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 2uxh_1_B DATA FIRST_RESID 6 DATA SEQUENCE KEEAQETRAQ IIEAAERAFY KRGVARTTLA DIAELAGVTR GAIYWHFNNK DATA SEQUENCE AELVQALLDS LHETHDHLAR ASESEDEVDP LGCMRKLLLQ VFNELVLDAR DATA SEQUENCE TRRINEILHH KCEFTDDMCE IRQQRQSAVL DCHKGITLAL ANAVRRGQLP DATA SEQUENCE GELDAERAAV AMFAYVDGLI RRWLLLPDSV DLLGDVEKWV DTGLDMLRLS DATA SEQUENCE PALRK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.626 176.600 0.043 0.000 0.988 6 K CA 0.000 56.303 56.287 0.026 0.000 0.838 6 K CB 0.000 32.510 32.500 0.017 0.000 1.064 7 E N 0.630 120.846 120.200 0.027 0.000 2.645 7 E HA 0.643 5.002 4.350 0.016 0.000 0.198 7 E C 1.191 177.767 176.600 -0.041 0.000 1.091 7 E CA 1.144 57.541 56.400 -0.004 0.000 1.096 7 E CB -0.966 28.731 29.700 -0.005 0.000 2.013 7 E HN 1.817 nan 8.360 nan 0.000 0.537 8 E N -0.103 120.039 120.200 -0.097 0.000 2.428 8 E HA 0.561 4.920 4.350 0.016 0.000 0.257 8 E C 0.519 177.070 176.600 -0.083 0.000 1.197 8 E CA -0.093 56.222 56.400 -0.142 0.000 0.974 8 E CB 0.020 29.543 29.700 -0.295 0.000 0.976 8 E HN 1.339 nan 8.360 nan 0.000 0.463 9 A N 1.256 124.050 122.820 -0.044 0.000 2.544 9 A HA 0.317 4.646 4.320 0.016 0.000 0.301 9 A C 1.405 179.096 177.584 0.177 0.000 1.368 9 A CA 0.672 52.740 52.037 0.051 0.000 1.045 9 A CB -0.416 18.608 19.000 0.040 0.000 1.129 9 A HN 0.884 nan 8.150 nan 0.000 0.540 10 Q N 2.120 122.027 119.800 0.179 0.000 2.190 10 Q HA -0.358 3.991 4.340 0.016 0.000 0.220 10 Q C 1.287 177.358 176.000 0.119 0.000 1.080 10 Q CA 3.381 59.291 55.803 0.178 0.000 0.946 10 Q CB -0.289 28.510 28.738 0.101 0.000 1.070 10 Q HN 0.879 nan 8.270 nan 0.000 0.468 11 E N -0.366 119.871 120.200 0.061 0.000 2.311 11 E HA 0.119 4.478 4.350 0.016 0.000 0.198 11 E C 1.097 177.702 176.600 0.008 0.000 1.115 11 E CA 0.536 56.946 56.400 0.016 0.000 1.140 11 E CB -0.432 29.275 29.700 0.011 0.000 1.204 11 E HN 0.619 nan 8.360 nan 0.000 0.446 12 T N -0.252 114.326 114.554 0.039 0.000 2.857 12 T HA -0.071 4.288 4.350 0.016 0.000 0.266 12 T C 2.062 176.715 174.700 -0.078 0.000 1.048 12 T CA 1.008 63.133 62.100 0.041 0.000 1.139 12 T CB -0.089 68.876 68.868 0.162 0.000 0.874 12 T HN 0.522 nan 8.240 nan 0.000 0.455 13 R N 1.235 121.524 120.500 -0.353 0.000 2.094 13 R HA -0.118 4.231 4.340 0.016 0.000 0.239 13 R C 2.579 178.814 176.300 -0.108 0.000 1.137 13 R CA 1.721 57.504 56.100 -0.528 0.000 0.943 13 R CB -0.535 29.351 30.300 -0.691 0.000 0.850 13 R HN 0.365 nan 8.270 nan 0.000 0.433 14 A N -0.100 122.676 122.820 -0.072 0.000 1.933 14 A HA -0.209 4.121 4.320 0.016 0.000 0.218 14 A C 2.371 179.941 177.584 -0.024 0.000 1.175 14 A CA 2.075 54.097 52.037 -0.025 0.000 0.628 14 A CB -1.153 17.836 19.000 -0.019 0.000 0.814 14 A HN 0.654 nan 8.150 nan 0.000 0.444 15 Q N -0.220 119.566 119.800 -0.024 0.000 2.224 15 Q HA 0.047 4.396 4.340 0.016 0.000 0.203 15 Q C 1.978 177.961 176.000 -0.029 0.000 0.970 15 Q CA 1.576 57.366 55.803 -0.022 0.000 0.865 15 Q CB -0.920 27.811 28.738 -0.012 0.000 0.922 15 Q HN 0.800 nan 8.270 nan 0.000 0.445 16 I N -0.420 120.143 120.570 -0.011 0.000 2.333 16 I HA -0.132 4.047 4.170 0.016 0.000 0.246 16 I C 2.366 178.422 176.117 -0.101 0.000 1.106 16 I CA 0.895 62.183 61.300 -0.020 0.000 1.411 16 I CB -0.109 37.948 38.000 0.095 0.000 1.082 16 I HN 0.310 nan 8.210 nan 0.000 0.420 17 I N 0.821 121.350 120.570 -0.069 0.000 2.248 17 I HA -0.316 3.864 4.170 0.016 0.000 0.248 17 I C 2.359 178.405 176.117 -0.118 0.000 1.107 17 I CA 1.648 62.881 61.300 -0.112 0.000 1.373 17 I CB -0.308 37.676 38.000 -0.027 0.000 1.055 17 I HN 0.272 nan 8.210 nan 0.000 0.418 18 E N 0.463 120.613 120.200 -0.084 0.000 2.152 18 E HA -0.139 4.221 4.350 0.016 0.000 0.192 18 E C 2.291 178.829 176.600 -0.105 0.000 0.983 18 E CA 1.042 57.395 56.400 -0.078 0.000 0.818 18 E CB -0.104 29.564 29.700 -0.053 0.000 0.758 18 E HN 0.525 nan 8.360 nan 0.000 0.467 19 A N 1.415 124.161 122.820 -0.123 0.000 1.930 19 A HA 0.038 4.368 4.320 0.016 0.000 0.215 19 A C 2.367 179.800 177.584 -0.252 0.000 1.176 19 A CA 1.227 53.177 52.037 -0.145 0.000 0.632 19 A CB -0.405 18.524 19.000 -0.117 0.000 0.819 19 A HN 0.265 nan 8.150 nan 0.000 0.445 20 A N 0.338 122.942 122.820 -0.361 0.000 1.883 20 A HA -0.211 4.118 4.320 0.016 0.000 0.217 20 A C 1.880 179.033 177.584 -0.719 0.000 1.186 20 A CA 1.740 53.345 52.037 -0.720 0.000 0.624 20 A CB -0.604 17.955 19.000 -0.736 0.000 0.822 20 A HN 0.633 nan 8.150 nan 0.000 0.444 21 E N -0.580 119.444 120.200 -0.294 0.000 2.110 21 E HA -0.196 4.163 4.350 0.016 0.000 0.193 21 E C 2.338 178.947 176.600 0.014 0.000 0.988 21 E CA 1.148 57.517 56.400 -0.052 0.000 0.804 21 E CB -0.182 29.513 29.700 -0.010 0.000 0.745 21 E HN 0.541 nan 8.360 nan 0.000 0.458 22 R N 0.420 120.886 120.500 -0.056 0.000 2.062 22 R HA -0.038 4.311 4.340 0.016 0.000 0.229 22 R C 2.437 178.757 176.300 0.034 0.000 1.128 22 R CA 1.023 57.121 56.100 -0.004 0.000 0.960 22 R CB -0.294 29.981 30.300 -0.042 0.000 0.855 22 R HN 0.104 nan 8.270 nan 0.000 0.432 23 A N 1.015 123.793 122.820 -0.069 0.000 1.858 23 A HA -0.143 4.186 4.320 0.016 0.000 0.216 23 A C 2.053 179.716 177.584 0.130 0.000 1.190 23 A CA 1.240 53.257 52.037 -0.033 0.000 0.617 23 A CB -0.873 18.032 19.000 -0.159 0.000 0.827 23 A HN 0.269 nan 8.150 nan 0.000 0.443 24 F N -2.504 117.471 119.950 0.040 0.000 2.171 24 F HA -0.193 4.341 4.527 0.012 0.000 0.300 24 F C 2.361 178.201 175.800 0.066 0.000 1.090 24 F CA 1.277 59.300 58.000 0.038 0.000 1.293 24 F CB -0.342 38.678 39.000 0.032 0.000 1.013 24 F HN 0.389 nan 8.300 nan 0.000 0.486 25 Y N 1.402 121.816 120.300 0.191 0.000 2.242 25 Y HA -0.232 4.328 4.550 0.016 0.000 0.291 25 Y C 2.493 178.439 175.900 0.076 0.000 1.137 25 Y CA 1.783 59.950 58.100 0.112 0.000 1.181 25 Y CB -0.229 38.275 38.460 0.075 0.000 0.989 25 Y HN -0.091 nan 8.280 nan 0.000 0.527 26 K N 0.620 121.168 120.400 0.247 0.000 1.984 26 K HA -0.199 4.130 4.320 0.016 0.000 0.209 26 K C 1.982 178.617 176.600 0.059 0.000 1.046 26 K CA 1.964 58.342 56.287 0.151 0.000 0.934 26 K CB -0.177 32.396 32.500 0.122 0.000 0.717 26 K HN 0.419 nan 8.250 nan 0.000 0.438 27 R N -0.649 119.896 120.500 0.074 0.000 2.476 27 R HA 0.258 4.607 4.340 0.016 0.000 0.276 27 R C -0.040 176.283 176.300 0.039 0.000 0.941 27 R CA 0.273 56.401 56.100 0.046 0.000 1.088 27 R CB 0.750 31.081 30.300 0.051 0.000 1.216 27 R HN 0.297 nan 8.270 nan 0.000 0.533 28 G N 0.236 109.070 108.800 0.057 0.000 2.730 28 G HA2 -0.232 3.738 3.960 0.016 0.000 0.686 28 G HA3 -0.232 3.738 3.960 0.016 0.000 0.686 28 G C 0.337 175.242 174.900 0.009 0.000 1.343 28 G CA -0.454 44.650 45.100 0.007 0.000 0.826 28 G HN -0.032 nan 8.290 nan 0.000 0.582 29 V N 1.314 121.128 119.914 -0.167 0.000 2.358 29 V HA -0.044 4.085 4.120 0.016 0.000 0.246 29 V C 3.382 179.394 176.094 -0.137 0.000 1.047 29 V CA 3.241 65.325 62.300 -0.361 0.000 1.035 29 V CB -1.278 30.182 31.823 -0.606 0.000 0.658 29 V HN 1.816 nan 8.190 nan 0.000 0.452 30 A N 0.295 123.064 122.820 -0.085 0.000 1.948 30 A HA -0.226 4.103 4.320 0.016 0.000 0.220 30 A C 2.258 179.844 177.584 0.003 0.000 1.177 30 A CA 1.983 53.999 52.037 -0.034 0.000 0.636 30 A CB -0.372 18.611 19.000 -0.029 0.000 0.815 30 A HN 0.588 nan 8.150 nan 0.000 0.449 31 R N -1.024 119.487 120.500 0.018 0.000 2.472 31 R HA 0.149 4.498 4.340 0.016 0.000 0.279 31 R C -0.501 175.838 176.300 0.064 0.000 0.953 31 R CA 0.035 56.156 56.100 0.035 0.000 1.088 31 R CB 0.418 30.732 30.300 0.024 0.000 1.197 31 R HN 0.259 nan 8.270 nan 0.000 0.536 32 T N 1.750 116.367 114.554 0.106 0.000 2.817 32 T HA 0.173 4.532 4.350 0.016 0.000 0.293 32 T C 0.501 175.281 174.700 0.133 0.000 0.964 32 T CA -0.176 62.017 62.100 0.155 0.000 1.085 32 T CB 1.483 70.548 68.868 0.327 0.000 0.921 32 T HN 0.199 nan 8.240 nan 0.000 0.502 33 T N 0.807 115.412 114.554 0.085 0.000 2.948 33 T HA 0.513 4.873 4.350 0.016 0.000 0.285 33 T C 1.563 176.282 174.700 0.032 0.000 1.019 33 T CA -1.093 61.045 62.100 0.064 0.000 1.013 33 T CB 0.765 69.661 68.868 0.047 0.000 1.117 33 T HN 0.358 nan 8.240 nan 0.000 0.533 34 L N 0.633 121.860 121.223 0.006 0.000 2.083 34 L HA -0.030 4.320 4.340 0.016 0.000 0.209 34 L C 3.201 180.038 176.870 -0.055 0.000 1.083 34 L CA 1.549 56.352 54.840 -0.061 0.000 0.752 34 L CB -1.100 40.873 42.059 -0.143 0.000 0.899 34 L HN 0.954 nan 8.230 nan 0.000 0.433 35 A N 0.368 123.177 122.820 -0.018 0.000 1.908 35 A HA -0.252 4.078 4.320 0.016 0.000 0.218 35 A C 1.871 179.448 177.584 -0.012 0.000 1.181 35 A CA 2.128 54.162 52.037 -0.006 0.000 0.627 35 A CB -0.503 18.506 19.000 0.016 0.000 0.818 35 A HN 0.394 nan 8.150 nan 0.000 0.445 36 D N 0.117 120.511 120.400 -0.010 0.000 2.097 36 D HA -0.133 4.516 4.640 0.016 0.000 0.195 36 D C 1.863 178.137 176.300 -0.044 0.000 0.989 36 D CA 1.341 55.331 54.000 -0.015 0.000 0.827 36 D CB -0.465 40.334 40.800 -0.001 0.000 0.966 36 D HN 0.539 nan 8.370 nan 0.000 0.456 37 I N 1.177 121.702 120.570 -0.074 0.000 2.179 37 I HA -0.240 3.939 4.170 0.016 0.000 0.242 37 I C 2.500 178.565 176.117 -0.087 0.000 1.088 37 I CA 1.057 62.283 61.300 -0.124 0.000 1.357 37 I CB -0.219 37.667 38.000 -0.190 0.000 1.051 37 I HN -0.070 nan 8.210 nan 0.000 0.409 38 A N 0.246 123.028 122.820 -0.063 0.000 1.877 38 A HA -0.240 4.089 4.320 0.016 0.000 0.216 38 A C 2.239 179.808 177.584 -0.025 0.000 1.186 38 A CA 1.695 53.710 52.037 -0.036 0.000 0.620 38 A CB -0.645 18.338 19.000 -0.029 0.000 0.822 38 A HN 0.410 nan 8.150 nan 0.000 0.443 39 E N -0.982 119.205 120.200 -0.022 0.000 2.085 39 E HA -0.212 4.147 4.350 0.016 0.000 0.194 39 E C 1.844 178.431 176.600 -0.021 0.000 0.994 39 E CA 1.247 57.638 56.400 -0.016 0.000 0.801 39 E CB -0.188 29.506 29.700 -0.011 0.000 0.743 39 E HN 0.434 nan 8.360 nan 0.000 0.453 40 L N 0.066 121.268 121.223 -0.034 0.000 2.156 40 L HA -0.050 4.300 4.340 0.016 0.000 0.208 40 L C 2.027 178.873 176.870 -0.040 0.000 1.095 40 L CA 1.531 56.347 54.840 -0.039 0.000 0.770 40 L CB -0.364 41.661 42.059 -0.057 0.000 0.914 40 L HN 0.020 nan 8.230 nan 0.000 0.439 41 A N -1.420 121.375 122.820 -0.041 0.000 2.169 41 A HA 0.350 4.679 4.320 0.016 0.000 0.212 41 A C 1.700 179.274 177.584 -0.016 0.000 1.153 41 A CA 0.697 52.715 52.037 -0.031 0.000 0.756 41 A CB -0.671 18.311 19.000 -0.029 0.000 0.813 41 A HN 0.614 nan 8.150 nan 0.000 0.471 42 G N -1.059 107.733 108.800 -0.014 0.000 2.147 42 G HA2 -0.090 3.879 3.960 0.016 0.000 0.244 42 G HA3 -0.090 3.879 3.960 0.016 0.000 0.244 42 G C 0.374 175.272 174.900 -0.003 0.000 1.005 42 G CA 0.939 46.033 45.100 -0.008 0.000 0.713 42 G HN 1.846 nan 8.290 nan 0.000 0.515 43 V N -3.185 116.730 119.914 0.001 0.000 3.145 43 V HA 0.995 5.124 4.120 0.016 0.000 0.311 43 V C 0.584 176.686 176.094 0.012 0.000 1.238 43 V CA 0.212 62.518 62.300 0.010 0.000 1.066 43 V CB 1.565 33.403 31.823 0.026 0.000 1.144 43 V HN 1.197 nan 8.190 nan 0.000 0.465 44 T N -1.164 113.403 114.554 0.021 0.000 2.902 44 T HA 0.502 4.861 4.350 0.016 0.000 0.280 44 T C 0.798 175.519 174.700 0.035 0.000 0.992 44 T CA -0.211 61.907 62.100 0.029 0.000 1.015 44 T CB 1.314 70.204 68.868 0.037 0.000 1.044 44 T HN 0.729 nan 8.240 nan 0.000 0.520 45 R N 0.671 121.193 120.500 0.037 0.000 2.152 45 R HA 0.099 4.448 4.340 0.016 0.000 0.232 45 R C 2.658 179.008 176.300 0.083 0.000 1.117 45 R CA 1.391 57.491 56.100 0.000 0.000 0.981 45 R CB -0.996 29.320 30.300 0.028 0.000 0.870 45 R HN 0.867 nan 8.270 nan 0.000 0.451 46 G N 0.596 109.501 108.800 0.176 0.000 2.442 46 G HA2 -0.277 3.693 3.960 0.016 0.000 0.219 46 G HA3 -0.277 3.693 3.960 0.016 0.000 0.219 46 G C 1.519 176.548 174.900 0.215 0.000 1.141 46 G CA 0.741 45.983 45.100 0.238 0.000 0.763 46 G HN 0.424 nan 8.290 nan 0.000 0.554 47 A N 0.350 123.252 122.820 0.137 0.000 2.067 47 A HA 0.144 4.473 4.320 0.016 0.000 0.219 47 A C 2.333 180.078 177.584 0.269 0.000 1.158 47 A CA 0.997 53.127 52.037 0.154 0.000 0.661 47 A CB -0.221 18.834 19.000 0.092 0.000 0.801 47 A HN 0.418 nan 8.150 nan 0.000 0.452 48 I N -2.419 118.261 120.570 0.183 0.000 2.339 48 I HA -0.181 3.998 4.170 0.016 0.000 0.245 48 I C 2.153 178.419 176.117 0.248 0.000 1.096 48 I CA 1.085 62.505 61.300 0.200 0.000 1.408 48 I CB -0.513 37.474 38.000 -0.022 0.000 1.092 48 I HN 0.373 nan 8.210 nan 0.000 0.423 49 Y N -0.558 119.885 120.300 0.238 0.000 2.403 49 Y HA -0.269 4.287 4.550 0.010 0.000 0.291 49 Y C 2.381 178.368 175.900 0.145 0.000 1.143 49 Y CA 0.927 59.136 58.100 0.182 0.000 1.257 49 Y CB -0.270 38.270 38.460 0.134 0.000 0.984 49 Y HN 0.229 nan 8.280 nan 0.000 0.550 50 W N 0.134 121.502 121.300 0.113 0.000 2.363 50 W HA -0.220 4.448 4.660 0.014 0.000 0.296 50 W C 2.202 178.573 176.519 -0.247 0.000 1.212 50 W CA 1.988 59.282 57.345 -0.084 0.000 1.260 50 W CB -0.285 29.075 29.460 -0.167 0.000 1.131 50 W HN 0.142 nan 8.180 nan 0.000 0.530 51 H N -3.210 115.846 119.070 -0.023 0.000 2.553 51 H HA 0.196 4.761 4.556 0.015 0.000 0.276 51 H C -0.476 174.334 175.328 -0.864 0.000 0.979 51 H CA 0.832 56.560 56.048 -0.533 0.000 1.268 51 H CB 0.102 29.509 29.762 -0.592 0.000 1.450 51 H HN -0.079 nan 8.280 nan 0.000 0.527 52 F N 0.036 120.074 119.950 0.145 0.000 2.588 52 F HA 0.260 4.796 4.527 0.015 0.000 0.314 52 F C 0.831 176.726 175.800 0.158 0.000 1.134 52 F CA -0.954 57.112 58.000 0.111 0.000 0.961 52 F CB 1.384 40.438 39.000 0.090 0.000 1.239 52 F HN -0.249 nan 8.300 nan 0.000 0.448 53 N N 1.683 120.571 118.700 0.315 0.000 2.457 53 N HA -0.025 4.724 4.740 0.016 0.000 0.180 53 N C -0.320 175.404 175.510 0.356 0.000 1.050 53 N CA 0.639 53.871 53.050 0.304 0.000 0.906 53 N CB -0.293 38.292 38.487 0.164 0.000 0.968 53 N HN 0.796 nan 8.380 nan 0.000 0.445 54 N N -1.692 117.179 118.700 0.285 0.000 3.356 54 N HA 0.055 4.805 4.740 0.016 0.000 0.246 54 N C -0.038 175.553 175.510 0.136 0.000 1.480 54 N CA -0.654 52.522 53.050 0.210 0.000 0.877 54 N CB 1.045 39.633 38.487 0.169 0.000 1.431 54 N HN -0.346 nan 8.380 nan 0.000 0.500 55 K N -0.769 119.695 120.400 0.106 0.000 2.097 55 K HA 0.116 4.445 4.320 0.016 0.000 0.205 55 K C 1.674 178.326 176.600 0.087 0.000 1.050 55 K CA 1.532 57.883 56.287 0.106 0.000 0.938 55 K CB -0.486 32.083 32.500 0.116 0.000 0.718 55 K HN 0.558 nan 8.250 nan 0.000 0.442 56 A N 1.245 124.104 122.820 0.066 0.000 1.933 56 A HA -0.199 4.130 4.320 0.016 0.000 0.218 56 A C 1.821 179.443 177.584 0.064 0.000 1.175 56 A CA 1.568 53.632 52.037 0.044 0.000 0.628 56 A CB -0.414 18.608 19.000 0.036 0.000 0.814 56 A HN 0.385 nan 8.150 nan 0.000 0.444 57 E N -0.339 119.922 120.200 0.102 0.000 2.110 57 E HA -0.171 4.188 4.350 0.016 0.000 0.193 57 E C 1.946 178.600 176.600 0.089 0.000 0.988 57 E CA 1.134 57.631 56.400 0.162 0.000 0.804 57 E CB -0.269 29.621 29.700 0.316 0.000 0.745 57 E HN 0.657 nan 8.360 nan 0.000 0.458 58 L N 0.393 121.559 121.223 -0.095 0.000 2.046 58 L HA -0.180 4.170 4.340 0.016 0.000 0.208 58 L C 2.466 179.353 176.870 0.027 0.000 1.077 58 L CA 0.706 55.385 54.840 -0.268 0.000 0.747 58 L CB -0.293 41.606 42.059 -0.266 0.000 0.896 58 L HN 0.035 nan 8.230 nan 0.000 0.432 59 V N -0.625 119.356 119.914 0.112 0.000 2.407 59 V HA -0.297 3.832 4.120 0.016 0.000 0.248 59 V C 2.402 178.534 176.094 0.063 0.000 1.055 59 V CA 1.767 64.121 62.300 0.089 0.000 1.049 59 V CB -0.513 31.293 31.823 -0.029 0.000 0.662 59 V HN 0.444 nan 8.190 nan 0.000 0.455 60 Q N 0.869 120.705 119.800 0.060 0.000 2.084 60 Q HA -0.131 4.219 4.340 0.016 0.000 0.202 60 Q C 2.129 178.165 176.000 0.059 0.000 0.978 60 Q CA 2.222 58.062 55.803 0.062 0.000 0.844 60 Q CB -0.584 28.201 28.738 0.079 0.000 0.898 60 Q HN 0.583 nan 8.270 nan 0.000 0.426 61 A N 0.034 122.902 122.820 0.080 0.000 1.930 61 A HA -0.084 4.245 4.320 0.016 0.000 0.217 61 A C 2.081 179.685 177.584 0.033 0.000 1.175 61 A CA 1.237 53.326 52.037 0.086 0.000 0.627 61 A CB -0.652 18.446 19.000 0.163 0.000 0.815 61 A HN 0.449 nan 8.150 nan 0.000 0.443 62 L N -0.978 120.268 121.223 0.038 0.000 2.017 62 L HA -0.158 4.191 4.340 0.016 0.000 0.208 62 L C 2.565 179.439 176.870 0.006 0.000 1.073 62 L CA 1.046 55.910 54.840 0.040 0.000 0.745 62 L CB -0.676 41.444 42.059 0.102 0.000 0.894 62 L HN 0.426 nan 8.230 nan 0.000 0.432 63 L N 0.471 121.698 121.223 0.007 0.000 1.990 63 L HA -0.262 4.087 4.340 0.016 0.000 0.213 63 L C 2.116 178.842 176.870 -0.240 0.000 1.072 63 L CA 2.004 56.829 54.840 -0.025 0.000 0.755 63 L CB -1.095 40.989 42.059 0.042 0.000 0.889 63 L HN 0.242 nan 8.230 nan 0.000 0.432 64 D N -0.699 119.555 120.400 -0.243 0.000 2.221 64 D HA -0.148 4.501 4.640 0.016 0.000 0.204 64 D C 2.343 178.400 176.300 -0.404 0.000 0.982 64 D CA 1.406 55.149 54.000 -0.429 0.000 0.857 64 D CB -0.131 40.602 40.800 -0.113 0.000 0.934 64 D HN 0.601 nan 8.370 nan 0.000 0.475 65 S N -0.150 115.431 115.700 -0.199 0.000 2.507 65 S HA -0.048 4.432 4.470 0.016 0.000 0.235 65 S C 2.002 176.539 174.600 -0.106 0.000 0.988 65 S CA 0.289 58.422 58.200 -0.112 0.000 0.944 65 S CB -0.411 62.761 63.200 -0.046 0.000 0.762 65 S HN 0.258 nan 8.310 nan 0.000 0.526 66 L N 0.276 121.410 121.223 -0.148 0.000 2.270 66 L HA 0.094 4.443 4.340 0.016 0.000 0.210 66 L C 2.201 179.157 176.870 0.144 0.000 1.104 66 L CA 1.030 55.880 54.840 0.017 0.000 0.804 66 L CB -0.636 41.495 42.059 0.119 0.000 0.937 66 L HN 0.475 nan 8.230 nan 0.000 0.450 67 H N -0.610 118.506 119.070 0.077 0.000 2.547 67 H HA -0.016 4.550 4.556 0.015 0.000 0.272 67 H C 1.674 177.021 175.328 0.032 0.000 0.989 67 H CA 0.154 56.257 56.048 0.091 0.000 1.214 67 H CB 0.264 30.073 29.762 0.078 0.000 1.389 67 H HN 0.418 nan 8.280 nan 0.000 0.577 68 E N 0.831 121.064 120.200 0.056 0.000 2.047 68 E HA -0.111 4.248 4.350 0.016 0.000 0.191 68 E C 1.809 178.375 176.600 -0.056 0.000 0.987 68 E CA 1.604 58.006 56.400 0.003 0.000 0.799 68 E CB -0.119 29.566 29.700 -0.026 0.000 0.752 68 E HN 0.411 nan 8.360 nan 0.000 0.449 69 T N 0.720 115.150 114.554 -0.206 0.000 2.867 69 T HA -0.085 4.274 4.350 0.016 0.000 0.268 69 T C 1.404 175.965 174.700 -0.232 0.000 1.057 69 T CA 1.027 62.947 62.100 -0.300 0.000 1.136 69 T CB -0.127 68.428 68.868 -0.522 0.000 0.874 69 T HN 0.256 nan 8.240 nan 0.000 0.466 70 H N 0.979 120.085 119.070 0.060 0.000 2.575 70 H HA 0.129 4.694 4.556 0.015 0.000 0.267 70 H C 1.804 177.172 175.328 0.067 0.000 0.966 70 H CA 0.807 56.887 56.048 0.053 0.000 1.165 70 H CB -0.163 29.617 29.762 0.031 0.000 1.433 70 H HN 0.578 nan 8.280 nan 0.000 0.544 71 D N -0.228 120.268 120.400 0.160 0.000 2.263 71 D HA -0.187 4.463 4.640 0.016 0.000 0.208 71 D C 1.933 178.314 176.300 0.134 0.000 0.971 71 D CA 1.020 55.100 54.000 0.134 0.000 0.867 71 D CB -0.292 40.578 40.800 0.116 0.000 0.929 71 D HN 0.308 nan 8.370 nan 0.000 0.492 72 H N 0.111 119.210 119.070 0.048 0.000 2.307 72 H HA 0.144 4.709 4.556 0.015 0.000 0.303 72 H C 1.885 177.234 175.328 0.036 0.000 1.073 72 H CA 1.451 57.520 56.048 0.035 0.000 1.338 72 H CB -0.319 29.459 29.762 0.027 0.000 1.389 72 H HN 0.121 nan 8.280 nan 0.000 0.503 73 L N -0.200 121.041 121.223 0.029 0.000 2.131 73 L HA -0.101 4.248 4.340 0.016 0.000 0.210 73 L C 2.755 179.601 176.870 -0.040 0.000 1.092 73 L CA 0.974 55.794 54.840 -0.033 0.000 0.759 73 L CB -0.549 41.535 42.059 0.041 0.000 0.903 73 L HN 0.385 nan 8.230 nan 0.000 0.435 74 A N 0.126 122.948 122.820 0.002 0.000 1.873 74 A HA -0.184 4.145 4.320 0.016 0.000 0.215 74 A C 2.438 180.003 177.584 -0.031 0.000 1.186 74 A CA 1.419 53.452 52.037 -0.006 0.000 0.616 74 A CB -0.420 18.593 19.000 0.023 0.000 0.823 74 A HN 0.297 nan 8.150 nan 0.000 0.442 75 R N -0.686 119.791 120.500 -0.039 0.000 2.115 75 R HA -0.030 4.319 4.340 0.016 0.000 0.230 75 R C 2.390 178.639 176.300 -0.085 0.000 1.111 75 R CA 1.037 57.108 56.100 -0.049 0.000 0.976 75 R CB -0.366 29.918 30.300 -0.026 0.000 0.870 75 R HN 0.518 nan 8.270 nan 0.000 0.445 76 A N 0.807 123.538 122.820 -0.148 0.000 1.969 76 A HA -0.152 4.177 4.320 0.016 0.000 0.218 76 A C 2.149 179.683 177.584 -0.083 0.000 1.169 76 A CA 1.749 53.697 52.037 -0.148 0.000 0.635 76 A CB -0.378 18.486 19.000 -0.226 0.000 0.810 76 A HN 0.422 nan 8.150 nan 0.000 0.445 77 S N -0.313 115.348 115.700 -0.065 0.000 2.428 77 S HA -0.070 4.410 4.470 0.016 0.000 0.230 77 S C 1.257 175.835 174.600 -0.036 0.000 1.014 77 S CA 1.256 59.431 58.200 -0.042 0.000 0.957 77 S CB -0.232 62.949 63.200 -0.031 0.000 0.784 77 S HN 0.641 nan 8.310 nan 0.000 0.499 78 E N 0.918 121.095 120.200 -0.038 0.000 2.481 78 E HA 0.303 4.662 4.350 0.016 0.000 0.198 78 E C 0.204 176.786 176.600 -0.031 0.000 1.027 78 E CA -0.225 56.155 56.400 -0.034 0.000 0.900 78 E CB 0.715 30.394 29.700 -0.034 0.000 0.993 78 E HN 0.399 nan 8.360 nan 0.000 0.482 79 S N 0.004 115.685 115.700 -0.031 0.000 2.690 79 S HA 0.142 4.622 4.470 0.016 0.000 0.291 79 S C 0.917 175.504 174.600 -0.022 0.000 1.138 79 S CA -0.616 57.569 58.200 -0.026 0.000 1.013 79 S CB 1.304 64.488 63.200 -0.026 0.000 1.053 79 S HN 0.022 nan 8.310 nan 0.000 0.539 80 E N 1.279 121.469 120.200 -0.017 0.000 2.112 80 E HA -0.096 4.263 4.350 0.016 0.000 0.190 80 E C 1.102 177.695 176.600 -0.013 0.000 0.979 80 E CA 0.775 57.167 56.400 -0.014 0.000 0.814 80 E CB -0.171 29.522 29.700 -0.012 0.000 0.762 80 E HN 0.686 nan 8.360 nan 0.000 0.460 81 D N 1.118 121.511 120.400 -0.012 0.000 2.133 81 D HA -0.196 4.453 4.640 0.016 0.000 0.192 81 D C 0.756 177.049 176.300 -0.011 0.000 1.001 81 D CA 0.998 54.992 54.000 -0.010 0.000 0.844 81 D CB -0.143 40.652 40.800 -0.009 0.000 0.944 81 D HN 0.110 nan 8.370 nan 0.000 0.447 82 E N 0.224 120.413 120.200 -0.017 0.000 2.465 82 E HA -0.047 4.312 4.350 0.016 0.000 0.260 82 E C 1.014 177.606 176.600 -0.013 0.000 0.980 82 E CA -0.044 56.345 56.400 -0.019 0.000 0.927 82 E CB 1.070 30.752 29.700 -0.030 0.000 0.934 82 E HN -0.198 nan 8.360 nan 0.000 0.459 83 V N 3.246 123.155 119.914 -0.009 0.000 2.427 83 V HA -0.136 3.993 4.120 0.016 0.000 0.248 83 V C 0.953 177.044 176.094 -0.006 0.000 1.051 83 V CA 2.014 64.310 62.300 -0.006 0.000 1.048 83 V CB -0.388 31.433 31.823 -0.002 0.000 0.666 83 V HN 0.731 nan 8.190 nan 0.000 0.456 84 D N -1.127 119.269 120.400 -0.007 0.000 2.795 84 D HA 0.253 4.903 4.640 0.016 0.000 0.335 84 D C -1.849 174.446 176.300 -0.008 0.000 1.262 84 D CA -2.022 51.975 54.000 -0.005 0.000 0.885 84 D CB 1.161 41.960 40.800 -0.001 0.000 1.047 84 D HN 0.146 nan 8.370 nan 0.000 0.500 85 P HA -0.114 nan 4.420 nan 0.000 0.215 85 P C 1.811 179.107 177.300 -0.007 0.000 1.157 85 P CA 0.465 63.557 63.100 -0.012 0.000 0.868 85 P CB 0.498 32.190 31.700 -0.013 0.000 0.788 86 L N -0.853 120.369 121.223 -0.001 0.000 2.083 86 L HA -0.073 4.276 4.340 0.016 0.000 0.209 86 L C 2.248 179.124 176.870 0.009 0.000 1.083 86 L CA 2.017 56.860 54.840 0.005 0.000 0.752 86 L CB -1.190 40.873 42.059 0.006 0.000 0.899 86 L HN 0.088 nan 8.230 nan 0.000 0.433 87 G N -1.629 107.175 108.800 0.007 0.000 2.484 87 G HA2 -0.204 3.766 3.960 0.016 0.000 0.218 87 G HA3 -0.204 3.766 3.960 0.016 0.000 0.218 87 G C 1.481 176.388 174.900 0.010 0.000 1.130 87 G CA 0.682 45.788 45.100 0.011 0.000 0.784 87 G HN 0.459 nan 8.290 nan 0.000 0.543 88 C N -0.263 119.038 119.300 0.001 0.000 2.485 88 C HA 0.271 4.740 4.460 0.016 0.000 0.277 88 C C 2.656 177.645 174.990 -0.001 0.000 1.376 88 C CA 0.361 59.376 59.018 -0.005 0.000 1.759 88 C CB -0.536 27.190 27.740 -0.023 0.000 1.970 88 C HN 0.501 nan 8.230 nan 0.000 0.509 89 M N 0.426 120.027 119.600 0.002 0.000 2.156 89 M HA -0.091 4.398 4.480 0.016 0.000 0.264 89 M C 2.590 178.901 176.300 0.018 0.000 1.067 89 M CA 1.303 56.606 55.300 0.005 0.000 1.131 89 M CB -0.408 32.200 32.600 0.013 0.000 1.368 89 M HN 0.323 nan 8.290 nan 0.000 0.416 90 R N 0.844 121.362 120.500 0.030 0.000 2.096 90 R HA -0.179 4.170 4.340 0.016 0.000 0.235 90 R C 2.237 178.565 176.300 0.046 0.000 1.127 90 R CA 2.188 58.317 56.100 0.048 0.000 0.968 90 R CB -0.207 30.120 30.300 0.044 0.000 0.861 90 R HN 0.313 nan 8.270 nan 0.000 0.440 91 K N 1.026 121.446 120.400 0.032 0.000 2.062 91 K HA -0.074 4.255 4.320 0.016 0.000 0.205 91 K C 1.975 178.592 176.600 0.028 0.000 1.051 91 K CA 1.308 57.617 56.287 0.036 0.000 0.941 91 K CB -1.028 31.493 32.500 0.036 0.000 0.719 91 K HN 0.349 nan 8.250 nan 0.000 0.440 92 L N 0.057 121.283 121.223 0.006 0.000 1.989 92 L HA -0.090 4.259 4.340 0.016 0.000 0.211 92 L C 2.590 179.386 176.870 -0.123 0.000 1.071 92 L CA 1.562 56.382 54.840 -0.033 0.000 0.749 92 L CB -0.161 41.871 42.059 -0.046 0.000 0.890 92 L HN 0.397 nan 8.230 nan 0.000 0.431 93 L N -0.748 120.415 121.223 -0.100 0.000 2.131 93 L HA -0.236 4.113 4.340 0.016 0.000 0.210 93 L C 2.496 179.333 176.870 -0.054 0.000 1.092 93 L CA 1.105 55.852 54.840 -0.155 0.000 0.759 93 L CB -0.401 41.656 42.059 -0.004 0.000 0.903 93 L HN 0.355 nan 8.230 nan 0.000 0.435 94 L N -0.833 120.424 121.223 0.058 0.000 2.046 94 L HA -0.261 4.088 4.340 0.016 0.000 0.208 94 L C 2.649 179.560 176.870 0.068 0.000 1.077 94 L CA 1.337 56.244 54.840 0.112 0.000 0.747 94 L CB -0.396 41.717 42.059 0.091 0.000 0.896 94 L HN 0.337 nan 8.230 nan 0.000 0.432 95 Q N -0.433 119.386 119.800 0.032 0.000 2.119 95 Q HA -0.156 4.193 4.340 0.016 0.000 0.201 95 Q C 2.249 178.282 176.000 0.055 0.000 0.972 95 Q CA 1.266 57.117 55.803 0.080 0.000 0.847 95 Q CB 0.152 28.989 28.738 0.165 0.000 0.903 95 Q HN 0.309 nan 8.270 nan 0.000 0.433 96 V N 0.249 120.023 119.914 -0.235 0.000 2.261 96 V HA -0.245 3.884 4.120 0.016 0.000 0.246 96 V C 1.824 177.737 176.094 -0.302 0.000 1.047 96 V CA 1.764 63.797 62.300 -0.444 0.000 1.015 96 V CB -0.575 30.784 31.823 -0.773 0.000 0.642 96 V HN 0.369 nan 8.190 nan 0.000 0.446 97 F N 0.397 120.264 119.950 -0.138 0.000 2.293 97 F HA -0.055 4.481 4.527 0.015 0.000 0.300 97 F C 2.194 177.880 175.800 -0.190 0.000 1.086 97 F CA 1.128 59.007 58.000 -0.202 0.000 1.375 97 F CB -0.926 37.963 39.000 -0.186 0.000 1.045 97 F HN 0.206 nan 8.300 nan 0.000 0.516 98 N N -0.119 118.615 118.700 0.058 0.000 2.109 98 N HA -0.187 4.562 4.740 0.016 0.000 0.188 98 N C 1.995 177.510 175.510 0.008 0.000 1.034 98 N CA 0.869 53.935 53.050 0.026 0.000 0.846 98 N CB -0.129 38.387 38.487 0.048 0.000 1.010 98 N HN 0.289 nan 8.380 nan 0.000 0.425 99 E N 1.228 121.453 120.200 0.041 0.000 2.130 99 E HA -0.201 4.158 4.350 0.016 0.000 0.196 99 E C 2.115 178.724 176.600 0.014 0.000 0.998 99 E CA 0.707 57.134 56.400 0.045 0.000 0.806 99 E CB 0.023 29.787 29.700 0.107 0.000 0.738 99 E HN 0.328 nan 8.360 nan 0.000 0.459 100 L N 0.188 121.392 121.223 -0.032 0.000 2.005 100 L HA -0.167 4.183 4.340 0.016 0.000 0.207 100 L C 2.436 179.229 176.870 -0.127 0.000 1.072 100 L CA 1.060 55.853 54.840 -0.079 0.000 0.744 100 L CB -0.128 41.819 42.059 -0.186 0.000 0.895 100 L HN 0.127 nan 8.230 nan 0.000 0.433 101 V N -0.219 119.542 119.914 -0.255 0.000 2.548 101 V HA -0.236 3.894 4.120 0.016 0.000 0.249 101 V C 2.197 178.311 176.094 0.034 0.000 1.055 101 V CA 1.215 63.408 62.300 -0.180 0.000 1.065 101 V CB -0.070 31.600 31.823 -0.255 0.000 0.681 101 V HN 0.367 nan 8.190 nan 0.000 0.462 102 L N -0.764 120.467 121.223 0.013 0.000 2.253 102 L HA 0.181 4.530 4.340 0.016 0.000 0.205 102 L C 0.764 177.659 176.870 0.041 0.000 1.078 102 L CA 0.445 55.306 54.840 0.035 0.000 0.805 102 L CB 0.055 42.127 42.059 0.022 0.000 0.963 102 L HN 0.305 nan 8.230 nan 0.000 0.459 103 D N -0.331 120.093 120.400 0.039 0.000 2.232 103 D HA 0.338 4.987 4.640 0.016 0.000 0.242 103 D C 0.661 176.993 176.300 0.053 0.000 1.093 103 D CA 0.114 54.135 54.000 0.036 0.000 0.845 103 D CB 2.076 42.890 40.800 0.024 0.000 1.124 103 D HN 0.075 nan 8.370 nan 0.000 0.467 104 A N 4.343 127.185 122.820 0.037 0.000 1.929 104 A HA -0.086 4.243 4.320 0.016 0.000 0.216 104 A C 2.017 179.610 177.584 0.015 0.000 1.176 104 A CA 1.338 53.392 52.037 0.029 0.000 0.628 104 A CB -0.294 18.702 19.000 -0.006 0.000 0.816 104 A HN 0.616 nan 8.150 nan 0.000 0.444 105 R N -0.099 120.405 120.500 0.007 0.000 2.082 105 R HA -0.114 4.235 4.340 0.016 0.000 0.234 105 R C 2.069 178.393 176.300 0.040 0.000 1.136 105 R CA 2.632 58.737 56.100 0.007 0.000 0.935 105 R CB -1.246 29.053 30.300 -0.002 0.000 0.842 105 R HN 0.374 nan 8.270 nan 0.000 0.430 106 T N 0.892 115.474 114.554 0.046 0.000 2.665 106 T HA -0.229 4.131 4.350 0.016 0.000 0.268 106 T C 1.780 176.544 174.700 0.107 0.000 1.035 106 T CA 1.730 63.872 62.100 0.070 0.000 1.151 106 T CB -0.380 68.525 68.868 0.061 0.000 0.862 106 T HN 0.326 nan 8.240 nan 0.000 0.438 107 R N 0.844 121.420 120.500 0.126 0.000 2.081 107 R HA -0.051 4.298 4.340 0.016 0.000 0.235 107 R C 2.591 179.009 176.300 0.196 0.000 1.131 107 R CA 1.350 57.570 56.100 0.200 0.000 0.960 107 R CB -0.105 30.351 30.300 0.259 0.000 0.856 107 R HN 0.349 nan 8.270 nan 0.000 0.436 108 R N 0.065 120.649 120.500 0.141 0.000 2.075 108 R HA -0.049 4.300 4.340 0.016 0.000 0.232 108 R C 2.400 178.846 176.300 0.243 0.000 1.126 108 R CA 1.659 57.874 56.100 0.192 0.000 0.963 108 R CB -0.332 29.953 30.300 -0.024 0.000 0.858 108 R HN 0.261 nan 8.270 nan 0.000 0.435 109 I N 1.073 121.741 120.570 0.162 0.000 2.208 109 I HA -0.309 3.871 4.170 0.016 0.000 0.245 109 I C 1.474 177.691 176.117 0.167 0.000 1.097 109 I CA 1.520 62.914 61.300 0.157 0.000 1.363 109 I CB -0.380 37.685 38.000 0.108 0.000 1.051 109 I HN 0.207 nan 8.210 nan 0.000 0.413 110 N N 0.386 119.187 118.700 0.170 0.000 2.188 110 N HA -0.228 4.521 4.740 0.016 0.000 0.184 110 N C 1.772 177.396 175.510 0.190 0.000 1.018 110 N CA 1.033 54.202 53.050 0.198 0.000 0.858 110 N CB -0.109 38.466 38.487 0.147 0.000 0.989 110 N HN 0.304 nan 8.380 nan 0.000 0.426 111 E N 0.837 121.143 120.200 0.178 0.000 2.150 111 E HA -0.045 4.314 4.350 0.016 0.000 0.193 111 E C 1.568 178.231 176.600 0.105 0.000 0.985 111 E CA 0.806 57.295 56.400 0.147 0.000 0.814 111 E CB -0.135 29.707 29.700 0.236 0.000 0.752 111 E HN 0.363 nan 8.360 nan 0.000 0.466 112 I N 0.191 120.847 120.570 0.142 0.000 2.113 112 I HA -0.269 3.910 4.170 0.016 0.000 0.238 112 I C 2.269 178.400 176.117 0.024 0.000 1.070 112 I CA 0.812 62.163 61.300 0.086 0.000 1.332 112 I CB -0.368 37.734 38.000 0.170 0.000 1.044 112 I HN 0.208 nan 8.210 nan 0.000 0.402 113 L N 0.221 121.475 121.223 0.051 0.000 2.021 113 L HA -0.310 4.039 4.340 0.016 0.000 0.215 113 L C 2.690 179.485 176.870 -0.126 0.000 1.074 113 L CA 2.124 56.956 54.840 -0.013 0.000 0.760 113 L CB -1.367 40.712 42.059 0.033 0.000 0.889 113 L HN 0.470 nan 8.230 nan 0.000 0.433 114 H N -2.017 116.957 119.070 -0.161 0.000 2.415 114 H HA 0.007 4.572 4.556 0.016 0.000 0.297 114 H C 1.065 176.199 175.328 -0.324 0.000 1.048 114 H CA 1.006 56.854 56.048 -0.333 0.000 1.365 114 H CB 0.570 29.975 29.762 -0.594 0.000 1.421 114 H HN 0.422 nan 8.280 nan 0.000 0.533 115 H N -1.070 118.017 119.070 0.030 0.000 2.916 115 H HA 0.242 4.807 4.556 0.015 0.000 0.262 115 H C 0.479 175.745 175.328 -0.103 0.000 1.178 115 H CA 0.075 56.094 56.048 -0.048 0.000 1.090 115 H CB 1.162 30.895 29.762 -0.049 0.000 1.657 115 H HN 0.099 nan 8.280 nan 0.000 0.601 116 K N 0.214 120.605 120.400 -0.015 0.000 2.684 116 K HA 0.236 4.565 4.320 0.016 0.000 0.189 116 K C -1.312 175.220 176.600 -0.115 0.000 1.154 116 K CA 0.111 56.355 56.287 -0.072 0.000 1.109 116 K CB 0.759 33.208 32.500 -0.086 0.000 0.826 116 K HN 0.121 nan 8.250 nan 0.000 0.501 117 C N 1.231 120.450 119.300 -0.136 0.000 2.679 117 C HA 0.431 4.901 4.460 0.016 0.000 0.354 117 C C -0.976 173.891 174.990 -0.205 0.000 1.067 117 C CA -0.563 58.356 59.018 -0.165 0.000 1.317 117 C CB 0.234 27.886 27.740 -0.148 0.000 1.843 117 C HN 0.471 nan 8.230 nan 0.000 0.459 118 E N 3.340 123.453 120.200 -0.144 0.000 2.313 118 E HA 0.359 4.718 4.350 0.016 0.000 0.272 118 E C -0.886 175.739 176.600 0.041 0.000 1.038 118 E CA -0.197 56.119 56.400 -0.139 0.000 0.863 118 E CB 1.098 30.759 29.700 -0.065 0.000 1.060 118 E HN 0.661 nan 8.360 nan 0.000 0.402 119 F N 2.186 122.110 119.950 -0.043 0.000 2.350 119 F HA 0.227 4.761 4.527 0.012 0.000 0.365 119 F C 0.532 176.315 175.800 -0.029 0.000 1.122 119 F CA -0.663 57.314 58.000 -0.038 0.000 1.139 119 F CB 0.939 39.920 39.000 -0.032 0.000 1.220 119 F HN 0.364 nan 8.300 nan 0.000 0.499 120 T N -1.876 112.772 114.554 0.157 0.000 2.901 120 T HA 0.219 4.578 4.350 0.016 0.000 0.293 120 T C 0.395 175.121 174.700 0.044 0.000 1.084 120 T CA -0.844 61.303 62.100 0.078 0.000 1.008 120 T CB 2.055 70.951 68.868 0.048 0.000 1.170 120 T HN 0.238 nan 8.240 nan 0.000 0.509 121 D N 0.494 120.911 120.400 0.028 0.000 2.182 121 D HA -0.108 4.541 4.640 0.016 0.000 0.201 121 D C 1.575 177.882 176.300 0.012 0.000 0.986 121 D CA 1.184 55.193 54.000 0.014 0.000 0.847 121 D CB -0.106 40.702 40.800 0.012 0.000 0.942 121 D HN 0.604 nan 8.370 nan 0.000 0.467 122 D N -0.454 119.956 120.400 0.017 0.000 2.149 122 D HA -0.138 4.512 4.640 0.016 0.000 0.198 122 D C 0.735 177.044 176.300 0.016 0.000 0.990 122 D CA 0.859 54.870 54.000 0.017 0.000 0.839 122 D CB 0.109 40.920 40.800 0.020 0.000 0.948 122 D HN 0.342 nan 8.370 nan 0.000 0.460 123 M N 0.959 120.568 119.600 0.014 0.000 2.353 123 M HA 0.150 4.639 4.480 0.016 0.000 0.218 123 M C 0.538 176.831 176.300 -0.011 0.000 1.044 123 M CA -0.304 55.000 55.300 0.007 0.000 0.615 123 M CB 1.517 34.124 32.600 0.012 0.000 1.531 123 M HN 0.057 nan 8.290 nan 0.000 0.378 124 C N -1.761 117.524 119.300 -0.026 0.000 2.522 124 C HA 0.055 4.524 4.460 0.016 0.000 0.271 124 C C 1.487 176.419 174.990 -0.097 0.000 1.425 124 C CA 0.184 59.164 59.018 -0.063 0.000 1.751 124 C CB -1.017 26.693 27.740 -0.049 0.000 1.775 124 C HN 0.720 nan 8.230 nan 0.000 0.557 125 E N 1.407 121.569 120.200 -0.064 0.000 2.347 125 E HA -0.026 4.333 4.350 0.016 0.000 0.196 125 E C 1.781 178.324 176.600 -0.096 0.000 1.008 125 E CA 0.857 57.218 56.400 -0.064 0.000 0.852 125 E CB -0.135 29.551 29.700 -0.023 0.000 0.783 125 E HN 0.736 nan 8.360 nan 0.000 0.505 126 I N 0.915 121.418 120.570 -0.112 0.000 2.333 126 I HA -0.173 4.006 4.170 0.016 0.000 0.246 126 I C 2.772 178.647 176.117 -0.404 0.000 1.106 126 I CA 0.687 61.911 61.300 -0.126 0.000 1.411 126 I CB -0.152 37.855 38.000 0.012 0.000 1.082 126 I HN -0.003 nan 8.210 nan 0.000 0.420 127 R N 0.942 121.017 120.500 -0.708 0.000 2.081 127 R HA -0.202 4.148 4.340 0.016 0.000 0.235 127 R C 2.296 178.267 176.300 -0.549 0.000 1.131 127 R CA 1.618 57.014 56.100 -1.174 0.000 0.960 127 R CB -0.086 29.640 30.300 -0.957 0.000 0.856 127 R HN 0.403 nan 8.270 nan 0.000 0.436 128 Q N 0.084 119.696 119.800 -0.314 0.000 2.030 128 Q HA -0.234 4.116 4.340 0.016 0.000 0.204 128 Q C 2.246 178.163 176.000 -0.138 0.000 0.986 128 Q CA 2.006 57.700 55.803 -0.182 0.000 0.843 128 Q CB -0.095 28.571 28.738 -0.119 0.000 0.904 128 Q HN 0.490 nan 8.270 nan 0.000 0.420 129 Q N 0.039 119.769 119.800 -0.116 0.000 2.181 129 Q HA -0.222 4.127 4.340 0.016 0.000 0.205 129 Q C 2.077 178.048 176.000 -0.048 0.000 0.980 129 Q CA 1.367 57.135 55.803 -0.058 0.000 0.862 129 Q CB -0.128 28.593 28.738 -0.028 0.000 0.905 129 Q HN 0.120 nan 8.270 nan 0.000 0.429 130 R N 0.736 121.179 120.500 -0.095 0.000 2.090 130 R HA -0.099 4.250 4.340 0.016 0.000 0.228 130 R C 1.965 178.234 176.300 -0.051 0.000 1.110 130 R CA 1.352 57.430 56.100 -0.037 0.000 0.973 130 R CB 0.068 30.376 30.300 0.015 0.000 0.869 130 R HN 0.261 nan 8.270 nan 0.000 0.440 131 Q N -0.329 119.406 119.800 -0.108 0.000 2.020 131 Q HA -0.173 4.177 4.340 0.016 0.000 0.202 131 Q C 2.149 178.101 176.000 -0.080 0.000 0.982 131 Q CA 2.125 57.871 55.803 -0.096 0.000 0.838 131 Q CB -0.226 28.446 28.738 -0.111 0.000 0.899 131 Q HN 0.491 nan 8.270 nan 0.000 0.423 132 S N 0.787 116.449 115.700 -0.063 0.000 2.359 132 S HA -0.192 4.288 4.470 0.016 0.000 0.224 132 S C 2.204 176.784 174.600 -0.033 0.000 1.035 132 S CA 1.150 59.324 58.200 -0.043 0.000 1.018 132 S CB -0.459 62.724 63.200 -0.028 0.000 0.876 132 S HN 0.393 nan 8.310 nan 0.000 0.448 133 A N 1.295 124.109 122.820 -0.010 0.000 1.892 133 A HA -0.044 4.285 4.320 0.016 0.000 0.218 133 A C 2.493 180.053 177.584 -0.040 0.000 1.188 133 A CA 2.146 54.192 52.037 0.015 0.000 0.631 133 A CB -1.318 17.729 19.000 0.079 0.000 0.822 133 A HN 0.565 nan 8.150 nan 0.000 0.447 134 V N -0.264 119.597 119.914 -0.089 0.000 2.453 134 V HA -0.190 3.940 4.120 0.016 0.000 0.247 134 V C 2.529 178.470 176.094 -0.255 0.000 1.048 134 V CA 1.686 63.831 62.300 -0.258 0.000 1.049 134 V CB -0.630 31.017 31.823 -0.293 0.000 0.672 134 V HN 0.555 nan 8.190 nan 0.000 0.457 135 L N -0.283 120.851 121.223 -0.149 0.000 2.046 135 L HA -0.212 4.137 4.340 0.016 0.000 0.208 135 L C 2.266 179.117 176.870 -0.031 0.000 1.077 135 L CA 1.805 56.595 54.840 -0.084 0.000 0.747 135 L CB -0.625 41.396 42.059 -0.064 0.000 0.896 135 L HN 0.345 nan 8.230 nan 0.000 0.432 136 D N -0.944 119.426 120.400 -0.049 0.000 2.104 136 D HA -0.247 4.402 4.640 0.016 0.000 0.194 136 D C 2.241 178.506 176.300 -0.057 0.000 0.994 136 D CA 1.382 55.354 54.000 -0.046 0.000 0.830 136 D CB -0.224 40.546 40.800 -0.050 0.000 0.959 136 D HN 0.325 nan 8.370 nan 0.000 0.452 137 C N -0.132 119.120 119.300 -0.079 0.000 2.425 137 C HA -0.154 4.316 4.460 0.016 0.000 0.277 137 C C 2.551 177.522 174.990 -0.033 0.000 1.280 137 C CA 1.129 60.111 59.018 -0.060 0.000 1.744 137 C CB -1.139 26.572 27.740 -0.048 0.000 1.989 137 C HN 0.431 nan 8.230 nan 0.000 0.491 138 H N 1.132 120.099 119.070 -0.173 0.000 2.293 138 H HA -0.011 4.554 4.556 0.016 0.000 0.300 138 H C 2.315 177.601 175.328 -0.071 0.000 1.082 138 H CA 3.186 59.154 56.048 -0.133 0.000 1.308 138 H CB -0.253 29.408 29.762 -0.168 0.000 1.375 138 H HN 0.409 nan 8.280 nan 0.000 0.495 139 K N 0.486 120.828 120.400 -0.096 0.000 2.044 139 K HA -0.110 4.219 4.320 0.016 0.000 0.210 139 K C 2.644 179.166 176.600 -0.131 0.000 1.049 139 K CA 1.691 57.898 56.287 -0.133 0.000 0.927 139 K CB -1.846 30.622 32.500 -0.053 0.000 0.713 139 K HN 0.621 nan 8.250 nan 0.000 0.443 140 G N 1.140 109.887 108.800 -0.088 0.000 2.514 140 G HA2 -0.221 3.748 3.960 0.016 0.000 0.217 140 G HA3 -0.221 3.748 3.960 0.016 0.000 0.217 140 G C 1.824 176.682 174.900 -0.071 0.000 1.198 140 G CA 1.329 46.388 45.100 -0.067 0.000 0.780 140 G HN 0.570 nan 8.290 nan 0.000 0.565 141 I N 1.079 121.611 120.570 -0.064 0.000 2.248 141 I HA -0.203 3.977 4.170 0.016 0.000 0.248 141 I C 2.929 178.996 176.117 -0.083 0.000 1.107 141 I CA 1.599 62.876 61.300 -0.039 0.000 1.373 141 I CB -0.658 37.360 38.000 0.030 0.000 1.055 141 I HN 0.141 nan 8.210 nan 0.000 0.418 142 T N 1.311 115.759 114.554 -0.178 0.000 2.777 142 T HA -0.098 4.261 4.350 0.016 0.000 0.266 142 T C 2.392 177.031 174.700 -0.102 0.000 1.040 142 T CA 1.757 63.752 62.100 -0.176 0.000 1.141 142 T CB -0.857 67.834 68.868 -0.295 0.000 0.868 142 T HN 0.416 nan 8.240 nan 0.000 0.444 143 L N 1.198 122.365 121.223 -0.094 0.000 2.046 143 L HA 0.341 4.690 4.340 0.016 0.000 0.208 143 L C 3.011 179.854 176.870 -0.045 0.000 1.077 143 L CA 2.309 57.112 54.840 -0.061 0.000 0.747 143 L CB -2.080 39.945 42.059 -0.056 0.000 0.896 143 L HN 0.537 nan 8.230 nan 0.000 0.432 144 A N -0.852 121.942 122.820 -0.043 0.000 1.930 144 A HA -0.031 4.298 4.320 0.016 0.000 0.217 144 A C 2.356 179.927 177.584 -0.022 0.000 1.175 144 A CA 1.605 53.624 52.037 -0.028 0.000 0.627 144 A CB -0.522 18.465 19.000 -0.022 0.000 0.815 144 A HN 0.650 nan 8.150 nan 0.000 0.443 145 L N -1.020 120.189 121.223 -0.025 0.000 2.217 145 L HA -0.103 4.246 4.340 0.016 0.000 0.211 145 L C 3.005 179.863 176.870 -0.019 0.000 1.107 145 L CA 0.721 55.551 54.840 -0.017 0.000 0.783 145 L CB -0.522 41.528 42.059 -0.014 0.000 0.919 145 L HN 0.450 nan 8.230 nan 0.000 0.442 146 A N 1.129 123.933 122.820 -0.027 0.000 1.873 146 A HA -0.177 4.152 4.320 0.016 0.000 0.215 146 A C 1.975 179.548 177.584 -0.018 0.000 1.186 146 A CA 1.725 53.748 52.037 -0.023 0.000 0.616 146 A CB -0.493 18.489 19.000 -0.030 0.000 0.823 146 A HN 0.508 nan 8.150 nan 0.000 0.442 147 N N 0.808 119.497 118.700 -0.018 0.000 2.396 147 N HA -0.003 4.746 4.740 0.016 0.000 0.180 147 N C 1.642 177.145 175.510 -0.012 0.000 1.028 147 N CA 1.214 54.255 53.050 -0.015 0.000 0.893 147 N CB -0.459 38.018 38.487 -0.017 0.000 0.967 147 N HN 0.468 nan 8.380 nan 0.000 0.440 148 A N 1.415 124.229 122.820 -0.011 0.000 1.929 148 A HA -0.038 4.291 4.320 0.016 0.000 0.216 148 A C 2.460 180.041 177.584 -0.006 0.000 1.176 148 A CA 1.457 53.489 52.037 -0.007 0.000 0.628 148 A CB -0.682 18.315 19.000 -0.005 0.000 0.816 148 A HN 0.212 nan 8.150 nan 0.000 0.444 149 V N -2.216 117.694 119.914 -0.006 0.000 2.548 149 V HA 0.038 4.167 4.120 0.016 0.000 0.249 149 V C 1.478 177.569 176.094 -0.006 0.000 1.055 149 V CA 1.400 63.697 62.300 -0.005 0.000 1.065 149 V CB -0.789 31.031 31.823 -0.005 0.000 0.681 149 V HN 0.421 nan 8.190 nan 0.000 0.462 150 R N 1.082 121.578 120.500 -0.007 0.000 4.902 150 R HA 0.422 4.772 4.340 0.016 0.000 0.201 150 R C 0.304 176.600 176.300 -0.006 0.000 2.020 150 R CA 0.107 56.203 56.100 -0.007 0.000 1.674 150 R CB -0.345 29.951 30.300 -0.008 0.000 1.349 150 R HN 0.629 nan 8.270 nan 0.000 0.813 151 R N -3.072 117.425 120.500 -0.005 0.000 2.888 151 R HA 0.096 4.445 4.340 0.016 0.000 0.277 151 R C 0.453 176.751 176.300 -0.004 0.000 0.981 151 R CA -0.231 55.866 56.100 -0.004 0.000 0.841 151 R CB -0.071 30.226 30.300 -0.005 0.000 1.405 151 R HN 0.186 nan 8.270 nan 0.000 0.472 152 G N -0.062 108.736 108.800 -0.003 0.000 2.744 152 G HA2 -0.088 3.881 3.960 0.016 0.000 0.211 152 G HA3 -0.088 3.881 3.960 0.016 0.000 0.211 152 G C 0.531 175.430 174.900 -0.002 0.000 1.143 152 G CA 0.246 45.344 45.100 -0.003 0.000 0.788 152 G HN 0.418 nan 8.290 nan 0.000 0.534 153 Q N -0.846 118.953 119.800 -0.002 0.000 2.212 153 Q HA 0.260 4.609 4.340 0.016 0.000 0.199 153 Q C 0.317 176.316 176.000 -0.001 0.000 0.950 153 Q CA 0.521 56.323 55.803 -0.002 0.000 0.863 153 Q CB 0.345 29.082 28.738 -0.001 0.000 0.944 153 Q HN 0.335 nan 8.270 nan 0.000 0.465 154 L N 0.879 122.100 121.223 -0.002 0.000 2.422 154 L HA 0.440 4.789 4.340 0.016 0.000 0.264 154 L C -2.481 174.388 176.870 -0.002 0.000 0.984 154 L CA -2.504 52.335 54.840 -0.001 0.000 0.819 154 L CB 2.038 44.097 42.059 -0.000 0.000 1.330 154 L HN -0.199 nan 8.230 nan 0.000 0.410 155 P HA -0.058 nan 4.420 nan 0.000 0.263 155 P C 0.006 177.305 177.300 -0.001 0.000 1.168 155 P CA 0.071 63.170 63.100 -0.001 0.000 0.759 155 P CB 0.394 32.093 31.700 -0.001 0.000 0.782 156 G N 2.795 111.594 108.800 -0.001 0.000 2.313 156 G HA2 0.067 4.036 3.960 0.016 0.000 0.250 156 G HA3 0.067 4.036 3.960 0.016 0.000 0.250 156 G C 0.066 174.966 174.900 -0.000 0.000 1.281 156 G CA -0.212 44.887 45.100 -0.001 0.000 0.917 156 G HN 0.659 nan 8.290 nan 0.000 0.501 157 E N -1.143 119.057 120.200 -0.001 0.000 2.759 157 E HA -0.225 4.134 4.350 0.016 0.000 0.280 157 E C 0.518 177.119 176.600 0.002 0.000 1.009 157 E CA 0.345 56.745 56.400 0.000 0.000 0.849 157 E CB -1.514 28.187 29.700 0.001 0.000 1.415 157 E HN 0.690 nan 8.360 nan 0.000 0.412 158 L N -0.904 120.320 121.223 0.003 0.000 2.416 158 L HA 0.346 4.695 4.340 0.016 0.000 0.272 158 L C 0.435 177.309 176.870 0.007 0.000 1.161 158 L CA -0.099 54.744 54.840 0.006 0.000 0.845 158 L CB 0.701 42.764 42.059 0.006 0.000 1.119 158 L HN -0.164 nan 8.230 nan 0.000 0.464 159 D N 2.626 123.033 120.400 0.012 0.000 2.402 159 D HA 0.103 4.752 4.640 0.016 0.000 0.268 159 D C 1.067 177.377 176.300 0.017 0.000 1.294 159 D CA 0.846 54.856 54.000 0.016 0.000 0.945 159 D CB 1.481 42.295 40.800 0.023 0.000 1.112 159 D HN 0.853 nan 8.370 nan 0.000 0.517 160 A N 4.820 127.644 122.820 0.007 0.000 1.933 160 A HA -0.183 4.147 4.320 0.016 0.000 0.218 160 A C 1.930 179.515 177.584 0.002 0.000 1.175 160 A CA 1.137 53.171 52.037 -0.004 0.000 0.628 160 A CB -0.161 18.825 19.000 -0.024 0.000 0.814 160 A HN 0.676 nan 8.150 nan 0.000 0.444 161 E N -0.706 119.507 120.200 0.021 0.000 2.107 161 E HA -0.109 4.250 4.350 0.016 0.000 0.191 161 E C 2.242 178.936 176.600 0.157 0.000 0.982 161 E CA 0.703 57.150 56.400 0.078 0.000 0.809 161 E CB -0.142 29.626 29.700 0.112 0.000 0.756 161 E HN 0.525 nan 8.360 nan 0.000 0.459 162 R N 0.251 120.810 120.500 0.098 0.000 2.193 162 R HA 0.042 4.391 4.340 0.016 0.000 0.213 162 R C 2.160 178.514 176.300 0.091 0.000 1.055 162 R CA 0.752 56.907 56.100 0.090 0.000 0.995 162 R CB 0.019 30.354 30.300 0.059 0.000 0.893 162 R HN 0.047 nan 8.270 nan 0.000 0.459 163 A N 0.769 123.635 122.820 0.076 0.000 1.970 163 A HA 0.034 4.363 4.320 0.016 0.000 0.216 163 A C 2.248 179.893 177.584 0.101 0.000 1.170 163 A CA 1.208 53.289 52.037 0.072 0.000 0.645 163 A CB -0.286 18.741 19.000 0.045 0.000 0.816 163 A HN 0.340 nan 8.150 nan 0.000 0.447 164 A N -0.279 122.606 122.820 0.109 0.000 1.877 164 A HA -0.042 4.287 4.320 0.016 0.000 0.216 164 A C 2.195 179.926 177.584 0.246 0.000 1.186 164 A CA 1.862 53.984 52.037 0.141 0.000 0.620 164 A CB -0.982 18.043 19.000 0.042 0.000 0.822 164 A HN 0.373 nan 8.150 nan 0.000 0.443 165 V N -0.235 119.827 119.914 0.248 0.000 2.343 165 V HA -0.241 3.889 4.120 0.016 0.000 0.247 165 V C 3.016 179.241 176.094 0.217 0.000 1.051 165 V CA 1.995 64.417 62.300 0.204 0.000 1.036 165 V CB -1.137 30.750 31.823 0.106 0.000 0.654 165 V HN 0.628 nan 8.190 nan 0.000 0.451 166 A N -1.168 121.755 122.820 0.173 0.000 1.897 166 A HA -0.134 4.195 4.320 0.016 0.000 0.215 166 A C 2.261 179.964 177.584 0.198 0.000 1.181 166 A CA 1.658 53.789 52.037 0.157 0.000 0.620 166 A CB -0.397 18.666 19.000 0.105 0.000 0.821 166 A HN 0.388 nan 8.150 nan 0.000 0.443 167 M N -1.777 117.942 119.600 0.199 0.000 2.077 167 M HA -0.072 4.417 4.480 0.016 0.000 0.261 167 M C 2.175 178.630 176.300 0.259 0.000 1.070 167 M CA 1.596 57.034 55.300 0.231 0.000 1.125 167 M CB -0.720 31.987 32.600 0.179 0.000 1.339 167 M HN 0.556 nan 8.290 nan 0.000 0.409 168 F N 1.046 121.075 119.950 0.132 0.000 2.154 168 F HA -0.253 4.283 4.527 0.015 0.000 0.301 168 F C 2.205 178.069 175.800 0.107 0.000 1.087 168 F CA 1.859 59.921 58.000 0.104 0.000 1.274 168 F CB -0.263 38.793 39.000 0.093 0.000 1.009 168 F HN 0.151 nan 8.300 nan 0.000 0.485 169 A N -0.560 122.419 122.820 0.265 0.000 1.873 169 A HA -0.206 4.123 4.320 0.016 0.000 0.215 169 A C 2.057 179.697 177.584 0.094 0.000 1.186 169 A CA 1.492 53.635 52.037 0.176 0.000 0.616 169 A CB -1.611 17.513 19.000 0.207 0.000 0.823 169 A HN 0.623 nan 8.150 nan 0.000 0.442 170 Y N 0.906 121.233 120.300 0.044 0.000 2.097 170 Y HA -0.207 4.352 4.550 0.016 0.000 0.282 170 Y C 2.293 178.208 175.900 0.026 0.000 1.152 170 Y CA 2.114 60.242 58.100 0.047 0.000 1.136 170 Y CB -0.603 37.905 38.460 0.079 0.000 0.975 170 Y HN 0.053 nan 8.280 nan 0.000 0.498 171 V N 0.805 120.625 119.914 -0.157 0.000 2.261 171 V HA -0.320 3.810 4.120 0.016 0.000 0.246 171 V C 2.156 178.094 176.094 -0.260 0.000 1.047 171 V CA 2.327 64.502 62.300 -0.208 0.000 1.015 171 V CB -1.001 30.762 31.823 -0.101 0.000 0.642 171 V HN 0.483 nan 8.190 nan 0.000 0.446 172 D N 0.420 120.589 120.400 -0.386 0.000 2.133 172 D HA -0.171 4.478 4.640 0.016 0.000 0.195 172 D C 2.124 178.340 176.300 -0.141 0.000 0.997 172 D CA 1.730 55.532 54.000 -0.329 0.000 0.840 172 D CB -0.460 40.015 40.800 -0.541 0.000 0.947 172 D HN 0.384 nan 8.370 nan 0.000 0.452 173 G N -0.325 108.397 108.800 -0.129 0.000 2.422 173 G HA2 -0.189 3.780 3.960 0.016 0.000 0.218 173 G HA3 -0.189 3.780 3.960 0.016 0.000 0.218 173 G C 1.487 176.296 174.900 -0.152 0.000 1.140 173 G CA 0.603 45.652 45.100 -0.086 0.000 0.775 173 G HN 0.308 nan 8.290 nan 0.000 0.545 174 L N 0.577 121.634 121.223 -0.276 0.000 2.072 174 L HA 0.212 4.561 4.340 0.016 0.000 0.205 174 L C 2.671 179.412 176.870 -0.215 0.000 1.079 174 L CA 1.100 55.721 54.840 -0.365 0.000 0.752 174 L CB -0.318 41.364 42.059 -0.629 0.000 0.906 174 L HN 0.219 nan 8.230 nan 0.000 0.436 175 I N -1.045 119.454 120.570 -0.117 0.000 2.202 175 I HA -0.303 3.876 4.170 0.016 0.000 0.242 175 I C 2.666 178.718 176.117 -0.109 0.000 1.091 175 I CA 1.186 62.455 61.300 -0.052 0.000 1.368 175 I CB -0.276 37.657 38.000 -0.110 0.000 1.058 175 I HN 0.222 nan 8.210 nan 0.000 0.410 176 R N 0.513 120.874 120.500 -0.232 0.000 2.096 176 R HA -0.203 4.146 4.340 0.016 0.000 0.235 176 R C 2.499 178.789 176.300 -0.015 0.000 1.127 176 R CA 1.237 57.201 56.100 -0.227 0.000 0.968 176 R CB -0.113 30.125 30.300 -0.103 0.000 0.861 176 R HN 0.069 nan 8.270 nan 0.000 0.440 177 R N -0.062 120.419 120.500 -0.032 0.000 2.075 177 R HA -0.177 4.172 4.340 0.016 0.000 0.232 177 R C 1.647 177.936 176.300 -0.019 0.000 1.126 177 R CA 1.791 57.871 56.100 -0.033 0.000 0.963 177 R CB -1.131 29.114 30.300 -0.091 0.000 0.858 177 R HN 0.422 nan 8.270 nan 0.000 0.435 178 W N 0.745 121.932 121.300 -0.190 0.000 2.358 178 W HA -0.107 4.562 4.660 0.015 0.000 0.303 178 W C 1.682 178.147 176.519 -0.090 0.000 1.208 178 W CA 1.500 58.745 57.345 -0.167 0.000 1.274 178 W CB -0.292 29.044 29.460 -0.208 0.000 1.138 178 W HN 0.086 nan 8.180 nan 0.000 0.515 179 L N 0.214 121.433 121.223 -0.007 0.000 2.131 179 L HA -0.212 4.137 4.340 0.016 0.000 0.210 179 L C 2.377 179.164 176.870 -0.139 0.000 1.092 179 L CA 1.062 55.819 54.840 -0.139 0.000 0.759 179 L CB -0.978 41.101 42.059 0.033 0.000 0.903 179 L HN 0.150 nan 8.230 nan 0.000 0.435 180 L N -0.699 120.484 121.223 -0.066 0.000 2.068 180 L HA 0.037 4.386 4.340 0.016 0.000 0.204 180 L C 0.715 177.477 176.870 -0.179 0.000 1.076 180 L CA 1.544 56.316 54.840 -0.114 0.000 0.753 180 L CB 0.267 42.282 42.059 -0.073 0.000 0.910 180 L HN 0.052 nan 8.230 nan 0.000 0.439 181 L N 0.190 121.296 121.223 -0.195 0.000 2.457 181 L HA 0.305 4.654 4.340 0.016 0.000 0.252 181 L C -1.828 174.868 176.870 -0.290 0.000 1.132 181 L CA -1.318 53.404 54.840 -0.196 0.000 0.938 181 L CB 1.092 43.082 42.059 -0.115 0.000 1.246 181 L HN -0.049 nan 8.230 nan 0.000 0.476 182 P HA -0.154 nan 4.420 nan 0.000 0.213 182 P C 0.178 177.336 177.300 -0.237 0.000 1.170 182 P CA 1.205 63.888 63.100 -0.696 0.000 0.898 182 P CB 0.188 31.471 31.700 -0.695 0.000 0.787 183 D N -0.825 119.497 120.400 -0.130 0.000 2.977 183 D HA 0.080 4.730 4.640 0.016 0.000 0.241 183 D C 0.669 176.969 176.300 0.000 0.000 1.206 183 D CA 0.484 54.471 54.000 -0.022 0.000 0.902 183 D CB 0.015 40.801 40.800 -0.023 0.000 1.131 183 D HN 0.180 nan 8.370 nan 0.000 0.447 184 S N -1.044 114.663 115.700 0.012 0.000 3.265 184 S HA 0.061 4.540 4.470 0.016 0.000 0.259 184 S C 0.725 175.373 174.600 0.081 0.000 1.089 184 S CA -0.257 57.962 58.200 0.031 0.000 0.811 184 S CB 1.047 64.242 63.200 -0.008 0.000 0.858 184 S HN 0.074 nan 8.310 nan 0.000 0.452 185 V N 3.807 123.763 119.914 0.069 0.000 2.686 185 V HA 0.295 4.424 4.120 0.016 0.000 0.295 185 V C -0.132 176.078 176.094 0.192 0.000 1.055 185 V CA -0.287 62.056 62.300 0.071 0.000 1.050 185 V CB 1.064 32.792 31.823 -0.159 0.000 0.984 185 V HN 0.307 nan 8.190 nan 0.000 0.482 186 D N 3.229 123.787 120.400 0.265 0.000 2.639 186 D HA 0.148 4.797 4.640 0.016 0.000 0.233 186 D C 0.801 177.225 176.300 0.207 0.000 1.161 186 D CA -0.402 53.733 54.000 0.226 0.000 1.003 186 D CB 0.536 41.453 40.800 0.194 0.000 1.034 186 D HN 0.382 nan 8.370 nan 0.000 0.514 187 L N 2.448 123.698 121.223 0.044 0.000 2.042 187 L HA 0.046 4.395 4.340 0.016 0.000 0.210 187 L C 0.590 177.398 176.870 -0.103 0.000 1.076 187 L CA 1.366 56.066 54.840 -0.233 0.000 0.749 187 L CB -0.388 41.237 42.059 -0.723 0.000 0.893 187 L HN 0.383 nan 8.230 nan 0.000 0.432 188 L N -0.424 120.769 121.223 -0.050 0.000 2.331 188 L HA 0.519 4.869 4.340 0.016 0.000 0.278 188 L C 1.106 178.007 176.870 0.051 0.000 1.106 188 L CA 0.888 55.727 54.840 -0.001 0.000 0.824 188 L CB 0.977 43.041 42.059 0.008 0.000 1.142 188 L HN 0.442 nan 8.230 nan 0.000 0.443 189 G N 2.788 111.617 108.800 0.048 0.000 2.729 189 G HA2 -0.278 3.691 3.960 0.016 0.000 0.216 189 G HA3 -0.278 3.691 3.960 0.016 0.000 0.216 189 G C 0.721 175.648 174.900 0.044 0.000 1.252 189 G CA 0.243 45.371 45.100 0.047 0.000 0.751 189 G HN 0.582 nan 8.290 nan 0.000 0.527 190 D N 1.735 122.183 120.400 0.079 0.000 2.325 190 D HA 0.293 4.942 4.640 0.016 0.000 0.225 190 D C 2.548 178.895 176.300 0.078 0.000 1.096 190 D CA 0.740 54.759 54.000 0.033 0.000 0.844 190 D CB 0.227 41.041 40.800 0.024 0.000 0.925 190 D HN 0.502 nan 8.370 nan 0.000 0.513 191 V N 0.159 120.143 119.914 0.117 0.000 2.278 191 V HA -0.324 3.806 4.120 0.016 0.000 0.251 191 V C 2.228 178.377 176.094 0.092 0.000 1.062 191 V CA 1.608 63.976 62.300 0.114 0.000 1.038 191 V CB -0.712 31.157 31.823 0.078 0.000 0.646 191 V HN 0.185 nan 8.190 nan 0.000 0.447 192 E N 0.234 120.459 120.200 0.041 0.000 2.070 192 E HA -0.262 4.097 4.350 0.016 0.000 0.197 192 E C 2.376 178.968 176.600 -0.013 0.000 1.004 192 E CA 1.746 58.159 56.400 0.023 0.000 0.805 192 E CB -0.187 29.513 29.700 -0.001 0.000 0.744 192 E HN 0.637 nan 8.360 nan 0.000 0.451 193 K N -0.477 119.855 120.400 -0.113 0.000 2.097 193 K HA -0.153 4.176 4.320 0.016 0.000 0.205 193 K C 1.867 178.328 176.600 -0.232 0.000 1.050 193 K CA 1.257 57.397 56.287 -0.244 0.000 0.938 193 K CB -0.118 32.115 32.500 -0.444 0.000 0.718 193 K HN 0.235 nan 8.250 nan 0.000 0.442 194 W N 0.345 121.624 121.300 -0.034 0.000 2.379 194 W HA -0.162 4.508 4.660 0.017 0.000 0.307 194 W C 2.067 178.651 176.519 0.109 0.000 1.200 194 W CA 0.168 57.503 57.345 -0.018 0.000 1.297 194 W CB -0.536 28.764 29.460 -0.266 0.000 1.140 194 W HN -0.207 nan 8.180 nan 0.000 0.507 195 V N 0.491 120.583 119.914 0.297 0.000 2.332 195 V HA -0.313 3.816 4.120 0.016 0.000 0.248 195 V C 1.817 178.035 176.094 0.206 0.000 1.055 195 V CA 2.159 64.645 62.300 0.310 0.000 1.038 195 V CB -0.765 31.206 31.823 0.247 0.000 0.651 195 V HN 0.151 nan 8.190 nan 0.000 0.450 196 D N -0.512 119.951 120.400 0.106 0.000 2.149 196 D HA -0.107 4.542 4.640 0.016 0.000 0.201 196 D C 2.265 178.556 176.300 -0.016 0.000 0.972 196 D CA 1.594 55.612 54.000 0.031 0.000 0.835 196 D CB -0.130 40.666 40.800 -0.007 0.000 0.966 196 D HN 0.393 nan 8.370 nan 0.000 0.476 197 T N 0.162 114.700 114.554 -0.026 0.000 2.699 197 T HA -0.147 4.212 4.350 0.016 0.000 0.268 197 T C 1.901 176.450 174.700 -0.251 0.000 1.036 197 T CA 1.586 63.618 62.100 -0.113 0.000 1.147 197 T CB -0.532 68.302 68.868 -0.056 0.000 0.862 197 T HN 0.252 nan 8.240 nan 0.000 0.446 198 G N 0.824 109.462 108.800 -0.271 0.000 2.404 198 G HA2 -0.064 3.905 3.960 0.016 0.000 0.215 198 G HA3 -0.064 3.905 3.960 0.016 0.000 0.215 198 G C 1.505 176.342 174.900 -0.104 0.000 1.174 198 G CA 0.277 45.153 45.100 -0.373 0.000 0.780 198 G HN 0.437 nan 8.290 nan 0.000 0.537 199 L N 0.555 121.774 121.223 -0.006 0.000 2.141 199 L HA -0.025 4.325 4.340 0.016 0.000 0.209 199 L C 2.432 179.289 176.870 -0.022 0.000 1.094 199 L CA 0.792 55.636 54.840 0.006 0.000 0.763 199 L CB -0.309 41.770 42.059 0.033 0.000 0.908 199 L HN 0.104 nan 8.230 nan 0.000 0.437 200 D N -0.062 120.312 120.400 -0.044 0.000 2.123 200 D HA -0.281 4.368 4.640 0.016 0.000 0.196 200 D C 2.095 178.364 176.300 -0.052 0.000 0.992 200 D CA 1.367 55.339 54.000 -0.048 0.000 0.833 200 D CB -0.200 40.564 40.800 -0.060 0.000 0.954 200 D HN 0.290 nan 8.370 nan 0.000 0.455 201 M N 0.278 119.829 119.600 -0.081 0.000 2.108 201 M HA -0.221 4.269 4.480 0.016 0.000 0.257 201 M C 1.777 178.057 176.300 -0.032 0.000 1.071 201 M CA 1.523 56.781 55.300 -0.071 0.000 1.093 201 M CB -0.068 32.462 32.600 -0.117 0.000 1.345 201 M HN -0.009 nan 8.290 nan 0.000 0.403 202 L N -0.383 120.829 121.223 -0.019 0.000 2.376 202 L HA -0.105 4.244 4.340 0.016 0.000 0.219 202 L C 2.453 179.322 176.870 -0.002 0.000 1.133 202 L CA 0.504 55.343 54.840 -0.000 0.000 0.816 202 L CB -0.689 41.377 42.059 0.012 0.000 0.933 202 L HN 0.435 nan 8.230 nan 0.000 0.449 203 R N 0.553 121.048 120.500 -0.009 0.000 1.950 203 R HA 0.108 4.457 4.340 0.016 0.000 0.200 203 R C 2.074 178.368 176.300 -0.010 0.000 1.476 203 R CA 0.032 56.127 56.100 -0.008 0.000 1.145 203 R CB -0.857 29.437 30.300 -0.009 0.000 0.942 203 R HN 0.042 nan 8.270 nan 0.000 0.484 204 L N 2.148 123.361 121.223 -0.015 0.000 2.283 204 L HA -0.104 4.246 4.340 0.016 0.000 0.217 204 L C 1.320 178.182 176.870 -0.013 0.000 1.104 204 L CA 0.875 55.706 54.840 -0.016 0.000 0.772 204 L CB -0.703 41.343 42.059 -0.022 0.000 0.899 204 L HN 0.258 nan 8.230 nan 0.000 0.439 205 S N -0.124 115.568 115.700 -0.012 0.000 2.439 205 S HA 0.250 4.729 4.470 0.016 0.000 0.282 205 S C -1.374 173.225 174.600 -0.002 0.000 1.170 205 S CA -1.523 56.672 58.200 -0.008 0.000 1.054 205 S CB 1.288 64.483 63.200 -0.008 0.000 0.956 205 S HN -0.085 nan 8.310 nan 0.000 0.490 206 P HA 0.005 nan 4.420 nan 0.000 0.217 206 P C 1.350 178.653 177.300 0.005 0.000 1.150 206 P CA 1.043 64.144 63.100 0.002 0.000 0.832 206 P CB 0.028 31.728 31.700 0.001 0.000 0.787 207 A N -0.279 122.545 122.820 0.007 0.000 1.978 207 A HA -0.156 4.173 4.320 0.016 0.000 0.220 207 A C 2.029 179.621 177.584 0.014 0.000 1.170 207 A CA 1.313 53.357 52.037 0.011 0.000 0.636 207 A CB -1.649 17.358 19.000 0.013 0.000 0.810 207 A HN 0.164 nan 8.150 nan 0.000 0.448 208 L N -0.991 120.240 121.223 0.013 0.000 2.610 208 L HA 0.034 4.383 4.340 0.016 0.000 0.232 208 L C 0.598 177.476 176.870 0.014 0.000 1.149 208 L CA 0.058 54.908 54.840 0.017 0.000 0.872 208 L CB -0.221 41.848 42.059 0.017 0.000 0.992 208 L HN 0.291 nan 8.230 nan 0.000 0.447 209 R N 0.648 121.154 120.500 0.011 0.000 2.407 209 R HA 0.563 4.912 4.340 0.016 0.000 0.303 209 R C -0.441 175.865 176.300 0.009 0.000 0.981 209 R CA -0.496 55.609 56.100 0.008 0.000 0.905 209 R CB 1.289 31.592 30.300 0.005 0.000 1.099 209 R HN -0.136 nan 8.270 nan 0.000 0.459 210 K N 0.000 120.405 120.400 0.008 0.000 2.780 210 K HA 0.000 4.329 4.320 0.016 0.000 0.191 210 K CA 0.000 56.292 56.287 0.008 0.000 0.838 210 K CB 0.000 32.505 32.500 0.009 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543