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 3njd_1_A DATA FIRST_RESID 8 DATA SEQUENCE VDFDNLKTMT YEVTDRVARI TFNRPEKGNA IVADTPLELS ALVERADLDP DATA SEQUENCE DVHVILVSGR GEGFCAGFDX XXXXXXXXXX XXXXPYEGTV LSGKTQALNH DATA SEQUENCE LPDEPWDPMV DYQMMSRFVR GFASLMHCDK PTVVKIHGYC VAGGTDIALH DATA SEQUENCE ADQVIAAADA KIGYPPMRVW GVPAAGLWAH RLGDQRAKRL LFTGDCITGA DATA SEQUENCE QAAEWGLAVE APDPADLDAR TERLVERIAA MPVNQLIMAK LACNTALLNQ DATA SEQUENCE GVATSQMVST VFDGIARHTP EGHAFVATAR EHGFREAVRR RDEPMGDHGR DATA SEQUENCE RASDV 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.917 176.094 -0.295 0.000 1.182 8 V CA 0.000 62.204 62.300 -0.160 0.000 1.235 8 V CB 0.000 31.767 31.823 -0.092 0.000 1.184 9 D N 3.737 124.025 120.400 -0.188 0.000 2.373 9 D HA 0.444 5.084 4.640 -0.001 0.000 0.227 9 D C 0.635 176.901 176.300 -0.057 0.000 1.091 9 D CA -0.472 53.415 54.000 -0.189 0.000 0.840 9 D CB 1.053 41.798 40.800 -0.092 0.000 1.060 9 D HN 0.259 nan 8.370 nan 0.000 0.502 10 F N 1.442 121.372 119.950 -0.034 0.000 2.333 10 F HA -0.061 4.466 4.527 -0.001 0.000 0.300 10 F C 1.820 177.619 175.800 -0.003 0.000 1.083 10 F CA 0.537 58.516 58.000 -0.035 0.000 1.395 10 F CB -0.205 38.755 39.000 -0.067 0.000 1.056 10 F HN 0.396 nan 8.300 nan 0.000 0.529 11 D N -1.092 119.396 120.400 0.148 0.000 2.350 11 D HA -0.023 4.617 4.640 -0.001 0.000 0.213 11 D C 0.487 176.828 176.300 0.068 0.000 1.031 11 D CA 0.532 54.591 54.000 0.098 0.000 0.861 11 D CB -0.107 40.732 40.800 0.065 0.000 0.926 11 D HN 0.126 nan 8.370 nan 0.000 0.520 12 N N 0.569 119.305 118.700 0.059 0.000 2.687 12 N HA 0.139 4.878 4.740 -0.001 0.000 0.275 12 N C -1.115 174.423 175.510 0.048 0.000 1.789 12 N CA -0.163 52.912 53.050 0.041 0.000 0.806 12 N CB 0.108 38.604 38.487 0.014 0.000 1.256 12 N HN -0.082 nan 8.380 nan 0.000 0.500 13 L N 0.720 121.989 121.223 0.077 0.000 2.417 13 L HA 0.392 4.731 4.340 -0.001 0.000 0.268 13 L C 1.699 178.607 176.870 0.064 0.000 1.158 13 L CA -0.131 54.760 54.840 0.085 0.000 0.819 13 L CB 0.762 42.895 42.059 0.122 0.000 1.112 13 L HN 0.352 nan 8.230 nan 0.000 0.458 14 K N 0.364 120.798 120.400 0.056 0.000 2.370 14 K HA 0.053 4.372 4.320 -0.001 0.000 0.194 14 K C 1.402 178.030 176.600 0.048 0.000 1.070 14 K CA 0.905 57.218 56.287 0.042 0.000 0.998 14 K CB 0.035 32.551 32.500 0.027 0.000 0.911 14 K HN 0.842 nan 8.250 nan 0.000 0.533 15 T N -2.687 111.904 114.554 0.062 0.000 2.975 15 T HA 0.383 4.732 4.350 -0.001 0.000 0.261 15 T C 0.503 175.265 174.700 0.103 0.000 0.984 15 T CA 0.439 62.571 62.100 0.054 0.000 0.911 15 T CB -0.491 68.391 68.868 0.023 0.000 1.127 15 T HN 0.561 nan 8.240 nan 0.000 0.514 16 M N 0.490 120.172 119.600 0.136 0.000 2.732 16 M HA 0.648 5.128 4.480 -0.001 0.000 0.272 16 M C -1.470 174.920 176.300 0.149 0.000 1.203 16 M CA -0.945 54.468 55.300 0.188 0.000 0.841 16 M CB 1.716 34.492 32.600 0.293 0.000 1.685 16 M HN 0.016 nan 8.290 nan 0.000 0.492 17 T N -1.350 113.283 114.554 0.132 0.000 2.950 17 T HA 0.715 5.064 4.350 -0.001 0.000 0.288 17 T C -1.534 173.258 174.700 0.154 0.000 1.035 17 T CA -0.569 61.603 62.100 0.120 0.000 1.028 17 T CB 2.013 70.921 68.868 0.068 0.000 1.109 17 T HN 0.749 nan 8.240 nan 0.000 0.514 18 Y N 0.126 120.422 120.300 -0.007 0.000 2.373 18 Y HA 0.617 5.167 4.550 -0.001 0.000 0.336 18 Y C -0.659 175.211 175.900 -0.049 0.000 0.979 18 Y CA -0.750 57.324 58.100 -0.044 0.000 1.080 18 Y CB 1.695 40.099 38.460 -0.094 0.000 1.190 18 Y HN 1.011 nan 8.280 nan 0.000 0.446 19 E N 5.094 124.974 120.200 -0.534 0.000 2.304 19 E HA 0.525 4.875 4.350 -0.001 0.000 0.277 19 E C -2.098 174.198 176.600 -0.507 0.000 0.898 19 E CA -0.756 55.419 56.400 -0.374 0.000 0.764 19 E CB 1.969 31.561 29.700 -0.180 0.000 1.216 19 E HN 0.504 nan 8.360 nan 0.000 0.419 20 V N 3.280 122.978 119.914 -0.359 0.000 2.370 20 V HA 0.410 4.529 4.120 -0.001 0.000 0.279 20 V C -0.045 175.965 176.094 -0.140 0.000 1.029 20 V CA -0.393 61.757 62.300 -0.250 0.000 0.870 20 V CB 1.324 33.057 31.823 -0.150 0.000 0.984 20 V HN 0.777 nan 8.190 nan 0.000 0.451 21 T N 0.681 115.160 114.554 -0.124 0.000 2.864 21 T HA 0.505 4.855 4.350 -0.001 0.000 0.310 21 T C -0.136 174.518 174.700 -0.077 0.000 1.040 21 T CA -0.525 61.522 62.100 -0.088 0.000 0.977 21 T CB 1.263 70.079 68.868 -0.086 0.000 0.976 21 T HN 0.701 nan 8.240 nan 0.000 0.459 22 D N 3.025 123.387 120.400 -0.063 0.000 4.454 22 D HA -0.214 4.426 4.640 -0.001 0.000 0.140 22 D C 0.965 177.229 176.300 -0.060 0.000 0.720 22 D CA 1.254 55.217 54.000 -0.063 0.000 1.158 22 D CB -0.556 40.199 40.800 -0.074 0.000 0.598 22 D HN 0.705 nan 8.370 nan 0.000 0.553 23 R N 0.106 120.556 120.500 -0.083 0.000 2.543 23 R HA 0.388 4.727 4.340 -0.001 0.000 0.323 23 R C -0.423 175.863 176.300 -0.024 0.000 1.002 23 R CA -0.031 56.032 56.100 -0.062 0.000 1.106 23 R CB 1.388 31.527 30.300 -0.268 0.000 1.280 23 R HN 0.008 nan 8.270 nan 0.000 0.549 24 V N 1.446 121.326 119.914 -0.058 0.000 2.370 24 V HA 0.482 4.602 4.120 -0.001 0.000 0.283 24 V C 0.003 176.029 176.094 -0.114 0.000 1.023 24 V CA -1.037 61.224 62.300 -0.065 0.000 0.857 24 V CB 1.441 33.219 31.823 -0.075 0.000 0.985 24 V HN 0.163 nan 8.190 nan 0.000 0.443 25 A N 6.173 128.925 122.820 -0.114 0.000 2.279 25 A HA 0.598 4.918 4.320 -0.001 0.000 0.306 25 A C 0.269 177.715 177.584 -0.231 0.000 1.300 25 A CA -0.493 51.398 52.037 -0.244 0.000 0.925 25 A CB 0.066 18.986 19.000 -0.134 0.000 1.152 25 A HN 0.842 nan 8.150 nan 0.000 0.544 26 R N 2.641 122.952 120.500 -0.316 0.000 2.198 26 R HA 0.434 4.773 4.340 -0.001 0.000 0.339 26 R C -1.065 175.121 176.300 -0.190 0.000 1.020 26 R CA -0.032 55.943 56.100 -0.209 0.000 0.864 26 R CB 0.979 31.172 30.300 -0.179 0.000 1.105 26 R HN 0.672 nan 8.270 nan 0.000 0.463 27 I N 2.997 123.514 120.570 -0.088 0.000 2.330 27 I HA 0.208 4.378 4.170 -0.001 0.000 0.286 27 I C -0.282 175.766 176.117 -0.115 0.000 1.025 27 I CA -0.240 61.057 61.300 -0.003 0.000 1.197 27 I CB 1.778 39.829 38.000 0.085 0.000 1.358 27 I HN 0.471 nan 8.210 nan 0.000 0.467 28 T N 5.925 120.433 114.554 -0.077 0.000 2.840 28 T HA 0.467 4.816 4.350 -0.001 0.000 0.287 28 T C -0.211 174.482 174.700 -0.012 0.000 0.991 28 T CA -0.505 61.507 62.100 -0.147 0.000 0.964 28 T CB 0.683 69.500 68.868 -0.085 0.000 0.954 28 T HN 0.012 nan 8.240 nan 0.000 0.438 29 F N 2.676 122.596 119.950 -0.050 0.000 2.518 29 F HA 0.297 4.824 4.527 -0.001 0.000 0.359 29 F C 1.380 177.159 175.800 -0.034 0.000 1.118 29 F CA -0.929 57.028 58.000 -0.071 0.000 1.287 29 F CB 0.214 39.111 39.000 -0.172 0.000 1.132 29 F HN 0.482 nan 8.300 nan 0.000 0.587 30 N N 1.476 120.285 118.700 0.182 0.000 2.517 30 N HA 0.175 4.914 4.740 -0.001 0.000 0.285 30 N C -0.564 174.988 175.510 0.070 0.000 1.528 30 N CA -0.106 53.005 53.050 0.102 0.000 0.892 30 N CB 0.137 38.675 38.487 0.086 0.000 1.356 30 N HN 0.481 nan 8.380 nan 0.000 0.495 31 R N 0.393 120.929 120.500 0.061 0.000 2.886 31 R HA 0.277 4.616 4.340 -0.001 0.000 0.306 31 R C -1.796 174.532 176.300 0.046 0.000 1.300 31 R CA -1.251 54.870 56.100 0.036 0.000 1.441 31 R CB 1.041 31.343 30.300 0.004 0.000 1.328 31 R HN 0.163 nan 8.270 nan 0.000 0.629 32 P HA -0.144 nan 4.420 nan 0.000 0.218 32 P C 0.348 177.693 177.300 0.075 0.000 1.149 32 P CA 1.209 64.356 63.100 0.079 0.000 0.817 32 P CB 0.469 32.215 31.700 0.077 0.000 0.785 33 E N 0.479 120.712 120.200 0.056 0.000 2.267 33 E HA -0.116 4.234 4.350 -0.001 0.000 0.197 33 E C 1.983 178.610 176.600 0.044 0.000 0.998 33 E CA 1.833 58.262 56.400 0.048 0.000 0.830 33 E CB -0.896 28.825 29.700 0.035 0.000 0.751 33 E HN 0.339 nan 8.360 nan 0.000 0.491 34 K N -0.177 120.247 120.400 0.039 0.000 2.455 34 K HA 0.438 4.757 4.320 -0.001 0.000 0.206 34 K C 1.071 177.694 176.600 0.039 0.000 1.027 34 K CA 0.281 56.584 56.287 0.025 0.000 1.113 34 K CB -0.359 32.142 32.500 0.001 0.000 0.850 34 K HN 0.217 nan 8.250 nan 0.000 0.503 35 G N 1.727 110.580 108.800 0.088 0.000 2.198 35 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 35 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 35 G C 0.274 175.240 174.900 0.111 0.000 1.025 35 G CA 0.208 45.409 45.100 0.167 0.000 0.769 35 G HN 0.832 nan 8.290 nan 0.000 0.507 36 N N -2.158 116.562 118.700 0.033 0.000 2.721 36 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 36 N C 0.865 176.261 175.510 -0.191 0.000 1.072 36 N CA 1.468 54.471 53.050 -0.078 0.000 0.710 36 N CB -1.474 36.980 38.487 -0.055 0.000 0.993 36 N HN 1.905 nan 8.380 nan 0.000 0.547 37 A N 0.155 122.909 122.820 -0.109 0.000 2.483 37 A HA 0.362 4.681 4.320 -0.001 0.000 0.238 37 A C 0.934 178.410 177.584 -0.180 0.000 1.070 37 A CA -0.069 51.889 52.037 -0.132 0.000 0.770 37 A CB 0.304 19.261 19.000 -0.073 0.000 1.008 37 A HN 0.337 nan 8.150 nan 0.000 0.497 38 I N 2.130 122.558 120.570 -0.237 0.000 2.496 38 I HA 0.320 4.490 4.170 -0.001 0.000 0.285 38 I C 0.412 176.531 176.117 0.004 0.000 1.080 38 I CA 0.031 61.201 61.300 -0.216 0.000 1.404 38 I CB 0.654 38.328 38.000 -0.542 0.000 1.403 38 I HN 0.571 nan 8.210 nan 0.000 0.539 39 V N 2.931 122.923 119.914 0.130 0.000 3.164 39 V HA 0.675 4.795 4.120 -0.001 0.000 0.313 39 V C 0.868 177.206 176.094 0.406 0.000 1.188 39 V CA -0.333 62.110 62.300 0.238 0.000 1.058 39 V CB 1.270 33.166 31.823 0.122 0.000 1.110 39 V HN 0.732 nan 8.190 nan 0.000 0.453 40 A N -0.525 122.511 122.820 0.360 0.000 1.948 40 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 40 A C 1.582 179.232 177.584 0.110 0.000 1.177 40 A CA 2.313 54.511 52.037 0.267 0.000 0.636 40 A CB -0.912 18.241 19.000 0.255 0.000 0.815 40 A HN 0.975 nan 8.150 nan 0.000 0.449 41 D N -0.967 119.492 120.400 0.098 0.000 2.317 41 D HA -0.041 4.599 4.640 -0.001 0.000 0.211 41 D C 1.839 178.186 176.300 0.077 0.000 0.966 41 D CA 1.333 55.364 54.000 0.051 0.000 0.876 41 D CB -0.306 40.512 40.800 0.031 0.000 0.927 41 D HN 0.426 nan 8.370 nan 0.000 0.519 42 T N 1.528 116.158 114.554 0.126 0.000 2.652 42 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 42 T C -0.821 173.993 174.700 0.190 0.000 1.039 42 T CA 1.239 63.417 62.100 0.129 0.000 1.153 42 T CB -1.048 67.886 68.868 0.111 0.000 0.863 42 T HN 0.258 nan 8.240 nan 0.000 0.428 43 P HA 0.048 nan 4.420 nan 0.000 0.221 43 P C 1.536 178.870 177.300 0.057 0.000 1.150 43 P CA 0.873 64.049 63.100 0.126 0.000 0.800 43 P CB -0.223 31.392 31.700 -0.141 0.000 0.787 44 L N -0.167 121.070 121.223 0.025 0.000 2.044 44 L HA -0.093 4.246 4.340 -0.001 0.000 0.205 44 L C 2.695 179.604 176.870 0.065 0.000 1.075 44 L CA 1.505 56.357 54.840 0.021 0.000 0.747 44 L CB -1.018 41.040 42.059 -0.003 0.000 0.903 44 L HN -0.044 nan 8.230 nan 0.000 0.435 45 E N 0.153 120.406 120.200 0.088 0.000 2.072 45 E HA -0.248 4.102 4.350 -0.001 0.000 0.191 45 E C 2.114 178.805 176.600 0.152 0.000 0.985 45 E CA 1.013 57.488 56.400 0.124 0.000 0.801 45 E CB -0.171 29.604 29.700 0.126 0.000 0.750 45 E HN 0.214 nan 8.360 nan 0.000 0.452 46 L N 1.054 122.382 121.223 0.173 0.000 1.989 46 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 46 L C 2.460 179.425 176.870 0.158 0.000 1.071 46 L CA 2.046 57.008 54.840 0.204 0.000 0.749 46 L CB -0.787 41.434 42.059 0.270 0.000 0.890 46 L HN 0.004 nan 8.230 nan 0.000 0.431 47 S N -1.025 114.753 115.700 0.129 0.000 2.368 47 S HA -0.160 4.310 4.470 -0.001 0.000 0.225 47 S C 2.128 176.783 174.600 0.091 0.000 1.030 47 S CA 1.232 59.489 58.200 0.095 0.000 0.999 47 S CB -0.480 62.755 63.200 0.060 0.000 0.844 47 S HN 0.639 nan 8.310 nan 0.000 0.459 48 A N 1.234 124.119 122.820 0.108 0.000 1.902 48 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 48 A C 2.222 179.882 177.584 0.127 0.000 1.181 48 A CA 1.358 53.487 52.037 0.153 0.000 0.623 48 A CB -0.714 18.412 19.000 0.209 0.000 0.818 48 A HN 0.580 nan 8.150 nan 0.000 0.443 49 L N -0.744 120.516 121.223 0.062 0.000 2.109 49 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 49 L C 2.493 179.353 176.870 -0.018 0.000 1.086 49 L CA 0.672 55.435 54.840 -0.127 0.000 0.760 49 L CB -0.472 41.584 42.059 -0.005 0.000 0.910 49 L HN 0.227 nan 8.230 nan 0.000 0.437 50 V N 0.148 120.107 119.914 0.074 0.000 2.287 50 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 50 V C 2.540 178.670 176.094 0.059 0.000 1.053 50 V CA 2.114 64.468 62.300 0.089 0.000 1.027 50 V CB -0.388 31.494 31.823 0.097 0.000 0.646 50 V HN 0.459 nan 8.190 nan 0.000 0.447 51 E N 0.584 120.813 120.200 0.049 0.000 2.077 51 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 51 E C 2.342 178.953 176.600 0.017 0.000 0.989 51 E CA 1.738 58.163 56.400 0.042 0.000 0.800 51 E CB -0.354 29.380 29.700 0.057 0.000 0.746 51 E HN 0.460 nan 8.360 nan 0.000 0.452 52 R N -0.254 120.219 120.500 -0.045 0.000 2.083 52 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 52 R C 2.199 178.470 176.300 -0.048 0.000 1.137 52 R CA 1.575 57.589 56.100 -0.143 0.000 0.951 52 R CB -0.458 29.499 30.300 -0.572 0.000 0.851 52 R HN 0.266 nan 8.270 nan 0.000 0.434 53 A N 0.929 123.770 122.820 0.035 0.000 1.902 53 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 53 A C 1.764 179.390 177.584 0.070 0.000 1.181 53 A CA 1.848 53.966 52.037 0.134 0.000 0.623 53 A CB -0.637 18.476 19.000 0.189 0.000 0.818 53 A HN 0.387 nan 8.150 nan 0.000 0.443 54 D N -0.071 120.359 120.400 0.050 0.000 2.149 54 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 54 D C 1.726 178.039 176.300 0.021 0.000 0.990 54 D CA 1.059 55.078 54.000 0.033 0.000 0.839 54 D CB -0.195 40.625 40.800 0.034 0.000 0.948 54 D HN 0.454 nan 8.370 nan 0.000 0.460 55 L N -0.135 121.102 121.223 0.023 0.000 2.492 55 L HA 0.022 4.362 4.340 -0.001 0.000 0.223 55 L C 0.631 177.513 176.870 0.020 0.000 1.132 55 L CA 0.052 54.903 54.840 0.019 0.000 0.850 55 L CB 0.052 42.124 42.059 0.022 0.000 0.966 55 L HN -0.108 nan 8.230 nan 0.000 0.454 56 D N 1.293 121.711 120.400 0.029 0.000 2.339 56 D HA 0.103 4.742 4.640 -0.001 0.000 0.241 56 D C -1.568 174.749 176.300 0.028 0.000 1.183 56 D CA -2.237 51.785 54.000 0.037 0.000 0.859 56 D CB 1.589 42.427 40.800 0.063 0.000 1.067 56 D HN -0.078 nan 8.370 nan 0.000 0.484 57 P HA -0.032 nan 4.420 nan 0.000 0.230 57 P C 0.276 177.596 177.300 0.034 0.000 1.158 57 P CA 0.490 63.592 63.100 0.002 0.000 0.769 57 P CB 0.545 32.247 31.700 0.004 0.000 0.807 58 D N -0.582 119.859 120.400 0.067 0.000 2.340 58 D HA 0.043 4.682 4.640 -0.001 0.000 0.220 58 D C 0.421 176.826 176.300 0.176 0.000 1.039 58 D CA 0.353 54.421 54.000 0.114 0.000 0.866 58 D CB 0.399 41.240 40.800 0.068 0.000 0.913 58 D HN 0.067 nan 8.370 nan 0.000 0.523 59 V N 1.011 121.010 119.914 0.142 0.000 2.394 59 V HA 0.150 4.270 4.120 -0.001 0.000 0.282 59 V C 0.939 177.136 176.094 0.173 0.000 1.031 59 V CA -0.434 61.955 62.300 0.149 0.000 0.881 59 V CB 1.822 33.696 31.823 0.084 0.000 0.982 59 V HN 0.196 nan 8.190 nan 0.000 0.451 60 H N 2.860 121.927 119.070 -0.006 0.000 2.855 60 H HA 0.412 4.968 4.556 -0.001 0.000 0.259 60 H C -0.028 175.297 175.328 -0.004 0.000 0.972 60 H CA 0.400 56.446 56.048 -0.003 0.000 1.213 60 H CB 2.010 31.767 29.762 -0.008 0.000 1.451 60 H HN 0.384 nan 8.280 nan 0.000 0.484 61 V N 1.406 121.389 119.914 0.114 0.000 2.969 61 V HA 0.324 4.444 4.120 -0.001 0.000 0.304 61 V C -1.631 174.477 176.094 0.025 0.000 1.192 61 V CA -0.721 61.611 62.300 0.054 0.000 0.962 61 V CB 2.768 34.614 31.823 0.038 0.000 1.045 61 V HN 0.069 nan 8.190 nan 0.000 0.428 62 I N 6.293 126.875 120.570 0.020 0.000 2.378 62 I HA 0.492 4.662 4.170 -0.001 0.000 0.291 62 I C -0.986 175.128 176.117 -0.005 0.000 0.992 62 I CA -0.687 60.621 61.300 0.013 0.000 1.154 62 I CB 1.719 39.746 38.000 0.045 0.000 1.315 62 I HN 0.445 nan 8.210 nan 0.000 0.448 63 L N 8.705 129.909 121.223 -0.032 0.000 2.319 63 L HA 0.583 4.922 4.340 -0.001 0.000 0.281 63 L C -0.857 175.979 176.870 -0.055 0.000 1.005 63 L CA -0.391 54.423 54.840 -0.043 0.000 0.828 63 L CB 1.520 43.543 42.059 -0.060 0.000 1.227 63 L HN 0.290 nan 8.230 nan 0.000 0.415 64 V N 4.658 124.548 119.914 -0.041 0.000 2.398 64 V HA 0.875 4.995 4.120 -0.001 0.000 0.286 64 V C 0.000 176.064 176.094 -0.050 0.000 1.026 64 V CA 0.026 62.279 62.300 -0.078 0.000 0.868 64 V CB 1.321 33.146 31.823 0.002 0.000 0.982 64 V HN 0.978 nan 8.190 nan 0.000 0.443 65 S N 3.007 118.580 115.700 -0.212 0.000 2.656 65 S HA 0.913 5.382 4.470 -0.001 0.000 0.273 65 S C -0.450 173.914 174.600 -0.393 0.000 1.168 65 S CA -0.290 57.864 58.200 -0.077 0.000 0.817 65 S CB 1.893 65.076 63.200 -0.028 0.000 1.146 65 S HN 1.134 nan 8.310 nan 0.000 0.475 66 G N -0.050 108.696 108.800 -0.091 0.000 2.481 66 G HA2 0.656 4.616 3.960 -0.001 0.000 0.315 66 G HA3 0.656 4.616 3.960 -0.001 0.000 0.315 66 G C -0.911 174.062 174.900 0.121 0.000 1.231 66 G CA -1.050 44.031 45.100 -0.032 0.000 0.968 66 G HN 0.747 nan 8.290 nan 0.000 0.482 67 R N -0.397 120.162 120.500 0.098 0.000 2.580 67 R HA 0.653 4.993 4.340 -0.001 0.000 0.267 67 R C 1.094 177.476 176.300 0.138 0.000 1.125 67 R CA 0.908 57.061 56.100 0.088 0.000 1.188 67 R CB 0.765 31.100 30.300 0.058 0.000 1.155 67 R HN 1.201 nan 8.270 nan 0.000 0.586 68 G N 0.568 109.441 108.800 0.121 0.000 2.525 68 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.248 68 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.248 68 G C 0.271 175.298 174.900 0.211 0.000 1.238 68 G CA -0.054 45.126 45.100 0.133 0.000 0.926 68 G HN 0.572 nan 8.290 nan 0.000 0.574 69 E N 1.346 121.621 120.200 0.126 0.000 2.371 69 E HA 0.304 4.654 4.350 -0.001 0.000 0.194 69 E C 1.239 177.606 176.600 -0.389 0.000 1.012 69 E CA 1.300 57.739 56.400 0.064 0.000 0.860 69 E CB 0.363 30.157 29.700 0.157 0.000 0.811 69 E HN 1.227 nan 8.360 nan 0.000 0.502 70 G N -0.664 107.675 108.800 -0.768 0.000 2.608 70 G HA2 0.241 4.201 3.960 -0.001 0.000 0.291 70 G HA3 0.241 4.201 3.960 -0.001 0.000 0.291 70 G C -0.386 174.029 174.900 -0.807 0.000 1.425 70 G CA -0.666 43.484 45.100 -1.583 0.000 0.787 70 G HN 0.001 nan 8.290 nan 0.000 0.484 71 F N -0.088 119.453 119.950 -0.682 0.000 2.039 71 F HA 0.293 4.820 4.527 -0.001 0.000 0.294 71 F C 0.994 176.862 175.800 0.113 0.000 1.130 71 F CA 1.398 59.320 58.000 -0.130 0.000 1.189 71 F CB 0.175 39.136 39.000 -0.064 0.000 0.983 71 F HN 0.644 nan 8.300 nan 0.000 0.471 72 C N -0.004 119.414 119.300 0.196 0.000 3.094 72 C HA 0.622 5.082 4.460 -0.001 0.000 0.414 72 C C 0.773 175.976 174.990 0.354 0.000 0.993 72 C CA -0.457 58.649 59.018 0.146 0.000 1.217 72 C CB 0.336 28.008 27.740 -0.115 0.000 1.603 72 C HN 0.640 nan 8.230 nan 0.000 0.564 73 A N 3.357 126.330 122.820 0.255 0.000 2.218 73 A HA 0.642 4.962 4.320 -0.001 0.000 0.209 73 A C 1.353 178.973 177.584 0.059 0.000 1.168 73 A CA 1.547 53.634 52.037 0.084 0.000 0.804 73 A CB -0.616 18.356 19.000 -0.047 0.000 0.834 73 A HN 2.709 nan 8.150 nan 0.000 0.482 74 G N -1.518 107.291 108.800 0.015 0.000 2.396 74 G HA2 0.031 3.990 3.960 -0.001 0.000 0.254 74 G HA3 0.031 3.990 3.960 -0.001 0.000 0.254 74 G C -0.497 174.358 174.900 -0.076 0.000 1.248 74 G CA -0.634 44.461 45.100 -0.007 0.000 1.033 74 G HN 0.315 nan 8.290 nan 0.000 0.502 75 F N 2.489 122.453 119.950 0.024 0.000 2.529 75 F HA 0.465 4.991 4.527 -0.001 0.000 0.365 75 F C 1.462 177.219 175.800 -0.071 0.000 1.102 75 F CA 1.272 59.255 58.000 -0.028 0.000 1.271 75 F CB 0.260 39.241 39.000 -0.032 0.000 1.120 75 F HN 0.871 nan 8.300 nan 0.000 0.579 93 Y N 1.860 122.157 120.300 -0.004 0.000 2.461 93 Y HA 0.477 5.027 4.550 -0.001 0.000 0.277 93 Y C 1.446 177.351 175.900 0.008 0.000 1.182 93 Y CA -0.120 57.979 58.100 -0.002 0.000 1.276 93 Y CB -1.030 37.431 38.460 0.002 0.000 1.087 93 Y HN 0.283 nan 8.280 nan 0.000 0.519 94 E N 0.394 120.677 120.200 0.138 0.000 2.452 94 E HA 0.352 4.702 4.350 -0.001 0.000 0.261 94 E C 1.554 178.201 176.600 0.078 0.000 0.987 94 E CA 0.518 56.972 56.400 0.090 0.000 0.926 94 E CB -0.607 29.123 29.700 0.051 0.000 0.934 94 E HN 0.681 nan 8.360 nan 0.000 0.452 95 G N 1.724 110.563 108.800 0.064 0.000 2.189 95 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.267 95 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.267 95 G C 0.774 175.703 174.900 0.048 0.000 0.975 95 G CA 1.551 46.680 45.100 0.049 0.000 0.644 95 G HN 1.895 nan 8.290 nan 0.000 0.537 96 T N -3.807 110.784 114.554 0.061 0.000 2.949 96 T HA 0.642 4.991 4.350 -0.001 0.000 0.287 96 T C 1.277 175.985 174.700 0.012 0.000 1.034 96 T CA 0.331 62.453 62.100 0.036 0.000 1.018 96 T CB 1.977 70.869 68.868 0.041 0.000 1.135 96 T HN 0.943 nan 8.240 nan 0.000 0.532 97 V N 0.822 120.727 119.914 -0.015 0.000 2.720 97 V HA 0.017 4.137 4.120 -0.001 0.000 0.256 97 V C 1.877 177.941 176.094 -0.050 0.000 1.082 97 V CA 1.556 63.844 62.300 -0.019 0.000 1.101 97 V CB -0.963 30.848 31.823 -0.020 0.000 0.693 97 V HN 0.769 nan 8.190 nan 0.000 0.479 98 L N 0.762 121.897 121.223 -0.148 0.000 2.591 98 L HA 0.155 4.494 4.340 -0.001 0.000 0.228 98 L C 1.297 178.108 176.870 -0.098 0.000 1.133 98 L CA 0.408 55.081 54.840 -0.278 0.000 0.880 98 L CB -0.478 41.061 42.059 -0.866 0.000 1.033 98 L HN 0.496 nan 8.230 nan 0.000 0.450 99 S N -0.111 115.608 115.700 0.033 0.000 2.563 99 S HA 0.050 4.519 4.470 -0.001 0.000 0.284 99 S C 1.558 176.228 174.600 0.117 0.000 1.331 99 S CA 0.006 58.281 58.200 0.125 0.000 1.047 99 S CB 1.449 64.711 63.200 0.103 0.000 0.859 99 S HN 0.307 nan 8.310 nan 0.000 0.514 100 G N 2.379 111.260 108.800 0.136 0.000 2.442 100 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.219 100 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.219 100 G C 1.592 176.551 174.900 0.099 0.000 1.141 100 G CA 1.167 46.336 45.100 0.115 0.000 0.763 100 G HN 1.078 nan 8.290 nan 0.000 0.554 101 K N 0.034 120.488 120.400 0.090 0.000 2.026 101 K HA -0.033 4.287 4.320 -0.001 0.000 0.208 101 K C 2.536 179.193 176.600 0.095 0.000 1.048 101 K CA 2.096 58.432 56.287 0.082 0.000 0.929 101 K CB -1.512 31.029 32.500 0.069 0.000 0.713 101 K HN 0.310 nan 8.250 nan 0.000 0.439 102 T N 0.775 115.385 114.554 0.093 0.000 2.746 102 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 102 T C 2.156 176.938 174.700 0.137 0.000 1.039 102 T CA 1.273 63.432 62.100 0.099 0.000 1.142 102 T CB -0.108 68.805 68.868 0.076 0.000 0.866 102 T HN 0.460 nan 8.240 nan 0.000 0.444 103 Q N 0.624 120.513 119.800 0.147 0.000 2.083 103 Q HA 0.106 4.446 4.340 -0.001 0.000 0.198 103 Q C 2.741 178.909 176.000 0.279 0.000 0.969 103 Q CA 1.371 57.304 55.803 0.217 0.000 0.838 103 Q CB -0.684 28.162 28.738 0.179 0.000 0.900 103 Q HN 0.559 nan 8.270 nan 0.000 0.436 104 A N 1.397 124.326 122.820 0.182 0.000 1.877 104 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 104 A C 2.602 180.311 177.584 0.208 0.000 1.186 104 A CA 2.242 54.379 52.037 0.167 0.000 0.620 104 A CB -1.345 17.717 19.000 0.104 0.000 0.822 104 A HN 0.347 nan 8.150 nan 0.000 0.443 105 L N -0.307 121.020 121.223 0.173 0.000 2.081 105 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 105 L C 2.185 179.183 176.870 0.214 0.000 1.080 105 L CA 3.092 58.030 54.840 0.163 0.000 0.754 105 L CB -2.011 40.123 42.059 0.126 0.000 0.893 105 L HN 0.630 nan 8.230 nan 0.000 0.433 106 N N -1.989 116.868 118.700 0.261 0.000 2.521 106 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 106 N C 1.231 176.953 175.510 0.353 0.000 1.146 106 N CA 0.565 53.793 53.050 0.296 0.000 0.893 106 N CB -0.401 38.249 38.487 0.271 0.000 0.975 106 N HN 0.836 nan 8.380 nan 0.000 0.451 107 H N -1.290 117.947 119.070 0.278 0.000 2.542 107 H HA 0.328 4.883 4.556 -0.001 0.000 0.283 107 H C -0.243 175.225 175.328 0.233 0.000 1.059 107 H CA -0.314 55.858 56.048 0.208 0.000 1.162 107 H CB 0.347 30.155 29.762 0.077 0.000 1.539 107 H HN 0.065 nan 8.280 nan 0.000 0.543 108 L N 2.507 123.897 121.223 0.278 0.000 2.456 108 L HA 0.089 4.428 4.340 -0.001 0.000 0.272 108 L C -0.930 175.984 176.870 0.073 0.000 1.189 108 L CA -1.179 53.758 54.840 0.162 0.000 0.846 108 L CB 0.973 43.106 42.059 0.123 0.000 1.111 108 L HN 0.156 nan 8.230 nan 0.000 0.475 109 P HA -0.026 nan 4.420 nan 0.000 0.222 109 P C 0.164 177.367 177.300 -0.160 0.000 1.157 109 P CA 0.699 63.502 63.100 -0.496 0.000 0.816 109 P CB 0.401 31.672 31.700 -0.715 0.000 0.813 110 D N 0.370 120.734 120.400 -0.060 0.000 2.491 110 D HA 0.192 4.831 4.640 -0.001 0.000 0.228 110 D C 0.160 176.479 176.300 0.032 0.000 1.183 110 D CA 0.277 54.270 54.000 -0.012 0.000 0.827 110 D CB 0.487 41.278 40.800 -0.015 0.000 0.989 110 D HN 0.349 nan 8.370 nan 0.000 0.494 111 E N 0.292 120.532 120.200 0.067 0.000 2.383 111 E HA 0.375 4.724 4.350 -0.001 0.000 0.275 111 E C -2.589 174.097 176.600 0.143 0.000 0.918 111 E CA -1.983 54.470 56.400 0.088 0.000 0.764 111 E CB 2.025 31.777 29.700 0.086 0.000 1.252 111 E HN -0.178 nan 8.360 nan 0.000 0.449 112 P HA -0.015 nan 4.420 nan 0.000 0.267 112 P C -0.696 176.712 177.300 0.178 0.000 1.205 112 P CA -0.102 63.077 63.100 0.131 0.000 0.765 112 P CB 0.203 31.922 31.700 0.032 0.000 0.828 113 W N 2.166 123.465 121.300 -0.002 0.000 2.390 113 W HA 0.491 5.151 4.660 -0.000 0.000 0.362 113 W C -0.756 175.706 176.519 -0.094 0.000 1.206 113 W CA -0.674 56.642 57.345 -0.048 0.000 1.355 113 W CB 0.468 29.863 29.460 -0.108 0.000 1.278 113 W HN 0.225 nan 8.180 nan 0.000 0.653 114 D N 1.935 122.294 120.400 -0.068 0.000 2.453 114 D HA 0.284 4.924 4.640 -0.001 0.000 0.238 114 D C -1.860 174.256 176.300 -0.306 0.000 1.088 114 D CA -2.295 51.556 54.000 -0.247 0.000 0.854 114 D CB 2.135 42.892 40.800 -0.072 0.000 1.076 114 D HN -0.106 nan 8.370 nan 0.000 0.533 115 P HA -0.027 nan 4.420 nan 0.000 0.223 115 P C 1.549 178.799 177.300 -0.083 0.000 1.151 115 P CA 0.680 63.497 63.100 -0.471 0.000 0.787 115 P CB 0.280 31.584 31.700 -0.661 0.000 0.788 116 M N -1.600 117.942 119.600 -0.095 0.000 2.334 116 M HA -0.025 4.455 4.480 -0.001 0.000 0.266 116 M C 1.914 178.264 176.300 0.083 0.000 1.082 116 M CA 1.001 56.309 55.300 0.012 0.000 1.141 116 M CB -1.324 31.246 32.600 -0.051 0.000 1.380 116 M HN -0.163 nan 8.290 nan 0.000 0.440 117 V N 0.822 120.764 119.914 0.046 0.000 2.332 117 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 117 V C 2.255 178.418 176.094 0.114 0.000 1.055 117 V CA 2.019 64.363 62.300 0.073 0.000 1.038 117 V CB -0.663 31.203 31.823 0.072 0.000 0.651 117 V HN 0.475 nan 8.190 nan 0.000 0.450 118 D N -1.191 119.302 120.400 0.156 0.000 2.117 118 D HA -0.230 4.410 4.640 -0.001 0.000 0.198 118 D C 2.075 178.467 176.300 0.154 0.000 0.982 118 D CA 1.493 55.608 54.000 0.192 0.000 0.828 118 D CB 0.034 41.000 40.800 0.276 0.000 0.967 118 D HN 0.543 nan 8.370 nan 0.000 0.464 119 Y N 1.660 121.993 120.300 0.055 0.000 2.165 119 Y HA -0.207 4.342 4.550 -0.001 0.000 0.286 119 Y C 2.512 178.423 175.900 0.018 0.000 1.155 119 Y CA 1.858 59.976 58.100 0.030 0.000 1.164 119 Y CB -0.262 38.196 38.460 -0.004 0.000 0.978 119 Y HN 0.012 nan 8.280 nan 0.000 0.513 120 Q N -0.677 119.151 119.800 0.045 0.000 2.181 120 Q HA -0.233 4.107 4.340 -0.001 0.000 0.205 120 Q C 2.333 178.243 176.000 -0.150 0.000 0.980 120 Q CA 1.647 57.411 55.803 -0.065 0.000 0.862 120 Q CB -0.219 28.527 28.738 0.013 0.000 0.905 120 Q HN 0.547 nan 8.270 nan 0.000 0.429 121 M N 0.106 119.659 119.600 -0.078 0.000 2.081 121 M HA -0.120 4.359 4.480 -0.001 0.000 0.261 121 M C 2.062 178.367 176.300 0.009 0.000 1.075 121 M CA 1.530 56.801 55.300 -0.049 0.000 1.133 121 M CB -0.255 32.378 32.600 0.055 0.000 1.330 121 M HN 0.268 nan 8.290 nan 0.000 0.414 122 M N 0.838 120.448 119.600 0.016 0.000 2.254 122 M HA -0.083 4.397 4.480 -0.001 0.000 0.265 122 M C 2.243 178.524 176.300 -0.033 0.000 1.066 122 M CA 2.083 57.431 55.300 0.081 0.000 1.123 122 M CB -0.761 31.840 32.600 0.002 0.000 1.388 122 M HN 0.497 nan 8.290 nan 0.000 0.425 123 S N -0.356 115.160 115.700 -0.306 0.000 2.419 123 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 123 S C 2.058 176.520 174.600 -0.231 0.000 1.016 123 S CA 1.137 59.102 58.200 -0.390 0.000 0.974 123 S CB -0.617 62.034 63.200 -0.916 0.000 0.786 123 S HN 0.630 nan 8.310 nan 0.000 0.492 124 R N -0.642 119.723 120.500 -0.225 0.000 2.161 124 R HA 0.226 4.565 4.340 -0.001 0.000 0.213 124 R C 1.759 177.869 176.300 -0.317 0.000 1.055 124 R CA 0.969 56.920 56.100 -0.249 0.000 0.996 124 R CB -0.364 29.770 30.300 -0.277 0.000 0.901 124 R HN 0.425 nan 8.270 nan 0.000 0.456 125 F N 0.220 120.016 119.950 -0.257 0.000 2.102 125 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 125 F C 2.346 177.602 175.800 -0.907 0.000 1.105 125 F CA 1.232 58.935 58.000 -0.493 0.000 1.239 125 F CB -0.535 38.366 39.000 -0.165 0.000 0.991 125 F HN -0.242 nan 8.300 nan 0.000 0.474 126 V N 0.050 119.812 119.914 -0.254 0.000 2.343 126 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 126 V C 2.471 178.480 176.094 -0.142 0.000 1.051 126 V CA 1.996 64.224 62.300 -0.119 0.000 1.036 126 V CB -0.716 31.172 31.823 0.107 0.000 0.654 126 V HN 0.249 nan 8.190 nan 0.000 0.451 127 R N 0.391 120.807 120.500 -0.140 0.000 2.103 127 R HA -0.173 4.167 4.340 -0.001 0.000 0.242 127 R C 2.345 178.586 176.300 -0.098 0.000 1.142 127 R CA 1.984 58.029 56.100 -0.093 0.000 0.960 127 R CB -0.786 29.456 30.300 -0.096 0.000 0.858 127 R HN 0.537 nan 8.270 nan 0.000 0.439 128 G N 0.137 108.838 108.800 -0.166 0.000 2.421 128 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 128 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 128 G C 1.079 176.021 174.900 0.071 0.000 1.171 128 G CA 0.565 45.623 45.100 -0.070 0.000 0.775 128 G HN 0.266 nan 8.290 nan 0.000 0.543 129 F N 1.814 121.751 119.950 -0.022 0.000 2.216 129 F HA 0.121 4.647 4.527 -0.001 0.000 0.300 129 F C 2.941 178.489 175.800 -0.419 0.000 1.085 129 F CA 0.035 57.982 58.000 -0.088 0.000 1.326 129 F CB -1.053 37.956 39.000 0.015 0.000 1.027 129 F HN 0.253 nan 8.300 nan 0.000 0.497 130 A N 0.043 122.606 122.820 -0.429 0.000 2.216 130 A HA -0.096 4.223 4.320 -0.001 0.000 0.214 130 A C 2.332 179.858 177.584 -0.097 0.000 1.160 130 A CA 1.224 52.923 52.037 -0.562 0.000 0.725 130 A CB -1.043 17.865 19.000 -0.154 0.000 0.784 130 A HN 0.404 nan 8.150 nan 0.000 0.472 131 S N 0.447 116.149 115.700 0.002 0.000 2.407 131 S HA -0.209 4.261 4.470 -0.001 0.000 0.235 131 S C 1.718 176.353 174.600 0.059 0.000 1.036 131 S CA 1.674 59.916 58.200 0.070 0.000 1.013 131 S CB -0.790 62.460 63.200 0.083 0.000 0.820 131 S HN 0.523 nan 8.310 nan 0.000 0.476 132 L N -0.032 121.218 121.223 0.046 0.000 2.217 132 L HA 0.092 4.432 4.340 -0.001 0.000 0.211 132 L C 2.812 179.700 176.870 0.031 0.000 1.107 132 L CA 1.457 56.337 54.840 0.067 0.000 0.783 132 L CB -0.464 41.662 42.059 0.112 0.000 0.919 132 L HN 0.427 nan 8.230 nan 0.000 0.442 133 M N -1.267 118.315 119.600 -0.030 0.000 2.325 133 M HA -0.085 4.395 4.480 -0.001 0.000 0.265 133 M C 2.077 178.259 176.300 -0.196 0.000 1.094 133 M CA 1.400 56.613 55.300 -0.146 0.000 1.161 133 M CB 0.057 32.518 32.600 -0.232 0.000 1.358 133 M HN 0.221 nan 8.290 nan 0.000 0.446 134 H N -0.000 119.100 119.070 0.051 0.000 2.563 134 H HA 0.123 4.679 4.556 -0.001 0.000 0.264 134 H C 1.183 176.527 175.328 0.027 0.000 0.957 134 H CA 0.435 56.502 56.048 0.033 0.000 1.173 134 H CB -0.721 29.055 29.762 0.023 0.000 1.420 134 H HN 0.515 nan 8.280 nan 0.000 0.551 135 C N 1.205 120.575 119.300 0.117 0.000 2.745 135 C HA 0.074 4.534 4.460 -0.001 0.000 0.387 135 C C 1.802 176.828 174.990 0.061 0.000 1.312 135 C CA -0.799 58.269 59.018 0.082 0.000 2.204 135 C CB 1.110 28.891 27.740 0.068 0.000 2.686 135 C HN 0.324 nan 8.230 nan 0.000 0.705 136 D N 0.269 120.697 120.400 0.046 0.000 2.149 136 D HA 0.009 4.649 4.640 -0.001 0.000 0.201 136 D C 0.763 177.076 176.300 0.021 0.000 0.972 136 D CA 1.322 55.340 54.000 0.031 0.000 0.835 136 D CB -0.005 40.807 40.800 0.019 0.000 0.966 136 D HN 0.642 nan 8.370 nan 0.000 0.476 137 K N 0.626 121.040 120.400 0.023 0.000 2.095 137 K HA 0.366 4.686 4.320 -0.001 0.000 0.252 137 K C -2.565 174.049 176.600 0.024 0.000 0.977 137 K CA -1.909 54.389 56.287 0.018 0.000 0.900 137 K CB 1.131 33.643 32.500 0.019 0.000 1.060 137 K HN -0.197 nan 8.250 nan 0.000 0.449 138 P HA -0.025 nan 4.420 nan 0.000 0.268 138 P C -0.885 176.428 177.300 0.022 0.000 1.204 138 P CA -0.007 63.105 63.100 0.020 0.000 0.768 138 P CB 0.478 32.190 31.700 0.020 0.000 0.842 139 T N -0.321 114.244 114.554 0.018 0.000 2.824 139 T HA 0.613 4.963 4.350 -0.001 0.000 0.282 139 T C -0.587 174.115 174.700 0.003 0.000 0.993 139 T CA -0.739 61.373 62.100 0.019 0.000 0.967 139 T CB 0.739 69.627 68.868 0.035 0.000 0.960 139 T HN 0.025 nan 8.240 nan 0.000 0.441 140 V N 3.254 123.164 119.914 -0.006 0.000 2.540 140 V HA 0.571 4.691 4.120 -0.001 0.000 0.302 140 V C -0.301 175.771 176.094 -0.036 0.000 1.035 140 V CA -0.858 61.426 62.300 -0.026 0.000 0.873 140 V CB 1.860 33.665 31.823 -0.029 0.000 0.992 140 V HN 0.895 nan 8.190 nan 0.000 0.428 141 V N 4.661 124.533 119.914 -0.071 0.000 2.435 141 V HA 0.449 4.569 4.120 -0.001 0.000 0.290 141 V C 0.045 176.039 176.094 -0.167 0.000 1.030 141 V CA -0.739 61.486 62.300 -0.125 0.000 0.881 141 V CB 1.822 33.512 31.823 -0.222 0.000 0.983 141 V HN 0.844 nan 8.190 nan 0.000 0.445 142 K N 5.887 126.210 120.400 -0.129 0.000 2.293 142 K HA 0.569 4.889 4.320 -0.001 0.000 0.267 142 K C -1.136 175.402 176.600 -0.103 0.000 1.010 142 K CA -0.487 55.744 56.287 -0.092 0.000 0.875 142 K CB 0.866 33.345 32.500 -0.035 0.000 1.106 142 K HN 0.617 nan 8.250 nan 0.000 0.450 143 I N 6.482 126.960 120.570 -0.153 0.000 2.330 143 I HA 0.181 4.350 4.170 -0.001 0.000 0.289 143 I C 0.185 176.317 176.117 0.025 0.000 1.001 143 I CA -0.832 60.383 61.300 -0.141 0.000 1.193 143 I CB 0.769 38.623 38.000 -0.243 0.000 1.345 143 I HN 0.654 nan 8.210 nan 0.000 0.461 144 H N 4.645 123.681 119.070 -0.057 0.000 2.616 144 H HA 0.658 5.214 4.556 -0.001 0.000 0.353 144 H C 0.594 175.850 175.328 -0.120 0.000 1.170 144 H CA -0.280 55.726 56.048 -0.070 0.000 1.212 144 H CB 1.561 31.286 29.762 -0.061 0.000 1.653 144 H HN 0.729 nan 8.280 nan 0.000 0.537 145 G N 1.390 110.067 108.800 -0.206 0.000 5.306 145 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.318 145 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.318 145 G C -0.544 174.287 174.900 -0.114 0.000 1.413 145 G CA 1.175 46.113 45.100 -0.269 0.000 0.981 145 G HN 1.120 nan 8.290 nan 0.000 0.788 146 Y N -2.317 117.930 120.300 -0.088 0.000 2.552 146 Y HA 0.689 5.238 4.550 -0.001 0.000 0.337 146 Y C -0.468 175.470 175.900 0.063 0.000 1.094 146 Y CA -1.441 56.652 58.100 -0.010 0.000 1.028 146 Y CB 1.150 39.606 38.460 -0.008 0.000 1.321 146 Y HN 0.970 nan 8.280 nan 0.000 0.456 147 C N 4.447 123.916 119.300 0.283 0.000 3.078 147 C HA 0.812 5.271 4.460 -0.001 0.000 0.320 147 C C -1.046 174.114 174.990 0.282 0.000 1.039 147 C CA -0.211 58.992 59.018 0.308 0.000 1.386 147 C CB -0.703 27.125 27.740 0.146 0.000 1.836 147 C HN 1.074 nan 8.230 nan 0.000 0.514 148 V N 4.168 124.248 119.914 0.278 0.000 2.914 148 V HA 1.035 5.155 4.120 -0.001 0.000 0.314 148 V C 0.631 176.812 176.094 0.144 0.000 1.084 148 V CA 0.315 62.730 62.300 0.191 0.000 0.963 148 V CB 0.836 32.714 31.823 0.091 0.000 1.025 148 V HN 2.510 nan 8.190 nan 0.000 0.432 149 A N 2.975 125.830 122.820 0.058 0.000 5.471 149 A HA -0.156 4.163 4.320 -0.001 0.000 0.292 149 A C 1.804 179.507 177.584 0.199 0.000 2.024 149 A CA 1.967 53.873 52.037 -0.217 0.000 0.716 149 A CB -2.185 16.707 19.000 -0.180 0.000 1.221 149 A HN 2.714 nan 8.150 nan 0.000 0.364 150 G N -0.957 107.991 108.800 0.246 0.000 2.485 150 G HA2 0.101 4.060 3.960 -0.001 0.000 0.221 150 G HA3 0.101 4.060 3.960 -0.001 0.000 0.221 150 G C 1.828 176.748 174.900 0.033 0.000 1.115 150 G CA 2.065 47.312 45.100 0.246 0.000 0.751 150 G HN 2.122 nan 8.290 nan 0.000 0.567 151 G N 0.616 109.460 108.800 0.073 0.000 2.442 151 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.219 151 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.219 151 G C 1.971 177.005 174.900 0.224 0.000 1.141 151 G CA 2.139 47.331 45.100 0.152 0.000 0.763 151 G HN 0.622 nan 8.290 nan 0.000 0.554 152 T N -1.725 112.985 114.554 0.259 0.000 2.951 152 T HA -0.027 4.323 4.350 -0.001 0.000 0.268 152 T C 1.731 176.492 174.700 0.102 0.000 1.073 152 T CA 1.384 63.602 62.100 0.196 0.000 1.134 152 T CB -0.132 68.977 68.868 0.403 0.000 0.884 152 T HN 0.152 nan 8.240 nan 0.000 0.479 153 D N 1.238 121.764 120.400 0.210 0.000 2.218 153 D HA 0.031 4.671 4.640 -0.001 0.000 0.204 153 D C 1.938 178.348 176.300 0.184 0.000 0.976 153 D CA 0.830 54.983 54.000 0.256 0.000 0.853 153 D CB -0.054 41.042 40.800 0.494 0.000 0.939 153 D HN 0.489 nan 8.370 nan 0.000 0.481 154 I N 0.940 121.443 120.570 -0.112 0.000 2.270 154 I HA -0.124 4.046 4.170 -0.001 0.000 0.239 154 I C 2.576 178.782 176.117 0.148 0.000 1.080 154 I CA 0.671 61.916 61.300 -0.091 0.000 1.383 154 I CB -0.250 37.646 38.000 -0.172 0.000 1.097 154 I HN -0.122 nan 8.210 nan 0.000 0.420 155 A N 0.865 123.750 122.820 0.109 0.000 1.908 155 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 155 A C 2.078 179.608 177.584 -0.089 0.000 1.181 155 A CA 1.556 53.572 52.037 -0.036 0.000 0.627 155 A CB -0.771 18.099 19.000 -0.217 0.000 0.818 155 A HN 0.323 nan 8.150 nan 0.000 0.445 156 L N -0.773 120.355 121.223 -0.158 0.000 2.456 156 L HA -0.072 4.268 4.340 -0.001 0.000 0.224 156 L C 1.920 178.649 176.870 -0.235 0.000 1.148 156 L CA 1.523 56.200 54.840 -0.272 0.000 0.825 156 L CB -1.072 40.695 42.059 -0.487 0.000 0.937 156 L HN 0.511 nan 8.230 nan 0.000 0.450 157 H N -1.084 117.949 119.070 -0.062 0.000 2.502 157 H HA 0.237 4.793 4.556 -0.001 0.000 0.283 157 H C 1.338 176.636 175.328 -0.049 0.000 1.015 157 H CA 0.357 56.380 56.048 -0.042 0.000 1.298 157 H CB 0.057 29.833 29.762 0.023 0.000 1.411 157 H HN 0.322 nan 8.280 nan 0.000 0.556 158 A N 0.643 123.498 122.820 0.059 0.000 2.445 158 A HA -0.038 4.282 4.320 -0.001 0.000 0.242 158 A C 0.873 178.449 177.584 -0.013 0.000 1.075 158 A CA -0.112 51.938 52.037 0.022 0.000 0.777 158 A CB 0.330 19.326 19.000 -0.007 0.000 1.013 158 A HN 0.342 nan 8.150 nan 0.000 0.493 159 D N -0.017 120.378 120.400 -0.009 0.000 2.178 159 D HA -0.035 4.605 4.640 -0.001 0.000 0.202 159 D C 0.077 176.363 176.300 -0.024 0.000 0.974 159 D CA 1.325 55.315 54.000 -0.016 0.000 0.841 159 D CB 0.228 41.024 40.800 -0.007 0.000 0.953 159 D HN 0.534 nan 8.370 nan 0.000 0.478 160 Q N 0.438 120.221 119.800 -0.028 0.000 2.323 160 Q HA 0.434 4.774 4.340 -0.001 0.000 0.271 160 Q C -0.936 175.031 176.000 -0.056 0.000 1.048 160 Q CA -0.530 55.252 55.803 -0.035 0.000 0.792 160 Q CB 3.314 32.036 28.738 -0.027 0.000 1.280 160 Q HN -0.156 nan 8.270 nan 0.000 0.441 161 V N 3.778 123.653 119.914 -0.065 0.000 2.448 161 V HA 0.549 4.668 4.120 -0.001 0.000 0.295 161 V C -0.262 175.787 176.094 -0.076 0.000 1.025 161 V CA -0.731 61.512 62.300 -0.095 0.000 0.859 161 V CB 1.950 33.706 31.823 -0.111 0.000 0.988 161 V HN 0.709 nan 8.190 nan 0.000 0.431 162 I N 4.230 124.748 120.570 -0.086 0.000 2.436 162 I HA 0.864 5.034 4.170 -0.001 0.000 0.289 162 I C -0.177 175.896 176.117 -0.073 0.000 1.010 162 I CA -0.393 60.869 61.300 -0.064 0.000 1.098 162 I CB 1.461 39.430 38.000 -0.051 0.000 1.266 162 I HN 0.728 nan 8.210 nan 0.000 0.434 163 A N 6.052 128.839 122.820 -0.054 0.000 2.393 163 A HA 0.843 5.162 4.320 -0.001 0.000 0.306 163 A C -0.350 177.218 177.584 -0.027 0.000 1.050 163 A CA -0.502 51.506 52.037 -0.049 0.000 0.724 163 A CB 1.421 20.390 19.000 -0.052 0.000 1.248 163 A HN 0.964 nan 8.150 nan 0.000 0.424 164 A N 1.115 123.930 122.820 -0.009 0.000 2.531 164 A HA 0.457 4.776 4.320 -0.001 0.000 0.236 164 A C 1.541 179.119 177.584 -0.011 0.000 1.062 164 A CA 0.465 52.502 52.037 0.000 0.000 0.760 164 A CB -0.190 18.827 19.000 0.028 0.000 0.995 164 A HN 2.208 nan 8.150 nan 0.000 0.501 165 A N 1.741 124.553 122.820 -0.013 0.000 2.032 165 A HA -0.161 4.158 4.320 -0.001 0.000 0.221 165 A C 1.427 178.997 177.584 -0.022 0.000 1.165 165 A CA 2.023 54.047 52.037 -0.021 0.000 0.645 165 A CB -0.392 18.596 19.000 -0.019 0.000 0.807 165 A HN 0.927 nan 8.150 nan 0.000 0.453 166 D N -0.687 119.706 120.400 -0.011 0.000 2.363 166 D HA 0.399 5.038 4.640 -0.001 0.000 0.214 166 D C 0.540 176.840 176.300 0.000 0.000 1.093 166 D CA 0.394 54.390 54.000 -0.007 0.000 0.837 166 D CB -0.567 40.233 40.800 0.001 0.000 0.948 166 D HN 0.353 nan 8.370 nan 0.000 0.507 167 A N 0.712 123.531 122.820 -0.002 0.000 2.445 167 A HA 0.270 4.589 4.320 -0.001 0.000 0.242 167 A C 0.287 177.881 177.584 0.018 0.000 1.075 167 A CA -0.335 51.705 52.037 0.004 0.000 0.777 167 A CB 0.336 19.329 19.000 -0.011 0.000 1.013 167 A HN 0.199 nan 8.150 nan 0.000 0.493 168 K N 1.868 122.302 120.400 0.055 0.000 2.240 168 K HA 0.615 4.935 4.320 -0.001 0.000 0.271 168 K C -1.465 175.194 176.600 0.099 0.000 1.018 168 K CA -0.184 56.141 56.287 0.063 0.000 0.874 168 K CB 0.417 32.963 32.500 0.076 0.000 1.098 168 K HN 0.618 nan 8.250 nan 0.000 0.458 169 I N 3.479 124.103 120.570 0.090 0.000 2.499 169 I HA 0.581 4.750 4.170 -0.001 0.000 0.288 169 I C 0.107 176.342 176.117 0.197 0.000 1.048 169 I CA -0.604 60.792 61.300 0.161 0.000 1.062 169 I CB 2.183 40.273 38.000 0.151 0.000 1.238 169 I HN 0.900 nan 8.210 nan 0.000 0.426 170 G N 3.944 112.909 108.800 0.274 0.000 2.317 170 G HA2 0.205 4.165 3.960 -0.001 0.000 0.293 170 G HA3 0.205 4.165 3.960 -0.001 0.000 0.293 170 G C -2.332 172.706 174.900 0.231 0.000 1.287 170 G CA -0.527 44.678 45.100 0.175 0.000 0.850 170 G HN 0.362 nan 8.290 nan 0.000 0.515 171 Y N 1.652 121.904 120.300 -0.079 0.000 2.748 171 Y HA 0.480 5.030 4.550 -0.001 0.000 0.359 171 Y C -1.794 174.091 175.900 -0.025 0.000 1.030 171 Y CA -1.830 56.273 58.100 0.005 0.000 1.169 171 Y CB 2.080 40.523 38.460 -0.028 0.000 1.127 171 Y HN 0.289 nan 8.280 nan 0.000 0.644 172 P HA -0.093 nan 4.420 nan 0.000 0.219 172 P C -1.663 175.580 177.300 -0.095 0.000 1.146 172 P CA 1.177 64.231 63.100 -0.077 0.000 0.808 172 P CB -0.462 31.190 31.700 -0.079 0.000 0.779 173 P HA -0.011 nan 4.420 nan 0.000 0.239 173 P C 1.363 178.734 177.300 0.119 0.000 1.184 173 P CA 0.861 63.897 63.100 -0.107 0.000 0.760 173 P CB -0.639 30.970 31.700 -0.152 0.000 0.884 174 M N -0.797 118.967 119.600 0.273 0.000 2.195 174 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 174 M C 1.827 178.166 176.300 0.065 0.000 1.066 174 M CA 1.774 57.184 55.300 0.183 0.000 1.089 174 M CB -1.088 31.602 32.600 0.150 0.000 1.377 174 M HN 0.037 nan 8.290 nan 0.000 0.411 175 R N -0.977 119.535 120.500 0.020 0.000 2.096 175 R HA -0.004 4.335 4.340 -0.001 0.000 0.235 175 R C 0.728 177.007 176.300 -0.035 0.000 1.127 175 R CA 0.861 56.952 56.100 -0.015 0.000 0.968 175 R CB 0.017 30.297 30.300 -0.035 0.000 0.861 175 R HN 0.273 nan 8.270 nan 0.000 0.440 176 V N -2.112 117.755 119.914 -0.077 0.000 3.036 176 V HA 0.127 4.247 4.120 -0.001 0.000 0.280 176 V C -1.766 174.261 176.094 -0.112 0.000 1.497 176 V CA -0.612 61.637 62.300 -0.084 0.000 0.982 176 V CB 1.498 33.262 31.823 -0.098 0.000 1.171 176 V HN 0.617 nan 8.190 nan 0.000 0.444 177 W N 3.502 124.665 121.300 -0.228 0.000 1.814 177 W HA -0.037 4.622 4.660 -0.001 0.000 0.259 177 W C 0.324 176.797 176.519 -0.075 0.000 1.042 177 W CA 1.670 58.895 57.345 -0.201 0.000 0.450 177 W CB -1.334 27.899 29.460 -0.379 0.000 2.061 177 W HN 1.714 nan 8.180 nan 0.000 1.213 178 G N -0.638 108.186 108.800 0.041 0.000 2.646 178 G HA2 0.607 4.566 3.960 -0.001 0.000 0.291 178 G HA3 0.607 4.566 3.960 -0.001 0.000 0.291 178 G C -1.650 173.386 174.900 0.226 0.000 1.445 178 G CA -0.202 44.970 45.100 0.121 0.000 0.814 178 G HN 0.429 nan 8.290 nan 0.000 0.495 179 V N 1.068 121.078 119.914 0.160 0.000 2.760 179 V HA 0.502 4.621 4.120 -0.001 0.000 0.309 179 V C -2.358 173.656 176.094 -0.133 0.000 1.077 179 V CA -1.690 60.629 62.300 0.031 0.000 0.910 179 V CB 2.736 34.630 31.823 0.118 0.000 1.008 179 V HN 0.607 nan 8.190 nan 0.000 0.424 180 P HA 0.105 nan 4.420 nan 0.000 0.259 180 P C 0.575 177.903 177.300 0.045 0.000 1.211 180 P CA 0.240 63.082 63.100 -0.430 0.000 0.810 180 P CB 0.732 32.284 31.700 -0.248 0.000 0.815 181 A N 4.904 127.826 122.820 0.171 0.000 2.015 181 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 181 A C 2.112 179.830 177.584 0.224 0.000 1.163 181 A CA 1.736 53.891 52.037 0.196 0.000 0.646 181 A CB -1.113 18.016 19.000 0.215 0.000 0.806 181 A HN 0.471 nan 8.150 nan 0.000 0.448 182 A N -1.300 121.684 122.820 0.272 0.000 2.019 182 A HA 0.292 4.612 4.320 -0.001 0.000 0.219 182 A C 2.105 179.770 177.584 0.136 0.000 1.164 182 A CA 1.579 53.765 52.037 0.249 0.000 0.644 182 A CB -1.151 17.969 19.000 0.200 0.000 0.805 182 A HN 1.920 nan 8.150 nan 0.000 0.449 183 G N -1.510 107.374 108.800 0.139 0.000 2.179 183 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.257 183 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.257 183 G C 0.548 175.545 174.900 0.160 0.000 1.010 183 G CA 0.613 45.808 45.100 0.159 0.000 0.736 183 G HN 0.549 nan 8.290 nan 0.000 0.513 184 L N -2.321 118.912 121.223 0.016 0.000 2.585 184 L HA 0.246 4.586 4.340 -0.001 0.000 0.226 184 L C 2.460 179.286 176.870 -0.075 0.000 1.113 184 L CA -0.196 54.617 54.840 -0.046 0.000 0.876 184 L CB -0.166 41.711 42.059 -0.304 0.000 1.072 184 L HN 0.391 nan 8.230 nan 0.000 0.468 185 W N 0.731 122.037 121.300 0.010 0.000 2.335 185 W HA -0.206 4.453 4.660 -0.001 0.000 0.311 185 W C 2.696 179.179 176.519 -0.060 0.000 1.213 185 W CA 1.353 58.690 57.345 -0.013 0.000 1.274 185 W CB -0.323 29.122 29.460 -0.024 0.000 1.148 185 W HN 0.102 nan 8.180 nan 0.000 0.498 186 A N -0.631 122.236 122.820 0.079 0.000 1.933 186 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 186 A C 1.724 179.196 177.584 -0.186 0.000 1.175 186 A CA 1.659 53.631 52.037 -0.109 0.000 0.628 186 A CB -1.082 17.785 19.000 -0.221 0.000 0.814 186 A HN 0.396 nan 8.150 nan 0.000 0.444 187 H N -0.625 118.449 119.070 0.007 0.000 2.423 187 H HA -0.009 4.547 4.556 -0.001 0.000 0.297 187 H C 1.955 177.263 175.328 -0.034 0.000 1.075 187 H CA 1.479 57.514 56.048 -0.021 0.000 1.342 187 H CB 0.009 29.747 29.762 -0.039 0.000 1.395 187 H HN 0.303 nan 8.280 nan 0.000 0.530 188 R N 0.217 120.746 120.500 0.048 0.000 2.173 188 R HA 0.151 4.490 4.340 -0.001 0.000 0.208 188 R C 2.188 178.511 176.300 0.038 0.000 1.035 188 R CA 0.235 56.339 56.100 0.007 0.000 1.004 188 R CB 0.003 30.254 30.300 -0.081 0.000 0.917 188 R HN 0.311 nan 8.270 nan 0.000 0.462 189 L N -1.074 120.182 121.223 0.055 0.000 2.672 189 L HA 0.298 4.637 4.340 -0.001 0.000 0.236 189 L C 0.580 177.408 176.870 -0.069 0.000 1.092 189 L CA 0.271 55.132 54.840 0.035 0.000 0.887 189 L CB 0.295 42.422 42.059 0.114 0.000 1.168 189 L HN 0.281 nan 8.230 nan 0.000 0.502 190 G N 0.838 109.598 108.800 -0.066 0.000 2.781 190 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.683 190 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.683 190 G C -0.030 174.792 174.900 -0.130 0.000 1.390 190 G CA 0.044 45.082 45.100 -0.103 0.000 0.850 190 G HN 0.220 nan 8.290 nan 0.000 0.557 191 D N -0.617 119.705 120.400 -0.131 0.000 2.097 191 D HA -0.110 4.530 4.640 -0.001 0.000 0.195 191 D C 2.361 178.548 176.300 -0.188 0.000 0.989 191 D CA 2.273 56.188 54.000 -0.142 0.000 0.827 191 D CB -0.019 40.716 40.800 -0.109 0.000 0.966 191 D HN 0.607 nan 8.370 nan 0.000 0.456 192 Q N -0.429 119.254 119.800 -0.194 0.000 2.046 192 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 192 Q C 2.237 178.062 176.000 -0.292 0.000 0.975 192 Q CA 1.177 56.847 55.803 -0.222 0.000 0.836 192 Q CB 0.106 28.728 28.738 -0.194 0.000 0.896 192 Q HN 0.176 nan 8.270 nan 0.000 0.428 193 R N -0.421 119.853 120.500 -0.377 0.000 2.115 193 R HA 0.019 4.358 4.340 -0.001 0.000 0.226 193 R C 2.262 178.426 176.300 -0.227 0.000 1.100 193 R CA 0.861 56.653 56.100 -0.513 0.000 0.980 193 R CB -0.214 29.490 30.300 -0.994 0.000 0.875 193 R HN 0.261 nan 8.270 nan 0.000 0.445 194 A N 1.682 124.408 122.820 -0.158 0.000 1.877 194 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 194 A C 1.862 179.289 177.584 -0.262 0.000 1.186 194 A CA 1.384 53.369 52.037 -0.087 0.000 0.620 194 A CB -0.249 18.749 19.000 -0.004 0.000 0.822 194 A HN 0.170 nan 8.150 nan 0.000 0.443 195 K N -0.940 119.212 120.400 -0.412 0.000 2.147 195 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 195 K C 2.265 178.480 176.600 -0.643 0.000 1.049 195 K CA 1.424 57.202 56.287 -0.847 0.000 0.936 195 K CB -0.121 31.736 32.500 -1.072 0.000 0.722 195 K HN 0.330 nan 8.250 nan 0.000 0.446 196 R N 1.489 121.804 120.500 -0.308 0.000 2.105 196 R HA -0.075 4.265 4.340 -0.001 0.000 0.239 196 R C 1.732 178.008 176.300 -0.041 0.000 1.135 196 R CA 1.456 57.496 56.100 -0.099 0.000 0.967 196 R CB -0.390 29.909 30.300 -0.002 0.000 0.861 196 R HN 0.175 nan 8.270 nan 0.000 0.442 197 L N -0.631 120.536 121.223 -0.093 0.000 2.202 197 L HA 0.050 4.390 4.340 -0.001 0.000 0.205 197 L C 2.059 178.819 176.870 -0.183 0.000 1.083 197 L CA 0.648 55.409 54.840 -0.132 0.000 0.790 197 L CB -0.278 41.636 42.059 -0.242 0.000 0.942 197 L HN 0.155 nan 8.230 nan 0.000 0.452 198 L N -1.270 119.808 121.223 -0.243 0.000 2.418 198 L HA -0.049 4.291 4.340 -0.001 0.000 0.218 198 L C 1.834 178.785 176.870 0.135 0.000 1.125 198 L CA 0.370 55.126 54.840 -0.140 0.000 0.835 198 L CB -0.212 41.731 42.059 -0.194 0.000 0.953 198 L HN 0.188 nan 8.230 nan 0.000 0.454 199 F N -0.044 119.865 119.950 -0.068 0.000 2.797 199 F HA 0.029 4.556 4.527 -0.001 0.000 0.302 199 F C 2.110 177.889 175.800 -0.034 0.000 1.130 199 F CA 0.726 58.699 58.000 -0.045 0.000 1.387 199 F CB -0.804 38.175 39.000 -0.035 0.000 1.107 199 F HN 0.162 nan 8.300 nan 0.000 0.577 200 T N -5.971 108.663 114.554 0.134 0.000 2.992 200 T HA 0.337 4.687 4.350 -0.001 0.000 0.255 200 T C 1.650 176.370 174.700 0.033 0.000 0.938 200 T CA 0.550 62.692 62.100 0.070 0.000 0.895 200 T CB 0.260 69.165 68.868 0.061 0.000 1.221 200 T HN 0.189 nan 8.240 nan 0.000 0.512 201 G N 2.103 110.915 108.800 0.020 0.000 2.168 201 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.257 201 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.257 201 G C -0.398 174.495 174.900 -0.011 0.000 0.997 201 G CA 0.237 45.342 45.100 0.007 0.000 0.708 201 G HN 0.621 nan 8.290 nan 0.000 0.520 202 D N -0.382 120.010 120.400 -0.013 0.000 2.362 202 D HA 0.499 5.138 4.640 -0.001 0.000 0.242 202 D C 0.778 177.062 176.300 -0.026 0.000 1.132 202 D CA 0.056 54.049 54.000 -0.011 0.000 0.907 202 D CB 1.034 41.837 40.800 0.005 0.000 1.195 202 D HN 0.223 nan 8.370 nan 0.000 0.429 203 C N 1.248 120.537 119.300 -0.018 0.000 2.454 203 C HA 0.681 5.140 4.460 -0.001 0.000 0.336 203 C C 0.436 175.401 174.990 -0.042 0.000 1.189 203 C CA -0.792 58.219 59.018 -0.012 0.000 1.877 203 C CB 0.360 28.105 27.740 0.009 0.000 2.348 203 C HN 0.484 nan 8.230 nan 0.000 0.508 204 I N 0.102 120.639 120.570 -0.055 0.000 2.750 204 I HA 0.711 4.880 4.170 -0.001 0.000 0.308 204 I C 0.414 176.473 176.117 -0.097 0.000 1.016 204 I CA -0.149 61.063 61.300 -0.147 0.000 1.098 204 I CB 1.576 39.399 38.000 -0.295 0.000 1.279 204 I HN 0.700 nan 8.210 nan 0.000 0.454 205 T N 0.678 115.155 114.554 -0.129 0.000 2.849 205 T HA 0.312 4.661 4.350 -0.001 0.000 0.284 205 T C 1.277 175.928 174.700 -0.083 0.000 1.004 205 T CA -0.113 61.937 62.100 -0.084 0.000 1.021 205 T CB 1.237 70.055 68.868 -0.084 0.000 1.013 205 T HN 0.887 nan 8.240 nan 0.000 0.527 206 G N 0.252 109.022 108.800 -0.050 0.000 2.442 206 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.219 206 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.219 206 G C 1.743 176.608 174.900 -0.059 0.000 1.141 206 G CA 0.793 45.866 45.100 -0.045 0.000 0.763 206 G HN 1.092 nan 8.290 nan 0.000 0.554 207 A N 0.398 123.178 122.820 -0.067 0.000 1.902 207 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 207 A C 2.344 179.863 177.584 -0.109 0.000 1.181 207 A CA 1.941 53.936 52.037 -0.069 0.000 0.623 207 A CB -0.420 18.543 19.000 -0.061 0.000 0.818 207 A HN 0.468 nan 8.150 nan 0.000 0.443 208 Q N -0.731 118.958 119.800 -0.184 0.000 2.167 208 Q HA -0.032 4.307 4.340 -0.001 0.000 0.202 208 Q C 2.390 178.194 176.000 -0.328 0.000 0.970 208 Q CA 1.103 56.694 55.803 -0.354 0.000 0.855 208 Q CB -0.376 28.035 28.738 -0.545 0.000 0.911 208 Q HN 0.686 nan 8.270 nan 0.000 0.438 209 A N 1.282 124.001 122.820 -0.168 0.000 1.908 209 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 209 A C 2.297 179.903 177.584 0.038 0.000 1.181 209 A CA 1.674 53.697 52.037 -0.022 0.000 0.627 209 A CB -0.754 18.248 19.000 0.003 0.000 0.818 209 A HN 0.401 nan 8.150 nan 0.000 0.445 210 A N -0.481 122.340 122.820 0.001 0.000 1.873 210 A HA -0.175 4.144 4.320 -0.001 0.000 0.215 210 A C 2.053 179.674 177.584 0.062 0.000 1.186 210 A CA 1.733 53.785 52.037 0.024 0.000 0.616 210 A CB -0.576 18.425 19.000 0.001 0.000 0.823 210 A HN 0.659 nan 8.150 nan 0.000 0.442 211 E N -1.391 118.836 120.200 0.046 0.000 2.085 211 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 211 E C 1.270 178.049 176.600 0.298 0.000 0.994 211 E CA 1.396 57.865 56.400 0.114 0.000 0.801 211 E CB -0.169 29.558 29.700 0.045 0.000 0.743 211 E HN 0.778 nan 8.360 nan 0.000 0.453 212 W N -0.146 121.164 121.300 0.017 0.000 3.256 212 W HA 0.305 4.964 4.660 -0.001 0.000 0.269 212 W C 1.350 177.880 176.519 0.019 0.000 1.310 212 W CA 0.758 58.116 57.345 0.021 0.000 1.673 212 W CB 0.030 29.511 29.460 0.036 0.000 1.115 212 W HN 0.346 nan 8.180 nan 0.000 0.686 213 G N 0.419 109.347 108.800 0.214 0.000 2.159 213 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.256 213 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.256 213 G C 0.925 175.883 174.900 0.096 0.000 0.977 213 G CA 0.416 45.587 45.100 0.117 0.000 0.652 213 G HN 0.305 nan 8.290 nan 0.000 0.531 214 L N 0.497 121.800 121.223 0.134 0.000 2.156 214 L HA 0.685 5.025 4.340 -0.001 0.000 0.208 214 L C 1.681 178.565 176.870 0.023 0.000 1.095 214 L CA 2.424 57.315 54.840 0.085 0.000 0.770 214 L CB -0.211 41.934 42.059 0.144 0.000 0.914 214 L HN 0.881 nan 8.230 nan 0.000 0.439 215 A N -1.894 120.942 122.820 0.027 0.000 2.355 215 A HA 0.520 4.840 4.320 -0.001 0.000 0.324 215 A C 0.881 178.467 177.584 0.003 0.000 1.117 215 A CA -0.028 52.006 52.037 -0.005 0.000 0.785 215 A CB 1.113 20.102 19.000 -0.017 0.000 1.254 215 A HN 0.192 nan 8.150 nan 0.000 0.453 216 V N -0.885 119.023 119.914 -0.010 0.000 2.719 216 V HA 0.168 4.287 4.120 -0.001 0.000 0.252 216 V C 0.421 176.512 176.094 -0.005 0.000 1.065 216 V CA 1.782 64.079 62.300 -0.005 0.000 1.086 216 V CB -1.436 30.380 31.823 -0.011 0.000 0.700 216 V HN 0.991 nan 8.190 nan 0.000 0.467 217 E N -0.301 119.892 120.200 -0.012 0.000 2.401 217 E HA 0.701 5.051 4.350 -0.001 0.000 0.280 217 E C -1.141 175.448 176.600 -0.018 0.000 1.039 217 E CA -0.491 55.901 56.400 -0.012 0.000 0.814 217 E CB 1.630 31.322 29.700 -0.013 0.000 1.275 217 E HN 0.290 nan 8.360 nan 0.000 0.448 218 A N 2.404 125.213 122.820 -0.017 0.000 3.082 218 A HA 0.493 4.812 4.320 -0.001 0.000 0.328 218 A C -2.648 174.925 177.584 -0.019 0.000 1.089 218 A CA -1.319 50.705 52.037 -0.021 0.000 0.802 218 A CB 0.246 19.230 19.000 -0.025 0.000 1.138 218 A HN 0.402 nan 8.150 nan 0.000 0.474 219 P HA 0.187 nan 4.420 nan 0.000 0.269 219 P C -0.415 176.876 177.300 -0.014 0.000 1.215 219 P CA 0.015 63.105 63.100 -0.016 0.000 0.780 219 P CB 0.595 32.283 31.700 -0.019 0.000 0.898 220 D N 2.959 123.352 120.400 -0.012 0.000 2.449 220 D HA -0.031 4.609 4.640 -0.001 0.000 0.236 220 D C -1.078 175.218 176.300 -0.008 0.000 1.149 220 D CA -1.036 52.958 54.000 -0.010 0.000 0.878 220 D CB -0.198 40.597 40.800 -0.009 0.000 1.198 220 D HN 0.264 nan 8.370 nan 0.000 0.446 221 P HA -0.161 nan 4.420 nan 0.000 0.218 221 P C 0.813 178.108 177.300 -0.007 0.000 1.148 221 P CA 1.256 64.359 63.100 0.004 0.000 0.822 221 P CB 0.146 31.855 31.700 0.016 0.000 0.784 222 A N -0.081 122.733 122.820 -0.009 0.000 2.121 222 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 222 A C 1.634 179.206 177.584 -0.021 0.000 1.154 222 A CA 1.474 53.502 52.037 -0.015 0.000 0.679 222 A CB -0.759 18.234 19.000 -0.011 0.000 0.795 222 A HN 0.086 nan 8.150 nan 0.000 0.458 223 D N -1.164 119.224 120.400 -0.020 0.000 2.398 223 D HA 0.082 4.722 4.640 -0.001 0.000 0.210 223 D C 1.517 177.801 176.300 -0.027 0.000 1.094 223 D CA -0.065 53.922 54.000 -0.022 0.000 0.839 223 D CB 0.300 41.088 40.800 -0.019 0.000 0.963 223 D HN 0.357 nan 8.370 nan 0.000 0.506 224 L N 1.296 122.502 121.223 -0.028 0.000 2.017 224 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 224 L C 1.384 178.228 176.870 -0.043 0.000 1.073 224 L CA 1.938 56.760 54.840 -0.031 0.000 0.745 224 L CB -0.268 41.776 42.059 -0.025 0.000 0.894 224 L HN -0.230 nan 8.230 nan 0.000 0.432 225 D N -0.063 120.304 120.400 -0.055 0.000 2.117 225 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 225 D C 2.206 178.476 176.300 -0.051 0.000 0.987 225 D CA 1.591 55.553 54.000 -0.064 0.000 0.829 225 D CB -0.277 40.478 40.800 -0.076 0.000 0.961 225 D HN 0.513 nan 8.370 nan 0.000 0.460 226 A N 0.923 123.717 122.820 -0.043 0.000 1.902 226 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 226 A C 2.130 179.694 177.584 -0.034 0.000 1.181 226 A CA 1.127 53.142 52.037 -0.037 0.000 0.623 226 A CB -0.223 18.758 19.000 -0.031 0.000 0.818 226 A HN 0.025 nan 8.150 nan 0.000 0.443 227 R N -0.503 119.977 120.500 -0.032 0.000 2.148 227 R HA -0.044 4.295 4.340 -0.001 0.000 0.227 227 R C 2.072 178.352 176.300 -0.032 0.000 1.103 227 R CA 1.633 57.716 56.100 -0.029 0.000 0.983 227 R CB -1.319 28.966 30.300 -0.026 0.000 0.874 227 R HN 0.572 nan 8.270 nan 0.000 0.451 228 T N 1.385 115.917 114.554 -0.038 0.000 2.770 228 T HA -0.068 4.281 4.350 -0.001 0.000 0.263 228 T C 1.556 176.231 174.700 -0.042 0.000 1.039 228 T CA 0.928 63.004 62.100 -0.042 0.000 1.142 228 T CB 0.017 68.856 68.868 -0.048 0.000 0.868 228 T HN 0.171 nan 8.240 nan 0.000 0.435 229 E N 1.201 121.375 120.200 -0.044 0.000 2.118 229 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 229 E C 2.263 178.839 176.600 -0.039 0.000 0.992 229 E CA 0.908 57.281 56.400 -0.045 0.000 0.804 229 E CB -0.301 29.371 29.700 -0.046 0.000 0.741 229 E HN 0.441 nan 8.360 nan 0.000 0.458 230 R N 0.566 121.045 120.500 -0.035 0.000 2.073 230 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 230 R C 2.466 178.749 176.300 -0.028 0.000 1.134 230 R CA 1.244 57.326 56.100 -0.030 0.000 0.952 230 R CB -0.366 29.919 30.300 -0.026 0.000 0.850 230 R HN 0.137 nan 8.270 nan 0.000 0.433 231 L N 1.012 122.219 121.223 -0.028 0.000 1.994 231 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 231 L C 2.400 179.255 176.870 -0.025 0.000 1.071 231 L CA 1.979 56.804 54.840 -0.024 0.000 0.745 231 L CB -0.570 41.474 42.059 -0.025 0.000 0.892 231 L HN 0.242 nan 8.230 nan 0.000 0.431 232 V N -1.542 118.354 119.914 -0.030 0.000 2.490 232 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 232 V C 2.341 178.414 176.094 -0.034 0.000 1.061 232 V CA 1.891 64.173 62.300 -0.030 0.000 1.064 232 V CB -1.364 30.436 31.823 -0.037 0.000 0.670 232 V HN 0.776 nan 8.190 nan 0.000 0.461 233 E N 0.934 121.111 120.200 -0.039 0.000 2.152 233 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 233 E C 2.326 178.902 176.600 -0.040 0.000 0.983 233 E CA 1.084 57.456 56.400 -0.047 0.000 0.818 233 E CB -0.322 29.350 29.700 -0.047 0.000 0.758 233 E HN 0.614 nan 8.360 nan 0.000 0.467 234 R N 0.366 120.850 120.500 -0.028 0.000 2.075 234 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 234 R C 2.518 178.812 176.300 -0.010 0.000 1.126 234 R CA 1.570 57.659 56.100 -0.019 0.000 0.963 234 R CB -0.278 30.013 30.300 -0.015 0.000 0.858 234 R HN 0.312 nan 8.270 nan 0.000 0.435 235 I N 0.542 121.108 120.570 -0.006 0.000 2.252 235 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 235 I C 2.480 178.613 176.117 0.027 0.000 1.102 235 I CA 1.083 62.390 61.300 0.013 0.000 1.385 235 I CB -0.376 37.632 38.000 0.013 0.000 1.064 235 I HN 0.159 nan 8.210 nan 0.000 0.414 236 A N 0.733 123.548 122.820 -0.007 0.000 2.121 236 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 236 A C 2.407 179.910 177.584 -0.135 0.000 1.154 236 A CA 1.435 53.436 52.037 -0.059 0.000 0.679 236 A CB -0.569 18.362 19.000 -0.116 0.000 0.795 236 A HN 0.431 nan 8.150 nan 0.000 0.458 237 A N -1.006 121.774 122.820 -0.066 0.000 2.168 237 A HA 0.221 4.541 4.320 -0.001 0.000 0.215 237 A C 1.151 178.738 177.584 0.005 0.000 1.152 237 A CA 0.457 52.459 52.037 -0.058 0.000 0.716 237 A CB -0.320 18.657 19.000 -0.037 0.000 0.794 237 A HN 0.452 nan 8.150 nan 0.000 0.465 238 M N -0.027 119.611 119.600 0.064 0.000 2.288 238 M HA 0.311 4.791 4.480 -0.001 0.000 0.334 238 M C -2.679 173.737 176.300 0.193 0.000 1.150 238 M CA -2.519 52.839 55.300 0.097 0.000 1.118 238 M CB -0.231 32.414 32.600 0.076 0.000 1.501 238 M HN -0.180 nan 8.290 nan 0.000 0.462 239 P HA 0.066 nan 4.420 nan 0.000 0.268 239 P C 0.989 178.286 177.300 -0.006 0.000 1.205 239 P CA -0.220 62.937 63.100 0.095 0.000 0.771 239 P CB 0.560 32.285 31.700 0.042 0.000 0.858 240 V N 3.448 123.243 119.914 -0.198 0.000 2.287 240 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 240 V C 2.123 178.154 176.094 -0.105 0.000 1.053 240 V CA 2.539 64.684 62.300 -0.259 0.000 1.027 240 V CB -1.381 30.211 31.823 -0.386 0.000 0.646 240 V HN 0.710 nan 8.190 nan 0.000 0.447 241 N N -0.275 118.382 118.700 -0.072 0.000 2.104 241 N HA -0.267 4.473 4.740 -0.001 0.000 0.190 241 N C 1.759 177.258 175.510 -0.019 0.000 1.024 241 N CA 1.299 54.326 53.050 -0.038 0.000 0.853 241 N CB -0.328 38.144 38.487 -0.025 0.000 1.008 241 N HN 0.437 nan 8.380 nan 0.000 0.424 242 Q N 1.116 120.910 119.800 -0.010 0.000 2.061 242 Q HA -0.030 4.309 4.340 -0.001 0.000 0.204 242 Q C 2.502 178.503 176.000 0.002 0.000 0.984 242 Q CA 1.025 56.828 55.803 0.001 0.000 0.846 242 Q CB -0.461 28.284 28.738 0.011 0.000 0.902 242 Q HN 0.531 nan 8.270 nan 0.000 0.421 243 L N 0.076 121.300 121.223 0.000 0.000 2.017 243 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 243 L C 2.478 179.347 176.870 -0.001 0.000 1.073 243 L CA 0.951 55.794 54.840 0.004 0.000 0.745 243 L CB -0.511 41.553 42.059 0.009 0.000 0.894 243 L HN 0.170 nan 8.230 nan 0.000 0.432 244 I N -0.715 119.849 120.570 -0.011 0.000 2.226 244 I HA -0.338 3.831 4.170 -0.001 0.000 0.245 244 I C 2.638 178.756 176.117 0.002 0.000 1.100 244 I CA 1.500 62.797 61.300 -0.005 0.000 1.374 244 I CB -0.234 37.759 38.000 -0.013 0.000 1.057 244 I HN 0.291 nan 8.210 nan 0.000 0.413 245 M N 0.213 119.813 119.600 -0.000 0.000 2.117 245 M HA -0.181 4.299 4.480 -0.001 0.000 0.262 245 M C 2.603 178.906 176.300 0.006 0.000 1.065 245 M CA 1.905 57.208 55.300 0.003 0.000 1.114 245 M CB -0.493 32.108 32.600 0.002 0.000 1.361 245 M HN 0.323 nan 8.290 nan 0.000 0.408 246 A N 0.565 123.389 122.820 0.006 0.000 1.883 246 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 246 A C 2.134 179.723 177.584 0.008 0.000 1.186 246 A CA 2.166 54.207 52.037 0.007 0.000 0.624 246 A CB -0.674 18.331 19.000 0.008 0.000 0.822 246 A HN 0.469 nan 8.150 nan 0.000 0.444 247 K N -0.332 120.073 120.400 0.009 0.000 2.057 247 K HA -0.026 4.294 4.320 -0.001 0.000 0.206 247 K C 1.893 178.501 176.600 0.015 0.000 1.050 247 K CA 1.225 57.519 56.287 0.011 0.000 0.935 247 K CB -0.319 32.188 32.500 0.012 0.000 0.715 247 K HN 0.462 nan 8.250 nan 0.000 0.439 248 L N 0.512 121.744 121.223 0.016 0.000 2.042 248 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 248 L C 2.654 179.534 176.870 0.017 0.000 1.076 248 L CA 1.333 56.185 54.840 0.020 0.000 0.749 248 L CB -0.597 41.472 42.059 0.017 0.000 0.893 248 L HN 0.321 nan 8.230 nan 0.000 0.432 249 A N -0.839 121.989 122.820 0.012 0.000 1.873 249 A HA -0.207 4.113 4.320 -0.001 0.000 0.215 249 A C 2.402 179.992 177.584 0.011 0.000 1.186 249 A CA 1.734 53.778 52.037 0.011 0.000 0.616 249 A CB -1.140 17.865 19.000 0.009 0.000 0.823 249 A HN 0.522 nan 8.150 nan 0.000 0.442 250 C N -0.271 119.035 119.300 0.009 0.000 2.425 250 C HA -0.078 4.382 4.460 -0.001 0.000 0.277 250 C C 2.555 177.550 174.990 0.008 0.000 1.280 250 C CA 1.207 60.229 59.018 0.007 0.000 1.744 250 C CB -1.529 26.213 27.740 0.005 0.000 1.989 250 C HN 0.632 nan 8.230 nan 0.000 0.491 251 N N 0.816 119.522 118.700 0.011 0.000 2.381 251 N HA -0.103 4.637 4.740 -0.001 0.000 0.182 251 N C 1.900 177.422 175.510 0.020 0.000 1.025 251 N CA 1.842 54.901 53.050 0.014 0.000 0.888 251 N CB -0.631 37.873 38.487 0.028 0.000 0.965 251 N HN 0.754 nan 8.380 nan 0.000 0.438 252 T N -1.781 112.785 114.554 0.019 0.000 2.684 252 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 252 T C 1.983 176.692 174.700 0.015 0.000 1.036 252 T CA 1.435 63.546 62.100 0.019 0.000 1.148 252 T CB -0.522 68.355 68.868 0.016 0.000 0.863 252 T HN 0.132 nan 8.240 nan 0.000 0.436 253 A N 1.476 124.304 122.820 0.013 0.000 1.898 253 A HA 0.166 4.486 4.320 -0.001 0.000 0.216 253 A C 2.366 179.958 177.584 0.013 0.000 1.181 253 A CA 1.583 53.628 52.037 0.014 0.000 0.620 253 A CB -0.933 18.075 19.000 0.013 0.000 0.819 253 A HN 0.499 nan 8.150 nan 0.000 0.442 254 L N -0.104 121.121 121.223 0.003 0.000 1.994 254 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 254 L C 2.239 179.086 176.870 -0.039 0.000 1.071 254 L CA 1.818 56.649 54.840 -0.015 0.000 0.745 254 L CB -0.530 41.511 42.059 -0.029 0.000 0.892 254 L HN 0.392 nan 8.230 nan 0.000 0.431 255 L N -0.353 120.860 121.223 -0.018 0.000 2.201 255 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 255 L C 2.292 179.157 176.870 -0.008 0.000 1.105 255 L CA 1.247 56.079 54.840 -0.013 0.000 0.775 255 L CB -0.801 41.282 42.059 0.039 0.000 0.913 255 L HN 0.505 nan 8.230 nan 0.000 0.440 256 N N 0.378 119.082 118.700 0.008 0.000 2.520 256 N HA -0.172 4.568 4.740 -0.001 0.000 0.185 256 N C 1.503 177.033 175.510 0.034 0.000 1.068 256 N CA 0.502 53.563 53.050 0.019 0.000 0.911 256 N CB 0.190 38.690 38.487 0.020 0.000 0.961 256 N HN 0.534 nan 8.380 nan 0.000 0.446 257 Q N -0.477 119.348 119.800 0.041 0.000 2.488 257 Q HA 0.028 4.367 4.340 -0.001 0.000 0.211 257 Q C 0.670 176.771 176.000 0.169 0.000 0.967 257 Q CA 0.609 56.483 55.803 0.118 0.000 0.926 257 Q CB 0.247 29.111 28.738 0.210 0.000 0.992 257 Q HN 0.474 nan 8.270 nan 0.000 0.506 258 G N 0.134 108.973 108.800 0.065 0.000 2.164 258 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.212 258 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.212 258 G C 0.616 175.537 174.900 0.034 0.000 1.031 258 G CA 0.106 45.253 45.100 0.078 0.000 0.730 258 G HN 0.228 nan 8.290 nan 0.000 0.501 259 V N 0.262 120.063 119.914 -0.187 0.000 2.332 259 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 259 V C 3.247 179.323 176.094 -0.030 0.000 1.055 259 V CA 3.192 65.301 62.300 -0.319 0.000 1.038 259 V CB -0.991 30.614 31.823 -0.363 0.000 0.651 259 V HN 1.054 nan 8.190 nan 0.000 0.450 260 A N -0.427 122.403 122.820 0.016 0.000 1.883 260 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 260 A C 2.412 180.033 177.584 0.062 0.000 1.186 260 A CA 2.688 54.759 52.037 0.057 0.000 0.624 260 A CB -1.039 17.987 19.000 0.043 0.000 0.822 260 A HN 0.499 nan 8.150 nan 0.000 0.444 261 T N -0.086 114.500 114.554 0.054 0.000 2.708 261 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 261 T C 2.285 177.023 174.700 0.065 0.000 1.037 261 T CA 1.666 63.795 62.100 0.048 0.000 1.146 261 T CB -0.329 68.566 68.868 0.046 0.000 0.865 261 T HN 0.494 nan 8.240 nan 0.000 0.435 262 S N 1.075 116.849 115.700 0.124 0.000 2.370 262 S HA -0.185 4.284 4.470 -0.001 0.000 0.226 262 S C 2.144 176.815 174.600 0.119 0.000 1.033 262 S CA 1.337 59.633 58.200 0.159 0.000 1.011 262 S CB -0.340 63.060 63.200 0.335 0.000 0.852 262 S HN 0.519 nan 8.310 nan 0.000 0.457 263 Q N 0.208 120.080 119.800 0.120 0.000 2.046 263 Q HA -0.058 4.282 4.340 -0.001 0.000 0.200 263 Q C 2.279 178.349 176.000 0.117 0.000 0.975 263 Q CA 1.129 57.011 55.803 0.131 0.000 0.836 263 Q CB -0.177 28.654 28.738 0.155 0.000 0.896 263 Q HN 0.410 nan 8.270 nan 0.000 0.428 264 M N 0.499 120.160 119.600 0.101 0.000 2.065 264 M HA -0.153 4.327 4.480 -0.001 0.000 0.259 264 M C 2.214 178.519 176.300 0.008 0.000 1.069 264 M CA 2.029 57.400 55.300 0.118 0.000 1.110 264 M CB -0.668 31.969 32.600 0.061 0.000 1.328 264 M HN 0.309 nan 8.290 nan 0.000 0.405 265 V N -1.651 118.196 119.914 -0.112 0.000 2.407 265 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 265 V C 2.144 177.930 176.094 -0.513 0.000 1.055 265 V CA 2.334 64.401 62.300 -0.387 0.000 1.049 265 V CB -1.363 30.218 31.823 -0.403 0.000 0.662 265 V HN 0.477 nan 8.190 nan 0.000 0.455 266 S N 0.457 116.069 115.700 -0.146 0.000 2.402 266 S HA -0.141 4.328 4.470 -0.001 0.000 0.229 266 S C 1.974 176.628 174.600 0.090 0.000 1.021 266 S CA 1.888 60.115 58.200 0.045 0.000 0.974 266 S CB -0.600 62.681 63.200 0.136 0.000 0.800 266 S HN 0.790 nan 8.310 nan 0.000 0.484 267 T N 2.010 116.616 114.554 0.086 0.000 2.777 267 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 267 T C 1.949 176.743 174.700 0.157 0.000 1.040 267 T CA 0.988 63.165 62.100 0.127 0.000 1.141 267 T CB -0.332 68.613 68.868 0.127 0.000 0.868 267 T HN 0.182 nan 8.240 nan 0.000 0.444 268 V N 1.135 121.119 119.914 0.116 0.000 2.295 268 V HA -0.128 3.992 4.120 -0.001 0.000 0.246 268 V C 2.216 178.434 176.094 0.206 0.000 1.049 268 V CA 1.548 63.913 62.300 0.107 0.000 1.024 268 V CB -0.751 31.025 31.823 -0.079 0.000 0.648 268 V HN 0.370 nan 8.190 nan 0.000 0.447 269 F N 0.777 120.794 119.950 0.111 0.000 2.171 269 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 269 F C 2.266 178.106 175.800 0.066 0.000 1.090 269 F CA 1.472 59.526 58.000 0.089 0.000 1.293 269 F CB -1.079 37.962 39.000 0.068 0.000 1.013 269 F HN 0.310 nan 8.300 nan 0.000 0.486 270 D N -0.271 120.266 120.400 0.229 0.000 2.117 270 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 270 D C 2.538 178.847 176.300 0.015 0.000 0.987 270 D CA 1.505 55.556 54.000 0.085 0.000 0.829 270 D CB -0.567 40.261 40.800 0.046 0.000 0.961 270 D HN 0.201 nan 8.370 nan 0.000 0.460 271 G N 0.476 109.342 108.800 0.109 0.000 2.440 271 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 271 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 271 G C 1.802 176.794 174.900 0.154 0.000 1.154 271 G CA 0.876 46.070 45.100 0.157 0.000 0.767 271 G HN 0.379 nan 8.290 nan 0.000 0.552 272 I N 1.456 122.205 120.570 0.298 0.000 2.163 272 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 272 I C 3.305 179.449 176.117 0.046 0.000 1.085 272 I CA 1.067 62.533 61.300 0.277 0.000 1.347 272 I CB -0.265 37.938 38.000 0.339 0.000 1.044 272 I HN 0.251 nan 8.210 nan 0.000 0.408 273 A N 0.625 123.446 122.820 0.001 0.000 1.978 273 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 273 A C 2.316 179.751 177.584 -0.247 0.000 1.170 273 A CA 1.482 53.469 52.037 -0.083 0.000 0.636 273 A CB -0.564 18.400 19.000 -0.059 0.000 0.810 273 A HN 0.366 nan 8.150 nan 0.000 0.448 274 R N -1.844 118.399 120.500 -0.429 0.000 2.299 274 R HA 0.022 4.361 4.340 -0.001 0.000 0.197 274 R C 0.484 176.276 176.300 -0.847 0.000 0.971 274 R CA 0.914 56.543 56.100 -0.785 0.000 1.030 274 R CB -0.075 29.670 30.300 -0.925 0.000 0.932 274 R HN 0.730 nan 8.270 nan 0.000 0.477 275 H N -1.607 117.049 119.070 -0.689 0.000 3.058 275 H HA 0.083 4.639 4.556 -0.001 0.000 0.266 275 H C 0.250 175.390 175.328 -0.312 0.000 1.135 275 H CA -0.093 55.451 56.048 -0.840 0.000 1.174 275 H CB 0.803 29.496 29.762 -1.781 0.000 1.581 275 H HN 0.053 nan 8.280 nan 0.000 0.553 276 T N -1.696 112.822 114.554 -0.060 0.000 2.766 276 T HA 0.059 4.409 4.350 -0.001 0.000 0.295 276 T C -1.428 173.377 174.700 0.174 0.000 1.024 276 T CA -1.637 60.521 62.100 0.097 0.000 1.018 276 T CB 1.255 70.164 68.868 0.068 0.000 1.002 276 T HN -0.144 nan 8.240 nan 0.000 0.532 277 P HA -0.101 nan 4.420 nan 0.000 0.216 277 P C 1.276 178.673 177.300 0.161 0.000 1.153 277 P CA 1.141 64.349 63.100 0.180 0.000 0.858 277 P CB 0.018 31.789 31.700 0.118 0.000 0.789 278 E N -0.662 119.609 120.200 0.118 0.000 2.077 278 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 278 E C 2.332 179.030 176.600 0.164 0.000 0.989 278 E CA 1.601 58.070 56.400 0.115 0.000 0.800 278 E CB -1.394 28.352 29.700 0.077 0.000 0.746 278 E HN 0.223 nan 8.360 nan 0.000 0.452 279 G N 0.582 109.470 108.800 0.147 0.000 2.446 279 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 279 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 279 G C 1.319 176.368 174.900 0.249 0.000 1.168 279 G CA 1.003 46.263 45.100 0.267 0.000 0.771 279 G HN 0.280 nan 8.290 nan 0.000 0.551 280 H N 0.717 119.901 119.070 0.190 0.000 2.389 280 H HA 0.036 4.591 4.556 -0.001 0.000 0.299 280 H C 2.941 178.324 175.328 0.091 0.000 1.081 280 H CA 1.164 57.286 56.048 0.125 0.000 1.345 280 H CB -0.336 29.467 29.762 0.068 0.000 1.393 280 H HN 0.392 nan 8.280 nan 0.000 0.520 281 A N 0.935 123.883 122.820 0.213 0.000 1.933 281 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 281 A C 2.287 179.930 177.584 0.098 0.000 1.175 281 A CA 1.212 53.326 52.037 0.129 0.000 0.628 281 A CB -0.991 18.078 19.000 0.114 0.000 0.814 281 A HN 0.349 nan 8.150 nan 0.000 0.444 282 F N 0.722 120.661 119.950 -0.019 0.000 2.134 282 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 282 F C 2.196 177.873 175.800 -0.205 0.000 1.097 282 F CA 1.976 59.907 58.000 -0.116 0.000 1.264 282 F CB -0.308 38.612 39.000 -0.133 0.000 1.001 282 F HN 0.025 nan 8.300 nan 0.000 0.479 283 V N 0.490 120.279 119.914 -0.208 0.000 2.407 283 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 283 V C 2.730 178.696 176.094 -0.213 0.000 1.055 283 V CA 1.706 63.822 62.300 -0.306 0.000 1.049 283 V CB -1.505 30.261 31.823 -0.094 0.000 0.662 283 V HN 0.493 nan 8.190 nan 0.000 0.455 284 A N -0.378 122.382 122.820 -0.099 0.000 1.933 284 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 284 A C 2.392 179.906 177.584 -0.118 0.000 1.175 284 A CA 2.381 54.374 52.037 -0.074 0.000 0.628 284 A CB -0.843 18.147 19.000 -0.017 0.000 0.814 284 A HN 0.500 nan 8.150 nan 0.000 0.444 285 T N 0.229 114.694 114.554 -0.149 0.000 2.777 285 T HA 0.017 4.367 4.350 -0.001 0.000 0.266 285 T C 2.224 176.813 174.700 -0.186 0.000 1.040 285 T CA 1.436 63.468 62.100 -0.113 0.000 1.141 285 T CB -0.401 68.382 68.868 -0.141 0.000 0.868 285 T HN 0.582 nan 8.240 nan 0.000 0.444 286 A N 1.682 124.263 122.820 -0.398 0.000 1.933 286 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 286 A C 2.379 179.852 177.584 -0.185 0.000 1.175 286 A CA 1.298 53.125 52.037 -0.351 0.000 0.628 286 A CB -0.416 18.304 19.000 -0.467 0.000 0.814 286 A HN 0.399 nan 8.150 nan 0.000 0.444 287 R N -0.961 119.432 120.500 -0.178 0.000 2.073 287 R HA -0.062 4.277 4.340 -0.001 0.000 0.229 287 R C 2.285 178.494 176.300 -0.152 0.000 1.120 287 R CA 1.325 57.345 56.100 -0.132 0.000 0.967 287 R CB -0.215 30.021 30.300 -0.107 0.000 0.862 287 R HN 0.753 nan 8.270 nan 0.000 0.436 288 E N -0.113 119.960 120.200 -0.211 0.000 2.072 288 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 288 E C 1.105 177.424 176.600 -0.468 0.000 0.982 288 E CA 0.953 57.135 56.400 -0.364 0.000 0.803 288 E CB 0.265 29.663 29.700 -0.503 0.000 0.755 288 E HN 0.477 nan 8.360 nan 0.000 0.453 289 H N -1.182 117.824 119.070 -0.107 0.000 2.755 289 H HA 0.291 4.847 4.556 -0.001 0.000 0.273 289 H C 0.610 175.883 175.328 -0.093 0.000 1.055 289 H CA 0.579 56.568 56.048 -0.098 0.000 1.191 289 H CB 1.305 30.999 29.762 -0.114 0.000 1.536 289 H HN 0.253 nan 8.280 nan 0.000 0.529 290 G N 0.980 109.773 108.800 -0.012 0.000 2.692 290 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.686 290 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.686 290 G C 0.056 174.944 174.900 -0.019 0.000 1.243 290 G CA -0.136 44.963 45.100 -0.001 0.000 0.782 290 G HN 0.236 nan 8.290 nan 0.000 0.625 291 F N 2.466 122.329 119.950 -0.144 0.000 2.146 291 F HA 0.123 4.649 4.527 -0.001 0.000 0.298 291 F C 3.102 178.845 175.800 -0.095 0.000 1.096 291 F CA 3.267 61.162 58.000 -0.176 0.000 1.275 291 F CB -0.266 38.656 39.000 -0.131 0.000 1.008 291 F HN 0.907 nan 8.300 nan 0.000 0.480 292 R N 0.462 120.985 120.500 0.038 0.000 2.083 292 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 292 R C 2.025 178.252 176.300 -0.122 0.000 1.137 292 R CA 1.960 58.048 56.100 -0.019 0.000 0.951 292 R CB -1.741 28.593 30.300 0.057 0.000 0.851 292 R HN 0.495 nan 8.270 nan 0.000 0.434 293 E N -0.023 120.106 120.200 -0.119 0.000 2.152 293 E HA 0.099 4.449 4.350 -0.001 0.000 0.192 293 E C 2.218 178.681 176.600 -0.229 0.000 0.983 293 E CA 1.325 57.627 56.400 -0.162 0.000 0.818 293 E CB -0.341 29.295 29.700 -0.107 0.000 0.758 293 E HN 0.550 nan 8.360 nan 0.000 0.467 294 A N 0.082 122.732 122.820 -0.285 0.000 1.933 294 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 294 A C 2.449 179.921 177.584 -0.186 0.000 1.175 294 A CA 1.596 53.420 52.037 -0.355 0.000 0.628 294 A CB -0.726 17.810 19.000 -0.774 0.000 0.814 294 A HN 0.202 nan 8.150 nan 0.000 0.444 295 V N -0.150 119.601 119.914 -0.271 0.000 2.358 295 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 295 V C 2.629 178.652 176.094 -0.119 0.000 1.047 295 V CA 2.189 64.395 62.300 -0.156 0.000 1.035 295 V CB -0.758 30.899 31.823 -0.278 0.000 0.658 295 V HN 0.636 nan 8.190 nan 0.000 0.452 296 R N -0.020 120.324 120.500 -0.259 0.000 2.081 296 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 296 R C 2.503 178.602 176.300 -0.336 0.000 1.131 296 R CA 1.580 57.327 56.100 -0.587 0.000 0.960 296 R CB -0.121 29.767 30.300 -0.686 0.000 0.856 296 R HN 0.446 nan 8.270 nan 0.000 0.436 297 R N -0.468 119.898 120.500 -0.224 0.000 2.148 297 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 297 R C 2.395 178.646 176.300 -0.082 0.000 1.088 297 R CA 0.890 56.897 56.100 -0.156 0.000 0.985 297 R CB -0.222 29.983 30.300 -0.158 0.000 0.880 297 R HN 0.202 nan 8.270 nan 0.000 0.451 298 R N 0.913 121.388 120.500 -0.041 0.000 2.066 298 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 298 R C 0.703 176.989 176.300 -0.024 0.000 1.131 298 R CA 1.896 57.991 56.100 -0.009 0.000 0.955 298 R CB 0.114 30.419 30.300 0.009 0.000 0.851 298 R HN 0.110 nan 8.270 nan 0.000 0.432 299 D N -0.258 120.129 120.400 -0.021 0.000 2.338 299 D HA -0.089 4.551 4.640 -0.001 0.000 0.208 299 D C 1.632 177.940 176.300 0.014 0.000 0.997 299 D CA 0.345 54.355 54.000 0.017 0.000 0.880 299 D CB -0.098 40.754 40.800 0.087 0.000 0.980 299 D HN 0.247 nan 8.370 nan 0.000 0.509 300 E N 1.240 121.418 120.200 -0.036 0.000 2.118 300 E HA -0.136 4.214 4.350 -0.001 0.000 0.195 300 E C -0.918 175.670 176.600 -0.020 0.000 0.992 300 E CA 1.010 57.391 56.400 -0.031 0.000 0.804 300 E CB -0.764 28.873 29.700 -0.106 0.000 0.741 300 E HN 0.181 nan 8.360 nan 0.000 0.458 301 P HA -0.091 nan 4.420 nan 0.000 0.222 301 P C 1.127 178.422 177.300 -0.008 0.000 1.147 301 P CA 1.055 64.144 63.100 -0.019 0.000 0.790 301 P CB -0.053 31.634 31.700 -0.023 0.000 0.780 302 M N -2.459 117.140 119.600 -0.002 0.000 2.495 302 M HA 0.292 4.772 4.480 -0.001 0.000 0.237 302 M C 1.265 177.571 176.300 0.009 0.000 1.131 302 M CA 0.741 56.043 55.300 0.004 0.000 1.032 302 M CB -1.019 31.584 32.600 0.005 0.000 1.513 302 M HN 0.114 nan 8.290 nan 0.000 0.488 303 G N 2.466 111.273 108.800 0.013 0.000 2.155 303 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.257 303 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.257 303 G C -0.042 174.871 174.900 0.022 0.000 0.983 303 G CA 0.750 45.860 45.100 0.016 0.000 0.676 303 G HN 0.618 nan 8.290 nan 0.000 0.528 304 D N -1.057 119.362 120.400 0.031 0.000 2.673 304 D HA 0.256 4.896 4.640 -0.001 0.000 0.278 304 D C 0.240 176.559 176.300 0.033 0.000 1.393 304 D CA -0.651 53.361 54.000 0.020 0.000 0.805 304 D CB -0.557 40.246 40.800 0.004 0.000 1.110 304 D HN 0.448 nan 8.370 nan 0.000 0.476 305 H N 1.022 120.073 119.070 -0.032 0.000 2.972 305 H HA 0.411 4.966 4.556 -0.001 0.000 0.343 305 H C 1.480 176.785 175.328 -0.037 0.000 1.054 305 H CA 2.126 58.149 56.048 -0.041 0.000 1.412 305 H CB 0.290 30.025 29.762 -0.044 0.000 1.385 305 H HN 0.350 nan 8.280 nan 0.000 0.600 306 G N 2.923 111.259 108.800 -0.772 0.000 2.514 306 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.265 306 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.265 306 G C 1.042 175.782 174.900 -0.266 0.000 1.150 306 G CA 1.405 46.126 45.100 -0.632 0.000 0.959 306 G HN 0.990 nan 8.290 nan 0.000 0.556 307 R N 0.578 120.974 120.500 -0.173 0.000 2.313 307 R HA 0.691 5.031 4.340 -0.001 0.000 0.199 307 R C 1.770 178.038 176.300 -0.052 0.000 0.958 307 R CA 2.229 58.288 56.100 -0.068 0.000 1.047 307 R CB -1.369 28.918 30.300 -0.022 0.000 0.955 307 R HN 2.143 nan 8.270 nan 0.000 0.481 308 R N 0.600 121.059 120.500 -0.069 0.000 2.623 308 R HA 0.657 4.997 4.340 -0.001 0.000 0.271 308 R C 0.782 177.066 176.300 -0.027 0.000 1.043 308 R CA 0.165 56.244 56.100 -0.035 0.000 1.083 308 R CB -0.423 29.864 30.300 -0.022 0.000 0.974 308 R HN 1.002 nan 8.270 nan 0.000 0.436 309 A N 1.036 123.843 122.820 -0.020 0.000 2.332 309 A HA 0.462 4.781 4.320 -0.001 0.000 0.258 309 A C 1.104 178.676 177.584 -0.019 0.000 1.087 309 A CA 0.240 52.263 52.037 -0.023 0.000 0.802 309 A CB 0.644 19.628 19.000 -0.027 0.000 1.042 309 A HN 0.943 nan 8.150 nan 0.000 0.489 310 S N -0.174 115.512 115.700 -0.023 0.000 2.575 310 S HA 0.128 4.598 4.470 -0.001 0.000 0.215 310 S C 0.254 174.846 174.600 -0.014 0.000 0.966 310 S CA 0.711 58.902 58.200 -0.015 0.000 0.911 310 S CB -0.211 62.981 63.200 -0.013 0.000 0.780 310 S HN 0.948 nan 8.310 nan 0.000 0.514 311 D N 1.424 121.810 120.400 -0.024 0.000 2.699 311 D HA -0.147 4.492 4.640 -0.001 0.000 0.239 311 D C -0.048 176.245 176.300 -0.011 0.000 1.136 311 D CA 0.173 54.161 54.000 -0.019 0.000 0.668 311 D CB -1.842 38.954 40.800 -0.007 0.000 1.060 311 D HN 0.130 nan 8.370 nan 0.000 0.429 312 V N 0.000 119.897 119.914 -0.028 0.000 2.409 312 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 312 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 312 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 312 V HN 0.000 nan 8.190 nan 0.000 0.556