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 3ndi_1_A DATA FIRST_RESID 10 DATA SEQUENCE PTACRVCGGG VQEFLDLGRQ PLSDRFRKPD ELDDEFTYRL AVGRCDSCEM DATA SEQUENCE VQLTEEVPRD LMFHEVYPYH SSGSSVMREH FAMLARDFLA TELTGPDPFI DATA SEQUENCE VEIGCNDGIM LRTIQEAGVR HLGFEPSSGV AAKAREKGIR VRTDFFEKAT DATA SEQUENCE ADDVRRTEGP ANVIYAANTL CHIPYVQSVL EGVDALLAPD GVFVFEDPYL DATA SEQUENCE GDIVAKTSFD QIYDEHFFLF SATSVQGMAQ RCGFELVDVQ RLPVHGGEVR DATA SEQUENCE YTLARQGSRT PSAAVAQLLA AEREQELSDM ATLRAFAGNV VKIRDELTAL DATA SEQUENCE LHRLRAEGRS VVGYGATAKS ATVTNFCGIG PDLVHSVYDT TPDKQNRLTP DATA SEQUENCE GAHIPVRPAS AFSDPYPDYA LLFAWNHAEE IMAKEQEFHQ AGGRWILYVP DATA SEQUENCE EVHIR 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.320 177.300 0.033 0.000 1.155 10 P CA 0.000 63.116 63.100 0.026 0.000 0.800 10 P CB 0.000 31.716 31.700 0.027 0.000 0.726 11 T N 0.474 115.052 114.554 0.039 0.000 2.895 11 T HA 0.742 5.084 4.350 -0.012 0.000 0.283 11 T C -0.237 174.502 174.700 0.065 0.000 1.014 11 T CA -0.078 62.054 62.100 0.052 0.000 1.037 11 T CB 0.848 69.749 68.868 0.054 0.000 1.006 11 T HN 0.661 nan 8.240 nan 0.000 0.468 12 A N 2.542 125.406 122.820 0.074 0.000 2.328 12 A HA 0.436 4.749 4.320 -0.012 0.000 0.284 12 A C 0.858 178.512 177.584 0.117 0.000 1.160 12 A CA -0.594 51.492 52.037 0.082 0.000 0.818 12 A CB -0.315 18.727 19.000 0.070 0.000 1.087 12 A HN 1.072 nan 8.150 nan 0.000 0.504 13 C N 3.651 123.025 119.300 0.124 0.000 2.538 13 C HA 0.077 4.530 4.460 -0.012 0.000 0.408 13 C C 1.770 176.880 174.990 0.200 0.000 1.421 13 C CA -0.229 58.894 59.018 0.174 0.000 1.642 13 C CB -0.555 27.277 27.740 0.153 0.000 2.553 13 C HN 0.902 nan 8.230 nan 0.000 0.604 14 R N 3.561 124.243 120.500 0.303 0.000 2.235 14 R HA -0.014 4.319 4.340 -0.012 0.000 0.213 14 R C 1.647 178.101 176.300 0.257 0.000 1.059 14 R CA 0.878 57.159 56.100 0.302 0.000 0.997 14 R CB -0.302 30.248 30.300 0.417 0.000 0.884 14 R HN 0.789 nan 8.270 nan 0.000 0.462 15 V N -0.640 119.412 119.914 0.230 0.000 2.492 15 V HA -0.127 3.985 4.120 -0.012 0.000 0.241 15 V C 2.062 178.211 176.094 0.093 0.000 1.041 15 V CA 1.675 64.049 62.300 0.122 0.000 1.057 15 V CB 0.138 32.000 31.823 0.065 0.000 0.711 15 V HN 0.494 nan 8.190 nan 0.000 0.468 16 C N -1.379 117.979 119.300 0.097 0.000 3.724 16 C HA 0.668 5.121 4.460 -0.012 0.000 0.327 16 C C 1.871 176.904 174.990 0.071 0.000 1.490 16 C CA 0.036 59.098 59.018 0.073 0.000 1.825 16 C CB 0.254 28.031 27.740 0.063 0.000 2.613 16 C HN 0.885 nan 8.230 nan 0.000 0.692 17 G N 0.999 109.850 108.800 0.084 0.000 2.184 17 G HA2 0.018 3.971 3.960 -0.012 0.000 0.264 17 G HA3 0.018 3.971 3.960 -0.012 0.000 0.264 17 G C 0.621 175.562 174.900 0.067 0.000 0.975 17 G CA 0.439 45.583 45.100 0.073 0.000 0.642 17 G HN 1.293 nan 8.290 nan 0.000 0.536 18 G N -0.077 108.765 108.800 0.071 0.000 2.684 18 G HA2 0.598 4.551 3.960 -0.012 0.000 0.255 18 G HA3 0.598 4.551 3.960 -0.012 0.000 0.255 18 G C 0.780 175.720 174.900 0.067 0.000 1.219 18 G CA 0.371 45.509 45.100 0.064 0.000 0.901 18 G HN 1.298 nan 8.290 nan 0.000 0.548 19 G N -1.715 107.120 108.800 0.059 0.000 2.395 19 G HA2 0.450 4.403 3.960 -0.012 0.000 0.283 19 G HA3 0.450 4.403 3.960 -0.012 0.000 0.283 19 G C -0.642 174.298 174.900 0.066 0.000 1.178 19 G CA -0.314 44.820 45.100 0.058 0.000 0.837 19 G HN 0.585 nan 8.290 nan 0.000 0.518 20 V N 2.926 122.880 119.914 0.066 0.000 2.370 20 V HA 0.255 4.368 4.120 -0.012 0.000 0.279 20 V C 0.086 176.217 176.094 0.061 0.000 1.029 20 V CA -0.479 61.863 62.300 0.070 0.000 0.870 20 V CB 1.212 33.072 31.823 0.062 0.000 0.984 20 V HN 0.747 nan 8.190 nan 0.000 0.451 21 Q N 3.855 123.705 119.800 0.083 0.000 2.314 21 Q HA 0.377 4.709 4.340 -0.012 0.000 0.259 21 Q C -0.371 175.694 176.000 0.108 0.000 0.951 21 Q CA -0.414 55.441 55.803 0.087 0.000 0.909 21 Q CB 2.044 30.843 28.738 0.103 0.000 1.236 21 Q HN 0.675 nan 8.270 nan 0.000 0.444 22 E N 1.996 122.220 120.200 0.041 0.000 2.392 22 E HA 0.049 4.392 4.350 -0.012 0.000 0.264 22 E C -0.085 176.551 176.600 0.059 0.000 1.024 22 E CA 0.171 56.546 56.400 -0.043 0.000 0.903 22 E CB 0.432 30.085 29.700 -0.078 0.000 0.963 22 E HN 0.582 nan 8.360 nan 0.000 0.432 23 F N 0.622 120.578 119.950 0.011 0.000 2.871 23 F HA 0.374 4.894 4.527 -0.011 0.000 0.344 23 F C -0.569 175.236 175.800 0.009 0.000 1.078 23 F CA -0.691 57.322 58.000 0.021 0.000 1.149 23 F CB 0.609 39.636 39.000 0.046 0.000 1.087 23 F HN 0.228 nan 8.300 nan 0.000 0.557 24 L N 1.889 122.906 121.223 -0.343 0.000 2.505 24 L HA 0.604 4.937 4.340 -0.012 0.000 0.266 24 L C -2.090 174.630 176.870 -0.249 0.000 0.954 24 L CA -0.536 54.170 54.840 -0.224 0.000 0.852 24 L CB 1.900 43.830 42.059 -0.215 0.000 1.282 24 L HN 0.122 nan 8.230 nan 0.000 0.403 25 D N 4.559 124.852 120.400 -0.177 0.000 2.471 25 D HA 0.338 4.970 4.640 -0.012 0.000 0.245 25 D C -0.023 176.176 176.300 -0.168 0.000 1.116 25 D CA -0.139 53.773 54.000 -0.146 0.000 0.853 25 D CB 1.258 42.013 40.800 -0.076 0.000 1.123 25 D HN 0.675 nan 8.370 nan 0.000 0.540 26 L N 3.093 124.178 121.223 -0.229 0.000 2.628 26 L HA 0.390 4.722 4.340 -0.012 0.000 0.229 26 L C 1.366 178.224 176.870 -0.019 0.000 1.137 26 L CA 0.221 54.876 54.840 -0.307 0.000 0.909 26 L CB -0.422 41.408 42.059 -0.381 0.000 1.137 26 L HN 0.709 nan 8.230 nan 0.000 0.470 27 G N 0.369 109.150 108.800 -0.033 0.000 2.660 27 G HA2 -0.192 3.761 3.960 -0.012 0.000 0.215 27 G HA3 -0.192 3.761 3.960 -0.012 0.000 0.215 27 G C -0.571 174.254 174.900 -0.125 0.000 1.345 27 G CA -0.961 44.127 45.100 -0.019 0.000 0.877 27 G HN 0.083 nan 8.290 nan 0.000 0.549 28 R N 0.847 121.269 120.500 -0.130 0.000 2.442 28 R HA 0.410 4.742 4.340 -0.012 0.000 0.291 28 R C 0.275 176.439 176.300 -0.228 0.000 1.069 28 R CA 0.180 56.154 56.100 -0.210 0.000 1.022 28 R CB 0.714 30.925 30.300 -0.148 0.000 0.976 28 R HN 0.634 nan 8.270 nan 0.000 0.443 29 Q N 2.766 122.334 119.800 -0.386 0.000 2.421 29 Q HA 0.511 4.843 4.340 -0.012 0.000 0.280 29 Q C -2.359 173.556 176.000 -0.141 0.000 1.085 29 Q CA -1.889 53.751 55.803 -0.273 0.000 0.807 29 Q CB 2.955 31.477 28.738 -0.359 0.000 1.405 29 Q HN 0.327 nan 8.270 nan 0.000 0.419 30 P HA 0.324 nan 4.420 nan 0.000 0.281 30 P C -0.287 177.178 177.300 0.276 0.000 1.281 30 P CA -0.593 62.587 63.100 0.134 0.000 0.811 30 P CB 0.989 32.706 31.700 0.029 0.000 1.154 31 L N 0.889 122.272 121.223 0.267 0.000 2.453 31 L HA 0.018 4.351 4.340 -0.012 0.000 0.272 31 L C 2.051 178.945 176.870 0.040 0.000 1.182 31 L CA 0.118 55.060 54.840 0.170 0.000 0.858 31 L CB 0.132 42.247 42.059 0.093 0.000 1.120 31 L HN 0.489 nan 8.230 nan 0.000 0.474 32 S N -0.128 115.595 115.700 0.039 0.000 2.461 32 S HA -0.078 4.384 4.470 -0.012 0.000 0.228 32 S C 0.873 175.376 174.600 -0.163 0.000 1.005 32 S CA 0.551 58.701 58.200 -0.083 0.000 0.942 32 S CB 0.068 63.220 63.200 -0.079 0.000 0.776 32 S HN 0.698 nan 8.310 nan 0.000 0.514 33 D N 0.987 121.364 120.400 -0.039 0.000 2.501 33 D HA 0.214 4.846 4.640 -0.012 0.000 0.226 33 D C -0.124 176.228 176.300 0.086 0.000 1.198 33 D CA -0.076 53.973 54.000 0.082 0.000 0.830 33 D CB 0.282 41.169 40.800 0.146 0.000 1.014 33 D HN 0.351 nan 8.370 nan 0.000 0.496 34 R N 0.879 121.312 120.500 -0.111 0.000 2.198 34 R HA 0.264 4.597 4.340 -0.012 0.000 0.339 34 R C -1.059 175.076 176.300 -0.275 0.000 1.020 34 R CA -0.322 55.757 56.100 -0.034 0.000 0.864 34 R CB 0.065 30.376 30.300 0.018 0.000 1.105 34 R HN -0.229 nan 8.270 nan 0.000 0.463 35 F N 4.310 124.293 119.950 0.054 0.000 2.347 35 F HA 0.442 4.964 4.527 -0.008 0.000 0.366 35 F C 0.576 176.399 175.800 0.037 0.000 1.107 35 F CA -0.720 57.303 58.000 0.038 0.000 1.058 35 F CB 1.240 40.251 39.000 0.019 0.000 1.236 35 F HN 0.276 nan 8.300 nan 0.000 0.456 36 R N 1.753 122.329 120.500 0.127 0.000 2.459 36 R HA 0.356 4.688 4.340 -0.012 0.000 0.281 36 R C -0.048 176.295 176.300 0.071 0.000 1.050 36 R CA -1.041 55.104 56.100 0.074 0.000 1.055 36 R CB 0.866 31.178 30.300 0.020 0.000 1.045 36 R HN 0.314 nan 8.270 nan 0.000 0.495 37 K N 2.688 123.117 120.400 0.048 0.000 2.414 37 K HA 0.028 4.341 4.320 -0.012 0.000 0.272 37 K C -1.701 174.902 176.600 0.005 0.000 0.993 37 K CA -1.427 54.878 56.287 0.031 0.000 0.964 37 K CB 0.378 32.892 32.500 0.024 0.000 0.925 37 K HN 0.247 nan 8.250 nan 0.000 0.487 38 P HA -0.177 nan 4.420 nan 0.000 0.217 38 P C -0.268 177.013 177.300 -0.033 0.000 1.148 38 P CA 1.439 64.529 63.100 -0.017 0.000 0.828 38 P CB 0.110 31.808 31.700 -0.003 0.000 0.783 39 D N -2.203 118.185 120.400 -0.020 0.000 2.349 39 D HA -0.027 4.606 4.640 -0.012 0.000 0.215 39 D C 0.424 176.709 176.300 -0.025 0.000 1.016 39 D CA -0.035 53.952 54.000 -0.021 0.000 0.870 39 D CB -0.572 40.223 40.800 -0.009 0.000 0.917 39 D HN 0.166 nan 8.370 nan 0.000 0.524 40 E N 0.401 120.584 120.200 -0.029 0.000 2.398 40 E HA 0.083 4.425 4.350 -0.012 0.000 0.263 40 E C -0.199 176.376 176.600 -0.041 0.000 1.046 40 E CA -0.807 55.577 56.400 -0.026 0.000 0.908 40 E CB 0.909 30.598 29.700 -0.018 0.000 0.963 40 E HN 0.116 nan 8.360 nan 0.000 0.431 41 L N 2.992 124.200 121.223 -0.025 0.000 2.593 41 L HA -0.122 4.211 4.340 -0.012 0.000 0.287 41 L C 0.345 177.191 176.870 -0.040 0.000 1.243 41 L CA 0.709 55.533 54.840 -0.026 0.000 0.890 41 L CB 0.118 42.172 42.059 -0.008 0.000 1.134 41 L HN 0.419 nan 8.230 nan 0.000 0.502 42 D N 3.984 124.351 120.400 -0.054 0.000 2.600 42 D HA 0.029 4.661 4.640 -0.012 0.000 0.226 42 D C -0.718 175.589 176.300 0.012 0.000 1.119 42 D CA 0.076 54.045 54.000 -0.052 0.000 1.051 42 D CB -0.430 40.334 40.800 -0.059 0.000 1.106 42 D HN 0.542 nan 8.370 nan 0.000 0.491 43 D N 1.864 122.277 120.400 0.022 0.000 2.629 43 D HA 0.265 4.897 4.640 -0.012 0.000 0.250 43 D C -0.712 175.627 176.300 0.064 0.000 1.126 43 D CA -0.395 53.629 54.000 0.041 0.000 0.852 43 D CB 1.349 42.169 40.800 0.033 0.000 1.335 43 D HN 0.194 nan 8.370 nan 0.000 0.518 44 E N 1.798 122.046 120.200 0.079 0.000 2.312 44 E HA 0.249 4.591 4.350 -0.012 0.000 0.267 44 E C -0.758 175.922 176.600 0.134 0.000 0.894 44 E CA -1.096 55.372 56.400 0.114 0.000 0.773 44 E CB 2.311 32.080 29.700 0.115 0.000 1.241 44 E HN 0.392 nan 8.360 nan 0.000 0.432 45 F N 2.550 122.527 119.950 0.044 0.000 2.578 45 F HA 0.053 4.574 4.527 -0.010 0.000 0.376 45 F C 0.255 176.108 175.800 0.090 0.000 1.085 45 F CA 0.517 58.553 58.000 0.061 0.000 1.260 45 F CB 0.462 39.497 39.000 0.058 0.000 1.095 45 F HN 0.321 nan 8.300 nan 0.000 0.573 46 T N 4.014 118.283 114.554 -0.474 0.000 2.916 46 T HA 0.698 5.041 4.350 -0.012 0.000 0.292 46 T C -1.062 173.349 174.700 -0.481 0.000 1.064 46 T CA -0.578 61.341 62.100 -0.301 0.000 1.011 46 T CB 1.984 70.735 68.868 -0.196 0.000 1.152 46 T HN 0.769 nan 8.240 nan 0.000 0.510 47 Y N -1.121 119.023 120.300 -0.260 0.000 2.670 47 Y HA 0.735 5.282 4.550 -0.005 0.000 0.334 47 Y C -0.704 175.157 175.900 -0.064 0.000 1.185 47 Y CA -1.645 56.364 58.100 -0.152 0.000 1.053 47 Y CB 1.415 39.899 38.460 0.041 0.000 1.298 47 Y HN 0.903 nan 8.280 nan 0.000 0.459 48 R N 2.450 122.866 120.500 -0.141 0.000 2.229 48 R HA 0.532 4.864 4.340 -0.012 0.000 0.328 48 R C -1.772 174.435 176.300 -0.156 0.000 1.009 48 R CA -0.748 55.228 56.100 -0.206 0.000 0.864 48 R CB 0.935 31.193 30.300 -0.070 0.000 1.085 48 R HN 0.812 nan 8.270 nan 0.000 0.453 49 L N 4.745 125.796 121.223 -0.286 0.000 2.257 49 L HA 0.603 4.936 4.340 -0.012 0.000 0.290 49 L C -1.202 175.612 176.870 -0.093 0.000 1.044 49 L CA 0.166 54.963 54.840 -0.072 0.000 0.810 49 L CB 1.124 43.118 42.059 -0.109 0.000 1.193 49 L HN 0.826 nan 8.230 nan 0.000 0.425 50 A N 4.349 127.119 122.820 -0.085 0.000 2.587 50 A HA 0.881 5.194 4.320 -0.012 0.000 0.293 50 A C -1.647 175.794 177.584 -0.238 0.000 1.087 50 A CA -0.591 51.346 52.037 -0.167 0.000 0.692 50 A CB 1.855 20.773 19.000 -0.136 0.000 1.291 50 A HN 0.433 nan 8.150 nan 0.000 0.407 51 V N 0.218 119.894 119.914 -0.397 0.000 2.735 51 V HA 0.883 4.995 4.120 -0.012 0.000 0.310 51 V C 0.533 176.157 176.094 -0.782 0.000 1.061 51 V CA 0.123 62.098 62.300 -0.540 0.000 0.913 51 V CB 1.726 33.198 31.823 -0.585 0.000 1.005 51 V HN 1.560 nan 8.190 nan 0.000 0.428 52 G N 2.332 110.879 108.800 -0.422 0.000 2.766 52 G HA2 0.745 4.698 3.960 -0.012 0.000 0.288 52 G HA3 0.745 4.698 3.960 -0.012 0.000 0.288 52 G C -1.644 173.370 174.900 0.190 0.000 1.408 52 G CA -0.869 44.158 45.100 -0.121 0.000 0.852 52 G HN 0.642 nan 8.290 nan 0.000 0.487 53 R N -0.688 119.975 120.500 0.273 0.000 2.561 53 R HA 0.480 4.812 4.340 -0.012 0.000 0.297 53 R C -0.687 175.697 176.300 0.140 0.000 0.969 53 R CA -0.545 55.689 56.100 0.224 0.000 0.879 53 R CB 1.609 32.030 30.300 0.201 0.000 1.178 53 R HN 0.668 nan 8.270 nan 0.000 0.445 54 C N 3.628 123.002 119.300 0.122 0.000 2.644 54 C HA 0.161 4.614 4.460 -0.012 0.000 0.417 54 C C 1.290 176.330 174.990 0.083 0.000 1.304 54 C CA -0.321 58.759 59.018 0.103 0.000 2.035 54 C CB 0.089 27.896 27.740 0.112 0.000 2.673 54 C HN 0.838 nan 8.230 nan 0.000 0.602 55 D N 2.068 122.510 120.400 0.071 0.000 2.269 55 D HA -0.032 4.601 4.640 -0.012 0.000 0.208 55 D C 1.958 178.288 176.300 0.050 0.000 0.963 55 D CA 1.218 55.251 54.000 0.056 0.000 0.864 55 D CB 0.248 41.078 40.800 0.049 0.000 0.936 55 D HN 0.687 nan 8.370 nan 0.000 0.505 56 S N -0.600 115.132 115.700 0.054 0.000 2.468 56 S HA -0.027 4.436 4.470 -0.012 0.000 0.226 56 S C 2.012 176.640 174.600 0.047 0.000 1.051 56 S CA 0.436 58.664 58.200 0.047 0.000 0.943 56 S CB 0.472 63.700 63.200 0.047 0.000 0.810 56 S HN 0.547 nan 8.310 nan 0.000 0.509 57 C N 0.839 120.173 119.300 0.057 0.000 3.336 57 C HA 0.522 4.974 4.460 -0.012 0.000 0.291 57 C C 0.621 175.648 174.990 0.061 0.000 1.363 57 C CA -0.362 58.689 59.018 0.055 0.000 1.737 57 C CB -0.739 27.035 27.740 0.057 0.000 2.274 57 C HN 0.529 nan 8.230 nan 0.000 0.663 58 E N -0.931 119.309 120.200 0.068 0.000 3.628 58 E HA -0.270 4.073 4.350 -0.012 0.000 0.309 58 E C 0.096 176.751 176.600 0.091 0.000 0.839 58 E CA 0.839 57.280 56.400 0.068 0.000 1.123 58 E CB -1.365 28.365 29.700 0.050 0.000 1.568 58 E HN 0.707 nan 8.360 nan 0.000 0.440 59 M N 1.678 121.347 119.600 0.115 0.000 2.227 59 M HA 0.128 4.601 4.480 -0.012 0.000 0.349 59 M C -0.521 175.887 176.300 0.180 0.000 1.443 59 M CA 0.179 55.574 55.300 0.159 0.000 1.110 59 M CB 0.891 33.598 32.600 0.178 0.000 1.773 59 M HN -0.054 nan 8.290 nan 0.000 0.463 60 V N 7.522 127.540 119.914 0.173 0.000 2.498 60 V HA 0.474 4.586 4.120 -0.012 0.000 0.279 60 V C -0.031 176.113 176.094 0.083 0.000 1.048 60 V CA -0.212 62.184 62.300 0.160 0.000 0.967 60 V CB 0.898 32.811 31.823 0.151 0.000 0.988 60 V HN 0.911 nan 8.190 nan 0.000 0.473 61 Q N 4.496 124.249 119.800 -0.078 0.000 2.522 61 Q HA 0.582 4.915 4.340 -0.012 0.000 0.285 61 Q C -1.642 173.982 176.000 -0.627 0.000 0.982 61 Q CA -1.058 54.462 55.803 -0.471 0.000 0.805 61 Q CB 1.874 30.353 28.738 -0.432 0.000 1.457 61 Q HN 0.455 nan 8.270 nan 0.000 0.394 62 L N 1.045 121.609 121.223 -1.098 0.000 2.472 62 L HA 0.241 4.574 4.340 -0.012 0.000 0.260 62 L C 1.351 177.973 176.870 -0.414 0.000 1.209 62 L CA 0.369 54.810 54.840 -0.664 0.000 0.817 62 L CB 0.587 42.303 42.059 -0.572 0.000 1.106 62 L HN 1.058 nan 8.230 nan 0.000 0.479 63 T N -3.487 110.968 114.554 -0.165 0.000 3.040 63 T HA 0.102 4.445 4.350 -0.012 0.000 0.250 63 T C 0.315 175.052 174.700 0.063 0.000 1.058 63 T CA -0.179 61.897 62.100 -0.040 0.000 0.988 63 T CB 0.138 68.975 68.868 -0.052 0.000 0.993 63 T HN 0.593 nan 8.240 nan 0.000 0.519 64 E N 0.998 121.265 120.200 0.111 0.000 2.246 64 E HA 0.305 4.648 4.350 -0.012 0.000 0.266 64 E C -1.331 175.386 176.600 0.195 0.000 0.880 64 E CA -0.559 55.938 56.400 0.162 0.000 0.762 64 E CB 1.523 31.344 29.700 0.201 0.000 1.180 64 E HN 0.357 nan 8.360 nan 0.000 0.416 65 E N 2.353 122.646 120.200 0.155 0.000 2.289 65 E HA 0.211 4.553 4.350 -0.012 0.000 0.278 65 E C -0.584 175.992 176.600 -0.039 0.000 1.032 65 E CA -0.588 55.838 56.400 0.043 0.000 0.854 65 E CB 1.783 31.427 29.700 -0.094 0.000 1.046 65 E HN 0.232 nan 8.360 nan 0.000 0.409 66 V N 5.087 124.907 119.914 -0.158 0.000 2.583 66 V HA 0.146 4.258 4.120 -0.012 0.000 0.287 66 V C -1.990 173.993 176.094 -0.186 0.000 1.051 66 V CA -1.711 60.464 62.300 -0.208 0.000 1.010 66 V CB 0.666 32.254 31.823 -0.392 0.000 0.988 66 V HN 0.615 nan 8.190 nan 0.000 0.478 67 P HA 0.142 nan 4.420 nan 0.000 0.268 67 P C 0.794 177.995 177.300 -0.164 0.000 1.204 67 P CA -0.318 62.685 63.100 -0.161 0.000 0.768 67 P CB 0.400 32.011 31.700 -0.148 0.000 0.842 68 R N 2.494 122.921 120.500 -0.122 0.000 2.105 68 R HA -0.172 4.160 4.340 -0.012 0.000 0.239 68 R C 0.568 176.910 176.300 0.070 0.000 1.135 68 R CA 1.638 57.727 56.100 -0.019 0.000 0.967 68 R CB -0.771 29.427 30.300 -0.169 0.000 0.861 68 R HN 0.337 nan 8.270 nan 0.000 0.442 69 D N 0.601 121.023 120.400 0.036 0.000 2.312 69 D HA -0.038 4.595 4.640 -0.012 0.000 0.211 69 D C 1.643 178.022 176.300 0.132 0.000 0.964 69 D CA 0.655 54.760 54.000 0.174 0.000 0.877 69 D CB 0.148 41.019 40.800 0.119 0.000 0.924 69 D HN 0.198 nan 8.370 nan 0.000 0.515 70 L N -0.159 121.037 121.223 -0.045 0.000 2.313 70 L HA 0.057 4.390 4.340 -0.012 0.000 0.214 70 L C 2.291 179.143 176.870 -0.030 0.000 1.119 70 L CA 0.920 55.701 54.840 -0.099 0.000 0.809 70 L CB -0.111 41.702 42.059 -0.409 0.000 0.933 70 L HN -0.027 nan 8.230 nan 0.000 0.449 71 M N -2.450 116.997 119.600 -0.255 0.000 2.552 71 M HA 0.122 4.594 4.480 -0.012 0.000 0.264 71 M C -0.488 175.340 176.300 -0.786 0.000 1.159 71 M CA 0.585 55.522 55.300 -0.604 0.000 1.176 71 M CB 0.473 32.365 32.600 -1.180 0.000 1.327 71 M HN -0.112 nan 8.290 nan 0.000 0.481 72 F N 0.889 120.778 119.950 -0.102 0.000 2.460 72 F HA 0.464 4.985 4.527 -0.010 0.000 0.341 72 F C -0.059 175.700 175.800 -0.068 0.000 1.130 72 F CA -1.202 56.649 58.000 -0.249 0.000 0.962 72 F CB 0.514 39.468 39.000 -0.076 0.000 1.171 72 F HN 0.194 nan 8.300 nan 0.000 0.436 73 H N -0.774 118.424 119.070 0.213 0.000 2.849 73 H HA 0.362 4.910 4.556 -0.014 0.000 0.271 73 H C 0.278 175.695 175.328 0.149 0.000 1.461 73 H CA -1.075 55.062 56.048 0.149 0.000 1.146 73 H CB 0.155 29.995 29.762 0.130 0.000 1.834 73 H HN 0.117 nan 8.280 nan 0.000 0.555 74 E N -0.150 120.285 120.200 0.392 0.000 2.130 74 E HA -0.103 4.239 4.350 -0.012 0.000 0.196 74 E C 1.626 178.404 176.600 0.297 0.000 0.998 74 E CA 2.577 59.129 56.400 0.253 0.000 0.806 74 E CB -0.069 29.724 29.700 0.156 0.000 0.738 74 E HN 0.485 nan 8.360 nan 0.000 0.459 75 V N -2.273 117.926 119.914 0.475 0.000 3.271 75 V HA 0.207 4.319 4.120 -0.012 0.000 0.327 75 V C 0.243 176.570 176.094 0.389 0.000 1.389 75 V CA -0.715 61.804 62.300 0.365 0.000 1.156 75 V CB -1.305 30.678 31.823 0.267 0.000 1.103 75 V HN 0.157 nan 8.190 nan 0.000 0.453 76 Y N 3.952 124.343 120.300 0.152 0.000 2.881 76 Y HA 0.150 4.692 4.550 -0.013 0.000 0.335 76 Y C -0.960 175.036 175.900 0.159 0.000 1.263 76 Y CA -0.513 57.624 58.100 0.061 0.000 1.572 76 Y CB 1.125 39.595 38.460 0.017 0.000 1.237 76 Y HN 0.255 nan 8.280 nan 0.000 0.568 77 P HA -0.029 nan 4.420 nan 0.000 0.275 77 P C -0.898 176.411 177.300 0.014 0.000 1.310 77 P CA 0.266 63.353 63.100 -0.022 0.000 0.904 77 P CB 0.113 31.819 31.700 0.010 0.000 1.381 78 Y N 2.746 122.768 120.300 -0.463 0.000 2.359 78 Y HA 0.194 4.737 4.550 -0.012 0.000 0.334 78 Y C 0.163 176.057 175.900 -0.009 0.000 1.058 78 Y CA -0.657 57.354 58.100 -0.149 0.000 1.244 78 Y CB 0.003 38.377 38.460 -0.144 0.000 1.187 78 Y HN 0.017 nan 8.280 nan 0.000 0.510 79 H N 5.066 123.819 119.070 -0.530 0.000 2.638 79 H HA 0.161 4.710 4.556 -0.013 0.000 0.303 79 H C 0.868 175.824 175.328 -0.620 0.000 1.034 79 H CA -0.304 55.501 56.048 -0.405 0.000 1.225 79 H CB 1.525 31.162 29.762 -0.208 0.000 1.394 79 H HN 0.793 nan 8.280 nan 0.000 0.477 80 S N 2.039 117.493 115.700 -0.411 0.000 2.387 80 S HA -0.162 4.300 4.470 -0.012 0.000 0.230 80 S C 1.944 176.521 174.600 -0.039 0.000 1.035 80 S CA 1.245 59.324 58.200 -0.202 0.000 1.014 80 S CB 0.041 63.254 63.200 0.021 0.000 0.836 80 S HN 0.519 nan 8.310 nan 0.000 0.466 81 S N 0.709 116.398 115.700 -0.019 0.000 2.607 81 S HA 0.090 4.553 4.470 -0.012 0.000 0.224 81 S C 1.811 176.411 174.600 -0.000 0.000 0.969 81 S CA 0.400 58.618 58.200 0.030 0.000 0.927 81 S CB -0.229 62.993 63.200 0.037 0.000 0.772 81 S HN 0.649 nan 8.310 nan 0.000 0.533 82 G N 0.941 109.709 108.800 -0.053 0.000 2.625 82 G HA2 -0.037 3.916 3.960 -0.012 0.000 0.214 82 G HA3 -0.037 3.916 3.960 -0.012 0.000 0.214 82 G C 0.429 175.282 174.900 -0.080 0.000 1.132 82 G CA 0.260 45.316 45.100 -0.075 0.000 0.782 82 G HN 0.480 nan 8.290 nan 0.000 0.538 83 S N -0.395 115.277 115.700 -0.046 0.000 2.449 83 S HA 0.423 4.885 4.470 -0.012 0.000 0.310 83 S C 1.581 176.192 174.600 0.019 0.000 1.096 83 S CA 0.234 58.401 58.200 -0.056 0.000 1.095 83 S CB 1.557 64.741 63.200 -0.027 0.000 1.007 83 S HN 0.290 nan 8.310 nan 0.000 0.474 84 S N 4.425 120.128 115.700 0.006 0.000 2.383 84 S HA -0.081 4.381 4.470 -0.012 0.000 0.227 84 S C 1.731 176.352 174.600 0.035 0.000 1.026 84 S CA 1.234 59.449 58.200 0.025 0.000 0.981 84 S CB -0.721 62.487 63.200 0.012 0.000 0.818 84 S HN 0.566 nan 8.310 nan 0.000 0.472 85 V N 2.128 122.058 119.914 0.026 0.000 2.332 85 V HA -0.144 3.969 4.120 -0.012 0.000 0.248 85 V C 2.706 178.815 176.094 0.026 0.000 1.055 85 V CA 1.928 64.236 62.300 0.013 0.000 1.038 85 V CB -0.716 31.102 31.823 -0.008 0.000 0.651 85 V HN 0.472 nan 8.190 nan 0.000 0.450 86 M N -0.818 118.820 119.600 0.064 0.000 2.254 86 M HA -0.033 4.439 4.480 -0.012 0.000 0.265 86 M C 2.246 178.683 176.300 0.228 0.000 1.066 86 M CA 1.322 56.681 55.300 0.098 0.000 1.123 86 M CB -1.245 31.509 32.600 0.256 0.000 1.388 86 M HN 0.290 nan 8.290 nan 0.000 0.425 87 R N 0.038 120.658 120.500 0.199 0.000 2.091 87 R HA -0.176 4.157 4.340 -0.012 0.000 0.238 87 R C 2.171 178.560 176.300 0.149 0.000 1.136 87 R CA 1.200 57.418 56.100 0.197 0.000 0.959 87 R CB -0.268 30.101 30.300 0.115 0.000 0.856 87 R HN 0.274 nan 8.270 nan 0.000 0.437 88 E N -0.001 120.251 120.200 0.087 0.000 2.072 88 E HA -0.175 4.168 4.350 -0.012 0.000 0.191 88 E C 1.754 178.365 176.600 0.019 0.000 0.985 88 E CA 1.293 57.719 56.400 0.043 0.000 0.801 88 E CB -0.292 29.420 29.700 0.020 0.000 0.750 88 E HN 0.403 nan 8.360 nan 0.000 0.452 89 H N -0.976 118.026 119.070 -0.113 0.000 2.319 89 H HA -0.139 4.410 4.556 -0.012 0.000 0.299 89 H C 1.704 176.888 175.328 -0.239 0.000 1.092 89 H CA 2.202 58.105 56.048 -0.242 0.000 1.302 89 H CB -0.271 29.245 29.762 -0.410 0.000 1.373 89 H HN 0.102 nan 8.280 nan 0.000 0.497 90 F N -0.043 119.940 119.950 0.054 0.000 2.270 90 F HA 0.171 4.690 4.527 -0.013 0.000 0.295 90 F C 2.718 178.469 175.800 -0.082 0.000 1.087 90 F CA 0.818 58.806 58.000 -0.021 0.000 1.365 90 F CB -0.890 38.179 39.000 0.116 0.000 1.056 90 F HN 0.333 nan 8.300 nan 0.000 0.506 91 A N -0.034 122.863 122.820 0.128 0.000 1.940 91 A HA -0.259 4.054 4.320 -0.012 0.000 0.219 91 A C 2.287 179.846 177.584 -0.042 0.000 1.176 91 A CA 1.946 54.005 52.037 0.036 0.000 0.631 91 A CB -0.846 18.174 19.000 0.033 0.000 0.814 91 A HN 0.437 nan 8.150 nan 0.000 0.446 92 M N -0.689 118.853 119.600 -0.096 0.000 2.132 92 M HA -0.047 4.426 4.480 -0.012 0.000 0.263 92 M C 2.025 178.191 176.300 -0.223 0.000 1.065 92 M CA 1.481 56.693 55.300 -0.148 0.000 1.122 92 M CB -0.142 32.357 32.600 -0.168 0.000 1.365 92 M HN 0.433 nan 8.290 nan 0.000 0.411 93 L N 0.764 121.802 121.223 -0.308 0.000 2.012 93 L HA -0.172 4.160 4.340 -0.012 0.000 0.210 93 L C 2.419 179.076 176.870 -0.355 0.000 1.073 93 L CA 2.369 56.953 54.840 -0.426 0.000 0.748 93 L CB -1.335 40.464 42.059 -0.434 0.000 0.891 93 L HN 0.451 nan 8.230 nan 0.000 0.431 94 A N 0.211 122.944 122.820 -0.145 0.000 1.908 94 A HA -0.245 4.067 4.320 -0.012 0.000 0.218 94 A C 2.280 179.851 177.584 -0.021 0.000 1.181 94 A CA 1.703 53.729 52.037 -0.019 0.000 0.627 94 A CB -0.570 18.432 19.000 0.003 0.000 0.818 94 A HN 0.512 nan 8.150 nan 0.000 0.445 95 R N -0.519 119.943 120.500 -0.064 0.000 2.096 95 R HA -0.132 4.200 4.340 -0.012 0.000 0.235 95 R C 1.588 177.850 176.300 -0.063 0.000 1.127 95 R CA 1.467 57.538 56.100 -0.048 0.000 0.968 95 R CB -0.430 29.836 30.300 -0.057 0.000 0.861 95 R HN 0.485 nan 8.270 nan 0.000 0.440 96 D N 0.090 120.402 120.400 -0.147 0.000 2.117 96 D HA -0.135 4.498 4.640 -0.012 0.000 0.197 96 D C 1.666 177.895 176.300 -0.119 0.000 0.987 96 D CA 1.127 55.015 54.000 -0.186 0.000 0.829 96 D CB -0.201 40.409 40.800 -0.317 0.000 0.961 96 D HN 0.055 nan 8.370 nan 0.000 0.460 97 F N 0.695 120.591 119.950 -0.090 0.000 2.171 97 F HA -0.034 4.485 4.527 -0.013 0.000 0.300 97 F C 2.352 178.126 175.800 -0.043 0.000 1.090 97 F CA 0.434 58.391 58.000 -0.072 0.000 1.293 97 F CB -0.740 38.200 39.000 -0.101 0.000 1.013 97 F HN -0.042 nan 8.300 nan 0.000 0.486 98 L N -0.926 120.383 121.223 0.145 0.000 2.141 98 L HA -0.153 4.179 4.340 -0.012 0.000 0.209 98 L C 2.460 179.365 176.870 0.057 0.000 1.094 98 L CA 1.137 56.026 54.840 0.083 0.000 0.763 98 L CB -0.703 41.385 42.059 0.048 0.000 0.908 98 L HN 0.100 nan 8.230 nan 0.000 0.437 99 A N -1.086 121.757 122.820 0.038 0.000 2.132 99 A HA -0.036 4.277 4.320 -0.012 0.000 0.213 99 A C 2.075 179.677 177.584 0.031 0.000 1.154 99 A CA 1.400 53.449 52.037 0.020 0.000 0.753 99 A CB -0.369 18.627 19.000 -0.006 0.000 0.826 99 A HN 0.486 nan 8.150 nan 0.000 0.469 100 T N -4.155 110.433 114.554 0.057 0.000 3.397 100 T HA 0.122 4.465 4.350 -0.012 0.000 0.233 100 T C 1.284 176.035 174.700 0.086 0.000 0.969 100 T CA 0.535 62.673 62.100 0.063 0.000 1.316 100 T CB -0.181 68.723 68.868 0.060 0.000 1.175 100 T HN 0.105 nan 8.240 nan 0.000 0.381 101 E N 1.206 121.488 120.200 0.136 0.000 2.442 101 E HA 0.274 4.617 4.350 -0.012 0.000 0.195 101 E C 1.107 177.745 176.600 0.062 0.000 1.030 101 E CA 0.248 56.709 56.400 0.102 0.000 0.869 101 E CB 0.267 30.041 29.700 0.123 0.000 0.857 101 E HN 0.542 nan 8.360 nan 0.000 0.505 102 L N 1.288 122.554 121.223 0.071 0.000 3.141 102 L HA 0.133 4.466 4.340 -0.012 0.000 0.267 102 L C 1.352 178.255 176.870 0.055 0.000 1.281 102 L CA 0.072 54.945 54.840 0.055 0.000 1.037 102 L CB 0.233 42.326 42.059 0.056 0.000 1.407 102 L HN -0.011 nan 8.230 nan 0.000 0.566 103 T N -3.985 110.599 114.554 0.050 0.000 3.129 103 T HA 0.112 4.455 4.350 -0.012 0.000 0.251 103 T C 1.224 175.946 174.700 0.038 0.000 1.117 103 T CA 0.232 62.357 62.100 0.041 0.000 1.034 103 T CB 0.079 68.968 68.868 0.036 0.000 0.968 103 T HN 0.256 nan 8.240 nan 0.000 0.526 104 G N 2.557 111.382 108.800 0.042 0.000 2.661 104 G HA2 0.318 4.271 3.960 -0.012 0.000 0.272 104 G HA3 0.318 4.271 3.960 -0.012 0.000 0.272 104 G C -0.894 174.027 174.900 0.036 0.000 1.296 104 G CA -0.666 44.457 45.100 0.038 0.000 0.998 104 G HN 0.215 nan 8.290 nan 0.000 0.553 105 P HA 0.048 nan 4.420 nan 0.000 0.220 105 P C 0.233 177.550 177.300 0.028 0.000 1.152 105 P CA 1.264 64.379 63.100 0.026 0.000 0.812 105 P CB 0.498 32.210 31.700 0.020 0.000 0.792 106 D N -0.372 120.049 120.400 0.035 0.000 2.846 106 D HA 0.191 4.824 4.640 -0.012 0.000 0.279 106 D C -2.555 173.785 176.300 0.067 0.000 1.222 106 D CA -1.834 52.188 54.000 0.037 0.000 0.769 106 D CB 0.568 41.376 40.800 0.014 0.000 1.299 106 D HN 0.035 nan 8.370 nan 0.000 0.537 107 P HA 0.364 nan 4.420 nan 0.000 0.276 107 P C -0.814 176.621 177.300 0.226 0.000 1.252 107 P CA -0.523 62.652 63.100 0.125 0.000 0.802 107 P CB 1.052 32.807 31.700 0.092 0.000 1.035 108 F N 1.138 121.101 119.950 0.021 0.000 2.588 108 F HA 0.577 5.097 4.527 -0.012 0.000 0.314 108 F C -1.331 174.483 175.800 0.023 0.000 1.134 108 F CA -1.154 56.864 58.000 0.030 0.000 0.961 108 F CB 1.503 40.520 39.000 0.028 0.000 1.239 108 F HN 0.188 nan 8.300 nan 0.000 0.448 109 I N 7.349 127.784 120.570 -0.225 0.000 2.465 109 I HA 0.629 4.791 4.170 -0.012 0.000 0.291 109 I C -1.749 174.102 176.117 -0.444 0.000 1.014 109 I CA -0.737 60.365 61.300 -0.330 0.000 1.093 109 I CB 1.770 39.658 38.000 -0.187 0.000 1.267 109 I HN 0.385 nan 8.210 nan 0.000 0.431 110 V N 6.952 126.625 119.914 -0.402 0.000 2.459 110 V HA 0.398 4.511 4.120 -0.012 0.000 0.295 110 V C -0.282 175.794 176.094 -0.031 0.000 1.029 110 V CA -0.523 61.656 62.300 -0.201 0.000 0.874 110 V CB 1.667 33.395 31.823 -0.159 0.000 0.985 110 V HN 0.743 nan 8.190 nan 0.000 0.438 111 E N 4.667 124.914 120.200 0.079 0.000 2.158 111 E HA 0.499 4.842 4.350 -0.012 0.000 0.271 111 E C -1.050 175.611 176.600 0.101 0.000 0.911 111 E CA -0.680 55.782 56.400 0.103 0.000 0.767 111 E CB 1.328 31.110 29.700 0.137 0.000 1.120 111 E HN 0.646 nan 8.360 nan 0.000 0.405 112 I N 4.137 124.677 120.570 -0.050 0.000 2.337 112 I HA 0.299 4.462 4.170 -0.012 0.000 0.291 112 I C 0.869 176.931 176.117 -0.092 0.000 1.046 112 I CA 0.135 61.368 61.300 -0.113 0.000 1.324 112 I CB 0.960 38.726 38.000 -0.390 0.000 1.409 112 I HN 0.916 nan 8.210 nan 0.000 0.494 113 G N 4.469 113.243 108.800 -0.044 0.000 2.255 113 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.239 113 G HA3 -0.240 3.713 3.960 -0.012 0.000 0.239 113 G C 0.703 175.562 174.900 -0.069 0.000 1.083 113 G CA -0.014 45.019 45.100 -0.111 0.000 0.826 113 G HN 0.965 nan 8.290 nan 0.000 0.493 114 C N -1.087 118.201 119.300 -0.020 0.000 2.437 114 C HA 0.175 4.628 4.460 -0.012 0.000 0.283 114 C C 1.738 176.703 174.990 -0.042 0.000 1.424 114 C CA 0.653 59.657 59.018 -0.024 0.000 1.782 114 C CB -1.346 26.402 27.740 0.014 0.000 1.833 114 C HN 1.191 nan 8.230 nan 0.000 0.532 115 N N 2.065 120.748 118.700 -0.028 0.000 1.191 115 N HA -0.286 4.447 4.740 -0.012 0.000 0.120 115 N C 0.043 175.533 175.510 -0.034 0.000 0.826 115 N CA 2.404 55.447 53.050 -0.012 0.000 0.876 115 N CB -1.431 37.075 38.487 0.031 0.000 1.050 115 N HN 0.698 nan 8.380 nan 0.000 0.603 116 D N 0.381 120.751 120.400 -0.050 0.000 2.371 116 D HA 0.229 4.862 4.640 -0.012 0.000 0.234 116 D C 1.239 177.529 176.300 -0.016 0.000 1.049 116 D CA 1.446 55.426 54.000 -0.034 0.000 0.907 116 D CB -0.760 40.026 40.800 -0.024 0.000 0.891 116 D HN 1.004 nan 8.370 nan 0.000 0.531 117 G N 0.263 109.046 108.800 -0.029 0.000 2.144 117 G HA2 -0.322 3.631 3.960 -0.012 0.000 0.218 117 G HA3 -0.322 3.631 3.960 -0.012 0.000 0.218 117 G C 0.755 175.634 174.900 -0.034 0.000 0.988 117 G CA 0.115 45.200 45.100 -0.026 0.000 0.659 117 G HN 0.446 nan 8.290 nan 0.000 0.522 118 I N -0.459 120.083 120.570 -0.047 0.000 2.194 118 I HA -0.190 3.973 4.170 -0.012 0.000 0.246 118 I C 2.482 178.598 176.117 -0.002 0.000 1.093 118 I CA 2.428 63.721 61.300 -0.012 0.000 1.355 118 I CB -0.011 37.991 38.000 0.003 0.000 1.046 118 I HN 0.423 nan 8.210 nan 0.000 0.413 119 M N 0.055 119.590 119.600 -0.109 0.000 2.412 119 M HA 0.005 4.478 4.480 -0.012 0.000 0.263 119 M C 2.102 178.381 176.300 -0.035 0.000 1.122 119 M CA 1.510 56.789 55.300 -0.035 0.000 1.179 119 M CB -0.467 32.077 32.600 -0.093 0.000 1.335 119 M HN 0.209 nan 8.290 nan 0.000 0.465 120 L N 0.803 121.989 121.223 -0.063 0.000 2.362 120 L HA -0.174 4.159 4.340 -0.012 0.000 0.219 120 L C 2.411 179.183 176.870 -0.162 0.000 1.134 120 L CA 0.991 55.760 54.840 -0.119 0.000 0.807 120 L CB -0.633 41.358 42.059 -0.114 0.000 0.927 120 L HN 0.396 nan 8.230 nan 0.000 0.447 121 R N -0.666 119.781 120.500 -0.089 0.000 2.105 121 R HA -0.151 4.182 4.340 -0.012 0.000 0.239 121 R C 1.847 178.105 176.300 -0.071 0.000 1.135 121 R CA 1.954 58.010 56.100 -0.074 0.000 0.967 121 R CB -1.237 29.047 30.300 -0.025 0.000 0.861 121 R HN 0.041 nan 8.270 nan 0.000 0.442 122 T N 1.166 115.691 114.554 -0.049 0.000 2.904 122 T HA 0.083 4.425 4.350 -0.012 0.000 0.267 122 T C 1.736 176.407 174.700 -0.049 0.000 1.059 122 T CA 0.929 63.010 62.100 -0.031 0.000 1.137 122 T CB -0.022 68.840 68.868 -0.009 0.000 0.879 122 T HN 0.094 nan 8.240 nan 0.000 0.467 123 I N 1.498 122.015 120.570 -0.089 0.000 2.252 123 I HA -0.087 4.076 4.170 -0.012 0.000 0.245 123 I C 2.636 178.679 176.117 -0.124 0.000 1.102 123 I CA 1.180 62.424 61.300 -0.094 0.000 1.385 123 I CB -1.238 36.685 38.000 -0.128 0.000 1.064 123 I HN 0.249 nan 8.210 nan 0.000 0.414 124 Q N 1.570 121.216 119.800 -0.255 0.000 2.096 124 Q HA -0.224 4.108 4.340 -0.012 0.000 0.204 124 Q C 1.857 177.840 176.000 -0.028 0.000 0.982 124 Q CA 1.675 57.380 55.803 -0.163 0.000 0.850 124 Q CB -0.018 28.604 28.738 -0.193 0.000 0.901 124 Q HN 0.572 nan 8.270 nan 0.000 0.422 125 E N -0.508 119.671 120.200 -0.035 0.000 2.347 125 E HA -0.061 4.282 4.350 -0.012 0.000 0.196 125 E C 1.351 177.953 176.600 0.005 0.000 1.008 125 E CA 0.615 57.011 56.400 -0.006 0.000 0.852 125 E CB 0.045 29.741 29.700 -0.007 0.000 0.783 125 E HN 0.359 nan 8.360 nan 0.000 0.505 126 A N 0.346 123.169 122.820 0.005 0.000 2.251 126 A HA 0.306 4.619 4.320 -0.012 0.000 0.209 126 A C 1.651 179.256 177.584 0.035 0.000 1.187 126 A CA 0.596 52.644 52.037 0.018 0.000 0.823 126 A CB -0.205 18.807 19.000 0.019 0.000 0.846 126 A HN 0.284 nan 8.150 nan 0.000 0.486 127 G N -1.171 107.657 108.800 0.046 0.000 2.143 127 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.248 127 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.248 127 G C 0.127 175.082 174.900 0.092 0.000 0.991 127 G CA 0.248 45.387 45.100 0.065 0.000 0.689 127 G HN 0.756 nan 8.290 nan 0.000 0.522 128 V N 1.040 121.023 119.914 0.116 0.000 2.509 128 V HA 0.394 4.507 4.120 -0.012 0.000 0.284 128 V C 1.326 177.581 176.094 0.268 0.000 1.047 128 V CA -0.771 61.619 62.300 0.150 0.000 0.952 128 V CB 1.398 33.290 31.823 0.115 0.000 0.988 128 V HN 0.395 nan 8.190 nan 0.000 0.469 129 R N 4.966 125.601 120.500 0.224 0.000 2.522 129 R HA 0.271 4.604 4.340 -0.012 0.000 0.284 129 R C -0.136 176.436 176.300 0.455 0.000 1.032 129 R CA 0.083 56.322 56.100 0.231 0.000 1.049 129 R CB 0.192 30.555 30.300 0.104 0.000 0.956 129 R HN 0.964 nan 8.270 nan 0.000 0.422 130 H N 0.891 120.165 119.070 0.340 0.000 2.990 130 H HA 0.544 5.092 4.556 -0.013 0.000 0.336 130 H C -1.827 173.674 175.328 0.288 0.000 1.306 130 H CA -1.077 55.130 56.048 0.265 0.000 1.118 130 H CB 1.408 31.228 29.762 0.096 0.000 1.856 130 H HN 0.365 nan 8.280 nan 0.000 0.538 131 L N 1.028 122.366 121.223 0.191 0.000 2.543 131 L HA 0.606 4.939 4.340 -0.012 0.000 0.265 131 L C -0.633 176.309 176.870 0.120 0.000 0.945 131 L CA 0.053 54.960 54.840 0.112 0.000 0.869 131 L CB 2.145 44.294 42.059 0.149 0.000 1.294 131 L HN 1.053 nan 8.230 nan 0.000 0.405 132 G N 3.291 112.148 108.800 0.095 0.000 2.348 132 G HA2 0.516 4.469 3.960 -0.012 0.000 0.312 132 G HA3 0.516 4.469 3.960 -0.012 0.000 0.312 132 G C -1.215 173.680 174.900 -0.008 0.000 1.126 132 G CA -0.285 44.869 45.100 0.091 0.000 0.865 132 G HN 0.415 nan 8.290 nan 0.000 0.474 133 F N 0.936 120.908 119.950 0.037 0.000 2.404 133 F HA 0.466 4.986 4.527 -0.013 0.000 0.354 133 F C 0.409 176.181 175.800 -0.047 0.000 1.122 133 F CA -0.501 57.514 58.000 0.026 0.000 1.080 133 F CB 2.335 41.404 39.000 0.116 0.000 1.131 133 F HN 0.337 nan 8.300 nan 0.000 0.471 134 E N 6.289 126.510 120.200 0.035 0.000 2.432 134 E HA 0.281 4.624 4.350 -0.012 0.000 0.272 134 E C -2.359 174.147 176.600 -0.157 0.000 0.937 134 E CA -2.433 53.929 56.400 -0.065 0.000 0.812 134 E CB 1.530 31.199 29.700 -0.052 0.000 1.377 134 E HN 0.119 nan 8.360 nan 0.000 0.399 135 P HA 0.029 nan 4.420 nan 0.000 0.237 135 P C -0.242 176.880 177.300 -0.297 0.000 1.178 135 P CA 0.060 62.846 63.100 -0.522 0.000 0.766 135 P CB 0.461 31.322 31.700 -1.397 0.000 0.876 136 S N 0.529 116.125 115.700 -0.174 0.000 2.415 136 S HA 0.170 4.633 4.470 -0.012 0.000 0.313 136 S C 1.453 176.059 174.600 0.010 0.000 1.067 136 S CA -0.313 57.867 58.200 -0.032 0.000 1.099 136 S CB 0.633 63.846 63.200 0.022 0.000 0.991 136 S HN 0.187 nan 8.310 nan 0.000 0.491 137 S N 3.223 118.942 115.700 0.031 0.000 2.423 137 S HA -0.067 4.395 4.470 -0.012 0.000 0.231 137 S C 1.966 176.590 174.600 0.040 0.000 1.014 137 S CA 0.954 59.168 58.200 0.022 0.000 0.965 137 S CB -0.547 62.670 63.200 0.029 0.000 0.785 137 S HN 0.707 nan 8.310 nan 0.000 0.495 138 G N 1.864 110.709 108.800 0.075 0.000 2.404 138 G HA2 -0.115 3.838 3.960 -0.012 0.000 0.215 138 G HA3 -0.115 3.838 3.960 -0.012 0.000 0.215 138 G C 1.629 176.553 174.900 0.039 0.000 1.174 138 G CA 1.216 46.362 45.100 0.077 0.000 0.780 138 G HN 0.869 nan 8.290 nan 0.000 0.537 139 V N -0.908 119.003 119.914 -0.004 0.000 2.548 139 V HA 0.169 4.282 4.120 -0.012 0.000 0.249 139 V C 2.966 179.042 176.094 -0.030 0.000 1.055 139 V CA 1.596 63.848 62.300 -0.081 0.000 1.065 139 V CB -1.025 30.711 31.823 -0.145 0.000 0.681 139 V HN 0.392 nan 8.190 nan 0.000 0.462 140 A N 1.117 123.928 122.820 -0.014 0.000 1.927 140 A HA -0.126 4.186 4.320 -0.012 0.000 0.220 140 A C 2.500 180.082 177.584 -0.003 0.000 1.185 140 A CA 2.924 54.952 52.037 -0.016 0.000 0.639 140 A CB -1.151 17.832 19.000 -0.028 0.000 0.820 140 A HN 1.022 nan 8.150 nan 0.000 0.451 141 A N -0.687 122.138 122.820 0.008 0.000 1.930 141 A HA -0.094 4.219 4.320 -0.012 0.000 0.217 141 A C 2.015 179.613 177.584 0.023 0.000 1.175 141 A CA 1.697 53.744 52.037 0.017 0.000 0.627 141 A CB -0.314 18.702 19.000 0.027 0.000 0.815 141 A HN 0.356 nan 8.150 nan 0.000 0.443 142 K N 0.359 120.776 120.400 0.028 0.000 2.113 142 K HA -0.130 4.183 4.320 -0.012 0.000 0.208 142 K C 2.117 178.731 176.600 0.023 0.000 1.047 142 K CA 1.549 57.857 56.287 0.036 0.000 0.928 142 K CB -0.942 31.589 32.500 0.051 0.000 0.716 142 K HN 0.485 nan 8.250 nan 0.000 0.446 143 A N 1.253 124.081 122.820 0.012 0.000 1.929 143 A HA -0.086 4.226 4.320 -0.012 0.000 0.216 143 A C 2.201 179.799 177.584 0.023 0.000 1.176 143 A CA 0.896 52.940 52.037 0.012 0.000 0.628 143 A CB -0.270 18.733 19.000 0.006 0.000 0.816 143 A HN 0.211 nan 8.150 nan 0.000 0.444 144 R N -0.178 120.334 120.500 0.021 0.000 2.120 144 R HA -0.113 4.219 4.340 -0.012 0.000 0.234 144 R C 1.783 178.099 176.300 0.026 0.000 1.123 144 R CA 1.433 57.547 56.100 0.025 0.000 0.975 144 R CB -0.250 30.058 30.300 0.014 0.000 0.866 144 R HN 0.659 nan 8.270 nan 0.000 0.446 145 E N 0.621 120.835 120.200 0.023 0.000 2.268 145 E HA -0.140 4.202 4.350 -0.012 0.000 0.195 145 E C 1.226 177.840 176.600 0.023 0.000 0.995 145 E CA 0.860 57.273 56.400 0.023 0.000 0.836 145 E CB 0.143 29.857 29.700 0.024 0.000 0.763 145 E HN 0.283 nan 8.360 nan 0.000 0.491 146 K N -0.429 119.985 120.400 0.024 0.000 2.525 146 K HA 0.049 4.362 4.320 -0.012 0.000 0.192 146 K C 1.050 177.666 176.600 0.028 0.000 1.029 146 K CA 0.485 56.784 56.287 0.021 0.000 1.029 146 K CB 0.378 32.887 32.500 0.014 0.000 0.814 146 K HN 0.209 nan 8.250 nan 0.000 0.503 147 G N 1.681 110.505 108.800 0.039 0.000 2.159 147 G HA2 -0.268 3.684 3.960 -0.012 0.000 0.256 147 G HA3 -0.268 3.684 3.960 -0.012 0.000 0.256 147 G C 0.126 175.091 174.900 0.108 0.000 0.977 147 G CA -0.224 44.910 45.100 0.057 0.000 0.652 147 G HN 0.249 nan 8.290 nan 0.000 0.531 148 I N 0.462 121.097 120.570 0.108 0.000 2.474 148 I HA 0.312 4.475 4.170 -0.012 0.000 0.287 148 I C 1.114 177.360 176.117 0.215 0.000 1.048 148 I CA -0.687 60.746 61.300 0.222 0.000 1.383 148 I CB 0.994 39.050 38.000 0.092 0.000 1.412 148 I HN 0.102 nan 8.210 nan 0.000 0.531 149 R N 5.197 125.866 120.500 0.281 0.000 2.267 149 R HA 0.499 4.832 4.340 -0.012 0.000 0.319 149 R C -1.386 174.926 176.300 0.021 0.000 1.067 149 R CA -0.173 55.938 56.100 0.017 0.000 0.936 149 R CB 0.569 30.749 30.300 -0.201 0.000 1.006 149 R HN 0.487 nan 8.270 nan 0.000 0.452 150 V N 5.258 125.154 119.914 -0.029 0.000 2.789 150 V HA 0.476 4.589 4.120 -0.012 0.000 0.311 150 V C -0.324 175.683 176.094 -0.145 0.000 1.073 150 V CA -0.983 61.273 62.300 -0.072 0.000 0.921 150 V CB 2.148 33.950 31.823 -0.034 0.000 1.009 150 V HN 0.779 nan 8.190 nan 0.000 0.426 151 R N 1.567 121.908 120.500 -0.265 0.000 2.393 151 R HA 0.488 4.820 4.340 -0.012 0.000 0.310 151 R C -0.487 175.694 176.300 -0.199 0.000 0.968 151 R CA -0.576 55.356 56.100 -0.279 0.000 0.867 151 R CB 1.480 31.474 30.300 -0.510 0.000 1.124 151 R HN 0.674 nan 8.270 nan 0.000 0.450 152 T N 2.969 117.447 114.554 -0.126 0.000 3.781 152 T HA 0.135 4.477 4.350 -0.012 0.000 0.286 152 T C -0.494 174.139 174.700 -0.112 0.000 1.277 152 T CA 0.110 62.145 62.100 -0.108 0.000 1.136 152 T CB -0.424 68.399 68.868 -0.075 0.000 1.202 152 T HN 0.370 nan 8.240 nan 0.000 0.884 153 D N 0.679 121.022 120.400 -0.095 0.000 2.736 153 D HA 0.283 4.915 4.640 -0.012 0.000 0.223 153 D C -0.588 175.737 176.300 0.040 0.000 1.231 153 D CA -0.622 53.379 54.000 0.002 0.000 0.818 153 D CB 1.561 42.459 40.800 0.163 0.000 1.587 153 D HN 0.161 nan 8.370 nan 0.000 0.463 154 F N 1.152 121.216 119.950 0.191 0.000 2.484 154 F HA 0.201 4.720 4.527 -0.013 0.000 0.360 154 F C 0.901 176.804 175.800 0.171 0.000 1.101 154 F CA -0.365 57.744 58.000 0.182 0.000 1.251 154 F CB 0.307 39.389 39.000 0.138 0.000 1.132 154 F HN 0.168 nan 8.300 nan 0.000 0.570 155 F N 4.638 124.602 119.950 0.024 0.000 2.456 155 F HA 0.351 4.871 4.527 -0.013 0.000 0.358 155 F C 0.136 175.884 175.800 -0.087 0.000 1.095 155 F CA -0.200 57.537 58.000 -0.438 0.000 1.216 155 F CB 0.054 38.640 39.000 -0.689 0.000 1.125 155 F HN 0.680 nan 8.300 nan 0.000 0.549 156 E N 3.929 123.869 120.200 -0.434 0.000 2.435 156 E HA 0.182 4.524 4.350 -0.012 0.000 0.277 156 E C -0.226 176.156 176.600 -0.363 0.000 1.106 156 E CA -1.020 55.304 56.400 -0.128 0.000 0.868 156 E CB 0.910 30.608 29.700 -0.002 0.000 1.454 156 E HN 0.279 nan 8.360 nan 0.000 0.452 157 K N 0.471 120.768 120.400 -0.172 0.000 2.034 157 K HA -0.204 4.109 4.320 -0.012 0.000 0.214 157 K C 1.885 178.368 176.600 -0.195 0.000 1.051 157 K CA 2.451 58.636 56.287 -0.170 0.000 0.931 157 K CB -0.758 31.696 32.500 -0.077 0.000 0.715 157 K HN 0.595 nan 8.250 nan 0.000 0.446 158 A N 0.354 123.088 122.820 -0.144 0.000 1.930 158 A HA -0.135 4.177 4.320 -0.012 0.000 0.217 158 A C 2.174 179.695 177.584 -0.106 0.000 1.175 158 A CA 2.519 54.495 52.037 -0.101 0.000 0.627 158 A CB -0.860 18.101 19.000 -0.066 0.000 0.815 158 A HN 0.637 nan 8.150 nan 0.000 0.443 159 T N -2.625 111.838 114.554 -0.150 0.000 2.942 159 T HA 0.245 4.588 4.350 -0.012 0.000 0.265 159 T C 1.946 176.575 174.700 -0.118 0.000 1.062 159 T CA 1.210 63.280 62.100 -0.050 0.000 1.139 159 T CB -0.399 68.530 68.868 0.102 0.000 0.883 159 T HN 0.482 nan 8.240 nan 0.000 0.468 160 A N 2.380 124.911 122.820 -0.482 0.000 1.902 160 A HA -0.119 4.194 4.320 -0.012 0.000 0.217 160 A C 2.187 179.698 177.584 -0.122 0.000 1.181 160 A CA 1.710 53.486 52.037 -0.435 0.000 0.623 160 A CB -0.862 17.705 19.000 -0.721 0.000 0.818 160 A HN 0.428 nan 8.150 nan 0.000 0.443 161 D N -0.280 120.052 120.400 -0.114 0.000 2.123 161 D HA -0.162 4.470 4.640 -0.012 0.000 0.196 161 D C 1.584 177.881 176.300 -0.005 0.000 0.992 161 D CA 1.746 55.721 54.000 -0.043 0.000 0.833 161 D CB -0.394 40.379 40.800 -0.045 0.000 0.954 161 D HN 0.560 nan 8.370 nan 0.000 0.455 162 D N -0.287 120.113 120.400 0.001 0.000 2.117 162 D HA -0.102 4.531 4.640 -0.012 0.000 0.198 162 D C 2.000 178.331 176.300 0.053 0.000 0.982 162 D CA 0.534 54.548 54.000 0.022 0.000 0.828 162 D CB 0.177 40.993 40.800 0.027 0.000 0.967 162 D HN -0.049 nan 8.370 nan 0.000 0.464 163 V N 0.201 120.178 119.914 0.107 0.000 2.515 163 V HA -0.140 3.972 4.120 -0.012 0.000 0.250 163 V C 2.432 178.612 176.094 0.144 0.000 1.058 163 V CA 1.419 63.817 62.300 0.163 0.000 1.064 163 V CB -0.491 31.523 31.823 0.320 0.000 0.675 163 V HN 0.134 nan 8.190 nan 0.000 0.461 164 R N 0.971 121.540 120.500 0.114 0.000 2.092 164 R HA -0.121 4.212 4.340 -0.012 0.000 0.231 164 R C 2.318 178.648 176.300 0.050 0.000 1.119 164 R CA 1.725 57.884 56.100 0.099 0.000 0.970 164 R CB -0.664 29.679 30.300 0.071 0.000 0.864 164 R HN 0.442 nan 8.270 nan 0.000 0.440 165 R N -0.508 120.011 120.500 0.031 0.000 2.081 165 R HA -0.098 4.235 4.340 -0.012 0.000 0.235 165 R C 1.589 177.886 176.300 -0.005 0.000 1.131 165 R CA 2.119 58.225 56.100 0.009 0.000 0.960 165 R CB -0.252 30.051 30.300 0.004 0.000 0.856 165 R HN 0.534 nan 8.270 nan 0.000 0.436 166 T N -3.126 111.423 114.554 -0.008 0.000 3.040 166 T HA 0.116 4.459 4.350 -0.012 0.000 0.252 166 T C 1.174 175.830 174.700 -0.074 0.000 1.064 166 T CA 0.355 62.434 62.100 -0.035 0.000 1.110 166 T CB 0.301 69.149 68.868 -0.033 0.000 0.921 166 T HN 0.341 nan 8.240 nan 0.000 0.480 167 E N 0.760 120.913 120.200 -0.077 0.000 2.539 167 E HA 0.440 4.782 4.350 -0.012 0.000 0.215 167 E C 1.131 177.601 176.600 -0.218 0.000 0.965 167 E CA -0.026 56.238 56.400 -0.227 0.000 1.019 167 E CB 0.943 30.432 29.700 -0.352 0.000 1.059 167 E HN 0.626 nan 8.360 nan 0.000 0.496 168 G N 3.096 111.868 108.800 -0.046 0.000 2.760 168 G HA2 -0.188 3.764 3.960 -0.012 0.000 0.246 168 G HA3 -0.188 3.764 3.960 -0.012 0.000 0.246 168 G C -2.852 172.136 174.900 0.146 0.000 1.359 168 G CA -0.800 44.309 45.100 0.014 0.000 0.861 168 G HN -0.041 nan 8.290 nan 0.000 0.541 169 P HA 0.503 nan 4.420 nan 0.000 0.275 169 P C -0.110 177.380 177.300 0.317 0.000 1.227 169 P CA 0.638 63.854 63.100 0.194 0.000 0.781 169 P CB 1.174 32.946 31.700 0.120 0.000 0.906 170 A N 3.151 126.120 122.820 0.249 0.000 2.301 170 A HA 0.261 4.574 4.320 -0.012 0.000 0.298 170 A C 1.027 178.643 177.584 0.053 0.000 1.185 170 A CA -0.563 51.542 52.037 0.113 0.000 0.830 170 A CB -0.339 18.564 19.000 -0.162 0.000 1.112 170 A HN 0.501 nan 8.150 nan 0.000 0.508 171 N N 0.414 119.138 118.700 0.040 0.000 2.331 171 N HA 0.069 4.801 4.740 -0.012 0.000 0.180 171 N C -0.276 175.203 175.510 -0.051 0.000 1.019 171 N CA 1.103 54.162 53.050 0.015 0.000 0.881 171 N CB 0.153 38.656 38.487 0.026 0.000 0.972 171 N HN 0.384 nan 8.380 nan 0.000 0.435 172 V N 0.900 120.731 119.914 -0.139 0.000 2.733 172 V HA 0.388 4.501 4.120 -0.012 0.000 0.306 172 V C -0.986 174.995 176.094 -0.189 0.000 1.084 172 V CA -0.752 61.415 62.300 -0.221 0.000 0.905 172 V CB 2.471 33.974 31.823 -0.533 0.000 1.010 172 V HN -0.010 nan 8.190 nan 0.000 0.424 173 I N 4.617 125.146 120.570 -0.068 0.000 2.406 173 I HA 0.511 4.673 4.170 -0.012 0.000 0.290 173 I C -1.334 174.890 176.117 0.179 0.000 0.999 173 I CA -0.729 60.554 61.300 -0.028 0.000 1.124 173 I CB 1.711 39.625 38.000 -0.142 0.000 1.289 173 I HN 0.647 nan 8.210 nan 0.000 0.441 174 Y N 5.928 126.216 120.300 -0.020 0.000 2.462 174 Y HA 0.804 5.346 4.550 -0.012 0.000 0.346 174 Y C -0.992 174.949 175.900 0.068 0.000 0.976 174 Y CA -0.957 57.178 58.100 0.058 0.000 1.044 174 Y CB 1.978 40.467 38.460 0.048 0.000 1.230 174 Y HN 0.578 nan 8.280 nan 0.000 0.455 175 A N 3.860 126.325 122.820 -0.591 0.000 2.408 175 A HA 0.874 5.187 4.320 -0.012 0.000 0.295 175 A C -1.706 175.514 177.584 -0.606 0.000 1.040 175 A CA -0.194 51.563 52.037 -0.465 0.000 0.707 175 A CB 0.638 19.520 19.000 -0.198 0.000 1.235 175 A HN 1.240 nan 8.150 nan 0.000 0.418 176 A N 2.900 125.475 122.820 -0.407 0.000 2.331 176 A HA 0.682 4.994 4.320 -0.012 0.000 0.320 176 A C 0.316 177.898 177.584 -0.003 0.000 1.138 176 A CA -0.643 51.348 52.037 -0.076 0.000 0.790 176 A CB 0.167 19.374 19.000 0.345 0.000 1.206 176 A HN 1.255 nan 8.150 nan 0.000 0.470 177 N N 1.735 120.456 118.700 0.035 0.000 2.716 177 N HA -0.163 4.570 4.740 -0.012 0.000 0.250 177 N C 0.420 175.719 175.510 -0.353 0.000 1.033 177 N CA 1.782 54.804 53.050 -0.048 0.000 0.727 177 N CB -1.057 37.420 38.487 -0.017 0.000 0.950 177 N HN 0.749 nan 8.380 nan 0.000 0.541 178 T N -1.151 113.234 114.554 -0.282 0.000 3.434 178 T HA 0.107 4.450 4.350 -0.012 0.000 0.279 178 T C 1.607 176.205 174.700 -0.171 0.000 0.955 178 T CA 0.044 61.883 62.100 -0.437 0.000 1.048 178 T CB 0.069 68.739 68.868 -0.331 0.000 1.186 178 T HN 0.088 nan 8.240 nan 0.000 0.485 179 L N 2.782 123.959 121.223 -0.076 0.000 2.042 179 L HA -0.082 4.250 4.340 -0.012 0.000 0.210 179 L C 2.663 179.655 176.870 0.204 0.000 1.076 179 L CA 2.008 56.833 54.840 -0.024 0.000 0.749 179 L CB -0.639 41.248 42.059 -0.287 0.000 0.893 179 L HN 0.677 nan 8.230 nan 0.000 0.432 180 C N -1.899 117.553 119.300 0.253 0.000 2.430 180 C HA -0.091 4.362 4.460 -0.012 0.000 0.288 180 C C 2.268 177.361 174.990 0.171 0.000 1.448 180 C CA 0.373 59.428 59.018 0.061 0.000 1.784 180 C CB -2.044 25.548 27.740 -0.247 0.000 1.776 180 C HN 0.598 nan 8.230 nan 0.000 0.547 181 H N 0.405 119.478 119.070 0.004 0.000 2.548 181 H HA 0.422 4.972 4.556 -0.011 0.000 0.265 181 H C 0.531 175.855 175.328 -0.006 0.000 0.969 181 H CA 0.190 56.271 56.048 0.055 0.000 1.155 181 H CB -0.149 29.644 29.762 0.052 0.000 1.394 181 H HN 0.514 nan 8.280 nan 0.000 0.570 182 I N 1.835 122.420 120.570 0.027 0.000 2.388 182 I HA 0.152 4.315 4.170 -0.012 0.000 0.281 182 I C -1.739 174.191 176.117 -0.312 0.000 1.046 182 I CA -1.850 59.271 61.300 -0.299 0.000 1.187 182 I CB 2.375 40.095 38.000 -0.467 0.000 1.351 182 I HN -0.085 nan 8.210 nan 0.000 0.472 183 P HA -0.146 nan 4.420 nan 0.000 0.221 183 P C 0.395 177.580 177.300 -0.191 0.000 1.150 183 P CA 1.065 63.722 63.100 -0.739 0.000 0.800 183 P CB -0.139 30.780 31.700 -1.302 0.000 0.787 184 Y N -2.450 117.785 120.300 -0.109 0.000 3.007 184 Y HA 0.327 4.869 4.550 -0.013 0.000 0.390 184 Y C 1.521 177.436 175.900 0.025 0.000 1.065 184 Y CA -0.881 57.193 58.100 -0.044 0.000 1.845 184 Y CB -1.414 36.992 38.460 -0.089 0.000 1.828 184 Y HN -0.289 nan 8.280 nan 0.000 0.458 185 V N 0.924 120.851 119.914 0.022 0.000 2.490 185 V HA -0.305 3.808 4.120 -0.012 0.000 0.250 185 V C 2.084 178.186 176.094 0.014 0.000 1.061 185 V CA 2.094 64.386 62.300 -0.014 0.000 1.064 185 V CB -0.113 31.697 31.823 -0.023 0.000 0.670 185 V HN 0.739 nan 8.190 nan 0.000 0.461 186 Q N -0.729 119.109 119.800 0.065 0.000 2.096 186 Q HA -0.208 4.125 4.340 -0.012 0.000 0.204 186 Q C 2.485 178.529 176.000 0.072 0.000 0.982 186 Q CA 1.968 57.810 55.803 0.065 0.000 0.850 186 Q CB -0.358 28.423 28.738 0.071 0.000 0.901 186 Q HN 0.667 nan 8.270 nan 0.000 0.422 187 S N -0.027 115.737 115.700 0.107 0.000 2.356 187 S HA -0.132 4.331 4.470 -0.012 0.000 0.223 187 S C 2.055 176.714 174.600 0.099 0.000 1.032 187 S CA 1.128 59.391 58.200 0.105 0.000 1.005 187 S CB -0.200 63.091 63.200 0.152 0.000 0.867 187 S HN 0.219 nan 8.310 nan 0.000 0.449 188 V N 2.217 122.205 119.914 0.123 0.000 2.282 188 V HA -0.200 3.913 4.120 -0.012 0.000 0.249 188 V C 2.423 178.531 176.094 0.024 0.000 1.057 188 V CA 2.058 64.432 62.300 0.123 0.000 1.032 188 V CB -0.765 31.047 31.823 -0.018 0.000 0.645 188 V HN 0.482 nan 8.190 nan 0.000 0.447 189 L N -0.534 120.672 121.223 -0.028 0.000 2.131 189 L HA -0.183 4.150 4.340 -0.012 0.000 0.210 189 L C 2.561 179.504 176.870 0.121 0.000 1.092 189 L CA 1.544 56.375 54.840 -0.015 0.000 0.759 189 L CB -0.553 41.547 42.059 0.068 0.000 0.903 189 L HN 0.395 nan 8.230 nan 0.000 0.435 190 E N -0.167 120.086 120.200 0.088 0.000 2.106 190 E HA -0.148 4.195 4.350 -0.012 0.000 0.192 190 E C 2.238 178.865 176.600 0.045 0.000 0.984 190 E CA 0.916 57.360 56.400 0.073 0.000 0.806 190 E CB -0.242 29.478 29.700 0.034 0.000 0.750 190 E HN 0.544 nan 8.360 nan 0.000 0.458 191 G N 0.868 109.677 108.800 0.014 0.000 2.418 191 G HA2 -0.239 3.714 3.960 -0.012 0.000 0.217 191 G HA3 -0.239 3.714 3.960 -0.012 0.000 0.217 191 G C 1.729 176.681 174.900 0.087 0.000 1.158 191 G CA 0.690 45.757 45.100 -0.054 0.000 0.771 191 G HN 0.120 nan 8.290 nan 0.000 0.545 192 V N 1.187 121.153 119.914 0.086 0.000 2.343 192 V HA -0.180 3.932 4.120 -0.012 0.000 0.247 192 V C 2.552 178.737 176.094 0.152 0.000 1.051 192 V CA 2.242 64.510 62.300 -0.053 0.000 1.036 192 V CB -0.403 31.076 31.823 -0.574 0.000 0.654 192 V HN 0.351 nan 8.190 nan 0.000 0.451 193 D N 0.295 120.862 120.400 0.279 0.000 2.123 193 D HA -0.163 4.470 4.640 -0.012 0.000 0.196 193 D C 2.146 178.507 176.300 0.102 0.000 0.992 193 D CA 1.702 55.836 54.000 0.223 0.000 0.833 193 D CB -0.155 40.710 40.800 0.108 0.000 0.954 193 D HN 0.386 nan 8.370 nan 0.000 0.455 194 A N -0.348 122.513 122.820 0.068 0.000 1.930 194 A HA -0.078 4.235 4.320 -0.012 0.000 0.217 194 A C 2.101 179.721 177.584 0.060 0.000 1.175 194 A CA 1.270 53.331 52.037 0.039 0.000 0.627 194 A CB -0.435 18.567 19.000 0.005 0.000 0.815 194 A HN 0.369 nan 8.150 nan 0.000 0.443 195 L N -1.780 119.493 121.223 0.083 0.000 2.470 195 L HA 0.415 4.748 4.340 -0.012 0.000 0.219 195 L C 0.428 177.365 176.870 0.112 0.000 1.071 195 L CA 0.279 55.184 54.840 0.109 0.000 0.850 195 L CB -0.121 42.023 42.059 0.142 0.000 1.040 195 L HN 0.279 nan 8.230 nan 0.000 0.475 196 L N 1.085 122.370 121.223 0.103 0.000 2.397 196 L HA 0.562 4.895 4.340 -0.012 0.000 0.271 196 L C 0.639 177.571 176.870 0.103 0.000 1.148 196 L CA 0.047 54.946 54.840 0.099 0.000 0.825 196 L CB 0.680 42.817 42.059 0.129 0.000 1.117 196 L HN 0.215 nan 8.230 nan 0.000 0.456 197 A N 6.056 128.932 122.820 0.094 0.000 2.448 197 A HA 0.345 4.657 4.320 -0.012 0.000 0.239 197 A C -1.682 175.951 177.584 0.081 0.000 1.080 197 A CA -0.594 51.493 52.037 0.084 0.000 0.779 197 A CB -0.581 18.466 19.000 0.078 0.000 1.026 197 A HN 0.805 nan 8.150 nan 0.000 0.499 198 P HA -0.094 nan 4.420 nan 0.000 0.218 198 P C 0.273 177.611 177.300 0.062 0.000 1.149 198 P CA 1.572 64.705 63.100 0.055 0.000 0.817 198 P CB 0.049 31.770 31.700 0.036 0.000 0.785 199 D N -1.410 119.027 120.400 0.060 0.000 2.427 199 D HA 0.149 4.782 4.640 -0.012 0.000 0.224 199 D C 0.880 177.222 176.300 0.069 0.000 1.157 199 D CA -0.380 53.656 54.000 0.061 0.000 0.828 199 D CB -0.661 40.168 40.800 0.048 0.000 0.974 199 D HN -0.040 nan 8.370 nan 0.000 0.498 200 G N -0.142 108.707 108.800 0.083 0.000 2.557 200 G HA2 0.540 4.492 3.960 -0.012 0.000 0.292 200 G HA3 0.540 4.492 3.960 -0.012 0.000 0.292 200 G C -0.216 174.746 174.900 0.103 0.000 1.237 200 G CA -0.414 44.733 45.100 0.079 0.000 0.978 200 G HN 0.295 nan 8.290 nan 0.000 0.498 201 V N -2.710 117.255 119.914 0.085 0.000 2.823 201 V HA 0.764 4.876 4.120 -0.012 0.000 0.312 201 V C -1.229 174.955 176.094 0.151 0.000 1.072 201 V CA -1.261 61.108 62.300 0.116 0.000 0.937 201 V CB 1.798 33.687 31.823 0.109 0.000 1.013 201 V HN 0.603 nan 8.190 nan 0.000 0.430 202 F N 4.255 124.185 119.950 -0.034 0.000 2.375 202 F HA 0.830 5.349 4.527 -0.013 0.000 0.361 202 F C -0.716 175.103 175.800 0.032 0.000 1.117 202 F CA -1.518 56.441 58.000 -0.069 0.000 1.037 202 F CB 1.310 40.178 39.000 -0.221 0.000 1.192 202 F HN 0.444 nan 8.300 nan 0.000 0.452 203 V N 8.256 128.149 119.914 -0.035 0.000 2.540 203 V HA 0.555 4.668 4.120 -0.012 0.000 0.302 203 V C -0.778 175.212 176.094 -0.173 0.000 1.035 203 V CA -0.679 61.577 62.300 -0.074 0.000 0.873 203 V CB 1.452 33.484 31.823 0.348 0.000 0.992 203 V HN 0.578 nan 8.190 nan 0.000 0.428 204 F N 1.768 121.476 119.950 -0.404 0.000 2.601 204 F HA 0.888 5.407 4.527 -0.013 0.000 0.309 204 F C -0.512 175.228 175.800 -0.100 0.000 1.089 204 F CA -1.052 56.712 58.000 -0.393 0.000 0.940 204 F CB 1.817 40.477 39.000 -0.566 0.000 1.273 204 F HN 0.586 nan 8.300 nan 0.000 0.450 205 E N 1.491 121.751 120.200 0.101 0.000 2.272 205 E HA 0.650 4.992 4.350 -0.012 0.000 0.269 205 E C -1.962 174.789 176.600 0.252 0.000 0.877 205 E CA -0.899 55.587 56.400 0.144 0.000 0.755 205 E CB 3.010 32.795 29.700 0.142 0.000 1.192 205 E HN 0.707 nan 8.360 nan 0.000 0.422 206 D N 2.076 122.669 120.400 0.321 0.000 2.615 206 D HA 0.285 4.918 4.640 -0.012 0.000 0.267 206 D C -2.768 173.681 176.300 0.247 0.000 1.236 206 D CA -1.685 52.486 54.000 0.285 0.000 0.839 206 D CB 2.437 43.509 40.800 0.453 0.000 1.380 206 D HN 0.220 nan 8.370 nan 0.000 0.433 207 P HA -0.004 nan 4.420 nan 0.000 0.265 207 P C -1.058 176.399 177.300 0.262 0.000 1.193 207 P CA 0.420 63.617 63.100 0.162 0.000 0.765 207 P CB 0.081 31.821 31.700 0.067 0.000 0.823 208 Y N 3.956 124.329 120.300 0.121 0.000 2.320 208 Y HA 0.174 4.716 4.550 -0.012 0.000 0.334 208 Y C 1.289 177.239 175.900 0.083 0.000 1.055 208 Y CA -0.944 57.234 58.100 0.130 0.000 1.143 208 Y CB 1.013 39.522 38.460 0.081 0.000 1.193 208 Y HN 0.220 nan 8.280 nan 0.000 0.477 209 L N 6.003 127.083 121.223 -0.238 0.000 2.079 209 L HA -0.060 4.273 4.340 -0.012 0.000 0.210 209 L C 2.104 178.588 176.870 -0.643 0.000 1.081 209 L CA 2.595 57.215 54.840 -0.367 0.000 0.752 209 L CB -0.936 40.980 42.059 -0.238 0.000 0.896 209 L HN 0.982 nan 8.230 nan 0.000 0.433 210 G N -1.200 106.779 108.800 -1.369 0.000 2.440 210 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.218 210 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.218 210 G C 1.325 176.001 174.900 -0.373 0.000 1.154 210 G CA 0.928 45.504 45.100 -0.873 0.000 0.767 210 G HN 0.464 nan 8.290 nan 0.000 0.552 211 D N 0.339 120.600 120.400 -0.233 0.000 2.149 211 D HA -0.007 4.626 4.640 -0.012 0.000 0.201 211 D C 2.573 178.872 176.300 -0.002 0.000 0.972 211 D CA 0.330 54.337 54.000 0.011 0.000 0.835 211 D CB 0.072 40.968 40.800 0.160 0.000 0.966 211 D HN 0.350 nan 8.370 nan 0.000 0.476 212 I N 0.728 121.263 120.570 -0.058 0.000 2.226 212 I HA -0.222 3.941 4.170 -0.012 0.000 0.245 212 I C 2.480 178.526 176.117 -0.117 0.000 1.100 212 I CA 0.623 61.906 61.300 -0.028 0.000 1.374 212 I CB -0.050 37.906 38.000 -0.074 0.000 1.057 212 I HN -0.142 nan 8.210 nan 0.000 0.413 213 V N 0.848 120.581 119.914 -0.302 0.000 2.358 213 V HA -0.269 3.844 4.120 -0.012 0.000 0.246 213 V C 2.617 178.708 176.094 -0.006 0.000 1.047 213 V CA 1.968 64.115 62.300 -0.255 0.000 1.035 213 V CB -0.887 30.753 31.823 -0.304 0.000 0.658 213 V HN 0.494 nan 8.190 nan 0.000 0.452 214 A N -0.348 122.454 122.820 -0.030 0.000 1.968 214 A HA -0.140 4.172 4.320 -0.012 0.000 0.217 214 A C 2.129 179.739 177.584 0.043 0.000 1.169 214 A CA 1.475 53.519 52.037 0.011 0.000 0.638 214 A CB -0.221 18.782 19.000 0.004 0.000 0.812 214 A HN 0.568 nan 8.150 nan 0.000 0.446 215 K N -0.852 119.581 120.400 0.055 0.000 2.358 215 K HA 0.148 4.461 4.320 -0.012 0.000 0.197 215 K C -0.190 176.460 176.600 0.084 0.000 1.025 215 K CA 0.536 56.841 56.287 0.030 0.000 1.104 215 K CB 0.352 32.838 32.500 -0.022 0.000 0.855 215 K HN 0.301 nan 8.250 nan 0.000 0.531 216 T N 1.476 116.169 114.554 0.232 0.000 3.852 216 T HA -0.151 4.192 4.350 -0.012 0.000 0.361 216 T C 0.125 175.079 174.700 0.424 0.000 0.759 216 T CA 1.062 63.418 62.100 0.428 0.000 1.899 216 T CB -1.885 67.141 68.868 0.265 0.000 1.822 216 T HN 0.419 nan 8.240 nan 0.000 0.778 217 S N 0.693 116.591 115.700 0.330 0.000 4.087 217 S HA 0.413 4.876 4.470 -0.012 0.000 0.213 217 S C 1.099 175.910 174.600 0.352 0.000 1.415 217 S CA -0.775 57.542 58.200 0.195 0.000 0.893 217 S CB -0.847 62.432 63.200 0.131 0.000 1.529 217 S HN 0.601 nan 8.310 nan 0.000 0.457 218 F N 1.471 121.628 119.950 0.346 0.000 2.546 218 F HA 0.022 4.537 4.527 -0.019 0.000 0.298 218 F C 1.565 177.541 175.800 0.293 0.000 1.120 218 F CA 0.428 58.623 58.000 0.325 0.000 1.456 218 F CB -0.582 38.462 39.000 0.074 0.000 1.088 218 F HN 0.454 nan 8.300 nan 0.000 0.572 219 D N -0.231 119.991 120.400 -0.298 0.000 2.348 219 D HA -0.175 4.457 4.640 -0.012 0.000 0.216 219 D C 1.405 177.872 176.300 0.278 0.000 0.970 219 D CA 0.619 54.580 54.000 -0.065 0.000 0.889 219 D CB -0.760 40.050 40.800 0.017 0.000 0.912 219 D HN 0.388 nan 8.370 nan 0.000 0.524 220 Q N 0.017 120.040 119.800 0.371 0.000 2.508 220 Q HA 0.076 4.408 4.340 -0.012 0.000 0.214 220 Q C 0.492 176.706 176.000 0.358 0.000 0.979 220 Q CA 0.400 56.471 55.803 0.447 0.000 0.911 220 Q CB 0.259 29.244 28.738 0.412 0.000 0.969 220 Q HN 0.514 nan 8.270 nan 0.000 0.504 221 I N 1.399 122.145 120.570 0.294 0.000 2.312 221 I HA 0.242 4.404 4.170 -0.012 0.000 0.290 221 I C -0.500 175.743 176.117 0.210 0.000 1.008 221 I CA -0.869 60.530 61.300 0.165 0.000 1.226 221 I CB 0.417 38.525 38.000 0.181 0.000 1.371 221 I HN -0.044 nan 8.210 nan 0.000 0.468 222 Y N 2.914 123.198 120.300 -0.026 0.000 2.788 222 Y HA 0.296 4.839 4.550 -0.012 0.000 0.335 222 Y C 0.437 176.332 175.900 -0.009 0.000 1.287 222 Y CA -1.299 56.791 58.100 -0.016 0.000 1.068 222 Y CB 0.054 38.458 38.460 -0.094 0.000 1.340 222 Y HN 0.478 nan 8.280 nan 0.000 0.449 223 D N 0.151 120.674 120.400 0.204 0.000 2.133 223 D HA -0.236 4.397 4.640 -0.012 0.000 0.195 223 D C 0.881 177.086 176.300 -0.159 0.000 0.997 223 D CA 2.262 56.231 54.000 -0.051 0.000 0.840 223 D CB -0.365 40.349 40.800 -0.142 0.000 0.947 223 D HN 0.841 nan 8.370 nan 0.000 0.452 224 E N -0.759 119.312 120.200 -0.216 0.000 2.427 224 E HA -0.027 4.315 4.350 -0.012 0.000 0.196 224 E C 0.174 176.462 176.600 -0.520 0.000 1.028 224 E CA 0.226 56.462 56.400 -0.273 0.000 0.864 224 E CB -0.110 29.530 29.700 -0.100 0.000 0.813 224 E HN 0.591 nan 8.360 nan 0.000 0.514 225 H N -0.396 118.206 119.070 -0.781 0.000 2.680 225 H HA 0.087 4.637 4.556 -0.010 0.000 0.260 225 H C 0.102 175.206 175.328 -0.375 0.000 1.328 225 H CA -0.658 55.018 56.048 -0.621 0.000 1.269 225 H CB 0.368 29.733 29.762 -0.661 0.000 1.446 225 H HN 0.104 nan 8.280 nan 0.000 0.527 226 F N 1.910 121.661 119.950 -0.333 0.000 2.206 226 F HA 0.001 4.520 4.527 -0.013 0.000 0.298 226 F C -0.162 175.266 175.800 -0.620 0.000 1.090 226 F CA 0.748 58.455 58.000 -0.488 0.000 1.323 226 F CB 0.374 38.996 39.000 -0.631 0.000 1.028 226 F HN 0.230 nan 8.300 nan 0.000 0.492 227 F N 0.758 120.544 119.950 -0.273 0.000 2.480 227 F HA 0.424 4.945 4.527 -0.011 0.000 0.329 227 F C -0.448 175.024 175.800 -0.546 0.000 1.091 227 F CA -1.073 56.636 58.000 -0.485 0.000 0.972 227 F CB 1.390 39.903 39.000 -0.812 0.000 1.150 227 F HN -0.379 nan 8.300 nan 0.000 0.467 228 L N 4.748 125.880 121.223 -0.152 0.000 2.371 228 L HA 0.353 4.686 4.340 -0.012 0.000 0.262 228 L C -0.845 176.037 176.870 0.019 0.000 1.054 228 L CA -0.565 54.216 54.840 -0.099 0.000 0.924 228 L CB -0.114 41.928 42.059 -0.029 0.000 1.295 228 L HN 0.392 nan 8.230 nan 0.000 0.441 229 F N 1.019 121.065 119.950 0.161 0.000 2.506 229 F HA 0.217 4.738 4.527 -0.010 0.000 0.351 229 F C 1.184 177.146 175.800 0.270 0.000 1.136 229 F CA -0.203 57.878 58.000 0.135 0.000 1.298 229 F CB 0.875 39.912 39.000 0.061 0.000 1.145 229 F HN 0.422 nan 8.300 nan 0.000 0.593 230 S N 0.525 116.493 115.700 0.447 0.000 2.667 230 S HA 0.772 5.234 4.470 -0.012 0.000 0.292 230 S C 0.442 175.297 174.600 0.425 0.000 1.126 230 S CA -0.377 58.125 58.200 0.503 0.000 0.881 230 S CB 1.554 64.915 63.200 0.269 0.000 1.132 230 S HN 0.719 nan 8.310 nan 0.000 0.492 231 A N 1.131 124.221 122.820 0.451 0.000 1.933 231 A HA 0.054 4.367 4.320 -0.012 0.000 0.218 231 A C 2.045 179.724 177.584 0.158 0.000 1.175 231 A CA 2.187 54.410 52.037 0.310 0.000 0.628 231 A CB -1.822 17.284 19.000 0.177 0.000 0.814 231 A HN 0.877 nan 8.150 nan 0.000 0.444 232 T N 0.598 115.239 114.554 0.145 0.000 2.674 232 T HA -0.172 4.171 4.350 -0.012 0.000 0.265 232 T C 2.407 177.146 174.700 0.064 0.000 1.039 232 T CA 2.188 64.340 62.100 0.087 0.000 1.150 232 T CB -0.482 68.432 68.868 0.077 0.000 0.864 232 T HN 0.805 nan 8.240 nan 0.000 0.427 233 S N 1.177 116.923 115.700 0.077 0.000 2.383 233 S HA -0.063 4.399 4.470 -0.012 0.000 0.227 233 S C 2.194 176.779 174.600 -0.024 0.000 1.026 233 S CA 0.900 59.131 58.200 0.052 0.000 0.981 233 S CB -0.903 62.358 63.200 0.102 0.000 0.818 233 S HN 0.281 nan 8.310 nan 0.000 0.472 234 V N 2.346 122.201 119.914 -0.099 0.000 2.343 234 V HA -0.196 3.917 4.120 -0.012 0.000 0.247 234 V C 2.963 178.987 176.094 -0.117 0.000 1.051 234 V CA 2.176 64.314 62.300 -0.269 0.000 1.036 234 V CB -1.022 30.382 31.823 -0.698 0.000 0.654 234 V HN 0.631 nan 8.190 nan 0.000 0.451 235 Q N 0.211 119.991 119.800 -0.034 0.000 2.096 235 Q HA -0.186 4.146 4.340 -0.012 0.000 0.204 235 Q C 2.233 178.239 176.000 0.010 0.000 0.982 235 Q CA 2.164 57.969 55.803 0.004 0.000 0.850 235 Q CB -0.497 28.257 28.738 0.026 0.000 0.901 235 Q HN 0.637 nan 8.270 nan 0.000 0.422 236 G N 0.984 109.790 108.800 0.009 0.000 2.418 236 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.217 236 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.217 236 G C 1.390 176.298 174.900 0.014 0.000 1.158 236 G CA 0.818 45.929 45.100 0.018 0.000 0.771 236 G HN 0.429 nan 8.290 nan 0.000 0.545 237 M N 0.770 120.360 119.600 -0.016 0.000 2.086 237 M HA 0.058 4.531 4.480 -0.012 0.000 0.261 237 M C 2.805 179.120 176.300 0.025 0.000 1.067 237 M CA 1.765 57.048 55.300 -0.028 0.000 1.116 237 M CB -0.132 32.393 32.600 -0.125 0.000 1.348 237 M HN 0.270 nan 8.290 nan 0.000 0.407 238 A N 0.093 122.934 122.820 0.035 0.000 1.865 238 A HA -0.262 4.051 4.320 -0.012 0.000 0.217 238 A C 2.117 179.798 177.584 0.161 0.000 1.191 238 A CA 2.006 54.129 52.037 0.144 0.000 0.623 238 A CB -1.193 17.879 19.000 0.120 0.000 0.826 238 A HN 0.684 nan 8.150 nan 0.000 0.444 239 Q N -0.052 119.802 119.800 0.089 0.000 2.084 239 Q HA -0.155 4.178 4.340 -0.012 0.000 0.202 239 Q C 2.079 178.111 176.000 0.053 0.000 0.978 239 Q CA 1.710 57.551 55.803 0.065 0.000 0.844 239 Q CB -0.219 28.544 28.738 0.042 0.000 0.898 239 Q HN 0.706 nan 8.270 nan 0.000 0.426 240 R N -1.315 119.216 120.500 0.053 0.000 2.316 240 R HA 0.014 4.347 4.340 -0.012 0.000 0.202 240 R C 1.523 177.852 176.300 0.049 0.000 1.029 240 R CA 0.612 56.737 56.100 0.042 0.000 1.018 240 R CB 0.141 30.464 30.300 0.039 0.000 0.888 240 R HN 0.219 nan 8.270 nan 0.000 0.471 241 C N -0.948 118.403 119.300 0.086 0.000 3.125 241 C HA 0.400 4.853 4.460 -0.012 0.000 0.284 241 C C 1.271 176.285 174.990 0.041 0.000 1.386 241 C CA -0.029 59.057 59.018 0.113 0.000 1.763 241 C CB 0.297 28.153 27.740 0.194 0.000 2.377 241 C HN 0.724 nan 8.230 nan 0.000 0.620 242 G N 0.355 109.123 108.800 -0.052 0.000 2.176 242 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.232 242 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.232 242 G C -0.208 174.449 174.900 -0.405 0.000 0.986 242 G CA -0.075 44.861 45.100 -0.274 0.000 0.643 242 G HN 0.388 nan 8.290 nan 0.000 0.522 243 F N -0.105 119.862 119.950 0.029 0.000 2.712 243 F HA 0.837 5.356 4.527 -0.012 0.000 0.367 243 F C 0.398 176.218 175.800 0.033 0.000 1.132 243 F CA -0.796 57.230 58.000 0.044 0.000 1.066 243 F CB 1.602 40.648 39.000 0.077 0.000 1.416 243 F HN 0.050 nan 8.300 nan 0.000 0.515 244 E N 0.768 121.131 120.200 0.271 0.000 2.304 244 E HA 0.369 4.712 4.350 -0.012 0.000 0.277 244 E C -1.940 174.726 176.600 0.109 0.000 0.898 244 E CA -0.963 55.520 56.400 0.138 0.000 0.764 244 E CB 2.107 31.863 29.700 0.093 0.000 1.216 244 E HN 0.520 nan 8.360 nan 0.000 0.419 245 L N 6.048 127.309 121.223 0.064 0.000 2.456 245 L HA 0.132 4.465 4.340 -0.012 0.000 0.277 245 L C 0.397 177.279 176.870 0.020 0.000 1.124 245 L CA 0.591 55.447 54.840 0.027 0.000 0.880 245 L CB 1.075 43.145 42.059 0.019 0.000 1.192 245 L HN 0.576 nan 8.230 nan 0.000 0.463 246 V N 0.416 120.336 119.914 0.009 0.000 3.604 246 V HA 0.515 4.628 4.120 -0.012 0.000 0.277 246 V C 0.164 176.246 176.094 -0.021 0.000 1.399 246 V CA 0.207 62.510 62.300 0.005 0.000 1.034 246 V CB 0.468 32.306 31.823 0.024 0.000 0.824 246 V HN 0.747 nan 8.190 nan 0.000 0.439 247 D N -0.196 120.175 120.400 -0.049 0.000 2.609 247 D HA 0.638 5.271 4.640 -0.012 0.000 0.239 247 D C -1.310 174.908 176.300 -0.138 0.000 1.229 247 D CA 0.289 54.240 54.000 -0.081 0.000 0.808 247 D CB 2.807 43.562 40.800 -0.075 0.000 1.448 247 D HN 0.409 nan 8.370 nan 0.000 0.433 248 V N -0.600 119.208 119.914 -0.177 0.000 3.012 248 V HA 0.801 4.913 4.120 -0.012 0.000 0.307 248 V C -1.316 174.613 176.094 -0.276 0.000 1.166 248 V CA -0.702 61.418 62.300 -0.299 0.000 0.974 248 V CB 1.833 33.468 31.823 -0.313 0.000 1.040 248 V HN 0.571 nan 8.190 nan 0.000 0.428 249 Q N 2.092 121.685 119.800 -0.345 0.000 2.284 249 Q HA 0.536 4.869 4.340 -0.012 0.000 0.269 249 Q C -1.247 174.576 176.000 -0.296 0.000 1.026 249 Q CA -0.749 54.898 55.803 -0.260 0.000 0.831 249 Q CB 2.664 31.282 28.738 -0.200 0.000 1.322 249 Q HN 0.908 nan 8.270 nan 0.000 0.419 250 R N 2.896 123.249 120.500 -0.246 0.000 2.410 250 R HA 0.557 4.890 4.340 -0.012 0.000 0.288 250 R C -0.633 175.584 176.300 -0.139 0.000 1.051 250 R CA -0.146 55.815 56.100 -0.232 0.000 1.021 250 R CB 0.731 30.919 30.300 -0.188 0.000 1.032 250 R HN 0.482 nan 8.270 nan 0.000 0.481 251 L N 3.770 124.929 121.223 -0.106 0.000 2.401 251 L HA 0.390 4.723 4.340 -0.012 0.000 0.266 251 L C -1.717 175.123 176.870 -0.051 0.000 0.991 251 L CA -2.066 52.737 54.840 -0.061 0.000 0.818 251 L CB 2.508 44.547 42.059 -0.033 0.000 1.321 251 L HN 0.424 nan 8.230 nan 0.000 0.413 252 P HA -0.053 nan 4.420 nan 0.000 0.225 252 P C 0.500 177.735 177.300 -0.108 0.000 1.156 252 P CA 0.421 63.484 63.100 -0.061 0.000 0.787 252 P CB -0.037 31.625 31.700 -0.064 0.000 0.802 253 V N -2.511 117.286 119.914 -0.194 0.000 3.139 253 V HA 0.066 4.179 4.120 -0.012 0.000 0.307 253 V C 0.900 176.889 176.094 -0.175 0.000 1.095 253 V CA -0.109 61.997 62.300 -0.324 0.000 1.160 253 V CB -1.045 30.452 31.823 -0.543 0.000 1.003 253 V HN 0.299 nan 8.190 nan 0.000 0.489 254 H N 2.199 121.123 119.070 -0.245 0.000 2.820 254 H HA -0.199 4.349 4.556 -0.013 0.000 0.295 254 H C 1.521 176.750 175.328 -0.164 0.000 1.187 254 H CA 1.495 57.407 56.048 -0.226 0.000 1.144 254 H CB -1.457 28.256 29.762 -0.081 0.000 1.354 254 H HN 2.040 nan 8.280 nan 0.000 0.395 255 G N -1.430 107.321 108.800 -0.081 0.000 2.179 255 G HA2 0.035 3.987 3.960 -0.012 0.000 0.260 255 G HA3 0.035 3.987 3.960 -0.012 0.000 0.260 255 G C 0.689 175.729 174.900 0.233 0.000 0.977 255 G CA 0.900 46.118 45.100 0.196 0.000 0.641 255 G HN 1.704 nan 8.290 nan 0.000 0.533 256 G N -1.112 107.770 108.800 0.137 0.000 3.435 256 G HA2 0.427 4.379 3.960 -0.012 0.000 0.683 256 G HA3 0.427 4.379 3.960 -0.012 0.000 0.683 256 G C -0.771 174.232 174.900 0.173 0.000 1.189 256 G CA 0.231 45.418 45.100 0.145 0.000 1.069 256 G HN 0.873 nan 8.290 nan 0.000 0.508 257 E N -0.248 120.013 120.200 0.101 0.000 2.410 257 E HA 0.750 5.093 4.350 -0.012 0.000 0.269 257 E C -0.762 175.786 176.600 -0.087 0.000 0.937 257 E CA -1.132 55.324 56.400 0.093 0.000 0.793 257 E CB 3.052 32.802 29.700 0.083 0.000 1.314 257 E HN 0.406 nan 8.360 nan 0.000 0.447 258 V N 1.171 120.971 119.914 -0.190 0.000 2.604 258 V HA 0.391 4.504 4.120 -0.012 0.000 0.305 258 V C -0.429 175.320 176.094 -0.576 0.000 1.043 258 V CA -0.753 61.201 62.300 -0.576 0.000 0.888 258 V CB 1.917 33.104 31.823 -1.060 0.000 0.995 258 V HN 0.511 nan 8.190 nan 0.000 0.429 259 R N 3.177 123.360 120.500 -0.529 0.000 2.255 259 R HA 0.502 4.834 4.340 -0.012 0.000 0.326 259 R C -1.767 174.151 176.300 -0.637 0.000 0.986 259 R CA -0.355 55.494 56.100 -0.418 0.000 0.847 259 R CB 0.732 30.916 30.300 -0.193 0.000 1.111 259 R HN 0.666 nan 8.270 nan 0.000 0.452 260 Y N 1.798 121.722 120.300 -0.626 0.000 2.341 260 Y HA 0.299 4.841 4.550 -0.013 0.000 0.337 260 Y C 0.143 175.643 175.900 -0.667 0.000 1.014 260 Y CA -0.632 57.032 58.100 -0.726 0.000 1.111 260 Y CB 2.478 40.207 38.460 -1.219 0.000 1.194 260 Y HN 0.439 nan 8.280 nan 0.000 0.462 261 T N 5.210 119.615 114.554 -0.249 0.000 2.772 261 T HA 0.487 4.829 4.350 -0.012 0.000 0.288 261 T C -0.800 173.843 174.700 -0.095 0.000 0.994 261 T CA -0.542 61.468 62.100 -0.150 0.000 0.951 261 T CB 0.318 69.151 68.868 -0.058 0.000 0.933 261 T HN 0.170 nan 8.240 nan 0.000 0.447 262 L N 3.143 124.323 121.223 -0.072 0.000 2.317 262 L HA 0.850 5.183 4.340 -0.012 0.000 0.281 262 L C 0.208 177.160 176.870 0.137 0.000 1.024 262 L CA -0.467 54.394 54.840 0.036 0.000 0.810 262 L CB 1.295 43.365 42.059 0.018 0.000 1.240 262 L HN 0.807 nan 8.230 nan 0.000 0.427 263 A N 3.093 126.034 122.820 0.203 0.000 2.430 263 A HA 0.797 5.110 4.320 -0.012 0.000 0.300 263 A C -0.404 177.380 177.584 0.333 0.000 1.124 263 A CA -0.851 51.331 52.037 0.242 0.000 0.766 263 A CB 1.061 20.145 19.000 0.140 0.000 1.328 263 A HN 0.638 nan 8.150 nan 0.000 0.424 264 R N 0.452 121.107 120.500 0.258 0.000 2.640 264 R HA 0.175 4.508 4.340 -0.012 0.000 0.270 264 R C -0.099 176.234 176.300 0.054 0.000 1.024 264 R CA 0.076 56.235 56.100 0.097 0.000 1.085 264 R CB 0.175 30.495 30.300 0.033 0.000 0.963 264 R HN 0.795 nan 8.270 nan 0.000 0.426 265 Q N 1.176 120.970 119.800 -0.010 0.000 2.300 265 Q HA 0.199 4.531 4.340 -0.012 0.000 0.280 265 Q C 0.917 176.923 176.000 0.010 0.000 1.033 265 Q CA 0.547 56.355 55.803 0.008 0.000 0.903 265 Q CB 0.690 29.418 28.738 -0.017 0.000 1.195 265 Q HN 0.811 nan 8.270 nan 0.000 0.386 266 G N 2.064 110.877 108.800 0.021 0.000 2.189 266 G HA2 -0.407 3.546 3.960 -0.012 0.000 0.267 266 G HA3 -0.407 3.546 3.960 -0.012 0.000 0.267 266 G C 1.016 175.928 174.900 0.020 0.000 0.975 266 G CA 0.899 46.008 45.100 0.016 0.000 0.644 266 G HN 1.266 nan 8.290 nan 0.000 0.537 267 S N -0.746 114.971 115.700 0.029 0.000 2.428 267 S HA 0.273 4.736 4.470 -0.012 0.000 0.230 267 S C 1.140 175.761 174.600 0.034 0.000 1.014 267 S CA 1.169 59.389 58.200 0.032 0.000 0.957 267 S CB 0.252 63.477 63.200 0.042 0.000 0.784 267 S HN 0.713 nan 8.310 nan 0.000 0.499 268 R N 0.591 121.114 120.500 0.037 0.000 2.808 268 R HA 0.487 4.819 4.340 -0.012 0.000 0.272 268 R C -1.212 175.103 176.300 0.025 0.000 0.995 268 R CA -0.442 55.677 56.100 0.032 0.000 0.917 268 R CB 1.709 32.032 30.300 0.038 0.000 1.217 268 R HN 0.313 nan 8.270 nan 0.000 0.471 269 T N -0.086 114.479 114.554 0.018 0.000 2.767 269 T HA 0.378 4.721 4.350 -0.012 0.000 0.288 269 T C -2.330 172.375 174.700 0.009 0.000 0.963 269 T CA -1.988 60.120 62.100 0.013 0.000 1.019 269 T CB 1.247 70.120 68.868 0.008 0.000 0.923 269 T HN 0.188 nan 8.240 nan 0.000 0.468 270 P HA 0.148 nan 4.420 nan 0.000 0.266 270 P C 0.315 177.611 177.300 -0.007 0.000 1.195 270 P CA -0.207 62.894 63.100 0.002 0.000 0.768 270 P CB 0.371 32.074 31.700 0.005 0.000 0.838 271 S N 1.819 117.510 115.700 -0.016 0.000 2.589 271 S HA 0.242 4.704 4.470 -0.012 0.000 0.265 271 S C 1.454 176.040 174.600 -0.024 0.000 1.342 271 S CA -0.048 58.139 58.200 -0.023 0.000 1.005 271 S CB 0.552 63.730 63.200 -0.037 0.000 0.909 271 S HN 0.493 nan 8.310 nan 0.000 0.555 272 A N 1.647 124.452 122.820 -0.024 0.000 2.019 272 A HA 0.142 4.454 4.320 -0.012 0.000 0.219 272 A C 2.354 179.921 177.584 -0.029 0.000 1.164 272 A CA 1.594 53.618 52.037 -0.022 0.000 0.644 272 A CB -1.603 17.385 19.000 -0.020 0.000 0.805 272 A HN 1.366 nan 8.150 nan 0.000 0.449 273 A N -0.477 122.319 122.820 -0.041 0.000 1.978 273 A HA -0.020 4.293 4.320 -0.012 0.000 0.220 273 A C 2.187 179.738 177.584 -0.055 0.000 1.170 273 A CA 1.850 53.853 52.037 -0.056 0.000 0.636 273 A CB -0.736 18.217 19.000 -0.079 0.000 0.810 273 A HN 0.382 nan 8.150 nan 0.000 0.448 274 V N -0.399 119.488 119.914 -0.044 0.000 2.283 274 V HA -0.186 3.926 4.120 -0.012 0.000 0.243 274 V C 3.054 179.139 176.094 -0.014 0.000 1.039 274 V CA 1.820 64.100 62.300 -0.033 0.000 1.016 274 V CB -1.299 30.512 31.823 -0.020 0.000 0.650 274 V HN 0.594 nan 8.190 nan 0.000 0.449 275 A N -0.790 122.024 122.820 -0.009 0.000 1.940 275 A HA -0.313 4.000 4.320 -0.012 0.000 0.219 275 A C 2.177 179.760 177.584 -0.002 0.000 1.176 275 A CA 2.137 54.173 52.037 -0.001 0.000 0.631 275 A CB -0.531 18.468 19.000 -0.001 0.000 0.814 275 A HN 0.635 nan 8.150 nan 0.000 0.446 276 Q N -1.303 118.490 119.800 -0.011 0.000 2.050 276 Q HA -0.153 4.179 4.340 -0.012 0.000 0.202 276 Q C 2.088 178.084 176.000 -0.006 0.000 0.980 276 Q CA 1.551 57.347 55.803 -0.011 0.000 0.840 276 Q CB -0.288 28.438 28.738 -0.020 0.000 0.898 276 Q HN 0.575 nan 8.270 nan 0.000 0.424 277 L N 0.349 121.563 121.223 -0.015 0.000 2.093 277 L HA -0.132 4.200 4.340 -0.012 0.000 0.208 277 L C 1.875 178.766 176.870 0.035 0.000 1.085 277 L CA 1.391 56.230 54.840 -0.001 0.000 0.755 277 L CB -0.281 41.750 42.059 -0.048 0.000 0.904 277 L HN 0.218 nan 8.230 nan 0.000 0.435 278 L N -0.801 120.440 121.223 0.030 0.000 2.012 278 L HA -0.239 4.094 4.340 -0.012 0.000 0.210 278 L C 2.640 179.532 176.870 0.035 0.000 1.073 278 L CA 1.370 56.236 54.840 0.042 0.000 0.748 278 L CB -0.921 41.158 42.059 0.033 0.000 0.891 278 L HN 0.367 nan 8.230 nan 0.000 0.431 279 A N -0.268 122.566 122.820 0.023 0.000 1.930 279 A HA -0.124 4.189 4.320 -0.012 0.000 0.217 279 A C 2.501 180.098 177.584 0.022 0.000 1.175 279 A CA 1.607 53.655 52.037 0.018 0.000 0.627 279 A CB -0.617 18.390 19.000 0.011 0.000 0.815 279 A HN 0.414 nan 8.150 nan 0.000 0.443 280 A N -0.147 122.690 122.820 0.027 0.000 1.930 280 A HA -0.136 4.176 4.320 -0.012 0.000 0.217 280 A C 1.915 179.523 177.584 0.040 0.000 1.175 280 A CA 1.522 53.579 52.037 0.032 0.000 0.627 280 A CB -0.462 18.561 19.000 0.040 0.000 0.815 280 A HN 0.625 nan 8.150 nan 0.000 0.443 281 E N -0.754 119.481 120.200 0.057 0.000 2.077 281 E HA -0.201 4.142 4.350 -0.012 0.000 0.193 281 E C 2.311 178.926 176.600 0.025 0.000 0.989 281 E CA 1.145 57.577 56.400 0.053 0.000 0.800 281 E CB -0.183 29.568 29.700 0.084 0.000 0.746 281 E HN 0.602 nan 8.360 nan 0.000 0.452 282 R N 1.110 121.625 120.500 0.025 0.000 2.075 282 R HA -0.156 4.177 4.340 -0.012 0.000 0.232 282 R C 2.334 178.640 176.300 0.009 0.000 1.126 282 R CA 1.219 57.328 56.100 0.015 0.000 0.963 282 R CB 0.011 30.322 30.300 0.017 0.000 0.858 282 R HN 0.068 nan 8.270 nan 0.000 0.435 283 E N 0.894 121.101 120.200 0.011 0.000 2.077 283 E HA -0.218 4.125 4.350 -0.012 0.000 0.193 283 E C 1.320 177.921 176.600 0.002 0.000 0.989 283 E CA 1.472 57.876 56.400 0.007 0.000 0.800 283 E CB 0.097 29.802 29.700 0.008 0.000 0.746 283 E HN 0.523 nan 8.360 nan 0.000 0.452 284 Q N -0.019 119.782 119.800 0.002 0.000 2.403 284 Q HA 0.037 4.370 4.340 -0.012 0.000 0.203 284 Q C -0.416 175.574 176.000 -0.017 0.000 0.932 284 Q CA 0.108 55.908 55.803 -0.006 0.000 0.945 284 Q CB 0.344 29.079 28.738 -0.006 0.000 1.045 284 Q HN 0.243 nan 8.270 nan 0.000 0.511 285 E N -0.216 119.975 120.200 -0.015 0.000 2.440 285 E HA -0.261 4.081 4.350 -0.012 0.000 0.246 285 E C 0.629 177.201 176.600 -0.046 0.000 1.165 285 E CA 0.074 56.460 56.400 -0.024 0.000 0.726 285 E CB -1.295 28.391 29.700 -0.023 0.000 1.271 285 E HN 0.303 nan 8.360 nan 0.000 0.397 286 L N 0.126 121.319 121.223 -0.049 0.000 2.051 286 L HA -0.207 4.126 4.340 -0.012 0.000 0.214 286 L C 1.821 178.620 176.870 -0.118 0.000 1.076 286 L CA 2.662 57.449 54.840 -0.088 0.000 0.758 286 L CB -0.140 41.870 42.059 -0.082 0.000 0.890 286 L HN 0.164 nan 8.230 nan 0.000 0.433 287 S N -1.248 114.403 115.700 -0.081 0.000 2.557 287 S HA 0.132 4.595 4.470 -0.012 0.000 0.223 287 S C 0.020 174.566 174.600 -0.089 0.000 0.969 287 S CA -0.528 57.619 58.200 -0.088 0.000 0.927 287 S CB -0.328 62.852 63.200 -0.034 0.000 0.806 287 S HN 0.399 nan 8.310 nan 0.000 0.489 288 D N 1.968 122.320 120.400 -0.081 0.000 2.382 288 D HA 0.142 4.774 4.640 -0.012 0.000 0.245 288 D C 1.287 177.524 176.300 -0.105 0.000 1.120 288 D CA -0.104 53.856 54.000 -0.067 0.000 0.890 288 D CB 0.425 41.199 40.800 -0.043 0.000 1.201 288 D HN -0.050 nan 8.370 nan 0.000 0.433 289 M N 1.410 120.964 119.600 -0.075 0.000 2.144 289 M HA -0.181 4.291 4.480 -0.012 0.000 0.260 289 M C 1.896 178.148 176.300 -0.079 0.000 1.067 289 M CA 1.170 56.420 55.300 -0.083 0.000 1.095 289 M CB -1.051 31.543 32.600 -0.010 0.000 1.365 289 M HN 0.514 nan 8.290 nan 0.000 0.406 290 A N -0.408 122.382 122.820 -0.048 0.000 1.933 290 A HA -0.126 4.187 4.320 -0.012 0.000 0.218 290 A C 2.297 179.853 177.584 -0.046 0.000 1.175 290 A CA 2.124 54.142 52.037 -0.032 0.000 0.628 290 A CB -0.985 18.005 19.000 -0.017 0.000 0.814 290 A HN 0.487 nan 8.150 nan 0.000 0.444 291 T N 0.449 114.959 114.554 -0.074 0.000 2.777 291 T HA -0.049 4.294 4.350 -0.012 0.000 0.266 291 T C 1.779 176.418 174.700 -0.101 0.000 1.040 291 T CA 1.436 63.492 62.100 -0.074 0.000 1.141 291 T CB -0.332 68.480 68.868 -0.095 0.000 0.868 291 T HN 0.379 nan 8.240 nan 0.000 0.444 292 L N 0.250 121.330 121.223 -0.239 0.000 2.109 292 L HA 0.021 4.353 4.340 -0.012 0.000 0.207 292 L C 2.863 179.630 176.870 -0.171 0.000 1.086 292 L CA 1.132 55.689 54.840 -0.472 0.000 0.760 292 L CB -0.431 40.870 42.059 -1.264 0.000 0.910 292 L HN 0.119 nan 8.230 nan 0.000 0.437 293 R N -0.003 120.456 120.500 -0.069 0.000 2.115 293 R HA -0.049 4.283 4.340 -0.012 0.000 0.226 293 R C 2.433 178.774 176.300 0.068 0.000 1.100 293 R CA 1.050 57.196 56.100 0.076 0.000 0.980 293 R CB -0.360 29.976 30.300 0.061 0.000 0.875 293 R HN 0.322 nan 8.270 nan 0.000 0.445 294 A N 1.284 124.133 122.820 0.047 0.000 1.902 294 A HA -0.214 4.099 4.320 -0.012 0.000 0.217 294 A C 1.930 179.566 177.584 0.086 0.000 1.181 294 A CA 1.231 53.298 52.037 0.050 0.000 0.623 294 A CB -0.645 18.378 19.000 0.038 0.000 0.818 294 A HN 0.398 nan 8.150 nan 0.000 0.443 295 F N 1.308 121.245 119.950 -0.021 0.000 2.095 295 F HA -0.117 4.404 4.527 -0.009 0.000 0.298 295 F C 2.436 178.262 175.800 0.044 0.000 1.104 295 F CA 1.405 59.412 58.000 0.012 0.000 1.232 295 F CB -0.698 38.299 39.000 -0.004 0.000 0.987 295 F HN 0.240 nan 8.300 nan 0.000 0.475 296 A N 0.585 123.328 122.820 -0.128 0.000 1.908 296 A HA -0.088 4.224 4.320 -0.012 0.000 0.218 296 A C 2.500 179.971 177.584 -0.189 0.000 1.181 296 A CA 1.846 53.756 52.037 -0.211 0.000 0.627 296 A CB -1.889 17.161 19.000 0.082 0.000 0.818 296 A HN 0.580 nan 8.150 nan 0.000 0.445 297 G N -0.286 108.463 108.800 -0.085 0.000 2.408 297 G HA2 -0.237 3.715 3.960 -0.012 0.000 0.217 297 G HA3 -0.237 3.715 3.960 -0.012 0.000 0.217 297 G C 1.369 176.214 174.900 -0.091 0.000 1.150 297 G CA 0.946 46.007 45.100 -0.066 0.000 0.776 297 G HN 0.540 nan 8.290 nan 0.000 0.542 298 N N 0.409 119.048 118.700 -0.102 0.000 2.309 298 N HA -0.073 4.660 4.740 -0.012 0.000 0.182 298 N C 2.260 177.684 175.510 -0.144 0.000 1.018 298 N CA 0.701 53.703 53.050 -0.080 0.000 0.876 298 N CB -0.199 38.278 38.487 -0.017 0.000 0.972 298 N HN 0.189 nan 8.380 nan 0.000 0.434 299 V N 0.679 120.401 119.914 -0.320 0.000 2.343 299 V HA -0.148 3.964 4.120 -0.012 0.000 0.247 299 V C 2.398 178.308 176.094 -0.307 0.000 1.051 299 V CA 1.062 63.075 62.300 -0.478 0.000 1.036 299 V CB -0.368 30.976 31.823 -0.798 0.000 0.654 299 V HN 0.048 nan 8.190 nan 0.000 0.451 300 V N -0.012 119.801 119.914 -0.168 0.000 2.343 300 V HA -0.304 3.809 4.120 -0.012 0.000 0.247 300 V C 2.423 178.479 176.094 -0.063 0.000 1.051 300 V CA 2.423 64.689 62.300 -0.056 0.000 1.036 300 V CB -0.634 31.167 31.823 -0.036 0.000 0.654 300 V HN 0.586 nan 8.190 nan 0.000 0.451 301 K N 0.083 120.449 120.400 -0.056 0.000 2.032 301 K HA -0.179 4.134 4.320 -0.012 0.000 0.209 301 K C 2.095 178.695 176.600 -0.000 0.000 1.048 301 K CA 1.846 58.118 56.287 -0.026 0.000 0.927 301 K CB -0.274 32.218 32.500 -0.013 0.000 0.712 301 K HN 0.413 nan 8.250 nan 0.000 0.441 302 I N 0.843 121.424 120.570 0.018 0.000 2.163 302 I HA -0.315 3.848 4.170 -0.012 0.000 0.243 302 I C 2.798 178.968 176.117 0.089 0.000 1.085 302 I CA 1.261 62.620 61.300 0.098 0.000 1.347 302 I CB -0.350 37.779 38.000 0.215 0.000 1.044 302 I HN 0.296 nan 8.210 nan 0.000 0.408 303 R N 1.032 121.545 120.500 0.022 0.000 2.094 303 R HA -0.237 4.096 4.340 -0.012 0.000 0.239 303 R C 1.818 178.098 176.300 -0.033 0.000 1.137 303 R CA 2.415 58.506 56.100 -0.015 0.000 0.943 303 R CB -0.269 29.930 30.300 -0.168 0.000 0.850 303 R HN 0.311 nan 8.270 nan 0.000 0.433 304 D N 0.096 120.467 120.400 -0.047 0.000 2.144 304 D HA -0.113 4.520 4.640 -0.012 0.000 0.200 304 D C 1.740 178.035 176.300 -0.009 0.000 0.978 304 D CA 1.166 55.137 54.000 -0.048 0.000 0.833 304 D CB -0.103 40.666 40.800 -0.051 0.000 0.961 304 D HN 0.461 nan 8.370 nan 0.000 0.470 305 E N -0.135 120.074 120.200 0.016 0.000 2.152 305 E HA -0.090 4.252 4.350 -0.012 0.000 0.192 305 E C 1.941 178.571 176.600 0.050 0.000 0.983 305 E CA 0.125 56.546 56.400 0.034 0.000 0.818 305 E CB 0.076 29.806 29.700 0.050 0.000 0.758 305 E HN 0.112 nan 8.360 nan 0.000 0.467 306 L N 1.246 122.508 121.223 0.065 0.000 2.072 306 L HA -0.127 4.206 4.340 -0.012 0.000 0.205 306 L C 2.536 179.442 176.870 0.060 0.000 1.079 306 L CA 2.189 57.072 54.840 0.071 0.000 0.752 306 L CB -0.801 41.308 42.059 0.083 0.000 0.906 306 L HN 0.157 nan 8.230 nan 0.000 0.436 307 T N -2.967 111.624 114.554 0.062 0.000 2.777 307 T HA -0.088 4.254 4.350 -0.012 0.000 0.266 307 T C 1.926 176.729 174.700 0.171 0.000 1.040 307 T CA 1.021 63.198 62.100 0.128 0.000 1.141 307 T CB -0.880 68.040 68.868 0.087 0.000 0.868 307 T HN 0.331 nan 8.240 nan 0.000 0.444 308 A N 1.621 124.484 122.820 0.072 0.000 1.902 308 A HA 0.119 4.431 4.320 -0.012 0.000 0.217 308 A C 2.341 179.967 177.584 0.070 0.000 1.181 308 A CA 1.618 53.689 52.037 0.057 0.000 0.623 308 A CB -0.945 18.064 19.000 0.015 0.000 0.818 308 A HN 0.484 nan 8.150 nan 0.000 0.443 309 L N -0.162 121.087 121.223 0.043 0.000 2.017 309 L HA -0.095 4.237 4.340 -0.012 0.000 0.208 309 L C 2.271 179.131 176.870 -0.016 0.000 1.073 309 L CA 1.701 56.544 54.840 0.003 0.000 0.745 309 L CB -0.614 41.439 42.059 -0.011 0.000 0.894 309 L HN 0.399 nan 8.230 nan 0.000 0.432 310 L N -1.170 120.052 121.223 -0.001 0.000 2.079 310 L HA -0.267 4.066 4.340 -0.012 0.000 0.210 310 L C 2.509 179.324 176.870 -0.092 0.000 1.081 310 L CA 1.495 56.298 54.840 -0.061 0.000 0.752 310 L CB -0.703 41.315 42.059 -0.069 0.000 0.896 310 L HN 0.400 nan 8.230 nan 0.000 0.433 311 H N -1.215 117.845 119.070 -0.015 0.000 2.395 311 H HA -0.103 4.430 4.556 -0.038 0.000 0.299 311 H C 2.365 177.687 175.328 -0.010 0.000 1.070 311 H CA 1.232 57.276 56.048 -0.008 0.000 1.356 311 H CB 0.061 29.817 29.762 -0.011 0.000 1.401 311 H HN 0.137 nan 8.280 nan 0.000 0.524 312 R N 0.623 121.175 120.500 0.087 0.000 2.081 312 R HA -0.110 4.223 4.340 -0.012 0.000 0.235 312 R C 1.828 178.132 176.300 0.008 0.000 1.131 312 R CA 1.204 57.326 56.100 0.038 0.000 0.960 312 R CB -0.303 30.006 30.300 0.014 0.000 0.856 312 R HN 0.291 nan 8.270 nan 0.000 0.436 313 L N 0.238 121.442 121.223 -0.032 0.000 2.046 313 L HA -0.167 4.166 4.340 -0.012 0.000 0.208 313 L C 2.897 179.772 176.870 0.008 0.000 1.077 313 L CA 1.675 56.486 54.840 -0.048 0.000 0.747 313 L CB -0.446 41.530 42.059 -0.138 0.000 0.896 313 L HN 0.285 nan 8.230 nan 0.000 0.432 314 R N 0.353 120.852 120.500 -0.002 0.000 2.096 314 R HA -0.153 4.180 4.340 -0.012 0.000 0.235 314 R C 2.216 178.536 176.300 0.033 0.000 1.127 314 R CA 1.365 57.474 56.100 0.015 0.000 0.968 314 R CB -0.200 30.087 30.300 -0.022 0.000 0.861 314 R HN 0.321 nan 8.270 nan 0.000 0.440 315 A N 0.649 123.491 122.820 0.038 0.000 2.066 315 A HA -0.053 4.260 4.320 -0.012 0.000 0.218 315 A C 1.346 178.952 177.584 0.037 0.000 1.157 315 A CA 1.019 53.080 52.037 0.041 0.000 0.670 315 A CB -0.032 18.995 19.000 0.045 0.000 0.804 315 A HN 0.362 nan 8.150 nan 0.000 0.453 316 E N -0.901 119.322 120.200 0.038 0.000 2.463 316 E HA 0.212 4.554 4.350 -0.012 0.000 0.193 316 E C 0.888 177.520 176.600 0.054 0.000 1.041 316 E CA 0.481 56.906 56.400 0.042 0.000 0.879 316 E CB -0.088 29.639 29.700 0.045 0.000 0.997 316 E HN 0.705 nan 8.360 nan 0.000 0.478 317 G N 2.667 111.500 108.800 0.055 0.000 2.198 317 G HA2 -0.257 3.695 3.960 -0.012 0.000 0.257 317 G HA3 -0.257 3.695 3.960 -0.012 0.000 0.257 317 G C 0.022 174.973 174.900 0.086 0.000 1.042 317 G CA -0.015 45.121 45.100 0.060 0.000 0.791 317 G HN -0.005 nan 8.290 nan 0.000 0.502 318 R N 0.373 120.942 120.500 0.115 0.000 2.474 318 R HA 0.608 4.941 4.340 -0.012 0.000 0.295 318 R C 0.620 177.043 176.300 0.205 0.000 0.980 318 R CA -0.025 56.187 56.100 0.187 0.000 0.934 318 R CB 1.383 31.875 30.300 0.319 0.000 1.101 318 R HN 0.581 nan 8.270 nan 0.000 0.469 319 S N 0.301 116.135 115.700 0.222 0.000 2.562 319 S HA 0.586 5.048 4.470 -0.012 0.000 0.275 319 S C 0.125 174.901 174.600 0.293 0.000 1.281 319 S CA -0.747 57.601 58.200 0.246 0.000 1.045 319 S CB 1.401 64.751 63.200 0.249 0.000 0.962 319 S HN 0.264 nan 8.310 nan 0.000 0.503 320 V N 2.516 122.577 119.914 0.246 0.000 2.686 320 V HA 0.688 4.800 4.120 -0.012 0.000 0.306 320 V C 0.035 176.154 176.094 0.041 0.000 1.065 320 V CA -0.691 61.724 62.300 0.191 0.000 0.894 320 V CB 1.430 33.331 31.823 0.130 0.000 1.004 320 V HN 1.058 nan 8.190 nan 0.000 0.424 321 V N 1.489 121.432 119.914 0.048 0.000 3.164 321 V HA 1.107 5.219 4.120 -0.012 0.000 0.313 321 V C 0.230 176.369 176.094 0.075 0.000 1.188 321 V CA -0.384 61.894 62.300 -0.037 0.000 1.058 321 V CB 1.879 33.767 31.823 0.108 0.000 1.110 321 V HN 0.996 nan 8.190 nan 0.000 0.453 322 G N -0.994 107.865 108.800 0.098 0.000 2.511 322 G HA2 0.631 4.584 3.960 -0.012 0.000 0.318 322 G HA3 0.631 4.584 3.960 -0.012 0.000 0.318 322 G C -2.247 172.793 174.900 0.233 0.000 1.210 322 G CA -0.646 44.529 45.100 0.125 0.000 0.969 322 G HN 0.902 nan 8.290 nan 0.000 0.484 323 Y N 0.157 120.544 120.300 0.145 0.000 2.326 323 Y HA 0.529 5.071 4.550 -0.013 0.000 0.329 323 Y C 0.259 176.294 175.900 0.226 0.000 0.973 323 Y CA -0.151 58.030 58.100 0.136 0.000 1.162 323 Y CB 1.626 40.132 38.460 0.076 0.000 1.147 323 Y HN 1.386 nan 8.280 nan 0.000 0.456 324 G N 3.732 112.708 108.800 0.293 0.000 3.380 324 G HA2 0.200 4.153 3.960 -0.012 0.000 0.685 324 G HA3 0.200 4.153 3.960 -0.012 0.000 0.685 324 G C -0.387 174.657 174.900 0.239 0.000 1.136 324 G CA -0.466 44.802 45.100 0.281 0.000 1.011 324 G HN 1.264 nan 8.290 nan 0.000 0.471 325 A N 3.028 125.907 122.820 0.097 0.000 3.077 325 A HA 0.627 4.940 4.320 -0.012 0.000 0.255 325 A C 1.450 179.095 177.584 0.101 0.000 1.728 325 A CA 0.927 53.011 52.037 0.078 0.000 1.383 325 A CB -0.796 18.209 19.000 0.008 0.000 1.097 325 A HN 2.239 nan 8.150 nan 0.000 0.634 326 T N -2.487 112.112 114.554 0.075 0.000 2.903 326 T HA 0.382 4.724 4.350 -0.012 0.000 0.314 326 T C 1.439 176.088 174.700 -0.086 0.000 1.078 326 T CA -0.054 62.064 62.100 0.030 0.000 1.114 326 T CB 1.166 70.046 68.868 0.020 0.000 0.987 326 T HN 0.742 nan 8.240 nan 0.000 0.548 327 A N 2.030 124.734 122.820 -0.194 0.000 1.940 327 A HA -0.115 4.197 4.320 -0.012 0.000 0.219 327 A C 2.375 179.408 177.584 -0.919 0.000 1.176 327 A CA 1.667 53.408 52.037 -0.494 0.000 0.631 327 A CB -0.810 17.869 19.000 -0.534 0.000 0.814 327 A HN 0.953 nan 8.150 nan 0.000 0.446 328 K N 0.396 120.286 120.400 -0.851 0.000 2.113 328 K HA -0.179 4.134 4.320 -0.012 0.000 0.208 328 K C 2.315 178.741 176.600 -0.290 0.000 1.047 328 K CA 1.746 57.703 56.287 -0.551 0.000 0.928 328 K CB -0.306 32.151 32.500 -0.072 0.000 0.716 328 K HN 0.704 nan 8.250 nan 0.000 0.446 329 S N 0.817 116.342 115.700 -0.291 0.000 2.442 329 S HA -0.093 4.370 4.470 -0.012 0.000 0.236 329 S C 2.197 176.573 174.600 -0.374 0.000 1.007 329 S CA 0.872 58.812 58.200 -0.433 0.000 0.965 329 S CB -0.229 62.358 63.200 -1.022 0.000 0.773 329 S HN 0.310 nan 8.310 nan 0.000 0.504 330 A N 1.796 124.430 122.820 -0.310 0.000 1.940 330 A HA -0.082 4.230 4.320 -0.012 0.000 0.219 330 A C 2.407 179.931 177.584 -0.100 0.000 1.176 330 A CA 2.184 54.092 52.037 -0.214 0.000 0.631 330 A CB -1.668 17.215 19.000 -0.194 0.000 0.814 330 A HN 0.570 nan 8.150 nan 0.000 0.446 331 T N -0.483 114.036 114.554 -0.058 0.000 2.777 331 T HA -0.083 4.260 4.350 -0.012 0.000 0.266 331 T C 1.905 176.708 174.700 0.171 0.000 1.040 331 T CA 1.503 63.649 62.100 0.076 0.000 1.141 331 T CB -0.361 68.581 68.868 0.123 0.000 0.868 331 T HN 0.200 nan 8.240 nan 0.000 0.444 332 V N 2.309 122.261 119.914 0.064 0.000 2.295 332 V HA -0.182 3.930 4.120 -0.012 0.000 0.246 332 V C 2.996 179.161 176.094 0.117 0.000 1.049 332 V CA 2.211 64.580 62.300 0.115 0.000 1.024 332 V CB -1.459 30.337 31.823 -0.046 0.000 0.648 332 V HN 0.699 nan 8.190 nan 0.000 0.447 333 T N -1.985 112.576 114.554 0.012 0.000 2.904 333 T HA -0.114 4.228 4.350 -0.012 0.000 0.267 333 T C 1.687 176.392 174.700 0.008 0.000 1.059 333 T CA 1.385 63.494 62.100 0.015 0.000 1.137 333 T CB -0.400 68.435 68.868 -0.056 0.000 0.879 333 T HN 0.445 nan 8.240 nan 0.000 0.467 334 N N 0.319 119.024 118.700 0.009 0.000 2.250 334 N HA 0.062 4.795 4.740 -0.012 0.000 0.181 334 N C 1.498 177.056 175.510 0.079 0.000 1.017 334 N CA 0.797 53.850 53.050 0.005 0.000 0.866 334 N CB -0.328 38.143 38.487 -0.025 0.000 0.985 334 N HN 0.360 nan 8.380 nan 0.000 0.429 335 F N 1.984 121.933 119.950 -0.002 0.000 2.146 335 F HA -0.088 4.441 4.527 0.004 0.000 0.298 335 F C 2.160 177.954 175.800 -0.010 0.000 1.096 335 F CA 0.924 58.922 58.000 -0.003 0.000 1.275 335 F CB -0.338 38.692 39.000 0.051 0.000 1.008 335 F HN -0.015 nan 8.300 nan 0.000 0.480 336 C N 0.245 119.539 119.300 -0.010 0.000 2.594 336 C HA 0.407 4.860 4.460 -0.012 0.000 0.265 336 C C 1.687 176.625 174.990 -0.088 0.000 1.351 336 C CA 0.523 59.468 59.018 -0.122 0.000 1.744 336 C CB -1.171 26.576 27.740 0.010 0.000 1.890 336 C HN 0.820 nan 8.230 nan 0.000 0.551 337 G N 1.516 110.286 108.800 -0.051 0.000 2.256 337 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.272 337 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.272 337 G C -0.304 174.600 174.900 0.007 0.000 1.076 337 G CA -0.226 44.854 45.100 -0.034 0.000 0.882 337 G HN 0.595 nan 8.290 nan 0.000 0.497 338 I N 0.891 121.470 120.570 0.016 0.000 2.321 338 I HA 0.628 4.791 4.170 -0.012 0.000 0.291 338 I C 1.079 177.211 176.117 0.025 0.000 0.998 338 I CA 0.073 61.393 61.300 0.034 0.000 1.227 338 I CB 1.423 39.467 38.000 0.073 0.000 1.368 338 I HN 0.258 nan 8.210 nan 0.000 0.466 339 G N 6.130 114.943 108.800 0.021 0.000 3.222 339 G HA2 0.465 4.417 3.960 -0.012 0.000 0.263 339 G HA3 0.465 4.417 3.960 -0.012 0.000 0.263 339 G C -2.366 172.564 174.900 0.049 0.000 1.312 339 G CA -0.700 44.416 45.100 0.027 0.000 0.934 339 G HN 0.311 nan 8.290 nan 0.000 0.577 340 P HA 0.044 nan 4.420 nan 0.000 0.230 340 P C 0.448 177.797 177.300 0.082 0.000 1.158 340 P CA 0.767 63.920 63.100 0.087 0.000 0.769 340 P CB 0.285 32.040 31.700 0.092 0.000 0.807 341 D N -0.594 119.836 120.400 0.050 0.000 2.312 341 D HA -0.007 4.625 4.640 -0.012 0.000 0.211 341 D C 1.815 178.118 176.300 0.006 0.000 0.964 341 D CA 0.861 54.881 54.000 0.033 0.000 0.877 341 D CB -0.055 40.756 40.800 0.018 0.000 0.924 341 D HN 0.287 nan 8.370 nan 0.000 0.515 342 L N -0.705 120.511 121.223 -0.010 0.000 2.609 342 L HA 0.169 4.501 4.340 -0.012 0.000 0.230 342 L C 0.059 176.940 176.870 0.018 0.000 1.064 342 L CA 0.149 54.957 54.840 -0.053 0.000 0.873 342 L CB 1.236 43.208 42.059 -0.145 0.000 1.139 342 L HN -0.271 nan 8.230 nan 0.000 0.490 343 V N -0.301 119.648 119.914 0.059 0.000 2.488 343 V HA 0.101 4.213 4.120 -0.012 0.000 0.293 343 V C 0.364 176.514 176.094 0.094 0.000 1.027 343 V CA -0.625 61.717 62.300 0.070 0.000 0.862 343 V CB 1.202 33.084 31.823 0.098 0.000 1.008 343 V HN 0.327 nan 8.190 nan 0.000 0.428 344 H N 1.874 120.999 119.070 0.092 0.000 2.470 344 H HA 0.302 4.848 4.556 -0.016 0.000 0.289 344 H C 0.535 175.886 175.328 0.038 0.000 1.033 344 H CA 0.732 56.821 56.048 0.069 0.000 1.331 344 H CB 0.358 30.167 29.762 0.078 0.000 1.414 344 H HN 0.501 nan 8.280 nan 0.000 0.545 345 S N -0.654 114.999 115.700 -0.078 0.000 2.570 345 S HA 0.573 5.035 4.470 -0.012 0.000 0.270 345 S C -1.463 172.972 174.600 -0.275 0.000 1.149 345 S CA -0.734 57.370 58.200 -0.161 0.000 0.837 345 S CB 2.614 65.656 63.200 -0.264 0.000 1.124 345 S HN 0.092 nan 8.310 nan 0.000 0.465 346 V N 2.307 122.042 119.914 -0.299 0.000 2.540 346 V HA 0.469 4.582 4.120 -0.012 0.000 0.302 346 V C -1.570 174.238 176.094 -0.478 0.000 1.035 346 V CA -0.647 61.525 62.300 -0.213 0.000 0.873 346 V CB 1.131 32.980 31.823 0.045 0.000 0.992 346 V HN 0.853 nan 8.190 nan 0.000 0.428 347 Y N 2.630 122.807 120.300 -0.205 0.000 2.313 347 Y HA 0.596 5.140 4.550 -0.010 0.000 0.332 347 Y C 0.380 176.011 175.900 -0.448 0.000 1.071 347 Y CA -0.254 57.618 58.100 -0.380 0.000 1.169 347 Y CB 1.100 39.184 38.460 -0.626 0.000 1.192 347 Y HN 0.600 nan 8.280 nan 0.000 0.487 348 D N 0.579 120.871 120.400 -0.180 0.000 2.837 348 D HA 0.081 4.713 4.640 -0.012 0.000 0.220 348 D C 0.113 176.346 176.300 -0.111 0.000 1.236 348 D CA -0.284 53.624 54.000 -0.153 0.000 0.838 348 D CB 2.093 42.807 40.800 -0.144 0.000 1.647 348 D HN 0.636 nan 8.370 nan 0.000 0.486 349 T N -0.721 113.780 114.554 -0.089 0.000 3.148 349 T HA 0.074 4.417 4.350 -0.012 0.000 0.253 349 T C 0.751 175.380 174.700 -0.118 0.000 1.134 349 T CA 0.276 62.331 62.100 -0.075 0.000 1.051 349 T CB -0.247 68.592 68.868 -0.048 0.000 0.959 349 T HN 0.233 nan 8.240 nan 0.000 0.525 350 T N 4.010 118.470 114.554 -0.156 0.000 2.729 350 T HA 0.283 4.625 4.350 -0.012 0.000 0.296 350 T C -1.779 172.793 174.700 -0.213 0.000 0.928 350 T CA -1.254 60.714 62.100 -0.220 0.000 1.045 350 T CB 1.484 70.215 68.868 -0.227 0.000 0.902 350 T HN 0.018 nan 8.240 nan 0.000 0.500 351 P HA -0.117 nan 4.420 nan 0.000 0.216 351 P C 1.148 178.366 177.300 -0.137 0.000 1.153 351 P CA 0.973 63.984 63.100 -0.148 0.000 0.858 351 P CB 0.172 31.791 31.700 -0.135 0.000 0.789 352 D N -0.946 119.360 120.400 -0.156 0.000 2.350 352 D HA -0.098 4.535 4.640 -0.012 0.000 0.216 352 D C 1.470 177.688 176.300 -0.136 0.000 0.968 352 D CA 0.964 54.911 54.000 -0.087 0.000 0.894 352 D CB -0.167 40.622 40.800 -0.018 0.000 0.909 352 D HN 0.327 nan 8.370 nan 0.000 0.520 353 K N -0.124 120.123 120.400 -0.255 0.000 2.354 353 K HA 0.104 4.417 4.320 -0.012 0.000 0.194 353 K C 0.649 177.115 176.600 -0.223 0.000 1.045 353 K CA -0.056 55.972 56.287 -0.431 0.000 1.026 353 K CB 0.559 32.612 32.500 -0.746 0.000 0.866 353 K HN 0.150 nan 8.250 nan 0.000 0.530 354 Q N 1.207 120.919 119.800 -0.147 0.000 2.340 354 Q HA 0.118 4.451 4.340 -0.012 0.000 0.249 354 Q C -0.300 175.676 176.000 -0.040 0.000 0.957 354 Q CA -0.083 55.668 55.803 -0.087 0.000 0.882 354 Q CB 0.568 29.263 28.738 -0.071 0.000 1.235 354 Q HN 0.185 nan 8.270 nan 0.000 0.439 355 N N 1.144 119.832 118.700 -0.021 0.000 2.735 355 N HA -0.186 4.546 4.740 -0.012 0.000 0.248 355 N C -0.900 174.623 175.510 0.022 0.000 1.083 355 N CA 0.765 53.816 53.050 0.002 0.000 0.703 355 N CB -0.582 37.906 38.487 0.003 0.000 1.005 355 N HN 0.487 nan 8.380 nan 0.000 0.550 356 R N -0.040 120.484 120.500 0.040 0.000 2.922 356 R HA 0.655 4.988 4.340 -0.012 0.000 0.256 356 R C 0.175 176.547 176.300 0.120 0.000 1.138 356 R CA -0.664 55.491 56.100 0.093 0.000 0.995 356 R CB 0.905 31.301 30.300 0.160 0.000 1.226 356 R HN 0.012 nan 8.270 nan 0.000 0.481 357 L N 0.797 122.111 121.223 0.152 0.000 2.346 357 L HA 0.432 4.765 4.340 -0.012 0.000 0.274 357 L C 0.671 177.647 176.870 0.177 0.000 1.007 357 L CA -1.010 53.917 54.840 0.146 0.000 0.818 357 L CB 1.948 44.068 42.059 0.101 0.000 1.284 357 L HN 0.739 nan 8.230 nan 0.000 0.424 358 T N -0.193 114.444 114.554 0.139 0.000 2.900 358 T HA 0.241 4.584 4.350 -0.012 0.000 0.307 358 T C -2.388 172.239 174.700 -0.122 0.000 1.065 358 T CA -1.306 60.783 62.100 -0.019 0.000 1.105 358 T CB 0.608 69.466 68.868 -0.017 0.000 0.979 358 T HN 0.339 nan 8.240 nan 0.000 0.544 359 P HA 0.268 nan 4.420 nan 0.000 0.271 359 P C 1.203 178.390 177.300 -0.189 0.000 1.216 359 P CA 0.735 63.708 63.100 -0.212 0.000 0.771 359 P CB 0.656 32.177 31.700 -0.297 0.000 0.864 360 G N 3.663 112.345 108.800 -0.197 0.000 2.990 360 G HA2 -0.418 3.535 3.960 -0.012 0.000 0.225 360 G HA3 -0.418 3.535 3.960 -0.012 0.000 0.225 360 G C 1.164 175.637 174.900 -0.713 0.000 1.304 360 G CA 0.582 45.474 45.100 -0.348 0.000 0.816 360 G HN 0.695 nan 8.290 nan 0.000 0.528 361 A N -0.814 121.730 122.820 -0.459 0.000 2.081 361 A HA 0.406 4.718 4.320 -0.012 0.000 0.214 361 A C 1.356 178.798 177.584 -0.235 0.000 1.158 361 A CA 1.617 53.458 52.037 -0.327 0.000 0.724 361 A CB -0.343 18.574 19.000 -0.138 0.000 0.826 361 A HN 1.543 nan 8.150 nan 0.000 0.463 362 H N -1.766 117.291 119.070 -0.023 0.000 2.903 362 H HA -0.127 4.427 4.556 -0.002 0.000 0.285 362 H C -0.230 175.106 175.328 0.014 0.000 1.231 362 H CA 0.789 56.834 56.048 -0.005 0.000 1.135 362 H CB -2.559 27.203 29.762 0.000 0.000 1.328 362 H HN 0.549 nan 8.280 nan 0.000 0.388 363 I N 1.858 122.491 120.570 0.105 0.000 2.474 363 I HA 0.152 4.315 4.170 -0.012 0.000 0.287 363 I C -1.655 174.509 176.117 0.078 0.000 1.048 363 I CA -1.608 59.745 61.300 0.088 0.000 1.383 363 I CB 0.888 38.933 38.000 0.076 0.000 1.412 363 I HN -0.173 nan 8.210 nan 0.000 0.531 364 P HA 0.068 nan 4.420 nan 0.000 0.268 364 P C -0.777 176.508 177.300 -0.025 0.000 1.204 364 P CA -0.074 63.045 63.100 0.031 0.000 0.768 364 P CB 0.572 32.289 31.700 0.027 0.000 0.842 365 V N 5.630 125.533 119.914 -0.018 0.000 2.427 365 V HA 0.441 4.554 4.120 -0.012 0.000 0.286 365 V C 0.528 176.554 176.094 -0.114 0.000 1.034 365 V CA -0.358 61.889 62.300 -0.089 0.000 0.893 365 V CB 1.043 32.837 31.823 -0.049 0.000 0.982 365 V HN 0.467 nan 8.190 nan 0.000 0.452 366 R N 3.889 124.268 120.500 -0.201 0.000 2.854 366 R HA 0.558 4.890 4.340 -0.012 0.000 0.271 366 R C -2.897 173.403 176.300 0.001 0.000 0.996 366 R CA -2.744 53.303 56.100 -0.088 0.000 0.961 366 R CB 1.600 31.864 30.300 -0.061 0.000 1.182 366 R HN 0.332 nan 8.270 nan 0.000 0.479 367 P HA 0.034 nan 4.420 nan 0.000 0.267 367 P C 0.186 177.572 177.300 0.142 0.000 1.200 367 P CA 0.209 63.344 63.100 0.057 0.000 0.772 367 P CB 0.540 32.271 31.700 0.052 0.000 0.855 368 A N 2.623 125.477 122.820 0.058 0.000 2.019 368 A HA -0.176 4.136 4.320 -0.012 0.000 0.219 368 A C 2.006 179.654 177.584 0.107 0.000 1.164 368 A CA 2.088 54.147 52.037 0.037 0.000 0.644 368 A CB -1.637 17.362 19.000 -0.002 0.000 0.805 368 A HN 0.610 nan 8.150 nan 0.000 0.449 369 S N -0.225 115.530 115.700 0.092 0.000 2.474 369 S HA 0.142 4.605 4.470 -0.012 0.000 0.235 369 S C 1.686 176.329 174.600 0.072 0.000 0.997 369 S CA 0.902 59.153 58.200 0.084 0.000 0.949 369 S CB -0.406 62.828 63.200 0.057 0.000 0.766 369 S HN 0.848 nan 8.310 nan 0.000 0.517 370 A N 0.384 123.266 122.820 0.104 0.000 2.238 370 A HA 0.376 4.689 4.320 -0.012 0.000 0.208 370 A C 0.464 178.014 177.584 -0.056 0.000 1.177 370 A CA -0.210 51.882 52.037 0.091 0.000 0.804 370 A CB -0.563 18.573 19.000 0.226 0.000 0.823 370 A HN 0.548 nan 8.150 nan 0.000 0.482 371 F N 1.125 120.847 119.950 -0.378 0.000 2.377 371 F HA 0.582 5.101 4.527 -0.013 0.000 0.360 371 F C 0.196 175.883 175.800 -0.188 0.000 1.147 371 F CA -0.246 57.409 58.000 -0.574 0.000 1.170 371 F CB 0.239 38.849 39.000 -0.650 0.000 1.339 371 F HN 0.009 nan 8.300 nan 0.000 0.552 372 S N 3.994 119.309 115.700 -0.641 0.000 2.636 372 S HA 0.177 4.639 4.470 -0.012 0.000 0.268 372 S C -1.621 172.182 174.600 -1.329 0.000 1.159 372 S CA -1.014 56.687 58.200 -0.832 0.000 0.815 372 S CB 1.034 64.047 63.200 -0.313 0.000 1.130 372 S HN 0.633 nan 8.310 nan 0.000 0.471 373 D N 2.442 122.156 120.400 -1.143 0.000 2.458 373 D HA 0.215 4.847 4.640 -0.012 0.000 0.243 373 D C -2.075 173.985 176.300 -0.402 0.000 1.146 373 D CA -0.520 53.032 54.000 -0.747 0.000 0.877 373 D CB 0.800 41.418 40.800 -0.303 0.000 1.176 373 D HN 0.317 nan 8.370 nan 0.000 0.461 374 P HA 0.162 nan 4.420 nan 0.000 0.287 374 P C -0.960 176.168 177.300 -0.286 0.000 1.294 374 P CA -0.250 62.709 63.100 -0.235 0.000 0.776 374 P CB 0.200 31.836 31.700 -0.108 0.000 0.889 375 Y N 4.237 124.456 120.300 -0.134 0.000 2.326 375 Y HA 0.235 4.777 4.550 -0.014 0.000 0.333 375 Y C -0.924 174.939 175.900 -0.062 0.000 1.240 375 Y CA -1.543 56.450 58.100 -0.178 0.000 1.365 375 Y CB -0.339 38.049 38.460 -0.120 0.000 1.289 375 Y HN 0.384 nan 8.280 nan 0.000 0.548 376 P HA 0.045 nan 4.420 nan 0.000 0.274 376 P C -0.325 177.067 177.300 0.154 0.000 1.246 376 P CA -0.213 63.008 63.100 0.202 0.000 0.795 376 P CB 1.199 33.059 31.700 0.266 0.000 1.006 377 D N -0.679 119.751 120.400 0.050 0.000 2.144 377 D HA -0.076 4.557 4.640 -0.012 0.000 0.200 377 D C 0.139 176.103 176.300 -0.559 0.000 0.978 377 D CA 1.944 55.794 54.000 -0.251 0.000 0.833 377 D CB -0.150 40.561 40.800 -0.149 0.000 0.961 377 D HN 0.435 nan 8.370 nan 0.000 0.470 378 Y N -1.192 119.205 120.300 0.161 0.000 2.534 378 Y HA 0.548 5.092 4.550 -0.010 0.000 0.345 378 Y C -0.489 175.528 175.900 0.196 0.000 1.031 378 Y CA -1.314 56.887 58.100 0.167 0.000 1.022 378 Y CB 2.177 40.694 38.460 0.095 0.000 1.292 378 Y HN -0.227 nan 8.280 nan 0.000 0.459 379 A N 2.725 125.743 122.820 0.329 0.000 2.332 379 A HA 0.603 4.915 4.320 -0.012 0.000 0.300 379 A C -1.709 176.040 177.584 0.274 0.000 1.153 379 A CA -0.653 51.501 52.037 0.194 0.000 0.764 379 A CB 0.687 19.600 19.000 -0.146 0.000 1.174 379 A HN 0.689 nan 8.150 nan 0.000 0.467 380 L N 3.467 124.770 121.223 0.133 0.000 2.385 380 L HA 0.369 4.702 4.340 -0.012 0.000 0.281 380 L C -0.341 176.488 176.870 -0.068 0.000 1.106 380 L CA -0.270 54.561 54.840 -0.015 0.000 0.856 380 L CB 0.575 42.502 42.059 -0.221 0.000 1.186 380 L HN 0.606 nan 8.230 nan 0.000 0.453 381 L N 6.261 127.558 121.223 0.123 0.000 2.356 381 L HA 0.248 4.581 4.340 -0.012 0.000 0.282 381 L C 0.282 177.294 176.870 0.237 0.000 1.132 381 L CA 0.562 55.507 54.840 0.175 0.000 0.923 381 L CB -0.304 41.814 42.059 0.098 0.000 1.278 381 L HN 0.593 nan 8.230 nan 0.000 0.436 382 F N 2.781 122.971 119.950 0.401 0.000 2.206 382 F HA 0.084 4.599 4.527 -0.019 0.000 0.298 382 F C 2.020 177.977 175.800 0.263 0.000 1.090 382 F CA 0.871 59.133 58.000 0.437 0.000 1.323 382 F CB -0.574 38.609 39.000 0.305 0.000 1.028 382 F HN 0.612 nan 8.300 nan 0.000 0.492 383 A N 1.412 124.440 122.820 0.348 0.000 3.074 383 A HA 0.045 4.357 4.320 -0.012 0.000 0.251 383 A C 1.220 178.776 177.584 -0.048 0.000 1.695 383 A CA -0.454 51.660 52.037 0.128 0.000 1.343 383 A CB -1.675 17.474 19.000 0.249 0.000 1.078 383 A HN 0.639 nan 8.150 nan 0.000 0.644 384 W N 1.168 122.466 121.300 -0.003 0.000 2.519 384 W HA -0.158 4.493 4.660 -0.016 0.000 0.266 384 W C 0.963 177.404 176.519 -0.130 0.000 1.253 384 W CA 0.776 58.043 57.345 -0.130 0.000 1.274 384 W CB -0.872 28.458 29.460 -0.216 0.000 1.114 384 W HN 0.695 nan 8.180 nan 0.000 0.596 385 N N 0.790 118.981 118.700 -0.848 0.000 2.512 385 N HA -0.199 4.533 4.740 -0.012 0.000 0.183 385 N C 0.770 175.923 175.510 -0.595 0.000 1.073 385 N CA 0.969 53.555 53.050 -0.774 0.000 0.911 385 N CB -1.251 36.596 38.487 -1.066 0.000 0.964 385 N HN 0.295 nan 8.380 nan 0.000 0.447 386 H N -0.260 118.656 119.070 -0.256 0.000 2.486 386 H HA 0.427 4.975 4.556 -0.013 0.000 0.284 386 H C 1.375 176.582 175.328 -0.202 0.000 1.103 386 H CA 0.048 55.979 56.048 -0.195 0.000 1.089 386 H CB 0.555 30.232 29.762 -0.141 0.000 1.603 386 H HN 0.284 nan 8.280 nan 0.000 0.557 387 A N 1.110 123.854 122.820 -0.127 0.000 1.873 387 A HA -0.242 4.070 4.320 -0.012 0.000 0.218 387 A C 2.293 179.738 177.584 -0.231 0.000 1.193 387 A CA 1.977 53.874 52.037 -0.234 0.000 0.629 387 A CB -0.288 18.594 19.000 -0.197 0.000 0.826 387 A HN 0.466 nan 8.150 nan 0.000 0.447 388 E N -0.644 119.470 120.200 -0.143 0.000 2.077 388 E HA -0.253 4.089 4.350 -0.012 0.000 0.193 388 E C 2.084 178.623 176.600 -0.101 0.000 0.989 388 E CA 1.396 57.726 56.400 -0.116 0.000 0.800 388 E CB -0.150 29.503 29.700 -0.078 0.000 0.746 388 E HN 0.775 nan 8.360 nan 0.000 0.452 389 E N 0.204 120.360 120.200 -0.074 0.000 2.072 389 E HA -0.180 4.162 4.350 -0.012 0.000 0.191 389 E C 2.139 178.696 176.600 -0.072 0.000 0.985 389 E CA 1.094 57.465 56.400 -0.049 0.000 0.801 389 E CB -0.049 29.642 29.700 -0.016 0.000 0.750 389 E HN 0.326 nan 8.360 nan 0.000 0.452 390 I N 0.383 120.871 120.570 -0.138 0.000 2.202 390 I HA -0.278 3.885 4.170 -0.012 0.000 0.242 390 I C 2.569 178.559 176.117 -0.213 0.000 1.091 390 I CA 1.074 62.242 61.300 -0.221 0.000 1.368 390 I CB -0.151 37.583 38.000 -0.443 0.000 1.058 390 I HN 0.222 nan 8.210 nan 0.000 0.410 391 M N 0.139 119.570 119.600 -0.281 0.000 2.229 391 M HA -0.134 4.339 4.480 -0.012 0.000 0.264 391 M C 2.437 178.740 176.300 0.005 0.000 1.063 391 M CA 1.593 56.813 55.300 -0.133 0.000 1.114 391 M CB -0.419 32.035 32.600 -0.243 0.000 1.387 391 M HN 0.290 nan 8.290 nan 0.000 0.420 392 A N 0.587 123.389 122.820 -0.030 0.000 2.019 392 A HA -0.149 4.164 4.320 -0.012 0.000 0.219 392 A C 2.050 179.663 177.584 0.049 0.000 1.164 392 A CA 1.504 53.546 52.037 0.008 0.000 0.644 392 A CB -0.409 18.587 19.000 -0.007 0.000 0.805 392 A HN 0.452 nan 8.150 nan 0.000 0.449 393 K N -0.654 119.783 120.400 0.061 0.000 2.379 393 K HA 0.061 4.374 4.320 -0.012 0.000 0.194 393 K C -0.054 176.651 176.600 0.174 0.000 1.031 393 K CA 0.388 56.737 56.287 0.103 0.000 1.037 393 K CB 0.372 32.934 32.500 0.103 0.000 0.824 393 K HN 0.276 nan 8.250 nan 0.000 0.516 394 E N 0.974 121.303 120.200 0.214 0.000 3.167 394 E HA 0.062 4.405 4.350 -0.012 0.000 0.210 394 E C 0.620 177.417 176.600 0.328 0.000 1.004 394 E CA -0.008 56.597 56.400 0.342 0.000 1.256 394 E CB 0.832 30.843 29.700 0.519 0.000 1.193 394 E HN 0.188 nan 8.360 nan 0.000 0.448 395 Q N 0.125 120.049 119.800 0.207 0.000 2.124 395 Q HA -0.157 4.176 4.340 -0.012 0.000 0.202 395 Q C 1.252 177.321 176.000 0.114 0.000 0.977 395 Q CA 1.191 57.089 55.803 0.158 0.000 0.850 395 Q CB 0.131 28.927 28.738 0.097 0.000 0.901 395 Q HN 0.465 nan 8.270 nan 0.000 0.429 396 E N 0.369 120.628 120.200 0.099 0.000 2.110 396 E HA -0.167 4.175 4.350 -0.012 0.000 0.193 396 E C 1.677 178.155 176.600 -0.204 0.000 0.988 396 E CA 0.839 57.259 56.400 0.034 0.000 0.804 396 E CB -0.319 29.468 29.700 0.145 0.000 0.745 396 E HN 0.325 nan 8.360 nan 0.000 0.458 397 F N 1.086 120.660 119.950 -0.627 0.000 2.095 397 F HA -0.312 4.208 4.527 -0.013 0.000 0.298 397 F C 2.506 177.955 175.800 -0.586 0.000 1.104 397 F CA 1.809 59.078 58.000 -1.217 0.000 1.232 397 F CB -0.037 38.457 39.000 -0.843 0.000 0.987 397 F HN 0.113 nan 8.300 nan 0.000 0.475 398 H N 0.175 118.936 119.070 -0.515 0.000 2.403 398 H HA -0.081 4.467 4.556 -0.013 0.000 0.298 398 H C 2.104 177.229 175.328 -0.337 0.000 1.059 398 H CA 1.787 57.533 56.048 -0.503 0.000 1.363 398 H CB -0.080 29.619 29.762 -0.106 0.000 1.410 398 H HN 0.455 nan 8.280 nan 0.000 0.528 399 Q N -0.003 119.739 119.800 -0.096 0.000 2.124 399 Q HA -0.054 4.279 4.340 -0.012 0.000 0.202 399 Q C 2.246 178.141 176.000 -0.174 0.000 0.977 399 Q CA 1.222 56.974 55.803 -0.086 0.000 0.850 399 Q CB 0.020 28.746 28.738 -0.020 0.000 0.901 399 Q HN 0.419 nan 8.270 nan 0.000 0.429 400 A N -0.322 122.351 122.820 -0.246 0.000 2.239 400 A HA 0.205 4.518 4.320 -0.012 0.000 0.209 400 A C 1.500 178.901 177.584 -0.306 0.000 1.171 400 A CA 0.981 52.890 52.037 -0.213 0.000 0.768 400 A CB -0.348 18.583 19.000 -0.116 0.000 0.790 400 A HN 0.491 nan 8.150 nan 0.000 0.478 401 G N -2.342 106.182 108.800 -0.459 0.000 2.179 401 G HA2 -0.010 3.943 3.960 -0.012 0.000 0.220 401 G HA3 -0.010 3.943 3.960 -0.012 0.000 0.220 401 G C 0.668 175.140 174.900 -0.713 0.000 0.990 401 G CA 0.089 44.891 45.100 -0.497 0.000 0.646 401 G HN 1.390 nan 8.290 nan 0.000 0.517 402 G N 0.057 108.231 108.800 -1.043 0.000 2.442 402 G HA2 0.527 4.480 3.960 -0.012 0.000 0.249 402 G HA3 0.527 4.480 3.960 -0.012 0.000 0.249 402 G C 0.045 174.018 174.900 -1.545 0.000 1.263 402 G CA -0.189 43.985 45.100 -1.542 0.000 0.846 402 G HN 0.349 nan 8.290 nan 0.000 0.555 403 R N 0.675 120.628 120.500 -0.913 0.000 2.750 403 R HA 0.282 4.614 4.340 -0.012 0.000 0.281 403 R C -1.204 175.088 176.300 -0.014 0.000 0.972 403 R CA -0.788 55.069 56.100 -0.404 0.000 0.912 403 R CB 1.741 31.940 30.300 -0.167 0.000 1.187 403 R HN 0.636 nan 8.270 nan 0.000 0.464 404 W N 2.270 123.760 121.300 0.317 0.000 2.315 404 W HA 0.443 5.094 4.660 -0.015 0.000 0.316 404 W C 0.469 177.087 176.519 0.165 0.000 1.211 404 W CA -0.393 57.115 57.345 0.272 0.000 1.201 404 W CB 0.457 30.020 29.460 0.172 0.000 1.184 404 W HN 0.269 nan 8.180 nan 0.000 0.544 405 I N 4.462 125.246 120.570 0.358 0.000 2.315 405 I HA 0.231 4.394 4.170 -0.012 0.000 0.291 405 I C -0.380 175.788 176.117 0.086 0.000 1.006 405 I CA -0.672 60.725 61.300 0.161 0.000 1.265 405 I CB 0.385 38.454 38.000 0.114 0.000 1.387 405 I HN 0.121 nan 8.210 nan 0.000 0.475 406 L N 6.737 127.890 121.223 -0.116 0.000 2.330 406 L HA 0.336 4.669 4.340 -0.012 0.000 0.271 406 L C -0.037 176.779 176.870 -0.089 0.000 1.013 406 L CA -0.223 54.488 54.840 -0.215 0.000 0.816 406 L CB 1.295 43.105 42.059 -0.416 0.000 1.287 406 L HN 0.547 nan 8.230 nan 0.000 0.435 407 Y N -0.149 120.108 120.300 -0.070 0.000 2.641 407 Y HA 0.692 5.242 4.550 -0.001 0.000 0.248 407 Y C -0.485 175.359 175.900 -0.093 0.000 1.170 407 Y CA -0.818 57.273 58.100 -0.015 0.000 1.201 407 Y CB 0.152 38.641 38.460 0.049 0.000 1.232 407 Y HN 0.075 nan 8.280 nan 0.000 0.537 408 V N 3.896 123.516 119.914 -0.491 0.000 2.525 408 V HA 0.322 4.434 4.120 -0.012 0.000 0.299 408 V C -1.754 174.201 176.094 -0.232 0.000 1.034 408 V CA -1.451 60.528 62.300 -0.536 0.000 0.863 408 V CB 2.542 33.542 31.823 -1.372 0.000 0.999 408 V HN 0.015 nan 8.190 nan 0.000 0.423 409 P HA 0.225 nan 4.420 nan 0.000 0.245 409 P C 0.035 177.332 177.300 -0.005 0.000 1.206 409 P CA 0.512 63.557 63.100 -0.091 0.000 0.781 409 P CB 0.984 32.646 31.700 -0.063 0.000 0.994 410 E N -1.066 119.161 120.200 0.044 0.000 2.412 410 E HA 0.259 4.601 4.350 -0.012 0.000 0.279 410 E C -0.985 175.756 176.600 0.234 0.000 0.984 410 E CA -1.030 55.431 56.400 0.101 0.000 0.788 410 E CB 2.596 32.314 29.700 0.031 0.000 1.277 410 E HN -0.328 nan 8.360 nan 0.000 0.455 411 V N 4.049 124.089 119.914 0.210 0.000 2.521 411 V HA 0.206 4.319 4.120 -0.012 0.000 0.286 411 V C 0.124 176.382 176.094 0.272 0.000 1.034 411 V CA 0.442 62.874 62.300 0.220 0.000 1.045 411 V CB -0.164 31.753 31.823 0.157 0.000 0.974 411 V HN 0.602 nan 8.190 nan 0.000 0.480 412 H N 3.808 122.918 119.070 0.068 0.000 3.003 412 H HA 0.606 5.155 4.556 -0.012 0.000 0.327 412 H C -1.593 173.797 175.328 0.103 0.000 1.353 412 H CA -1.309 54.780 56.048 0.068 0.000 1.142 412 H CB 1.442 31.236 29.762 0.054 0.000 1.864 412 H HN 0.430 nan 8.280 nan 0.000 0.529 413 I N 1.881 122.511 120.570 0.100 0.000 2.530 413 I HA 0.575 4.738 4.170 -0.012 0.000 0.297 413 I C 0.098 176.326 176.117 0.185 0.000 1.011 413 I CA -0.704 60.664 61.300 0.113 0.000 1.107 413 I CB 1.992 40.084 38.000 0.155 0.000 1.285 413 I HN 0.714 nan 8.210 nan 0.000 0.436 414 R N 0.000 120.639 120.500 0.231 0.000 2.786 414 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 414 R CA 0.000 56.272 56.100 0.286 0.000 0.921 414 R CB 0.000 30.463 30.300 0.272 0.000 0.687 414 R HN 0.000 nan 8.270 nan 0.000 0.535