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 3oix_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSTHTTIGSF DFDNCLMNAA GVYCMTREEL AAIDHSEAGS FVTXTGTLEE DATA SEQUENCE RAGNPQPRYA DTKLGSINSM GLPNLGINYY LDYVTELQKQ PDSKNHFLSL DATA SEQUENCE VGMSPEETHT ILXMVEASKY QGLVELNLSC PNVPGXPQIA YDFETTDQIL DATA SEQUENCE SEVFTYFTKP LGIKLPPYFD IVHFDQAAAI FNXYPLTFVN CINSIGNGLV DATA SEQUENCE IEDETVVIXP KNGFGGIGGD YVKPTALANV HAFYKRLNPS IQIIGTGGVX DATA SEQUENCE TGRDAFEHIL CGASMVQIGT ALHQEGPQIF KRITKELXAI MTEKGYETLE DATA SEQUENCE DFRGKLNAMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.139 176.094 0.075 0.000 1.182 2 V CA 0.000 62.342 62.300 0.070 0.000 1.235 2 V CB 0.000 31.864 31.823 0.069 0.000 1.184 3 S N 2.421 118.178 115.700 0.094 0.000 2.521 3 S HA 0.694 5.163 4.470 -0.002 0.000 0.295 3 S C 0.563 175.267 174.600 0.172 0.000 1.098 3 S CA 0.299 58.556 58.200 0.094 0.000 0.999 3 S CB 1.988 65.176 63.200 -0.019 0.000 1.034 3 S HN 1.134 nan 8.310 nan 0.000 0.483 4 T N 0.841 115.529 114.554 0.223 0.000 3.176 4 T HA 0.330 4.679 4.350 -0.002 0.000 0.263 4 T C 0.528 175.372 174.700 0.240 0.000 1.021 4 T CA -0.239 61.992 62.100 0.219 0.000 0.905 4 T CB -0.628 68.352 68.868 0.187 0.000 1.057 4 T HN 0.736 nan 8.240 nan 0.000 0.558 5 H N 1.212 120.332 119.070 0.083 0.000 2.913 5 H HA 0.359 4.914 4.556 -0.002 0.000 0.365 5 H C 0.241 175.622 175.328 0.088 0.000 1.155 5 H CA 0.552 56.651 56.048 0.085 0.000 1.417 5 H CB 0.809 30.609 29.762 0.063 0.000 1.386 5 H HN 0.260 nan 8.280 nan 0.000 0.614 6 T N 0.201 114.881 114.554 0.209 0.000 2.711 6 T HA 0.316 4.664 4.350 -0.002 0.000 0.302 6 T C -1.232 173.628 174.700 0.266 0.000 1.373 6 T CA -0.558 61.649 62.100 0.179 0.000 1.000 6 T CB 1.614 70.547 68.868 0.108 0.000 1.483 6 T HN 0.803 nan 8.240 nan 0.000 0.499 7 T N 0.451 115.149 114.554 0.241 0.000 2.903 7 T HA 0.784 5.133 4.350 -0.002 0.000 0.299 7 T C -1.410 173.484 174.700 0.323 0.000 1.093 7 T CA -0.818 61.459 62.100 0.293 0.000 1.002 7 T CB 1.345 70.299 68.868 0.142 0.000 1.127 7 T HN 0.473 nan 8.240 nan 0.000 0.488 8 I N 2.215 123.065 120.570 0.466 0.000 2.468 8 I HA 0.572 4.740 4.170 -0.002 0.000 0.285 8 I C 1.321 177.666 176.117 0.380 0.000 1.039 8 I CA 0.266 61.789 61.300 0.371 0.000 1.074 8 I CB 0.650 38.872 38.000 0.370 0.000 1.228 8 I HN 1.276 nan 8.210 nan 0.000 0.436 9 G N 5.780 114.750 108.800 0.284 0.000 2.611 9 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.301 9 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.301 9 G C 0.614 175.576 174.900 0.104 0.000 1.233 9 G CA 0.698 45.937 45.100 0.231 0.000 0.993 9 G HN 0.855 nan 8.290 nan 0.000 0.553 10 S N -0.078 115.587 115.700 -0.060 0.000 2.614 10 S HA 0.580 5.049 4.470 -0.002 0.000 0.230 10 S C 0.237 174.539 174.600 -0.495 0.000 0.952 10 S CA -0.003 58.017 58.200 -0.300 0.000 0.949 10 S CB -0.098 62.853 63.200 -0.415 0.000 0.786 10 S HN 0.556 nan 8.310 nan 0.000 0.478 11 F N 2.042 121.909 119.950 -0.138 0.000 2.443 11 F HA 0.504 5.030 4.527 -0.002 0.000 0.335 11 F C 0.572 176.090 175.800 -0.469 0.000 1.104 11 F CA -1.109 56.687 58.000 -0.341 0.000 1.013 11 F CB 0.977 39.721 39.000 -0.427 0.000 1.136 11 F HN 0.065 nan 8.300 nan 0.000 0.470 12 D N 2.317 122.462 120.400 -0.425 0.000 2.229 12 D HA 0.445 5.084 4.640 -0.002 0.000 0.249 12 D C -1.046 174.755 176.300 -0.832 0.000 1.027 12 D CA -0.000 53.758 54.000 -0.403 0.000 0.923 12 D CB 1.898 42.578 40.800 -0.199 0.000 1.174 12 D HN 0.206 nan 8.370 nan 0.000 0.443 13 F N 0.194 120.089 119.950 -0.091 0.000 2.569 13 F HA 0.152 4.678 4.527 -0.002 0.000 0.312 13 F C 1.079 176.672 175.800 -0.345 0.000 1.109 13 F CA -0.866 57.033 58.000 -0.169 0.000 0.919 13 F CB 1.617 40.553 39.000 -0.106 0.000 1.211 13 F HN 0.060 nan 8.300 nan 0.000 0.446 14 D N 0.453 120.683 120.400 -0.282 0.000 2.310 14 D HA -0.068 4.571 4.640 -0.002 0.000 0.212 14 D C 0.257 176.332 176.300 -0.376 0.000 0.965 14 D CA 1.378 54.971 54.000 -0.679 0.000 0.879 14 D CB 0.117 40.733 40.800 -0.308 0.000 0.921 14 D HN 0.339 nan 8.370 nan 0.000 0.510 15 N N -1.133 117.501 118.700 -0.109 0.000 2.610 15 N HA 0.099 4.837 4.740 -0.002 0.000 0.264 15 N C -0.729 174.776 175.510 -0.009 0.000 1.348 15 N CA -0.754 52.290 53.050 -0.010 0.000 0.819 15 N CB 1.453 39.931 38.487 -0.015 0.000 1.521 15 N HN -0.051 nan 8.380 nan 0.000 0.497 16 C N 0.677 119.982 119.300 0.007 0.000 2.647 16 C HA 0.649 5.107 4.460 -0.002 0.000 0.296 16 C C -0.371 174.588 174.990 -0.053 0.000 1.403 16 C CA -0.742 58.252 59.018 -0.040 0.000 1.781 16 C CB -1.971 25.775 27.740 0.009 0.000 2.464 16 C HN 0.359 nan 8.230 nan 0.000 0.559 17 L N 2.111 123.310 121.223 -0.041 0.000 2.381 17 L HA 0.878 5.216 4.340 -0.002 0.000 0.268 17 L C -0.228 176.578 176.870 -0.105 0.000 0.997 17 L CA -0.632 54.222 54.840 0.023 0.000 0.818 17 L CB 1.934 44.120 42.059 0.212 0.000 1.310 17 L HN 0.516 nan 8.230 nan 0.000 0.416 18 M N 0.626 120.225 119.600 -0.003 0.000 3.084 18 M HA 0.452 4.931 4.480 -0.002 0.000 0.273 18 M C -1.468 174.968 176.300 0.225 0.000 1.242 18 M CA -1.021 54.202 55.300 -0.128 0.000 0.819 18 M CB 1.745 34.217 32.600 -0.213 0.000 1.625 18 M HN 0.490 nan 8.290 nan 0.000 0.493 19 N N 1.146 119.992 118.700 0.243 0.000 2.482 19 N HA 0.457 5.196 4.740 -0.002 0.000 0.260 19 N C -0.858 174.709 175.510 0.096 0.000 1.236 19 N CA -0.054 53.162 53.050 0.276 0.000 0.938 19 N CB 1.044 39.704 38.487 0.288 0.000 1.128 19 N HN 0.859 nan 8.380 nan 0.000 0.448 20 A N 0.774 123.642 122.820 0.079 0.000 2.327 20 A HA 0.592 4.911 4.320 -0.002 0.000 0.283 20 A C 0.490 178.099 177.584 0.041 0.000 1.127 20 A CA -0.498 51.552 52.037 0.021 0.000 0.810 20 A CB 0.019 19.032 19.000 0.022 0.000 1.066 20 A HN 0.998 nan 8.150 nan 0.000 0.492 21 A N 0.882 123.709 122.820 0.011 0.000 2.587 21 A HA 0.442 4.761 4.320 -0.002 0.000 0.235 21 A C 1.635 179.231 177.584 0.020 0.000 1.044 21 A CA 1.087 53.132 52.037 0.013 0.000 0.754 21 A CB -0.694 18.306 19.000 -0.001 0.000 0.968 21 A HN 2.760 nan 8.150 nan 0.000 0.509 22 G N 0.638 109.444 108.800 0.010 0.000 2.258 22 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.233 22 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.233 22 G C 0.179 175.113 174.900 0.058 0.000 1.006 22 G CA 0.137 45.248 45.100 0.017 0.000 0.620 22 G HN 1.592 nan 8.290 nan 0.000 0.511 23 V N 0.454 120.425 119.914 0.096 0.000 2.398 23 V HA 0.609 4.728 4.120 -0.002 0.000 0.286 23 V C 0.602 176.818 176.094 0.203 0.000 1.026 23 V CA 0.017 62.413 62.300 0.160 0.000 0.868 23 V CB 1.031 32.968 31.823 0.191 0.000 0.982 23 V HN 0.742 nan 8.190 nan 0.000 0.443 24 Y N 3.998 124.307 120.300 0.014 0.000 3.168 24 Y HA -0.306 4.243 4.550 -0.002 0.000 0.207 24 Y C 0.971 176.865 175.900 -0.011 0.000 1.280 24 Y CA 0.996 59.092 58.100 -0.008 0.000 1.235 24 Y CB -0.697 37.776 38.460 0.022 0.000 1.370 24 Y HN 0.906 nan 8.280 nan 0.000 0.537 25 C N -2.457 116.842 119.300 -0.002 0.000 3.774 25 C HA 0.306 4.765 4.460 -0.002 0.000 0.290 25 C C 1.647 176.642 174.990 0.009 0.000 2.291 25 C CA -0.123 58.886 59.018 -0.016 0.000 1.609 25 C CB -1.026 26.711 27.740 -0.004 0.000 3.321 25 C HN 0.608 nan 8.230 nan 0.000 0.449 26 M N 3.869 123.456 119.600 -0.022 0.000 2.117 26 M HA 0.072 4.551 4.480 -0.002 0.000 0.262 26 M C 1.113 177.493 176.300 0.133 0.000 1.065 26 M CA 2.640 57.965 55.300 0.042 0.000 1.114 26 M CB -0.276 32.289 32.600 -0.059 0.000 1.361 26 M HN 0.716 nan 8.290 nan 0.000 0.408 27 T N -3.344 111.228 114.554 0.030 0.000 2.926 27 T HA 0.463 4.812 4.350 -0.002 0.000 0.289 27 T C 0.795 175.467 174.700 -0.048 0.000 1.054 27 T CA -0.868 61.258 62.100 0.043 0.000 1.015 27 T CB 1.385 70.218 68.868 -0.059 0.000 1.167 27 T HN 0.281 nan 8.240 nan 0.000 0.526 28 R N 0.182 120.576 120.500 -0.176 0.000 2.117 28 R HA -0.125 4.213 4.340 -0.002 0.000 0.243 28 R C 2.014 178.119 176.300 -0.324 0.000 1.143 28 R CA 1.904 57.617 56.100 -0.646 0.000 0.968 28 R CB -0.311 29.493 30.300 -0.826 0.000 0.863 28 R HN 0.698 nan 8.270 nan 0.000 0.444 29 E N 0.423 120.527 120.200 -0.160 0.000 2.047 29 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 29 E C 1.792 178.383 176.600 -0.014 0.000 0.987 29 E CA 1.202 57.562 56.400 -0.067 0.000 0.799 29 E CB -0.031 29.633 29.700 -0.059 0.000 0.752 29 E HN 0.368 nan 8.360 nan 0.000 0.449 30 E N 0.364 120.523 120.200 -0.069 0.000 2.077 30 E HA -0.151 4.197 4.350 -0.002 0.000 0.193 30 E C 2.131 178.793 176.600 0.103 0.000 0.989 30 E CA 0.785 57.171 56.400 -0.025 0.000 0.800 30 E CB -0.164 29.351 29.700 -0.309 0.000 0.746 30 E HN 0.202 nan 8.360 nan 0.000 0.452 31 L N 0.619 121.789 121.223 -0.088 0.000 2.012 31 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 31 L C 2.637 179.488 176.870 -0.032 0.000 1.073 31 L CA 1.091 55.731 54.840 -0.332 0.000 0.748 31 L CB -0.556 41.135 42.059 -0.612 0.000 0.891 31 L HN 0.158 nan 8.230 nan 0.000 0.431 32 A N 0.031 122.937 122.820 0.143 0.000 1.933 32 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 32 A C 2.536 180.368 177.584 0.413 0.000 1.175 32 A CA 1.753 53.995 52.037 0.342 0.000 0.628 32 A CB -0.686 18.506 19.000 0.321 0.000 0.814 32 A HN 0.419 nan 8.150 nan 0.000 0.444 33 A N 0.005 123.003 122.820 0.296 0.000 1.933 33 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 33 A C 1.989 179.729 177.584 0.259 0.000 1.175 33 A CA 1.622 53.832 52.037 0.289 0.000 0.628 33 A CB -0.476 18.717 19.000 0.322 0.000 0.814 33 A HN 0.421 nan 8.150 nan 0.000 0.444 34 I N 0.245 120.965 120.570 0.251 0.000 2.226 34 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 34 I C 1.943 178.178 176.117 0.197 0.000 1.100 34 I CA 1.720 63.145 61.300 0.209 0.000 1.374 34 I CB -1.526 36.626 38.000 0.253 0.000 1.057 34 I HN 0.255 nan 8.210 nan 0.000 0.413 35 D N -0.090 120.488 120.400 0.297 0.000 2.218 35 D HA -0.169 4.470 4.640 -0.002 0.000 0.204 35 D C 1.979 178.255 176.300 -0.040 0.000 0.976 35 D CA 1.118 55.233 54.000 0.191 0.000 0.853 35 D CB -0.020 40.918 40.800 0.231 0.000 0.939 35 D HN 0.412 nan 8.370 nan 0.000 0.481 36 H N -1.050 118.106 119.070 0.144 0.000 2.586 36 H HA 0.194 4.749 4.556 -0.002 0.000 0.273 36 H C 1.015 176.393 175.328 0.084 0.000 0.997 36 H CA 0.069 56.179 56.048 0.104 0.000 1.177 36 H CB 0.424 30.247 29.762 0.102 0.000 1.471 36 H HN 0.090 nan 8.280 nan 0.000 0.538 37 S N 0.179 115.976 115.700 0.162 0.000 2.646 37 S HA 0.098 4.566 4.470 -0.002 0.000 0.273 37 S C 1.116 175.755 174.600 0.064 0.000 1.168 37 S CA -0.663 57.617 58.200 0.134 0.000 1.013 37 S CB 1.419 64.736 63.200 0.196 0.000 1.098 37 S HN 0.243 nan 8.310 nan 0.000 0.544 38 E N 0.308 120.563 120.200 0.093 0.000 2.502 38 E HA 0.180 4.529 4.350 -0.002 0.000 0.194 38 E C 0.724 177.277 176.600 -0.078 0.000 1.062 38 E CA 0.154 56.586 56.400 0.052 0.000 0.867 38 E CB -0.140 29.630 29.700 0.117 0.000 0.888 38 E HN 0.693 nan 8.360 nan 0.000 0.510 39 A N 0.664 123.264 122.820 -0.367 0.000 2.561 39 A HA 0.157 4.476 4.320 -0.002 0.000 0.234 39 A C 1.391 178.783 177.584 -0.321 0.000 1.055 39 A CA 0.646 52.223 52.037 -0.767 0.000 0.756 39 A CB 0.357 18.439 19.000 -1.531 0.000 0.986 39 A HN 0.293 nan 8.150 nan 0.000 0.505 40 G N -0.054 108.600 108.800 -0.244 0.000 2.813 40 G HA2 0.368 4.327 3.960 -0.002 0.000 0.209 40 G HA3 0.368 4.327 3.960 -0.002 0.000 0.209 40 G C 0.522 175.422 174.900 -0.000 0.000 1.150 40 G CA 1.069 46.115 45.100 -0.090 0.000 0.785 40 G HN 1.216 nan 8.290 nan 0.000 0.535 41 S N -1.515 114.140 115.700 -0.075 0.000 2.656 41 S HA 0.611 5.080 4.470 -0.002 0.000 0.265 41 S C -2.008 172.650 174.600 0.096 0.000 1.132 41 S CA -0.805 57.415 58.200 0.034 0.000 0.819 41 S CB 0.462 63.708 63.200 0.076 0.000 1.119 41 S HN 0.703 nan 8.310 nan 0.000 0.476 42 F N 0.322 120.456 119.950 0.306 0.000 2.613 42 F HA 0.902 5.427 4.527 -0.002 0.000 0.314 42 F C -0.892 175.047 175.800 0.232 0.000 1.075 42 F CA -1.236 56.865 58.000 0.168 0.000 0.945 42 F CB 0.984 40.053 39.000 0.114 0.000 1.310 42 F HN 0.468 nan 8.300 nan 0.000 0.467 43 V N 2.143 122.358 119.914 0.501 0.000 2.555 43 V HA 0.656 4.775 4.120 -0.002 0.000 0.302 43 V C 0.105 176.385 176.094 0.310 0.000 1.038 43 V CA 0.146 62.690 62.300 0.406 0.000 0.887 43 V CB 1.616 33.523 31.823 0.140 0.000 0.991 43 V HN 1.324 nan 8.190 nan 0.000 0.434 47 G N 2.353 111.072 108.800 -0.135 0.000 2.348 47 G HA2 0.632 4.591 3.960 -0.002 0.000 0.312 47 G HA3 0.632 4.591 3.960 -0.002 0.000 0.312 47 G C 0.225 175.143 174.900 0.030 0.000 1.126 47 G CA -0.467 44.630 45.100 -0.006 0.000 0.865 47 G HN 0.799 nan 8.290 nan 0.000 0.474 48 T N 0.401 114.986 114.554 0.050 0.000 2.948 48 T HA 0.342 4.691 4.350 -0.002 0.000 0.285 48 T C 1.467 176.196 174.700 0.048 0.000 1.019 48 T CA -0.741 61.377 62.100 0.029 0.000 1.013 48 T CB 1.389 70.265 68.868 0.012 0.000 1.117 48 T HN 0.231 nan 8.240 nan 0.000 0.533 49 L N 0.246 121.486 121.223 0.029 0.000 2.043 49 L HA 0.086 4.425 4.340 -0.002 0.000 0.212 49 L C 0.758 177.649 176.870 0.036 0.000 1.075 49 L CA 1.880 56.740 54.840 0.033 0.000 0.752 49 L CB -0.764 41.306 42.059 0.019 0.000 0.891 49 L HN 0.827 nan 8.230 nan 0.000 0.432 50 E N -1.016 119.199 120.200 0.026 0.000 2.299 50 E HA 0.271 4.620 4.350 -0.002 0.000 0.265 50 E C -0.691 175.919 176.600 0.017 0.000 0.911 50 E CA -0.756 55.655 56.400 0.019 0.000 0.789 50 E CB 1.250 30.955 29.700 0.008 0.000 1.246 50 E HN 0.295 nan 8.360 nan 0.000 0.427 51 E N 2.109 122.311 120.200 0.003 0.000 2.404 51 E HA 0.214 4.562 4.350 -0.002 0.000 0.261 51 E C -0.607 175.986 176.600 -0.011 0.000 1.074 51 E CA -0.072 56.323 56.400 -0.008 0.000 0.917 51 E CB 0.969 30.641 29.700 -0.047 0.000 0.965 51 E HN 0.285 nan 8.360 nan 0.000 0.433 52 R N 1.048 121.541 120.500 -0.011 0.000 2.686 52 R HA 0.426 4.765 4.340 -0.002 0.000 0.283 52 R C 0.003 176.291 176.300 -0.020 0.000 0.978 52 R CA -0.214 55.878 56.100 -0.013 0.000 0.897 52 R CB 1.868 32.165 30.300 -0.006 0.000 1.192 52 R HN 0.715 nan 8.270 nan 0.000 0.457 53 A N 1.697 124.505 122.820 -0.020 0.000 2.021 53 A HA 0.340 4.659 4.320 -0.002 0.000 0.216 53 A C 0.980 178.554 177.584 -0.016 0.000 1.163 53 A CA 1.122 53.145 52.037 -0.023 0.000 0.676 53 A CB -0.387 18.601 19.000 -0.021 0.000 0.818 53 A HN 1.012 nan 8.150 nan 0.000 0.453 54 G N -0.563 108.231 108.800 -0.011 0.000 2.681 54 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.220 54 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.220 54 G C -0.598 174.301 174.900 -0.002 0.000 1.353 54 G CA -0.212 44.885 45.100 -0.005 0.000 0.872 54 G HN 0.526 nan 8.290 nan 0.000 0.557 55 N N 1.897 120.600 118.700 0.005 0.000 2.445 55 N HA 0.569 5.308 4.740 -0.002 0.000 0.264 55 N C -1.932 173.584 175.510 0.010 0.000 1.227 55 N CA -0.846 52.209 53.050 0.008 0.000 0.963 55 N CB 0.340 38.835 38.487 0.013 0.000 1.188 55 N HN 0.520 nan 8.380 nan 0.000 0.491 56 P HA 0.018 nan 4.420 nan 0.000 0.269 56 P C -0.533 176.777 177.300 0.018 0.000 1.215 56 P CA -0.004 63.102 63.100 0.010 0.000 0.780 56 P CB 0.691 32.397 31.700 0.009 0.000 0.898 57 Q N 1.749 121.560 119.800 0.017 0.000 2.260 57 Q HA 0.384 4.723 4.340 -0.002 0.000 0.238 57 Q C -1.716 174.298 176.000 0.024 0.000 0.948 57 Q CA -1.456 54.363 55.803 0.026 0.000 0.895 57 Q CB -0.156 28.596 28.738 0.023 0.000 1.218 57 Q HN 0.456 nan 8.270 nan 0.000 0.470 58 P HA 0.272 nan 4.420 nan 0.000 0.279 58 P C -0.583 176.750 177.300 0.055 0.000 1.239 58 P CA -0.313 62.817 63.100 0.051 0.000 0.789 58 P CB 0.783 32.516 31.700 0.056 0.000 0.933 59 R N 0.693 121.242 120.500 0.081 0.000 2.508 59 R HA 0.333 4.671 4.340 -0.002 0.000 0.300 59 R C -0.451 175.924 176.300 0.124 0.000 0.970 59 R CA -0.467 55.679 56.100 0.077 0.000 1.102 59 R CB -0.046 30.294 30.300 0.068 0.000 1.246 59 R HN 0.417 nan 8.270 nan 0.000 0.539 60 Y N 0.601 120.889 120.300 -0.019 0.000 2.442 60 Y HA 0.636 5.185 4.550 -0.003 0.000 0.330 60 Y C -1.879 174.001 175.900 -0.034 0.000 1.100 60 Y CA -1.223 56.848 58.100 -0.048 0.000 1.034 60 Y CB 2.018 40.435 38.460 -0.072 0.000 1.285 60 Y HN 0.107 nan 8.280 nan 0.000 0.440 61 A N 4.767 127.284 122.820 -0.505 0.000 2.515 61 A HA 0.636 4.955 4.320 -0.002 0.000 0.298 61 A C -1.585 175.735 177.584 -0.440 0.000 1.059 61 A CA -0.806 51.078 52.037 -0.255 0.000 0.698 61 A CB 1.457 20.379 19.000 -0.129 0.000 1.289 61 A HN 0.692 nan 8.150 nan 0.000 0.404 62 D N 0.454 120.788 120.400 -0.110 0.000 2.340 62 D HA 0.722 5.360 4.640 -0.002 0.000 0.251 62 D C -0.171 176.121 176.300 -0.014 0.000 1.080 62 D CA 0.412 54.387 54.000 -0.041 0.000 0.971 62 D CB 1.892 42.766 40.800 0.124 0.000 1.137 62 D HN 0.446 nan 8.370 nan 0.000 0.475 63 T N 0.160 114.726 114.554 0.020 0.000 2.841 63 T HA 0.158 4.506 4.350 -0.002 0.000 0.296 63 T C 1.047 175.760 174.700 0.021 0.000 1.166 63 T CA -0.697 61.430 62.100 0.044 0.000 1.007 63 T CB 1.882 70.830 68.868 0.133 0.000 1.253 63 T HN 0.114 nan 8.240 nan 0.000 0.511 64 K N 0.805 121.208 120.400 0.005 0.000 2.209 64 K HA 0.065 4.384 4.320 -0.002 0.000 0.204 64 K C 1.572 178.121 176.600 -0.084 0.000 1.048 64 K CA 1.168 57.440 56.287 -0.026 0.000 0.940 64 K CB -0.092 32.392 32.500 -0.026 0.000 0.729 64 K HN 0.432 nan 8.250 nan 0.000 0.451 65 L N -1.236 119.892 121.223 -0.159 0.000 2.515 65 L HA 0.144 4.482 4.340 -0.002 0.000 0.223 65 L C 1.332 177.969 176.870 -0.388 0.000 1.079 65 L CA 0.304 54.900 54.840 -0.407 0.000 0.857 65 L CB 0.462 42.014 42.059 -0.845 0.000 1.050 65 L HN 0.253 nan 8.230 nan 0.000 0.476 66 G N -0.585 108.159 108.800 -0.093 0.000 2.565 66 G HA2 0.317 4.276 3.960 -0.002 0.000 0.142 66 G HA3 0.317 4.276 3.960 -0.002 0.000 0.142 66 G C -1.380 173.591 174.900 0.119 0.000 1.181 66 G CA 0.448 45.603 45.100 0.092 0.000 1.066 66 G HN 0.081 nan 8.290 nan 0.000 0.530 67 S N -1.277 114.480 115.700 0.094 0.000 2.607 67 S HA 0.799 5.268 4.470 -0.002 0.000 0.273 67 S C -1.283 173.191 174.600 -0.210 0.000 1.148 67 S CA -0.604 57.493 58.200 -0.173 0.000 0.833 67 S CB 2.072 65.086 63.200 -0.309 0.000 1.130 67 S HN 1.468 nan 8.310 nan 0.000 0.470 68 I N 2.072 122.414 120.570 -0.379 0.000 2.619 68 I HA 0.573 4.741 4.170 -0.002 0.000 0.292 68 I C -1.776 174.146 176.117 -0.324 0.000 1.100 68 I CA -0.566 60.567 61.300 -0.278 0.000 1.043 68 I CB 1.700 39.563 38.000 -0.229 0.000 1.239 68 I HN 1.039 nan 8.210 nan 0.000 0.420 69 N N 4.149 122.750 118.700 -0.164 0.000 2.494 69 N HA 0.298 5.037 4.740 -0.002 0.000 0.270 69 N C -1.954 173.549 175.510 -0.011 0.000 1.285 69 N CA -0.564 52.444 53.050 -0.069 0.000 0.812 69 N CB 2.265 40.777 38.487 0.042 0.000 1.557 69 N HN 0.388 nan 8.380 nan 0.000 0.487 70 S N 1.619 117.331 115.700 0.020 0.000 2.293 70 S HA 0.235 4.703 4.470 -0.002 0.000 0.154 70 S C 0.853 175.472 174.600 0.032 0.000 1.602 70 S CA -0.624 57.590 58.200 0.024 0.000 1.260 70 S CB -0.010 63.205 63.200 0.026 0.000 1.270 70 S HN 0.536 nan 8.310 nan 0.000 0.416 71 M N 1.612 121.233 119.600 0.036 0.000 2.200 71 M HA 0.172 4.650 4.480 -0.002 0.000 0.265 71 M C 1.828 178.138 176.300 0.016 0.000 1.066 71 M CA 1.625 56.946 55.300 0.035 0.000 1.127 71 M CB -1.447 31.174 32.600 0.036 0.000 1.379 71 M HN 0.943 nan 8.290 nan 0.000 0.420 72 G N 1.029 109.833 108.800 0.008 0.000 2.160 72 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.244 72 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.244 72 G C 0.343 175.240 174.900 -0.006 0.000 1.022 72 G CA 0.142 45.242 45.100 -0.001 0.000 0.741 72 G HN 0.518 nan 8.290 nan 0.000 0.508 73 L N -1.821 119.397 121.223 -0.008 0.000 3.597 73 L HA -0.123 4.216 4.340 -0.002 0.000 0.440 73 L C -1.430 175.434 176.870 -0.011 0.000 1.277 73 L CA 0.472 55.303 54.840 -0.015 0.000 0.852 73 L CB -1.266 40.781 42.059 -0.020 0.000 1.708 73 L HN 0.414 nan 8.230 nan 0.000 0.885 74 P HA 0.173 nan 4.420 nan 0.000 0.276 74 P C -0.519 176.779 177.300 -0.003 0.000 1.230 74 P CA 0.296 63.391 63.100 -0.009 0.000 0.776 74 P CB 1.173 32.866 31.700 -0.012 0.000 0.888 75 N N 2.328 121.036 118.700 0.014 0.000 3.127 75 N HA 0.079 4.817 4.740 -0.002 0.000 0.239 75 N C -0.347 175.199 175.510 0.059 0.000 1.407 75 N CA -0.721 52.380 53.050 0.084 0.000 0.891 75 N CB 0.486 39.036 38.487 0.105 0.000 1.447 75 N HN 0.109 nan 8.380 nan 0.000 0.507 76 L N 0.327 121.577 121.223 0.046 0.000 2.645 76 L HA 0.302 4.641 4.340 -0.002 0.000 0.235 76 L C 1.038 177.826 176.870 -0.136 0.000 1.150 76 L CA 0.630 55.293 54.840 -0.295 0.000 0.911 76 L CB -1.101 40.332 42.059 -1.043 0.000 1.077 76 L HN 0.981 nan 8.230 nan 0.000 0.438 77 G N 0.136 109.002 108.800 0.110 0.000 2.719 77 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.686 77 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.686 77 G C 0.116 175.162 174.900 0.243 0.000 1.201 77 G CA -0.307 44.869 45.100 0.127 0.000 0.768 77 G HN -0.021 nan 8.290 nan 0.000 0.629 78 I N 1.446 122.143 120.570 0.212 0.000 2.208 78 I HA -0.125 4.043 4.170 -0.002 0.000 0.245 78 I C 2.230 178.471 176.117 0.206 0.000 1.097 78 I CA 2.499 63.946 61.300 0.245 0.000 1.363 78 I CB -0.632 37.452 38.000 0.140 0.000 1.051 78 I HN 0.673 nan 8.210 nan 0.000 0.413 79 N N -0.939 117.838 118.700 0.128 0.000 2.137 79 N HA -0.307 4.432 4.740 -0.002 0.000 0.190 79 N C 1.873 177.423 175.510 0.066 0.000 1.017 79 N CA 1.865 54.967 53.050 0.086 0.000 0.859 79 N CB -0.500 38.025 38.487 0.063 0.000 1.002 79 N HN 0.542 nan 8.380 nan 0.000 0.428 80 Y N 0.270 120.498 120.300 -0.120 0.000 2.097 80 Y HA -0.312 4.237 4.550 -0.002 0.000 0.282 80 Y C 1.562 177.296 175.900 -0.277 0.000 1.152 80 Y CA 1.657 59.586 58.100 -0.285 0.000 1.136 80 Y CB -0.382 37.759 38.460 -0.531 0.000 0.975 80 Y HN 0.119 nan 8.280 nan 0.000 0.498 81 Y N -0.981 119.431 120.300 0.185 0.000 2.263 81 Y HA -0.163 4.386 4.550 -0.003 0.000 0.292 81 Y C 2.236 178.142 175.900 0.010 0.000 1.130 81 Y CA 1.029 59.194 58.100 0.108 0.000 1.179 81 Y CB -0.910 37.636 38.460 0.143 0.000 0.998 81 Y HN 0.241 nan 8.280 nan 0.000 0.532 82 L N 0.535 121.830 121.223 0.120 0.000 1.994 82 L HA -0.212 4.126 4.340 -0.002 0.000 0.208 82 L C 1.691 178.545 176.870 -0.025 0.000 1.071 82 L CA 1.991 56.825 54.840 -0.011 0.000 0.745 82 L CB -0.861 41.220 42.059 0.037 0.000 0.892 82 L HN 0.082 nan 8.230 nan 0.000 0.431 83 D N -1.513 118.887 120.400 -0.001 0.000 2.123 83 D HA -0.257 4.382 4.640 -0.002 0.000 0.196 83 D C 2.051 178.363 176.300 0.019 0.000 0.992 83 D CA 1.594 55.594 54.000 0.000 0.000 0.833 83 D CB -0.407 40.378 40.800 -0.025 0.000 0.954 83 D HN 0.453 nan 8.370 nan 0.000 0.455 84 Y N 1.778 121.979 120.300 -0.165 0.000 2.145 84 Y HA -0.219 4.329 4.550 -0.002 0.000 0.286 84 Y C 2.251 178.144 175.900 -0.011 0.000 1.145 84 Y CA 1.437 59.453 58.100 -0.140 0.000 1.148 84 Y CB -0.498 37.810 38.460 -0.253 0.000 0.981 84 Y HN -0.051 nan 8.280 nan 0.000 0.507 85 V N -3.779 116.067 119.914 -0.115 0.000 2.719 85 V HA -0.110 4.009 4.120 -0.002 0.000 0.252 85 V C 1.996 178.109 176.094 0.030 0.000 1.065 85 V CA 2.007 64.231 62.300 -0.126 0.000 1.086 85 V CB -1.317 30.410 31.823 -0.161 0.000 0.700 85 V HN 0.356 nan 8.190 nan 0.000 0.467 86 T N 1.168 115.744 114.554 0.038 0.000 2.708 86 T HA -0.212 4.137 4.350 -0.002 0.000 0.266 86 T C 1.815 176.562 174.700 0.078 0.000 1.037 86 T CA 2.222 64.419 62.100 0.161 0.000 1.146 86 T CB -0.291 68.651 68.868 0.124 0.000 0.865 86 T HN 0.850 nan 8.240 nan 0.000 0.435 87 E N 0.798 121.008 120.200 0.017 0.000 2.150 87 E HA -0.071 4.277 4.350 -0.002 0.000 0.193 87 E C 2.078 178.668 176.600 -0.017 0.000 0.985 87 E CA 0.708 57.113 56.400 0.008 0.000 0.814 87 E CB -0.257 29.458 29.700 0.026 0.000 0.752 87 E HN 0.454 nan 8.360 nan 0.000 0.466 88 L N 0.615 121.789 121.223 -0.082 0.000 2.291 88 L HA -0.131 4.207 4.340 -0.002 0.000 0.214 88 L C 2.652 179.523 176.870 0.002 0.000 1.120 88 L CA 0.835 55.638 54.840 -0.061 0.000 0.799 88 L CB -0.345 41.644 42.059 -0.117 0.000 0.925 88 L HN 0.224 nan 8.230 nan 0.000 0.446 89 Q N 0.335 120.151 119.800 0.028 0.000 2.096 89 Q HA -0.246 4.093 4.340 -0.002 0.000 0.204 89 Q C 2.157 178.156 176.000 -0.002 0.000 0.982 89 Q CA 1.618 57.431 55.803 0.016 0.000 0.850 89 Q CB -0.046 28.716 28.738 0.039 0.000 0.901 89 Q HN 0.503 nan 8.270 nan 0.000 0.422 90 K N 0.673 121.078 120.400 0.008 0.000 2.057 90 K HA -0.100 4.218 4.320 -0.002 0.000 0.207 90 K C 0.726 177.326 176.600 0.001 0.000 1.049 90 K CA 0.694 56.983 56.287 0.004 0.000 0.931 90 K CB -0.071 32.436 32.500 0.012 0.000 0.714 90 K HN 0.303 nan 8.250 nan 0.000 0.440 91 Q N 2.110 121.913 119.800 0.005 0.000 2.386 91 Q HA 0.029 4.367 4.340 -0.002 0.000 0.282 91 Q C -2.233 173.765 176.000 -0.003 0.000 1.050 91 Q CA -1.292 54.517 55.803 0.009 0.000 0.918 91 Q CB -0.188 28.563 28.738 0.022 0.000 1.266 91 Q HN 0.133 nan 8.270 nan 0.000 0.423 92 P HA -0.007 nan 4.420 nan 0.000 0.278 92 P C -0.727 176.567 177.300 -0.010 0.000 1.238 92 P CA -0.044 63.052 63.100 -0.007 0.000 0.794 92 P CB 0.617 32.319 31.700 0.003 0.000 0.955 93 D N -1.304 119.082 120.400 -0.024 0.000 2.870 93 D HA -0.123 4.516 4.640 -0.002 0.000 0.228 93 D C -0.207 176.062 176.300 -0.051 0.000 1.147 93 D CA 1.093 55.074 54.000 -0.031 0.000 0.757 93 D CB -2.089 38.706 40.800 -0.009 0.000 1.091 93 D HN 0.537 nan 8.370 nan 0.000 0.429 94 S N -0.529 115.131 115.700 -0.066 0.000 2.465 94 S HA 0.432 4.901 4.470 -0.002 0.000 0.279 94 S C 0.384 174.872 174.600 -0.186 0.000 1.201 94 S CA -0.739 57.406 58.200 -0.092 0.000 1.053 94 S CB 2.088 65.246 63.200 -0.069 0.000 0.953 94 S HN 0.094 nan 8.310 nan 0.000 0.488 95 K N 2.994 123.242 120.400 -0.254 0.000 2.202 95 K HA 0.165 4.484 4.320 -0.002 0.000 0.264 95 K C 0.002 176.148 176.600 -0.756 0.000 1.010 95 K CA -0.296 55.748 56.287 -0.405 0.000 0.940 95 K CB 0.324 32.642 32.500 -0.304 0.000 0.983 95 K HN 0.664 nan 8.250 nan 0.000 0.475 96 N N 0.873 119.203 118.700 -0.616 0.000 2.530 96 N HA 0.098 4.836 4.740 -0.002 0.000 0.273 96 N C -0.773 174.337 175.510 -0.667 0.000 1.173 96 N CA 0.035 52.706 53.050 -0.631 0.000 0.967 96 N CB 0.510 38.631 38.487 -0.609 0.000 1.109 96 N HN 0.430 nan 8.380 nan 0.000 0.453 97 H N -0.153 118.735 119.070 -0.303 0.000 2.864 97 H HA 0.506 5.061 4.556 -0.002 0.000 0.354 97 H C -1.162 174.015 175.328 -0.252 0.000 1.208 97 H CA -0.762 55.102 56.048 -0.307 0.000 1.191 97 H CB 1.241 30.641 29.762 -0.603 0.000 1.889 97 H HN 0.330 nan 8.280 nan 0.000 0.574 98 F N 1.118 121.136 119.950 0.114 0.000 2.467 98 F HA 0.270 4.795 4.527 -0.002 0.000 0.336 98 F C -0.718 175.188 175.800 0.178 0.000 1.123 98 F CA -0.792 57.288 58.000 0.134 0.000 0.964 98 F CB 1.384 40.417 39.000 0.055 0.000 1.136 98 F HN 0.179 nan 8.300 nan 0.000 0.447 99 L N 3.674 125.074 121.223 0.295 0.000 2.270 99 L HA 0.442 4.781 4.340 -0.002 0.000 0.286 99 L C 0.109 177.078 176.870 0.165 0.000 1.059 99 L CA 0.095 55.033 54.840 0.163 0.000 0.839 99 L CB 0.553 42.612 42.059 0.000 0.000 1.221 99 L HN 0.544 nan 8.230 nan 0.000 0.431 100 S N 5.635 121.401 115.700 0.111 0.000 2.523 100 S HA 0.749 5.218 4.470 -0.002 0.000 0.275 100 S C -0.515 174.079 174.600 -0.009 0.000 1.281 100 S CA -0.519 57.715 58.200 0.056 0.000 1.050 100 S CB 0.182 63.396 63.200 0.023 0.000 0.937 100 S HN 0.605 nan 8.310 nan 0.000 0.492 101 L N 3.076 124.292 121.223 -0.012 0.000 2.540 101 L HA 0.996 5.335 4.340 -0.002 0.000 0.256 101 L C -1.016 175.821 176.870 -0.054 0.000 1.001 101 L CA -1.004 53.819 54.840 -0.029 0.000 0.843 101 L CB 1.551 43.605 42.059 -0.008 0.000 1.436 101 L HN 0.453 nan 8.230 nan 0.000 0.410 102 V N -0.456 119.426 119.914 -0.053 0.000 3.177 102 V HA 0.851 4.970 4.120 -0.002 0.000 0.287 102 V C -0.189 175.870 176.094 -0.058 0.000 1.465 102 V CA 0.301 62.558 62.300 -0.072 0.000 1.020 102 V CB 2.294 34.073 31.823 -0.073 0.000 1.152 102 V HN 1.288 nan 8.190 nan 0.000 0.448 103 G N 3.724 112.481 108.800 -0.072 0.000 2.451 103 G HA2 0.494 4.452 3.960 -0.002 0.000 0.303 103 G HA3 0.494 4.452 3.960 -0.002 0.000 0.303 103 G C 0.521 175.392 174.900 -0.049 0.000 1.166 103 G CA -0.642 44.425 45.100 -0.054 0.000 0.884 103 G HN 0.651 nan 8.290 nan 0.000 0.514 104 M N 0.377 119.957 119.600 -0.034 0.000 2.557 104 M HA 0.072 4.551 4.480 -0.002 0.000 0.259 104 M C 1.042 177.324 176.300 -0.031 0.000 1.086 104 M CA 0.489 55.771 55.300 -0.030 0.000 1.096 104 M CB -1.182 31.406 32.600 -0.020 0.000 1.424 104 M HN 0.605 nan 8.290 nan 0.000 0.488 105 S N -2.210 113.470 115.700 -0.034 0.000 2.579 105 S HA 0.513 4.982 4.470 -0.002 0.000 0.272 105 S C -2.494 172.076 174.600 -0.050 0.000 1.141 105 S CA -1.189 56.993 58.200 -0.030 0.000 0.843 105 S CB 2.186 65.378 63.200 -0.013 0.000 1.122 105 S HN -0.213 nan 8.310 nan 0.000 0.468 106 P HA -0.105 nan 4.420 nan 0.000 0.216 106 P C 0.874 178.131 177.300 -0.072 0.000 1.153 106 P CA 1.528 64.572 63.100 -0.093 0.000 0.858 106 P CB -0.023 31.666 31.700 -0.019 0.000 0.789 107 E N -0.374 119.843 120.200 0.030 0.000 2.077 107 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 107 E C 2.043 178.667 176.600 0.040 0.000 0.989 107 E CA 1.084 57.536 56.400 0.087 0.000 0.800 107 E CB -0.764 28.971 29.700 0.060 0.000 0.746 107 E HN 0.424 nan 8.360 nan 0.000 0.452 108 E N 0.157 120.355 120.200 -0.004 0.000 2.106 108 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 108 E C 1.573 178.151 176.600 -0.037 0.000 0.984 108 E CA 1.445 57.838 56.400 -0.012 0.000 0.806 108 E CB 0.056 29.746 29.700 -0.017 0.000 0.750 108 E HN 0.187 nan 8.360 nan 0.000 0.458 109 T N -0.435 114.058 114.554 -0.101 0.000 2.746 109 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 109 T C 1.322 175.936 174.700 -0.143 0.000 1.039 109 T CA 1.698 63.699 62.100 -0.167 0.000 1.142 109 T CB -0.378 68.325 68.868 -0.276 0.000 0.866 109 T HN 0.410 nan 8.240 nan 0.000 0.444 110 H N 0.258 119.328 119.070 -0.000 0.000 2.357 110 H HA -0.018 4.537 4.556 -0.002 0.000 0.301 110 H C 2.635 177.932 175.328 -0.052 0.000 1.082 110 H CA 1.469 57.526 56.048 0.015 0.000 1.342 110 H CB -0.163 29.602 29.762 0.005 0.000 1.389 110 H HN 0.204 nan 8.280 nan 0.000 0.511 111 T N 0.816 115.412 114.554 0.070 0.000 2.684 111 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 111 T C 2.080 176.799 174.700 0.031 0.000 1.036 111 T CA 1.482 63.595 62.100 0.022 0.000 1.148 111 T CB -0.245 68.634 68.868 0.017 0.000 0.863 111 T HN 0.248 nan 8.240 nan 0.000 0.436 112 I N 0.412 121.001 120.570 0.031 0.000 2.142 112 I HA -0.071 4.098 4.170 -0.002 0.000 0.240 112 I C 1.353 177.522 176.117 0.086 0.000 1.078 112 I CA 0.754 62.081 61.300 0.045 0.000 1.343 112 I CB -0.522 37.487 38.000 0.016 0.000 1.046 112 I HN 0.160 nan 8.210 nan 0.000 0.405 116 V N 1.331 121.386 119.914 0.235 0.000 2.343 116 V HA -0.220 3.898 4.120 -0.002 0.000 0.247 116 V C 2.074 178.332 176.094 0.272 0.000 1.051 116 V CA 2.653 65.134 62.300 0.302 0.000 1.036 116 V CB -0.691 31.391 31.823 0.432 0.000 0.654 116 V HN 0.477 nan 8.190 nan 0.000 0.451 117 E N 1.104 121.485 120.200 0.300 0.000 2.118 117 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 117 E C 2.004 178.641 176.600 0.062 0.000 0.992 117 E CA 1.728 58.184 56.400 0.093 0.000 0.804 117 E CB -0.409 29.410 29.700 0.197 0.000 0.741 117 E HN 0.543 nan 8.360 nan 0.000 0.458 118 A N 0.231 123.106 122.820 0.092 0.000 2.123 118 A HA 0.110 4.428 4.320 -0.002 0.000 0.214 118 A C 1.480 179.102 177.584 0.062 0.000 1.152 118 A CA 0.661 52.734 52.037 0.060 0.000 0.728 118 A CB -0.536 18.495 19.000 0.052 0.000 0.814 118 A HN 0.365 nan 8.150 nan 0.000 0.464 119 S N -0.932 114.823 115.700 0.091 0.000 2.640 119 S HA 0.323 4.792 4.470 -0.002 0.000 0.262 119 S C 0.614 175.268 174.600 0.091 0.000 1.232 119 S CA 0.039 58.299 58.200 0.099 0.000 0.988 119 S CB 0.592 63.876 63.200 0.140 0.000 1.034 119 S HN 0.058 nan 8.310 nan 0.000 0.569 120 K N -0.872 119.590 120.400 0.103 0.000 2.404 120 K HA 0.307 4.626 4.320 -0.002 0.000 0.194 120 K C -0.423 176.247 176.600 0.117 0.000 1.023 120 K CA -0.134 56.203 56.287 0.082 0.000 1.094 120 K CB -0.559 31.981 32.500 0.066 0.000 0.841 120 K HN 0.592 nan 8.250 nan 0.000 0.523 121 Y N 1.533 121.850 120.300 0.029 0.000 2.526 121 Y HA -0.043 4.506 4.550 -0.002 0.000 0.330 121 Y C 0.716 176.630 175.900 0.024 0.000 1.156 121 Y CA 0.643 58.762 58.100 0.032 0.000 1.419 121 Y CB 0.741 39.236 38.460 0.057 0.000 1.250 121 Y HN 0.075 nan 8.280 nan 0.000 0.540 122 Q N 4.148 123.600 119.800 -0.580 0.000 2.140 122 Q HA 0.252 4.591 4.340 -0.002 0.000 0.227 122 Q C 0.659 176.345 176.000 -0.523 0.000 0.798 122 Q CA 0.398 55.960 55.803 -0.401 0.000 0.987 122 Q CB 1.028 29.665 28.738 -0.169 0.000 1.161 122 Q HN 0.906 nan 8.270 nan 0.000 0.480 123 G N 0.514 108.527 108.800 -1.311 0.000 2.535 123 G HA2 0.473 4.432 3.960 -0.002 0.000 0.282 123 G HA3 0.473 4.432 3.960 -0.002 0.000 0.282 123 G C -0.194 174.319 174.900 -0.645 0.000 1.350 123 G CA -0.606 43.895 45.100 -0.999 0.000 1.039 123 G HN 0.109 nan 8.290 nan 0.000 0.509 124 L N -0.595 120.226 121.223 -0.670 0.000 2.426 124 L HA 0.349 4.688 4.340 -0.002 0.000 0.271 124 L C -0.086 176.852 176.870 0.113 0.000 1.169 124 L CA -0.259 54.373 54.840 -0.348 0.000 0.836 124 L CB 1.260 42.807 42.059 -0.853 0.000 1.112 124 L HN 0.036 nan 8.230 nan 0.000 0.465 125 V N 2.294 122.384 119.914 0.294 0.000 2.604 125 V HA 0.331 4.449 4.120 -0.002 0.000 0.305 125 V C -0.330 175.973 176.094 0.348 0.000 1.043 125 V CA -0.676 61.827 62.300 0.339 0.000 0.888 125 V CB 1.820 33.847 31.823 0.340 0.000 0.995 125 V HN 0.755 nan 8.190 nan 0.000 0.429 126 E N 3.660 124.054 120.200 0.325 0.000 2.141 126 E HA 0.449 4.798 4.350 -0.002 0.000 0.259 126 E C -1.339 175.295 176.600 0.056 0.000 0.883 126 E CA -0.815 55.751 56.400 0.276 0.000 0.744 126 E CB 1.587 31.543 29.700 0.428 0.000 1.150 126 E HN 0.585 nan 8.360 nan 0.000 0.420 127 L N 5.224 126.403 121.223 -0.073 0.000 2.313 127 L HA 0.320 4.659 4.340 -0.002 0.000 0.282 127 L C -0.612 176.196 176.870 -0.102 0.000 1.092 127 L CA -0.192 54.571 54.840 -0.128 0.000 0.831 127 L CB 0.789 42.714 42.059 -0.223 0.000 1.159 127 L HN 0.447 nan 8.230 nan 0.000 0.442 128 N N 5.088 123.741 118.700 -0.079 0.000 2.415 128 N HA 0.151 4.890 4.740 -0.002 0.000 0.246 128 N C 0.203 175.664 175.510 -0.082 0.000 1.078 128 N CA 0.022 53.031 53.050 -0.067 0.000 0.942 128 N CB 0.421 38.877 38.487 -0.053 0.000 1.140 128 N HN 0.808 nan 8.380 nan 0.000 0.501 129 L N 1.396 122.570 121.223 -0.081 0.000 2.611 129 L HA 0.169 4.507 4.340 -0.002 0.000 0.229 129 L C 0.452 177.272 176.870 -0.083 0.000 1.137 129 L CA 0.092 54.891 54.840 -0.068 0.000 0.901 129 L CB 0.052 42.094 42.059 -0.029 0.000 1.098 129 L HN 0.364 nan 8.230 nan 0.000 0.456 130 S N 0.982 116.618 115.700 -0.106 0.000 4.120 130 S HA 0.178 4.647 4.470 -0.002 0.000 0.196 130 S C 0.104 174.639 174.600 -0.107 0.000 1.447 130 S CA -0.602 57.511 58.200 -0.145 0.000 0.939 130 S CB -0.460 62.649 63.200 -0.152 0.000 1.496 130 S HN 0.470 nan 8.310 nan 0.000 0.460 131 C N 0.515 119.759 119.300 -0.094 0.000 2.848 131 C HA 0.810 5.269 4.460 -0.002 0.000 0.317 131 C C -2.920 172.032 174.990 -0.064 0.000 1.260 131 C CA -2.882 56.092 59.018 -0.073 0.000 1.656 131 C CB 1.119 28.816 27.740 -0.070 0.000 2.174 131 C HN 0.289 nan 8.230 nan 0.000 0.479 132 P HA 0.162 nan 4.420 nan 0.000 0.267 132 P C -0.644 176.635 177.300 -0.036 0.000 1.205 132 P CA 0.619 63.694 63.100 -0.042 0.000 0.765 132 P CB 0.474 32.154 31.700 -0.035 0.000 0.828 133 N N 1.339 120.021 118.700 -0.029 0.000 2.518 133 N HA 0.281 5.020 4.740 -0.002 0.000 0.284 133 N C -0.448 175.054 175.510 -0.015 0.000 1.230 133 N CA -0.793 52.245 53.050 -0.019 0.000 0.941 133 N CB 1.334 39.812 38.487 -0.014 0.000 1.219 133 N HN 0.158 nan 8.380 nan 0.000 0.560 134 V N -0.320 119.590 119.914 -0.007 0.000 3.139 134 V HA 0.352 4.471 4.120 -0.002 0.000 0.307 134 V C -2.015 174.074 176.094 -0.008 0.000 1.095 134 V CA -1.157 61.140 62.300 -0.005 0.000 1.160 134 V CB -0.832 30.992 31.823 0.001 0.000 1.003 134 V HN 0.586 nan 8.190 nan 0.000 0.489 135 P HA 0.467 nan 4.420 nan 0.000 0.266 135 P C 0.467 177.761 177.300 -0.010 0.000 1.195 135 P CA 1.928 65.020 63.100 -0.012 0.000 0.768 135 P CB 0.197 31.890 31.700 -0.011 0.000 0.838 139 Q N 0.031 119.811 119.800 -0.034 0.000 2.354 139 Q HA 0.107 4.446 4.340 -0.002 0.000 0.310 139 Q C 0.816 176.771 176.000 -0.075 0.000 1.104 139 Q CA -0.039 55.702 55.803 -0.103 0.000 0.968 139 Q CB 0.760 29.358 28.738 -0.233 0.000 1.251 139 Q HN 0.350 nan 8.270 nan 0.000 0.411 140 I N 1.593 122.129 120.570 -0.057 0.000 2.151 140 I HA -0.353 3.815 4.170 -0.002 0.000 0.243 140 I C 2.140 178.288 176.117 0.051 0.000 1.080 140 I CA 1.753 63.051 61.300 -0.004 0.000 1.339 140 I CB -0.508 37.487 38.000 -0.008 0.000 1.039 140 I HN 0.944 nan 8.210 nan 0.000 0.409 141 A N -0.798 122.045 122.820 0.039 0.000 2.216 141 A HA -0.163 4.155 4.320 -0.002 0.000 0.214 141 A C 1.623 179.393 177.584 0.310 0.000 1.160 141 A CA 1.025 53.191 52.037 0.214 0.000 0.725 141 A CB -0.511 18.593 19.000 0.173 0.000 0.784 141 A HN 0.459 nan 8.150 nan 0.000 0.472 142 Y N -0.710 119.557 120.300 -0.055 0.000 2.458 142 Y HA 0.203 4.751 4.550 -0.003 0.000 0.256 142 Y C 0.081 175.738 175.900 -0.404 0.000 1.159 142 Y CA -0.861 57.095 58.100 -0.240 0.000 1.261 142 Y CB 0.202 38.566 38.460 -0.161 0.000 1.119 142 Y HN 0.345 nan 8.280 nan 0.000 0.524 143 D N -0.443 119.896 120.400 -0.102 0.000 2.432 143 D HA 0.143 4.781 4.640 -0.002 0.000 0.265 143 D C 0.568 176.882 176.300 0.023 0.000 1.160 143 D CA -0.360 53.584 54.000 -0.093 0.000 0.911 143 D CB -0.172 40.626 40.800 -0.003 0.000 1.052 143 D HN -0.180 nan 8.370 nan 0.000 0.508 144 F N 1.330 121.324 119.950 0.073 0.000 2.161 144 F HA -0.076 4.451 4.527 -0.001 0.000 0.300 144 F C 2.289 178.126 175.800 0.061 0.000 1.089 144 F CA 0.985 59.019 58.000 0.057 0.000 1.282 144 F CB -0.508 38.490 39.000 -0.003 0.000 1.010 144 F HN 0.469 nan 8.300 nan 0.000 0.485 145 E N -0.119 120.213 120.200 0.219 0.000 2.051 145 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 145 E C 1.958 178.640 176.600 0.136 0.000 0.991 145 E CA 1.987 58.478 56.400 0.151 0.000 0.799 145 E CB -0.100 29.662 29.700 0.103 0.000 0.748 145 E HN 0.312 nan 8.360 nan 0.000 0.449 146 T N -0.036 114.588 114.554 0.118 0.000 2.857 146 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 146 T C 1.870 176.642 174.700 0.120 0.000 1.048 146 T CA 1.496 63.655 62.100 0.099 0.000 1.139 146 T CB -0.404 68.504 68.868 0.066 0.000 0.874 146 T HN 0.213 nan 8.240 nan 0.000 0.455 147 T N 1.676 116.334 114.554 0.173 0.000 2.684 147 T HA -0.165 4.183 4.350 -0.002 0.000 0.267 147 T C 1.813 176.632 174.700 0.198 0.000 1.036 147 T CA 1.774 64.002 62.100 0.213 0.000 1.148 147 T CB -0.518 68.569 68.868 0.365 0.000 0.863 147 T HN 0.468 nan 8.240 nan 0.000 0.436 148 D N 0.402 120.934 120.400 0.219 0.000 2.117 148 D HA -0.123 4.516 4.640 -0.002 0.000 0.197 148 D C 2.245 178.651 176.300 0.177 0.000 0.987 148 D CA 1.146 55.287 54.000 0.236 0.000 0.829 148 D CB -0.208 40.723 40.800 0.219 0.000 0.961 148 D HN 0.445 nan 8.370 nan 0.000 0.460 149 Q N -0.111 119.774 119.800 0.142 0.000 2.050 149 Q HA -0.156 4.182 4.340 -0.002 0.000 0.202 149 Q C 2.108 178.170 176.000 0.103 0.000 0.980 149 Q CA 1.156 57.031 55.803 0.121 0.000 0.840 149 Q CB -0.073 28.729 28.738 0.108 0.000 0.898 149 Q HN 0.326 nan 8.270 nan 0.000 0.424 150 I N 1.111 121.729 120.570 0.080 0.000 2.179 150 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 150 I C 2.484 178.586 176.117 -0.024 0.000 1.088 150 I CA 1.184 62.514 61.300 0.050 0.000 1.357 150 I CB -1.167 36.814 38.000 -0.031 0.000 1.051 150 I HN 0.334 nan 8.210 nan 0.000 0.409 151 L N -0.169 120.983 121.223 -0.119 0.000 2.056 151 L HA -0.196 4.143 4.340 -0.002 0.000 0.207 151 L C 2.781 179.412 176.870 -0.398 0.000 1.078 151 L CA 1.226 55.863 54.840 -0.338 0.000 0.749 151 L CB -0.598 41.167 42.059 -0.489 0.000 0.901 151 L HN 0.227 nan 8.230 nan 0.000 0.433 152 S N -0.029 115.524 115.700 -0.244 0.000 2.353 152 S HA -0.235 4.234 4.470 -0.002 0.000 0.222 152 S C 1.840 176.478 174.600 0.062 0.000 1.035 152 S CA 1.803 60.031 58.200 0.048 0.000 1.025 152 S CB -0.119 63.204 63.200 0.205 0.000 0.902 152 S HN 0.459 nan 8.310 nan 0.000 0.440 153 E N 0.118 120.353 120.200 0.059 0.000 2.058 153 E HA -0.117 4.231 4.350 -0.002 0.000 0.194 153 E C 2.178 178.752 176.600 -0.044 0.000 0.997 153 E CA 1.460 57.890 56.400 0.051 0.000 0.801 153 E CB -0.388 29.343 29.700 0.051 0.000 0.746 153 E HN 0.354 nan 8.360 nan 0.000 0.450 154 V N 0.819 120.664 119.914 -0.115 0.000 2.282 154 V HA -0.259 3.860 4.120 -0.002 0.000 0.249 154 V C 1.805 177.375 176.094 -0.873 0.000 1.057 154 V CA 1.793 63.729 62.300 -0.606 0.000 1.032 154 V CB -0.490 30.929 31.823 -0.675 0.000 0.645 154 V HN 0.211 nan 8.190 nan 0.000 0.447 155 F N 0.637 120.413 119.950 -0.290 0.000 2.811 155 F HA -0.001 4.525 4.527 -0.002 0.000 0.301 155 F C 2.340 178.087 175.800 -0.088 0.000 1.151 155 F CA 1.039 58.947 58.000 -0.152 0.000 1.412 155 F CB -0.970 38.012 39.000 -0.029 0.000 1.113 155 F HN 0.293 nan 8.300 nan 0.000 0.579 156 T N -2.993 111.568 114.554 0.012 0.000 3.067 156 T HA -0.144 4.205 4.350 -0.002 0.000 0.261 156 T C 1.360 176.141 174.700 0.135 0.000 1.110 156 T CA 1.391 63.551 62.100 0.099 0.000 1.113 156 T CB -0.523 68.420 68.868 0.126 0.000 0.917 156 T HN 0.502 nan 8.240 nan 0.000 0.499 157 Y N -1.695 118.675 120.300 0.116 0.000 2.476 157 Y HA 0.561 5.109 4.550 -0.002 0.000 0.274 157 Y C 0.289 176.272 175.900 0.138 0.000 1.120 157 Y CA -2.124 56.037 58.100 0.103 0.000 1.214 157 Y CB 0.073 38.580 38.460 0.077 0.000 1.285 157 Y HN 0.086 nan 8.280 nan 0.000 0.520 158 F N 3.970 123.670 119.950 -0.418 0.000 2.445 158 F HA 0.396 4.922 4.527 -0.002 0.000 0.359 158 F C 1.266 177.056 175.800 -0.017 0.000 1.101 158 F CA 0.182 58.067 58.000 -0.192 0.000 1.177 158 F CB 1.435 40.148 39.000 -0.477 0.000 1.110 158 F HN 0.247 nan 8.300 nan 0.000 0.522 159 T N 0.866 115.201 114.554 -0.364 0.000 3.010 159 T HA 0.268 4.616 4.350 -0.002 0.000 0.257 159 T C 0.622 175.183 174.700 -0.233 0.000 1.020 159 T CA -0.269 61.730 62.100 -0.168 0.000 0.938 159 T CB -0.076 68.732 68.868 -0.100 0.000 1.049 159 T HN 0.249 nan 8.240 nan 0.000 0.522 160 K N 2.716 122.748 120.400 -0.614 0.000 2.219 160 K HA 0.443 4.762 4.320 -0.002 0.000 0.258 160 K C -2.821 173.828 176.600 0.081 0.000 1.008 160 K CA -2.130 53.969 56.287 -0.313 0.000 0.928 160 K CB 0.057 32.289 32.500 -0.446 0.000 0.983 160 K HN 0.080 nan 8.250 nan 0.000 0.484 161 P HA 0.052 nan 4.420 nan 0.000 0.266 161 P C -1.288 176.209 177.300 0.329 0.000 1.215 161 P CA -0.151 63.109 63.100 0.266 0.000 0.763 161 P CB 0.478 32.360 31.700 0.303 0.000 0.806 162 L N 3.977 125.391 121.223 0.318 0.000 2.410 162 L HA 0.819 5.157 4.340 -0.002 0.000 0.270 162 L C -0.113 176.678 176.870 -0.131 0.000 0.983 162 L CA -0.173 54.777 54.840 0.184 0.000 0.822 162 L CB 1.867 44.030 42.059 0.172 0.000 1.285 162 L HN 0.487 nan 8.230 nan 0.000 0.409 163 G N 4.458 112.903 108.800 -0.591 0.000 2.600 163 G HA2 0.699 4.658 3.960 -0.002 0.000 0.303 163 G HA3 0.699 4.658 3.960 -0.002 0.000 0.303 163 G C -1.245 173.143 174.900 -0.854 0.000 1.253 163 G CA -0.731 43.392 45.100 -1.629 0.000 0.974 163 G HN 0.861 nan 8.290 nan 0.000 0.483 164 I N -1.867 118.280 120.570 -0.705 0.000 2.569 164 I HA 0.714 4.883 4.170 -0.002 0.000 0.296 164 I C -0.763 175.228 176.117 -0.211 0.000 1.028 164 I CA -1.358 59.722 61.300 -0.366 0.000 1.082 164 I CB 2.424 40.193 38.000 -0.385 0.000 1.264 164 I HN 0.253 nan 8.210 nan 0.000 0.429 165 K N 6.011 126.353 120.400 -0.097 0.000 2.201 165 K HA 0.647 4.966 4.320 -0.002 0.000 0.278 165 K C -1.475 175.089 176.600 -0.061 0.000 1.027 165 K CA -0.185 56.083 56.287 -0.032 0.000 0.909 165 K CB 0.874 33.370 32.500 -0.006 0.000 1.062 165 K HN 0.754 nan 8.250 nan 0.000 0.465 166 L N 6.816 128.018 121.223 -0.034 0.000 2.362 166 L HA 0.594 4.932 4.340 -0.002 0.000 0.271 166 L C -2.083 174.771 176.870 -0.027 0.000 1.002 166 L CA -2.426 52.410 54.840 -0.007 0.000 0.818 166 L CB 2.194 44.291 42.059 0.065 0.000 1.298 166 L HN 0.666 nan 8.230 nan 0.000 0.420 167 P HA 0.211 nan 4.420 nan 0.000 0.274 167 P C -2.749 174.427 177.300 -0.207 0.000 1.246 167 P CA -1.649 61.333 63.100 -0.197 0.000 0.795 167 P CB -0.083 31.337 31.700 -0.466 0.000 1.006 168 P HA 0.167 nan 4.420 nan 0.000 0.275 168 P C -0.968 176.018 177.300 -0.523 0.000 1.228 168 P CA 0.318 63.281 63.100 -0.229 0.000 0.786 168 P CB 0.288 31.829 31.700 -0.265 0.000 0.927 169 Y N 0.376 120.522 120.300 -0.255 0.000 2.534 169 Y HA 0.437 4.986 4.550 -0.002 0.000 0.329 169 Y C 0.938 176.298 175.900 -0.899 0.000 1.154 169 Y CA -0.392 57.423 58.100 -0.476 0.000 1.192 169 Y CB 1.055 39.159 38.460 -0.593 0.000 1.275 169 Y HN 0.219 nan 8.280 nan 0.000 0.491 170 F N -0.970 118.967 119.950 -0.022 0.000 2.825 170 F HA 0.219 4.745 4.527 -0.002 0.000 0.322 170 F C -0.243 175.528 175.800 -0.049 0.000 1.127 170 F CA -0.325 57.687 58.000 0.019 0.000 1.164 170 F CB 0.904 39.934 39.000 0.049 0.000 1.101 170 F HN 0.363 nan 8.300 nan 0.000 0.529 171 D N 0.825 121.163 120.400 -0.103 0.000 2.896 171 D HA 0.244 4.883 4.640 -0.002 0.000 0.241 171 D C 1.108 177.309 176.300 -0.165 0.000 1.188 171 D CA -0.223 53.677 54.000 -0.168 0.000 0.879 171 D CB 1.879 42.403 40.800 -0.461 0.000 1.553 171 D HN -0.172 nan 8.370 nan 0.000 0.515 172 I N 2.914 123.504 120.570 0.034 0.000 2.145 172 I HA -0.249 3.919 4.170 -0.002 0.000 0.244 172 I C 2.429 178.561 176.117 0.024 0.000 1.075 172 I CA 1.075 62.454 61.300 0.132 0.000 1.332 172 I CB -0.966 37.077 38.000 0.071 0.000 1.033 172 I HN 0.373 nan 8.210 nan 0.000 0.410 173 V N 0.396 120.266 119.914 -0.074 0.000 2.490 173 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 173 V C 2.414 178.504 176.094 -0.006 0.000 1.061 173 V CA 1.726 63.990 62.300 -0.059 0.000 1.064 173 V CB -1.024 30.757 31.823 -0.071 0.000 0.670 173 V HN 0.485 nan 8.190 nan 0.000 0.461 174 H N -1.512 117.500 119.070 -0.096 0.000 2.357 174 H HA -0.116 4.439 4.556 -0.002 0.000 0.301 174 H C 2.282 177.378 175.328 -0.386 0.000 1.082 174 H CA 1.536 57.506 56.048 -0.130 0.000 1.342 174 H CB -0.131 29.570 29.762 -0.102 0.000 1.389 174 H HN 0.365 nan 8.280 nan 0.000 0.511 175 F N 1.543 121.391 119.950 -0.171 0.000 2.091 175 F HA -0.242 4.284 4.527 -0.002 0.000 0.299 175 F C 2.152 177.735 175.800 -0.362 0.000 1.103 175 F CA 1.299 59.043 58.000 -0.426 0.000 1.228 175 F CB -0.509 38.228 39.000 -0.438 0.000 0.984 175 F HN 0.160 nan 8.300 nan 0.000 0.477 176 D N -0.252 120.109 120.400 -0.064 0.000 2.097 176 D HA -0.170 4.469 4.640 -0.002 0.000 0.195 176 D C 2.252 178.420 176.300 -0.219 0.000 0.989 176 D CA 1.305 55.238 54.000 -0.113 0.000 0.827 176 D CB -0.576 40.179 40.800 -0.076 0.000 0.966 176 D HN 0.400 nan 8.370 nan 0.000 0.456 177 Q N 0.221 119.840 119.800 -0.301 0.000 2.079 177 Q HA -0.004 4.335 4.340 -0.002 0.000 0.200 177 Q C 2.223 177.679 176.000 -0.906 0.000 0.974 177 Q CA 1.256 56.753 55.803 -0.510 0.000 0.840 177 Q CB -0.075 28.384 28.738 -0.466 0.000 0.898 177 Q HN 0.212 nan 8.270 nan 0.000 0.430 178 A N 1.215 123.391 122.820 -1.072 0.000 1.877 178 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 178 A C 2.313 179.296 177.584 -1.001 0.000 1.186 178 A CA 1.637 52.961 52.037 -1.187 0.000 0.620 178 A CB -0.886 17.757 19.000 -0.594 0.000 0.822 178 A HN 0.393 nan 8.150 nan 0.000 0.443 179 A N -0.199 122.448 122.820 -0.290 0.000 1.933 179 A HA 0.156 4.475 4.320 -0.002 0.000 0.218 179 A C 2.458 179.941 177.584 -0.168 0.000 1.175 179 A CA 2.048 54.074 52.037 -0.017 0.000 0.628 179 A CB -0.949 18.124 19.000 0.121 0.000 0.814 179 A HN 1.100 nan 8.150 nan 0.000 0.444 180 A N -0.443 122.227 122.820 -0.250 0.000 2.019 180 A HA -0.007 4.312 4.320 -0.002 0.000 0.219 180 A C 2.058 179.513 177.584 -0.215 0.000 1.164 180 A CA 1.422 53.340 52.037 -0.199 0.000 0.644 180 A CB -0.498 18.387 19.000 -0.191 0.000 0.805 180 A HN 0.513 nan 8.150 nan 0.000 0.449 181 I N -1.656 118.716 120.570 -0.330 0.000 2.235 181 I HA -0.136 4.033 4.170 -0.002 0.000 0.241 181 I C 2.060 178.203 176.117 0.042 0.000 1.085 181 I CA 0.904 62.091 61.300 -0.188 0.000 1.378 181 I CB -0.354 37.488 38.000 -0.262 0.000 1.076 181 I HN 0.265 nan 8.210 nan 0.000 0.415 182 F N 1.233 121.229 119.950 0.077 0.000 2.161 182 F HA -0.127 4.398 4.527 -0.003 0.000 0.300 182 F C 1.430 177.252 175.800 0.037 0.000 1.089 182 F CA 0.223 58.293 58.000 0.115 0.000 1.282 182 F CB -1.911 37.113 39.000 0.039 0.000 1.010 182 F HN 0.095 nan 8.300 nan 0.000 0.485 186 P HA 0.177 nan 4.420 nan 0.000 0.228 186 P C -0.499 176.663 177.300 -0.231 0.000 1.748 186 P CA 0.278 63.188 63.100 -0.317 0.000 0.909 186 P CB -0.326 31.212 31.700 -0.269 0.000 1.882 187 L N 0.174 121.318 121.223 -0.132 0.000 2.453 187 L HA 0.060 4.399 4.340 -0.002 0.000 0.272 187 L C 1.907 178.806 176.870 0.048 0.000 1.182 187 L CA 0.253 55.106 54.840 0.021 0.000 0.858 187 L CB 0.096 42.147 42.059 -0.013 0.000 1.120 187 L HN 0.019 nan 8.230 nan 0.000 0.474 188 T N 2.632 117.242 114.554 0.094 0.000 2.942 188 T HA 0.084 4.433 4.350 -0.002 0.000 0.265 188 T C -0.166 174.723 174.700 0.314 0.000 1.062 188 T CA 0.968 63.203 62.100 0.225 0.000 1.139 188 T CB -0.042 69.048 68.868 0.370 0.000 0.883 188 T HN 0.516 nan 8.240 nan 0.000 0.468 189 F N -0.494 119.518 119.950 0.103 0.000 2.741 189 F HA 0.645 5.170 4.527 -0.002 0.000 0.311 189 F C -1.491 174.300 175.800 -0.014 0.000 1.149 189 F CA -2.195 55.846 58.000 0.067 0.000 0.930 189 F CB 1.046 40.114 39.000 0.112 0.000 1.312 189 F HN -0.138 nan 8.300 nan 0.000 0.450 190 V N 0.304 120.276 119.914 0.097 0.000 2.864 190 V HA 0.711 4.829 4.120 -0.002 0.000 0.314 190 V C -1.488 174.734 176.094 0.213 0.000 1.073 190 V CA -0.617 61.637 62.300 -0.077 0.000 0.956 190 V CB 1.783 33.410 31.823 -0.327 0.000 1.023 190 V HN 1.033 nan 8.190 nan 0.000 0.435 191 N N 1.936 120.718 118.700 0.136 0.000 2.524 191 N HA 0.483 5.221 4.740 -0.002 0.000 0.261 191 N C -1.332 174.225 175.510 0.078 0.000 0.998 191 N CA -0.170 52.964 53.050 0.140 0.000 0.915 191 N CB 1.191 39.778 38.487 0.167 0.000 1.187 191 N HN 0.959 nan 8.380 nan 0.000 0.507 192 C N 5.298 124.668 119.300 0.117 0.000 2.298 192 C HA 0.714 5.173 4.460 -0.002 0.000 0.323 192 C C 0.426 175.520 174.990 0.173 0.000 1.284 192 C CA -0.948 58.174 59.018 0.173 0.000 1.577 192 C CB -1.135 26.780 27.740 0.292 0.000 2.249 192 C HN 0.664 nan 8.230 nan 0.000 0.497 193 I N 0.247 120.905 120.570 0.146 0.000 2.969 193 I HA 0.570 4.739 4.170 -0.002 0.000 0.307 193 I C -0.326 175.831 176.117 0.066 0.000 1.149 193 I CA -0.629 60.739 61.300 0.113 0.000 1.008 193 I CB 1.450 39.527 38.000 0.127 0.000 1.232 193 I HN 0.569 nan 8.210 nan 0.000 0.435 194 N N 1.291 120.011 118.700 0.033 0.000 2.229 194 N HA 0.138 4.876 4.740 -0.002 0.000 0.242 194 N C -0.094 175.439 175.510 0.037 0.000 1.327 194 N CA -0.012 53.047 53.050 0.015 0.000 0.896 194 N CB 0.559 39.030 38.487 -0.027 0.000 1.129 194 N HN 0.735 nan 8.380 nan 0.000 0.490 195 S N 0.186 115.904 115.700 0.031 0.000 2.566 195 S HA 0.067 4.536 4.470 -0.002 0.000 0.280 195 S C 0.276 174.922 174.600 0.076 0.000 1.343 195 S CA -0.239 57.991 58.200 0.050 0.000 1.036 195 S CB 0.070 63.287 63.200 0.027 0.000 0.866 195 S HN 0.293 nan 8.310 nan 0.000 0.526 196 I N 2.680 123.318 120.570 0.112 0.000 2.578 196 I HA 0.061 4.229 4.170 -0.002 0.000 0.286 196 I C 1.357 177.536 176.117 0.103 0.000 1.126 196 I CA -0.123 61.278 61.300 0.168 0.000 1.380 196 I CB -0.411 37.701 38.000 0.187 0.000 1.408 196 I HN 0.676 nan 8.210 nan 0.000 0.532 197 G N 5.110 113.984 108.800 0.124 0.000 2.491 197 G HA2 0.003 3.962 3.960 -0.002 0.000 0.242 197 G HA3 0.003 3.962 3.960 -0.002 0.000 0.242 197 G C 0.495 175.443 174.900 0.080 0.000 1.266 197 G CA -0.261 44.886 45.100 0.079 0.000 0.844 197 G HN 0.872 nan 8.290 nan 0.000 0.571 198 N N -0.396 118.354 118.700 0.084 0.000 2.727 198 N HA -0.141 4.597 4.740 -0.002 0.000 0.251 198 N C 0.766 176.362 175.510 0.143 0.000 1.040 198 N CA 1.065 54.216 53.050 0.167 0.000 0.712 198 N CB -0.918 37.667 38.487 0.164 0.000 0.912 198 N HN 0.935 nan 8.380 nan 0.000 0.545 199 G N -0.267 108.537 108.800 0.007 0.000 2.528 199 G HA2 0.618 4.577 3.960 -0.002 0.000 0.289 199 G HA3 0.618 4.577 3.960 -0.002 0.000 0.289 199 G C -0.352 174.402 174.900 -0.242 0.000 1.192 199 G CA -0.447 44.581 45.100 -0.119 0.000 0.921 199 G HN 0.195 nan 8.290 nan 0.000 0.512 200 L N 0.559 121.584 121.223 -0.331 0.000 2.406 200 L HA 0.623 4.961 4.340 -0.002 0.000 0.272 200 L C -0.787 175.902 176.870 -0.302 0.000 0.980 200 L CA -0.606 53.968 54.840 -0.443 0.000 0.831 200 L CB 2.208 43.898 42.059 -0.616 0.000 1.253 200 L HN 0.286 nan 8.230 nan 0.000 0.406 201 V N 6.416 126.178 119.914 -0.254 0.000 2.448 201 V HA 0.543 4.662 4.120 -0.002 0.000 0.295 201 V C -0.176 175.835 176.094 -0.138 0.000 1.025 201 V CA -0.399 61.794 62.300 -0.178 0.000 0.859 201 V CB 1.790 33.519 31.823 -0.156 0.000 0.988 201 V HN 0.586 nan 8.190 nan 0.000 0.431 202 I N 4.085 124.594 120.570 -0.103 0.000 2.406 202 I HA 0.464 4.632 4.170 -0.002 0.000 0.290 202 I C -0.059 176.029 176.117 -0.048 0.000 0.999 202 I CA -0.306 60.948 61.300 -0.077 0.000 1.124 202 I CB 1.807 39.763 38.000 -0.074 0.000 1.289 202 I HN 0.616 nan 8.210 nan 0.000 0.441 203 E N 6.554 126.731 120.200 -0.039 0.000 2.145 203 E HA 0.182 4.531 4.350 -0.002 0.000 0.270 203 E C -0.466 176.122 176.600 -0.020 0.000 0.906 203 E CA -0.206 56.180 56.400 -0.023 0.000 0.761 203 E CB 1.028 30.717 29.700 -0.018 0.000 1.116 203 E HN 0.709 nan 8.360 nan 0.000 0.408 204 D N 3.505 123.895 120.400 -0.015 0.000 4.352 204 D HA -0.271 4.367 4.640 -0.002 0.000 0.135 204 D C -0.043 176.247 176.300 -0.017 0.000 0.758 204 D CA 2.168 56.160 54.000 -0.013 0.000 1.133 204 D CB -0.576 40.218 40.800 -0.010 0.000 0.571 204 D HN 0.735 nan 8.370 nan 0.000 0.555 205 E N -0.495 119.696 120.200 -0.016 0.000 2.693 205 E HA 0.305 4.653 4.350 -0.002 0.000 0.214 205 E C -0.598 175.990 176.600 -0.020 0.000 0.990 205 E CA 0.077 56.467 56.400 -0.017 0.000 1.047 205 E CB 1.203 30.896 29.700 -0.012 0.000 1.039 205 E HN 0.159 nan 8.360 nan 0.000 0.475 206 T N 1.065 115.604 114.554 -0.024 0.000 2.886 206 T HA 0.267 4.615 4.350 -0.002 0.000 0.292 206 T C 0.123 174.800 174.700 -0.038 0.000 1.012 206 T CA -0.782 61.304 62.100 -0.025 0.000 0.982 206 T CB 2.146 71.004 68.868 -0.015 0.000 1.018 206 T HN 0.040 nan 8.240 nan 0.000 0.451 207 V N 1.615 121.501 119.914 -0.046 0.000 3.287 207 V HA 0.281 4.400 4.120 -0.002 0.000 0.306 207 V C 1.394 177.458 176.094 -0.050 0.000 1.103 207 V CA 0.101 62.360 62.300 -0.068 0.000 1.159 207 V CB 0.240 32.018 31.823 -0.076 0.000 1.036 207 V HN 0.848 nan 8.190 nan 0.000 0.487 208 V N 1.089 120.966 119.914 -0.062 0.000 3.578 208 V HA 0.415 4.534 4.120 -0.002 0.000 0.290 208 V C 0.642 176.715 176.094 -0.035 0.000 1.376 208 V CA 0.751 63.024 62.300 -0.045 0.000 1.083 208 V CB -1.188 30.602 31.823 -0.055 0.000 0.911 208 V HN 0.907 nan 8.190 nan 0.000 0.433 212 K N 1.380 121.808 120.400 0.047 0.000 3.069 212 K HA -0.214 4.105 4.320 -0.002 0.000 0.267 212 K C 0.127 176.818 176.600 0.151 0.000 1.082 212 K CA 1.026 57.352 56.287 0.065 0.000 0.782 212 K CB -2.016 30.525 32.500 0.068 0.000 1.230 212 K HN 0.735 nan 8.250 nan 0.000 0.488 213 N N -2.074 116.702 118.700 0.126 0.000 2.800 213 N HA -0.242 4.497 4.740 -0.002 0.000 0.250 213 N C 0.787 176.420 175.510 0.205 0.000 1.078 213 N CA 2.293 55.449 53.050 0.175 0.000 0.804 213 N CB -1.393 37.226 38.487 0.219 0.000 1.135 213 N HN 0.884 nan 8.380 nan 0.000 0.565 214 G N -1.653 107.227 108.800 0.133 0.000 2.175 214 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.244 214 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.244 214 G C -0.024 174.842 174.900 -0.056 0.000 0.982 214 G CA 0.155 45.260 45.100 0.008 0.000 0.641 214 G HN 0.301 nan 8.290 nan 0.000 0.527 215 F N 1.371 121.296 119.950 -0.042 0.000 2.443 215 F HA 0.584 5.110 4.527 -0.001 0.000 0.353 215 F C 1.128 176.898 175.800 -0.051 0.000 1.101 215 F CA 0.776 58.747 58.000 -0.049 0.000 1.226 215 F CB 1.634 40.611 39.000 -0.039 0.000 1.140 215 F HN 0.361 nan 8.300 nan 0.000 0.557 216 G N 0.790 109.629 108.800 0.066 0.000 2.608 216 G HA2 0.492 4.450 3.960 -0.002 0.000 0.291 216 G HA3 0.492 4.450 3.960 -0.002 0.000 0.291 216 G C -0.869 174.023 174.900 -0.012 0.000 1.425 216 G CA -0.612 44.499 45.100 0.018 0.000 0.787 216 G HN 0.828 nan 8.290 nan 0.000 0.484 217 G N -0.202 108.590 108.800 -0.014 0.000 2.343 217 G HA2 0.441 4.399 3.960 -0.002 0.000 0.254 217 G HA3 0.441 4.399 3.960 -0.002 0.000 0.254 217 G C 0.053 174.926 174.900 -0.045 0.000 1.277 217 G CA -0.159 44.933 45.100 -0.013 0.000 0.909 217 G HN 0.447 nan 8.290 nan 0.000 0.502 218 I N 2.001 122.547 120.570 -0.041 0.000 2.385 218 I HA 0.544 4.713 4.170 -0.002 0.000 0.294 218 I C 0.902 177.040 176.117 0.035 0.000 0.988 218 I CA -0.241 61.021 61.300 -0.064 0.000 1.265 218 I CB 0.908 38.818 38.000 -0.151 0.000 1.388 218 I HN 0.542 nan 8.210 nan 0.000 0.480 219 G N 2.315 111.161 108.800 0.077 0.000 2.798 219 G HA2 0.727 4.686 3.960 -0.002 0.000 0.286 219 G HA3 0.727 4.686 3.960 -0.002 0.000 0.286 219 G C -0.240 174.772 174.900 0.187 0.000 1.389 219 G CA -0.185 44.987 45.100 0.121 0.000 0.894 219 G HN 1.026 nan 8.290 nan 0.000 0.488 220 G N -0.145 108.741 108.800 0.143 0.000 2.527 220 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.227 220 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.227 220 G C 0.536 175.483 174.900 0.077 0.000 1.291 220 G CA 0.629 45.790 45.100 0.103 0.000 0.904 220 G HN 0.659 nan 8.290 nan 0.000 0.577 221 D N -0.374 119.999 120.400 -0.046 0.000 2.182 221 D HA -0.064 4.575 4.640 -0.002 0.000 0.201 221 D C 2.111 178.384 176.300 -0.045 0.000 0.986 221 D CA 1.980 55.928 54.000 -0.087 0.000 0.847 221 D CB -0.279 40.407 40.800 -0.190 0.000 0.942 221 D HN 0.489 nan 8.370 nan 0.000 0.467 222 Y N 0.230 120.554 120.300 0.040 0.000 2.315 222 Y HA -0.118 4.431 4.550 -0.002 0.000 0.288 222 Y C 2.391 178.335 175.900 0.073 0.000 1.154 222 Y CA 0.506 58.634 58.100 0.046 0.000 1.229 222 Y CB -0.324 38.156 38.460 0.034 0.000 0.980 222 Y HN -0.106 nan 8.280 nan 0.000 0.540 223 V N -1.015 119.042 119.914 0.238 0.000 3.565 223 V HA -0.063 4.056 4.120 -0.002 0.000 0.260 223 V C 2.147 178.343 176.094 0.171 0.000 1.231 223 V CA 0.460 62.887 62.300 0.211 0.000 1.100 223 V CB 0.159 32.102 31.823 0.199 0.000 0.807 223 V HN 0.228 nan 8.190 nan 0.000 0.454 224 K N 0.914 121.398 120.400 0.140 0.000 2.032 224 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 224 K C -0.387 176.256 176.600 0.073 0.000 1.048 224 K CA 1.983 58.337 56.287 0.113 0.000 0.927 224 K CB -0.904 31.650 32.500 0.089 0.000 0.712 224 K HN 0.375 nan 8.250 nan 0.000 0.441 225 P HA -0.133 nan 4.420 nan 0.000 0.216 225 P C 0.947 178.306 177.300 0.100 0.000 1.153 225 P CA 1.596 64.742 63.100 0.076 0.000 0.858 225 P CB -0.044 31.714 31.700 0.096 0.000 0.789 226 T N -0.746 113.898 114.554 0.149 0.000 2.737 226 T HA -0.114 4.235 4.350 -0.002 0.000 0.265 226 T C 1.889 176.666 174.700 0.128 0.000 1.038 226 T CA 1.613 63.812 62.100 0.164 0.000 1.144 226 T CB -0.953 68.056 68.868 0.236 0.000 0.866 226 T HN 0.044 nan 8.240 nan 0.000 0.434 227 A N 1.443 124.342 122.820 0.133 0.000 1.865 227 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 227 A C 2.316 179.933 177.584 0.056 0.000 1.191 227 A CA 1.330 53.462 52.037 0.159 0.000 0.623 227 A CB -0.959 18.194 19.000 0.256 0.000 0.826 227 A HN 0.471 nan 8.150 nan 0.000 0.444 228 L N -0.787 120.375 121.223 -0.101 0.000 2.046 228 L HA -0.213 4.125 4.340 -0.002 0.000 0.208 228 L C 3.103 179.950 176.870 -0.039 0.000 1.077 228 L CA 1.080 55.797 54.840 -0.204 0.000 0.747 228 L CB -0.636 41.291 42.059 -0.220 0.000 0.896 228 L HN 0.455 nan 8.230 nan 0.000 0.432 229 A N 0.437 123.267 122.820 0.017 0.000 1.877 229 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 229 A C 2.026 179.591 177.584 -0.031 0.000 1.186 229 A CA 2.300 54.352 52.037 0.026 0.000 0.620 229 A CB -0.703 18.351 19.000 0.090 0.000 0.822 229 A HN 0.437 nan 8.150 nan 0.000 0.443 230 N N -0.297 118.467 118.700 0.107 0.000 2.142 230 N HA -0.096 4.643 4.740 -0.002 0.000 0.186 230 N C 1.533 177.191 175.510 0.247 0.000 1.023 230 N CA 1.432 54.618 53.050 0.227 0.000 0.852 230 N CB -0.347 38.414 38.487 0.456 0.000 0.998 230 N HN 0.215 nan 8.380 nan 0.000 0.424 231 V N 0.302 120.350 119.914 0.223 0.000 2.255 231 V HA -0.274 3.844 4.120 -0.002 0.000 0.247 231 V C 2.092 178.311 176.094 0.208 0.000 1.051 231 V CA 1.920 64.363 62.300 0.238 0.000 1.018 231 V CB -0.657 31.275 31.823 0.181 0.000 0.641 231 V HN 0.415 nan 8.190 nan 0.000 0.445 232 H N 0.371 119.446 119.070 0.008 0.000 2.353 232 H HA -0.082 4.473 4.556 -0.002 0.000 0.300 232 H C 2.164 177.461 175.328 -0.051 0.000 1.090 232 H CA 1.795 57.849 56.048 0.011 0.000 1.327 232 H CB -0.399 29.336 29.762 -0.045 0.000 1.383 232 H HN 0.366 nan 8.280 nan 0.000 0.508 233 A N -0.336 122.302 122.820 -0.304 0.000 1.908 233 A HA -0.148 4.170 4.320 -0.002 0.000 0.218 233 A C 2.131 179.393 177.584 -0.536 0.000 1.181 233 A CA 1.637 53.260 52.037 -0.690 0.000 0.627 233 A CB -1.005 16.989 19.000 -1.677 0.000 0.818 233 A HN 0.427 nan 8.150 nan 0.000 0.445 234 F N -2.202 117.662 119.950 -0.143 0.000 2.293 234 F HA -0.023 4.503 4.527 -0.003 0.000 0.297 234 F C 2.114 177.929 175.800 0.024 0.000 1.089 234 F CA 0.925 58.938 58.000 0.021 0.000 1.377 234 F CB -0.814 38.285 39.000 0.165 0.000 1.051 234 F HN 0.416 nan 8.300 nan 0.000 0.511 235 Y N 1.547 121.883 120.300 0.060 0.000 2.151 235 Y HA -0.229 4.320 4.550 -0.002 0.000 0.284 235 Y C 1.979 177.820 175.900 -0.099 0.000 1.166 235 Y CA 1.647 59.740 58.100 -0.012 0.000 1.163 235 Y CB -0.318 38.119 38.460 -0.039 0.000 0.974 235 Y HN -0.214 nan 8.280 nan 0.000 0.511 236 K N 0.245 120.466 120.400 -0.298 0.000 2.525 236 K HA 0.042 4.360 4.320 -0.002 0.000 0.192 236 K C 1.676 178.131 176.600 -0.241 0.000 1.029 236 K CA 0.689 56.753 56.287 -0.372 0.000 1.029 236 K CB 0.065 32.344 32.500 -0.368 0.000 0.814 236 K HN 0.432 nan 8.250 nan 0.000 0.503 237 R N -0.709 119.704 120.500 -0.145 0.000 2.383 237 R HA 0.288 4.626 4.340 -0.002 0.000 0.205 237 R C 0.330 176.631 176.300 0.001 0.000 0.875 237 R CA -0.121 55.938 56.100 -0.069 0.000 1.039 237 R CB 0.569 30.837 30.300 -0.052 0.000 1.267 237 R HN -0.029 nan 8.270 nan 0.000 0.635 238 L N 2.250 123.511 121.223 0.063 0.000 2.371 238 L HA 0.140 4.479 4.340 -0.002 0.000 0.272 238 L C 0.357 177.233 176.870 0.010 0.000 1.124 238 L CA -0.451 54.445 54.840 0.093 0.000 0.816 238 L CB 0.619 42.783 42.059 0.175 0.000 1.129 238 L HN 0.240 nan 8.230 nan 0.000 0.448 239 N N 3.867 122.574 118.700 0.011 0.000 2.353 239 N HA -0.037 4.702 4.740 -0.002 0.000 0.248 239 N C -1.875 173.638 175.510 0.005 0.000 1.240 239 N CA -0.861 52.182 53.050 -0.010 0.000 0.862 239 N CB 1.334 39.815 38.487 -0.010 0.000 1.086 239 N HN 0.320 nan 8.380 nan 0.000 0.453 240 P HA -0.086 nan 4.420 nan 0.000 0.228 240 P C 1.187 178.516 177.300 0.048 0.000 1.151 240 P CA 0.858 63.969 63.100 0.018 0.000 0.770 240 P CB 0.040 31.741 31.700 0.002 0.000 0.786 241 S N -1.226 114.495 115.700 0.035 0.000 2.515 241 S HA -0.021 4.447 4.470 -0.002 0.000 0.231 241 S C 0.818 175.463 174.600 0.074 0.000 0.987 241 S CA 0.346 58.573 58.200 0.046 0.000 0.936 241 S CB -0.972 62.241 63.200 0.021 0.000 0.766 241 S HN 0.071 nan 8.310 nan 0.000 0.528 242 I N 2.191 122.810 120.570 0.081 0.000 2.306 242 I HA 0.294 4.463 4.170 -0.002 0.000 0.288 242 I C 0.158 176.364 176.117 0.150 0.000 1.036 242 I CA -0.491 60.873 61.300 0.108 0.000 1.221 242 I CB 1.235 39.286 38.000 0.084 0.000 1.385 242 I HN 0.197 nan 8.210 nan 0.000 0.472 243 Q N 5.358 125.278 119.800 0.199 0.000 2.318 243 Q HA 0.588 4.927 4.340 -0.002 0.000 0.222 243 Q C -0.663 175.475 176.000 0.231 0.000 1.003 243 Q CA -0.468 55.460 55.803 0.209 0.000 0.936 243 Q CB 1.991 30.849 28.738 0.199 0.000 1.204 243 Q HN 0.542 nan 8.270 nan 0.000 0.524 244 I N 1.378 122.059 120.570 0.185 0.000 2.465 244 I HA 0.381 4.550 4.170 -0.002 0.000 0.291 244 I C -0.674 175.491 176.117 0.081 0.000 1.014 244 I CA -0.588 60.812 61.300 0.167 0.000 1.093 244 I CB 1.459 39.570 38.000 0.185 0.000 1.267 244 I HN 0.393 nan 8.210 nan 0.000 0.431 245 I N 4.465 125.070 120.570 0.058 0.000 2.359 245 I HA 0.434 4.603 4.170 -0.002 0.000 0.294 245 I C 0.597 176.704 176.117 -0.016 0.000 0.987 245 I CA -0.362 60.891 61.300 -0.079 0.000 1.225 245 I CB 1.774 39.630 38.000 -0.241 0.000 1.366 245 I HN 0.634 nan 8.210 nan 0.000 0.466 246 G N 3.685 112.449 108.800 -0.061 0.000 2.368 246 G HA2 0.635 4.594 3.960 -0.002 0.000 0.320 246 G HA3 0.635 4.594 3.960 -0.002 0.000 0.320 246 G C -0.732 173.962 174.900 -0.343 0.000 1.158 246 G CA -0.166 44.917 45.100 -0.028 0.000 0.912 246 G HN 0.512 nan 8.290 nan 0.000 0.456 247 T N 0.038 114.486 114.554 -0.177 0.000 2.916 247 T HA 0.780 5.129 4.350 -0.002 0.000 0.298 247 T C -0.059 174.652 174.700 0.018 0.000 1.031 247 T CA 0.185 62.188 62.100 -0.163 0.000 0.993 247 T CB 1.865 70.697 68.868 -0.061 0.000 1.045 247 T HN 1.732 nan 8.240 nan 0.000 0.454 248 G N 0.340 109.159 108.800 0.031 0.000 3.162 248 G HA2 0.447 4.406 3.960 -0.002 0.000 0.599 248 G HA3 0.447 4.406 3.960 -0.002 0.000 0.599 248 G C 0.554 175.591 174.900 0.228 0.000 1.335 248 G CA 0.065 45.261 45.100 0.160 0.000 1.091 248 G HN 1.600 nan 8.290 nan 0.000 0.570 249 G N -0.597 108.293 108.800 0.150 0.000 2.148 249 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.254 249 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.254 249 G C 0.826 175.797 174.900 0.119 0.000 0.981 249 G CA 0.941 46.121 45.100 0.134 0.000 0.670 249 G HN 1.749 nan 8.290 nan 0.000 0.528 253 G N 0.566 109.402 108.800 0.060 0.000 2.442 253 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.219 253 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.219 253 G C 1.363 176.345 174.900 0.136 0.000 1.141 253 G CA 1.377 46.532 45.100 0.091 0.000 0.763 253 G HN 0.978 nan 8.290 nan 0.000 0.554 254 R N 1.180 121.735 120.500 0.091 0.000 2.083 254 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 254 R C 2.095 178.532 176.300 0.227 0.000 1.137 254 R CA 2.128 58.308 56.100 0.133 0.000 0.951 254 R CB -0.702 29.633 30.300 0.059 0.000 0.851 254 R HN 0.280 nan 8.270 nan 0.000 0.434 255 D N 0.234 120.735 120.400 0.168 0.000 2.104 255 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 255 D C 1.785 178.245 176.300 0.267 0.000 0.994 255 D CA 1.851 55.966 54.000 0.192 0.000 0.830 255 D CB -0.537 40.356 40.800 0.156 0.000 0.959 255 D HN 0.437 nan 8.370 nan 0.000 0.452 256 A N 0.690 123.651 122.820 0.234 0.000 1.902 256 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 256 A C 2.116 179.882 177.584 0.304 0.000 1.181 256 A CA 1.111 53.288 52.037 0.232 0.000 0.623 256 A CB -1.052 18.055 19.000 0.178 0.000 0.818 256 A HN 0.229 nan 8.150 nan 0.000 0.443 257 F N 1.170 121.229 119.950 0.182 0.000 2.091 257 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 257 F C 2.187 178.124 175.800 0.229 0.000 1.103 257 F CA 2.363 60.500 58.000 0.229 0.000 1.228 257 F CB -0.364 38.692 39.000 0.094 0.000 0.984 257 F HN 0.394 nan 8.300 nan 0.000 0.477 258 E N -1.186 119.105 120.200 0.150 0.000 2.110 258 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 258 E C 2.206 178.754 176.600 -0.087 0.000 0.988 258 E CA 1.210 57.594 56.400 -0.028 0.000 0.804 258 E CB -0.452 29.271 29.700 0.039 0.000 0.745 258 E HN 0.568 nan 8.360 nan 0.000 0.458 259 H N 0.489 119.551 119.070 -0.014 0.000 2.321 259 H HA -0.096 4.458 4.556 -0.002 0.000 0.300 259 H C 2.316 177.585 175.328 -0.098 0.000 1.087 259 H CA 1.342 57.371 56.048 -0.031 0.000 1.319 259 H CB -0.052 29.712 29.762 0.004 0.000 1.379 259 H HN 0.163 nan 8.280 nan 0.000 0.501 260 I N 0.597 121.184 120.570 0.027 0.000 2.226 260 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 260 I C 2.748 178.686 176.117 -0.298 0.000 1.100 260 I CA 0.657 61.863 61.300 -0.157 0.000 1.374 260 I CB -0.255 37.651 38.000 -0.158 0.000 1.057 260 I HN 0.172 nan 8.210 nan 0.000 0.413 261 L N 0.044 121.114 121.223 -0.256 0.000 2.043 261 L HA -0.301 4.038 4.340 -0.002 0.000 0.212 261 L C 2.497 179.206 176.870 -0.269 0.000 1.075 261 L CA 1.620 56.296 54.840 -0.273 0.000 0.752 261 L CB -0.393 41.466 42.059 -0.333 0.000 0.891 261 L HN 0.450 nan 8.230 nan 0.000 0.432 262 C N -0.591 118.568 119.300 -0.235 0.000 2.456 262 C HA 0.100 4.559 4.460 -0.002 0.000 0.279 262 C C 1.828 176.680 174.990 -0.230 0.000 1.427 262 C CA 0.754 59.682 59.018 -0.149 0.000 1.778 262 C CB -0.787 26.893 27.740 -0.100 0.000 1.842 262 C HN 0.874 nan 8.230 nan 0.000 0.531 263 G N -0.975 107.552 108.800 -0.454 0.000 2.551 263 G HA2 0.116 4.075 3.960 -0.002 0.000 0.186 263 G HA3 0.116 4.075 3.960 -0.002 0.000 0.186 263 G C 0.208 174.914 174.900 -0.322 0.000 1.002 263 G CA 0.016 44.638 45.100 -0.798 0.000 0.723 263 G HN 0.740 nan 8.290 nan 0.000 0.481 264 A N 0.847 123.580 122.820 -0.145 0.000 2.567 264 A HA 0.588 4.907 4.320 -0.002 0.000 0.240 264 A C 1.436 178.956 177.584 -0.106 0.000 1.053 264 A CA 1.453 53.459 52.037 -0.053 0.000 0.755 264 A CB 0.412 19.428 19.000 0.026 0.000 0.978 264 A HN 0.830 nan 8.150 nan 0.000 0.507 265 S N 0.423 116.082 115.700 -0.069 0.000 2.503 265 S HA 0.198 4.666 4.470 -0.002 0.000 0.217 265 S C 0.367 174.910 174.600 -0.095 0.000 0.999 265 S CA 0.955 59.113 58.200 -0.070 0.000 0.914 265 S CB -0.223 62.973 63.200 -0.007 0.000 0.782 265 S HN 0.807 nan 8.310 nan 0.000 0.520 266 M N 0.832 120.352 119.600 -0.134 0.000 2.465 266 M HA 0.506 4.984 4.480 -0.002 0.000 0.284 266 M C -2.307 173.875 176.300 -0.196 0.000 1.212 266 M CA -0.360 54.816 55.300 -0.206 0.000 0.910 266 M CB 1.802 34.188 32.600 -0.356 0.000 1.725 266 M HN -0.201 nan 8.290 nan 0.000 0.477 267 V N 3.888 123.695 119.914 -0.180 0.000 2.604 267 V HA 0.614 4.732 4.120 -0.002 0.000 0.305 267 V C -0.811 175.185 176.094 -0.164 0.000 1.043 267 V CA -0.602 61.587 62.300 -0.184 0.000 0.888 267 V CB 1.992 33.749 31.823 -0.110 0.000 0.995 267 V HN 0.851 nan 8.190 nan 0.000 0.429 268 Q N 3.751 123.437 119.800 -0.189 0.000 2.345 268 Q HA 0.715 5.054 4.340 -0.002 0.000 0.268 268 Q C -1.353 174.615 176.000 -0.054 0.000 1.054 268 Q CA -0.734 55.005 55.803 -0.107 0.000 0.835 268 Q CB 3.206 31.856 28.738 -0.147 0.000 1.339 268 Q HN 0.622 nan 8.270 nan 0.000 0.447 269 I N 0.622 121.211 120.570 0.032 0.000 2.447 269 I HA 0.371 4.540 4.170 -0.002 0.000 0.287 269 I C 0.439 176.582 176.117 0.044 0.000 1.023 269 I CA -0.433 60.878 61.300 0.018 0.000 1.083 269 I CB 1.866 39.850 38.000 -0.027 0.000 1.245 269 I HN 0.842 nan 8.210 nan 0.000 0.434 270 G N 2.886 111.716 108.800 0.050 0.000 2.534 270 G HA2 0.005 3.963 3.960 -0.002 0.000 0.224 270 G HA3 0.005 3.963 3.960 -0.002 0.000 0.224 270 G C 1.067 176.040 174.900 0.123 0.000 1.822 270 G CA 0.555 45.709 45.100 0.089 0.000 0.805 270 G HN 0.459 nan 8.290 nan 0.000 0.649 271 T N 2.225 116.853 114.554 0.124 0.000 2.624 271 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 271 T C 2.709 177.500 174.700 0.151 0.000 1.041 271 T CA 2.283 64.479 62.100 0.160 0.000 1.159 271 T CB -0.600 68.340 68.868 0.119 0.000 0.863 271 T HN 0.397 nan 8.240 nan 0.000 0.434 272 A N 0.961 123.825 122.820 0.073 0.000 1.933 272 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 272 A C 2.260 179.836 177.584 -0.014 0.000 1.175 272 A CA 1.468 53.520 52.037 0.025 0.000 0.628 272 A CB -0.740 18.250 19.000 -0.017 0.000 0.814 272 A HN 0.433 nan 8.150 nan 0.000 0.444 273 L N -0.969 120.232 121.223 -0.038 0.000 2.093 273 L HA -0.111 4.227 4.340 -0.002 0.000 0.208 273 L C 2.236 179.110 176.870 0.007 0.000 1.085 273 L CA 2.759 57.532 54.840 -0.113 0.000 0.755 273 L CB -0.914 41.070 42.059 -0.125 0.000 0.904 273 L HN 0.601 nan 8.230 nan 0.000 0.435 274 H N -0.989 118.093 119.070 0.019 0.000 2.387 274 H HA -0.156 4.399 4.556 -0.002 0.000 0.299 274 H C 2.156 177.496 175.328 0.020 0.000 1.099 274 H CA 2.231 58.295 56.048 0.027 0.000 1.315 274 H CB 0.209 29.975 29.762 0.007 0.000 1.380 274 H HN 0.543 nan 8.280 nan 0.000 0.513 275 Q N -0.744 119.163 119.800 0.179 0.000 2.163 275 Q HA -0.071 4.267 4.340 -0.002 0.000 0.198 275 Q C 1.935 177.952 176.000 0.028 0.000 0.954 275 Q CA 1.283 57.162 55.803 0.126 0.000 0.851 275 Q CB 0.367 29.185 28.738 0.133 0.000 0.928 275 Q HN 0.584 nan 8.270 nan 0.000 0.459 276 E N -0.561 119.628 120.200 -0.019 0.000 2.413 276 E HA 0.150 4.499 4.350 -0.002 0.000 0.203 276 E C 0.239 176.783 176.600 -0.093 0.000 0.957 276 E CA 0.464 56.830 56.400 -0.056 0.000 0.950 276 E CB 0.596 30.247 29.700 -0.081 0.000 0.957 276 E HN 0.277 nan 8.360 nan 0.000 0.497 277 G N 0.978 109.698 108.800 -0.133 0.000 2.795 277 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.664 277 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.664 277 G C -2.109 172.595 174.900 -0.327 0.000 1.381 277 G CA -0.366 44.605 45.100 -0.215 0.000 0.853 277 G HN 0.067 nan 8.290 nan 0.000 0.545 278 P HA -0.090 nan 4.420 nan 0.000 0.226 278 P C 1.851 179.119 177.300 -0.053 0.000 1.146 278 P CA 1.737 64.710 63.100 -0.212 0.000 0.773 278 P CB -0.035 31.569 31.700 -0.160 0.000 0.772 279 Q N -0.365 119.382 119.800 -0.089 0.000 2.291 279 Q HA -0.149 4.190 4.340 -0.002 0.000 0.206 279 Q C 2.006 177.964 176.000 -0.070 0.000 0.976 279 Q CA 0.966 56.749 55.803 -0.033 0.000 0.875 279 Q CB -1.116 27.603 28.738 -0.032 0.000 0.927 279 Q HN 0.267 nan 8.270 nan 0.000 0.450 280 I N 0.222 120.664 120.570 -0.213 0.000 2.454 280 I HA -0.242 3.927 4.170 -0.002 0.000 0.254 280 I C 1.155 177.132 176.117 -0.232 0.000 1.156 280 I CA 0.874 62.015 61.300 -0.266 0.000 1.433 280 I CB 0.025 37.783 38.000 -0.403 0.000 1.082 280 I HN 0.114 nan 8.210 nan 0.000 0.432 281 F N 1.139 121.078 119.950 -0.019 0.000 2.113 281 F HA -0.199 4.327 4.527 -0.002 0.000 0.297 281 F C 2.501 178.307 175.800 0.011 0.000 1.103 281 F CA 1.660 59.658 58.000 -0.003 0.000 1.248 281 F CB -0.977 38.022 39.000 -0.002 0.000 0.999 281 F HN -0.046 nan 8.300 nan 0.000 0.475 282 K N 0.729 121.241 120.400 0.187 0.000 2.020 282 K HA -0.283 4.036 4.320 -0.002 0.000 0.212 282 K C 2.436 179.080 176.600 0.074 0.000 1.050 282 K CA 1.991 58.346 56.287 0.113 0.000 0.929 282 K CB -0.235 32.315 32.500 0.082 0.000 0.714 282 K HN 0.129 nan 8.250 nan 0.000 0.443 283 R N 0.620 121.144 120.500 0.040 0.000 2.082 283 R HA -0.126 4.212 4.340 -0.002 0.000 0.234 283 R C 2.344 178.662 176.300 0.030 0.000 1.136 283 R CA 2.067 58.179 56.100 0.020 0.000 0.935 283 R CB -0.374 29.921 30.300 -0.008 0.000 0.842 283 R HN 0.304 nan 8.270 nan 0.000 0.430 284 I N 0.506 121.095 120.570 0.031 0.000 2.286 284 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 284 I C 2.093 178.260 176.117 0.084 0.000 1.115 284 I CA 1.451 62.781 61.300 0.049 0.000 1.392 284 I CB -0.339 37.686 38.000 0.041 0.000 1.065 284 I HN 0.325 nan 8.210 nan 0.000 0.418 285 T N 0.599 115.219 114.554 0.109 0.000 2.684 285 T HA -0.261 4.088 4.350 -0.002 0.000 0.267 285 T C 1.941 176.693 174.700 0.088 0.000 1.036 285 T CA 1.628 63.797 62.100 0.115 0.000 1.148 285 T CB -0.204 68.738 68.868 0.125 0.000 0.863 285 T HN 0.314 nan 8.240 nan 0.000 0.436 286 K N 0.985 121.426 120.400 0.067 0.000 2.032 286 K HA -0.180 4.139 4.320 -0.002 0.000 0.209 286 K C 2.218 178.836 176.600 0.030 0.000 1.048 286 K CA 1.715 58.030 56.287 0.045 0.000 0.927 286 K CB -0.090 32.431 32.500 0.034 0.000 0.712 286 K HN 0.418 nan 8.250 nan 0.000 0.441 287 E N 0.594 120.810 120.200 0.027 0.000 2.110 287 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 287 E C 0.966 177.567 176.600 0.002 0.000 0.988 287 E CA 0.419 56.822 56.400 0.006 0.000 0.804 287 E CB -0.146 29.559 29.700 0.009 0.000 0.745 287 E HN 0.181 nan 8.360 nan 0.000 0.458 291 I N 1.011 121.465 120.570 -0.194 0.000 2.226 291 I HA -0.299 3.869 4.170 -0.002 0.000 0.245 291 I C 2.708 178.609 176.117 -0.359 0.000 1.100 291 I CA 1.983 63.061 61.300 -0.369 0.000 1.374 291 I CB -0.293 37.322 38.000 -0.642 0.000 1.057 291 I HN 0.414 nan 8.210 nan 0.000 0.413 292 M N -0.220 119.257 119.600 -0.206 0.000 2.086 292 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 292 M C 2.387 178.614 176.300 -0.123 0.000 1.067 292 M CA 2.000 57.249 55.300 -0.085 0.000 1.116 292 M CB -0.741 31.924 32.600 0.107 0.000 1.348 292 M HN 0.231 nan 8.290 nan 0.000 0.407 293 T N -0.021 114.480 114.554 -0.089 0.000 2.622 293 T HA -0.230 4.119 4.350 -0.002 0.000 0.266 293 T C 1.629 176.245 174.700 -0.140 0.000 1.047 293 T CA 1.833 63.883 62.100 -0.082 0.000 1.159 293 T CB -0.420 68.416 68.868 -0.053 0.000 0.863 293 T HN 0.509 nan 8.240 nan 0.000 0.422 294 E N 0.405 120.504 120.200 -0.168 0.000 2.171 294 E HA -0.239 4.109 4.350 -0.002 0.000 0.197 294 E C 1.906 178.356 176.600 -0.250 0.000 0.997 294 E CA 1.258 57.547 56.400 -0.184 0.000 0.810 294 E CB 0.016 29.603 29.700 -0.189 0.000 0.738 294 E HN 0.154 nan 8.360 nan 0.000 0.467 295 K N -1.049 119.123 120.400 -0.381 0.000 2.356 295 K HA 0.112 4.430 4.320 -0.002 0.000 0.195 295 K C 0.783 177.008 176.600 -0.625 0.000 1.037 295 K CA 0.803 56.725 56.287 -0.608 0.000 1.014 295 K CB 0.615 32.507 32.500 -1.014 0.000 0.815 295 K HN 0.283 nan 8.250 nan 0.000 0.507 296 G N 0.092 108.669 108.800 -0.373 0.000 2.137 296 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.237 296 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.237 296 G C -0.628 174.250 174.900 -0.036 0.000 1.002 296 G CA -0.061 44.933 45.100 -0.177 0.000 0.702 296 G HN 0.113 nan 8.290 nan 0.000 0.515 297 Y N 0.345 120.662 120.300 0.027 0.000 2.304 297 Y HA 0.528 5.077 4.550 -0.002 0.000 0.328 297 Y C 1.421 177.383 175.900 0.104 0.000 1.123 297 Y CA -0.804 57.354 58.100 0.097 0.000 1.218 297 Y CB 0.975 39.508 38.460 0.122 0.000 1.207 297 Y HN 0.302 nan 8.280 nan 0.000 0.495 298 E N 0.397 120.775 120.200 0.296 0.000 2.330 298 E HA 0.073 4.421 4.350 -0.002 0.000 0.200 298 E C 0.050 176.756 176.600 0.177 0.000 0.922 298 E CA 0.663 57.173 56.400 0.182 0.000 0.935 298 E CB 0.622 30.395 29.700 0.122 0.000 0.917 298 E HN 0.699 nan 8.360 nan 0.000 0.491 299 T N -2.894 111.778 114.554 0.197 0.000 2.865 299 T HA 0.334 4.683 4.350 -0.002 0.000 0.294 299 T C 0.964 175.763 174.700 0.165 0.000 1.119 299 T CA -0.803 61.389 62.100 0.154 0.000 1.007 299 T CB 1.075 69.991 68.868 0.081 0.000 1.225 299 T HN -0.128 nan 8.240 nan 0.000 0.515 300 L N 0.370 121.626 121.223 0.055 0.000 2.079 300 L HA -0.084 4.254 4.340 -0.002 0.000 0.210 300 L C 2.839 179.471 176.870 -0.396 0.000 1.081 300 L CA 1.906 56.595 54.840 -0.251 0.000 0.752 300 L CB -0.708 41.213 42.059 -0.230 0.000 0.896 300 L HN 0.918 nan 8.230 nan 0.000 0.433 301 E N 0.475 120.579 120.200 -0.161 0.000 2.219 301 E HA -0.265 4.084 4.350 -0.002 0.000 0.198 301 E C 1.312 177.833 176.600 -0.131 0.000 0.998 301 E CA 1.360 57.681 56.400 -0.132 0.000 0.818 301 E CB 0.100 29.774 29.700 -0.042 0.000 0.741 301 E HN 0.480 nan 8.360 nan 0.000 0.477 302 D N -0.677 119.677 120.400 -0.077 0.000 2.264 302 D HA -0.131 4.508 4.640 -0.002 0.000 0.208 302 D C 1.248 177.406 176.300 -0.236 0.000 0.966 302 D CA 0.951 54.911 54.000 -0.066 0.000 0.864 302 D CB 0.018 40.860 40.800 0.070 0.000 0.933 302 D HN 0.441 nan 8.370 nan 0.000 0.499 303 F N -1.517 118.142 119.950 -0.485 0.000 2.925 303 F HA 0.333 4.858 4.527 -0.002 0.000 0.355 303 F C 0.414 176.025 175.800 -0.316 0.000 1.073 303 F CA -0.870 56.822 58.000 -0.512 0.000 1.127 303 F CB -0.264 38.256 39.000 -0.801 0.000 1.123 303 F HN -0.379 nan 8.300 nan 0.000 0.551 304 R N 1.969 122.014 120.500 -0.759 0.000 2.502 304 R HA 0.367 4.706 4.340 -0.002 0.000 0.292 304 R C 1.327 177.402 176.300 -0.375 0.000 0.998 304 R CA 1.426 57.158 56.100 -0.614 0.000 1.056 304 R CB -0.059 29.941 30.300 -0.501 0.000 0.939 304 R HN 0.781 nan 8.270 nan 0.000 0.411 305 G N 3.830 112.363 108.800 -0.446 0.000 2.162 305 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.260 305 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.260 305 G C 0.331 175.209 174.900 -0.038 0.000 0.976 305 G CA 0.320 45.142 45.100 -0.462 0.000 0.655 305 G HN 0.593 nan 8.290 nan 0.000 0.533 306 K N -0.228 120.132 120.400 -0.067 0.000 2.500 306 K HA 0.323 4.641 4.320 -0.002 0.000 0.206 306 K C 1.001 177.611 176.600 0.016 0.000 1.034 306 K CA -0.608 55.689 56.287 0.017 0.000 1.179 306 K CB 0.187 32.696 32.500 0.015 0.000 0.884 306 K HN 0.517 nan 8.250 nan 0.000 0.493 307 L N 1.990 123.192 121.223 -0.034 0.000 2.559 307 L HA -0.072 4.267 4.340 -0.002 0.000 0.282 307 L C -0.546 176.312 176.870 -0.019 0.000 1.232 307 L CA 0.602 55.389 54.840 -0.088 0.000 0.885 307 L CB -0.042 41.840 42.059 -0.295 0.000 1.131 307 L HN 0.144 nan 8.230 nan 0.000 0.498 308 N N 3.463 122.158 118.700 -0.009 0.000 2.430 308 N HA 0.675 5.414 4.740 -0.002 0.000 0.292 308 N C -0.429 175.087 175.510 0.010 0.000 1.051 308 N CA -0.252 52.811 53.050 0.021 0.000 0.917 308 N CB 1.399 39.908 38.487 0.037 0.000 1.164 308 N HN 0.915 nan 8.380 nan 0.000 0.484 309 A N 1.966 124.803 122.820 0.029 0.000 2.280 309 A HA 0.353 4.672 4.320 -0.002 0.000 0.268 309 A C 0.276 177.874 177.584 0.022 0.000 1.111 309 A CA -0.276 51.777 52.037 0.026 0.000 0.814 309 A CB 0.263 19.284 19.000 0.036 0.000 1.093 309 A HN 0.629 nan 8.150 nan 0.000 0.498 310 M N 0.813 120.425 119.600 0.020 0.000 2.241 310 M HA 0.363 4.841 4.480 -0.002 0.000 0.335 310 M C 1.080 177.392 176.300 0.020 0.000 1.122 310 M CA -0.048 55.263 55.300 0.019 0.000 1.164 310 M CB 0.864 33.474 32.600 0.017 0.000 1.459 310 M HN 0.917 nan 8.290 nan 0.000 0.461 311 A N 0.000 122.832 122.820 0.019 0.000 2.254 311 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 311 A CA 0.000 52.048 52.037 0.018 0.000 0.836 311 A CB 0.000 19.010 19.000 0.016 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486