 0.001 0.000 0.302 37 G C -1.198 173.732 174.900 0.050 0.000 1.365 37 G CA -0.402 44.813 45.100 0.191 0.000 0.987 37 G HN 1.683 nan 8.290 nan 0.000 0.495 38 L N -0.791 120.524 121.223 0.153 0.000 2.582 38 L HA 0.863 5.203 4.340 0.001 0.000 0.257 38 L C -1.767 175.286 176.870 0.304 0.000 0.974 38 L CA -1.334 53.614 54.840 0.181 0.000 0.851 38 L CB 2.085 44.298 42.059 0.258 0.000 1.424 38 L HN 0.554 nan 8.230 nan 0.000 0.412 39 Y N 1.491 121.854 120.300 0.104 0.000 2.401 39 Y HA 0.802 5.353 4.550 0.002 0.000 0.330 39 Y C -2.012 173.934 175.900 0.078 0.000 1.071 39 Y CA -0.796 57.400 58.100 0.159 0.000 1.049 39 Y CB 1.798 40.320 38.460 0.104 0.000 1.239 39 Y HN 0.593 nan 8.280 nan 0.000 0.437 40 F N 6.243 126.007 119.950 -0.311 0.000 2.576 40 F HA 0.636 5.164 4.527 0.001 0.000 0.313 40 F C -1.362 174.353 175.800 -0.141 0.000 1.078 40 F CA -1.220 56.740 58.000 -0.067 0.000 0.921 40 F CB 2.017 41.016 39.000 -0.002 0.000 1.232 40 F HN 0.360 nan 8.300 nan 0.000 0.459 41 F N 2.967 123.004 119.950 0.145 0.000 2.607 41 F HA 0.358 4.885 4.527 0.001 0.000 0.322 41 F C -0.904 174.955 175.800 0.099 0.000 1.176 41 F CA -0.830 57.212 58.000 0.071 0.000 0.977 41 F CB 1.192 40.250 39.000 0.096 0.000 1.242 41 F HN 0.410 nan 8.300 nan 0.000 0.465 42 N N 5.827 124.428 118.700 -0.165 0.000 2.408 42 N HA 0.155 4.896 4.740 0.001 0.000 0.257 42 N C 0.471 175.999 175.510 0.031 0.000 1.064 42 N CA -0.082 52.819 53.050 -0.248 0.000 0.952 42 N CB 1.211 39.144 38.487 -0.922 0.000 1.093 42 N HN 0.733 nan 8.380 nan 0.000 0.490 43 L N 2.928 124.262 121.223 0.184 0.000 2.291 43 L HA -0.015 4.325 4.340 0.001 0.000 0.214 43 L C 1.739 178.665 176.870 0.092 0.000 1.120 43 L CA 1.127 56.096 54.840 0.216 0.000 0.799 43 L CB -0.169 41.969 42.059 0.131 0.000 0.925 43 L HN 0.545 nan 8.230 nan 0.000 0.446 44 D N -1.493 118.901 120.400 -0.009 0.000 2.197 44 D HA -0.034 4.606 4.640 0.001 0.000 0.212 44 D C 2.150 178.403 176.300 -0.079 0.000 0.963 44 D CA 1.520 55.494 54.000 -0.043 0.000 0.864 44 D CB 0.247 41.009 40.800 -0.063 0.000 1.009 44 D HN 0.386 nan 8.370 nan 0.000 0.479 45 S N -0.671 114.927 115.700 -0.170 0.000 2.503 45 S HA 0.232 4.703 4.470 0.001 0.000 0.217 45 S C 1.822 176.302 174.600 -0.201 0.000 0.999 45 S CA 0.917 59.001 58.200 -0.194 0.000 0.914 45 S CB 0.666 63.698 63.200 -0.280 0.000 0.782 45 S HN 0.279 nan 8.310 nan 0.000 0.520 46 G N 1.334 109.990 108.800 -0.241 0.000 2.189 46 G HA2 -0.195 3.765 3.960 0.001 0.000 0.267 46 G HA3 -0.195 3.765 3.960 0.001 0.000 0.267 46 G C 0.340 174.837 174.900 -0.673 0.000 0.975 46 G CA 0.143 45.012 45.100 -0.385 0.000 0.644 46 G HN 1.389 nan 8.290 nan 0.000 0.537 47 A N 0.052 122.546 122.820 -0.543 0.000 2.511 47 A HA 0.641 4.961 4.320 0.001 0.000 0.242 47 A C 0.840 178.128 177.584 -0.494 0.000 1.069 47 A CA 1.282 53.078 52.037 -0.403 0.000 0.763 47 A CB 0.297 19.155 19.000 -0.237 0.000 1.001 47 A HN 2.091 nan 8.150 nan 0.000 0.498 48 S N 1.548 117.053 115.700 -0.325 0.000 2.569 48 S HA 0.817 5.287 4.470 0.001 0.000 0.280 48 S C -0.961 173.557 174.600 -0.136 0.000 1.111 48 S CA -0.757 57.284 58.200 -0.266 0.000 0.887 48 S CB 1.207 64.248 63.200 -0.265 0.000 1.095 48 S HN 0.658 nan 8.310 nan 0.000 0.476 49 L N 1.999 123.135 121.223 -0.145 0.000 2.408 49 L HA 0.659 4.999 4.340 0.001 0.000 0.268 49 L C -0.984 175.847 176.870 -0.065 0.000 0.986 49 L CA -0.637 54.150 54.840 -0.088 0.000 0.820 49 L CB 2.201 44.193 42.059 -0.112 0.000 1.303 49 L HN 0.804 nan 8.230 nan 0.000 0.411 50 N N 2.223 120.965 118.700 0.069 0.000 2.558 50 N HA 0.421 5.161 4.740 0.001 0.000 0.285 50 N C -1.873 173.741 175.510 0.173 0.000 1.112 50 N CA -0.230 52.958 53.050 0.229 0.000 0.857 50 N CB 2.013 40.719 38.487 0.366 0.000 1.376 50 N HN 0.254 nan 8.380 nan 0.000 0.526 51 V N 2.544 122.565 119.914 0.178 0.000 2.340 51 V HA 0.540 4.660 4.120 0.001 0.000 0.277 51 V C 1.159 177.352 176.094 0.165 0.000 1.017 51 V CA -0.087 62.294 62.300 0.135 0.000 0.820 51 V CB 0.849 32.728 31.823 0.095 0.000 1.028 51 V HN 0.879 nan 8.190 nan 0.000 0.436 52 G N 3.713 112.611 108.800 0.163 0.000 2.153 52 G HA2 -0.256 3.704 3.960 0.001 0.000 0.252 52 G HA3 -0.256 3.704 3.960 0.001 0.000 0.252 52 G C 1.092 176.133 174.900 0.235 0.000 0.994 52 G CA 0.630 45.842 45.100 0.188 0.000 0.698 52 G HN 1.159 nan 8.290 nan 0.000 0.521 53 G N -0.109 108.833 108.800 0.237 0.000 2.462 53 G HA2 -0.085 3.876 3.960 0.001 0.000 0.220 53 G HA3 -0.085 3.876 3.960 0.001 0.000 0.220 53 G C 1.167 176.161 174.900 0.157 0.000 1.121 53 G CA 1.407 46.651 45.100 0.241 0.000 0.758 53 G HN 0.553 nan 8.290 nan 0.000 0.559 54 D N 0.407 120.885 120.400 0.130 0.000 2.347 54 D HA -0.008 4.632 4.640 0.001 0.000 0.213 54 D C 1.115 177.470 176.300 0.092 0.000 0.985 54 D CA 0.185 54.232 54.000 0.078 0.000 0.879 54 D CB 0.150 40.983 40.800 0.056 0.000 0.919 54 D HN 0.512 nan 8.370 nan 0.000 0.526 55 Q N 1.132 121.013 119.800 0.136 0.000 2.373 55 Q HA 0.228 4.568 4.340 0.001 0.000 0.255 55 Q C 0.098 176.145 176.000 0.078 0.000 0.980 55 Q CA -0.178 55.657 55.803 0.053 0.000 0.882 55 Q CB 1.967 30.679 28.738 -0.043 0.000 1.249 55 Q HN -0.119 nan 8.270 nan 0.000 0.438 56 V N 2.945 122.816 119.914 -0.070 0.000 2.546 56 V HA 0.461 4.581 4.120 0.001 0.000 0.284 56 V C -1.226 174.753 176.094 -0.192 0.000 1.050 56 V CA -0.212 62.078 62.300 -0.017 0.000 0.981 56 V CB 0.163 31.971 31.823 -0.024 0.000 0.990 56 V HN 0.638 nan 8.190 nan 0.000 0.474 57 F N 5.363 125.325 119.950 0.021 0.000 2.588 57 F HA 0.604 5.131 4.527 0.001 0.000 0.314 57 F C -2.204 173.608 175.800 0.020 0.000 1.069 57 F CA -2.428 55.585 58.000 0.022 0.000 0.931 57 F CB 1.990 41.004 39.000 0.023 0.000 1.260 57 F HN 0.344 nan 8.300 nan 0.000 0.465 58 P HA 0.030 nan 4.420 nan 0.000 0.262 58 P C -0.218 177.165 177.300 0.139 0.000 1.182 58 P CA 0.460 63.642 63.100 0.137 0.000 0.761 58 P CB 0.733 32.501 31.700 0.112 0.000 0.795 59 A N 4.304 127.181 122.820 0.095 0.000 2.067 59 A HA 0.298 4.618 4.320 0.001 0.000 0.217 59 A C 1.290 178.902 177.584 0.047 0.000 1.156 59 A CA 1.313 53.391 52.037 0.068 0.000 0.683 59 A CB -1.108 17.922 19.000 0.051 0.000 0.808 59 A HN 0.684 nan 8.150 nan 0.000 0.455 60 A N -1.117 121.732 122.820 0.047 0.000 5.684 60 A HA -0.281 4.039 4.320 0.001 0.000 0.306 60 A C 1.563 179.164 177.584 0.029 0.000 1.885 60 A CA 1.576 53.633 52.037 0.032 0.000 0.721 60 A CB -1.817 17.194 19.000 0.019 0.000 1.295 60 A HN 0.914 nan 8.150 nan 0.000 0.386 61 S N 0.185 115.897 115.700 0.019 0.000 2.607 61 S HA 0.066 4.536 4.470 0.001 0.000 0.224 61 S C 1.882 176.500 174.600 0.031 0.000 0.969 61 S CA 1.575 59.787 58.200 0.020 0.000 0.927 61 S CB -0.674 62.530 63.200 0.007 0.000 0.772 61 S HN 1.505 nan 8.310 nan 0.000 0.533 62 T N 0.200 114.774 114.554 0.034 0.000 2.929 62 T HA 0.011 4.362 4.350 0.001 0.000 0.271 62 T C 1.554 176.300 174.700 0.076 0.000 1.085 62 T CA 0.664 62.798 62.100 0.057 0.000 1.125 62 T CB -0.523 68.373 68.868 0.045 0.000 0.874 62 T HN 0.436 nan 8.240 nan 0.000 0.494 63 I N 0.349 120.943 120.570 0.041 0.000 2.916 63 I HA -0.020 4.150 4.170 0.001 0.000 0.267 63 I C 2.201 178.340 176.117 0.037 0.000 1.263 63 I CA 0.886 62.191 61.300 0.009 0.000 1.471 63 I CB -0.103 37.913 38.000 0.026 0.000 1.089 63 I HN 0.190 nan 8.210 nan 0.000 0.468 64 K N -0.057 120.384 120.400 0.069 0.000 2.283 64 K HA -0.183 4.137 4.320 0.001 0.000 0.202 64 K C 1.824 178.506 176.600 0.135 0.000 1.048 64 K CA 1.132 57.468 56.287 0.080 0.000 0.948 64 K CB -0.189 32.340 32.500 0.049 0.000 0.742 64 K HN 0.307 nan 8.250 nan 0.000 0.458 65 F N 2.898 122.848 119.950 0.001 0.000 2.060 65 F HA -0.046 4.482 4.527 0.001 0.000 0.295 65 F C -1.315 174.508 175.800 0.039 0.000 1.120 65 F CA 0.337 58.341 58.000 0.006 0.000 1.205 65 F CB -1.395 37.588 39.000 -0.028 0.000 0.986 65 F HN -0.088 nan 8.300 nan 0.000 0.470 66 P HA -0.172 nan 4.420 nan 0.000 0.216 66 P C 2.218 179.580 177.300 0.104 0.000 1.150 66 P CA 2.055 64.875 63.100 -0.466 0.000 0.837 66 P CB -0.259 30.983 31.700 -0.763 0.000 0.786 67 I N -1.361 119.313 120.570 0.173 0.000 2.163 67 I HA -0.245 3.926 4.170 0.001 0.000 0.243 67 I C 2.337 178.601 176.117 0.245 0.000 1.085 67 I CA 1.114 62.578 61.300 0.274 0.000 1.347 67 I CB -0.774 37.341 38.000 0.191 0.000 1.044 67 I HN -0.088 nan 8.210 nan 0.000 0.408 68 L N 0.463 121.807 121.223 0.202 0.000 2.042 68 L HA -0.182 4.158 4.340 0.001 0.000 0.210 68 L C 2.414 179.526 176.870 0.403 0.000 1.076 68 L CA 1.715 56.718 54.840 0.271 0.000 0.749 68 L CB -0.369 41.869 42.059 0.298 0.000 0.893 68 L HN -0.003 nan 8.230 nan 0.000 0.432 69 V N -0.256 119.832 119.914 0.289 0.000 2.343 69 V HA -0.287 3.834 4.120 0.001 0.000 0.247 69 V C 2.729 179.074 176.094 0.419 0.000 1.051 69 V CA 1.636 64.086 62.300 0.251 0.000 1.036 69 V CB -1.408 30.329 31.823 -0.144 0.000 0.654 69 V HN 0.592 nan 8.190 nan 0.000 0.451 70 A N -0.597 122.546 122.820 0.539 0.000 1.969 70 A HA -0.179 4.141 4.320 0.001 0.000 0.218 70 A C 2.071 179.812 177.584 0.260 0.000 1.169 70 A CA 1.638 53.955 52.037 0.467 0.000 0.635 70 A CB -0.637 18.561 19.000 0.330 0.000 0.810 70 A HN 0.517 nan 8.150 nan 0.000 0.445 71 F N -0.208 119.798 119.950 0.094 0.000 2.046 71 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 71 F C 1.839 177.579 175.800 -0.101 0.000 1.123 71 F CA 1.881 59.836 58.000 -0.076 0.000 1.199 71 F CB -0.462 38.409 39.000 -0.215 0.000 0.972 71 F HN 0.210 nan 8.300 nan 0.000 0.474 72 F N 0.815 120.820 119.950 0.091 0.000 2.259 72 F HA -0.050 4.477 4.527 0.001 0.000 0.298 72 F C 2.458 178.234 175.800 -0.041 0.000 1.088 72 F CA 1.476 59.455 58.000 -0.036 0.000 1.358 72 F CB -0.824 38.235 39.000 0.099 0.000 1.040 72 F HN -0.051 nan 8.300 nan 0.000 0.505 73 K N 0.627 121.150 120.400 0.205 0.000 2.063 73 K HA -0.197 4.124 4.320 0.001 0.000 0.208 73 K C 2.249 178.877 176.600 0.047 0.000 1.048 73 K CA 1.344 57.728 56.287 0.161 0.000 0.928 73 K CB -0.281 32.389 32.500 0.283 0.000 0.713 73 K HN 0.200 nan 8.250 nan 0.000 0.442 74 A N 0.553 123.352 122.820 -0.034 0.000 1.933 74 A HA -0.089 4.231 4.320 0.001 0.000 0.218 74 A C 2.213 179.707 177.584 -0.151 0.000 1.175 74 A CA 1.506 53.480 52.037 -0.103 0.000 0.628 74 A CB -0.522 18.387 19.000 -0.151 0.000 0.814 74 A HN 0.180 nan 8.150 nan 0.000 0.444 75 V N 0.667 120.433 119.914 -0.246 0.000 2.295 75 V HA -0.246 3.874 4.120 0.001 0.000 0.246 75 V C 2.156 178.219 176.094 -0.052 0.000 1.049 75 V CA 2.297 64.480 62.300 -0.195 0.000 1.024 75 V CB -0.814 30.863 31.823 -0.243 0.000 0.648 75 V HN 0.489 nan 8.190 nan 0.000 0.447 76 D N 0.071 120.474 120.400 0.004 0.000 2.149 76 D HA -0.165 4.475 4.640 0.001 0.000 0.198 76 D C 2.055 178.362 176.300 0.010 0.000 0.990 76 D CA 1.249 55.265 54.000 0.027 0.000 0.839 76 D CB -0.174 40.658 40.800 0.053 0.000 0.948 76 D HN 0.574 nan 8.370 nan 0.000 0.460 77 E N -0.600 119.599 120.200 -0.001 0.000 2.489 77 E HA 0.201 4.551 4.350 0.001 0.000 0.193 77 E C 1.161 177.751 176.600 -0.017 0.000 1.057 77 E CA 0.279 56.677 56.400 -0.004 0.000 0.866 77 E CB 0.332 30.031 29.700 -0.001 0.000 0.916 77 E HN 0.258 nan 8.360 nan 0.000 0.500 78 G N 1.957 110.741 108.800 -0.027 0.000 2.155 78 G HA2 -0.379 3.581 3.960 0.001 0.000 0.257 78 G HA3 -0.379 3.581 3.960 0.001 0.000 0.257 78 G C 0.943 175.820 174.900 -0.038 0.000 0.983 78 G CA 0.704 45.786 45.100 -0.029 0.000 0.676 78 G HN 0.276 nan 8.290 nan 0.000 0.528 79 R N -1.075 119.395 120.500 -0.051 0.000 2.119 79 R HA 0.349 4.689 4.340 0.001 0.000 0.222 79 R C 0.906 177.166 176.300 -0.067 0.000 1.088 79 R CA 1.244 57.312 56.100 -0.053 0.000 0.984 79 R CB 0.329 30.597 30.300 -0.053 0.000 0.884 79 R HN 0.371 nan 8.270 nan 0.000 0.447 80 V N 0.369 120.218 119.914 -0.109 0.000 2.823 80 V HA 0.308 4.429 4.120 0.001 0.000 0.312 80 V C 0.005 176.023 176.094 -0.127 0.000 1.072 80 V CA -0.902 61.319 62.300 -0.131 0.000 0.937 80 V CB 2.045 33.716 31.823 -0.254 0.000 1.013 80 V HN 0.261 nan 8.190 nan 0.000 0.430 81 T N 0.688 115.200 114.554 -0.070 0.000 2.940 81 T HA 0.609 4.960 4.350 0.001 0.000 0.288 81 T C 0.807 175.508 174.700 0.002 0.000 1.033 81 T CA -0.685 61.392 62.100 -0.038 0.000 1.033 81 T CB 1.396 70.261 68.868 -0.004 0.000 1.079 81 T HN 0.327 nan 8.240 nan 0.000 0.496 82 L N 0.350 121.596 121.223 0.038 0.000 2.217 82 L HA -0.016 4.324 4.340 0.001 0.000 0.211 82 L C 2.396 179.335 176.870 0.114 0.000 1.107 82 L CA 1.068 55.979 54.840 0.119 0.000 0.783 82 L CB -0.402 41.737 42.059 0.134 0.000 0.919 82 L HN 0.671 nan 8.230 nan 0.000 0.442 83 Q N -0.460 119.385 119.800 0.074 0.000 2.319 83 Q HA 0.030 4.370 4.340 0.001 0.000 0.209 83 Q C 0.336 176.367 176.000 0.051 0.000 0.884 83 Q CA -0.108 55.731 55.803 0.061 0.000 0.938 83 Q CB 0.269 29.034 28.738 0.045 0.000 1.098 83 Q HN 0.491 nan 8.270 nan 0.000 0.517 84 E N 0.825 121.056 120.200 0.052 0.000 2.422 84 E HA 0.086 4.437 4.350 0.001 0.000 0.260 84 E C -0.399 176.231 176.600 0.050 0.000 1.108 84 E CA -0.312 56.113 56.400 0.041 0.000 0.943 84 E CB 0.653 30.374 29.700 0.035 0.000 0.961 84 E HN -0.125 nan 8.360 nan 0.000 0.443 85 R N 2.345 122.865 120.500 0.034 0.000 2.221 85 R HA 0.346 4.686 4.340 0.001 0.000 0.327 85 R C -0.443 175.885 176.300 0.046 0.000 1.033 85 R CA -0.483 55.635 56.100 0.031 0.000 0.887 85 R CB 0.438 30.739 30.300 0.002 0.000 1.057 85 R HN 0.535 nan 8.270 nan 0.000 0.455 86 L N 1.888 123.156 121.223 0.076 0.000 2.322 86 L HA 0.456 4.796 4.340 0.001 0.000 0.279 86 L C 0.410 177.344 176.870 0.107 0.000 1.036 86 L CA -0.700 54.191 54.840 0.084 0.000 0.807 86 L CB 1.772 43.885 42.059 0.090 0.000 1.226 86 L HN 0.389 nan 8.230 nan 0.000 0.433 87 T N 2.952 117.553 114.554 0.080 0.000 2.767 87 T HA 0.282 4.632 4.350 0.001 0.000 0.284 87 T C 0.138 174.896 174.700 0.097 0.000 0.973 87 T CA -0.338 61.810 62.100 0.079 0.000 0.996 87 T CB 1.190 70.081 68.868 0.039 0.000 0.927 87 T HN 0.513 nan 8.240 nan 0.000 0.456 88 M N 5.156 124.846 119.600 0.150 0.000 3.237 88 M HA 0.176 4.656 4.480 0.001 0.000 0.266 88 M C 0.211 176.548 176.300 0.062 0.000 1.456 88 M CA -0.324 55.040 55.300 0.107 0.000 1.593 88 M CB -0.361 32.331 32.600 0.153 0.000 1.129 88 M HN 0.411 nan 8.290 nan 0.000 0.547 89 R N 3.095 123.618 120.500 0.037 0.000 2.643 89 R HA 0.098 4.438 4.340 0.001 0.000 0.270 89 R C -1.758 174.550 176.300 0.012 0.000 1.061 89 R CA -1.310 54.803 56.100 0.022 0.000 1.107 89 R CB -0.214 30.095 30.300 0.014 0.000 0.999 89 R HN 0.382 nan 8.270 nan 0.000 0.460 90 P HA -0.234 nan 4.420 nan 0.000 0.217 90 P C 0.552 177.850 177.300 -0.003 0.000 1.148 90 P CA 1.474 64.575 63.100 0.003 0.000 0.828 90 P CB 0.015 31.718 31.700 0.005 0.000 0.783 91 D N -0.851 119.548 120.400 -0.002 0.000 2.348 91 D HA -0.092 4.548 4.640 0.001 0.000 0.216 91 D C 1.531 177.825 176.300 -0.010 0.000 0.970 91 D CA 0.751 54.747 54.000 -0.005 0.000 0.889 91 D CB -0.456 40.342 40.800 -0.004 0.000 0.912 91 D HN 0.263 nan 8.370 nan 0.000 0.524 92 L N 0.182 121.399 121.223 -0.012 0.000 2.513 92 L HA 0.256 4.596 4.340 0.001 0.000 0.222 92 L C 1.185 178.035 176.870 -0.034 0.000 1.096 92 L CA -0.169 54.660 54.840 -0.019 0.000 0.857 92 L CB 0.253 42.303 42.059 -0.015 0.000 1.026 92 L HN -0.130 nan 8.230 nan 0.000 0.469 93 I N 0.991 121.539 120.570 -0.035 0.000 2.588 93 I HA 0.193 4.363 4.170 0.001 0.000 0.283 93 I C 0.373 176.455 176.117 -0.060 0.000 1.119 93 I CA 0.112 61.377 61.300 -0.058 0.000 1.419 93 I CB 0.805 38.773 38.000 -0.054 0.000 1.394 93 I HN 0.019 nan 8.210 nan 0.000 0.562 94 A N 8.548 131.318 122.820 -0.083 0.000 2.515 94 A HA 0.846 5.166 4.320 0.001 0.000 0.298 94 A C -2.638 174.888 177.584 -0.097 0.000 1.059 94 A CA -1.302 50.693 52.037 -0.070 0.000 0.698 94 A CB 1.705 20.671 19.000 -0.056 0.000 1.289 94 A HN 0.438 nan 8.150 nan 0.000 0.404 95 P HA 0.435 nan 4.420 nan 0.000 0.323 95 P C -0.230 177.043 177.300 -0.045 0.000 1.309 95 P CA 0.171 63.233 63.100 -0.063 0.000 0.739 95 P CB 0.346 32.034 31.700 -0.020 0.000 1.454 96 E N -2.639 117.554 120.200 -0.011 0.000 3.395 96 E HA -0.236 4.114 4.350 0.001 0.000 0.254 96 E C 0.274 176.871 176.600 -0.005 0.000 1.446 96 E CA 1.154 57.559 56.400 0.007 0.000 2.083 96 E CB -2.007 27.698 29.700 0.009 0.000 2.051 96 E HN 0.723 nan 8.360 nan 0.000 0.502 97 A N 0.774 123.591 122.820 -0.004 0.000 2.531 97 A HA 0.435 4.755 4.320 0.001 0.000 0.236 97 A C 0.796 178.356 177.584 -0.040 0.000 1.062 97 A CA 1.540 53.572 52.037 -0.007 0.000 0.760 97 A CB -0.056 18.939 19.000 -0.009 0.000 0.995 97 A HN 1.520 nan 8.150 nan 0.000 0.501 98 G N 0.189 108.969 108.800 -0.033 0.000 2.402 98 G HA2 0.360 4.320 3.960 0.001 0.000 0.666 98 G HA3 0.360 4.320 3.960 0.001 0.000 0.666 98 G C 0.108 174.966 174.900 -0.069 0.000 1.402 98 G CA 0.482 45.540 45.100 -0.070 0.000 0.920 98 G HN 1.803 nan 8.290 nan 0.000 0.651 99 T N -0.724 113.796 114.554 -0.056 0.000 3.015 99 T HA 0.237 4.587 4.350 0.001 0.000 0.250 99 T C 2.455 177.105 174.700 -0.083 0.000 1.057 99 T CA 0.942 63.054 62.100 0.019 0.000 1.066 99 T CB -0.019 68.882 68.868 0.055 0.000 0.959 99 T HN 0.463 nan 8.240 nan 0.000 0.488 100 L N 1.806 122.919 121.223 -0.185 0.000 2.079 100 L HA -0.170 4.170 4.340 0.001 0.000 0.210 100 L C 3.167 179.912 176.870 -0.209 0.000 1.081 100 L CA 1.908 56.602 54.840 -0.244 0.000 0.752 100 L CB -0.755 41.100 42.059 -0.340 0.000 0.896 100 L HN 0.500 nan 8.230 nan 0.000 0.433 101 Q N -0.545 119.061 119.800 -0.324 0.000 2.308 101 Q HA -0.244 4.097 4.340 0.001 0.000 0.209 101 Q C 1.291 177.071 176.000 -0.366 0.000 0.985 101 Q CA 1.812 57.378 55.803 -0.395 0.000 0.881 101 Q CB -0.459 27.935 28.738 -0.572 0.000 0.917 101 Q HN 0.491 nan 8.270 nan 0.000 0.443 102 Y N 0.884 121.178 120.300 -0.010 0.000 2.466 102 Y HA 0.218 4.769 4.550 0.002 0.000 0.272 102 Y C 0.710 176.623 175.900 0.021 0.000 1.169 102 Y CA -0.288 57.815 58.100 0.005 0.000 1.285 102 Y CB 0.205 38.666 38.460 0.002 0.000 1.078 102 Y HN 0.089 nan 8.280 nan 0.000 0.523 103 Q N 0.626 120.500 119.800 0.123 0.000 2.185 103 Q HA 0.157 4.497 4.340 0.001 0.000 0.225 103 Q C 0.037 176.105 176.000 0.113 0.000 0.983 103 Q CA -0.746 55.139 55.803 0.136 0.000 0.950 103 Q CB 0.862 29.713 28.738 0.188 0.000 1.176 103 Q HN 0.130 nan 8.270 nan 0.000 0.510 104 K N 1.805 122.272 120.400 0.111 0.000 2.416 104 K HA 0.143 4.463 4.320 0.001 0.000 0.283 104 K C -2.237 174.411 176.600 0.081 0.000 1.037 104 K CA -1.384 54.950 56.287 0.078 0.000 0.995 104 K CB 0.070 32.604 32.500 0.056 0.000 0.938 104 K HN 0.184 nan 8.250 nan 0.000 0.475 105 P HA -0.067 nan 4.420 nan 0.000 0.265 105 P C -0.643 176.686 177.300 0.047 0.000 1.187 105 P CA 0.382 63.512 63.100 0.049 0.000 0.766 105 P CB 0.365 32.084 31.700 0.031 0.000 0.820 106 N N -1.642 117.089 118.700 0.052 0.000 2.863 106 N HA -0.155 4.585 4.740 0.001 0.000 0.245 106 N C -0.251 175.275 175.510 0.027 0.000 1.001 106 N CA 1.332 54.405 53.050 0.039 0.000 0.901 106 N CB -1.791 36.708 38.487 0.019 0.000 1.124 106 N HN 0.607 nan 8.380 nan 0.000 0.582 107 S N 0.042 115.770 115.700 0.046 0.000 2.569 107 S HA 0.258 4.728 4.470 0.001 0.000 0.274 107 S C 0.323 174.849 174.600 -0.123 0.000 1.353 107 S CA -0.085 58.086 58.200 -0.049 0.000 1.023 107 S CB 1.586 64.778 63.200 -0.012 0.000 0.876 107 S HN 0.215 nan 8.310 nan 0.000 0.540 108 Q N 0.498 120.049 119.800 -0.415 0.000 2.387 108 Q HA 0.591 4.931 4.340 0.001 0.000 0.273 108 Q C -1.731 173.811 176.000 -0.764 0.000 1.089 108 Q CA -0.608 54.993 55.803 -0.337 0.000 0.824 108 Q CB 1.907 30.553 28.738 -0.153 0.000 1.367 108 Q HN 0.787 nan 8.270 nan 0.000 0.443 109 Y N -0.643 119.658 120.300 0.001 0.000 2.504 109 Y HA 0.510 5.060 4.550 0.001 0.000 0.344 109 Y C -0.260 175.643 175.900 0.006 0.000 1.023 109 Y CA -1.136 56.964 58.100 -0.000 0.000 1.020 109 Y CB 1.755 40.209 38.460 -0.011 0.000 1.282 109 Y HN 0.730 nan 8.280 nan 0.000 0.454 110 A N 1.337 124.239 122.820 0.137 0.000 2.540 110 A HA 0.425 4.745 4.320 0.001 0.000 0.239 110 A C 1.361 179.011 177.584 0.110 0.000 1.061 110 A CA 0.426 52.524 52.037 0.102 0.000 0.758 110 A CB -0.077 18.975 19.000 0.086 0.000 0.991 110 A HN 1.144 nan 8.150 nan 0.000 0.502 111 A N 2.335 125.225 122.820 0.116 0.000 1.892 111 A HA -0.163 4.157 4.320 0.001 0.000 0.218 111 A C 1.994 179.607 177.584 0.048 0.000 1.188 111 A CA 2.059 54.177 52.037 0.135 0.000 0.631 111 A CB -0.686 18.480 19.000 0.276 0.000 0.822 111 A HN 1.452 nan 8.150 nan 0.000 0.447 112 L N 0.063 121.363 121.223 0.128 0.000 2.046 112 L HA -0.167 4.173 4.340 0.001 0.000 0.208 112 L C 2.304 179.151 176.870 -0.038 0.000 1.077 112 L CA 2.772 57.649 54.840 0.062 0.000 0.747 112 L CB -0.680 41.478 42.059 0.165 0.000 0.896 112 L HN 0.629 nan 8.230 nan 0.000 0.432 113 E N -0.887 119.321 120.200 0.013 0.000 2.085 113 E HA -0.200 4.150 4.350 0.001 0.000 0.194 113 E C 2.010 178.570 176.600 -0.066 0.000 0.994 113 E CA 1.844 58.247 56.400 0.004 0.000 0.801 113 E CB -0.037 29.703 29.700 0.067 0.000 0.743 113 E HN 0.432 nan 8.360 nan 0.000 0.453 114 V N 1.325 121.184 119.914 -0.091 0.000 2.307 114 V HA -0.253 3.867 4.120 0.001 0.000 0.245 114 V C 2.543 178.489 176.094 -0.246 0.000 1.045 114 V CA 1.805 64.009 62.300 -0.160 0.000 1.024 114 V CB -0.917 30.832 31.823 -0.124 0.000 0.651 114 V HN 0.445 nan 8.190 nan 0.000 0.449 115 A N -0.413 122.155 122.820 -0.420 0.000 1.940 115 A HA -0.263 4.058 4.320 0.001 0.000 0.219 115 A C 2.189 179.610 177.584 -0.272 0.000 1.176 115 A CA 2.007 53.705 52.037 -0.566 0.000 0.631 115 A CB -0.470 17.737 19.000 -1.323 0.000 0.814 115 A HN 0.644 nan 8.150 nan 0.000 0.446 116 E N -0.215 119.884 120.200 -0.167 0.000 2.051 116 E HA -0.162 4.188 4.350 0.001 0.000 0.192 116 E C 2.022 178.581 176.600 -0.069 0.000 0.991 116 E CA 1.252 57.615 56.400 -0.062 0.000 0.799 116 E CB -0.355 29.335 29.700 -0.016 0.000 0.748 116 E HN 0.652 nan 8.360 nan 0.000 0.449 117 L N 0.751 121.920 121.223 -0.090 0.000 2.079 117 L HA -0.208 4.132 4.340 0.001 0.000 0.210 117 L C 2.793 179.610 176.870 -0.088 0.000 1.081 117 L CA 1.023 55.810 54.840 -0.088 0.000 0.752 117 L CB -0.422 41.569 42.059 -0.114 0.000 0.896 117 L HN 0.247 nan 8.230 nan 0.000 0.433 118 M N -0.461 119.075 119.600 -0.107 0.000 2.143 118 M HA -0.278 4.203 4.480 0.001 0.000 0.258 118 M C 1.998 178.264 176.300 -0.056 0.000 1.071 118 M CA 1.914 57.161 55.300 -0.087 0.000 1.088 118 M CB 0.088 32.624 32.600 -0.107 0.000 1.360 118 M HN 0.156 nan 8.290 nan 0.000 0.404 119 I N -0.502 120.037 120.570 -0.052 0.000 2.685 119 I HA -0.109 4.062 4.170 0.001 0.000 0.251 119 I C 2.595 178.677 176.117 -0.058 0.000 1.102 119 I CA 1.687 62.963 61.300 -0.039 0.000 1.442 119 I CB -1.584 36.409 38.000 -0.012 0.000 1.194 119 I HN 0.424 nan 8.210 nan 0.000 0.448 120 T N 0.799 115.322 114.554 -0.052 0.000 2.746 120 T HA -0.121 4.229 4.350 0.001 0.000 0.267 120 T C 1.564 176.235 174.700 -0.048 0.000 1.039 120 T CA 1.472 63.541 62.100 -0.052 0.000 1.142 120 T CB -0.646 68.201 68.868 -0.035 0.000 0.866 120 T HN 0.496 nan 8.240 nan 0.000 0.444 121 I N -3.000 117.544 120.570 -0.042 0.000 4.081 121 I HA 0.578 4.748 4.170 0.001 0.000 0.333 121 I C 0.903 176.999 176.117 -0.034 0.000 1.413 121 I CA -0.318 60.963 61.300 -0.032 0.000 1.110 121 I CB 0.368 38.354 38.000 -0.023 0.000 1.082 121 I HN 0.209 nan 8.210 nan 0.000 0.402 122 S N 1.957 117.631 115.700 -0.042 0.000 3.586 122 S HA -0.202 4.268 4.470 0.001 0.000 0.309 122 S C 0.346 174.921 174.600 -0.042 0.000 1.195 122 S CA 0.925 59.103 58.200 -0.036 0.000 0.895 122 S CB -1.759 61.425 63.200 -0.026 0.000 0.983 122 S HN 0.830 nan 8.310 nan 0.000 0.563 123 D N 1.210 121.575 120.400 -0.058 0.000 2.451 123 D HA 0.048 4.688 4.640 0.001 0.000 0.254 123 D C 1.306 177.560 176.300 -0.077 0.000 1.204 123 D CA 0.189 54.143 54.000 -0.077 0.000 0.896 123 D CB 0.258 40.997 40.800 -0.102 0.000 1.136 123 D HN 0.439 nan 8.370 nan 0.000 0.499 124 N N 2.432 121.088 118.700 -0.073 0.000 2.250 124 N HA -0.103 4.638 4.740 0.001 0.000 0.181 124 N C 1.520 176.987 175.510 -0.071 0.000 1.017 124 N CA 0.841 53.855 53.050 -0.059 0.000 0.866 124 N CB -0.036 38.423 38.487 -0.047 0.000 0.985 124 N HN 0.441 nan 8.380 nan 0.000 0.429 125 T N 1.573 116.068 114.554 -0.099 0.000 2.684 125 T HA -0.108 4.243 4.350 0.001 0.000 0.267 125 T C 2.062 176.699 174.700 -0.104 0.000 1.036 125 T CA 1.498 63.535 62.100 -0.105 0.000 1.148 125 T CB -0.348 68.435 68.868 -0.141 0.000 0.863 125 T HN 0.317 nan 8.240 nan 0.000 0.436 126 A N 1.386 124.129 122.820 -0.127 0.000 1.908 126 A HA -0.167 4.153 4.320 0.001 0.000 0.218 126 A C 2.574 180.097 177.584 -0.101 0.000 1.181 126 A CA 2.271 54.228 52.037 -0.134 0.000 0.627 126 A CB -1.352 17.556 19.000 -0.153 0.000 0.818 126 A HN 0.501 nan 8.150 nan 0.000 0.445 127 T N 0.805 115.312 114.554 -0.078 0.000 2.708 127 T HA -0.144 4.207 4.350 0.001 0.000 0.266 127 T C 1.806 176.486 174.700 -0.033 0.000 1.037 127 T CA 1.472 63.542 62.100 -0.050 0.000 1.146 127 T CB -0.454 68.398 68.868 -0.028 0.000 0.865 127 T HN 0.518 nan 8.240 nan 0.000 0.435 128 N N 1.124 119.803 118.700 -0.034 0.000 2.149 128 N HA 0.007 4.748 4.740 0.001 0.000 0.188 128 N C 1.834 177.331 175.510 -0.022 0.000 1.019 128 N CA 1.045 54.081 53.050 -0.023 0.000 0.857 128 N CB -0.387 38.084 38.487 -0.026 0.000 0.997 128 N HN 0.426 nan 8.380 nan 0.000 0.426 129 M N 0.034 119.613 119.600 -0.034 0.000 2.117 129 M HA -0.099 4.382 4.480 0.001 0.000 0.262 129 M C 1.577 177.870 176.300 -0.012 0.000 1.065 129 M CA 1.107 56.394 55.300 -0.023 0.000 1.114 129 M CB -0.082 32.497 32.600 -0.034 0.000 1.361 129 M HN 0.035 nan 8.290 nan 0.000 0.408 130 I N 0.250 120.802 120.570 -0.031 0.000 2.233 130 I HA -0.207 3.963 4.170 0.001 0.000 0.243 130 I C 2.335 178.469 176.117 0.028 0.000 1.093 130 I CA 1.601 62.896 61.300 -0.008 0.000 1.380 130 I CB -1.051 36.904 38.000 -0.076 0.000 1.067 130 I HN 0.297 nan 8.210 nan 0.000 0.413 131 I N 0.994 121.572 120.570 0.014 0.000 2.163 131 I HA -0.358 3.812 4.170 0.001 0.000 0.243 131 I C 2.337 178.453 176.117 -0.002 0.000 1.085 131 I CA 2.010 63.317 61.300 0.011 0.000 1.347 131 I CB -0.447 37.558 38.000 0.008 0.000 1.044 131 I HN 0.243 nan 8.210 nan 0.000 0.408 132 D N 0.710 121.109 120.400 -0.001 0.000 2.104 132 D HA -0.278 4.362 4.640 0.001 0.000 0.194 132 D C 2.252 178.554 176.300 0.002 0.000 0.994 132 D CA 1.439 55.437 54.000 -0.004 0.000 0.830 132 D CB -0.006 40.793 40.800 -0.002 0.000 0.959 132 D HN -0.017 nan 8.370 nan 0.000 0.452 133 R N 0.065 120.576 120.500 0.018 0.000 2.120 133 R HA 0.036 4.377 4.340 0.001 0.000 0.234 133 R C 1.821 178.133 176.300 0.020 0.000 1.123 133 R CA 1.109 57.227 56.100 0.030 0.000 0.975 133 R CB -0.535 29.802 30.300 0.063 0.000 0.866 133 R HN 0.333 nan 8.270 nan 0.000 0.446 134 L N -0.820 120.415 121.223 0.021 0.000 2.627 134 L HA 0.270 4.610 4.340 0.001 0.000 0.233 134 L C 0.870 177.715 176.870 -0.042 0.000 1.144 134 L CA 0.501 55.340 54.840 -0.002 0.000 0.892 134 L CB 0.075 42.146 42.059 0.020 0.000 1.039 134 L HN 0.602 nan 8.230 nan 0.000 0.442 135 G N -0.615 108.163 108.800 -0.037 0.000 2.148 135 G HA2 -0.005 3.955 3.960 0.001 0.000 0.203 135 G HA3 -0.005 3.955 3.960 0.001 0.000 0.203 135 G C 0.523 175.387 174.900 -0.060 0.000 0.993 135 G CA -0.193 44.877 45.100 -0.050 0.000 0.661 135 G HN 0.799 nan 8.290 nan 0.000 0.518 136 G N -1.514 107.252 108.800 -0.056 0.000 2.712 136 G HA2 0.385 4.345 3.960 0.001 0.000 0.683 136 G HA3 0.385 4.345 3.960 0.001 0.000 0.683 136 G C 1.064 175.914 174.900 -0.085 0.000 1.320 136 G CA 0.810 45.876 45.100 -0.057 0.000 0.847 136 G HN 1.851 nan 8.290 nan 0.000 0.553 137 A N -0.146 122.633 122.820 -0.069 0.000 1.883 137 A HA 0.276 4.596 4.320 0.001 0.000 0.217 137 A C 3.024 180.532 177.584 -0.128 0.000 1.186 137 A CA 3.757 55.745 52.037 -0.081 0.000 0.624 137 A CB -1.065 17.913 19.000 -0.036 0.000 0.822 137 A HN 2.534 nan 8.150 nan 0.000 0.444 138 A N -0.335 122.423 122.820 -0.104 0.000 1.908 138 A HA -0.191 4.129 4.320 0.001 0.000 0.218 138 A C 1.975 179.456 177.584 -0.171 0.000 1.181 138 A CA 2.286 54.252 52.037 -0.117 0.000 0.627 138 A CB -0.555 18.395 19.000 -0.082 0.000 0.818 138 A HN 0.561 nan 8.150 nan 0.000 0.445 139 E N 0.295 120.393 120.200 -0.170 0.000 2.058 139 E HA -0.164 4.186 4.350 0.001 0.000 0.194 139 E C 1.813 178.213 176.600 -0.334 0.000 0.997 139 E CA 1.556 57.833 56.400 -0.206 0.000 0.801 139 E CB -0.445 29.160 29.700 -0.159 0.000 0.746 139 E HN 0.606 nan 8.360 nan 0.000 0.450 140 L N 0.376 121.354 121.223 -0.409 0.000 2.093 140 L HA -0.141 4.200 4.340 0.001 0.000 0.208 140 L C 2.131 178.301 176.870 -1.167 0.000 1.085 140 L CA 1.028 55.402 54.840 -0.777 0.000 0.755 140 L CB -0.554 41.098 42.059 -0.677 0.000 0.904 140 L HN 0.167 nan 8.230 nan 0.000 0.435 141 N N -0.063 118.244 118.700 -0.654 0.000 2.166 141 N HA -0.235 4.505 4.740 0.001 0.000 0.186 141 N C 1.870 177.204 175.510 -0.294 0.000 1.019 141 N CA 1.129 53.950 53.050 -0.383 0.000 0.856 141 N CB -0.250 38.151 38.487 -0.145 0.000 0.993 141 N HN 0.274 nan 8.380 nan 0.000 0.426 142 Q N 1.161 120.783 119.800 -0.297 0.000 2.084 142 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 142 Q C 1.962 177.770 176.000 -0.319 0.000 0.978 142 Q CA 1.538 57.198 55.803 -0.237 0.000 0.844 142 Q CB -0.382 28.236 28.738 -0.200 0.000 0.898 142 Q HN 0.287 nan 8.270 nan 0.000 0.426 143 Q N -0.729 118.768 119.800 -0.505 0.000 2.084 143 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 143 Q C 1.580 177.142 176.000 -0.729 0.000 0.978 143 Q CA 1.772 57.141 55.803 -0.723 0.000 0.844 143 Q CB -0.483 27.726 28.738 -0.882 0.000 0.898 143 Q HN 0.432 nan 8.270 nan 0.000 0.426 144 F N 0.731 120.387 119.950 -0.490 0.000 2.095 144 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 144 F C 2.335 178.075 175.800 -0.101 0.000 1.104 144 F CA 1.257 59.129 58.000 -0.213 0.000 1.232 144 F CB -1.207 37.750 39.000 -0.071 0.000 0.987 144 F HN 0.210 nan 8.300 nan 0.000 0.475 145 Q N 0.525 120.356 119.800 0.052 0.000 2.096 145 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 145 Q C 2.095 178.101 176.000 0.011 0.000 0.982 145 Q CA 1.527 57.348 55.803 0.029 0.000 0.850 145 Q CB -0.653 28.078 28.738 -0.011 0.000 0.901 145 Q HN 0.565 nan 8.270 nan 0.000 0.422 146 E N -0.804 119.347 120.200 -0.080 0.000 2.204 146 E HA -0.153 4.197 4.350 0.001 0.000 0.194 146 E C 1.396 178.049 176.600 0.088 0.000 0.989 146 E CA 0.441 56.805 56.400 -0.061 0.000 0.824 146 E CB -0.004 29.592 29.700 -0.173 0.000 0.756 146 E HN 0.412 nan 8.360 nan 0.000 0.477 147 W N 0.064 121.389 121.300 0.043 0.000 3.180 147 W HA 0.205 4.866 4.660 0.002 0.000 0.254 147 W C 1.287 177.812 176.519 0.009 0.000 1.318 147 W CA 1.018 58.380 57.345 0.028 0.000 1.608 147 W CB -0.100 29.384 29.460 0.040 0.000 1.124 147 W HN 0.187 nan 8.180 nan 0.000 0.694 148 G N 0.392 109.316 108.800 0.207 0.000 2.141 148 G HA2 -0.275 3.686 3.960 0.001 0.000 0.242 148 G HA3 -0.275 3.686 3.960 0.001 0.000 0.242 148 G C 0.071 175.027 174.900 0.094 0.000 0.982 148 G CA -0.343 44.826 45.100 0.115 0.000 0.662 148 G HN 0.110 nan 8.290 nan 0.000 0.527 149 L N 0.331 121.635 121.223 0.135 0.000 2.360 149 L HA 0.339 4.679 4.340 0.001 0.000 0.276 149 L C 1.391 178.305 176.870 0.074 0.000 1.121 149 L CA -0.108 54.784 54.840 0.087 0.000 0.845 149 L CB 0.822 42.936 42.059 0.093 0.000 1.143 149 L HN 0.267 nan 8.230 nan 0.000 0.452 150 E N 1.527 121.752 120.200 0.042 0.000 2.216 150 E HA 0.009 4.359 4.350 0.001 0.000 0.192 150 E C 0.451 177.075 176.600 0.042 0.000 0.973 150 E CA 0.423 56.845 56.400 0.037 0.000 0.851 150 E CB 0.453 30.166 29.700 0.022 0.000 0.804 150 E HN 0.598 nan 8.360 nan 0.000 0.477 151 N N 0.550 119.274 118.700 0.041 0.000 2.299 151 N HA 0.077 4.818 4.740 0.001 0.000 0.246 151 N C -1.012 174.529 175.510 0.052 0.000 1.254 151 N CA 0.197 53.274 53.050 0.045 0.000 0.879 151 N CB 1.662 40.174 38.487 0.042 0.000 1.214 151 N HN -0.123 nan 8.380 nan 0.000 0.510 152 T N 1.108 115.696 114.554 0.058 0.000 2.801 152 T HA 0.439 4.789 4.350 0.001 0.000 0.306 152 T C -0.133 174.675 174.700 0.180 0.000 1.020 152 T CA -0.285 61.837 62.100 0.036 0.000 0.948 152 T CB 1.530 70.316 68.868 -0.136 0.000 0.962 152 T HN -0.250 nan 8.240 nan 0.000 0.465 153 V N 5.102 125.110 119.914 0.157 0.000 2.623 153 V HA 0.457 4.577 4.120 0.001 0.000 0.304 153 V C -0.246 175.938 176.094 0.150 0.000 1.054 153 V CA -0.948 61.453 62.300 0.169 0.000 0.882 153 V CB 1.942 33.822 31.823 0.094 0.000 1.002 153 V HN 0.804 nan 8.190 nan 0.000 0.424 154 I N 4.543 125.211 120.570 0.164 0.000 2.301 154 I HA 0.339 4.510 4.170 0.001 0.000 0.292 154 I C 0.876 177.025 176.117 0.053 0.000 1.046 154 I CA -0.041 61.324 61.300 0.108 0.000 1.282 154 I CB 0.733 38.798 38.000 0.108 0.000 1.409 154 I HN 0.598 nan 8.210 nan 0.000 0.484 155 N N 4.419 123.147 118.700 0.045 0.000 2.414 155 N HA 0.159 4.900 4.740 0.001 0.000 0.177 155 N C -0.043 175.479 175.510 0.021 0.000 1.062 155 N CA 0.424 53.490 53.050 0.027 0.000 0.890 155 N CB 0.423 38.927 38.487 0.029 0.000 1.070 155 N HN 0.567 nan 8.380 nan 0.000 0.454 156 N N 0.008 118.723 118.700 0.025 0.000 2.591 156 N HA 0.367 5.108 4.740 0.001 0.000 0.263 156 N C -2.861 172.661 175.510 0.019 0.000 1.308 156 N CA -0.928 52.133 53.050 0.019 0.000 0.837 156 N CB 2.471 40.969 38.487 0.019 0.000 1.548 156 N HN -0.185 nan 8.380 nan 0.000 0.493 157 P HA 0.126 nan 4.420 nan 0.000 0.272 157 P C -0.323 176.982 177.300 0.009 0.000 1.240 157 P CA -0.083 63.022 63.100 0.008 0.000 0.791 157 P CB 0.730 32.430 31.700 0.000 0.000 0.978 158 E N 1.960 122.163 120.200 0.005 0.000 2.349 158 E HA 0.103 4.453 4.350 0.001 0.000 0.265 158 E C -1.493 175.104 176.600 -0.006 0.000 1.064 158 E CA -1.705 54.697 56.400 0.003 0.000 0.886 158 E CB -0.035 29.663 29.700 -0.003 0.000 1.036 158 E HN 0.343 nan 8.360 nan 0.000 0.413 159 P HA -0.084 nan 4.420 nan 0.000 0.237 159 P C -0.106 177.205 177.300 0.019 0.000 1.178 159 P CA 0.454 63.558 63.100 0.007 0.000 0.766 159 P CB 0.174 31.878 31.700 0.008 0.000 0.876 160 D N -0.829 119.583 120.400 0.020 0.000 2.704 160 D HA -0.176 4.464 4.640 0.001 0.000 0.232 160 D C 0.926 177.248 176.300 0.036 0.000 1.183 160 D CA 0.310 54.327 54.000 0.028 0.000 0.647 160 D CB -0.862 39.957 40.800 0.031 0.000 1.013 160 D HN -0.067 nan 8.370 nan 0.000 0.415 161 M N -0.028 119.595 119.600 0.039 0.000 2.460 161 M HA -0.060 4.420 4.480 0.001 0.000 0.263 161 M C 1.927 178.265 176.300 0.064 0.000 1.071 161 M CA 1.093 56.426 55.300 0.055 0.000 1.096 161 M CB -0.415 32.224 32.600 0.065 0.000 1.408 161 M HN 0.243 nan 8.290 nan 0.000 0.463 162 K N -0.084 120.347 120.400 0.051 0.000 2.362 162 K HA 0.051 4.372 4.320 0.001 0.000 0.200 162 K C 0.874 177.504 176.600 0.051 0.000 1.046 162 K CA 0.731 57.048 56.287 0.050 0.000 0.952 162 K CB -0.115 32.408 32.500 0.037 0.000 0.753 162 K HN 0.543 nan 8.250 nan 0.000 0.466 163 G N 1.925 110.755 108.800 0.050 0.000 2.212 163 G HA2 -0.249 3.711 3.960 0.001 0.000 0.255 163 G HA3 -0.249 3.711 3.960 0.001 0.000 0.255 163 G C 0.645 175.575 174.900 0.049 0.000 1.062 163 G CA 0.654 45.786 45.100 0.054 0.000 0.815 163 G HN 0.408 nan 8.290 nan 0.000 0.497 164 T N -2.925 111.655 114.554 0.043 0.000 3.054 164 T HA 0.127 4.478 4.350 0.001 0.000 0.259 164 T C 0.936 175.662 174.700 0.044 0.000 1.092 164 T CA 0.719 62.842 62.100 0.038 0.000 1.121 164 T CB 0.240 69.127 68.868 0.031 0.000 0.912 164 T HN 0.284 nan 8.240 nan 0.000 0.489 165 N N 2.255 120.986 118.700 0.051 0.000 2.520 165 N HA 0.381 5.121 4.740 0.001 0.000 0.273 165 N C -0.400 175.149 175.510 0.066 0.000 1.155 165 N CA 0.149 53.235 53.050 0.061 0.000 0.967 165 N CB 1.445 39.970 38.487 0.063 0.000 1.092 165 N HN 0.323 nan 8.380 nan 0.000 0.457 166 T N -0.282 114.314 114.554 0.070 0.000 2.930 166 T HA 0.701 5.052 4.350 0.001 0.000 0.290 166 T C -0.398 174.343 174.700 0.068 0.000 1.052 166 T CA -0.331 61.814 62.100 0.075 0.000 1.017 166 T CB 1.412 70.319 68.868 0.065 0.000 1.137 166 T HN 0.452 nan 8.240 nan 0.000 0.511 167 T N 0.223 114.830 114.554 0.088 0.000 2.661 167 T HA 0.663 5.013 4.350 0.001 0.000 0.305 167 T C -1.673 173.102 174.700 0.126 0.000 1.441 167 T CA -0.184 61.955 62.100 0.065 0.000 0.999 167 T CB 0.991 69.873 68.868 0.023 0.000 1.650 167 T HN 1.018 nan 8.240 nan 0.000 0.489 168 S N 0.422 116.182 115.700 0.100 0.000 2.595 168 S HA 0.663 5.133 4.470 0.001 0.000 0.281 168 S C -2.486 172.161 174.600 0.078 0.000 1.117 168 S CA -1.228 57.064 58.200 0.153 0.000 0.873 168 S CB 1.750 65.021 63.200 0.118 0.000 1.108 168 S HN 0.442 nan 8.310 nan 0.000 0.477 169 P HA -0.060 nan 4.420 nan 0.000 0.215 169 P C 1.551 178.872 177.300 0.035 0.000 1.153 169 P CA 1.048 64.170 63.100 0.037 0.000 0.853 169 P CB 0.055 31.791 31.700 0.060 0.000 0.788 170 R N -0.283 120.201 120.500 -0.027 0.000 2.096 170 R HA -0.144 4.196 4.340 0.001 0.000 0.235 170 R C 1.643 177.835 176.300 -0.180 0.000 1.127 170 R CA 1.675 57.604 56.100 -0.286 0.000 0.968 170 R CB -0.625 29.430 30.300 -0.409 0.000 0.861 170 R HN 0.067 nan 8.270 nan 0.000 0.440 171 D N 0.523 120.878 120.400 -0.075 0.000 2.092 171 D HA -0.178 4.462 4.640 0.001 0.000 0.193 171 D C 1.927 178.216 176.300 -0.018 0.000 0.994 171 D CA 1.308 55.282 54.000 -0.045 0.000 0.828 171 D CB -0.193 40.592 40.800 -0.025 0.000 0.963 171 D HN 0.235 nan 8.370 nan 0.000 0.450 172 L N 0.398 121.636 121.223 0.024 0.000 2.017 172 L HA -0.125 4.216 4.340 0.001 0.000 0.208 172 L C 2.519 179.493 176.870 0.174 0.000 1.073 172 L CA 1.287 56.205 54.840 0.129 0.000 0.745 172 L CB -0.477 41.668 42.059 0.142 0.000 0.894 172 L HN -0.022 nan 8.230 nan 0.000 0.432 173 A N -0.568 122.312 122.820 0.100 0.000 1.930 173 A HA -0.169 4.151 4.320 0.001 0.000 0.217 173 A C 2.357 180.007 177.584 0.111 0.000 1.175 173 A CA 2.211 54.327 52.037 0.132 0.000 0.627 173 A CB -0.848 18.311 19.000 0.264 0.000 0.815 173 A HN 0.396 nan 8.150 nan 0.000 0.443 174 T N 0.025 114.594 114.554 0.024 0.000 2.857 174 T HA -0.081 4.270 4.350 0.001 0.000 0.266 174 T C 1.802 176.484 174.700 -0.031 0.000 1.048 174 T CA 1.285 63.365 62.100 -0.033 0.000 1.139 174 T CB -0.306 68.497 68.868 -0.108 0.000 0.874 174 T HN 0.286 nan 8.240 nan 0.000 0.455 175 L N 0.941 122.156 121.223 -0.013 0.000 2.012 175 L HA -0.007 4.334 4.340 0.001 0.000 0.210 175 L C 2.335 179.219 176.870 0.023 0.000 1.073 175 L CA 1.832 56.629 54.840 -0.071 0.000 0.748 175 L CB -0.659 41.297 42.059 -0.171 0.000 0.891 175 L HN 0.165 nan 8.230 nan 0.000 0.431 176 M N -1.221 118.489 119.600 0.183 0.000 2.175 176 M HA -0.155 4.326 4.480 0.001 0.000 0.264 176 M C 2.080 178.396 176.300 0.027 0.000 1.063 176 M CA 1.644 57.029 55.300 0.142 0.000 1.119 176 M CB -0.583 32.040 32.600 0.038 0.000 1.377 176 M HN 0.384 nan 8.290 nan 0.000 0.415 177 L N -0.382 120.846 121.223 0.009 0.000 2.017 177 L HA -0.268 4.073 4.340 0.001 0.000 0.208 177 L C 2.125 178.954 176.870 -0.068 0.000 1.073 177 L CA 1.741 56.559 54.840 -0.036 0.000 0.745 177 L CB -0.441 41.563 42.059 -0.091 0.000 0.894 177 L HN 0.236 nan 8.230 nan 0.000 0.432 178 K N 0.024 120.373 120.400 -0.085 0.000 2.032 178 K HA -0.196 4.124 4.320 0.001 0.000 0.209 178 K C 2.031 178.574 176.600 -0.095 0.000 1.048 178 K CA 2.062 58.288 56.287 -0.101 0.000 0.927 178 K CB -0.361 32.058 32.500 -0.136 0.000 0.712 178 K HN 0.382 nan 8.250 nan 0.000 0.441 179 I N 0.603 121.116 120.570 -0.096 0.000 2.163 179 I HA -0.238 3.933 4.170 0.001 0.000 0.243 179 I C 2.519 178.604 176.117 -0.053 0.000 1.085 179 I CA 1.559 62.812 61.300 -0.078 0.000 1.347 179 I CB -0.708 37.263 38.000 -0.048 0.000 1.044 179 I HN 0.319 nan 8.210 nan 0.000 0.408 180 G N -0.216 108.560 108.800 -0.040 0.000 2.432 180 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 180 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 180 G C 1.536 176.419 174.900 -0.029 0.000 1.135 180 G CA 0.297 45.379 45.100 -0.031 0.000 0.767 180 G HN 0.298 nan 8.290 nan 0.000 0.550 181 Q N -0.163 119.615 119.800 -0.036 0.000 2.472 181 Q HA 0.120 4.460 4.340 0.001 0.000 0.208 181 Q C 1.847 177.829 176.000 -0.031 0.000 0.958 181 Q CA 0.786 56.570 55.803 -0.032 0.000 0.932 181 Q CB 0.242 28.954 28.738 -0.043 0.000 1.007 181 Q HN 0.601 nan 8.270 nan 0.000 0.508 182 G N 0.805 109.583 108.800 -0.038 0.000 2.159 182 G HA2 -0.210 3.751 3.960 0.001 0.000 0.227 182 G HA3 -0.210 3.751 3.960 0.001 0.000 0.227 182 G C -0.137 174.740 174.900 -0.038 0.000 0.986 182 G CA 0.006 45.085 45.100 -0.035 0.000 0.651 182 G HN 0.382 nan 8.290 nan 0.000 0.523 183 E N -0.762 119.407 120.200 -0.052 0.000 2.280 183 E HA 0.765 5.116 4.350 0.001 0.000 0.261 183 E C 1.552 178.101 176.600 -0.085 0.000 1.088 183 E CA -0.418 55.949 56.400 -0.055 0.000 0.915 183 E CB 1.236 30.901 29.700 -0.058 0.000 1.141 183 E HN 0.313 nan 8.360 nan 0.000 0.433 184 I N -1.992 118.536 120.570 -0.070 0.000 4.407 184 I HA -0.398 3.772 4.170 0.001 0.000 0.066 184 I C 0.093 176.194 176.117 -0.027 0.000 0.591 184 I CA 1.220 62.467 61.300 -0.089 0.000 1.050 184 I CB -0.987 36.803 38.000 -0.349 0.000 0.939 184 I HN 0.421 nan 8.210 nan 0.000 0.169 185 L N 1.648 122.841 121.223 -0.050 0.000 2.334 185 L HA 0.460 4.800 4.340 0.001 0.000 0.272 185 L C 0.803 177.664 176.870 -0.015 0.000 1.020 185 L CA -0.386 54.447 54.840 -0.012 0.000 0.812 185 L CB 1.744 43.784 42.059 -0.031 0.000 1.264 185 L HN 0.378 nan 8.230 nan 0.000 0.439 186 S N 1.212 116.912 115.700 -0.000 0.000 2.576 186 S HA 0.128 4.599 4.470 0.001 0.000 0.272 186 S C -1.916 172.665 174.600 -0.032 0.000 1.352 186 S CA -0.861 57.334 58.200 -0.008 0.000 1.021 186 S CB 0.648 63.851 63.200 0.006 0.000 0.887 186 S HN 0.436 nan 8.310 nan 0.000 0.542 187 P HA -0.132 nan 4.420 nan 0.000 0.216 187 P C 1.685 178.952 177.300 -0.055 0.000 1.153 187 P CA 1.261 64.337 63.100 -0.039 0.000 0.858 187 P CB -0.021 31.664 31.700 -0.025 0.000 0.789 188 R N -0.456 120.018 120.500 -0.043 0.000 2.091 188 R HA -0.092 4.248 4.340 0.001 0.000 0.238 188 R C 2.197 178.430 176.300 -0.112 0.000 1.136 188 R CA 2.030 58.100 56.100 -0.050 0.000 0.959 188 R CB -0.683 29.608 30.300 -0.013 0.000 0.856 188 R HN 0.055 nan 8.270 nan 0.000 0.437 189 S N 0.064 115.688 115.700 -0.127 0.000 2.387 189 S HA -0.084 4.387 4.470 0.001 0.000 0.226 189 S C 1.760 176.114 174.600 -0.410 0.000 1.026 189 S CA 1.061 59.078 58.200 -0.305 0.000 0.972 189 S CB -0.201 62.947 63.200 -0.086 0.000 0.814 189 S HN 0.383 nan 8.310 nan 0.000 0.477 190 R N 1.346 121.720 120.500 -0.209 0.000 2.081 190 R HA -0.134 4.207 4.340 0.001 0.000 0.235 190 R C 1.378 177.569 176.300 -0.181 0.000 1.131 190 R CA 1.856 57.854 56.100 -0.170 0.000 0.960 190 R CB -0.310 29.931 30.300 -0.098 0.000 0.856 190 R HN 0.219 nan 8.270 nan 0.000 0.436 191 D N -0.091 120.216 120.400 -0.155 0.000 2.123 191 D HA -0.185 4.456 4.640 0.001 0.000 0.196 191 D C 1.948 178.158 176.300 -0.151 0.000 0.992 191 D CA 1.233 55.161 54.000 -0.120 0.000 0.833 191 D CB -0.173 40.576 40.800 -0.084 0.000 0.954 191 D HN 0.269 nan 8.370 nan 0.000 0.455 192 R N 0.066 120.420 120.500 -0.244 0.000 2.075 192 R HA -0.001 4.340 4.340 0.001 0.000 0.226 192 R C 2.424 178.562 176.300 -0.270 0.000 1.114 192 R CA 0.368 56.327 56.100 -0.234 0.000 0.972 192 R CB -0.356 29.803 30.300 -0.235 0.000 0.869 192 R HN 0.125 nan 8.270 nan 0.000 0.437 193 L N 0.864 121.788 121.223 -0.498 0.000 1.990 193 L HA -0.215 4.125 4.340 0.001 0.000 0.213 193 L C 1.958 178.784 176.870 -0.072 0.000 1.072 193 L CA 1.696 56.406 54.840 -0.217 0.000 0.755 193 L CB -0.258 41.688 42.059 -0.190 0.000 0.889 193 L HN 0.249 nan 8.230 nan 0.000 0.432 194 L N -0.591 120.571 121.223 -0.102 0.000 2.056 194 L HA -0.216 4.124 4.340 0.001 0.000 0.207 194 L C 2.470 179.307 176.870 -0.056 0.000 1.078 194 L CA 1.562 56.356 54.840 -0.077 0.000 0.749 194 L CB -1.009 41.003 42.059 -0.078 0.000 0.901 194 L HN 0.476 nan 8.230 nan 0.000 0.433 195 D N 1.009 121.377 120.400 -0.052 0.000 2.092 195 D HA -0.224 4.417 4.640 0.001 0.000 0.193 195 D C 2.224 178.516 176.300 -0.012 0.000 0.994 195 D CA 1.678 55.661 54.000 -0.027 0.000 0.828 195 D CB 0.050 40.838 40.800 -0.020 0.000 0.963 195 D HN 0.303 nan 8.370 nan 0.000 0.450 196 I N 0.470 121.044 120.570 0.007 0.000 2.163 196 I HA -0.292 3.878 4.170 0.001 0.000 0.243 196 I C 2.705 178.812 176.117 -0.017 0.000 1.085 196 I CA 0.976 62.291 61.300 0.024 0.000 1.347 196 I CB -0.215 37.838 38.000 0.088 0.000 1.044 196 I HN 0.061 nan 8.210 nan 0.000 0.408 197 M N -0.426 119.152 119.600 -0.036 0.000 2.557 197 M HA -0.091 4.389 4.480 0.001 0.000 0.259 197 M C 1.926 178.164 176.300 -0.104 0.000 1.086 197 M CA 1.205 56.446 55.300 -0.099 0.000 1.096 197 M CB -0.202 32.326 32.600 -0.121 0.000 1.424 197 M HN 0.121 nan 8.290 nan 0.000 0.488 198 R N -0.192 120.279 120.500 -0.048 0.000 2.297 198 R HA 0.081 4.421 4.340 0.001 0.000 0.197 198 R C 0.963 177.256 176.300 -0.012 0.000 0.943 198 R CA 0.390 56.482 56.100 -0.012 0.000 1.038 198 R CB 0.190 30.485 30.300 -0.009 0.000 0.957 198 R HN 0.309 nan 8.270 nan 0.000 0.484 199 R N 0.764 121.245 120.500 -0.031 0.000 2.633 199 R HA 0.069 4.410 4.340 0.001 0.000 0.348 199 R C 0.151 176.428 176.300 -0.039 0.000 1.100 199 R CA -0.040 56.047 56.100 -0.022 0.000 1.068 199 R CB 0.906 31.199 30.300 -0.011 0.000 1.351 199 R HN 0.114 nan 8.270 nan 0.000 0.575 200 T N -2.240 112.267 114.554 -0.078 0.000 2.828 200 T HA 0.122 4.473 4.350 0.001 0.000 0.290 200 T C 1.267 175.945 174.700 -0.037 0.000 1.019 200 T CA -0.551 61.492 62.100 -0.095 0.000 1.031 200 T CB 1.628 70.366 68.868 -0.218 0.000 1.001 200 T HN 0.006 nan 8.240 nan 0.000 0.531 201 V N -2.061 117.836 119.914 -0.028 0.000 3.483 201 V HA 0.399 4.519 4.120 0.001 0.000 0.301 201 V C 0.327 176.428 176.094 0.012 0.000 1.389 201 V CA -0.230 62.069 62.300 -0.003 0.000 1.101 201 V CB -0.458 31.362 31.823 -0.005 0.000 0.971 201 V HN 0.917 nan 8.190 nan 0.000 0.434 202 T N 2.826 117.392 114.554 0.020 0.000 2.912 202 T HA 0.491 4.841 4.350 0.001 0.000 0.326 202 T C 0.015 174.793 174.700 0.131 0.000 1.080 202 T CA -0.221 61.907 62.100 0.048 0.000 1.000 202 T CB 0.479 69.364 68.868 0.028 0.000 1.008 202 T HN 0.403 nan 8.240 nan 0.000 0.473 203 N N 1.229 119.985 118.700 0.093 0.000 2.377 203 N HA 0.043 4.784 4.740 0.001 0.000 0.259 203 N C 1.362 176.868 175.510 -0.006 0.000 1.332 203 N CA 0.002 53.098 53.050 0.077 0.000 0.877 203 N CB 1.174 39.703 38.487 0.070 0.000 1.299 203 N HN 0.648 nan 8.380 nan 0.000 0.501 204 T N -2.364 112.192 114.554 0.003 0.000 3.129 204 T HA 0.265 4.616 4.350 0.001 0.000 0.251 204 T C 1.438 176.119 174.700 -0.031 0.000 1.117 204 T CA 0.241 62.330 62.100 -0.017 0.000 1.034 204 T CB 0.367 69.231 68.868 -0.007 0.000 0.968 204 T HN 0.013 nan 8.240 nan 0.000 0.526 205 L N -0.517 120.680 121.223 -0.044 0.000 2.675 205 L HA 0.449 4.789 4.340 0.001 0.000 0.190 205 L C 2.306 179.130 176.870 -0.076 0.000 1.372 205 L CA -0.484 54.328 54.840 -0.046 0.000 2.736 205 L CB -0.583 41.460 42.059 -0.028 0.000 2.582 205 L HN 0.002 nan 8.230 nan 0.000 1.043 206 L N 0.499 121.656 121.223 -0.111 0.000 2.013 206 L HA -0.175 4.166 4.340 0.001 0.000 0.212 206 L C -0.488 176.295 176.870 -0.146 0.000 1.073 206 L CA 1.672 56.449 54.840 -0.106 0.000 0.753 206 L CB -1.708 40.272 42.059 -0.131 0.000 0.890 206 L HN 0.319 nan 8.230 nan 0.000 0.432 207 P HA -0.125 nan 4.420 nan 0.000 0.220 207 P C 1.230 178.446 177.300 -0.140 0.000 1.148 207 P CA 1.473 64.445 63.100 -0.214 0.000 0.803 207 P CB -0.010 31.541 31.700 -0.249 0.000 0.782 208 A N -0.308 122.445 122.820 -0.111 0.000 2.168 208 A HA 0.112 4.433 4.320 0.001 0.000 0.215 208 A C 2.141 179.671 177.584 -0.091 0.000 1.152 208 A CA 1.406 53.391 52.037 -0.087 0.000 0.716 208 A CB -1.405 17.558 19.000 -0.062 0.000 0.794 208 A HN 0.292 nan 8.150 nan 0.000 0.465 209 G N -0.778 107.970 108.800 -0.087 0.000 3.088 209 G HA2 0.398 4.358 3.960 0.001 0.000 0.217 209 G HA3 0.398 4.358 3.960 0.001 0.000 0.217 209 G C 0.405 175.195 174.900 -0.183 0.000 1.159 209 G CA -0.293 44.753 45.100 -0.089 0.000 0.760 209 G HN 0.371 nan 8.290 nan 0.000 0.550 210 L N 0.726 121.785 121.223 -0.273 0.000 2.399 210 L HA 0.573 4.913 4.340 0.001 0.000 0.266 210 L C 1.218 177.660 176.870 -0.713 0.000 1.114 210 L CA -0.920 53.538 54.840 -0.636 0.000 0.804 210 L CB 1.033 42.868 42.059 -0.374 0.000 1.146 210 L HN 0.084 nan 8.230 nan 0.000 0.451 211 G N 0.678 108.725 108.800 -1.255 0.000 2.616 211 G HA2 0.243 4.204 3.960 0.001 0.000 0.268 211 G HA3 0.243 4.204 3.960 0.001 0.000 0.268 211 G C -0.525 174.237 174.900 -0.229 0.000 1.213 211 G CA -0.718 44.077 45.100 -0.509 0.000 0.926 211 G HN 0.741 nan 8.290 nan 0.000 0.523 212 K N -0.836 119.514 120.400 -0.083 0.000 2.448 212 K HA 0.427 4.748 4.320 0.001 0.000 0.278 212 K C 1.007 177.612 176.600 0.010 0.000 1.009 212 K CA 0.307 56.573 56.287 -0.035 0.000 0.995 212 K CB 0.688 33.179 32.500 -0.015 0.000 0.917 212 K HN 1.361 nan 8.250 nan 0.000 0.481 213 G N 1.302 110.105 108.800 0.006 0.000 2.241 213 G HA2 -0.313 3.647 3.960 0.001 0.000 0.244 213 G HA3 -0.313 3.647 3.960 0.001 0.000 0.244 213 G C 0.297 175.226 174.900 0.048 0.000 0.998 213 G CA -0.023 45.095 45.100 0.029 0.000 0.621 213 G HN 1.069 nan 8.290 nan 0.000 0.519 214 A N 0.452 123.307 122.820 0.059 0.000 2.386 214 A HA 0.738 5.058 4.320 0.001 0.000 0.248 214 A C 0.793 178.391 177.584 0.024 0.000 1.082 214 A CA 1.375 53.468 52.037 0.093 0.000 0.789 214 A CB 0.367 19.469 19.000 0.170 0.000 1.025 214 A HN 1.820 nan 8.150 nan 0.000 0.490 215 T N -0.861 113.704 114.554 0.018 0.000 2.924 215 T HA 0.709 5.059 4.350 0.001 0.000 0.291 215 T C -0.499 174.181 174.700 -0.035 0.000 1.045 215 T CA -0.558 61.536 62.100 -0.010 0.000 1.015 215 T CB 1.314 70.178 68.868 -0.007 0.000 1.103 215 T HN 1.017 nan 8.240 nan 0.000 0.496 216 I N 0.762 121.313 120.570 -0.031 0.000 2.610 216 I HA 0.633 4.804 4.170 0.001 0.000 0.289 216 I C -1.194 174.950 176.117 0.044 0.000 1.163 216 I CA -1.120 60.154 61.300 -0.044 0.000 1.044 216 I CB 1.591 39.522 38.000 -0.116 0.000 1.251 216 I HN 1.056 nan 8.210 nan 0.000 0.424 217 A N 6.378 129.193 122.820 -0.009 0.000 2.252 217 A HA 0.747 5.067 4.320 0.001 0.000 0.309 217 A C -0.871 176.692 177.584 -0.036 0.000 1.285 217 A CA 0.020 52.038 52.037 -0.031 0.000 0.900 217 A CB -0.152 18.790 19.000 -0.098 0.000 1.157 217 A HN 0.980 nan 8.150 nan 0.000 0.536 218 H N -0.396 118.566 119.070 -0.179 0.000 2.981 218 H HA 0.832 5.388 4.556 0.000 0.000 0.327 218 H C -1.171 174.065 175.328 -0.153 0.000 1.342 218 H CA -1.047 54.875 56.048 -0.209 0.000 1.123 218 H CB 1.267 30.936 29.762 -0.154 0.000 1.851 218 H HN 0.410 nan 8.280 nan 0.000 0.531 219 K N 1.140 121.408 120.400 -0.220 0.000 2.535 219 K HA 0.357 4.678 4.320 0.001 0.000 0.250 219 K C -1.065 175.521 176.600 -0.024 0.000 0.948 219 K CA -0.148 56.027 56.287 -0.187 0.000 0.796 219 K CB 1.847 34.308 32.500 -0.066 0.000 1.216 219 K HN 0.935 nan 8.250 nan 0.000 0.432 220 T N 0.045 114.591 114.554 -0.014 0.000 2.899 220 T HA 0.781 5.132 4.350 0.001 0.000 0.284 220 T C 0.376 175.081 174.700 0.008 0.000 1.004 220 T CA -0.588 61.535 62.100 0.038 0.000 1.043 220 T CB 1.483 70.383 68.868 0.054 0.000 1.013 220 T HN 0.578 nan 8.240 nan 0.000 0.518 221 G N 0.291 109.094 108.800 0.005 0.000 2.682 221 G HA2 0.541 4.501 3.960 0.001 0.000 0.300 221 G HA3 0.541 4.501 3.960 0.001 0.000 0.300 221 G C -1.999 172.894 174.900 -0.012 0.000 1.391 221 G CA -0.658 44.442 45.100 -0.001 0.000 0.990 221 G HN 0.796 nan 8.290 nan 0.000 0.501 222 D N 1.209 121.600 120.400 -0.017 0.000 2.764 222 D HA 0.212 4.852 4.640 0.001 0.000 0.227 222 D C 0.596 176.871 176.300 -0.040 0.000 1.347 222 D CA -0.604 53.373 54.000 -0.038 0.000 0.953 222 D CB 1.343 42.115 40.800 -0.047 0.000 1.476 222 D HN 0.448 nan 8.370 nan 0.000 0.585 223 I N 1.211 121.753 120.570 -0.047 0.000 3.856 223 I HA 0.603 4.773 4.170 0.001 0.000 0.330 223 I C 1.089 177.134 176.117 -0.119 0.000 1.546 223 I CA -0.109 61.171 61.300 -0.033 0.000 1.132 223 I CB 0.430 38.442 38.000 0.020 0.000 1.157 223 I HN 0.525 nan 8.210 nan 0.000 0.440 224 G N 3.691 112.319 108.800 -0.287 0.000 3.757 224 G HA2 -0.372 3.589 3.960 0.001 0.000 0.215 224 G HA3 -0.372 3.589 3.960 0.001 0.000 0.215 224 G C 0.822 175.447 174.900 -0.457 0.000 1.411 224 G CA 0.560 45.200 45.100 -0.767 0.000 0.896 224 G HN 0.631 nan 8.290 nan 0.000 0.581 225 I N -0.095 120.376 120.570 -0.164 0.000 3.793 225 I HA 0.593 4.764 4.170 0.001 0.000 0.315 225 I C 0.104 176.230 176.117 0.015 0.000 1.275 225 I CA -0.043 61.251 61.300 -0.010 0.000 1.214 225 I CB 0.237 38.296 38.000 0.098 0.000 1.018 225 I HN 0.144 nan 8.210 nan 0.000 0.439 226 V N 1.446 121.356 119.914 -0.007 0.000 2.733 226 V HA 0.503 4.623 4.120 0.001 0.000 0.306 226 V C -0.603 175.480 176.094 -0.020 0.000 1.084 226 V CA -0.716 61.600 62.300 0.027 0.000 0.905 226 V CB 2.385 34.258 31.823 0.084 0.000 1.010 226 V HN 0.073 nan 8.190 nan 0.000 0.424 227 V N 3.257 123.153 119.914 -0.028 0.000 2.876 227 V HA 1.066 5.187 4.120 0.001 0.000 0.312 227 V C 0.058 176.114 176.094 -0.064 0.000 1.085 227 V CA 0.630 62.903 62.300 -0.045 0.000 0.945 227 V CB 1.979 33.773 31.823 -0.049 0.000 1.017 227 V HN 1.228 nan 8.190 nan 0.000 0.428 228 G N 3.337 112.103 108.800 -0.056 0.000 2.550 228 G HA2 0.608 4.569 3.960 0.001 0.000 0.293 228 G HA3 0.608 4.569 3.960 0.001 0.000 0.293 228 G C -2.270 172.608 174.900 -0.036 0.000 1.402 228 G CA -0.246 44.808 45.100 -0.077 0.000 0.784 228 G HN 0.837 nan 8.290 nan 0.000 0.482 229 D N -1.365 119.011 120.400 -0.041 0.000 2.745 229 D HA 0.674 5.314 4.640 0.001 0.000 0.221 229 D C -0.783 175.496 176.300 -0.036 0.000 1.237 229 D CA 0.466 54.466 54.000 -0.000 0.000 0.781 229 D CB 1.949 42.756 40.800 0.012 0.000 1.575 229 D HN 1.081 nan 8.370 nan 0.000 0.482 230 A N 1.008 123.814 122.820 -0.022 0.000 2.520 230 A HA 0.967 5.288 4.320 0.001 0.000 0.298 230 A C -0.161 177.341 177.584 -0.136 0.000 1.051 230 A CA 0.163 52.150 52.037 -0.082 0.000 0.690 230 A CB 1.795 20.772 19.000 -0.037 0.000 1.281 230 A HN 0.905 nan 8.150 nan 0.000 0.402 231 G N -0.392 108.304 108.800 -0.175 0.000 2.348 231 G HA2 0.571 4.532 3.960 0.001 0.000 0.296 231 G HA3 0.571 4.532 3.960 0.001 0.000 0.296 231 G C -1.558 173.230 174.900 -0.187 0.000 1.258 231 G CA -0.095 44.872 45.100 -0.223 0.000 0.868 231 G HN 1.236 nan 8.290 nan 0.000 0.488 232 M N 1.072 120.561 119.600 -0.185 0.000 2.190 232 M HA 0.666 5.147 4.480 0.001 0.000 0.312 232 M C -1.205 174.965 176.300 -0.216 0.000 0.990 232 M CA -0.583 54.613 55.300 -0.175 0.000 0.927 232 M CB 1.989 34.508 32.600 -0.135 0.000 1.571 232 M HN 0.335 nan 8.290 nan 0.000 0.427 233 V N 4.400 124.084 119.914 -0.384 0.000 2.394 233 V HA 0.403 4.523 4.120 0.001 0.000 0.282 233 V C -0.634 175.299 176.094 -0.268 0.000 1.031 233 V CA -0.641 61.398 62.300 -0.436 0.000 0.881 233 V CB 1.521 32.776 31.823 -0.946 0.000 0.982 233 V HN 0.715 nan 8.190 nan 0.000 0.451 234 D N 5.563 125.901 120.400 -0.103 0.000 2.349 234 D HA 0.467 5.107 4.640 0.001 0.000 0.232 234 D C -0.189 176.145 176.300 0.056 0.000 1.071 234 D CA -0.138 53.850 54.000 -0.021 0.000 0.832 234 D CB 1.764 42.555 40.800 -0.016 0.000 1.086 234 D HN 0.398 nan 8.370 nan 0.000 0.504 235 M N 2.452 122.109 119.600 0.097 0.000 2.342 235 M HA 0.221 4.702 4.480 0.001 0.000 0.332 235 M C -1.413 174.947 176.300 0.100 0.000 1.166 235 M CA -1.794 53.600 55.300 0.156 0.000 1.086 235 M CB 1.368 34.032 32.600 0.105 0.000 1.541 235 M HN 0.001 nan 8.290 nan 0.000 0.462 236 P HA -0.115 nan 4.420 nan 0.000 0.222 236 P C 0.390 177.719 177.300 0.048 0.000 1.147 236 P CA 1.200 64.344 63.100 0.074 0.000 0.790 236 P CB -0.336 31.415 31.700 0.084 0.000 0.780 237 N N -0.666 118.060 118.700 0.043 0.000 2.571 237 N HA 0.010 4.750 4.740 0.001 0.000 0.189 237 N C 1.312 176.827 175.510 0.008 0.000 1.154 237 N CA 1.120 54.181 53.050 0.017 0.000 0.907 237 N CB -1.107 37.381 38.487 0.002 0.000 0.977 237 N HN 0.212 nan 8.380 nan 0.000 0.449 238 G N -1.379 107.430 108.800 0.015 0.000 2.213 238 G HA2 -0.281 3.680 3.960 0.001 0.000 0.236 238 G HA3 -0.281 3.680 3.960 0.001 0.000 0.236 238 G C -0.252 174.651 174.900 0.004 0.000 0.991 238 G CA 0.066 45.170 45.100 0.007 0.000 0.629 238 G HN 0.490 nan 8.290 nan 0.000 0.517 239 Q N 0.010 119.812 119.800 0.004 0.000 2.299 239 Q HA 0.548 4.888 4.340 0.001 0.000 0.246 239 Q C 0.297 176.321 176.000 0.039 0.000 0.935 239 Q CA -0.183 55.619 55.803 -0.001 0.000 0.887 239 Q CB 1.220 29.934 28.738 -0.040 0.000 1.223 239 Q HN 0.441 nan 8.270 nan 0.000 0.439 240 R N 1.810 122.335 120.500 0.040 0.000 2.534 240 R HA 0.424 4.764 4.340 0.001 0.000 0.301 240 R C -1.729 174.656 176.300 0.142 0.000 0.961 240 R CA -0.416 55.714 56.100 0.049 0.000 0.871 240 R CB 0.990 31.300 30.300 0.017 0.000 1.170 240 R HN 0.667 nan 8.270 nan 0.000 0.446 241 Y N 1.260 121.592 120.300 0.053 0.000 2.581 241 Y HA 0.658 5.208 4.550 0.000 0.000 0.345 241 Y C -1.194 174.791 175.900 0.142 0.000 1.036 241 Y CA -1.299 56.868 58.100 0.112 0.000 1.042 241 Y CB 1.122 39.690 38.460 0.181 0.000 1.289 241 Y HN 0.284 nan 8.280 nan 0.000 0.471 242 V N -0.156 119.984 119.914 0.377 0.000 2.732 242 V HA 1.045 5.166 4.120 0.001 0.000 0.310 242 V C -0.457 175.773 176.094 0.227 0.000 1.053 242 V CA -0.536 61.879 62.300 0.193 0.000 0.957 242 V CB 0.934 32.849 31.823 0.153 0.000 1.018 242 V HN 1.555 nan 8.190 nan 0.000 0.452 243 A N 2.442 125.232 122.820 -0.051 0.000 2.488 243 A HA 1.019 5.340 4.320 0.001 0.000 0.298 243 A C -0.441 176.906 177.584 -0.395 0.000 1.044 243 A CA -0.145 51.584 52.037 -0.513 0.000 0.693 243 A CB 1.618 20.393 19.000 -0.376 0.000 1.272 243 A HN 2.519 nan 8.150 nan 0.000 0.402 244 A N 1.813 124.345 122.820 -0.481 0.000 2.488 244 A HA 0.834 5.155 4.320 0.001 0.000 0.298 244 A C -0.925 176.542 177.584 -0.194 0.000 1.044 244 A CA -0.146 51.761 52.037 -0.217 0.000 0.693 244 A CB 1.345 20.306 19.000 -0.066 0.000 1.272 244 A HN 1.711 nan 8.150 nan 0.000 0.402 245 M N 3.229 122.745 119.600 -0.140 0.000 2.371 245 M HA 0.698 5.178 4.480 0.001 0.000 0.287 245 M C -2.026 174.152 176.300 -0.204 0.000 1.149 245 M CA -0.494 54.736 55.300 -0.118 0.000 0.929 245 M CB 1.815 34.403 32.600 -0.020 0.000 1.683 245 M HN 0.675 nan 8.290 nan 0.000 0.470 246 M N 4.363 123.726 119.600 -0.395 0.000 2.464 246 M HA 0.649 5.130 4.480 0.001 0.000 0.308 246 M C -1.448 174.512 176.300 -0.566 0.000 1.127 246 M CA -0.838 54.101 55.300 -0.601 0.000 0.913 246 M CB 1.918 33.849 32.600 -1.116 0.000 1.689 246 M HN 0.482 nan 8.290 nan 0.000 0.445 247 V N 2.587 122.347 119.914 -0.256 0.000 2.524 247 V HA 0.369 4.490 4.120 0.001 0.000 0.297 247 V C -0.217 175.928 176.094 0.085 0.000 1.035 247 V CA -1.040 61.240 62.300 -0.033 0.000 0.867 247 V CB 2.146 33.959 31.823 -0.017 0.000 1.004 247 V HN 0.741 nan 8.190 nan 0.000 0.426 248 K N 5.250 125.790 120.400 0.234 0.000 2.298 248 K HA 0.689 5.009 4.320 0.001 0.000 0.280 248 K C -0.020 176.642 176.600 0.103 0.000 1.032 248 K CA -0.478 55.918 56.287 0.181 0.000 0.958 248 K CB 1.024 33.642 32.500 0.197 0.000 0.978 248 K HN 0.830 nan 8.250 nan 0.000 0.472 249 R N 1.375 121.916 120.500 0.068 0.000 2.734 249 R HA 0.457 4.798 4.340 0.001 0.000 0.271 249 R C -3.160 173.170 176.300 0.051 0.000 1.021 249 R CA -2.219 53.909 56.100 0.047 0.000 0.893 249 R CB 0.426 30.739 30.300 0.021 0.000 1.244 249 R HN 0.224 nan 8.270 nan 0.000 0.464 250 P HA -0.095 nan 4.420 nan 0.000 0.267 250 P C -1.046 176.309 177.300 0.092 0.000 1.200 250 P CA -0.049 63.100 63.100 0.082 0.000 0.772 250 P CB 0.147 31.890 31.700 0.071 0.000 0.855 251 Y N 3.170 123.484 120.300 0.024 0.000 2.865 251 Y HA -0.199 4.350 4.550 -0.001 0.000 0.338 251 Y C 1.144 177.056 175.900 0.020 0.000 1.269 251 Y CA 1.207 59.321 58.100 0.023 0.000 1.585 251 Y CB -0.622 37.850 38.460 0.020 0.000 1.224 251 Y HN 0.441 nan 8.280 nan 0.000 0.554 252 N N 1.925 120.425 118.700 -0.334 0.000 2.713 252 N HA -0.296 4.444 4.740 0.001 0.000 0.251 252 N C -0.969 174.516 175.510 -0.042 0.000 1.117 252 N CA 1.383 54.327 53.050 -0.177 0.000 0.770 252 N CB -1.253 37.191 38.487 -0.072 0.000 1.137 252 N HN 0.678 nan 8.380 nan 0.000 0.566 253 D N 0.559 120.948 120.400 -0.018 0.000 2.412 253 D HA 0.036 4.677 4.640 0.001 0.000 0.257 253 D C -1.022 175.276 176.300 -0.005 0.000 1.217 253 D CA -1.324 52.680 54.000 0.008 0.000 0.897 253 D CB 0.864 41.675 40.800 0.018 0.000 1.132 253 D HN 0.168 nan 8.370 nan 0.000 0.493 254 P HA -0.098 nan 4.420 nan 0.000 0.225 254 P C 1.116 178.414 177.300 -0.003 0.000 1.148 254 P CA 0.683 63.780 63.100 -0.004 0.000 0.779 254 P CB 0.328 32.029 31.700 0.001 0.000 0.780 255 R N -0.206 120.296 120.500 0.003 0.000 2.105 255 R HA -0.059 4.282 4.340 0.001 0.000 0.239 255 R C 2.650 178.952 176.300 0.002 0.000 1.135 255 R CA 1.576 57.678 56.100 0.004 0.000 0.967 255 R CB -1.259 29.047 30.300 0.010 0.000 0.861 255 R HN 0.249 nan 8.270 nan 0.000 0.442 256 G N 0.052 108.852 108.800 0.001 0.000 2.402 256 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 256 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 256 G C 1.429 176.323 174.900 -0.010 0.000 1.162 256 G CA 0.726 45.825 45.100 -0.001 0.000 0.777 256 G HN 0.221 nan 8.290 nan 0.000 0.539 257 S N 0.500 116.191 115.700 -0.015 0.000 2.368 257 S HA -0.091 4.379 4.470 0.001 0.000 0.225 257 S C 2.176 176.768 174.600 -0.013 0.000 1.030 257 S CA 1.510 59.700 58.200 -0.017 0.000 0.999 257 S CB -0.182 63.006 63.200 -0.020 0.000 0.844 257 S HN 0.483 nan 8.310 nan 0.000 0.459 258 E N 1.423 121.617 120.200 -0.010 0.000 2.110 258 E HA -0.108 4.242 4.350 0.001 0.000 0.193 258 E C 1.868 178.464 176.600 -0.008 0.000 0.988 258 E CA 0.668 57.062 56.400 -0.010 0.000 0.804 258 E CB -0.453 29.242 29.700 -0.008 0.000 0.745 258 E HN 0.346 nan 8.360 nan 0.000 0.458 259 L N 0.288 121.509 121.223 -0.003 0.000 2.046 259 L HA -0.087 4.253 4.340 0.001 0.000 0.208 259 L C 2.153 179.027 176.870 0.006 0.000 1.077 259 L CA 1.630 56.470 54.840 0.001 0.000 0.747 259 L CB -0.403 41.661 42.059 0.008 0.000 0.896 259 L HN 0.263 nan 8.230 nan 0.000 0.432 260 I N -0.870 119.703 120.570 0.005 0.000 2.208 260 I HA -0.327 3.844 4.170 0.001 0.000 0.245 260 I C 2.619 178.748 176.117 0.020 0.000 1.097 260 I CA 1.294 62.605 61.300 0.018 0.000 1.363 260 I CB -0.426 37.574 38.000 0.000 0.000 1.051 260 I HN 0.253 nan 8.210 nan 0.000 0.413 261 R N 0.417 120.916 120.500 -0.001 0.000 2.091 261 R HA -0.198 4.142 4.340 0.001 0.000 0.238 261 R C 2.329 178.621 176.300 -0.014 0.000 1.136 261 R CA 1.446 57.540 56.100 -0.011 0.000 0.959 261 R CB -0.345 29.942 30.300 -0.022 0.000 0.856 261 R HN 0.525 nan 8.270 nan 0.000 0.437 262 Q N -0.026 119.764 119.800 -0.016 0.000 2.079 262 Q HA -0.094 4.247 4.340 0.001 0.000 0.200 262 Q C 2.251 178.226 176.000 -0.042 0.000 0.974 262 Q CA 1.300 57.085 55.803 -0.029 0.000 0.840 262 Q CB 0.066 28.788 28.738 -0.026 0.000 0.898 262 Q HN 0.162 nan 8.270 nan 0.000 0.430 263 V N 0.314 120.212 119.914 -0.026 0.000 2.343 263 V HA -0.254 3.866 4.120 0.001 0.000 0.247 263 V C 2.339 178.382 176.094 -0.084 0.000 1.051 263 V CA 1.864 64.128 62.300 -0.060 0.000 1.036 263 V CB -0.554 31.271 31.823 0.004 0.000 0.654 263 V HN 0.344 nan 8.190 nan 0.000 0.451 264 S N -0.408 115.315 115.700 0.039 0.000 2.359 264 S HA -0.290 4.181 4.470 0.001 0.000 0.224 264 S C 2.226 176.838 174.600 0.021 0.000 1.035 264 S CA 2.224 60.487 58.200 0.105 0.000 1.018 264 S CB -0.301 62.969 63.200 0.117 0.000 0.876 264 S HN 0.568 nan 8.310 nan 0.000 0.448 265 R N -0.085 120.404 120.500 -0.019 0.000 2.075 265 R HA 0.014 4.355 4.340 0.001 0.000 0.232 265 R C 2.489 178.751 176.300 -0.063 0.000 1.126 265 R CA 1.758 57.843 56.100 -0.025 0.000 0.963 265 R CB -0.302 29.973 30.300 -0.041 0.000 0.858 265 R HN 0.455 nan 8.270 nan 0.000 0.435 266 M N -0.269 119.253 119.600 -0.130 0.000 2.108 266 M HA -0.190 4.291 4.480 0.001 0.000 0.261 266 M C 2.148 178.249 176.300 -0.331 0.000 1.066 266 M CA 1.575 56.758 55.300 -0.194 0.000 1.107 266 M CB -0.058 32.422 32.600 -0.200 0.000 1.356 266 M HN 0.051 nan 8.290 nan 0.000 0.406 267 V N -1.269 118.353 119.914 -0.486 0.000 2.379 267 V HA -0.254 3.866 4.120 0.001 0.000 0.245 267 V C 2.049 177.641 176.094 -0.837 0.000 1.044 267 V CA 1.619 63.389 62.300 -0.884 0.000 1.036 267 V CB -0.863 30.174 31.823 -1.310 0.000 0.664 267 V HN 0.395 nan 8.190 nan 0.000 0.453 268 Y N 1.145 121.173 120.300 -0.453 0.000 2.128 268 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 268 Y C 2.707 178.506 175.900 -0.167 0.000 1.154 268 Y CA 2.099 60.082 58.100 -0.196 0.000 1.149 268 Y CB -0.151 38.316 38.460 0.011 0.000 0.976 268 Y HN 0.286 nan 8.280 nan 0.000 0.505 269 Q N -0.523 119.286 119.800 0.017 0.000 2.119 269 Q HA -0.166 4.174 4.340 0.001 0.000 0.201 269 Q C 2.510 178.436 176.000 -0.123 0.000 0.972 269 Q CA 1.177 56.977 55.803 -0.005 0.000 0.847 269 Q CB -0.341 28.396 28.738 -0.001 0.000 0.903 269 Q HN 0.603 nan 8.270 nan 0.000 0.433 270 A N 0.706 123.378 122.820 -0.247 0.000 1.883 270 A HA -0.181 4.140 4.320 0.001 0.000 0.217 270 A C 1.690 179.212 177.584 -0.103 0.000 1.186 270 A CA 1.303 53.199 52.037 -0.234 0.000 0.624 270 A CB -0.649 18.121 19.000 -0.384 0.000 0.822 270 A HN 0.295 nan 8.150 nan 0.000 0.444 271 F N 0.765 120.540 119.950 -0.292 0.000 2.234 271 F HA -0.059 4.468 4.527 0.000 0.000 0.299 271 F C 2.436 178.077 175.800 -0.265 0.000 1.087 271 F CA 0.887 58.700 58.000 -0.311 0.000 1.340 271 F CB -0.792 37.948 39.000 -0.434 0.000 1.031 271 F HN 0.629 nan 8.300 nan 0.000 0.500 272 E N 1.258 121.398 120.200 -0.100 0.000 2.285 272 E HA -0.150 4.201 4.350 0.001 0.000 0.194 272 E C 1.549 178.126 176.600 -0.038 0.000 0.997 272 E CA 0.893 57.237 56.400 -0.094 0.000 0.845 272 E CB -0.417 29.223 29.700 -0.100 0.000 0.782 272 E HN 0.476 nan 8.360 nan 0.000 0.491 273 K N 0.757 121.137 120.400 -0.033 0.000 2.358 273 K HA 0.152 4.472 4.320 0.001 0.000 0.197 273 K C 1.607 178.192 176.600 -0.025 0.000 1.025 273 K CA -0.060 56.212 56.287 -0.025 0.000 1.104 273 K CB 0.237 32.720 32.500 -0.028 0.000 0.855 273 K HN 0.155 nan 8.250 nan 0.000 0.531 274 L N 2.166 123.377 121.223 -0.020 0.000 2.509 274 L HA 0.055 4.395 4.340 0.001 0.000 0.222 274 L C 0.358 177.206 176.870 -0.036 0.000 1.123 274 L CA -0.016 54.809 54.840 -0.024 0.000 0.856 274 L CB 0.298 42.351 42.059 -0.011 0.000 0.985 274 L HN 0.167 nan 8.230 nan 0.000 0.456 275 S N 0.131 115.809 115.700 -0.037 0.000 2.411 275 S HA 0.411 4.882 4.470 0.001 0.000 0.304 275 S C -1.760 172.824 174.600 -0.027 0.000 1.098 275 S CA -1.468 56.710 58.200 -0.038 0.000 1.068 275 S CB -0.154 63.021 63.200 -0.041 0.000 1.032 275 S HN 0.014 nan 8.310 nan 0.000 0.511 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 276 P CB 0.000 31.689 31.700 -0.019 0.000 0.726