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 1ulu_1_D DATA FIRST_RESID 2 DATA SEQUENCE LTVDLSGKKA LVXGVTNQRS LGFAIAAKLK EAGAEVALSY QAERLRPEAE DATA SEQUENCE KLAEALGGAL LFRADVTQDE ELDALFAGVK EAFGGLDYLV HAIAFAPREA DATA SEQUENCE XEGRYIDTRR QDWLLALEVS AYSLVAVARR AEPLLREGGG IVTLTYYASE DATA SEQUENCE KVVPKYNVXA IAKAALEASV RYLAYELGPK GVRVNAISAG PVRXXXXXXX DATA SEQUENCE XXXXKXYDRV AQTAPLRRNI TQEEVGNLGL FLLSPLASGI TGEVVYVDAG DATA SEQUENCE YHIXGXEL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.880 176.870 0.017 0.000 1.165 2 L CA 0.000 54.850 54.840 0.016 0.000 0.813 2 L CB 0.000 42.072 42.059 0.021 0.000 0.961 3 T N 0.610 115.175 114.554 0.018 0.000 2.861 3 T HA 0.749 5.099 4.350 0.000 0.000 0.287 3 T C -0.926 173.787 174.700 0.021 0.000 1.003 3 T CA -0.727 61.384 62.100 0.017 0.000 0.977 3 T CB 1.871 70.747 68.868 0.013 0.000 0.996 3 T HN 0.294 nan 8.240 nan 0.000 0.448 4 V N 3.095 123.022 119.914 0.022 0.000 2.311 4 V HA 0.460 4.580 4.120 0.000 0.000 0.275 4 V C -0.465 175.639 176.094 0.017 0.000 1.022 4 V CA -0.578 61.736 62.300 0.022 0.000 0.830 4 V CB 0.865 32.703 31.823 0.025 0.000 1.012 4 V HN 1.067 nan 8.190 nan 0.000 0.452 5 D N 4.739 125.150 120.400 0.018 0.000 2.453 5 D HA 0.403 5.043 4.640 0.000 0.000 0.238 5 D C 0.292 176.608 176.300 0.026 0.000 1.088 5 D CA -0.318 53.692 54.000 0.017 0.000 0.854 5 D CB 1.224 42.031 40.800 0.012 0.000 1.076 5 D HN 0.428 nan 8.370 nan 0.000 0.533 6 L N 2.839 124.083 121.223 0.034 0.000 2.848 6 L HA 0.209 4.549 4.340 0.000 0.000 0.240 6 L C 0.586 177.474 176.870 0.029 0.000 1.232 6 L CA -0.476 54.402 54.840 0.064 0.000 1.031 6 L CB -0.383 41.748 42.059 0.119 0.000 1.338 6 L HN 0.347 nan 8.230 nan 0.000 0.509 7 S N -0.373 115.330 115.700 0.006 0.000 2.549 7 S HA 0.394 4.864 4.470 0.000 0.000 0.286 7 S C 1.341 175.921 174.600 -0.034 0.000 1.314 7 S CA 0.290 58.480 58.200 -0.015 0.000 1.062 7 S CB 1.374 64.567 63.200 -0.012 0.000 0.865 7 S HN 0.583 nan 8.310 nan 0.000 0.498 8 G N 1.446 110.209 108.800 -0.061 0.000 2.217 8 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 8 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 8 G C -0.018 174.800 174.900 -0.137 0.000 0.990 8 G CA 0.070 45.119 45.100 -0.085 0.000 0.627 8 G HN 0.718 nan 8.290 nan 0.000 0.522 9 K N 0.771 121.092 120.400 -0.132 0.000 2.174 9 K HA 0.573 4.893 4.320 0.000 0.000 0.275 9 K C 0.068 176.484 176.600 -0.307 0.000 1.015 9 K CA -0.239 55.916 56.287 -0.220 0.000 0.933 9 K CB 1.200 33.642 32.500 -0.098 0.000 1.025 9 K HN 0.109 nan 8.250 nan 0.000 0.463 10 K N 1.004 121.140 120.400 -0.440 0.000 2.323 10 K HA 0.569 4.889 4.320 0.000 0.000 0.259 10 K C -0.768 175.659 176.600 -0.289 0.000 0.947 10 K CA -0.688 55.276 56.287 -0.538 0.000 0.819 10 K CB 2.146 34.222 32.500 -0.707 0.000 1.109 10 K HN 0.691 nan 8.250 nan 0.000 0.429 11 A N 2.864 125.634 122.820 -0.083 0.000 2.371 11 A HA 0.660 4.980 4.320 0.000 0.000 0.311 11 A C -1.449 176.279 177.584 0.238 0.000 1.068 11 A CA -0.739 51.382 52.037 0.141 0.000 0.744 11 A CB 1.121 20.262 19.000 0.235 0.000 1.239 11 A HN 0.528 nan 8.150 nan 0.000 0.435 12 L N 3.543 124.891 121.223 0.208 0.000 2.305 12 L HA 0.738 5.078 4.340 0.000 0.000 0.284 12 L C -0.762 176.186 176.870 0.130 0.000 1.013 12 L CA -0.163 54.775 54.840 0.163 0.000 0.819 12 L CB 1.311 43.404 42.059 0.058 0.000 1.227 12 L HN 0.489 nan 8.230 nan 0.000 0.417 16 V N 2.532 122.482 119.914 0.059 0.000 2.461 16 V HA 0.518 4.638 4.120 0.000 0.000 0.275 16 V C 1.277 177.424 176.094 0.089 0.000 1.047 16 V CA 0.992 63.350 62.300 0.095 0.000 0.955 16 V CB 1.156 33.070 31.823 0.152 0.000 0.988 16 V HN 0.434 nan 8.190 nan 0.000 0.471 17 T N -0.093 114.500 114.554 0.065 0.000 3.087 17 T HA 0.262 4.612 4.350 0.000 0.000 0.283 17 T C 0.276 174.980 174.700 0.006 0.000 0.956 17 T CA -0.248 61.876 62.100 0.041 0.000 0.894 17 T CB 0.030 68.918 68.868 0.033 0.000 1.160 17 T HN 0.550 nan 8.240 nan 0.000 0.532 18 N N 0.219 118.914 118.700 -0.009 0.000 2.710 18 N HA 0.174 4.915 4.740 0.000 0.000 0.257 18 N C -0.232 175.149 175.510 -0.215 0.000 1.327 18 N CA -0.367 52.627 53.050 -0.094 0.000 0.861 18 N CB 1.966 40.414 38.487 -0.065 0.000 1.532 18 N HN 0.044 nan 8.380 nan 0.000 0.499 19 Q N 0.466 119.996 119.800 -0.450 0.000 2.437 19 Q HA 0.054 4.394 4.340 0.000 0.000 0.210 19 Q C 0.695 176.442 176.000 -0.422 0.000 0.972 19 Q CA 1.010 56.243 55.803 -0.950 0.000 0.903 19 Q CB 0.236 28.421 28.738 -0.922 0.000 0.967 19 Q HN 0.327 nan 8.270 nan 0.000 0.486 20 R N 0.494 120.883 120.500 -0.185 0.000 2.317 20 R HA 0.067 4.407 4.340 0.000 0.000 0.208 20 R C 0.629 176.937 176.300 0.014 0.000 0.914 20 R CA -0.016 56.047 56.100 -0.061 0.000 1.060 20 R CB 0.438 30.705 30.300 -0.055 0.000 1.015 20 R HN 0.070 nan 8.270 nan 0.000 0.498 21 S N -0.309 115.418 115.700 0.045 0.000 2.592 21 S HA 0.155 4.625 4.470 0.000 0.000 0.271 21 S C 1.268 175.945 174.600 0.129 0.000 1.326 21 S CA -0.669 57.582 58.200 0.086 0.000 1.024 21 S CB 1.131 64.389 63.200 0.097 0.000 0.921 21 S HN 0.105 nan 8.310 nan 0.000 0.527 22 L N 1.839 123.119 121.223 0.096 0.000 2.201 22 L HA 0.053 4.393 4.340 0.000 0.000 0.212 22 L C 2.740 179.668 176.870 0.096 0.000 1.105 22 L CA 1.201 56.096 54.840 0.091 0.000 0.775 22 L CB -1.213 40.886 42.059 0.068 0.000 0.913 22 L HN 0.987 nan 8.230 nan 0.000 0.440 23 G N -0.255 108.605 108.800 0.100 0.000 2.408 23 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 23 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 23 G C 1.486 176.447 174.900 0.103 0.000 1.150 23 G CA 0.337 45.490 45.100 0.087 0.000 0.776 23 G HN 0.303 nan 8.290 nan 0.000 0.542 24 F N 2.212 122.176 119.950 0.023 0.000 2.206 24 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 24 F C 2.742 178.555 175.800 0.021 0.000 1.090 24 F CA 1.131 59.145 58.000 0.023 0.000 1.323 24 F CB -0.079 38.931 39.000 0.017 0.000 1.028 24 F HN 0.211 nan 8.300 nan 0.000 0.492 25 A N 0.776 123.704 122.820 0.180 0.000 1.908 25 A HA -0.164 4.156 4.320 0.000 0.000 0.218 25 A C 2.259 179.826 177.584 -0.029 0.000 1.181 25 A CA 2.023 54.114 52.037 0.090 0.000 0.627 25 A CB -1.175 17.890 19.000 0.108 0.000 0.818 25 A HN 0.503 nan 8.150 nan 0.000 0.445 26 I N -0.475 120.081 120.570 -0.024 0.000 2.252 26 I HA -0.222 3.948 4.170 0.000 0.000 0.245 26 I C 2.955 179.016 176.117 -0.095 0.000 1.102 26 I CA 0.907 62.182 61.300 -0.042 0.000 1.385 26 I CB -0.384 37.608 38.000 -0.013 0.000 1.064 26 I HN 0.351 nan 8.210 nan 0.000 0.414 27 A N 0.982 123.712 122.820 -0.150 0.000 1.902 27 A HA -0.170 4.150 4.320 0.000 0.000 0.217 27 A C 2.568 179.996 177.584 -0.260 0.000 1.181 27 A CA 1.892 53.812 52.037 -0.195 0.000 0.623 27 A CB -0.833 18.012 19.000 -0.257 0.000 0.818 27 A HN 0.421 nan 8.150 nan 0.000 0.443 28 A N -0.497 122.083 122.820 -0.401 0.000 1.902 28 A HA -0.156 4.164 4.320 0.000 0.000 0.217 28 A C 2.101 179.602 177.584 -0.138 0.000 1.181 28 A CA 1.840 53.690 52.037 -0.312 0.000 0.623 28 A CB -0.338 18.483 19.000 -0.298 0.000 0.818 28 A HN 0.347 nan 8.150 nan 0.000 0.443 29 K N -0.250 120.089 120.400 -0.102 0.000 2.097 29 K HA 0.037 4.357 4.320 0.000 0.000 0.205 29 K C 1.897 178.464 176.600 -0.055 0.000 1.050 29 K CA 0.904 57.157 56.287 -0.056 0.000 0.938 29 K CB -0.595 31.882 32.500 -0.038 0.000 0.718 29 K HN 0.557 nan 8.250 nan 0.000 0.442 30 L N 0.852 122.034 121.223 -0.068 0.000 2.056 30 L HA -0.160 4.180 4.340 0.000 0.000 0.207 30 L C 2.584 179.439 176.870 -0.025 0.000 1.078 30 L CA 1.090 55.902 54.840 -0.046 0.000 0.749 30 L CB -0.333 41.710 42.059 -0.027 0.000 0.901 30 L HN 0.061 nan 8.230 nan 0.000 0.433 31 K N 0.455 120.827 120.400 -0.046 0.000 2.025 31 K HA -0.216 4.104 4.320 0.000 0.000 0.207 31 K C 1.942 178.526 176.600 -0.026 0.000 1.049 31 K CA 1.434 57.699 56.287 -0.037 0.000 0.933 31 K CB -0.144 32.320 32.500 -0.061 0.000 0.714 31 K HN 0.305 nan 8.250 nan 0.000 0.438 32 E N -0.121 120.060 120.200 -0.032 0.000 2.160 32 E HA -0.162 4.188 4.350 0.000 0.000 0.195 32 E C 1.473 178.067 176.600 -0.010 0.000 0.991 32 E CA 1.099 57.489 56.400 -0.018 0.000 0.810 32 E CB -0.007 29.683 29.700 -0.017 0.000 0.742 32 E HN 0.295 nan 8.360 nan 0.000 0.466 33 A N -0.399 122.415 122.820 -0.011 0.000 2.167 33 A HA 0.146 4.466 4.320 0.000 0.000 0.214 33 A C 1.776 179.363 177.584 0.004 0.000 1.151 33 A CA 1.230 53.266 52.037 -0.002 0.000 0.735 33 A CB -0.167 18.829 19.000 -0.006 0.000 0.802 33 A HN 0.499 nan 8.150 nan 0.000 0.467 34 G N -2.693 106.107 108.800 0.001 0.000 2.229 34 G HA2 0.194 4.154 3.960 0.000 0.000 0.189 34 G HA3 0.194 4.154 3.960 0.000 0.000 0.189 34 G C 0.408 175.305 174.900 -0.006 0.000 1.000 34 G CA 0.118 45.218 45.100 -0.001 0.000 0.663 34 G HN 1.418 nan 8.290 nan 0.000 0.493 35 A N 0.141 122.966 122.820 0.007 0.000 2.332 35 A HA 0.668 4.988 4.320 0.000 0.000 0.258 35 A C 0.291 177.851 177.584 -0.041 0.000 1.087 35 A CA -0.033 52.001 52.037 -0.005 0.000 0.802 35 A CB 0.500 19.547 19.000 0.079 0.000 1.042 35 A HN 0.183 nan 8.150 nan 0.000 0.489 36 E N 0.226 120.356 120.200 -0.116 0.000 2.216 36 E HA 0.484 4.834 4.350 0.000 0.000 0.279 36 E C -0.957 175.601 176.600 -0.070 0.000 0.997 36 E CA -0.279 56.053 56.400 -0.113 0.000 0.817 36 E CB 1.700 31.264 29.700 -0.227 0.000 1.096 36 E HN 0.314 nan 8.360 nan 0.000 0.393 37 V N 1.359 121.325 119.914 0.086 0.000 2.715 37 V HA 0.693 4.813 4.120 0.000 0.000 0.310 37 V C -0.233 176.064 176.094 0.338 0.000 1.054 37 V CA -0.830 61.576 62.300 0.177 0.000 0.928 37 V CB 1.846 33.718 31.823 0.081 0.000 1.007 37 V HN 0.749 nan 8.190 nan 0.000 0.437 38 A N 4.906 127.950 122.820 0.373 0.000 2.355 38 A HA 0.916 5.236 4.320 0.000 0.000 0.317 38 A C -1.168 176.540 177.584 0.206 0.000 1.094 38 A CA -0.522 51.697 52.037 0.303 0.000 0.764 38 A CB 1.057 20.236 19.000 0.298 0.000 1.230 38 A HN 0.759 nan 8.150 nan 0.000 0.448 39 L N 2.125 123.454 121.223 0.175 0.000 2.365 39 L HA 0.541 4.881 4.340 0.000 0.000 0.273 39 L C 0.416 177.409 176.870 0.205 0.000 1.000 39 L CA -0.600 54.335 54.840 0.158 0.000 0.819 39 L CB 2.392 44.531 42.059 0.133 0.000 1.284 39 L HN 0.855 nan 8.230 nan 0.000 0.418 40 S N 1.334 117.131 115.700 0.162 0.000 2.617 40 S HA 0.715 5.185 4.470 0.000 0.000 0.283 40 S C -0.935 173.780 174.600 0.191 0.000 1.189 40 S CA -0.594 57.688 58.200 0.137 0.000 1.036 40 S CB 1.377 64.592 63.200 0.024 0.000 1.014 40 S HN 0.457 nan 8.310 nan 0.000 0.522 41 Y N -0.840 119.477 120.300 0.028 0.000 2.477 41 Y HA 0.521 5.071 4.550 0.000 0.000 0.347 41 Y C 1.031 176.932 175.900 0.002 0.000 0.981 41 Y CA -1.308 56.798 58.100 0.009 0.000 1.033 41 Y CB 1.231 39.692 38.460 0.002 0.000 1.245 41 Y HN 0.702 nan 8.280 nan 0.000 0.455 42 Q N 2.451 122.268 119.800 0.029 0.000 2.096 42 Q HA 0.140 4.480 4.340 0.000 0.000 0.204 42 Q C -0.182 175.773 176.000 -0.076 0.000 0.982 42 Q CA 1.899 57.672 55.803 -0.051 0.000 0.850 42 Q CB 0.029 28.748 28.738 -0.031 0.000 0.901 42 Q HN 0.916 nan 8.270 nan 0.000 0.422 43 A N -0.831 122.007 122.820 0.030 0.000 2.606 43 A HA 0.303 4.623 4.320 0.000 0.000 0.293 43 A C -0.188 177.524 177.584 0.213 0.000 1.082 43 A CA -0.393 51.669 52.037 0.041 0.000 0.685 43 A CB 1.260 20.273 19.000 0.023 0.000 1.284 43 A HN 0.146 nan 8.150 nan 0.000 0.408 44 E N 0.527 120.832 120.200 0.176 0.000 2.171 44 E HA -0.234 4.116 4.350 0.000 0.000 0.197 44 E C 1.895 178.576 176.600 0.135 0.000 0.997 44 E CA 2.223 58.762 56.400 0.233 0.000 0.810 44 E CB -0.196 29.578 29.700 0.124 0.000 0.738 44 E HN 0.649 nan 8.360 nan 0.000 0.467 45 R N -0.265 120.287 120.500 0.087 0.000 2.237 45 R HA -0.032 4.308 4.340 0.000 0.000 0.219 45 R C 1.558 177.880 176.300 0.036 0.000 1.080 45 R CA 1.185 57.311 56.100 0.044 0.000 0.995 45 R CB -0.321 29.997 30.300 0.029 0.000 0.875 45 R HN 0.210 nan 8.270 nan 0.000 0.462 46 L N 0.457 121.729 121.223 0.082 0.000 2.640 46 L HA 0.256 4.596 4.340 0.000 0.000 0.230 46 L C 2.160 178.994 176.870 -0.060 0.000 1.123 46 L CA -0.281 54.591 54.840 0.053 0.000 0.900 46 L CB 0.041 42.170 42.059 0.116 0.000 1.146 46 L HN 0.104 nan 8.230 nan 0.000 0.484 47 R N 1.790 122.204 120.500 -0.143 0.000 2.091 47 R HA -0.143 4.197 4.340 0.000 0.000 0.238 47 R C -0.697 175.404 176.300 -0.331 0.000 1.136 47 R CA 1.909 57.707 56.100 -0.503 0.000 0.959 47 R CB -1.339 28.782 30.300 -0.298 0.000 0.856 47 R HN 0.124 nan 8.270 nan 0.000 0.437 48 P HA -0.116 nan 4.420 nan 0.000 0.215 48 P C 0.644 177.875 177.300 -0.116 0.000 1.157 48 P CA 1.569 64.595 63.100 -0.122 0.000 0.868 48 P CB 0.007 31.662 31.700 -0.075 0.000 0.788 49 E N -0.449 119.691 120.200 -0.100 0.000 2.077 49 E HA -0.145 4.205 4.350 0.000 0.000 0.193 49 E C 2.140 178.691 176.600 -0.082 0.000 0.989 49 E CA 1.566 57.922 56.400 -0.072 0.000 0.800 49 E CB -1.208 28.467 29.700 -0.041 0.000 0.746 49 E HN 0.122 nan 8.360 nan 0.000 0.452 50 A N 0.958 123.695 122.820 -0.139 0.000 1.902 50 A HA -0.264 4.056 4.320 0.000 0.000 0.217 50 A C 2.004 179.515 177.584 -0.122 0.000 1.181 50 A CA 1.759 53.714 52.037 -0.137 0.000 0.623 50 A CB -0.534 18.273 19.000 -0.321 0.000 0.818 50 A HN 0.223 nan 8.150 nan 0.000 0.443 51 E N -0.245 119.852 120.200 -0.171 0.000 2.118 51 E HA -0.198 4.152 4.350 0.000 0.000 0.195 51 E C 2.039 178.603 176.600 -0.059 0.000 0.992 51 E CA 1.396 57.724 56.400 -0.120 0.000 0.804 51 E CB -0.125 29.496 29.700 -0.131 0.000 0.741 51 E HN 0.596 nan 8.360 nan 0.000 0.458 52 K N 0.365 120.733 120.400 -0.053 0.000 2.097 52 K HA -0.082 4.238 4.320 0.000 0.000 0.205 52 K C 2.196 178.800 176.600 0.007 0.000 1.050 52 K CA 0.744 57.013 56.287 -0.030 0.000 0.938 52 K CB -0.040 32.433 32.500 -0.045 0.000 0.718 52 K HN 0.122 nan 8.250 nan 0.000 0.442 53 L N 0.564 121.803 121.223 0.027 0.000 2.056 53 L HA -0.168 4.172 4.340 0.000 0.000 0.207 53 L C 2.625 179.609 176.870 0.189 0.000 1.078 53 L CA 1.111 56.034 54.840 0.138 0.000 0.749 53 L CB -0.634 41.522 42.059 0.161 0.000 0.901 53 L HN 0.184 nan 8.230 nan 0.000 0.433 54 A N -0.188 122.685 122.820 0.088 0.000 1.908 54 A HA -0.278 4.042 4.320 0.000 0.000 0.218 54 A C 2.272 179.892 177.584 0.060 0.000 1.181 54 A CA 2.031 54.105 52.037 0.062 0.000 0.627 54 A CB -0.530 18.474 19.000 0.007 0.000 0.818 54 A HN 0.484 nan 8.150 nan 0.000 0.445 55 E N -0.381 119.846 120.200 0.045 0.000 2.106 55 E HA -0.058 4.292 4.350 0.000 0.000 0.192 55 E C 2.075 178.717 176.600 0.069 0.000 0.984 55 E CA 0.808 57.231 56.400 0.037 0.000 0.806 55 E CB -0.217 29.491 29.700 0.013 0.000 0.750 55 E HN 0.552 nan 8.360 nan 0.000 0.458 56 A N 0.664 123.552 122.820 0.114 0.000 2.015 56 A HA -0.089 4.231 4.320 0.000 0.000 0.219 56 A C 2.006 179.730 177.584 0.234 0.000 1.163 56 A CA 0.767 52.909 52.037 0.174 0.000 0.646 56 A CB -0.350 18.766 19.000 0.194 0.000 0.806 56 A HN 0.289 nan 8.150 nan 0.000 0.448 57 L N -1.442 119.893 121.223 0.188 0.000 2.554 57 L HA 0.170 4.510 4.340 0.000 0.000 0.226 57 L C 1.652 178.541 176.870 0.031 0.000 1.137 57 L CA 0.579 55.453 54.840 0.056 0.000 0.863 57 L CB -0.109 41.934 42.059 -0.025 0.000 0.985 57 L HN 0.575 nan 8.230 nan 0.000 0.451 58 G N -0.163 108.665 108.800 0.047 0.000 2.141 58 G HA2 -0.060 3.900 3.960 0.000 0.000 0.242 58 G HA3 -0.060 3.900 3.960 0.000 0.000 0.242 58 G C 0.469 175.382 174.900 0.022 0.000 0.982 58 G CA -0.145 44.972 45.100 0.029 0.000 0.662 58 G HN 0.815 nan 8.290 nan 0.000 0.527 59 G N -1.690 107.126 108.800 0.026 0.000 2.801 59 G HA2 0.623 4.583 3.960 0.000 0.000 0.648 59 G HA3 0.623 4.583 3.960 0.000 0.000 0.648 59 G C -0.413 174.507 174.900 0.033 0.000 1.415 59 G CA 1.004 46.118 45.100 0.023 0.000 0.887 59 G HN 2.517 nan 8.290 nan 0.000 0.627 60 A N 0.926 123.765 122.820 0.033 0.000 2.594 60 A HA 0.852 5.172 4.320 0.000 0.000 0.296 60 A C -1.205 176.390 177.584 0.019 0.000 1.056 60 A CA -0.524 51.546 52.037 0.054 0.000 0.693 60 A CB 1.654 20.688 19.000 0.057 0.000 1.278 60 A HN 2.210 nan 8.150 nan 0.000 0.408 61 L N 1.526 122.770 121.223 0.035 0.000 2.326 61 L HA 0.695 5.036 4.340 0.000 0.000 0.278 61 L C -0.658 176.095 176.870 -0.195 0.000 1.092 61 L CA -0.096 54.670 54.840 -0.123 0.000 0.810 61 L CB 0.655 42.625 42.059 -0.149 0.000 1.153 61 L HN 0.598 nan 8.230 nan 0.000 0.439 62 L N 4.850 125.865 121.223 -0.347 0.000 2.334 62 L HA 0.556 4.896 4.340 0.000 0.000 0.273 62 L C -1.214 175.386 176.870 -0.451 0.000 1.013 62 L CA -0.531 54.189 54.840 -0.200 0.000 0.816 62 L CB 1.491 43.500 42.059 -0.083 0.000 1.278 62 L HN 0.452 nan 8.230 nan 0.000 0.431 63 F N 0.770 120.818 119.950 0.164 0.000 2.574 63 F HA 0.449 4.976 4.527 0.000 0.000 0.313 63 F C -0.016 175.557 175.800 -0.377 0.000 1.130 63 F CA -0.624 57.348 58.000 -0.047 0.000 0.936 63 F CB 1.908 40.814 39.000 -0.157 0.000 1.219 63 F HN 0.345 nan 8.300 nan 0.000 0.445 64 R N 2.410 122.641 120.500 -0.448 0.000 2.357 64 R HA 0.862 5.202 4.340 0.000 0.000 0.296 64 R C -1.314 174.767 176.300 -0.364 0.000 1.052 64 R CA -0.308 55.250 56.100 -0.903 0.000 0.988 64 R CB 0.982 30.840 30.300 -0.737 0.000 1.025 64 R HN 0.851 nan 8.270 nan 0.000 0.469 65 A N 3.960 126.592 122.820 -0.314 0.000 2.562 65 A HA 0.142 4.462 4.320 0.000 0.000 0.305 65 A C -1.848 175.671 177.584 -0.107 0.000 1.059 65 A CA -0.863 51.083 52.037 -0.152 0.000 0.835 65 A CB 1.227 20.162 19.000 -0.108 0.000 1.299 65 A HN 0.768 nan 8.150 nan 0.000 0.392 66 D N 2.731 123.089 120.400 -0.071 0.000 2.274 66 D HA 0.304 4.944 4.640 0.000 0.000 0.239 66 D C 1.478 177.772 176.300 -0.011 0.000 1.104 66 D CA 0.272 54.242 54.000 -0.050 0.000 0.840 66 D CB 1.878 42.648 40.800 -0.049 0.000 1.100 66 D HN 0.871 nan 8.370 nan 0.000 0.477 67 V N 2.181 122.097 119.914 0.004 0.000 3.186 67 V HA -0.123 3.997 4.120 0.000 0.000 0.270 67 V C 1.630 177.770 176.094 0.076 0.000 1.149 67 V CA 1.936 64.266 62.300 0.049 0.000 1.160 67 V CB -1.373 30.489 31.823 0.065 0.000 0.758 67 V HN 0.672 nan 8.190 nan 0.000 0.516 68 T N -3.359 111.225 114.554 0.050 0.000 3.081 68 T HA 0.158 4.508 4.350 0.000 0.000 0.250 68 T C 0.786 175.522 174.700 0.059 0.000 1.100 68 T CA 0.010 62.151 62.100 0.068 0.000 1.038 68 T CB -0.083 68.806 68.868 0.035 0.000 0.962 68 T HN 0.526 nan 8.240 nan 0.000 0.516 69 Q N 1.881 121.706 119.800 0.043 0.000 2.400 69 Q HA 0.300 4.640 4.340 0.000 0.000 0.255 69 Q C -0.170 175.857 176.000 0.046 0.000 1.008 69 Q CA -0.401 55.422 55.803 0.034 0.000 0.841 69 Q CB 1.654 30.398 28.738 0.010 0.000 1.220 69 Q HN 0.274 nan 8.270 nan 0.000 0.474 70 D N 1.964 122.399 120.400 0.057 0.000 2.149 70 D HA -0.235 4.405 4.640 0.000 0.000 0.198 70 D C 1.474 177.799 176.300 0.041 0.000 0.990 70 D CA 1.688 55.723 54.000 0.059 0.000 0.839 70 D CB 0.403 41.239 40.800 0.061 0.000 0.948 70 D HN 0.703 nan 8.370 nan 0.000 0.460 71 E N 1.075 121.292 120.200 0.028 0.000 2.110 71 E HA -0.175 4.175 4.350 0.000 0.000 0.193 71 E C 1.733 178.343 176.600 0.017 0.000 0.988 71 E CA 0.939 57.350 56.400 0.019 0.000 0.804 71 E CB -0.377 29.330 29.700 0.011 0.000 0.745 71 E HN 0.314 nan 8.360 nan 0.000 0.458 72 E N 0.777 120.985 120.200 0.013 0.000 2.152 72 E HA -0.064 4.286 4.350 0.000 0.000 0.192 72 E C 2.192 178.799 176.600 0.013 0.000 0.983 72 E CA 0.692 57.090 56.400 -0.003 0.000 0.818 72 E CB -0.015 29.673 29.700 -0.020 0.000 0.758 72 E HN 0.330 nan 8.360 nan 0.000 0.467 73 L N 0.986 122.242 121.223 0.054 0.000 2.156 73 L HA -0.156 4.184 4.340 0.000 0.000 0.208 73 L C 1.831 178.810 176.870 0.182 0.000 1.095 73 L CA 0.712 55.632 54.840 0.134 0.000 0.770 73 L CB -0.234 41.910 42.059 0.143 0.000 0.914 73 L HN 0.046 nan 8.230 nan 0.000 0.439 74 D N 0.449 120.905 120.400 0.093 0.000 2.117 74 D HA -0.148 4.493 4.640 0.000 0.000 0.197 74 D C 2.228 178.561 176.300 0.056 0.000 0.987 74 D CA 1.517 55.561 54.000 0.073 0.000 0.829 74 D CB 0.030 40.849 40.800 0.032 0.000 0.961 74 D HN 0.275 nan 8.370 nan 0.000 0.460 75 A N 0.430 123.260 122.820 0.017 0.000 1.969 75 A HA -0.090 4.230 4.320 0.000 0.000 0.218 75 A C 2.100 179.627 177.584 -0.095 0.000 1.169 75 A CA 0.824 52.848 52.037 -0.021 0.000 0.635 75 A CB -0.595 18.395 19.000 -0.015 0.000 0.810 75 A HN 0.252 nan 8.150 nan 0.000 0.445 76 L N -1.219 119.927 121.223 -0.129 0.000 1.989 76 L HA -0.085 4.255 4.340 0.000 0.000 0.211 76 L C 2.099 178.617 176.870 -0.588 0.000 1.071 76 L CA 2.154 56.766 54.840 -0.380 0.000 0.749 76 L CB -0.856 40.989 42.059 -0.356 0.000 0.890 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 F N -0.217 119.583 119.950 -0.251 0.000 2.407 77 F HA -0.001 4.526 4.527 0.000 0.000 0.299 77 F C 2.403 178.079 175.800 -0.207 0.000 1.097 77 F CA 0.915 58.779 58.000 -0.227 0.000 1.422 77 F CB -0.882 38.037 39.000 -0.135 0.000 1.067 77 F HN 0.227 nan 8.300 nan 0.000 0.539 78 A N 0.146 122.939 122.820 -0.046 0.000 1.897 78 A HA 0.022 4.343 4.320 0.000 0.000 0.215 78 A C 2.567 180.075 177.584 -0.127 0.000 1.181 78 A CA 1.539 53.547 52.037 -0.049 0.000 0.620 78 A CB -1.459 17.527 19.000 -0.023 0.000 0.821 78 A HN 0.369 nan 8.150 nan 0.000 0.443 79 G N -0.517 108.135 108.800 -0.247 0.000 2.418 79 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 79 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 79 G C 1.501 176.118 174.900 -0.473 0.000 1.158 79 G CA 1.203 46.138 45.100 -0.276 0.000 0.771 79 G HN 0.288 nan 8.290 nan 0.000 0.545 80 V N 0.777 120.207 119.914 -0.806 0.000 2.343 80 V HA -0.159 3.961 4.120 0.000 0.000 0.247 80 V C 2.690 178.637 176.094 -0.244 0.000 1.051 80 V CA 2.283 64.183 62.300 -0.666 0.000 1.036 80 V CB -0.364 31.080 31.823 -0.632 0.000 0.654 80 V HN 0.446 nan 8.190 nan 0.000 0.451 81 K N 0.055 120.376 120.400 -0.132 0.000 2.063 81 K HA -0.279 4.041 4.320 0.000 0.000 0.208 81 K C 2.177 178.780 176.600 0.005 0.000 1.048 81 K CA 2.085 58.365 56.287 -0.013 0.000 0.928 81 K CB -0.100 32.402 32.500 0.004 0.000 0.713 81 K HN 0.421 nan 8.250 nan 0.000 0.442 82 E N 0.180 120.368 120.200 -0.019 0.000 2.072 82 E HA -0.099 4.251 4.350 0.000 0.000 0.191 82 E C 1.533 178.156 176.600 0.039 0.000 0.985 82 E CA 1.560 57.969 56.400 0.014 0.000 0.801 82 E CB -0.124 29.584 29.700 0.014 0.000 0.750 82 E HN 0.401 nan 8.360 nan 0.000 0.452 83 A N -1.013 121.818 122.820 0.019 0.000 2.021 83 A HA 0.051 4.371 4.320 0.000 0.000 0.216 83 A C 1.476 179.186 177.584 0.211 0.000 1.163 83 A CA 0.755 52.819 52.037 0.045 0.000 0.676 83 A CB -0.206 18.779 19.000 -0.025 0.000 0.818 83 A HN 0.307 nan 8.150 nan 0.000 0.453 84 F N -1.713 118.262 119.950 0.043 0.000 2.712 84 F HA 0.342 4.869 4.527 0.000 0.000 0.297 84 F C 2.067 177.867 175.800 -0.000 0.000 1.114 84 F CA 0.028 58.038 58.000 0.017 0.000 1.305 84 F CB -0.297 38.705 39.000 0.004 0.000 1.086 84 F HN 0.361 nan 8.300 nan 0.000 0.599 85 G N 0.177 109.089 108.800 0.186 0.000 2.267 85 G HA2 -0.067 3.893 3.960 0.000 0.000 0.257 85 G HA3 -0.067 3.893 3.960 0.000 0.000 0.257 85 G C 0.704 175.651 174.900 0.079 0.000 0.998 85 G CA 0.334 45.493 45.100 0.098 0.000 0.620 85 G HN 0.922 nan 8.290 nan 0.000 0.529 86 G N -1.653 107.214 108.800 0.113 0.000 2.427 86 G HA2 0.654 4.614 3.960 0.000 0.000 0.306 86 G HA3 0.654 4.614 3.960 0.000 0.000 0.306 86 G C -2.163 172.794 174.900 0.094 0.000 1.280 86 G CA 0.132 45.274 45.100 0.071 0.000 0.837 86 G HN 1.315 nan 8.290 nan 0.000 0.482 87 L N -0.421 120.820 121.223 0.031 0.000 2.466 87 L HA 0.696 5.036 4.340 0.000 0.000 0.258 87 L C -0.412 176.387 176.870 -0.119 0.000 0.973 87 L CA -0.558 54.288 54.840 0.009 0.000 0.826 87 L CB 2.280 44.401 42.059 0.105 0.000 1.372 87 L HN 0.632 nan 8.230 nan 0.000 0.409 88 D N 1.401 121.631 120.400 -0.284 0.000 2.597 88 D HA 0.126 4.766 4.640 0.000 0.000 0.261 88 D C -0.819 175.193 176.300 -0.480 0.000 1.023 88 D CA 1.039 54.704 54.000 -0.558 0.000 0.927 88 D CB 0.732 40.881 40.800 -1.086 0.000 1.168 88 D HN 0.294 nan 8.370 nan 0.000 0.491 89 Y N 0.212 120.520 120.300 0.015 0.000 2.512 89 Y HA 0.564 5.114 4.550 0.000 0.000 0.348 89 Y C -0.623 175.314 175.900 0.061 0.000 0.990 89 Y CA -1.296 56.819 58.100 0.024 0.000 1.033 89 Y CB 1.767 40.229 38.460 0.004 0.000 1.259 89 Y HN -0.255 nan 8.280 nan 0.000 0.461 90 L N 2.737 124.101 121.223 0.235 0.000 2.404 90 L HA 0.733 5.073 4.340 0.000 0.000 0.272 90 L C -1.667 175.303 176.870 0.166 0.000 0.980 90 L CA -0.700 54.254 54.840 0.190 0.000 0.836 90 L CB 1.577 43.748 42.059 0.187 0.000 1.238 90 L HN 0.443 nan 8.230 nan 0.000 0.408 91 V N 5.005 125.009 119.914 0.150 0.000 2.333 91 V HA 0.310 4.430 4.120 0.000 0.000 0.274 91 V C -0.160 176.024 176.094 0.149 0.000 1.028 91 V CA -0.545 61.830 62.300 0.126 0.000 0.851 91 V CB 0.869 32.742 31.823 0.084 0.000 1.000 91 V HN 0.726 nan 8.190 nan 0.000 0.456 92 H N 5.430 124.537 119.070 0.062 0.000 2.741 92 H HA 0.531 5.087 4.556 -0.000 0.000 0.282 92 H C 0.079 175.440 175.328 0.056 0.000 1.122 92 H CA -0.167 55.916 56.048 0.059 0.000 1.293 92 H CB 1.411 31.202 29.762 0.049 0.000 1.415 92 H HN 0.684 nan 8.280 nan 0.000 0.472 93 A N 7.613 130.334 122.820 -0.164 0.000 2.793 93 A HA 0.279 4.600 4.320 0.000 0.000 0.301 93 A C 0.142 177.619 177.584 -0.178 0.000 1.172 93 A CA -0.472 51.506 52.037 -0.099 0.000 0.973 93 A CB -0.292 18.706 19.000 -0.003 0.000 1.164 93 A HN 0.596 nan 8.150 nan 0.000 0.542 94 I N 1.155 121.454 120.570 -0.451 0.000 2.365 94 I HA 0.576 4.746 4.170 0.000 0.000 0.291 94 I C 0.388 176.440 176.117 -0.108 0.000 1.004 94 I CA -0.138 60.984 61.300 -0.296 0.000 1.311 94 I CB 1.675 39.434 38.000 -0.401 0.000 1.401 94 I HN 0.330 nan 8.210 nan 0.000 0.491 95 A N 6.710 129.538 122.820 0.012 0.000 2.555 95 A HA 0.798 5.118 4.320 0.000 0.000 0.297 95 A C -1.484 176.198 177.584 0.163 0.000 1.060 95 A CA -0.364 51.715 52.037 0.069 0.000 0.710 95 A CB 1.392 20.419 19.000 0.045 0.000 1.282 95 A HN 0.596 nan 8.150 nan 0.000 0.399 96 F N 1.075 120.995 119.950 -0.049 0.000 2.690 96 F HA 0.684 5.211 4.527 0.001 0.000 0.311 96 F C -0.996 174.762 175.800 -0.071 0.000 1.111 96 F CA 0.444 58.414 58.000 -0.051 0.000 1.003 96 F CB 1.424 40.408 39.000 -0.027 0.000 1.283 96 F HN 1.465 nan 8.300 nan 0.000 0.442 97 A N 5.210 127.337 122.820 -1.156 0.000 2.488 97 A HA 0.769 5.089 4.320 0.000 0.000 0.295 97 A C -3.127 173.780 177.584 -1.128 0.000 1.045 97 A CA -1.672 49.854 52.037 -0.852 0.000 0.703 97 A CB 1.408 20.128 19.000 -0.468 0.000 1.271 97 A HN 0.420 nan 8.150 nan 0.000 0.400 98 P HA 0.046 nan 4.420 nan 0.000 0.265 98 P C 1.033 178.183 177.300 -0.251 0.000 1.187 98 P CA -0.180 62.706 63.100 -0.357 0.000 0.766 98 P CB 0.564 32.226 31.700 -0.064 0.000 0.820 99 R N 2.404 122.820 120.500 -0.140 0.000 2.159 99 R HA -0.231 4.109 4.340 0.000 0.000 0.237 99 R C 1.486 177.753 176.300 -0.055 0.000 1.131 99 R CA 1.496 57.544 56.100 -0.088 0.000 0.982 99 R CB -0.665 29.619 30.300 -0.027 0.000 0.868 99 R HN 0.315 nan 8.270 nan 0.000 0.453 100 E N 1.812 121.992 120.200 -0.034 0.000 2.077 100 E HA -0.027 4.323 4.350 0.000 0.000 0.193 100 E C 0.705 177.295 176.600 -0.016 0.000 0.989 100 E CA 1.249 57.641 56.400 -0.013 0.000 0.800 100 E CB -0.219 29.483 29.700 0.004 0.000 0.746 100 E HN 0.506 nan 8.360 nan 0.000 0.452 104 G N 2.392 111.207 108.800 0.025 0.000 2.482 104 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 104 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 104 G C -0.810 174.121 174.900 0.051 0.000 1.271 104 G CA -0.611 44.508 45.100 0.031 0.000 0.944 104 G HN 0.427 nan 8.290 nan 0.000 0.568 105 R N -0.798 119.734 120.500 0.054 0.000 2.536 105 R HA 0.527 4.867 4.340 0.000 0.000 0.279 105 R C 0.901 177.273 176.300 0.119 0.000 1.001 105 R CA -0.316 55.835 56.100 0.085 0.000 1.027 105 R CB 1.023 31.360 30.300 0.062 0.000 1.096 105 R HN 0.596 nan 8.270 nan 0.000 0.502 106 Y N 1.865 122.193 120.300 0.047 0.000 2.181 106 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 106 Y C 1.833 177.778 175.900 0.074 0.000 1.146 106 Y CA 1.510 59.653 58.100 0.071 0.000 1.164 106 Y CB -0.149 38.361 38.460 0.083 0.000 0.982 106 Y HN 0.646 nan 8.280 nan 0.000 0.515 107 I N 0.741 121.270 120.570 -0.070 0.000 2.530 107 I HA -0.270 3.900 4.170 0.000 0.000 0.257 107 I C 1.131 177.150 176.117 -0.163 0.000 1.179 107 I CA 1.798 63.000 61.300 -0.163 0.000 1.440 107 I CB -0.527 37.453 38.000 -0.034 0.000 1.087 107 I HN 0.207 nan 8.210 nan 0.000 0.440 108 D N 0.036 120.379 120.400 -0.095 0.000 2.340 108 D HA 0.075 4.715 4.640 0.000 0.000 0.217 108 D C 0.418 176.680 176.300 -0.064 0.000 1.081 108 D CA 0.199 54.158 54.000 -0.068 0.000 0.842 108 D CB -0.156 40.629 40.800 -0.025 0.000 0.934 108 D HN 0.271 nan 8.370 nan 0.000 0.511 109 T N 1.853 116.350 114.554 -0.096 0.000 2.902 109 T HA 0.081 4.431 4.350 0.000 0.000 0.301 109 T C 0.944 175.632 174.700 -0.019 0.000 1.012 109 T CA -0.097 61.993 62.100 -0.017 0.000 1.151 109 T CB 1.130 70.041 68.868 0.071 0.000 0.946 109 T HN -0.044 nan 8.240 nan 0.000 0.542 110 R N 2.010 122.523 120.500 0.021 0.000 2.582 110 R HA 0.221 4.561 4.340 0.000 0.000 0.271 110 R C 1.804 178.133 176.300 0.049 0.000 1.078 110 R CA -0.666 55.442 56.100 0.013 0.000 1.127 110 R CB 0.809 31.122 30.300 0.021 0.000 1.038 110 R HN 0.672 nan 8.270 nan 0.000 0.500 111 R N 1.844 122.348 120.500 0.008 0.000 2.097 111 R HA -0.292 4.048 4.340 0.000 0.000 0.236 111 R C 2.162 178.527 176.300 0.109 0.000 1.135 111 R CA 2.656 58.769 56.100 0.021 0.000 0.934 111 R CB -0.140 30.146 30.300 -0.024 0.000 0.846 111 R HN 0.749 nan 8.270 nan 0.000 0.431 112 Q N -0.322 119.527 119.800 0.082 0.000 2.124 112 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 112 Q C 1.170 177.246 176.000 0.126 0.000 0.977 112 Q CA 1.752 57.613 55.803 0.096 0.000 0.850 112 Q CB -0.135 28.643 28.738 0.066 0.000 0.901 112 Q HN 0.354 nan 8.270 nan 0.000 0.429 113 D N 0.264 120.737 120.400 0.121 0.000 2.117 113 D HA -0.142 4.498 4.640 0.000 0.000 0.198 113 D C 1.383 177.769 176.300 0.143 0.000 0.982 113 D CA 0.996 55.061 54.000 0.108 0.000 0.828 113 D CB -0.480 40.362 40.800 0.070 0.000 0.967 113 D HN 0.432 nan 8.370 nan 0.000 0.464 114 W N 1.624 122.924 121.300 0.001 0.000 2.335 114 W HA -0.131 4.529 4.660 -0.000 0.000 0.311 114 W C 2.151 178.690 176.519 0.034 0.000 1.213 114 W CA 1.192 58.547 57.345 0.018 0.000 1.274 114 W CB -0.337 29.122 29.460 -0.001 0.000 1.148 114 W HN -0.105 nan 8.180 nan 0.000 0.498 115 L N -0.083 121.401 121.223 0.435 0.000 2.083 115 L HA -0.224 4.116 4.340 0.000 0.000 0.209 115 L C 2.413 179.351 176.870 0.113 0.000 1.083 115 L CA 0.953 55.969 54.840 0.292 0.000 0.752 115 L CB -1.145 41.063 42.059 0.247 0.000 0.899 115 L HN 0.118 nan 8.230 nan 0.000 0.433 116 L N 0.110 121.401 121.223 0.114 0.000 2.056 116 L HA -0.115 4.225 4.340 0.000 0.000 0.207 116 L C 2.635 179.569 176.870 0.107 0.000 1.078 116 L CA 1.941 56.855 54.840 0.123 0.000 0.749 116 L CB -0.713 41.450 42.059 0.173 0.000 0.901 116 L HN 0.138 nan 8.230 nan 0.000 0.433 117 A N -0.637 122.187 122.820 0.007 0.000 1.877 117 A HA -0.163 4.157 4.320 0.000 0.000 0.216 117 A C 2.171 179.694 177.584 -0.102 0.000 1.186 117 A CA 1.792 53.782 52.037 -0.078 0.000 0.620 117 A CB -0.823 18.044 19.000 -0.222 0.000 0.822 117 A HN 0.410 nan 8.150 nan 0.000 0.443 118 L N -0.335 120.761 121.223 -0.211 0.000 2.093 118 L HA -0.167 4.173 4.340 0.000 0.000 0.208 118 L C 2.506 179.378 176.870 0.003 0.000 1.085 118 L CA 2.284 57.007 54.840 -0.195 0.000 0.755 118 L CB -1.257 40.587 42.059 -0.358 0.000 0.904 118 L HN 0.703 nan 8.230 nan 0.000 0.435 119 E N -0.209 120.023 120.200 0.054 0.000 2.031 119 E HA -0.179 4.171 4.350 0.000 0.000 0.193 119 E C 2.186 178.900 176.600 0.191 0.000 0.994 119 E CA 1.624 58.111 56.400 0.144 0.000 0.800 119 E CB 0.203 29.964 29.700 0.102 0.000 0.752 119 E HN 0.224 nan 8.360 nan 0.000 0.447 120 V N 0.440 120.448 119.914 0.155 0.000 2.379 120 V HA -0.160 3.960 4.120 0.000 0.000 0.245 120 V C 2.325 178.515 176.094 0.160 0.000 1.044 120 V CA 1.842 64.238 62.300 0.160 0.000 1.036 120 V CB -0.183 31.756 31.823 0.194 0.000 0.664 120 V HN 0.227 nan 8.190 nan 0.000 0.453 121 S N -0.421 115.356 115.700 0.128 0.000 2.436 121 S HA 0.156 4.626 4.470 0.000 0.000 0.228 121 S C 1.808 176.495 174.600 0.146 0.000 1.014 121 S CA 1.132 59.404 58.200 0.119 0.000 0.950 121 S CB 0.153 63.374 63.200 0.035 0.000 0.784 121 S HN 0.636 nan 8.310 nan 0.000 0.504 122 A N -0.295 122.586 122.820 0.102 0.000 1.971 122 A HA 0.318 4.638 4.320 0.000 0.000 0.200 122 A C 1.658 179.276 177.584 0.056 0.000 1.658 122 A CA -0.003 52.074 52.037 0.066 0.000 0.962 122 A CB -0.975 18.043 19.000 0.031 0.000 1.053 122 A HN 0.367 nan 8.150 nan 0.000 0.533 123 Y N 2.739 123.046 120.300 0.012 0.000 2.256 123 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 123 Y C 2.715 178.629 175.900 0.023 0.000 1.155 123 Y CA 1.939 60.045 58.100 0.010 0.000 1.203 123 Y CB -0.288 38.182 38.460 0.018 0.000 0.980 123 Y HN 0.411 nan 8.280 nan 0.000 0.530 124 S N -0.342 115.339 115.700 -0.031 0.000 2.419 124 S HA -0.241 4.229 4.470 0.000 0.000 0.235 124 S C 1.972 176.497 174.600 -0.124 0.000 1.019 124 S CA 1.369 59.553 58.200 -0.027 0.000 0.982 124 S CB -1.082 62.243 63.200 0.209 0.000 0.789 124 S HN 0.483 nan 8.310 nan 0.000 0.490 125 L N 1.714 122.770 121.223 -0.278 0.000 2.056 125 L HA 0.070 4.410 4.340 0.000 0.000 0.207 125 L C 2.440 179.115 176.870 -0.324 0.000 1.078 125 L CA 1.365 55.906 54.840 -0.498 0.000 0.749 125 L CB -0.694 40.992 42.059 -0.621 0.000 0.901 125 L HN 0.222 nan 8.230 nan 0.000 0.433 126 V N 0.237 119.930 119.914 -0.369 0.000 2.261 126 V HA -0.289 3.831 4.120 0.000 0.000 0.246 126 V C 2.835 178.690 176.094 -0.399 0.000 1.047 126 V CA 1.694 63.782 62.300 -0.354 0.000 1.015 126 V CB -1.503 30.089 31.823 -0.384 0.000 0.642 126 V HN 0.601 nan 8.190 nan 0.000 0.446 127 A N 0.596 123.048 122.820 -0.614 0.000 1.892 127 A HA -0.193 4.128 4.320 0.000 0.000 0.218 127 A C 2.393 179.829 177.584 -0.247 0.000 1.188 127 A CA 2.652 54.449 52.037 -0.400 0.000 0.631 127 A CB -0.841 17.945 19.000 -0.356 0.000 0.822 127 A HN 0.697 nan 8.150 nan 0.000 0.447 128 V N -2.945 116.865 119.914 -0.174 0.000 2.591 128 V HA 0.139 4.259 4.120 0.000 0.000 0.249 128 V C 2.471 178.420 176.094 -0.241 0.000 1.053 128 V CA 1.526 63.760 62.300 -0.109 0.000 1.068 128 V CB -1.223 30.707 31.823 0.178 0.000 0.689 128 V HN 0.509 nan 8.190 nan 0.000 0.462 129 A N 0.649 123.356 122.820 -0.187 0.000 1.930 129 A HA -0.135 4.185 4.320 0.000 0.000 0.217 129 A C 2.503 179.957 177.584 -0.216 0.000 1.175 129 A CA 1.838 53.777 52.037 -0.162 0.000 0.627 129 A CB -0.670 18.254 19.000 -0.128 0.000 0.815 129 A HN 0.546 nan 8.150 nan 0.000 0.443 130 R N -0.347 120.012 120.500 -0.236 0.000 2.081 130 R HA -0.113 4.227 4.340 0.000 0.000 0.235 130 R C 2.297 178.417 176.300 -0.301 0.000 1.131 130 R CA 1.653 57.624 56.100 -0.215 0.000 0.960 130 R CB -0.194 30.004 30.300 -0.170 0.000 0.856 130 R HN 0.526 nan 8.270 nan 0.000 0.436 131 R N -0.616 119.579 120.500 -0.508 0.000 2.153 131 R HA 0.033 4.373 4.340 0.000 0.000 0.218 131 R C 2.119 177.915 176.300 -0.839 0.000 1.072 131 R CA 0.960 56.614 56.100 -0.744 0.000 0.990 131 R CB -0.032 29.592 30.300 -1.127 0.000 0.889 131 R HN 0.204 nan 8.270 nan 0.000 0.452 132 A N 1.118 123.482 122.820 -0.759 0.000 2.016 132 A HA -0.136 4.184 4.320 0.000 0.000 0.217 132 A C 1.967 179.484 177.584 -0.111 0.000 1.162 132 A CA 0.827 52.715 52.037 -0.250 0.000 0.662 132 A CB -0.237 18.772 19.000 0.015 0.000 0.812 132 A HN 0.372 nan 8.150 nan 0.000 0.450 133 E N 0.393 120.503 120.200 -0.150 0.000 2.086 133 E HA -0.223 4.127 4.350 0.000 0.000 0.205 133 E C -0.798 175.763 176.600 -0.066 0.000 1.027 133 E CA 2.038 58.382 56.400 -0.093 0.000 0.830 133 E CB -0.778 28.859 29.700 -0.104 0.000 0.751 133 E HN 0.443 nan 8.360 nan 0.000 0.456 134 P HA -0.116 nan 4.420 nan 0.000 0.220 134 P C 1.035 178.325 177.300 -0.016 0.000 1.148 134 P CA 1.124 64.198 63.100 -0.043 0.000 0.803 134 P CB 0.018 31.690 31.700 -0.048 0.000 0.782 135 L N -2.289 118.935 121.223 0.002 0.000 2.354 135 L HA 0.088 4.428 4.340 0.000 0.000 0.212 135 L C 0.987 177.870 176.870 0.021 0.000 1.091 135 L CA -0.070 54.791 54.840 0.035 0.000 0.828 135 L CB -0.534 41.587 42.059 0.102 0.000 0.973 135 L HN -0.082 nan 8.230 nan 0.000 0.461 136 L N 1.567 122.795 121.223 0.010 0.000 2.534 136 L HA 0.039 4.379 4.340 0.000 0.000 0.271 136 L C 0.491 177.345 176.870 -0.026 0.000 1.178 136 L CA 0.216 55.051 54.840 -0.008 0.000 0.907 136 L CB 0.149 42.207 42.059 -0.002 0.000 1.164 136 L HN 0.168 nan 8.230 nan 0.000 0.482 137 R N 2.121 122.593 120.500 -0.048 0.000 2.577 137 R HA 0.190 4.530 4.340 0.000 0.000 0.269 137 R C -0.043 176.232 176.300 -0.041 0.000 1.084 137 R CA -0.780 55.291 56.100 -0.049 0.000 1.163 137 R CB 0.517 30.775 30.300 -0.070 0.000 1.100 137 R HN 0.603 nan 8.270 nan 0.000 0.547 138 E N 0.202 120.383 120.200 -0.032 0.000 2.442 138 E HA 0.078 4.428 4.350 0.000 0.000 0.262 138 E C 0.399 176.988 176.600 -0.019 0.000 1.004 138 E CA 0.309 56.696 56.400 -0.023 0.000 0.928 138 E CB 0.278 29.966 29.700 -0.020 0.000 0.937 138 E HN 0.753 nan 8.360 nan 0.000 0.446 139 G N 2.064 110.861 108.800 -0.005 0.000 2.179 139 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 139 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 139 G C 0.534 175.462 174.900 0.048 0.000 0.977 139 G CA -0.049 45.059 45.100 0.014 0.000 0.641 139 G HN 0.972 nan 8.290 nan 0.000 0.533 140 G N -0.587 108.227 108.800 0.023 0.000 2.616 140 G HA2 0.751 4.711 3.960 0.000 0.000 0.268 140 G HA3 0.751 4.711 3.960 0.000 0.000 0.268 140 G C 0.394 175.356 174.900 0.103 0.000 1.213 140 G CA 0.193 45.323 45.100 0.050 0.000 0.926 140 G HN 1.542 nan 8.290 nan 0.000 0.523 141 G N -1.613 107.288 108.800 0.169 0.000 2.601 141 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 141 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 141 G C -1.567 173.409 174.900 0.127 0.000 1.456 141 G CA -0.798 44.373 45.100 0.119 0.000 0.804 141 G HN 0.654 nan 8.290 nan 0.000 0.499 142 I N 0.264 120.878 120.570 0.073 0.000 2.498 142 I HA 0.619 4.790 4.170 0.000 0.000 0.290 142 I C -0.723 175.424 176.117 0.050 0.000 1.032 142 I CA -1.255 60.088 61.300 0.072 0.000 1.073 142 I CB 2.206 40.232 38.000 0.044 0.000 1.251 142 I HN 0.360 nan 8.210 nan 0.000 0.426 143 V N 5.193 125.146 119.914 0.065 0.000 2.709 143 V HA 0.647 4.767 4.120 0.000 0.000 0.308 143 V C -0.595 175.553 176.094 0.091 0.000 1.062 143 V CA 0.038 62.369 62.300 0.051 0.000 0.901 143 V CB 2.316 34.154 31.823 0.025 0.000 1.003 143 V HN 0.863 nan 8.190 nan 0.000 0.425 144 T N 5.932 120.538 114.554 0.087 0.000 2.926 144 T HA 0.722 5.072 4.350 0.000 0.000 0.289 144 T C -1.058 173.707 174.700 0.109 0.000 1.054 144 T CA -0.541 61.651 62.100 0.152 0.000 1.015 144 T CB 1.454 70.414 68.868 0.153 0.000 1.167 144 T HN 0.599 nan 8.240 nan 0.000 0.526 145 L N 1.791 123.094 121.223 0.133 0.000 2.331 145 L HA 0.739 5.079 4.340 0.000 0.000 0.275 145 L C 0.337 177.267 176.870 0.099 0.000 1.022 145 L CA -0.614 54.280 54.840 0.089 0.000 0.812 145 L CB 2.112 44.220 42.059 0.082 0.000 1.257 145 L HN 0.698 nan 8.230 nan 0.000 0.435 146 T N 0.115 114.712 114.554 0.072 0.000 2.681 146 T HA 0.574 4.924 4.350 0.000 0.000 0.296 146 T C -2.061 172.734 174.700 0.157 0.000 1.157 146 T CA -0.322 61.840 62.100 0.102 0.000 1.025 146 T CB 1.470 70.360 68.868 0.037 0.000 1.441 146 T HN 0.394 nan 8.240 nan 0.000 0.504 147 Y N 0.521 120.818 120.300 -0.006 0.000 2.562 147 Y HA 0.420 4.970 4.550 0.000 0.000 0.345 147 Y C 0.422 176.350 175.900 0.047 0.000 1.045 147 Y CA -1.642 56.448 58.100 -0.016 0.000 1.028 147 Y CB 1.258 39.643 38.460 -0.125 0.000 1.297 147 Y HN 0.769 nan 8.280 nan 0.000 0.463 148 Y N 2.256 122.176 120.300 -0.633 0.000 2.639 148 Y HA 0.144 4.694 4.550 -0.000 0.000 0.297 148 Y C 1.492 177.212 175.900 -0.299 0.000 1.151 148 Y CA 0.977 58.893 58.100 -0.307 0.000 1.335 148 Y CB -0.274 38.117 38.460 -0.114 0.000 0.994 148 Y HN 0.561 nan 8.280 nan 0.000 0.548 149 A N 0.988 123.340 122.820 -0.780 0.000 2.178 149 A HA -0.172 4.148 4.320 0.000 0.000 0.218 149 A C 2.378 179.838 177.584 -0.207 0.000 1.157 149 A CA 1.426 53.127 52.037 -0.560 0.000 0.689 149 A CB -1.041 17.746 19.000 -0.354 0.000 0.787 149 A HN 0.689 nan 8.150 nan 0.000 0.465 150 S N -0.492 115.151 115.700 -0.095 0.000 2.423 150 S HA -0.119 4.351 4.470 0.000 0.000 0.231 150 S C 1.388 175.972 174.600 -0.027 0.000 1.014 150 S CA 1.374 59.572 58.200 -0.004 0.000 0.965 150 S CB -0.176 63.050 63.200 0.043 0.000 0.785 150 S HN 0.719 nan 8.310 nan 0.000 0.495 151 E N -0.203 119.960 120.200 -0.060 0.000 2.453 151 E HA 0.231 4.581 4.350 0.000 0.000 0.211 151 E C -0.243 176.306 176.600 -0.083 0.000 0.897 151 E CA 0.069 56.452 56.400 -0.028 0.000 1.063 151 E CB 0.464 30.193 29.700 0.048 0.000 1.080 151 E HN 0.204 nan 8.360 nan 0.000 0.512 152 K N 1.374 121.644 120.400 -0.217 0.000 2.259 152 K HA 0.378 4.698 4.320 0.000 0.000 0.249 152 K C -0.513 175.921 176.600 -0.276 0.000 0.942 152 K CA -0.857 55.285 56.287 -0.242 0.000 0.816 152 K CB 2.607 34.921 32.500 -0.310 0.000 1.155 152 K HN -0.174 nan 8.250 nan 0.000 0.428 153 V N 2.478 122.298 119.914 -0.155 0.000 2.439 153 V HA 0.094 4.214 4.120 0.000 0.000 0.271 153 V C 0.012 176.044 176.094 -0.105 0.000 1.040 153 V CA -0.454 61.782 62.300 -0.107 0.000 1.002 153 V CB 0.797 32.595 31.823 -0.043 0.000 1.000 153 V HN 0.329 nan 8.190 nan 0.000 0.477 154 V N 8.387 128.245 119.914 -0.093 0.000 2.284 154 V HA 0.299 4.419 4.120 0.000 0.000 0.274 154 V C -2.100 174.034 176.094 0.067 0.000 1.023 154 V CA -1.798 60.491 62.300 -0.018 0.000 0.808 154 V CB 1.346 33.142 31.823 -0.046 0.000 1.035 154 V HN 0.752 nan 8.190 nan 0.000 0.445 155 P HA 0.052 nan 4.420 nan 0.000 0.266 155 P C 0.621 177.984 177.300 0.105 0.000 1.180 155 P CA 0.353 63.500 63.100 0.078 0.000 0.765 155 P CB 0.261 32.000 31.700 0.064 0.000 0.806 156 K N -0.873 119.588 120.400 0.102 0.000 3.578 156 K HA -0.306 4.014 4.320 0.000 0.000 0.270 156 K C 1.210 177.886 176.600 0.127 0.000 1.003 156 K CA 1.173 57.519 56.287 0.097 0.000 1.128 156 K CB -1.898 30.650 32.500 0.080 0.000 1.341 156 K HN 0.385 nan 8.250 nan 0.000 0.499 157 Y N 2.121 122.425 120.300 0.007 0.000 2.373 157 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 157 Y C 1.272 177.159 175.900 -0.022 0.000 1.129 157 Y CA 1.538 59.633 58.100 -0.008 0.000 1.226 157 Y CB 0.038 38.514 38.460 0.026 0.000 1.000 157 Y HN 0.201 nan 8.280 nan 0.000 0.549 158 N N -0.688 118.045 118.700 0.055 0.000 1.127 158 N HA -0.342 4.398 4.740 0.000 0.000 0.124 158 N C 0.441 175.893 175.510 -0.098 0.000 0.690 158 N CA 1.313 54.382 53.050 0.031 0.000 0.874 158 N CB -1.560 37.002 38.487 0.125 0.000 1.192 158 N HN 0.223 nan 8.380 nan 0.000 0.573 162 I N 1.835 122.336 120.570 -0.115 0.000 2.315 162 I HA -0.068 4.102 4.170 0.000 0.000 0.248 162 I C 2.808 178.869 176.117 -0.093 0.000 1.117 162 I CA 1.820 63.060 61.300 -0.101 0.000 1.404 162 I CB -0.502 37.439 38.000 -0.099 0.000 1.071 162 I HN 0.446 nan 8.210 nan 0.000 0.419 163 A N 0.028 122.758 122.820 -0.149 0.000 1.902 163 A HA -0.182 4.139 4.320 0.000 0.000 0.217 163 A C 2.275 179.846 177.584 -0.021 0.000 1.181 163 A CA 1.431 53.391 52.037 -0.127 0.000 0.623 163 A CB -0.387 18.521 19.000 -0.154 0.000 0.818 163 A HN 0.196 nan 8.150 nan 0.000 0.443 164 K N -0.030 120.391 120.400 0.036 0.000 2.148 164 K HA 0.025 4.345 4.320 0.000 0.000 0.204 164 K C 2.189 178.825 176.600 0.061 0.000 1.050 164 K CA 1.208 57.548 56.287 0.089 0.000 0.942 164 K CB -0.756 31.855 32.500 0.185 0.000 0.724 164 K HN 0.460 nan 8.250 nan 0.000 0.446 165 A N 1.426 124.272 122.820 0.043 0.000 1.898 165 A HA -0.061 4.259 4.320 0.000 0.000 0.216 165 A C 2.402 180.010 177.584 0.040 0.000 1.181 165 A CA 1.944 54.006 52.037 0.040 0.000 0.620 165 A CB -0.531 18.488 19.000 0.032 0.000 0.819 165 A HN 0.277 nan 8.150 nan 0.000 0.442 166 A N -0.642 122.193 122.820 0.025 0.000 1.930 166 A HA 0.015 4.335 4.320 0.000 0.000 0.217 166 A C 2.123 179.723 177.584 0.026 0.000 1.175 166 A CA 1.626 53.677 52.037 0.023 0.000 0.627 166 A CB -0.547 18.456 19.000 0.004 0.000 0.815 166 A HN 0.625 nan 8.150 nan 0.000 0.443 167 L N 0.014 121.254 121.223 0.027 0.000 2.027 167 L HA -0.130 4.210 4.340 0.000 0.000 0.206 167 L C 2.202 179.090 176.870 0.030 0.000 1.074 167 L CA 2.381 57.235 54.840 0.023 0.000 0.745 167 L CB -0.567 41.520 42.059 0.046 0.000 0.898 167 L HN 0.504 nan 8.230 nan 0.000 0.433 168 E N -0.524 119.703 120.200 0.044 0.000 2.077 168 E HA -0.211 4.139 4.350 0.000 0.000 0.193 168 E C 2.160 178.807 176.600 0.078 0.000 0.989 168 E CA 1.120 57.551 56.400 0.052 0.000 0.800 168 E CB -0.312 29.419 29.700 0.051 0.000 0.746 168 E HN 0.653 nan 8.360 nan 0.000 0.452 169 A N 0.762 123.635 122.820 0.088 0.000 1.933 169 A HA -0.155 4.165 4.320 0.000 0.000 0.218 169 A C 2.300 179.996 177.584 0.186 0.000 1.175 169 A CA 1.452 53.575 52.037 0.143 0.000 0.628 169 A CB -0.321 18.738 19.000 0.099 0.000 0.814 169 A HN 0.099 nan 8.150 nan 0.000 0.444 170 S N -0.523 115.235 115.700 0.097 0.000 2.383 170 S HA -0.110 4.360 4.470 0.000 0.000 0.227 170 S C 1.852 176.515 174.600 0.104 0.000 1.026 170 S CA 1.274 59.525 58.200 0.086 0.000 0.981 170 S CB -0.360 62.847 63.200 0.011 0.000 0.818 170 S HN 0.340 nan 8.310 nan 0.000 0.472 171 V N 1.912 121.869 119.914 0.071 0.000 2.407 171 V HA -0.181 3.939 4.120 0.000 0.000 0.248 171 V C 2.467 178.610 176.094 0.083 0.000 1.055 171 V CA 1.657 63.988 62.300 0.052 0.000 1.049 171 V CB -0.530 31.313 31.823 0.034 0.000 0.662 171 V HN 0.385 nan 8.190 nan 0.000 0.455 172 R N -1.508 119.062 120.500 0.116 0.000 2.066 172 R HA -0.134 4.206 4.340 0.000 0.000 0.232 172 R C 2.312 178.652 176.300 0.066 0.000 1.131 172 R CA 1.741 57.887 56.100 0.078 0.000 0.955 172 R CB -0.401 29.937 30.300 0.063 0.000 0.851 172 R HN 0.489 nan 8.270 nan 0.000 0.432 173 Y N 0.864 121.211 120.300 0.078 0.000 2.293 173 Y HA -0.103 4.446 4.550 -0.000 0.000 0.291 173 Y C 2.122 178.111 175.900 0.148 0.000 1.137 173 Y CA 1.002 59.188 58.100 0.143 0.000 1.202 173 Y CB -0.150 38.376 38.460 0.109 0.000 0.990 173 Y HN -0.001 nan 8.280 nan 0.000 0.537 174 L N -1.348 119.990 121.223 0.193 0.000 2.109 174 L HA -0.156 4.184 4.340 0.000 0.000 0.207 174 L C 2.633 179.533 176.870 0.050 0.000 1.086 174 L CA 0.897 55.789 54.840 0.086 0.000 0.760 174 L CB -0.794 41.284 42.059 0.032 0.000 0.910 174 L HN 0.183 nan 8.230 nan 0.000 0.437 175 A N -0.214 122.644 122.820 0.063 0.000 1.908 175 A HA -0.299 4.021 4.320 0.000 0.000 0.218 175 A C 2.211 179.830 177.584 0.058 0.000 1.181 175 A CA 1.787 53.850 52.037 0.044 0.000 0.627 175 A CB -0.872 18.153 19.000 0.043 0.000 0.818 175 A HN 0.513 nan 8.150 nan 0.000 0.445 176 Y N 0.921 121.188 120.300 -0.054 0.000 2.200 176 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 176 Y C 2.034 177.912 175.900 -0.037 0.000 1.137 176 Y CA 2.131 60.189 58.100 -0.070 0.000 1.163 176 Y CB -0.387 37.986 38.460 -0.145 0.000 0.988 176 Y HN 0.479 nan 8.280 nan 0.000 0.518 177 E N -0.135 119.875 120.200 -0.316 0.000 2.170 177 E HA -0.025 4.325 4.350 0.000 0.000 0.191 177 E C 1.914 178.384 176.600 -0.216 0.000 0.981 177 E CA 1.027 57.188 56.400 -0.398 0.000 0.830 177 E CB -0.014 29.562 29.700 -0.207 0.000 0.775 177 E HN 0.483 nan 8.360 nan 0.000 0.470 178 L N -0.135 121.016 121.223 -0.120 0.000 2.554 178 L HA 0.181 4.521 4.340 0.000 0.000 0.225 178 L C 2.292 179.123 176.870 -0.066 0.000 1.104 178 L CA 0.188 54.979 54.840 -0.082 0.000 0.866 178 L CB -0.014 42.014 42.059 -0.052 0.000 1.047 178 L HN 0.153 nan 8.230 nan 0.000 0.468 179 G N 1.565 110.326 108.800 -0.065 0.000 2.418 179 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 179 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 179 G C -0.608 174.266 174.900 -0.043 0.000 1.158 179 G CA 0.541 45.618 45.100 -0.038 0.000 0.771 179 G HN 0.302 nan 8.290 nan 0.000 0.545 180 P HA -0.018 nan 4.420 nan 0.000 0.221 180 P C 1.465 178.739 177.300 -0.043 0.000 1.145 180 P CA 0.917 63.985 63.100 -0.053 0.000 0.795 180 P CB 0.208 31.863 31.700 -0.075 0.000 0.775 181 K N -1.619 118.753 120.400 -0.047 0.000 2.397 181 K HA 0.313 4.634 4.320 0.000 0.000 0.202 181 K C 1.181 177.764 176.600 -0.028 0.000 1.022 181 K CA 0.443 56.708 56.287 -0.038 0.000 1.141 181 K CB -0.330 32.145 32.500 -0.043 0.000 0.857 181 K HN 0.150 nan 8.250 nan 0.000 0.514 182 G N 0.677 109.463 108.800 -0.024 0.000 2.141 182 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 182 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 182 G C -0.023 174.871 174.900 -0.011 0.000 0.982 182 G CA 0.065 45.155 45.100 -0.016 0.000 0.662 182 G HN 0.115 nan 8.290 nan 0.000 0.527 183 V N 0.641 120.546 119.914 -0.014 0.000 2.394 183 V HA 0.641 4.761 4.120 0.000 0.000 0.282 183 V C 0.786 176.879 176.094 -0.002 0.000 1.031 183 V CA -0.656 61.641 62.300 -0.005 0.000 0.881 183 V CB 1.486 33.303 31.823 -0.011 0.000 0.982 183 V HN 0.375 nan 8.190 nan 0.000 0.451 184 R N 2.762 123.266 120.500 0.008 0.000 2.486 184 R HA 0.770 5.110 4.340 0.000 0.000 0.286 184 R C -1.257 175.049 176.300 0.009 0.000 0.999 184 R CA -0.330 55.772 56.100 0.003 0.000 0.993 184 R CB 1.855 32.150 30.300 -0.009 0.000 1.084 184 R HN 0.554 nan 8.270 nan 0.000 0.487 185 V N 3.879 123.798 119.914 0.008 0.000 2.569 185 V HA 0.472 4.592 4.120 0.000 0.000 0.301 185 V C -0.749 175.353 176.094 0.013 0.000 1.044 185 V CA -0.919 61.388 62.300 0.011 0.000 0.874 185 V CB 1.702 33.532 31.823 0.011 0.000 1.002 185 V HN 0.812 nan 8.190 nan 0.000 0.424 186 N N 2.102 120.809 118.700 0.012 0.000 2.647 186 N HA 0.857 5.597 4.740 0.000 0.000 0.266 186 N C -0.823 174.697 175.510 0.015 0.000 1.373 186 N CA -0.461 52.598 53.050 0.014 0.000 0.807 186 N CB 2.782 41.276 38.487 0.011 0.000 1.513 186 N HN 0.767 nan 8.380 nan 0.000 0.505 187 A N 0.537 123.362 122.820 0.009 0.000 2.413 187 A HA 0.777 5.097 4.320 0.000 0.000 0.307 187 A C -0.857 176.710 177.584 -0.028 0.000 1.087 187 A CA -0.563 51.474 52.037 -0.001 0.000 0.750 187 A CB 0.926 19.921 19.000 -0.009 0.000 1.296 187 A HN 0.576 nan 8.150 nan 0.000 0.423 188 I N 1.422 121.975 120.570 -0.029 0.000 2.389 188 I HA 0.290 4.460 4.170 0.000 0.000 0.288 188 I C 0.287 176.339 176.117 -0.110 0.000 0.999 188 I CA -0.262 61.006 61.300 -0.053 0.000 1.129 188 I CB 2.006 40.005 38.000 -0.001 0.000 1.288 188 I HN 0.531 nan 8.210 nan 0.000 0.444 189 S N 5.874 121.411 115.700 -0.273 0.000 2.415 189 S HA 0.650 5.120 4.470 0.000 0.000 0.313 189 S C -0.035 174.468 174.600 -0.163 0.000 1.067 189 S CA -0.530 57.459 58.200 -0.351 0.000 1.099 189 S CB 0.257 62.837 63.200 -1.035 0.000 0.991 189 S HN 0.647 nan 8.310 nan 0.000 0.491 190 A N 3.992 126.820 122.820 0.014 0.000 2.304 190 A HA 0.793 5.113 4.320 0.000 0.000 0.301 190 A C 0.771 178.460 177.584 0.175 0.000 1.132 190 A CA -0.320 51.764 52.037 0.078 0.000 0.819 190 A CB 0.481 19.525 19.000 0.073 0.000 1.094 190 A HN 0.872 nan 8.150 nan 0.000 0.492 191 G N 0.289 109.168 108.800 0.133 0.000 2.535 191 G HA2 0.571 4.531 3.960 0.000 0.000 0.303 191 G HA3 0.571 4.531 3.960 0.000 0.000 0.303 191 G C -2.834 172.129 174.900 0.104 0.000 1.237 191 G CA -1.488 43.696 45.100 0.140 0.000 0.986 191 G HN 0.536 nan 8.290 nan 0.000 0.494 192 P HA 0.296 nan 4.420 nan 0.000 0.271 192 P C -0.656 176.752 177.300 0.180 0.000 1.218 192 P CA -0.299 62.841 63.100 0.065 0.000 0.780 192 P CB 1.284 32.946 31.700 -0.065 0.000 0.901 193 V N 3.739 123.790 119.914 0.228 0.000 2.409 193 V HA 0.393 4.513 4.120 0.000 0.000 0.291 193 V C 0.678 176.802 176.094 0.050 0.000 1.020 193 V CA -0.563 61.816 62.300 0.133 0.000 0.848 193 V CB 1.218 33.080 31.823 0.065 0.000 0.990 193 V HN 0.572 nan 8.190 nan 0.000 0.430 209 D N 1.327 121.808 120.400 0.135 0.000 2.117 209 D HA -0.098 4.542 4.640 0.000 0.000 0.197 209 D C 1.822 178.156 176.300 0.056 0.000 0.987 209 D CA 1.273 55.323 54.000 0.084 0.000 0.829 209 D CB -0.076 40.765 40.800 0.068 0.000 0.961 209 D HN 0.345 nan 8.370 nan 0.000 0.460 210 R N 0.519 121.041 120.500 0.037 0.000 2.083 210 R HA -0.099 4.241 4.340 0.000 0.000 0.237 210 R C 2.479 178.811 176.300 0.053 0.000 1.137 210 R CA 0.826 56.952 56.100 0.042 0.000 0.951 210 R CB -0.447 29.871 30.300 0.029 0.000 0.851 210 R HN 0.075 nan 8.270 nan 0.000 0.434 211 V N 0.935 120.833 119.914 -0.026 0.000 2.287 211 V HA -0.269 3.851 4.120 0.000 0.000 0.248 211 V C 2.478 178.596 176.094 0.040 0.000 1.053 211 V CA 2.014 64.247 62.300 -0.111 0.000 1.027 211 V CB -0.825 30.822 31.823 -0.293 0.000 0.646 211 V HN 0.434 nan 8.190 nan 0.000 0.447 212 A N -0.798 122.050 122.820 0.046 0.000 1.940 212 A HA -0.311 4.009 4.320 0.000 0.000 0.219 212 A C 2.174 179.801 177.584 0.071 0.000 1.176 212 A CA 2.085 54.160 52.037 0.063 0.000 0.631 212 A CB -0.511 18.525 19.000 0.059 0.000 0.814 212 A HN 0.660 nan 8.150 nan 0.000 0.446 213 Q N -1.306 118.538 119.800 0.072 0.000 2.167 213 Q HA -0.097 4.244 4.340 0.000 0.000 0.202 213 Q C 1.881 177.926 176.000 0.075 0.000 0.970 213 Q CA 1.792 57.634 55.803 0.065 0.000 0.855 213 Q CB -0.166 28.607 28.738 0.058 0.000 0.911 213 Q HN 0.665 nan 8.270 nan 0.000 0.438 214 T N 0.291 114.920 114.554 0.125 0.000 3.031 214 T HA 0.190 4.541 4.350 0.000 0.000 0.254 214 T C 0.582 175.348 174.700 0.109 0.000 1.060 214 T CA 0.327 62.499 62.100 0.119 0.000 1.135 214 T CB 0.112 69.092 68.868 0.187 0.000 0.896 214 T HN 0.258 nan 8.240 nan 0.000 0.472 215 A N 2.447 125.385 122.820 0.197 0.000 2.511 215 A HA 0.302 4.622 4.320 0.000 0.000 0.242 215 A C -1.204 176.418 177.584 0.063 0.000 1.069 215 A CA -1.012 51.118 52.037 0.156 0.000 0.763 215 A CB 0.092 19.196 19.000 0.174 0.000 1.001 215 A HN 0.110 nan 8.150 nan 0.000 0.498 216 P HA -0.174 nan 4.420 nan 0.000 0.216 216 P C 1.046 178.355 177.300 0.016 0.000 1.153 216 P CA 1.214 64.317 63.100 0.005 0.000 0.858 216 P CB 0.026 31.719 31.700 -0.013 0.000 0.789 217 L N -1.937 119.303 121.223 0.029 0.000 2.610 217 L HA 0.074 4.414 4.340 0.000 0.000 0.232 217 L C 0.377 177.265 176.870 0.029 0.000 1.149 217 L CA 0.127 54.983 54.840 0.026 0.000 0.872 217 L CB -0.499 41.578 42.059 0.030 0.000 0.992 217 L HN -0.037 nan 8.230 nan 0.000 0.447 218 R N 1.369 121.892 120.500 0.038 0.000 3.416 218 R HA -0.184 4.156 4.340 0.000 0.000 0.263 218 R C -0.155 176.168 176.300 0.038 0.000 1.053 218 R CA 0.801 56.925 56.100 0.039 0.000 0.705 218 R CB -2.148 28.168 30.300 0.027 0.000 1.124 218 R HN 0.704 nan 8.270 nan 0.000 0.444 219 R N -1.759 118.768 120.500 0.044 0.000 2.712 219 R HA 0.398 4.738 4.340 0.000 0.000 0.272 219 R C -1.071 175.257 176.300 0.047 0.000 1.032 219 R CA -1.026 55.098 56.100 0.040 0.000 0.874 219 R CB 0.987 31.304 30.300 0.028 0.000 1.256 219 R HN -0.097 nan 8.270 nan 0.000 0.468 220 N N 0.900 119.629 118.700 0.047 0.000 2.493 220 N HA 0.328 5.068 4.740 0.000 0.000 0.275 220 N C 0.246 175.783 175.510 0.045 0.000 1.186 220 N CA -0.401 52.683 53.050 0.057 0.000 0.978 220 N CB 1.093 39.636 38.487 0.093 0.000 1.184 220 N HN 0.512 nan 8.380 nan 0.000 0.487 221 I N -1.831 118.770 120.570 0.051 0.000 3.079 221 I HA 0.343 4.513 4.170 0.000 0.000 0.295 221 I C 0.967 177.106 176.117 0.036 0.000 1.094 221 I CA -0.612 60.715 61.300 0.044 0.000 1.295 221 I CB 0.578 38.610 38.000 0.053 0.000 1.443 221 I HN 0.401 nan 8.210 nan 0.000 0.607 222 T N -0.205 114.367 114.554 0.029 0.000 2.950 222 T HA 0.301 4.651 4.350 0.000 0.000 0.288 222 T C 0.593 175.313 174.700 0.033 0.000 1.035 222 T CA -0.307 61.807 62.100 0.022 0.000 1.028 222 T CB 1.650 70.528 68.868 0.016 0.000 1.109 222 T HN 0.883 nan 8.240 nan 0.000 0.514 223 Q N 0.155 119.976 119.800 0.035 0.000 2.291 223 Q HA -0.114 4.226 4.340 0.000 0.000 0.205 223 Q C 1.253 177.284 176.000 0.052 0.000 0.970 223 Q CA 1.387 57.221 55.803 0.051 0.000 0.876 223 Q CB -0.296 28.481 28.738 0.064 0.000 0.935 223 Q HN 0.725 nan 8.270 nan 0.000 0.455 224 E N 1.621 121.846 120.200 0.043 0.000 2.150 224 E HA -0.135 4.215 4.350 0.000 0.000 0.193 224 E C 1.607 178.224 176.600 0.029 0.000 0.985 224 E CA 1.423 57.845 56.400 0.036 0.000 0.814 224 E CB 0.032 29.750 29.700 0.029 0.000 0.752 224 E HN 0.557 nan 8.360 nan 0.000 0.466 225 E N -0.091 120.126 120.200 0.028 0.000 2.150 225 E HA -0.110 4.241 4.350 0.000 0.000 0.193 225 E C 1.887 178.506 176.600 0.032 0.000 0.985 225 E CA 0.907 57.323 56.400 0.026 0.000 0.814 225 E CB 0.120 29.835 29.700 0.026 0.000 0.752 225 E HN 0.088 nan 8.360 nan 0.000 0.466 226 V N 0.616 120.553 119.914 0.038 0.000 2.407 226 V HA -0.117 4.003 4.120 0.000 0.000 0.245 226 V C 2.341 178.457 176.094 0.037 0.000 1.041 226 V CA 1.815 64.139 62.300 0.041 0.000 1.040 226 V CB -0.759 31.092 31.823 0.047 0.000 0.671 226 V HN 0.377 nan 8.190 nan 0.000 0.455 227 G N 0.347 109.167 108.800 0.034 0.000 2.440 227 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 227 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 227 G C 1.450 176.361 174.900 0.018 0.000 1.154 227 G CA 0.940 46.053 45.100 0.020 0.000 0.767 227 G HN 0.493 nan 8.290 nan 0.000 0.552 228 N N 0.127 118.843 118.700 0.026 0.000 2.188 228 N HA -0.066 4.674 4.740 0.000 0.000 0.184 228 N C 2.047 177.598 175.510 0.068 0.000 1.018 228 N CA 0.797 53.867 53.050 0.033 0.000 0.858 228 N CB -0.295 38.204 38.487 0.019 0.000 0.989 228 N HN 0.283 nan 8.380 nan 0.000 0.426 229 L N 0.905 122.168 121.223 0.066 0.000 2.093 229 L HA 0.084 4.424 4.340 0.000 0.000 0.208 229 L C 2.008 178.952 176.870 0.124 0.000 1.085 229 L CA 1.540 56.449 54.840 0.116 0.000 0.755 229 L CB -1.050 41.058 42.059 0.081 0.000 0.904 229 L HN 0.089 nan 8.230 nan 0.000 0.435 230 G N -0.379 108.454 108.800 0.055 0.000 2.402 230 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 230 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 230 G C 1.554 176.429 174.900 -0.041 0.000 1.162 230 G CA 0.889 45.994 45.100 0.008 0.000 0.777 230 G HN 0.427 nan 8.290 nan 0.000 0.539 231 L N -0.151 121.058 121.223 -0.023 0.000 2.017 231 L HA 0.064 4.404 4.340 0.000 0.000 0.208 231 L C 2.450 179.292 176.870 -0.048 0.000 1.073 231 L CA 1.907 56.706 54.840 -0.068 0.000 0.745 231 L CB -0.821 41.226 42.059 -0.020 0.000 0.894 231 L HN 0.205 nan 8.230 nan 0.000 0.432 232 F N 0.092 119.994 119.950 -0.080 0.000 2.065 232 F HA -0.258 4.269 4.527 0.000 0.000 0.298 232 F C 2.096 177.855 175.800 -0.068 0.000 1.112 232 F CA 2.157 60.120 58.000 -0.061 0.000 1.212 232 F CB -0.633 38.347 39.000 -0.033 0.000 0.975 232 F HN 0.083 nan 8.300 nan 0.000 0.476 233 L N -0.200 120.877 121.223 -0.243 0.000 2.127 233 L HA -0.245 4.095 4.340 0.000 0.000 0.211 233 L C 2.442 179.123 176.870 -0.315 0.000 1.089 233 L CA 1.203 55.844 54.840 -0.331 0.000 0.757 233 L CB -0.691 41.322 42.059 -0.077 0.000 0.899 233 L HN 0.287 nan 8.230 nan 0.000 0.434 234 L N -0.966 120.072 121.223 -0.309 0.000 2.270 234 L HA 0.002 4.342 4.340 0.000 0.000 0.210 234 L C 1.681 178.300 176.870 -0.418 0.000 1.104 234 L CA -0.062 54.531 54.840 -0.411 0.000 0.804 234 L CB -0.249 41.387 42.059 -0.705 0.000 0.937 234 L HN 0.285 nan 8.230 nan 0.000 0.450 235 S N 0.292 115.775 115.700 -0.361 0.000 2.584 235 S HA 0.113 4.583 4.470 0.000 0.000 0.270 235 S C -1.452 173.046 174.600 -0.170 0.000 1.346 235 S CA -1.053 57.017 58.200 -0.216 0.000 1.018 235 S CB 0.385 63.497 63.200 -0.148 0.000 0.899 235 S HN -0.015 nan 8.310 nan 0.000 0.542 236 P HA -0.006 nan 4.420 nan 0.000 0.231 236 P C 1.269 178.519 177.300 -0.084 0.000 1.158 236 P CA 0.617 63.685 63.100 -0.055 0.000 0.763 236 P CB -0.148 31.549 31.700 -0.005 0.000 0.805 237 L N -0.683 120.473 121.223 -0.112 0.000 2.275 237 L HA -0.045 4.295 4.340 0.000 0.000 0.215 237 L C 2.053 178.809 176.870 -0.190 0.000 1.119 237 L CA 1.198 56.008 54.840 -0.050 0.000 0.790 237 L CB -0.690 41.445 42.059 0.128 0.000 0.919 237 L HN -0.042 nan 8.230 nan 0.000 0.443 238 A N -0.806 121.716 122.820 -0.497 0.000 2.610 238 A HA 0.127 4.447 4.320 0.000 0.000 0.286 238 A C 1.946 179.393 177.584 -0.227 0.000 1.306 238 A CA 0.377 52.092 52.037 -0.537 0.000 0.942 238 A CB -0.252 18.148 19.000 -0.999 0.000 1.112 238 A HN 0.360 nan 8.150 nan 0.000 0.527 239 S N -1.080 114.541 115.700 -0.132 0.000 2.462 239 S HA -0.075 4.396 4.470 0.000 0.000 0.243 239 S C 1.496 176.073 174.600 -0.039 0.000 1.003 239 S CA 1.427 59.586 58.200 -0.068 0.000 0.970 239 S CB -0.366 62.812 63.200 -0.037 0.000 0.762 239 S HN 0.712 nan 8.310 nan 0.000 0.510 240 G N 0.248 109.032 108.800 -0.027 0.000 3.233 240 G HA2 0.463 4.424 3.960 0.000 0.000 0.234 240 G HA3 0.463 4.424 3.960 0.000 0.000 0.234 240 G C 0.165 175.066 174.900 0.003 0.000 1.137 240 G CA -0.465 44.634 45.100 -0.003 0.000 0.763 240 G HN 0.533 nan 8.290 nan 0.000 0.549 241 I N 1.076 121.636 120.570 -0.016 0.000 2.339 241 I HA 0.484 4.654 4.170 0.000 0.000 0.290 241 I C -0.325 175.787 176.117 -0.008 0.000 0.994 241 I CA -0.311 60.989 61.300 0.000 0.000 1.191 241 I CB 2.196 40.201 38.000 0.009 0.000 1.343 241 I HN -0.115 nan 8.210 nan 0.000 0.458 242 T N 3.280 117.840 114.554 0.010 0.000 2.885 242 T HA 0.524 4.874 4.350 0.000 0.000 0.322 242 T C 0.356 175.068 174.700 0.021 0.000 1.387 242 T CA 0.303 62.409 62.100 0.010 0.000 1.041 242 T CB 1.504 70.376 68.868 0.007 0.000 1.287 242 T HN 0.966 nan 8.240 nan 0.000 0.491 243 G N 2.249 111.063 108.800 0.023 0.000 2.153 243 G HA2 -0.192 3.768 3.960 0.000 0.000 0.252 243 G HA3 -0.192 3.768 3.960 0.000 0.000 0.252 243 G C -0.093 174.827 174.900 0.034 0.000 0.994 243 G CA 0.873 45.990 45.100 0.028 0.000 0.698 243 G HN 0.872 nan 8.290 nan 0.000 0.521 244 E N -0.539 119.683 120.200 0.037 0.000 2.242 244 E HA 0.623 4.973 4.350 0.000 0.000 0.275 244 E C -0.094 176.531 176.600 0.041 0.000 1.002 244 E CA -0.672 55.758 56.400 0.050 0.000 0.841 244 E CB 1.632 31.368 29.700 0.061 0.000 1.109 244 E HN 0.263 nan 8.360 nan 0.000 0.394 245 V N 4.831 124.776 119.914 0.052 0.000 2.304 245 V HA 0.285 4.405 4.120 0.000 0.000 0.278 245 V C -0.708 175.397 176.094 0.018 0.000 1.018 245 V CA -0.805 61.492 62.300 -0.005 0.000 0.814 245 V CB 1.263 33.078 31.823 -0.013 0.000 1.021 245 V HN 0.518 nan 8.190 nan 0.000 0.440 246 V N 5.561 125.468 119.914 -0.012 0.000 2.407 246 V HA 0.403 4.523 4.120 0.000 0.000 0.278 246 V C -0.569 175.502 176.094 -0.039 0.000 1.037 246 V CA -0.733 61.604 62.300 0.061 0.000 0.900 246 V CB 1.178 33.054 31.823 0.089 0.000 0.983 246 V HN 0.673 nan 8.190 nan 0.000 0.459 247 Y N 3.232 123.506 120.300 -0.044 0.000 2.327 247 Y HA 0.475 5.025 4.550 0.001 0.000 0.336 247 Y C 0.310 176.198 175.900 -0.020 0.000 1.035 247 Y CA -0.411 57.627 58.100 -0.102 0.000 1.165 247 Y CB 1.705 39.967 38.460 -0.331 0.000 1.181 247 Y HN 0.368 nan 8.280 nan 0.000 0.494 248 V N 5.440 125.411 119.914 0.095 0.000 2.315 248 V HA 0.367 4.488 4.120 0.000 0.000 0.265 248 V C -0.844 175.309 176.094 0.098 0.000 1.019 248 V CA -0.345 62.008 62.300 0.088 0.000 0.824 248 V CB 0.347 32.203 31.823 0.054 0.000 1.072 248 V HN 0.917 nan 8.190 nan 0.000 0.448 249 D N 4.378 124.858 120.400 0.134 0.000 2.651 249 D HA 0.288 4.928 4.640 0.000 0.000 0.280 249 D C 0.708 177.089 176.300 0.134 0.000 1.496 249 D CA 0.304 54.383 54.000 0.132 0.000 0.792 249 D CB 0.540 41.439 40.800 0.166 0.000 1.144 249 D HN 1.146 nan 8.370 nan 0.000 0.470 250 A N 0.001 122.886 122.820 0.108 0.000 2.847 250 A HA 0.068 4.388 4.320 0.000 0.000 0.263 250 A C 1.809 179.450 177.584 0.096 0.000 1.391 250 A CA 1.421 53.510 52.037 0.088 0.000 0.866 250 A CB -2.154 16.893 19.000 0.078 0.000 1.057 250 A HN 1.624 nan 8.150 nan 0.000 0.673 251 G N -3.286 105.587 108.800 0.123 0.000 2.159 251 G HA2 -0.373 3.587 3.960 0.000 0.000 0.256 251 G HA3 -0.373 3.587 3.960 0.000 0.000 0.256 251 G C 0.799 175.724 174.900 0.041 0.000 0.977 251 G CA 1.485 46.631 45.100 0.076 0.000 0.652 251 G HN 1.981 nan 8.290 nan 0.000 0.531 252 Y N 1.580 121.869 120.300 -0.018 0.000 2.069 252 Y HA -0.302 4.248 4.550 0.001 0.000 0.278 252 Y C 2.641 178.444 175.900 -0.163 0.000 1.175 252 Y CA 2.961 61.006 58.100 -0.092 0.000 1.134 252 Y CB -0.604 37.784 38.460 -0.120 0.000 0.965 252 Y HN 0.746 nan 8.280 nan 0.000 0.498 253 H N -0.426 118.450 119.070 -0.323 0.000 2.543 253 H HA 0.031 4.588 4.556 0.000 0.000 0.286 253 H C 1.025 176.146 175.328 -0.344 0.000 1.037 253 H CA 0.596 56.376 56.048 -0.446 0.000 1.250 253 H CB -0.842 28.692 29.762 -0.381 0.000 1.373 253 H HN 0.467 nan 8.280 nan 0.000 0.580 259 L N 0.000 121.234 121.223 0.018 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.849 54.840 0.014 0.000 0.813 259 L CB 0.000 42.066 42.059 0.011 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502