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 3l73_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.756 174.700 0.094 0.000 1.109 3 T CA 0.000 62.141 62.100 0.068 0.000 1.349 3 T CB 0.000 68.902 68.868 0.057 0.000 0.612 4 Y N 3.455 123.759 120.300 0.007 0.000 2.030 4 Y HA -0.120 4.430 4.550 -0.000 0.000 0.272 4 Y C 2.694 178.600 175.900 0.010 0.000 1.185 4 Y CA 3.524 61.629 58.100 0.009 0.000 1.120 4 Y CB -1.058 37.410 38.460 0.012 0.000 0.955 4 Y HN 0.991 nan 8.280 nan 0.000 0.495 5 A N 0.136 122.904 122.820 -0.088 0.000 1.915 5 A HA -0.369 3.951 4.320 -0.000 0.000 0.220 5 A C 2.117 179.597 177.584 -0.174 0.000 1.198 5 A CA 2.626 54.554 52.037 -0.182 0.000 0.647 5 A CB -0.990 17.994 19.000 -0.027 0.000 0.825 5 A HN 0.765 nan 8.150 nan 0.000 0.456 6 Q N -1.102 118.645 119.800 -0.090 0.000 2.049 6 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 6 Q C 2.325 178.275 176.000 -0.082 0.000 0.971 6 Q CA 1.881 57.642 55.803 -0.070 0.000 0.833 6 Q CB -0.593 28.127 28.738 -0.031 0.000 0.896 6 Q HN 0.888 nan 8.270 nan 0.000 0.434 7 T N 0.206 114.718 114.554 -0.071 0.000 2.778 7 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 7 T C 1.815 176.457 174.700 -0.097 0.000 1.050 7 T CA 0.965 63.031 62.100 -0.057 0.000 1.137 7 T CB -0.345 68.516 68.868 -0.013 0.000 0.860 7 T HN 0.149 nan 8.240 nan 0.000 0.468 8 L N 0.254 121.366 121.223 -0.185 0.000 2.201 8 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 8 L C 3.055 179.846 176.870 -0.132 0.000 1.105 8 L CA 1.334 56.053 54.840 -0.203 0.000 0.775 8 L CB -0.409 41.432 42.059 -0.363 0.000 0.913 8 L HN 0.410 nan 8.230 nan 0.000 0.440 9 Q N -0.480 119.253 119.800 -0.113 0.000 2.089 9 Q HA -0.094 4.246 4.340 -0.000 0.000 0.195 9 Q C 1.371 177.331 176.000 -0.066 0.000 0.963 9 Q CA 1.014 56.768 55.803 -0.083 0.000 0.834 9 Q CB -0.019 28.677 28.738 -0.071 0.000 0.906 9 Q HN 0.381 nan 8.270 nan 0.000 0.452 10 N N 0.504 119.169 118.700 -0.058 0.000 2.627 10 N HA 0.023 4.763 4.740 -0.000 0.000 0.196 10 N C -0.500 174.983 175.510 -0.045 0.000 1.268 10 N CA 0.407 53.430 53.050 -0.045 0.000 0.904 10 N CB 0.009 38.475 38.487 -0.035 0.000 1.016 10 N HN 0.208 nan 8.380 nan 0.000 0.448 11 I N 2.545 123.083 120.570 -0.054 0.000 2.452 11 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 11 I C -1.650 174.434 176.117 -0.055 0.000 1.079 11 I CA -1.874 59.395 61.300 -0.051 0.000 1.387 11 I CB 0.469 38.435 38.000 -0.056 0.000 1.404 11 I HN -0.059 nan 8.210 nan 0.000 0.522 12 P HA -0.064 nan 4.420 nan 0.000 0.263 12 P C -0.284 176.975 177.300 -0.069 0.000 1.175 12 P CA 0.251 63.319 63.100 -0.053 0.000 0.761 12 P CB 0.674 32.348 31.700 -0.044 0.000 0.794 13 E N 1.101 121.256 120.200 -0.075 0.000 2.392 13 E HA 0.153 4.503 4.350 -0.000 0.000 0.256 13 E C -0.315 176.217 176.600 -0.113 0.000 1.145 13 E CA -0.267 56.078 56.400 -0.092 0.000 0.929 13 E CB 0.496 30.143 29.700 -0.089 0.000 0.998 13 E HN 0.343 nan 8.360 nan 0.000 0.442 14 T N 3.469 117.946 114.554 -0.129 0.000 2.749 14 T HA 0.274 4.624 4.350 -0.000 0.000 0.287 14 T C -0.489 174.097 174.700 -0.190 0.000 0.970 14 T CA -0.808 61.202 62.100 -0.151 0.000 0.980 14 T CB 0.380 69.160 68.868 -0.146 0.000 0.924 14 T HN 0.328 nan 8.240 nan 0.000 0.456 15 N N 2.383 120.906 118.700 -0.296 0.000 2.499 15 N HA 0.451 5.191 4.740 -0.000 0.000 0.281 15 N C -0.870 174.420 175.510 -0.366 0.000 1.098 15 N CA -0.308 52.449 53.050 -0.489 0.000 0.979 15 N CB 1.784 39.580 38.487 -1.153 0.000 1.121 15 N HN 0.278 nan 8.380 nan 0.000 0.466 16 V N 1.170 120.973 119.914 -0.185 0.000 2.569 16 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 16 V C -0.139 175.998 176.094 0.072 0.000 1.044 16 V CA -0.791 61.500 62.300 -0.014 0.000 0.874 16 V CB 1.652 33.461 31.823 -0.023 0.000 1.002 16 V HN 0.835 nan 8.190 nan 0.000 0.424 17 T N 0.285 114.936 114.554 0.161 0.000 2.893 17 T HA 0.699 5.049 4.350 -0.000 0.000 0.293 17 T C -0.341 174.400 174.700 0.068 0.000 1.027 17 T CA -0.685 61.490 62.100 0.126 0.000 0.988 17 T CB 1.921 70.889 68.868 0.167 0.000 1.043 17 T HN 0.527 nan 8.240 nan 0.000 0.461 18 T N 3.233 117.812 114.554 0.042 0.000 2.867 18 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 18 T C 0.127 174.837 174.700 0.017 0.000 1.000 18 T CA -0.916 61.198 62.100 0.023 0.000 1.042 18 T CB 0.792 69.672 68.868 0.019 0.000 0.973 18 T HN 0.573 nan 8.240 nan 0.000 0.465 19 L N 2.219 123.447 121.223 0.008 0.000 2.334 19 L HA 0.309 4.649 4.340 -0.000 0.000 0.277 19 L C 0.981 177.855 176.870 0.007 0.000 1.075 19 L CA -0.862 53.984 54.840 0.011 0.000 0.804 19 L CB 0.833 42.902 42.059 0.016 0.000 1.174 19 L HN 0.685 nan 8.230 nan 0.000 0.438 20 D N 1.166 121.571 120.400 0.007 0.000 2.389 20 D HA -0.149 4.491 4.640 -0.000 0.000 0.221 20 D C 1.289 177.586 176.300 -0.006 0.000 0.974 20 D CA 0.920 54.922 54.000 0.004 0.000 0.923 20 D CB 0.023 40.825 40.800 0.004 0.000 0.892 20 D HN 0.595 nan 8.370 nan 0.000 0.518 21 N N -0.293 118.402 118.700 -0.009 0.000 2.353 21 N HA -0.013 4.727 4.740 -0.000 0.000 0.185 21 N C 1.438 176.937 175.510 -0.017 0.000 1.098 21 N CA 0.986 54.022 53.050 -0.023 0.000 0.872 21 N CB 0.790 39.267 38.487 -0.016 0.000 0.970 21 N HN 0.210 nan 8.380 nan 0.000 0.467 22 G N 0.524 109.319 108.800 -0.009 0.000 2.231 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.206 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.206 22 G C -0.283 174.607 174.900 -0.016 0.000 0.996 22 G CA 0.045 45.141 45.100 -0.007 0.000 0.645 22 G HN 0.397 nan 8.290 nan 0.000 0.498 23 L N 1.170 122.375 121.223 -0.030 0.000 2.395 23 L HA 0.797 5.137 4.340 -0.000 0.000 0.269 23 L C 0.432 177.273 176.870 -0.049 0.000 1.133 23 L CA -0.827 53.972 54.840 -0.067 0.000 0.812 23 L CB 0.618 42.593 42.059 -0.140 0.000 1.125 23 L HN 0.186 nan 8.230 nan 0.000 0.452 24 R N 3.318 123.788 120.500 -0.050 0.000 2.387 24 R HA 0.568 4.908 4.340 -0.000 0.000 0.314 24 R C -1.362 174.928 176.300 -0.017 0.000 0.958 24 R CA -0.676 55.414 56.100 -0.016 0.000 0.846 24 R CB 2.026 32.325 30.300 -0.001 0.000 1.147 24 R HN 0.417 nan 8.270 nan 0.000 0.447 25 V N 2.556 122.484 119.914 0.022 0.000 2.417 25 V HA 0.768 4.888 4.120 -0.000 0.000 0.291 25 V C -0.316 175.863 176.094 0.141 0.000 1.024 25 V CA -0.532 61.801 62.300 0.055 0.000 0.861 25 V CB 1.539 33.385 31.823 0.039 0.000 0.985 25 V HN 0.940 nan 8.190 nan 0.000 0.436 26 A N 3.990 126.874 122.820 0.106 0.000 2.556 26 A HA 1.040 5.360 4.320 -0.000 0.000 0.294 26 A C -0.451 177.166 177.584 0.055 0.000 1.091 26 A CA -0.112 51.966 52.037 0.069 0.000 0.704 26 A CB 2.290 21.280 19.000 -0.016 0.000 1.300 26 A HN 1.412 nan 8.150 nan 0.000 0.406 27 S N -0.086 115.614 115.700 -0.001 0.000 2.597 27 S HA 0.595 5.065 4.470 -0.000 0.000 0.274 27 S C -1.352 173.213 174.600 -0.057 0.000 1.132 27 S CA -0.530 57.670 58.200 -0.000 0.000 0.835 27 S CB 1.343 64.599 63.200 0.094 0.000 1.092 27 S HN 1.113 nan 8.310 nan 0.000 0.457 28 E N 0.529 120.700 120.200 -0.049 0.000 2.216 28 E HA 0.373 4.723 4.350 -0.000 0.000 0.260 28 E C -0.986 175.597 176.600 -0.029 0.000 0.880 28 E CA -0.343 56.022 56.400 -0.059 0.000 0.765 28 E CB 1.388 31.043 29.700 -0.076 0.000 1.174 28 E HN 0.667 nan 8.360 nan 0.000 0.417 29 E N 3.491 123.677 120.200 -0.023 0.000 2.194 29 E HA 0.204 4.554 4.350 -0.000 0.000 0.284 29 E C -0.713 175.880 176.600 -0.012 0.000 1.035 29 E CA -0.289 56.107 56.400 -0.006 0.000 0.836 29 E CB 0.872 30.575 29.700 0.006 0.000 1.070 29 E HN 0.544 nan 8.360 nan 0.000 0.401 30 S N 2.382 118.077 115.700 -0.008 0.000 2.786 30 S HA 0.267 4.737 4.470 -0.000 0.000 0.307 30 S C 0.647 175.244 174.600 -0.005 0.000 1.121 30 S CA -0.575 57.620 58.200 -0.009 0.000 0.975 30 S CB 1.486 64.680 63.200 -0.009 0.000 1.220 30 S HN 0.362 nan 8.310 nan 0.000 0.550 31 S N -0.505 115.192 115.700 -0.005 0.000 2.575 31 S HA 0.189 4.659 4.470 -0.000 0.000 0.215 31 S C 0.341 174.939 174.600 -0.003 0.000 0.966 31 S CA -0.226 57.972 58.200 -0.004 0.000 0.911 31 S CB -0.589 62.608 63.200 -0.004 0.000 0.780 31 S HN 0.646 nan 8.310 nan 0.000 0.514 32 Q N 2.133 121.932 119.800 -0.003 0.000 2.332 32 Q HA 0.144 4.484 4.340 -0.000 0.000 0.263 32 Q C -1.556 174.442 176.000 -0.004 0.000 0.979 32 Q CA -1.688 54.113 55.803 -0.003 0.000 0.885 32 Q CB 0.849 29.586 28.738 -0.002 0.000 1.218 32 Q HN 0.263 nan 8.270 nan 0.000 0.405 33 P HA -0.117 nan 4.420 nan 0.000 0.223 33 P C 0.514 177.806 177.300 -0.014 0.000 1.151 33 P CA 1.042 64.136 63.100 -0.010 0.000 0.787 33 P CB 0.417 32.110 31.700 -0.012 0.000 0.788 34 T N -0.743 113.803 114.554 -0.013 0.000 2.948 34 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 34 T C -0.365 174.332 174.700 -0.005 0.000 1.019 34 T CA -0.438 61.651 62.100 -0.017 0.000 1.013 34 T CB 1.018 69.873 68.868 -0.022 0.000 1.117 34 T HN 0.331 nan 8.240 nan 0.000 0.533 35 C N 0.297 119.596 119.300 -0.002 0.000 3.284 35 C HA 0.883 5.343 4.460 -0.000 0.000 0.348 35 C C -0.977 174.036 174.990 0.038 0.000 1.448 35 C CA -0.698 58.330 59.018 0.017 0.000 1.223 35 C CB 0.995 28.744 27.740 0.017 0.000 1.588 35 C HN 0.872 nan 8.230 nan 0.000 0.451 36 T N 1.247 115.841 114.554 0.065 0.000 2.971 36 T HA 0.722 5.072 4.350 -0.000 0.000 0.304 36 T C -0.682 174.107 174.700 0.148 0.000 1.038 36 T CA -0.288 61.884 62.100 0.120 0.000 1.007 36 T CB 1.370 70.322 68.868 0.140 0.000 1.055 36 T HN 2.089 nan 8.240 nan 0.000 0.451 37 V N 0.018 120.039 119.914 0.178 0.000 2.888 37 V HA 1.104 5.224 4.120 -0.000 0.000 0.309 37 V C -0.313 175.939 176.094 0.263 0.000 1.114 37 V CA -0.413 62.014 62.300 0.211 0.000 0.940 37 V CB 1.626 33.528 31.823 0.131 0.000 1.021 37 V HN 1.231 nan 8.190 nan 0.000 0.426 38 G N 0.784 109.800 108.800 0.360 0.000 2.550 38 G HA2 0.615 4.575 3.960 -0.000 0.000 0.293 38 G HA3 0.615 4.575 3.960 -0.000 0.000 0.293 38 G C -1.764 173.292 174.900 0.260 0.000 1.402 38 G CA -0.095 45.159 45.100 0.256 0.000 0.784 38 G HN 1.765 nan 8.290 nan 0.000 0.482 39 V N 0.985 120.941 119.914 0.071 0.000 2.378 39 V HA 0.662 4.782 4.120 -0.000 0.000 0.288 39 V C -0.993 175.046 176.094 -0.091 0.000 1.016 39 V CA -0.956 61.394 62.300 0.083 0.000 0.840 39 V CB 0.951 32.800 31.823 0.043 0.000 0.994 39 V HN 0.629 nan 8.190 nan 0.000 0.431 40 W N 7.575 128.868 121.300 -0.011 0.000 2.335 40 W HA 0.537 5.197 4.660 -0.000 0.000 0.307 40 W C -0.405 176.088 176.519 -0.043 0.000 1.117 40 W CA -0.496 56.825 57.345 -0.040 0.000 1.228 40 W CB 1.599 31.046 29.460 -0.023 0.000 1.240 40 W HN 0.475 nan 8.180 nan 0.000 0.468 41 I N 2.169 122.758 120.570 0.031 0.000 2.493 41 I HA 0.313 4.483 4.170 -0.000 0.000 0.298 41 I C 1.129 177.285 176.117 0.066 0.000 0.998 41 I CA -0.751 60.577 61.300 0.045 0.000 1.137 41 I CB 1.584 39.602 38.000 0.031 0.000 1.310 41 I HN 0.454 nan 8.210 nan 0.000 0.445 42 G N 4.574 113.393 108.800 0.033 0.000 3.316 42 G HA2 0.530 4.490 3.960 -0.000 0.000 0.255 42 G HA3 0.530 4.490 3.960 -0.000 0.000 0.255 42 G C -0.030 174.700 174.900 -0.284 0.000 0.880 42 G CA -0.039 45.064 45.100 0.004 0.000 1.956 42 G HN 0.718 nan 8.290 nan 0.000 0.634 43 A N -0.289 122.419 122.820 -0.187 0.000 2.498 43 A HA 1.042 5.362 4.320 -0.000 0.000 0.298 43 A C 0.163 177.789 177.584 0.069 0.000 1.075 43 A CA -0.123 51.665 52.037 -0.415 0.000 0.714 43 A CB 1.999 20.873 19.000 -0.209 0.000 1.299 43 A HN 1.423 nan 8.150 nan 0.000 0.407 44 G N -0.986 107.952 108.800 0.229 0.000 2.427 44 G HA2 0.511 4.471 3.960 -0.000 0.000 0.306 44 G HA3 0.511 4.471 3.960 -0.000 0.000 0.306 44 G C 0.690 175.746 174.900 0.261 0.000 1.280 44 G CA 0.633 45.904 45.100 0.285 0.000 0.837 44 G HN 1.652 nan 8.290 nan 0.000 0.482 45 S N -0.592 115.197 115.700 0.148 0.000 2.447 45 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 45 S C 2.009 176.632 174.600 0.038 0.000 1.006 45 S CA 1.487 59.741 58.200 0.089 0.000 0.957 45 S CB -0.135 63.077 63.200 0.019 0.000 0.773 45 S HN 0.650 nan 8.310 nan 0.000 0.507 46 R N 0.061 120.548 120.500 -0.021 0.000 2.092 46 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 46 R C 1.467 177.648 176.300 -0.199 0.000 1.119 46 R CA 1.379 57.372 56.100 -0.178 0.000 0.970 46 R CB -0.368 29.721 30.300 -0.352 0.000 0.864 46 R HN 0.552 nan 8.270 nan 0.000 0.440 47 Y N 0.967 121.220 120.300 -0.078 0.000 2.571 47 Y HA 0.034 4.584 4.550 -0.000 0.000 0.294 47 Y C 0.586 176.470 175.900 -0.027 0.000 1.141 47 Y CA 0.383 58.420 58.100 -0.106 0.000 1.308 47 Y CB 0.025 38.267 38.460 -0.362 0.000 1.002 47 Y HN 0.120 nan 8.280 nan 0.000 0.551 48 E N 1.138 121.431 120.200 0.155 0.000 2.397 48 E HA 0.041 4.391 4.350 -0.000 0.000 0.254 48 E C 0.068 176.735 176.600 0.112 0.000 1.231 48 E CA -0.339 56.168 56.400 0.179 0.000 0.954 48 E CB 0.343 30.146 29.700 0.171 0.000 1.024 48 E HN 0.233 nan 8.360 nan 0.000 0.481 49 N N -0.067 118.700 118.700 0.112 0.000 2.653 49 N HA -0.013 4.727 4.740 -0.000 0.000 0.294 49 N C 0.472 176.021 175.510 0.066 0.000 1.305 49 N CA -0.504 52.591 53.050 0.075 0.000 0.827 49 N CB 1.236 39.767 38.487 0.074 0.000 1.415 49 N HN 0.545 nan 8.380 nan 0.000 0.546 50 E N 0.069 120.300 120.200 0.051 0.000 2.265 50 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 50 E C 0.450 177.082 176.600 0.053 0.000 0.996 50 E CA 1.181 57.609 56.400 0.047 0.000 0.832 50 E CB 0.157 29.880 29.700 0.038 0.000 0.756 50 E HN 0.555 nan 8.360 nan 0.000 0.491 51 K N -0.009 120.426 120.400 0.057 0.000 2.354 51 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 51 K C 1.157 177.799 176.600 0.070 0.000 1.038 51 K CA 0.566 56.889 56.287 0.059 0.000 1.052 51 K CB 0.328 32.856 32.500 0.048 0.000 0.861 51 K HN 0.057 nan 8.250 nan 0.000 0.535 52 N N 0.044 118.794 118.700 0.084 0.000 2.187 52 N HA -0.068 4.672 4.740 -0.000 0.000 0.212 52 N C -0.496 175.075 175.510 0.102 0.000 1.152 52 N CA -0.233 52.876 53.050 0.098 0.000 0.872 52 N CB -0.371 38.201 38.487 0.141 0.000 1.025 52 N HN 0.026 nan 8.380 nan 0.000 0.514 53 N N 0.668 119.421 118.700 0.088 0.000 2.315 53 N HA 0.110 4.850 4.740 -0.000 0.000 0.270 53 N C 0.648 176.199 175.510 0.069 0.000 1.329 53 N CA 1.296 54.390 53.050 0.074 0.000 0.860 53 N CB -0.042 38.477 38.487 0.053 0.000 1.095 53 N HN 0.509 nan 8.380 nan 0.000 0.487 54 G N 1.917 110.755 108.800 0.064 0.000 2.195 54 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.224 54 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.224 54 G C 0.814 175.783 174.900 0.116 0.000 0.990 54 G CA 0.398 45.554 45.100 0.094 0.000 0.639 54 G HN 0.822 nan 8.290 nan 0.000 0.514 55 A N 0.717 123.536 122.820 -0.003 0.000 1.845 55 A HA 0.324 4.644 4.320 -0.000 0.000 0.215 55 A C 2.883 180.206 177.584 -0.436 0.000 1.195 55 A CA 2.499 54.436 52.037 -0.167 0.000 0.616 55 A CB -1.253 17.620 19.000 -0.213 0.000 0.832 55 A HN 1.665 nan 8.150 nan 0.000 0.443 56 G N -2.102 106.200 108.800 -0.830 0.000 2.517 56 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.222 56 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.222 56 G C 1.501 176.366 174.900 -0.058 0.000 1.109 56 G CA 1.499 46.159 45.100 -0.734 0.000 0.746 56 G HN 0.573 nan 8.290 nan 0.000 0.576 57 Y N -0.196 120.056 120.300 -0.081 0.000 2.231 57 Y HA 0.229 4.779 4.550 -0.000 0.000 0.294 57 Y C 2.283 178.257 175.900 0.124 0.000 1.120 57 Y CA 0.348 58.472 58.100 0.041 0.000 1.141 57 Y CB -0.471 37.997 38.460 0.014 0.000 1.022 57 Y HN 0.187 nan 8.280 nan 0.000 0.523 58 F N -0.860 119.055 119.950 -0.058 0.000 2.202 58 F HA -0.256 4.271 4.527 0.000 0.000 0.301 58 F C 2.083 177.817 175.800 -0.111 0.000 1.082 58 F CA 1.093 59.000 58.000 -0.155 0.000 1.313 58 F CB 0.014 38.935 39.000 -0.132 0.000 1.024 58 F HN -0.095 nan 8.300 nan 0.000 0.495 59 V N -0.181 119.808 119.914 0.125 0.000 2.379 59 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 59 V C 2.204 178.346 176.094 0.079 0.000 1.044 59 V CA 2.070 64.412 62.300 0.069 0.000 1.036 59 V CB -0.487 31.356 31.823 0.034 0.000 0.664 59 V HN 0.327 nan 8.190 nan 0.000 0.453 60 E N -0.791 119.469 120.200 0.099 0.000 2.209 60 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 60 E C 2.053 178.563 176.600 -0.151 0.000 0.993 60 E CA 1.182 57.602 56.400 0.034 0.000 0.819 60 E CB -0.087 29.590 29.700 -0.039 0.000 0.745 60 E HN 0.708 nan 8.360 nan 0.000 0.477 61 H N -0.720 118.228 119.070 -0.204 0.000 2.502 61 H HA 0.012 4.568 4.556 -0.000 0.000 0.283 61 H C 1.913 177.178 175.328 -0.105 0.000 1.015 61 H CA 0.793 56.729 56.048 -0.186 0.000 1.298 61 H CB 0.476 30.084 29.762 -0.257 0.000 1.411 61 H HN 0.236 nan 8.280 nan 0.000 0.556 62 L N -0.611 120.618 121.223 0.009 0.000 2.515 62 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 62 L C 2.728 179.474 176.870 -0.205 0.000 1.079 62 L CA 0.368 55.182 54.840 -0.044 0.000 0.857 62 L CB -0.080 41.978 42.059 -0.002 0.000 1.050 62 L HN 0.083 nan 8.230 nan 0.000 0.476 63 A N 0.608 123.209 122.820 -0.364 0.000 2.009 63 A HA -0.238 4.082 4.320 -0.000 0.000 0.222 63 A C 1.877 179.005 177.584 -0.760 0.000 1.175 63 A CA 1.921 53.536 52.037 -0.704 0.000 0.651 63 A CB -0.744 17.601 19.000 -1.092 0.000 0.815 63 A HN 0.481 nan 8.150 nan 0.000 0.459 64 F N -1.450 118.329 119.950 -0.285 0.000 2.704 64 F HA 0.141 4.668 4.527 0.000 0.000 0.304 64 F C 1.033 176.779 175.800 -0.090 0.000 1.094 64 F CA -0.227 57.648 58.000 -0.209 0.000 1.275 64 F CB 0.540 39.451 39.000 -0.148 0.000 1.073 64 F HN -0.097 nan 8.300 nan 0.000 0.586 65 K N 1.555 121.964 120.400 0.014 0.000 2.790 65 K HA 0.310 4.630 4.320 -0.000 0.000 0.229 65 K C 0.592 177.169 176.600 -0.039 0.000 1.040 65 K CA 0.231 56.536 56.287 0.031 0.000 1.211 65 K CB -0.663 31.849 32.500 0.021 0.000 1.002 65 K HN 0.290 nan 8.250 nan 0.000 0.479 66 G N 0.876 109.574 108.800 -0.169 0.000 2.692 66 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 66 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 66 G C -0.098 174.626 174.900 -0.294 0.000 1.243 66 G CA -0.351 44.602 45.100 -0.245 0.000 0.782 66 G HN 0.297 nan 8.290 nan 0.000 0.625 67 T N -1.488 112.896 114.554 -0.284 0.000 2.870 67 T HA 0.706 5.056 4.350 -0.000 0.000 0.277 67 T C 1.440 176.081 174.700 -0.098 0.000 1.000 67 T CA 0.210 62.190 62.100 -0.201 0.000 0.982 67 T CB 1.827 70.570 68.868 -0.208 0.000 1.249 67 T HN 0.649 nan 8.240 nan 0.000 0.589 68 K N -0.045 120.312 120.400 -0.073 0.000 2.031 68 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 68 K C 2.299 178.886 176.600 -0.021 0.000 1.049 68 K CA 0.829 57.091 56.287 -0.040 0.000 0.939 68 K CB -0.173 32.306 32.500 -0.035 0.000 0.717 68 K HN 0.536 nan 8.250 nan 0.000 0.438 69 K N 1.448 121.836 120.400 -0.019 0.000 2.360 69 K HA -0.139 4.181 4.320 -0.000 0.000 0.201 69 K C -0.092 176.520 176.600 0.019 0.000 1.046 69 K CA 0.854 57.141 56.287 0.001 0.000 0.940 69 K CB 0.194 32.696 32.500 0.004 0.000 0.748 69 K HN 0.133 nan 8.250 nan 0.000 0.465 70 R N -0.229 120.285 120.500 0.023 0.000 2.867 70 R HA 0.241 4.581 4.340 -0.000 0.000 0.288 70 R C -3.127 173.210 176.300 0.062 0.000 1.360 70 R CA -1.426 54.709 56.100 0.059 0.000 1.042 70 R CB 0.946 31.312 30.300 0.110 0.000 1.287 70 R HN -0.177 nan 8.270 nan 0.000 0.404 71 P HA -0.097 nan 4.420 nan 0.000 0.272 71 P C 0.827 178.181 177.300 0.090 0.000 1.243 71 P CA -0.346 62.778 63.100 0.039 0.000 0.803 71 P CB 0.713 32.430 31.700 0.029 0.000 0.974 72 C N 1.176 120.522 119.300 0.076 0.000 2.323 72 C HA -0.290 4.170 4.460 -0.000 0.000 0.276 72 C C 3.012 178.087 174.990 0.142 0.000 1.151 72 C CA 3.133 62.221 59.018 0.118 0.000 1.789 72 C CB -1.914 25.871 27.740 0.074 0.000 1.921 72 C HN 0.712 nan 8.230 nan 0.000 0.417 73 A N 0.282 123.153 122.820 0.086 0.000 1.909 73 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 73 A C 2.446 180.072 177.584 0.070 0.000 1.223 73 A CA 3.813 55.888 52.037 0.064 0.000 0.658 73 A CB -1.532 17.493 19.000 0.041 0.000 0.831 73 A HN 1.192 nan 8.150 nan 0.000 0.462 74 A N -1.402 121.468 122.820 0.082 0.000 1.859 74 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 74 A C 2.078 179.724 177.584 0.104 0.000 1.198 74 A CA 1.957 54.042 52.037 0.079 0.000 0.629 74 A CB -0.910 18.141 19.000 0.084 0.000 0.830 74 A HN 0.819 nan 8.150 nan 0.000 0.446 75 F N 0.994 120.957 119.950 0.021 0.000 2.025 75 F HA -0.235 4.292 4.527 0.000 0.000 0.297 75 F C 2.296 178.120 175.800 0.040 0.000 1.132 75 F CA 2.409 60.431 58.000 0.037 0.000 1.191 75 F CB -0.733 38.298 39.000 0.052 0.000 0.963 75 F HN 0.427 nan 8.300 nan 0.000 0.481 76 E N 0.115 120.295 120.200 -0.033 0.000 2.033 76 E HA -0.338 4.012 4.350 -0.000 0.000 0.199 76 E C 2.281 178.787 176.600 -0.157 0.000 1.011 76 E CA 1.875 58.190 56.400 -0.141 0.000 0.815 76 E CB -0.464 29.238 29.700 0.003 0.000 0.755 76 E HN 0.400 nan 8.360 nan 0.000 0.451 77 K N 1.054 121.410 120.400 -0.073 0.000 2.113 77 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 77 K C 2.163 178.710 176.600 -0.089 0.000 1.047 77 K CA 1.822 58.073 56.287 -0.061 0.000 0.928 77 K CB -0.045 32.440 32.500 -0.025 0.000 0.716 77 K HN 0.106 nan 8.250 nan 0.000 0.446 78 E N -0.091 120.042 120.200 -0.113 0.000 2.106 78 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 78 E C 1.746 178.245 176.600 -0.168 0.000 0.984 78 E CA 1.237 57.566 56.400 -0.118 0.000 0.806 78 E CB 0.193 29.836 29.700 -0.095 0.000 0.750 78 E HN 0.177 nan 8.360 nan 0.000 0.458 79 V N 1.127 120.879 119.914 -0.270 0.000 2.283 79 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 79 V C 2.130 178.128 176.094 -0.160 0.000 1.039 79 V CA 2.013 64.155 62.300 -0.264 0.000 1.016 79 V CB -0.699 30.894 31.823 -0.382 0.000 0.650 79 V HN 0.252 nan 8.190 nan 0.000 0.449 80 E N 1.383 121.500 120.200 -0.137 0.000 2.035 80 E HA -0.270 4.080 4.350 -0.000 0.000 0.204 80 E C 2.317 178.878 176.600 -0.066 0.000 1.025 80 E CA 2.162 58.515 56.400 -0.077 0.000 0.835 80 E CB -0.435 29.227 29.700 -0.064 0.000 0.764 80 E HN 0.712 nan 8.360 nan 0.000 0.457 81 S N 1.098 116.758 115.700 -0.067 0.000 2.461 81 S HA -0.234 4.236 4.470 -0.000 0.000 0.246 81 S C 1.900 176.465 174.600 -0.058 0.000 1.007 81 S CA 1.735 59.902 58.200 -0.054 0.000 0.976 81 S CB -0.648 62.522 63.200 -0.050 0.000 0.763 81 S HN 0.402 nan 8.310 nan 0.000 0.508 82 M N -1.257 118.298 119.600 -0.074 0.000 2.419 82 M HA 0.565 5.045 4.480 -0.000 0.000 0.252 82 M C 1.300 177.550 176.300 -0.083 0.000 1.143 82 M CA 0.291 55.546 55.300 -0.076 0.000 0.985 82 M CB -0.100 32.449 32.600 -0.086 0.000 1.489 82 M HN 0.276 nan 8.290 nan 0.000 0.484 83 G N 1.406 110.160 108.800 -0.078 0.000 2.166 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 83 G C 0.197 175.004 174.900 -0.154 0.000 0.986 83 G CA 0.325 45.370 45.100 -0.091 0.000 0.683 83 G HN 0.958 nan 8.290 nan 0.000 0.527 84 A N -0.354 122.388 122.820 -0.130 0.000 2.302 84 A HA 0.715 5.035 4.320 -0.000 0.000 0.285 84 A C 0.026 177.590 177.584 -0.033 0.000 1.105 84 A CA -0.324 51.623 52.037 -0.149 0.000 0.816 84 A CB 0.487 19.397 19.000 -0.150 0.000 1.067 84 A HN 0.578 nan 8.150 nan 0.000 0.489 85 H N 0.473 119.500 119.070 -0.071 0.000 2.504 85 H HA 0.403 4.959 4.556 -0.000 0.000 0.322 85 H C -1.564 173.734 175.328 -0.050 0.000 1.055 85 H CA -0.384 55.634 56.048 -0.049 0.000 1.231 85 H CB 1.289 31.053 29.762 0.003 0.000 1.417 85 H HN 0.525 nan 8.280 nan 0.000 0.472 86 F N 3.350 123.204 119.950 -0.160 0.000 2.411 86 F HA 0.329 4.856 4.527 -0.000 0.000 0.352 86 F C -0.348 175.128 175.800 -0.540 0.000 1.123 86 F CA -0.921 56.869 58.000 -0.350 0.000 1.044 86 F CB 0.953 39.658 39.000 -0.491 0.000 1.135 86 F HN 0.596 nan 8.300 nan 0.000 0.461 87 N N 2.050 120.720 118.700 -0.051 0.000 2.853 87 N HA 0.819 5.559 4.740 -0.000 0.000 0.258 87 N C -0.978 174.293 175.510 -0.399 0.000 1.444 87 N CA -0.155 52.717 53.050 -0.296 0.000 0.837 87 N CB 2.298 40.612 38.487 -0.288 0.000 1.489 87 N HN 0.833 nan 8.380 nan 0.000 0.529 88 G N -0.952 107.716 108.800 -0.220 0.000 2.349 88 G HA2 0.443 4.402 3.960 -0.000 0.000 0.294 88 G HA3 0.443 4.402 3.960 -0.000 0.000 0.294 88 G C -2.214 172.597 174.900 -0.149 0.000 1.380 88 G CA -0.228 44.678 45.100 -0.322 0.000 0.811 88 G HN 0.787 nan 8.290 nan 0.000 0.519 89 Y N -2.671 117.437 120.300 -0.319 0.000 2.900 89 Y HA 0.880 5.430 4.550 -0.000 0.000 0.318 89 Y C -0.579 175.190 175.900 -0.218 0.000 1.457 89 Y CA -0.976 57.020 58.100 -0.173 0.000 1.082 89 Y CB 1.530 39.979 38.460 -0.018 0.000 1.419 89 Y HN 1.093 nan 8.280 nan 0.000 0.459 90 T N 1.311 116.078 114.554 0.355 0.000 3.798 90 T HA 0.506 4.856 4.350 -0.000 0.000 0.339 90 T C -0.939 173.925 174.700 0.274 0.000 0.967 90 T CA 0.031 62.281 62.100 0.250 0.000 1.046 90 T CB 0.128 69.095 68.868 0.165 0.000 1.092 90 T HN 1.333 nan 8.240 nan 0.000 0.465 91 S N 4.554 120.425 115.700 0.285 0.000 2.561 91 S HA 0.569 5.039 4.470 -0.000 0.000 0.282 91 S C 1.411 176.088 174.600 0.129 0.000 1.123 91 S CA -0.839 57.464 58.200 0.171 0.000 1.011 91 S CB 0.914 64.232 63.200 0.197 0.000 1.244 91 S HN 0.730 nan 8.310 nan 0.000 0.503 92 R N 0.347 120.892 120.500 0.076 0.000 2.090 92 R HA 0.153 4.493 4.340 -0.000 0.000 0.228 92 R C 1.129 177.450 176.300 0.034 0.000 1.110 92 R CA 1.299 57.392 56.100 -0.012 0.000 0.973 92 R CB -0.173 30.022 30.300 -0.175 0.000 0.869 92 R HN 0.688 nan 8.270 nan 0.000 0.440 93 E N -0.209 120.059 120.200 0.114 0.000 2.693 93 E HA 0.097 4.447 4.350 -0.000 0.000 0.214 93 E C -0.714 176.076 176.600 0.317 0.000 0.990 93 E CA -0.083 56.456 56.400 0.231 0.000 1.047 93 E CB 1.008 30.808 29.700 0.166 0.000 1.039 93 E HN 0.092 nan 8.360 nan 0.000 0.475 94 Q N 0.364 120.335 119.800 0.285 0.000 2.443 94 Q HA 0.219 4.559 4.340 -0.000 0.000 0.258 94 Q C -1.596 174.541 176.000 0.228 0.000 0.967 94 Q CA -0.266 55.698 55.803 0.269 0.000 0.951 94 Q CB 1.924 30.865 28.738 0.338 0.000 1.459 94 Q HN -0.032 nan 8.270 nan 0.000 0.415 95 T N 1.361 115.949 114.554 0.056 0.000 2.932 95 T HA 0.970 5.320 4.350 -0.000 0.000 0.289 95 T C -1.290 173.062 174.700 -0.580 0.000 1.039 95 T CA -0.266 61.712 62.100 -0.203 0.000 1.024 95 T CB 1.687 70.529 68.868 -0.044 0.000 1.090 95 T HN 0.688 nan 8.240 nan 0.000 0.496 96 A N 1.778 123.913 122.820 -1.143 0.000 2.566 96 A HA 0.759 5.079 4.320 -0.000 0.000 0.297 96 A C -1.970 174.859 177.584 -1.257 0.000 1.059 96 A CA -0.770 50.513 52.037 -1.256 0.000 0.691 96 A CB 0.975 18.933 19.000 -1.738 0.000 1.282 96 A HN 0.665 nan 8.150 nan 0.000 0.401 97 F N 1.887 121.544 119.950 -0.488 0.000 2.507 97 F HA 0.671 5.198 4.527 -0.000 0.000 0.328 97 F C -0.267 175.517 175.800 -0.027 0.000 1.136 97 F CA -0.356 57.537 58.000 -0.179 0.000 0.930 97 F CB 1.850 40.794 39.000 -0.093 0.000 1.166 97 F HN 0.681 nan 8.300 nan 0.000 0.436 98 Y N 0.961 121.412 120.300 0.252 0.000 2.615 98 Y HA 0.906 5.456 4.550 -0.000 0.000 0.341 98 Y C -1.616 174.368 175.900 0.140 0.000 1.089 98 Y CA -2.014 56.147 58.100 0.102 0.000 1.049 98 Y CB 1.524 39.951 38.460 -0.055 0.000 1.296 98 Y HN 0.406 nan 8.280 nan 0.000 0.470 99 I N 1.769 122.411 120.570 0.120 0.000 2.647 99 I HA 0.427 4.597 4.170 -0.000 0.000 0.295 99 I C -1.195 174.981 176.117 0.098 0.000 1.078 99 I CA -1.205 60.059 61.300 -0.061 0.000 1.048 99 I CB 2.653 40.392 38.000 -0.434 0.000 1.239 99 I HN 0.581 nan 8.210 nan 0.000 0.421 100 K N 4.504 124.958 120.400 0.091 0.000 2.307 100 K HA 0.845 5.165 4.320 -0.000 0.000 0.263 100 K C -0.792 175.772 176.600 -0.060 0.000 0.973 100 K CA -0.355 55.971 56.287 0.065 0.000 0.846 100 K CB 2.311 34.885 32.500 0.124 0.000 1.100 100 K HN 0.734 nan 8.250 nan 0.000 0.438 101 A N 2.896 125.679 122.820 -0.061 0.000 2.534 101 A HA 0.568 4.888 4.320 -0.000 0.000 0.300 101 A C -1.386 176.159 177.584 -0.065 0.000 1.223 101 A CA -0.883 51.098 52.037 -0.095 0.000 0.666 101 A CB 0.636 19.577 19.000 -0.098 0.000 1.316 101 A HN 0.562 nan 8.150 nan 0.000 0.468 102 L N 0.911 122.095 121.223 -0.065 0.000 2.397 102 L HA 0.245 4.585 4.340 -0.000 0.000 0.271 102 L C 1.441 178.293 176.870 -0.031 0.000 1.148 102 L CA -0.358 54.454 54.840 -0.045 0.000 0.825 102 L CB 1.046 43.078 42.059 -0.046 0.000 1.117 102 L HN 0.801 nan 8.230 nan 0.000 0.456 103 S N 0.734 116.422 115.700 -0.020 0.000 2.440 103 S HA -0.212 4.258 4.470 -0.000 0.000 0.240 103 S C 1.791 176.384 174.600 -0.011 0.000 1.014 103 S CA 1.383 59.577 58.200 -0.010 0.000 0.980 103 S CB -0.234 62.964 63.200 -0.004 0.000 0.775 103 S HN 0.644 nan 8.310 nan 0.000 0.499 104 K N 1.426 121.815 120.400 -0.018 0.000 2.026 104 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 104 K C 0.720 177.307 176.600 -0.021 0.000 1.048 104 K CA 1.697 57.973 56.287 -0.018 0.000 0.929 104 K CB -0.135 32.352 32.500 -0.021 0.000 0.713 104 K HN 0.217 nan 8.250 nan 0.000 0.439 105 D N 1.206 121.586 120.400 -0.032 0.000 2.363 105 D HA -0.124 4.516 4.640 -0.000 0.000 0.226 105 D C 1.650 177.926 176.300 -0.040 0.000 1.020 105 D CA 0.182 54.157 54.000 -0.042 0.000 0.892 105 D CB 0.005 40.769 40.800 -0.060 0.000 0.900 105 D HN 0.308 nan 8.370 nan 0.000 0.531 106 M N 1.921 121.507 119.600 -0.024 0.000 2.124 106 M HA -0.174 4.306 4.480 -0.000 0.000 0.253 106 M C -1.186 175.106 176.300 -0.014 0.000 1.077 106 M CA 2.039 57.333 55.300 -0.011 0.000 1.085 106 M CB -1.300 31.304 32.600 0.006 0.000 1.320 106 M HN -0.007 nan 8.290 nan 0.000 0.404 107 P HA -0.139 nan 4.420 nan 0.000 0.215 107 P C 1.282 178.543 177.300 -0.066 0.000 1.157 107 P CA 1.657 64.752 63.100 -0.010 0.000 0.856 107 P CB -0.371 31.339 31.700 0.018 0.000 0.786 108 K N 0.488 120.849 120.400 -0.064 0.000 2.209 108 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 108 K C 1.870 178.392 176.600 -0.129 0.000 1.048 108 K CA 1.077 57.308 56.287 -0.094 0.000 0.940 108 K CB -0.969 31.492 32.500 -0.066 0.000 0.729 108 K HN -0.114 nan 8.250 nan 0.000 0.451 109 V N -0.005 119.842 119.914 -0.112 0.000 2.244 109 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 109 V C 2.218 178.233 176.094 -0.131 0.000 1.042 109 V CA 1.778 64.000 62.300 -0.130 0.000 1.006 109 V CB -0.524 31.237 31.823 -0.103 0.000 0.641 109 V HN 0.163 nan 8.190 nan 0.000 0.446 110 V N 0.188 120.044 119.914 -0.097 0.000 2.363 110 V HA -0.384 3.736 4.120 -0.000 0.000 0.254 110 V C 2.482 178.405 176.094 -0.285 0.000 1.074 110 V CA 2.557 64.812 62.300 -0.075 0.000 1.069 110 V CB -0.743 31.076 31.823 -0.006 0.000 0.659 110 V HN 0.699 nan 8.190 nan 0.000 0.455 111 E N -0.208 119.690 120.200 -0.502 0.000 2.072 111 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 111 E C 2.258 178.677 176.600 -0.301 0.000 0.985 111 E CA 1.196 57.154 56.400 -0.736 0.000 0.801 111 E CB -0.085 29.183 29.700 -0.720 0.000 0.750 111 E HN 0.598 nan 8.360 nan 0.000 0.452 112 L N 0.662 121.795 121.223 -0.149 0.000 2.017 112 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 112 L C 2.600 179.520 176.870 0.083 0.000 1.073 112 L CA 0.853 55.715 54.840 0.038 0.000 0.745 112 L CB -0.451 41.640 42.059 0.054 0.000 0.894 112 L HN 0.241 nan 8.230 nan 0.000 0.432 113 L N -0.290 120.946 121.223 0.022 0.000 1.944 113 L HA -0.277 4.063 4.340 -0.000 0.000 0.218 113 L C 2.924 179.828 176.870 0.056 0.000 1.075 113 L CA 1.508 56.423 54.840 0.124 0.000 0.767 113 L CB -0.965 41.200 42.059 0.177 0.000 0.890 113 L HN 0.264 nan 8.230 nan 0.000 0.434 114 A N -0.137 122.610 122.820 -0.121 0.000 1.940 114 A HA -0.376 3.944 4.320 -0.000 0.000 0.221 114 A C 1.939 179.404 177.584 -0.197 0.000 1.190 114 A CA 2.601 54.373 52.037 -0.441 0.000 0.647 114 A CB -0.967 17.388 19.000 -1.074 0.000 0.821 114 A HN 0.568 nan 8.150 nan 0.000 0.457 115 D N -1.125 119.190 120.400 -0.141 0.000 2.178 115 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 115 D C 1.756 177.986 176.300 -0.116 0.000 0.974 115 D CA 1.319 55.263 54.000 -0.094 0.000 0.841 115 D CB 0.029 40.803 40.800 -0.042 0.000 0.953 115 D HN 0.231 nan 8.370 nan 0.000 0.478 116 V N 0.201 120.048 119.914 -0.112 0.000 2.302 116 V HA -0.153 3.967 4.120 -0.000 0.000 0.243 116 V C 2.704 178.625 176.094 -0.288 0.000 1.036 116 V CA 1.436 63.590 62.300 -0.243 0.000 1.020 116 V CB -0.675 31.013 31.823 -0.225 0.000 0.657 116 V HN 0.287 nan 8.190 nan 0.000 0.453 117 V N -1.155 118.615 119.914 -0.239 0.000 2.427 117 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 117 V C 2.075 178.169 176.094 0.000 0.000 1.051 117 V CA 2.041 64.207 62.300 -0.223 0.000 1.048 117 V CB -0.835 30.893 31.823 -0.158 0.000 0.666 117 V HN 0.555 nan 8.190 nan 0.000 0.456 118 Q N 0.388 120.189 119.800 0.002 0.000 2.165 118 Q HA 0.130 4.470 4.340 -0.000 0.000 0.197 118 Q C 1.113 177.108 176.000 -0.008 0.000 0.952 118 Q CA 1.107 56.926 55.803 0.027 0.000 0.848 118 Q CB 0.058 28.803 28.738 0.013 0.000 0.931 118 Q HN 0.637 nan 8.270 nan 0.000 0.470 119 N N 0.215 118.882 118.700 -0.054 0.000 2.389 119 N HA 0.093 4.833 4.740 -0.000 0.000 0.260 119 N C -0.824 174.625 175.510 -0.101 0.000 1.191 119 N CA -0.075 52.935 53.050 -0.066 0.000 0.885 119 N CB 0.578 39.024 38.487 -0.067 0.000 1.162 119 N HN 0.143 nan 8.380 nan 0.000 0.512 120 C N 1.243 120.477 119.300 -0.109 0.000 2.523 120 C HA 0.114 4.574 4.460 -0.000 0.000 0.406 120 C C 2.188 177.112 174.990 -0.110 0.000 1.449 120 C CA -0.136 58.794 59.018 -0.146 0.000 1.588 120 C CB -0.655 27.009 27.740 -0.127 0.000 2.514 120 C HN 0.617 nan 8.230 nan 0.000 0.606 121 A N 5.334 128.079 122.820 -0.124 0.000 1.883 121 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 121 A C 1.489 179.032 177.584 -0.068 0.000 1.186 121 A CA 1.653 53.639 52.037 -0.086 0.000 0.624 121 A CB -0.657 18.293 19.000 -0.083 0.000 0.822 121 A HN 1.373 nan 8.150 nan 0.000 0.444 122 L N -1.077 120.102 121.223 -0.073 0.000 3.597 122 L HA -0.181 4.159 4.340 -0.000 0.000 0.440 122 L C -0.018 176.821 176.870 -0.050 0.000 1.277 122 L CA 0.111 54.912 54.840 -0.064 0.000 0.852 122 L CB -1.943 40.073 42.059 -0.072 0.000 1.708 122 L HN 0.583 nan 8.230 nan 0.000 0.885 123 E N 0.798 120.976 120.200 -0.037 0.000 2.406 123 E HA -0.019 4.331 4.350 -0.000 0.000 0.258 123 E C 1.123 177.711 176.600 -0.020 0.000 1.043 123 E CA 0.336 56.721 56.400 -0.024 0.000 0.929 123 E CB 0.997 30.689 29.700 -0.014 0.000 0.969 123 E HN 0.269 nan 8.360 nan 0.000 0.462 124 E N 2.595 122.782 120.200 -0.023 0.000 2.233 124 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 124 E C 1.394 177.991 176.600 -0.005 0.000 1.004 124 E CA 1.900 58.288 56.400 -0.021 0.000 0.819 124 E CB -0.035 29.653 29.700 -0.020 0.000 0.738 124 E HN 0.566 nan 8.360 nan 0.000 0.478 125 S N -1.039 114.662 115.700 0.001 0.000 2.425 125 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 125 S C 2.041 176.654 174.600 0.021 0.000 1.024 125 S CA 0.747 58.953 58.200 0.011 0.000 0.951 125 S CB -0.181 63.024 63.200 0.009 0.000 0.796 125 S HN 0.199 nan 8.310 nan 0.000 0.498 126 Q N 1.587 121.400 119.800 0.022 0.000 2.079 126 Q HA 0.159 4.499 4.340 -0.000 0.000 0.200 126 Q C 1.905 177.947 176.000 0.070 0.000 0.974 126 Q CA 1.593 57.418 55.803 0.038 0.000 0.840 126 Q CB -0.667 28.088 28.738 0.029 0.000 0.898 126 Q HN 0.683 nan 8.270 nan 0.000 0.430 127 I N 0.863 121.475 120.570 0.071 0.000 2.315 127 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 127 I C 1.511 177.730 176.117 0.170 0.000 1.125 127 I CA 1.097 62.479 61.300 0.136 0.000 1.392 127 I CB -0.222 37.775 38.000 -0.004 0.000 1.065 127 I HN 0.212 nan 8.210 nan 0.000 0.424 128 E N 0.436 120.689 120.200 0.088 0.000 2.482 128 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 128 E C 1.769 178.401 176.600 0.053 0.000 1.047 128 E CA 0.555 56.998 56.400 0.073 0.000 0.869 128 E CB 0.016 29.741 29.700 0.042 0.000 0.836 128 E HN 0.506 nan 8.360 nan 0.000 0.520 129 K N 0.634 121.066 120.400 0.053 0.000 2.172 129 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 129 K C 1.503 178.101 176.600 -0.002 0.000 1.040 129 K CA 0.294 56.596 56.287 0.025 0.000 0.974 129 K CB 0.383 32.901 32.500 0.029 0.000 0.857 129 K HN -0.182 nan 8.250 nan 0.000 0.464 130 E N 1.054 121.260 120.200 0.010 0.000 2.333 130 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 130 E C 1.858 178.248 176.600 -0.349 0.000 1.007 130 E CA 0.776 57.112 56.400 -0.106 0.000 0.845 130 E CB -0.054 29.629 29.700 -0.029 0.000 0.766 130 E HN 0.327 nan 8.360 nan 0.000 0.507 131 R N 0.543 120.939 120.500 -0.172 0.000 2.073 131 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 131 R C 2.314 178.509 176.300 -0.176 0.000 1.120 131 R CA 1.575 57.558 56.100 -0.195 0.000 0.967 131 R CB -0.466 29.893 30.300 0.099 0.000 0.862 131 R HN 0.163 nan 8.270 nan 0.000 0.436 132 G N 0.096 108.838 108.800 -0.096 0.000 2.403 132 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 132 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 132 G C 1.385 176.231 174.900 -0.090 0.000 1.154 132 G CA 0.640 45.696 45.100 -0.074 0.000 0.784 132 G HN 0.204 nan 8.290 nan 0.000 0.538 133 V N 1.159 121.011 119.914 -0.104 0.000 2.270 133 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 133 V C 2.784 178.805 176.094 -0.121 0.000 1.043 133 V CA 1.431 63.684 62.300 -0.077 0.000 1.014 133 V CB -0.361 31.445 31.823 -0.029 0.000 0.645 133 V HN 0.374 nan 8.190 nan 0.000 0.447 134 I N -0.400 119.985 120.570 -0.308 0.000 2.163 134 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 134 I C 2.353 178.374 176.117 -0.161 0.000 1.085 134 I CA 1.704 62.790 61.300 -0.356 0.000 1.347 134 I CB -0.372 37.214 38.000 -0.690 0.000 1.044 134 I HN 0.275 nan 8.210 nan 0.000 0.408 135 L N 0.107 121.232 121.223 -0.163 0.000 2.263 135 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 135 L C 2.647 179.482 176.870 -0.057 0.000 1.111 135 L CA 1.147 55.929 54.840 -0.096 0.000 0.773 135 L CB -0.532 41.474 42.059 -0.088 0.000 0.906 135 L HN 0.426 nan 8.230 nan 0.000 0.439 136 Q N -0.160 119.611 119.800 -0.048 0.000 2.089 136 Q HA -0.111 4.229 4.340 -0.000 0.000 0.195 136 Q C 1.985 177.981 176.000 -0.007 0.000 0.963 136 Q CA 1.023 56.812 55.803 -0.023 0.000 0.834 136 Q CB -0.110 28.619 28.738 -0.016 0.000 0.906 136 Q HN 0.562 nan 8.270 nan 0.000 0.452 137 E N 0.680 120.887 120.200 0.011 0.000 2.267 137 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 137 E C 2.064 178.678 176.600 0.023 0.000 0.998 137 E CA 0.526 56.953 56.400 0.045 0.000 0.830 137 E CB -0.047 29.728 29.700 0.125 0.000 0.751 137 E HN 0.269 nan 8.360 nan 0.000 0.491 138 L N 0.683 121.905 121.223 -0.001 0.000 2.044 138 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 138 L C 2.343 179.194 176.870 -0.031 0.000 1.075 138 L CA 1.210 56.034 54.840 -0.027 0.000 0.747 138 L CB -0.272 41.763 42.059 -0.041 0.000 0.903 138 L HN 0.047 nan 8.230 nan 0.000 0.435 139 K N -0.076 120.310 120.400 -0.024 0.000 2.147 139 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 139 K C 1.894 178.482 176.600 -0.019 0.000 1.049 139 K CA 1.164 57.438 56.287 -0.022 0.000 0.936 139 K CB 0.039 32.529 32.500 -0.017 0.000 0.722 139 K HN 0.389 nan 8.250 nan 0.000 0.446 140 E N 0.761 120.953 120.200 -0.014 0.000 2.001 140 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 140 E C 1.976 178.563 176.600 -0.022 0.000 0.994 140 E CA 1.238 57.632 56.400 -0.011 0.000 0.815 140 E CB -0.130 29.570 29.700 -0.000 0.000 0.770 140 E HN 0.195 nan 8.360 nan 0.000 0.453 141 M N 1.194 120.779 119.600 -0.024 0.000 2.327 141 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 141 M C 1.616 177.875 176.300 -0.068 0.000 1.079 141 M CA 1.121 56.393 55.300 -0.045 0.000 1.056 141 M CB -0.353 32.215 32.600 -0.054 0.000 1.387 141 M HN 0.030 nan 8.290 nan 0.000 0.423 142 D N 0.563 120.926 120.400 -0.061 0.000 2.264 142 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 142 D C 1.173 177.434 176.300 -0.066 0.000 0.966 142 D CA 0.872 54.828 54.000 -0.072 0.000 0.864 142 D CB -0.019 40.750 40.800 -0.051 0.000 0.933 142 D HN 0.264 nan 8.370 nan 0.000 0.499 143 N N 0.449 119.120 118.700 -0.048 0.000 2.276 143 N HA -0.020 4.720 4.740 -0.000 0.000 0.212 143 N C -0.587 174.895 175.510 -0.046 0.000 1.127 143 N CA 0.130 53.157 53.050 -0.039 0.000 0.834 143 N CB 0.507 38.983 38.487 -0.020 0.000 1.014 143 N HN 0.144 nan 8.380 nan 0.000 0.491 144 D N 1.094 121.454 120.400 -0.067 0.000 2.485 144 D HA 0.143 4.783 4.640 -0.000 0.000 0.256 144 D C 1.476 177.698 176.300 -0.130 0.000 1.141 144 D CA -0.398 53.560 54.000 -0.069 0.000 0.942 144 D CB 0.415 41.183 40.800 -0.054 0.000 1.003 144 D HN -0.238 nan 8.370 nan 0.000 0.507 145 M N 1.086 120.568 119.600 -0.196 0.000 2.116 145 M HA -0.192 4.288 4.480 -0.000 0.000 0.255 145 M C 1.694 177.734 176.300 -0.434 0.000 1.075 145 M CA 1.518 56.570 55.300 -0.413 0.000 1.087 145 M CB -1.605 30.530 32.600 -0.775 0.000 1.340 145 M HN 0.310 nan 8.290 nan 0.000 0.402 146 T N 0.798 115.198 114.554 -0.256 0.000 2.759 146 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 146 T C 1.743 176.453 174.700 0.018 0.000 1.042 146 T CA 1.488 63.593 62.100 0.008 0.000 1.140 146 T CB -0.247 68.689 68.868 0.113 0.000 0.864 146 T HN 0.370 nan 8.240 nan 0.000 0.455 147 N N 0.525 119.189 118.700 -0.059 0.000 2.336 147 N HA 0.047 4.787 4.740 -0.000 0.000 0.177 147 N C 2.012 177.459 175.510 -0.104 0.000 1.018 147 N CA 0.498 53.512 53.050 -0.061 0.000 0.878 147 N CB -0.314 38.109 38.487 -0.106 0.000 0.997 147 N HN 0.192 nan 8.380 nan 0.000 0.433 148 V N 1.411 121.210 119.914 -0.191 0.000 2.469 148 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 148 V C 2.185 178.050 176.094 -0.382 0.000 1.064 148 V CA 1.701 63.781 62.300 -0.368 0.000 1.066 148 V CB -0.853 30.756 31.823 -0.356 0.000 0.667 148 V HN 0.335 nan 8.190 nan 0.000 0.461 149 T N -0.345 114.133 114.554 -0.128 0.000 2.732 149 T HA -0.096 4.254 4.350 -0.000 0.000 0.261 149 T C 1.654 176.369 174.700 0.024 0.000 1.040 149 T CA 1.510 63.616 62.100 0.010 0.000 1.145 149 T CB -0.351 68.556 68.868 0.066 0.000 0.866 149 T HN 0.365 nan 8.240 nan 0.000 0.427 150 F N 1.799 121.711 119.950 -0.064 0.000 2.216 150 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 150 F C 2.306 178.181 175.800 0.125 0.000 1.085 150 F CA 0.808 58.809 58.000 0.002 0.000 1.326 150 F CB -0.325 38.619 39.000 -0.094 0.000 1.027 150 F HN 0.110 nan 8.300 nan 0.000 0.497 151 D N -0.871 119.624 120.400 0.158 0.000 2.084 151 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 151 D C 2.306 178.737 176.300 0.218 0.000 0.985 151 D CA 1.429 55.483 54.000 0.090 0.000 0.826 151 D CB -0.704 40.039 40.800 -0.095 0.000 0.978 151 D HN 0.340 nan 8.370 nan 0.000 0.456 152 Y N 0.335 120.681 120.300 0.077 0.000 2.207 152 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 152 Y C 2.430 178.355 175.900 0.041 0.000 1.156 152 Y CA -0.124 58.002 58.100 0.043 0.000 1.182 152 Y CB -0.037 38.428 38.460 0.008 0.000 0.979 152 Y HN -0.024 nan 8.280 nan 0.000 0.521 153 L N -0.101 121.242 121.223 0.201 0.000 2.042 153 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 153 L C 1.921 178.839 176.870 0.079 0.000 1.076 153 L CA 2.013 56.889 54.840 0.061 0.000 0.749 153 L CB -0.739 41.276 42.059 -0.073 0.000 0.893 153 L HN 0.135 nan 8.230 nan 0.000 0.432 154 H N -0.448 118.715 119.070 0.156 0.000 2.326 154 H HA 0.076 4.632 4.556 -0.000 0.000 0.301 154 H C 2.183 177.633 175.328 0.203 0.000 1.081 154 H CA 1.459 57.666 56.048 0.264 0.000 1.334 154 H CB -0.555 29.402 29.762 0.325 0.000 1.385 154 H HN 0.467 nan 8.280 nan 0.000 0.504 155 A N -0.720 122.284 122.820 0.306 0.000 2.204 155 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 155 A C 2.202 179.847 177.584 0.102 0.000 1.165 155 A CA 2.355 54.515 52.037 0.204 0.000 0.671 155 A CB -0.588 18.550 19.000 0.230 0.000 0.792 155 A HN 0.519 nan 8.150 nan 0.000 0.473 156 T N -3.269 111.310 114.554 0.041 0.000 3.115 156 T HA 0.378 4.728 4.350 -0.000 0.000 0.256 156 T C 1.921 176.496 174.700 -0.208 0.000 0.970 156 T CA 1.106 63.160 62.100 -0.076 0.000 1.010 156 T CB -0.455 68.351 68.868 -0.104 0.000 1.151 156 T HN 0.529 nan 8.240 nan 0.000 0.479 157 A N 0.320 122.966 122.820 -0.289 0.000 1.986 157 A HA 0.101 4.421 4.320 -0.000 0.000 0.220 157 A C 1.223 178.342 177.584 -0.775 0.000 1.171 157 A CA 1.425 53.061 52.037 -0.668 0.000 0.640 157 A CB -0.729 17.932 19.000 -0.565 0.000 0.811 157 A HN 0.634 nan 8.150 nan 0.000 0.451 158 F N -0.058 119.878 119.950 -0.023 0.000 2.764 158 F HA 0.170 4.697 4.527 -0.000 0.000 0.310 158 F C 0.652 176.460 175.800 0.014 0.000 1.124 158 F CA -0.631 57.394 58.000 0.041 0.000 1.252 158 F CB 0.095 39.175 39.000 0.133 0.000 1.010 158 F HN 0.315 nan 8.300 nan 0.000 0.518 159 Q N 0.399 120.246 119.800 0.079 0.000 2.342 159 Q HA 0.155 4.495 4.340 -0.000 0.000 0.330 159 Q C 1.183 177.218 176.000 0.058 0.000 1.117 159 Q CA 0.913 56.745 55.803 0.048 0.000 1.010 159 Q CB 0.270 28.990 28.738 -0.030 0.000 1.204 159 Q HN 0.524 nan 8.270 nan 0.000 0.400 160 G N 1.402 110.234 108.800 0.053 0.000 2.155 160 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 160 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 160 G C 0.198 175.130 174.900 0.054 0.000 0.983 160 G CA 0.674 45.799 45.100 0.042 0.000 0.676 160 G HN 1.303 nan 8.290 nan 0.000 0.528 161 T N -4.834 109.765 114.554 0.076 0.000 2.693 161 T HA 0.844 5.194 4.350 -0.000 0.000 0.278 161 T C 1.521 176.241 174.700 0.033 0.000 0.994 161 T CA 0.666 62.799 62.100 0.056 0.000 1.033 161 T CB 1.247 70.159 68.868 0.073 0.000 1.342 161 T HN 1.314 nan 8.240 nan 0.000 0.538 162 A N 0.002 122.811 122.820 -0.018 0.000 1.873 162 A HA 0.211 4.531 4.320 -0.000 0.000 0.215 162 A C 2.308 179.851 177.584 -0.068 0.000 1.186 162 A CA 1.088 53.093 52.037 -0.052 0.000 0.616 162 A CB -1.308 17.628 19.000 -0.107 0.000 0.823 162 A HN 0.759 nan 8.150 nan 0.000 0.442 163 L N -0.441 120.703 121.223 -0.132 0.000 2.549 163 L HA -0.158 4.182 4.340 -0.000 0.000 0.230 163 L C 2.683 179.633 176.870 0.132 0.000 1.162 163 L CA 0.541 55.291 54.840 -0.149 0.000 0.834 163 L CB -0.332 41.392 42.059 -0.558 0.000 0.947 163 L HN 0.477 nan 8.230 nan 0.000 0.452 164 A N -0.295 122.620 122.820 0.159 0.000 2.167 164 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 164 A C 1.182 178.849 177.584 0.139 0.000 1.151 164 A CA 0.298 52.464 52.037 0.215 0.000 0.735 164 A CB -0.174 18.926 19.000 0.166 0.000 0.802 164 A HN 0.280 nan 8.150 nan 0.000 0.467 165 R N 0.758 121.299 120.500 0.069 0.000 2.500 165 R HA 0.375 4.715 4.340 -0.000 0.000 0.275 165 R C 0.055 176.349 176.300 -0.009 0.000 1.051 165 R CA 0.213 56.332 56.100 0.031 0.000 1.088 165 R CB 0.555 30.864 30.300 0.015 0.000 1.063 165 R HN 0.384 nan 8.270 nan 0.000 0.511 166 T N -1.830 112.708 114.554 -0.028 0.000 2.899 166 T HA 0.081 4.431 4.350 -0.000 0.000 0.295 166 T C 1.477 176.109 174.700 -0.113 0.000 1.033 166 T CA -0.913 61.136 62.100 -0.085 0.000 1.084 166 T CB 1.122 69.933 68.868 -0.096 0.000 0.979 166 T HN 0.236 nan 8.240 nan 0.000 0.532 167 V N 1.532 121.346 119.914 -0.165 0.000 2.515 167 V HA -0.069 4.051 4.120 -0.000 0.000 0.250 167 V C 2.349 178.261 176.094 -0.303 0.000 1.058 167 V CA 1.621 63.815 62.300 -0.178 0.000 1.064 167 V CB -0.931 30.789 31.823 -0.172 0.000 0.675 167 V HN 0.852 nan 8.190 nan 0.000 0.461 168 E N 0.268 120.192 120.200 -0.460 0.000 2.482 168 E HA 0.299 4.649 4.350 -0.000 0.000 0.196 168 E C 1.198 177.688 176.600 -0.184 0.000 1.047 168 E CA 0.652 56.695 56.400 -0.594 0.000 0.869 168 E CB -0.296 29.060 29.700 -0.574 0.000 0.836 168 E HN 0.612 nan 8.360 nan 0.000 0.520 169 G N -0.277 108.455 108.800 -0.113 0.000 2.693 169 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 169 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 169 G C 0.175 175.057 174.900 -0.029 0.000 1.354 169 G CA -0.315 44.766 45.100 -0.032 0.000 0.873 169 G HN 0.160 nan 8.290 nan 0.000 0.562 170 T N -0.824 113.731 114.554 0.001 0.000 2.849 170 T HA 0.585 4.935 4.350 -0.000 0.000 0.276 170 T C 1.774 176.469 174.700 -0.009 0.000 0.971 170 T CA 0.500 62.601 62.100 0.001 0.000 0.949 170 T CB 1.306 70.187 68.868 0.021 0.000 1.093 170 T HN 0.729 nan 8.240 nan 0.000 0.545 171 T N 0.932 115.478 114.554 -0.013 0.000 2.809 171 T HA -0.059 4.291 4.350 -0.000 0.000 0.260 171 T C 2.003 176.670 174.700 -0.054 0.000 1.039 171 T CA 0.818 62.897 62.100 -0.035 0.000 1.141 171 T CB -0.151 68.700 68.868 -0.029 0.000 0.869 171 T HN 0.448 nan 8.240 nan 0.000 0.437 172 E N 1.724 121.912 120.200 -0.020 0.000 2.023 172 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 172 E C 2.204 178.798 176.600 -0.009 0.000 1.003 172 E CA 1.171 57.564 56.400 -0.011 0.000 0.809 172 E CB -0.722 29.041 29.700 0.105 0.000 0.755 172 E HN 0.343 nan 8.360 nan 0.000 0.449 173 N N 0.715 119.445 118.700 0.049 0.000 2.091 173 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 173 N C 1.968 177.526 175.510 0.079 0.000 1.021 173 N CA 1.057 54.153 53.050 0.077 0.000 0.862 173 N CB -0.363 38.169 38.487 0.074 0.000 1.018 173 N HN 0.175 nan 8.380 nan 0.000 0.429 174 I N 0.412 121.010 120.570 0.048 0.000 2.439 174 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 174 I C 1.718 177.865 176.117 0.050 0.000 1.139 174 I CA 0.949 62.307 61.300 0.096 0.000 1.438 174 I CB 0.008 37.992 38.000 -0.026 0.000 1.085 174 I HN 0.103 nan 8.210 nan 0.000 0.427 175 K N -0.423 119.881 120.400 -0.159 0.000 2.365 175 K HA -0.089 4.231 4.320 -0.000 0.000 0.199 175 K C 1.282 177.646 176.600 -0.394 0.000 1.045 175 K CA 0.854 56.940 56.287 -0.334 0.000 0.962 175 K CB 0.070 32.233 32.500 -0.562 0.000 0.759 175 K HN 0.430 nan 8.250 nan 0.000 0.469 176 H N -0.933 118.177 119.070 0.067 0.000 3.241 176 H HA 0.182 4.738 4.556 0.000 0.000 0.260 176 H C 0.319 175.650 175.328 0.006 0.000 1.084 176 H CA -0.372 55.696 56.048 0.033 0.000 1.203 176 H CB 0.216 29.991 29.762 0.021 0.000 1.524 176 H HN -0.008 nan 8.280 nan 0.000 0.521 177 L N 2.416 123.695 121.223 0.094 0.000 2.573 177 L HA -0.065 4.275 4.340 -0.000 0.000 0.290 177 L C 0.340 177.125 176.870 -0.141 0.000 1.247 177 L CA 0.949 55.769 54.840 -0.033 0.000 0.876 177 L CB 0.386 42.394 42.059 -0.084 0.000 1.123 177 L HN 0.105 nan 8.230 nan 0.000 0.505 178 T N 3.029 117.496 114.554 -0.145 0.000 2.950 178 T HA 0.230 4.580 4.350 -0.000 0.000 0.288 178 T C 0.986 175.569 174.700 -0.194 0.000 1.035 178 T CA -0.777 61.236 62.100 -0.146 0.000 1.028 178 T CB 2.022 70.846 68.868 -0.072 0.000 1.109 178 T HN 0.538 nan 8.240 nan 0.000 0.514 179 R N 0.834 121.238 120.500 -0.160 0.000 2.117 179 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 179 R C 2.155 178.387 176.300 -0.113 0.000 1.143 179 R CA 1.844 57.857 56.100 -0.145 0.000 0.968 179 R CB -0.827 29.415 30.300 -0.096 0.000 0.863 179 R HN 0.746 nan 8.270 nan 0.000 0.444 180 A N 1.171 123.939 122.820 -0.087 0.000 1.845 180 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 180 A C 1.718 179.265 177.584 -0.061 0.000 1.195 180 A CA 2.018 54.017 52.037 -0.063 0.000 0.616 180 A CB -0.696 18.275 19.000 -0.047 0.000 0.832 180 A HN 0.411 nan 8.150 nan 0.000 0.443 181 D N 0.269 120.630 120.400 -0.066 0.000 2.104 181 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 181 D C 1.867 178.144 176.300 -0.038 0.000 0.994 181 D CA 1.416 55.391 54.000 -0.041 0.000 0.830 181 D CB -0.338 40.435 40.800 -0.045 0.000 0.959 181 D HN 0.433 nan 8.370 nan 0.000 0.452 182 L N 0.625 121.776 121.223 -0.120 0.000 1.989 182 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 182 L C 2.579 179.417 176.870 -0.053 0.000 1.071 182 L CA 1.240 56.001 54.840 -0.131 0.000 0.749 182 L CB -0.700 41.217 42.059 -0.237 0.000 0.890 182 L HN 0.059 nan 8.230 nan 0.000 0.431 183 A N -0.346 122.433 122.820 -0.067 0.000 1.849 183 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 183 A C 2.552 180.112 177.584 -0.040 0.000 1.202 183 A CA 2.532 54.539 52.037 -0.050 0.000 0.629 183 A CB -1.128 17.840 19.000 -0.053 0.000 0.834 183 A HN 0.405 nan 8.150 nan 0.000 0.447 184 S N -1.870 113.809 115.700 -0.035 0.000 2.369 184 S HA -0.295 4.175 4.470 -0.000 0.000 0.225 184 S C 1.857 176.418 174.600 -0.065 0.000 1.043 184 S CA 2.111 60.282 58.200 -0.048 0.000 1.074 184 S CB -0.714 62.467 63.200 -0.032 0.000 0.962 184 S HN 0.661 nan 8.310 nan 0.000 0.433 185 Y N 1.876 122.097 120.300 -0.133 0.000 2.069 185 Y HA -0.236 4.314 4.550 -0.000 0.000 0.278 185 Y C 2.031 177.759 175.900 -0.287 0.000 1.175 185 Y CA 2.361 60.388 58.100 -0.123 0.000 1.134 185 Y CB -0.482 37.930 38.460 -0.080 0.000 0.965 185 Y HN 0.359 nan 8.280 nan 0.000 0.498 186 I N 0.060 120.574 120.570 -0.093 0.000 2.208 186 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 186 I C 1.878 177.860 176.117 -0.226 0.000 1.097 186 I CA 1.768 62.867 61.300 -0.336 0.000 1.363 186 I CB -0.553 37.395 38.000 -0.086 0.000 1.051 186 I HN 0.321 nan 8.210 nan 0.000 0.413 187 D N 0.334 120.648 120.400 -0.145 0.000 2.224 187 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 187 D C 2.144 178.336 176.300 -0.180 0.000 0.965 187 D CA 1.446 55.381 54.000 -0.108 0.000 0.852 187 D CB -0.010 40.743 40.800 -0.079 0.000 0.947 187 D HN 0.369 nan 8.370 nan 0.000 0.494 188 T N -0.135 114.230 114.554 -0.314 0.000 2.894 188 T HA -0.050 4.300 4.350 -0.000 0.000 0.258 188 T C 1.618 175.946 174.700 -0.620 0.000 1.043 188 T CA 0.816 62.627 62.100 -0.482 0.000 1.141 188 T CB 0.126 68.594 68.868 -0.668 0.000 0.873 188 T HN 0.257 nan 8.240 nan 0.000 0.449 189 H N -0.408 118.413 119.070 -0.414 0.000 2.460 189 H HA 0.284 4.840 4.556 -0.000 0.000 0.297 189 H C 0.339 175.605 175.328 -0.104 0.000 1.023 189 H CA -0.115 55.692 56.048 -0.401 0.000 1.321 189 H CB -0.210 29.098 29.762 -0.757 0.000 1.455 189 H HN 0.352 nan 8.280 nan 0.000 0.539 190 F N 2.997 122.937 119.950 -0.016 0.000 2.613 190 F HA 0.154 4.681 4.527 -0.000 0.000 0.341 190 F C 0.251 176.047 175.800 -0.007 0.000 1.288 190 F CA 0.029 58.036 58.000 0.012 0.000 1.103 190 F CB -0.100 38.926 39.000 0.044 0.000 1.423 190 F HN -0.222 nan 8.300 nan 0.000 0.651 191 K N 1.326 121.821 120.400 0.158 0.000 2.513 191 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 191 K C 0.483 177.106 176.600 0.037 0.000 0.939 191 K CA -0.630 55.699 56.287 0.071 0.000 0.793 191 K CB 2.037 34.547 32.500 0.018 0.000 1.241 191 K HN 0.387 nan 8.250 nan 0.000 0.431 192 A N 4.638 127.472 122.820 0.023 0.000 1.935 192 A HA -0.216 4.104 4.320 -0.000 0.000 0.224 192 A C -0.443 177.128 177.584 -0.020 0.000 1.324 192 A CA 2.213 54.242 52.037 -0.014 0.000 0.686 192 A CB -1.537 17.460 19.000 -0.005 0.000 0.837 192 A HN 0.666 nan 8.150 nan 0.000 0.481 193 P HA -0.158 nan 4.420 nan 0.000 0.217 193 P C 0.966 178.270 177.300 0.006 0.000 1.150 193 P CA 1.434 64.534 63.100 -0.001 0.000 0.832 193 P CB -0.221 31.480 31.700 0.001 0.000 0.787 194 R N -1.339 119.167 120.500 0.010 0.000 2.335 194 R HA 0.305 4.645 4.340 -0.000 0.000 0.223 194 R C 0.996 177.308 176.300 0.021 0.000 0.940 194 R CA 0.102 56.212 56.100 0.017 0.000 1.086 194 R CB -0.258 30.046 30.300 0.006 0.000 1.073 194 R HN 0.304 nan 8.270 nan 0.000 0.504 195 M N -0.152 119.450 119.600 0.002 0.000 2.662 195 M HA 0.443 4.923 4.480 -0.000 0.000 0.310 195 M C -1.015 175.271 176.300 -0.024 0.000 1.204 195 M CA -1.085 54.208 55.300 -0.012 0.000 0.891 195 M CB 2.852 35.413 32.600 -0.066 0.000 1.732 195 M HN -0.287 nan 8.290 nan 0.000 0.467 196 V N 2.286 122.207 119.914 0.011 0.000 2.668 196 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 196 V C -1.317 174.812 176.094 0.059 0.000 1.071 196 V CA -0.718 61.597 62.300 0.025 0.000 0.894 196 V CB 2.272 34.138 31.823 0.071 0.000 1.008 196 V HN 0.656 nan 8.190 nan 0.000 0.425 197 L N 4.888 126.102 121.223 -0.015 0.000 2.259 197 L HA 0.822 5.162 4.340 -0.000 0.000 0.288 197 L C 0.385 177.322 176.870 0.111 0.000 1.051 197 L CA 0.248 55.107 54.840 0.030 0.000 0.824 197 L CB 0.719 42.733 42.059 -0.076 0.000 1.206 197 L HN 0.816 nan 8.230 nan 0.000 0.429 198 A N 4.415 127.369 122.820 0.224 0.000 2.324 198 A HA 0.952 5.272 4.320 -0.000 0.000 0.330 198 A C -0.645 177.041 177.584 0.171 0.000 1.165 198 A CA -0.011 52.102 52.037 0.127 0.000 0.813 198 A CB 1.205 20.160 19.000 -0.074 0.000 1.197 198 A HN 0.945 nan 8.150 nan 0.000 0.484 199 A N 0.713 123.583 122.820 0.084 0.000 2.520 199 A HA 0.886 5.206 4.320 -0.000 0.000 0.298 199 A C -0.505 177.102 177.584 0.037 0.000 1.051 199 A CA 0.110 52.202 52.037 0.090 0.000 0.690 199 A CB 1.412 20.469 19.000 0.096 0.000 1.281 199 A HN 2.483 nan 8.150 nan 0.000 0.402 200 A N 0.706 123.548 122.820 0.037 0.000 2.486 200 A HA 1.015 5.335 4.320 -0.000 0.000 0.300 200 A C 0.256 177.850 177.584 0.017 0.000 1.048 200 A CA 0.295 52.336 52.037 0.007 0.000 0.696 200 A CB 1.158 20.146 19.000 -0.020 0.000 1.278 200 A HN 2.873 nan 8.150 nan 0.000 0.405 201 G N 0.118 108.922 108.800 0.007 0.000 2.225 201 G HA2 0.461 4.421 3.960 -0.000 0.000 0.203 201 G HA3 0.461 4.421 3.960 -0.000 0.000 0.203 201 G C 0.276 175.180 174.900 0.006 0.000 1.335 201 G CA 0.056 45.160 45.100 0.007 0.000 1.183 201 G HN 1.910 nan 8.290 nan 0.000 0.488 202 G N 0.491 109.295 108.800 0.007 0.000 3.058 202 G HA2 0.601 4.561 3.960 -0.000 0.000 0.316 202 G HA3 0.601 4.561 3.960 -0.000 0.000 0.316 202 G C -0.347 174.560 174.900 0.012 0.000 0.951 202 G CA -0.031 45.073 45.100 0.007 0.000 1.535 202 G HN 0.725 nan 8.290 nan 0.000 0.500 203 I N 0.394 120.976 120.570 0.021 0.000 2.656 203 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 203 I C -0.081 176.062 176.117 0.043 0.000 1.144 203 I CA -0.924 60.394 61.300 0.030 0.000 1.038 203 I CB 2.570 40.593 38.000 0.038 0.000 1.244 203 I HN 0.294 nan 8.210 nan 0.000 0.420 204 S N 3.297 119.022 115.700 0.041 0.000 2.474 204 S HA 0.090 4.560 4.470 -0.000 0.000 0.276 204 S C 1.117 175.765 174.600 0.080 0.000 1.227 204 S CA -0.001 58.231 58.200 0.055 0.000 1.050 204 S CB 0.155 63.375 63.200 0.033 0.000 0.939 204 S HN 0.701 nan 8.310 nan 0.000 0.490 205 H N 5.973 125.047 119.070 0.006 0.000 2.357 205 H HA -0.132 4.424 4.556 -0.000 0.000 0.296 205 H C 1.612 176.950 175.328 0.017 0.000 1.108 205 H CA 2.551 58.605 56.048 0.009 0.000 1.273 205 H CB 0.142 29.904 29.762 0.001 0.000 1.367 205 H HN 0.554 nan 8.280 nan 0.000 0.498 206 K N 0.915 121.287 120.400 -0.045 0.000 1.971 206 K HA -0.174 4.146 4.320 -0.000 0.000 0.221 206 K C 2.153 178.708 176.600 -0.075 0.000 1.050 206 K CA 1.814 58.047 56.287 -0.089 0.000 0.967 206 K CB -0.968 31.524 32.500 -0.013 0.000 0.733 206 K HN 0.546 nan 8.250 nan 0.000 0.445 207 E N 0.714 120.900 120.200 -0.023 0.000 2.208 207 E HA -0.233 4.117 4.350 -0.000 0.000 0.202 207 E C 1.948 178.546 176.600 -0.004 0.000 1.014 207 E CA 1.097 57.493 56.400 -0.006 0.000 0.819 207 E CB -0.231 29.474 29.700 0.008 0.000 0.735 207 E HN 0.115 nan 8.360 nan 0.000 0.469 208 L N 0.324 121.534 121.223 -0.022 0.000 1.973 208 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 208 L C 2.372 179.229 176.870 -0.023 0.000 1.073 208 L CA 1.476 56.313 54.840 -0.005 0.000 0.746 208 L CB -0.881 41.182 42.059 0.007 0.000 0.891 208 L HN 0.027 nan 8.230 nan 0.000 0.433 209 V N -0.002 119.826 119.914 -0.142 0.000 2.469 209 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 209 V C 2.208 178.281 176.094 -0.034 0.000 1.064 209 V CA 2.379 64.604 62.300 -0.124 0.000 1.066 209 V CB -0.600 31.061 31.823 -0.270 0.000 0.667 209 V HN 0.600 nan 8.190 nan 0.000 0.461 210 D N 0.615 120.994 120.400 -0.035 0.000 2.078 210 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 210 D C 2.219 178.541 176.300 0.036 0.000 0.990 210 D CA 1.935 55.933 54.000 -0.004 0.000 0.827 210 D CB -0.445 40.350 40.800 -0.008 0.000 0.975 210 D HN 0.563 nan 8.370 nan 0.000 0.451 211 A N 1.003 123.863 122.820 0.067 0.000 2.024 211 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 211 A C 2.238 179.962 177.584 0.234 0.000 1.164 211 A CA 2.131 54.258 52.037 0.150 0.000 0.643 211 A CB -0.482 18.601 19.000 0.137 0.000 0.806 211 A HN 0.264 nan 8.150 nan 0.000 0.451 212 A N -0.188 122.745 122.820 0.189 0.000 1.855 212 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 212 A C 2.198 179.932 177.584 0.250 0.000 1.191 212 A CA 1.500 53.716 52.037 0.299 0.000 0.613 212 A CB -0.491 18.631 19.000 0.204 0.000 0.829 212 A HN 0.491 nan 8.150 nan 0.000 0.442 213 R N -0.847 119.725 120.500 0.120 0.000 2.117 213 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 213 R C 2.517 178.826 176.300 0.015 0.000 1.143 213 R CA 1.916 58.056 56.100 0.065 0.000 0.968 213 R CB -0.270 30.043 30.300 0.021 0.000 0.863 213 R HN 0.763 nan 8.270 nan 0.000 0.444 214 Q N -1.003 118.771 119.800 -0.043 0.000 2.172 214 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 214 Q C 0.885 176.650 176.000 -0.391 0.000 0.964 214 Q CA 1.579 57.248 55.803 -0.223 0.000 0.855 214 Q CB 0.238 28.792 28.738 -0.306 0.000 0.918 214 Q HN 0.563 nan 8.270 nan 0.000 0.444 215 H N -2.713 116.302 119.070 -0.091 0.000 2.729 215 H HA 0.169 4.725 4.556 -0.000 0.000 0.263 215 H C -0.459 174.648 175.328 -0.369 0.000 0.961 215 H CA -0.036 55.862 56.048 -0.250 0.000 1.217 215 H CB 0.654 30.194 29.762 -0.370 0.000 1.447 215 H HN 0.025 nan 8.280 nan 0.000 0.496 216 F N 1.813 121.817 119.950 0.091 0.000 2.387 216 F HA 0.176 4.703 4.527 -0.000 0.000 0.332 216 F C 1.053 176.858 175.800 0.007 0.000 1.174 216 F CA -0.530 57.497 58.000 0.045 0.000 1.257 216 F CB 0.748 39.775 39.000 0.045 0.000 1.569 216 F HN 0.164 nan 8.300 nan 0.000 0.554 217 S N 0.371 116.127 115.700 0.093 0.000 2.384 217 S HA 0.096 4.566 4.470 -0.000 0.000 0.217 217 S C 1.633 176.241 174.600 0.014 0.000 1.041 217 S CA 0.311 58.531 58.200 0.034 0.000 0.948 217 S CB -0.874 62.317 63.200 -0.014 0.000 0.872 217 S HN 0.489 nan 8.310 nan 0.000 0.512 218 G N 2.957 111.760 108.800 0.006 0.000 2.888 218 G HA2 0.181 4.141 3.960 -0.000 0.000 0.311 218 G HA3 0.181 4.141 3.960 -0.000 0.000 0.311 218 G C -0.186 174.663 174.900 -0.085 0.000 0.310 218 G CA 0.060 45.139 45.100 -0.034 0.000 1.201 218 G HN 0.446 nan 8.290 nan 0.000 0.194 219 V N 3.144 122.951 119.914 -0.179 0.000 2.539 219 V HA 0.453 4.573 4.120 -0.000 0.000 0.292 219 V C 0.806 176.621 176.094 -0.466 0.000 1.045 219 V CA -0.408 61.740 62.300 -0.253 0.000 0.945 219 V CB 1.771 33.459 31.823 -0.224 0.000 0.993 219 V HN 0.965 nan 8.190 nan 0.000 0.464 220 S N 2.998 118.507 115.700 -0.318 0.000 2.565 220 S HA 0.489 4.959 4.470 -0.000 0.000 0.276 220 S C 0.247 174.661 174.600 -0.311 0.000 1.326 220 S CA -0.330 57.699 58.200 -0.285 0.000 1.045 220 S CB 0.714 63.852 63.200 -0.103 0.000 0.918 220 S HN 0.478 nan 8.310 nan 0.000 0.505 221 F N 0.814 120.781 119.950 0.029 0.000 2.387 221 F HA 0.120 4.647 4.527 0.000 0.000 0.278 221 F C 1.978 177.815 175.800 0.062 0.000 1.010 221 F CA 0.258 58.281 58.000 0.038 0.000 1.236 221 F CB -0.536 38.482 39.000 0.030 0.000 1.137 221 F HN 0.653 nan 8.300 nan 0.000 0.604 222 T N -1.579 113.145 114.554 0.283 0.000 2.788 222 T HA 0.046 4.396 4.350 -0.000 0.000 0.280 222 T C 0.732 175.566 174.700 0.224 0.000 0.984 222 T CA -0.246 62.005 62.100 0.253 0.000 0.972 222 T CB 0.477 69.468 68.868 0.205 0.000 1.039 222 T HN 0.441 nan 8.240 nan 0.000 0.530 223 Y N -0.172 120.160 120.300 0.053 0.000 2.286 223 Y HA 0.220 4.770 4.550 -0.000 0.000 0.293 223 Y C 2.449 178.369 175.900 0.032 0.000 1.124 223 Y CA 0.299 58.422 58.100 0.038 0.000 1.178 223 Y CB -0.444 38.036 38.460 0.033 0.000 1.010 223 Y HN 0.462 nan 8.280 nan 0.000 0.536 224 K N 0.983 120.877 120.400 -0.843 0.000 2.089 224 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 224 K C 1.833 178.283 176.600 -0.251 0.000 1.048 224 K CA 2.229 58.129 56.287 -0.645 0.000 0.926 224 K CB -0.234 31.942 32.500 -0.540 0.000 0.714 224 K HN 0.584 nan 8.250 nan 0.000 0.448 225 E N 0.715 120.831 120.200 -0.140 0.000 2.118 225 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 225 E C 0.933 177.501 176.600 -0.053 0.000 0.992 225 E CA 1.361 57.718 56.400 -0.073 0.000 0.804 225 E CB -0.128 29.549 29.700 -0.038 0.000 0.741 225 E HN 0.377 nan 8.360 nan 0.000 0.458 226 D N 0.091 120.471 120.400 -0.033 0.000 2.324 226 D HA 0.106 4.746 4.640 -0.000 0.000 0.235 226 D C -0.437 175.861 176.300 -0.004 0.000 1.095 226 D CA 0.112 54.108 54.000 -0.006 0.000 0.871 226 D CB 0.396 41.211 40.800 0.026 0.000 0.906 226 D HN 0.073 nan 8.370 nan 0.000 0.522 227 A N 0.679 123.478 122.820 -0.036 0.000 2.260 227 A HA 0.468 4.788 4.320 -0.000 0.000 0.314 227 A C -0.307 177.272 177.584 -0.009 0.000 1.257 227 A CA -0.673 51.350 52.037 -0.023 0.000 0.871 227 A CB 1.105 20.063 19.000 -0.069 0.000 1.166 227 A HN 0.117 nan 8.150 nan 0.000 0.522 228 V N 6.111 126.037 119.914 0.021 0.000 2.389 228 V HA 0.423 4.543 4.120 -0.000 0.000 0.264 228 V C -1.775 174.355 176.094 0.060 0.000 1.049 228 V CA -1.725 60.600 62.300 0.043 0.000 0.932 228 V CB 0.773 32.629 31.823 0.056 0.000 1.011 228 V HN 0.865 nan 8.190 nan 0.000 0.475 229 P HA 0.243 nan 4.420 nan 0.000 0.267 229 P C -0.349 177.017 177.300 0.110 0.000 1.205 229 P CA -0.023 63.129 63.100 0.086 0.000 0.765 229 P CB 0.810 32.572 31.700 0.104 0.000 0.828 230 I N 3.198 123.815 120.570 0.077 0.000 2.395 230 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 230 I C 0.939 177.082 176.117 0.044 0.000 1.023 230 I CA -0.799 60.540 61.300 0.066 0.000 1.350 230 I CB 0.701 38.733 38.000 0.054 0.000 1.409 230 I HN 0.214 nan 8.210 nan 0.000 0.507 231 L N 7.740 128.970 121.223 0.012 0.000 2.375 231 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 231 L C -1.782 175.067 176.870 -0.035 0.000 1.107 231 L CA -1.651 53.159 54.840 -0.051 0.000 0.806 231 L CB 0.668 42.622 42.059 -0.175 0.000 1.146 231 L HN 0.435 nan 8.230 nan 0.000 0.447 232 P HA 0.091 nan 4.420 nan 0.000 0.276 232 P C -0.799 176.484 177.300 -0.029 0.000 1.243 232 P CA -0.502 62.587 63.100 -0.018 0.000 0.768 232 P CB 0.719 32.411 31.700 -0.013 0.000 0.856 233 R N 2.952 123.451 120.500 -0.003 0.000 2.623 233 R HA 0.140 4.480 4.340 -0.000 0.000 0.271 233 R C -0.832 175.477 176.300 0.014 0.000 1.043 233 R CA -0.025 56.079 56.100 0.007 0.000 1.083 233 R CB 0.049 30.371 30.300 0.036 0.000 0.974 233 R HN 0.475 nan 8.270 nan 0.000 0.436 234 C N 4.572 123.878 119.300 0.010 0.000 2.330 234 C HA 0.367 4.827 4.460 -0.000 0.000 0.344 234 C C 0.333 175.443 174.990 0.201 0.000 1.273 234 C CA -0.588 58.460 59.018 0.050 0.000 1.879 234 C CB 0.546 28.219 27.740 -0.111 0.000 2.376 234 C HN 0.817 nan 8.230 nan 0.000 0.534 235 R N 3.017 123.650 120.500 0.223 0.000 2.234 235 R HA 0.322 4.662 4.340 -0.000 0.000 0.324 235 R C -0.799 175.705 176.300 0.341 0.000 1.054 235 R CA -0.324 55.925 56.100 0.248 0.000 0.912 235 R CB 0.427 30.811 30.300 0.140 0.000 1.030 235 R HN 0.691 nan 8.270 nan 0.000 0.455 236 F N 3.043 123.109 119.950 0.193 0.000 2.429 236 F HA 0.232 4.759 4.527 -0.000 0.000 0.348 236 F C -0.559 175.237 175.800 -0.007 0.000 1.109 236 F CA 0.600 58.632 58.000 0.054 0.000 1.232 236 F CB 1.349 40.363 39.000 0.024 0.000 1.157 236 F HN 0.401 nan 8.300 nan 0.000 0.564 237 T N 4.663 118.673 114.554 -0.905 0.000 2.881 237 T HA 0.428 4.778 4.350 -0.000 0.000 0.291 237 T C -0.075 174.169 174.700 -0.760 0.000 0.990 237 T CA -0.526 61.219 62.100 -0.592 0.000 0.976 237 T CB 1.218 69.882 68.868 -0.340 0.000 0.970 237 T HN 0.908 nan 8.240 nan 0.000 0.438 238 G N 2.653 111.234 108.800 -0.365 0.000 2.356 238 G HA2 0.500 4.460 3.960 -0.000 0.000 0.273 238 G HA3 0.500 4.460 3.960 -0.000 0.000 0.273 238 G C -0.021 174.697 174.900 -0.303 0.000 1.213 238 G CA -0.165 44.837 45.100 -0.164 0.000 0.955 238 G HN 0.931 nan 8.290 nan 0.000 0.454 239 S N 1.183 116.703 115.700 -0.300 0.000 2.656 239 S HA 0.679 5.149 4.470 -0.000 0.000 0.265 239 S C -0.950 173.531 174.600 -0.199 0.000 1.132 239 S CA -0.966 56.973 58.200 -0.434 0.000 0.819 239 S CB 1.768 64.762 63.200 -0.342 0.000 1.119 239 S HN 0.932 nan 8.310 nan 0.000 0.476 240 E N 0.049 120.137 120.200 -0.186 0.000 2.416 240 E HA 0.822 5.172 4.350 -0.000 0.000 0.273 240 E C -1.375 175.167 176.600 -0.096 0.000 0.935 240 E CA -1.223 55.147 56.400 -0.049 0.000 0.784 240 E CB 2.251 32.004 29.700 0.089 0.000 1.301 240 E HN 0.829 nan 8.360 nan 0.000 0.454 241 I N 0.393 120.908 120.570 -0.091 0.000 2.610 241 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 241 I C -1.661 174.376 176.117 -0.134 0.000 1.163 241 I CA -0.736 60.475 61.300 -0.149 0.000 1.044 241 I CB 1.532 39.396 38.000 -0.226 0.000 1.251 241 I HN 0.574 nan 8.210 nan 0.000 0.424 242 R N 6.544 126.971 120.500 -0.122 0.000 2.371 242 R HA 0.606 4.946 4.340 -0.000 0.000 0.312 242 R C -0.714 175.532 176.300 -0.090 0.000 0.980 242 R CA -0.704 55.350 56.100 -0.076 0.000 0.867 242 R CB 1.906 32.188 30.300 -0.031 0.000 1.163 242 R HN 0.642 nan 8.270 nan 0.000 0.492 243 A N 4.088 126.862 122.820 -0.075 0.000 2.478 243 A HA 0.260 4.580 4.320 -0.000 0.000 0.327 243 A C 0.037 177.640 177.584 0.032 0.000 1.431 243 A CA -0.491 51.529 52.037 -0.029 0.000 1.014 243 A CB 0.139 19.170 19.000 0.053 0.000 1.143 243 A HN 0.695 nan 8.150 nan 0.000 0.532 244 R N 1.723 122.235 120.500 0.019 0.000 2.368 244 R HA 0.469 4.809 4.340 -0.000 0.000 0.302 244 R C -1.586 174.736 176.300 0.037 0.000 1.002 244 R CA -0.260 55.859 56.100 0.032 0.000 0.929 244 R CB 0.829 31.142 30.300 0.022 0.000 1.073 244 R HN 0.580 nan 8.270 nan 0.000 0.464 245 D N 2.465 122.892 120.400 0.045 0.000 2.318 245 D HA 0.113 4.753 4.640 -0.000 0.000 0.233 245 D C -0.610 175.716 176.300 0.044 0.000 1.348 245 D CA -0.403 53.622 54.000 0.042 0.000 0.983 245 D CB 1.147 41.975 40.800 0.046 0.000 1.416 245 D HN 0.497 nan 8.370 nan 0.000 0.558 246 D N 1.992 122.414 120.400 0.037 0.000 2.350 246 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 246 D C 1.725 178.046 176.300 0.036 0.000 0.968 246 D CA 0.604 54.627 54.000 0.037 0.000 0.894 246 D CB 0.280 41.099 40.800 0.031 0.000 0.909 246 D HN 0.500 nan 8.370 nan 0.000 0.520 247 A N 0.167 123.007 122.820 0.034 0.000 2.206 247 A HA 0.039 4.359 4.320 -0.000 0.000 0.211 247 A C 1.129 178.734 177.584 0.035 0.000 1.158 247 A CA 0.115 52.170 52.037 0.031 0.000 0.761 247 A CB -0.162 18.854 19.000 0.026 0.000 0.801 247 A HN 0.155 nan 8.150 nan 0.000 0.473 248 L N 0.681 121.930 121.223 0.043 0.000 2.326 248 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 248 L C -0.833 176.068 176.870 0.052 0.000 1.092 248 L CA -1.766 53.104 54.840 0.049 0.000 0.810 248 L CB 0.919 43.016 42.059 0.063 0.000 1.153 248 L HN 0.137 nan 8.230 nan 0.000 0.439 249 P HA -0.136 nan 4.420 nan 0.000 0.214 249 P C 0.259 177.585 177.300 0.043 0.000 1.163 249 P CA 1.472 64.595 63.100 0.038 0.000 0.889 249 P CB 0.124 31.837 31.700 0.023 0.000 0.790 250 V N -4.757 115.184 119.914 0.046 0.000 3.126 250 V HA 0.901 5.021 4.120 -0.000 0.000 0.314 250 V C -0.883 175.282 176.094 0.119 0.000 1.138 250 V CA -1.231 61.097 62.300 0.048 0.000 1.034 250 V CB 1.419 33.193 31.823 -0.081 0.000 1.075 250 V HN 0.214 nan 8.190 nan 0.000 0.442 251 A N 0.595 123.487 122.820 0.120 0.000 2.340 251 A HA 0.828 5.148 4.320 -0.000 0.000 0.331 251 A C -0.593 177.066 177.584 0.125 0.000 1.140 251 A CA -0.676 51.459 52.037 0.164 0.000 0.801 251 A CB 0.924 20.006 19.000 0.137 0.000 1.234 251 A HN 1.050 nan 8.150 nan 0.000 0.469 252 H N 0.316 119.412 119.070 0.043 0.000 2.495 252 H HA 0.605 5.161 4.556 -0.000 0.000 0.348 252 H C -1.286 173.962 175.328 -0.132 0.000 1.113 252 H CA -0.477 55.563 56.048 -0.013 0.000 1.195 252 H CB 2.004 31.852 29.762 0.145 0.000 1.521 252 H HN 0.391 nan 8.280 nan 0.000 0.509 253 V N 1.647 121.356 119.914 -0.341 0.000 2.841 253 V HA 0.620 4.740 4.120 -0.000 0.000 0.310 253 V C -0.701 175.131 176.094 -0.438 0.000 1.090 253 V CA -0.744 61.272 62.300 -0.474 0.000 0.930 253 V CB 1.896 33.202 31.823 -0.861 0.000 1.014 253 V HN 0.927 nan 8.190 nan 0.000 0.425 254 A N 4.217 126.888 122.820 -0.250 0.000 2.398 254 A HA 0.948 5.268 4.320 -0.000 0.000 0.301 254 A C -1.700 175.709 177.584 -0.292 0.000 1.041 254 A CA -0.455 51.449 52.037 -0.222 0.000 0.711 254 A CB 1.696 20.539 19.000 -0.262 0.000 1.240 254 A HN 0.899 nan 8.150 nan 0.000 0.420 255 L N 1.708 122.635 121.223 -0.492 0.000 2.422 255 L HA 0.957 5.297 4.340 -0.000 0.000 0.264 255 L C -0.298 176.406 176.870 -0.276 0.000 0.984 255 L CA 0.203 54.775 54.840 -0.447 0.000 0.819 255 L CB 2.028 43.648 42.059 -0.731 0.000 1.330 255 L HN 1.471 nan 8.230 nan 0.000 0.410 256 A N 3.172 126.022 122.820 0.051 0.000 2.612 256 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 256 A C -1.373 176.370 177.584 0.264 0.000 1.075 256 A CA -0.128 52.042 52.037 0.221 0.000 0.680 256 A CB 1.399 20.550 19.000 0.250 0.000 1.279 256 A HN 1.139 nan 8.150 nan 0.000 0.411 257 V N -1.450 118.543 119.914 0.133 0.000 3.177 257 V HA 0.733 4.853 4.120 -0.000 0.000 0.319 257 V C 0.210 176.023 176.094 -0.468 0.000 1.125 257 V CA -0.801 61.438 62.300 -0.101 0.000 1.029 257 V CB 1.404 33.141 31.823 -0.143 0.000 1.119 257 V HN 0.994 nan 8.190 nan 0.000 0.452 258 E N 0.527 120.179 120.200 -0.912 0.000 2.338 258 E HA 0.480 4.830 4.350 -0.000 0.000 0.272 258 E C 0.203 176.665 176.600 -0.231 0.000 1.029 258 E CA 0.075 55.987 56.400 -0.814 0.000 0.872 258 E CB 1.121 30.290 29.700 -0.885 0.000 1.015 258 E HN 1.085 nan 8.360 nan 0.000 0.417 259 G N 3.438 112.167 108.800 -0.118 0.000 2.477 259 G HA2 0.229 4.189 3.960 -0.000 0.000 0.304 259 G HA3 0.229 4.189 3.960 -0.000 0.000 0.304 259 G C -1.693 173.187 174.900 -0.032 0.000 1.175 259 G CA -1.001 44.036 45.100 -0.104 0.000 0.907 259 G HN 0.494 nan 8.290 nan 0.000 0.509 260 P HA 0.112 nan 4.420 nan 0.000 0.227 260 P C 0.814 178.122 177.300 0.014 0.000 1.161 260 P CA 1.186 64.301 63.100 0.025 0.000 0.788 260 P CB 0.320 31.996 31.700 -0.040 0.000 0.822 261 G N -0.427 108.324 108.800 -0.081 0.000 3.039 261 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 261 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 261 G C 0.142 175.048 174.900 0.011 0.000 1.066 261 G CA -0.382 44.679 45.100 -0.065 0.000 0.774 261 G HN 0.008 nan 8.290 nan 0.000 0.591 262 W N 1.166 122.531 121.300 0.107 0.000 2.213 262 W HA -0.312 4.348 4.660 -0.000 0.000 0.350 262 W C 2.893 179.574 176.519 0.269 0.000 1.467 262 W CA 3.203 60.623 57.345 0.125 0.000 1.481 262 W CB -0.678 28.765 29.460 -0.029 0.000 1.055 262 W HN 1.278 nan 8.180 nan 0.000 0.473 263 A N -0.847 122.246 122.820 0.454 0.000 2.019 263 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 263 A C 0.981 178.731 177.584 0.278 0.000 1.164 263 A CA 1.365 53.627 52.037 0.375 0.000 0.644 263 A CB -0.637 18.520 19.000 0.260 0.000 0.805 263 A HN 0.167 nan 8.150 nan 0.000 0.449 264 D N -0.413 120.116 120.400 0.214 0.000 2.417 264 D HA 0.174 4.814 4.640 -0.000 0.000 0.250 264 D C -1.636 174.753 176.300 0.148 0.000 1.166 264 D CA -1.547 52.544 54.000 0.152 0.000 0.881 264 D CB 1.158 42.024 40.800 0.110 0.000 1.164 264 D HN 0.036 nan 8.370 nan 0.000 0.467 265 P HA -0.105 nan 4.420 nan 0.000 0.219 265 P C 0.655 178.011 177.300 0.094 0.000 1.146 265 P CA 0.677 63.853 63.100 0.127 0.000 0.808 265 P CB 0.366 32.127 31.700 0.100 0.000 0.779 266 D N -1.019 119.415 120.400 0.057 0.000 2.221 266 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 266 D C 1.644 177.892 176.300 -0.087 0.000 0.982 266 D CA 0.774 54.770 54.000 -0.007 0.000 0.857 266 D CB -0.830 39.968 40.800 -0.004 0.000 0.934 266 D HN 0.166 nan 8.370 nan 0.000 0.475 267 N N 0.452 119.107 118.700 -0.074 0.000 2.258 267 N HA -0.124 4.616 4.740 -0.000 0.000 0.187 267 N C 1.894 177.362 175.510 -0.070 0.000 1.012 267 N CA 0.464 53.432 53.050 -0.136 0.000 0.870 267 N CB 0.034 38.508 38.487 -0.021 0.000 0.977 267 N HN 0.138 nan 8.380 nan 0.000 0.434 268 V N 0.692 120.634 119.914 0.046 0.000 2.244 268 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 268 V C 2.517 178.644 176.094 0.056 0.000 1.042 268 V CA 1.241 63.585 62.300 0.074 0.000 1.006 268 V CB -0.680 31.209 31.823 0.111 0.000 0.641 268 V HN 0.030 nan 8.190 nan 0.000 0.446 269 V N 0.030 119.961 119.914 0.027 0.000 2.282 269 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 269 V C 2.409 178.510 176.094 0.011 0.000 1.057 269 V CA 2.071 64.384 62.300 0.022 0.000 1.032 269 V CB -0.730 31.096 31.823 0.004 0.000 0.645 269 V HN 0.434 nan 8.190 nan 0.000 0.447 270 L N -0.675 120.509 121.223 -0.066 0.000 2.013 270 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 270 L C 2.531 179.460 176.870 0.099 0.000 1.073 270 L CA 2.315 57.150 54.840 -0.008 0.000 0.753 270 L CB -0.883 41.093 42.059 -0.138 0.000 0.890 270 L HN 0.455 nan 8.230 nan 0.000 0.432 271 H N -1.555 117.562 119.070 0.078 0.000 2.423 271 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 271 H C 2.279 177.649 175.328 0.069 0.000 1.075 271 H CA 0.989 57.067 56.048 0.051 0.000 1.342 271 H CB 0.172 29.923 29.762 -0.018 0.000 1.395 271 H HN 0.053 nan 8.280 nan 0.000 0.530 272 V N 0.664 120.683 119.914 0.176 0.000 2.407 272 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 272 V C 2.521 178.697 176.094 0.137 0.000 1.055 272 V CA 1.528 63.909 62.300 0.135 0.000 1.049 272 V CB -0.761 31.120 31.823 0.097 0.000 0.662 272 V HN 0.559 nan 8.190 nan 0.000 0.455 273 A N 0.359 123.266 122.820 0.145 0.000 1.873 273 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 273 A C 2.028 179.725 177.584 0.189 0.000 1.186 273 A CA 2.150 54.285 52.037 0.164 0.000 0.616 273 A CB -0.848 18.267 19.000 0.191 0.000 0.823 273 A HN 0.655 nan 8.150 nan 0.000 0.442 274 N N -0.044 118.769 118.700 0.189 0.000 2.364 274 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 274 N C 1.741 177.343 175.510 0.152 0.000 1.022 274 N CA 0.684 53.822 53.050 0.146 0.000 0.883 274 N CB -0.165 38.368 38.487 0.076 0.000 0.965 274 N HN 0.532 nan 8.380 nan 0.000 0.438 275 A N 0.988 123.904 122.820 0.160 0.000 1.930 275 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 275 A C 2.045 179.664 177.584 0.057 0.000 1.175 275 A CA 0.784 52.904 52.037 0.138 0.000 0.627 275 A CB -0.366 18.760 19.000 0.209 0.000 0.815 275 A HN 0.184 nan 8.150 nan 0.000 0.443 276 I N -0.390 120.234 120.570 0.090 0.000 2.202 276 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 276 I C 2.227 178.389 176.117 0.076 0.000 1.091 276 I CA 1.331 62.674 61.300 0.072 0.000 1.368 276 I CB -0.336 37.714 38.000 0.083 0.000 1.058 276 I HN 0.276 nan 8.210 nan 0.000 0.410 277 I N 0.140 120.780 120.570 0.117 0.000 2.406 277 I HA -0.042 4.128 4.170 -0.000 0.000 0.249 277 I C 1.754 177.994 176.117 0.206 0.000 1.122 277 I CA 0.801 62.185 61.300 0.141 0.000 1.431 277 I CB -0.855 37.244 38.000 0.165 0.000 1.087 277 I HN 0.461 nan 8.210 nan 0.000 0.424 278 G N 2.049 110.939 108.800 0.150 0.000 2.574 278 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.286 278 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.286 278 G C 0.105 175.061 174.900 0.094 0.000 1.212 278 G CA 0.479 45.629 45.100 0.084 0.000 0.979 278 G HN 0.640 nan 8.290 nan 0.000 0.557 279 R N -2.002 118.400 120.500 -0.165 0.000 2.692 279 R HA 0.716 5.056 4.340 -0.000 0.000 0.269 279 R C -1.264 174.516 176.300 -0.866 0.000 1.030 279 R CA -1.034 54.678 56.100 -0.646 0.000 0.882 279 R CB 1.322 31.492 30.300 -0.216 0.000 1.250 279 R HN 1.424 nan 8.270 nan 0.000 0.465 280 Y N 0.659 120.070 120.300 -1.481 0.000 2.644 280 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 280 Y C -1.997 173.252 175.900 -1.085 0.000 1.119 280 Y CA -0.664 56.587 58.100 -1.415 0.000 1.060 280 Y CB 2.650 40.577 38.460 -0.888 0.000 1.294 280 Y HN 0.990 nan 8.280 nan 0.000 0.472 281 D N 1.496 120.577 120.400 -2.197 0.000 2.711 281 D HA 0.213 4.853 4.640 -0.000 0.000 0.204 281 D C -0.306 175.337 176.300 -1.095 0.000 1.257 281 D CA -0.511 52.810 54.000 -1.131 0.000 0.808 281 D CB 1.090 41.648 40.800 -0.402 0.000 1.780 281 D HN 0.633 nan 8.370 nan 0.000 0.537 282 R N 0.973 121.089 120.500 -0.640 0.000 2.343 282 R HA -0.203 4.137 4.340 -0.000 0.000 0.264 282 R C 1.470 177.715 176.300 -0.091 0.000 1.212 282 R CA 2.231 58.182 56.100 -0.247 0.000 1.037 282 R CB -0.512 29.766 30.300 -0.038 0.000 0.874 282 R HN 0.705 nan 8.270 nan 0.000 0.489 283 T N -3.119 111.418 114.554 -0.027 0.000 3.065 283 T HA 0.048 4.398 4.350 -0.000 0.000 0.252 283 T C 0.485 175.267 174.700 0.137 0.000 1.099 283 T CA -0.286 61.854 62.100 0.066 0.000 1.063 283 T CB -0.005 68.895 68.868 0.054 0.000 0.948 283 T HN -0.121 nan 8.240 nan 0.000 0.506 284 F N 2.822 122.662 119.950 -0.183 0.000 2.571 284 F HA 0.432 4.959 4.527 -0.000 0.000 0.390 284 F C 1.761 177.561 175.800 -0.001 0.000 1.043 284 F CA -0.552 57.395 58.000 -0.088 0.000 1.164 284 F CB 0.056 39.002 39.000 -0.091 0.000 1.049 284 F HN 0.184 nan 8.300 nan 0.000 0.552 285 G N 2.647 111.512 108.800 0.108 0.000 2.421 285 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 285 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 285 G C 1.845 176.819 174.900 0.123 0.000 1.143 285 G CA 0.539 45.694 45.100 0.091 0.000 0.784 285 G HN 0.879 nan 8.290 nan 0.000 0.541 286 G N 0.740 109.628 108.800 0.147 0.000 2.517 286 G HA2 0.164 4.124 3.960 -0.000 0.000 0.222 286 G HA3 0.164 4.124 3.960 -0.000 0.000 0.222 286 G C 1.473 176.469 174.900 0.161 0.000 1.109 286 G CA 1.105 46.301 45.100 0.159 0.000 0.746 286 G HN 1.305 nan 8.290 nan 0.000 0.576 287 G N 0.857 109.764 108.800 0.178 0.000 2.614 287 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.303 287 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.303 287 G C 1.136 176.020 174.900 -0.027 0.000 1.270 287 G CA 1.379 46.538 45.100 0.098 0.000 0.988 287 G HN 1.083 nan 8.290 nan 0.000 0.551 288 K N 0.213 120.502 120.400 -0.185 0.000 2.585 288 K HA 0.004 4.324 4.320 -0.000 0.000 0.194 288 K C 1.505 177.901 176.600 -0.340 0.000 1.037 288 K CA 2.066 58.170 56.287 -0.305 0.000 0.964 288 K CB -0.216 32.047 32.500 -0.395 0.000 0.787 288 K HN 0.737 nan 8.250 nan 0.000 0.488 289 H N 0.116 119.186 119.070 -0.001 0.000 2.652 289 H HA 0.277 4.833 4.556 -0.000 0.000 0.274 289 H C -0.023 175.315 175.328 0.017 0.000 1.021 289 H CA -0.757 55.293 56.048 0.003 0.000 1.187 289 H CB 0.371 30.138 29.762 0.009 0.000 1.505 289 H HN -0.014 nan 8.280 nan 0.000 0.530 290 L N 0.574 121.861 121.223 0.108 0.000 2.499 290 L HA -0.071 4.269 4.340 -0.000 0.000 0.281 290 L C 1.156 178.066 176.870 0.067 0.000 1.234 290 L CA 0.107 55.008 54.840 0.102 0.000 0.839 290 L CB 0.711 42.836 42.059 0.110 0.000 1.104 290 L HN 0.258 nan 8.230 nan 0.000 0.500 291 S N -0.129 115.607 115.700 0.060 0.000 2.436 291 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 291 S C 0.942 175.559 174.600 0.029 0.000 1.014 291 S CA 0.398 58.621 58.200 0.040 0.000 0.950 291 S CB 0.039 63.259 63.200 0.033 0.000 0.784 291 S HN 0.707 nan 8.310 nan 0.000 0.504 292 S N 1.891 117.613 115.700 0.037 0.000 2.466 292 S HA 0.128 4.598 4.470 -0.000 0.000 0.286 292 S C 1.129 175.741 174.600 0.019 0.000 1.221 292 S CA -0.554 57.673 58.200 0.046 0.000 1.091 292 S CB 0.249 63.505 63.200 0.092 0.000 0.956 292 S HN 0.309 nan 8.310 nan 0.000 0.501 293 R N 3.060 123.557 120.500 -0.005 0.000 2.096 293 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 293 R C 2.072 178.323 176.300 -0.082 0.000 1.139 293 R CA 1.640 57.714 56.100 -0.044 0.000 0.952 293 R CB -0.548 29.722 30.300 -0.050 0.000 0.854 293 R HN 0.627 nan 8.270 nan 0.000 0.436 294 L N 0.859 122.024 121.223 -0.096 0.000 2.083 294 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 294 L C 2.200 179.008 176.870 -0.104 0.000 1.083 294 L CA 1.870 56.586 54.840 -0.207 0.000 0.752 294 L CB -0.717 41.081 42.059 -0.436 0.000 0.899 294 L HN 0.187 nan 8.230 nan 0.000 0.433 295 A N -0.504 122.348 122.820 0.054 0.000 1.877 295 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 295 A C 2.473 179.864 177.584 -0.321 0.000 1.186 295 A CA 1.821 53.810 52.037 -0.080 0.000 0.620 295 A CB -1.167 17.829 19.000 -0.007 0.000 0.822 295 A HN 0.557 nan 8.150 nan 0.000 0.443 296 A N -0.106 122.603 122.820 -0.185 0.000 1.865 296 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 296 A C 2.205 179.646 177.584 -0.239 0.000 1.191 296 A CA 1.617 53.535 52.037 -0.198 0.000 0.623 296 A CB -0.761 18.165 19.000 -0.123 0.000 0.826 296 A HN 0.473 nan 8.150 nan 0.000 0.444 297 L N -0.729 120.383 121.223 -0.184 0.000 1.989 297 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 297 L C 3.155 179.918 176.870 -0.179 0.000 1.071 297 L CA 1.263 56.026 54.840 -0.128 0.000 0.749 297 L CB -0.754 41.272 42.059 -0.054 0.000 0.890 297 L HN 0.459 nan 8.230 nan 0.000 0.431 298 A N -0.116 122.548 122.820 -0.260 0.000 1.884 298 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 298 A C 2.322 179.688 177.584 -0.363 0.000 1.197 298 A CA 2.503 54.349 52.037 -0.320 0.000 0.637 298 A CB -1.088 17.657 19.000 -0.425 0.000 0.827 298 A HN 0.225 nan 8.150 nan 0.000 0.450 299 V N -0.065 119.555 119.914 -0.490 0.000 2.223 299 V HA -0.297 3.823 4.120 -0.000 0.000 0.244 299 V C 2.550 178.488 176.094 -0.259 0.000 1.045 299 V CA 2.407 64.490 62.300 -0.361 0.000 1.000 299 V CB -0.966 30.657 31.823 -0.335 0.000 0.635 299 V HN 0.823 nan 8.190 nan 0.000 0.445 300 E N -0.043 119.966 120.200 -0.318 0.000 2.048 300 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 300 E C 1.900 178.260 176.600 -0.400 0.000 1.021 300 E CA 2.027 58.183 56.400 -0.406 0.000 0.825 300 E CB -0.215 29.123 29.700 -0.602 0.000 0.756 300 E HN 0.745 nan 8.360 nan 0.000 0.454 301 H N 0.388 119.374 119.070 -0.140 0.000 2.536 301 H HA 0.123 4.679 4.556 0.000 0.000 0.276 301 H C 0.012 175.263 175.328 -0.129 0.000 1.019 301 H CA 0.481 56.454 56.048 -0.126 0.000 1.159 301 H CB 0.416 30.101 29.762 -0.128 0.000 1.373 301 H HN 0.123 nan 8.280 nan 0.000 0.584 302 K N 0.802 121.165 120.400 -0.062 0.000 3.278 302 K HA -0.194 4.126 4.320 -0.000 0.000 0.270 302 K C 1.087 177.636 176.600 -0.085 0.000 0.955 302 K CA 0.113 56.352 56.287 -0.079 0.000 0.723 302 K CB -1.976 30.485 32.500 -0.065 0.000 1.382 302 K HN 0.420 nan 8.250 nan 0.000 0.461 303 L N -1.527 119.634 121.223 -0.104 0.000 2.156 303 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 303 L C 1.498 178.279 176.870 -0.148 0.000 1.095 303 L CA 1.470 56.224 54.840 -0.143 0.000 0.770 303 L CB -0.090 41.852 42.059 -0.195 0.000 0.914 303 L HN 0.677 nan 8.230 nan 0.000 0.439 304 C N -5.420 113.829 119.300 -0.085 0.000 3.284 304 C HA 0.296 4.756 4.460 -0.000 0.000 0.348 304 C C 1.328 176.344 174.990 0.042 0.000 1.448 304 C CA -0.962 58.057 59.018 0.003 0.000 1.223 304 C CB 1.154 28.914 27.740 0.033 0.000 1.588 304 C HN 0.151 nan 8.230 nan 0.000 0.451 305 H N 0.659 119.781 119.070 0.086 0.000 2.520 305 H HA 0.274 4.830 4.556 -0.000 0.000 0.279 305 H C 0.889 176.235 175.328 0.029 0.000 0.990 305 H CA 1.634 57.719 56.048 0.062 0.000 1.288 305 H CB 0.635 30.413 29.762 0.027 0.000 1.446 305 H HN 0.964 nan 8.280 nan 0.000 0.538 306 S N -0.214 115.608 115.700 0.202 0.000 2.633 306 S HA 0.398 4.868 4.470 -0.000 0.000 0.271 306 S C -1.545 173.204 174.600 0.247 0.000 1.112 306 S CA -1.039 57.217 58.200 0.095 0.000 0.828 306 S CB 1.491 64.710 63.200 0.031 0.000 1.086 306 S HN 0.219 nan 8.310 nan 0.000 0.461 307 F N -0.555 119.458 119.950 0.105 0.000 2.688 307 F HA 0.816 5.343 4.527 -0.000 0.000 0.308 307 F C -1.686 174.225 175.800 0.185 0.000 1.117 307 F CA -0.696 57.402 58.000 0.163 0.000 0.976 307 F CB 1.137 40.209 39.000 0.119 0.000 1.291 307 F HN 0.995 nan 8.300 nan 0.000 0.439 308 Q N 1.287 121.439 119.800 0.585 0.000 2.379 308 Q HA 0.685 5.025 4.340 -0.000 0.000 0.278 308 Q C -1.493 174.845 176.000 0.562 0.000 1.068 308 Q CA -0.978 55.100 55.803 0.458 0.000 0.816 308 Q CB 2.600 31.588 28.738 0.417 0.000 1.387 308 Q HN 0.886 nan 8.270 nan 0.000 0.413 309 T N -0.630 114.161 114.554 0.395 0.000 2.943 309 T HA 0.838 5.188 4.350 -0.000 0.000 0.284 309 T C -0.356 174.466 174.700 0.202 0.000 1.015 309 T CA -0.598 61.624 62.100 0.205 0.000 1.042 309 T CB 0.652 69.606 68.868 0.144 0.000 1.055 309 T HN 0.639 nan 8.240 nan 0.000 0.500 310 F N -0.896 119.086 119.950 0.053 0.000 2.678 310 F HA 0.712 5.239 4.527 -0.000 0.000 0.308 310 F C -1.106 174.598 175.800 -0.160 0.000 1.118 310 F CA -1.236 56.780 58.000 0.028 0.000 0.959 310 F CB 1.575 40.670 39.000 0.158 0.000 1.305 310 F HN 0.573 nan 8.300 nan 0.000 0.443 311 N N 1.251 120.078 118.700 0.212 0.000 2.791 311 N HA 0.220 4.960 4.740 -0.000 0.000 0.265 311 N C -1.487 174.063 175.510 0.066 0.000 1.580 311 N CA -0.176 52.895 53.050 0.035 0.000 0.809 311 N CB 1.024 39.367 38.487 -0.239 0.000 1.178 311 N HN 0.727 nan 8.380 nan 0.000 0.499 312 T N 1.268 115.890 114.554 0.113 0.000 2.751 312 T HA 0.197 4.547 4.350 -0.000 0.000 0.290 312 T C 0.055 174.484 174.700 -0.453 0.000 0.919 312 T CA 0.393 62.411 62.100 -0.137 0.000 1.136 312 T CB 0.148 68.942 68.868 -0.124 0.000 0.875 312 T HN 0.221 nan 8.240 nan 0.000 0.532 313 S N 2.847 118.121 115.700 -0.710 0.000 2.687 313 S HA 0.726 5.196 4.470 -0.000 0.000 0.283 313 S C -0.861 173.111 174.600 -1.046 0.000 1.170 313 S CA -0.623 56.934 58.200 -1.072 0.000 1.008 313 S CB 0.840 62.996 63.200 -1.740 0.000 1.026 313 S HN 0.650 nan 8.310 nan 0.000 0.541 314 Y N -0.646 119.325 120.300 -0.548 0.000 2.677 314 Y HA 0.192 4.742 4.550 -0.000 0.000 0.334 314 Y C 1.773 177.708 175.900 0.057 0.000 1.154 314 Y CA -1.104 56.946 58.100 -0.082 0.000 1.070 314 Y CB 1.138 39.594 38.460 -0.008 0.000 1.294 314 Y HN 0.758 nan 8.280 nan 0.000 0.475 315 S N 0.079 116.062 115.700 0.471 0.000 2.377 315 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 315 S C 0.980 175.717 174.600 0.228 0.000 1.042 315 S CA 2.173 60.593 58.200 0.367 0.000 1.086 315 S CB -0.455 62.883 63.200 0.229 0.000 0.995 315 S HN 0.879 nan 8.310 nan 0.000 0.428 316 D N -0.384 120.109 120.400 0.155 0.000 2.407 316 D HA 0.231 4.871 4.640 -0.000 0.000 0.208 316 D C 0.974 177.341 176.300 0.112 0.000 1.083 316 D CA 0.542 54.612 54.000 0.115 0.000 0.844 316 D CB 0.438 41.286 40.800 0.080 0.000 0.967 316 D HN 0.485 nan 8.370 nan 0.000 0.506 317 T N -1.621 113.011 114.554 0.129 0.000 2.589 317 T HA 0.616 4.966 4.350 -0.000 0.000 0.261 317 T C -0.994 173.767 174.700 0.102 0.000 0.936 317 T CA 0.296 62.486 62.100 0.150 0.000 1.202 317 T CB 1.326 70.333 68.868 0.231 0.000 1.576 317 T HN 0.366 nan 8.240 nan 0.000 0.464 318 G N -0.123 108.797 108.800 0.199 0.000 2.337 318 G HA2 0.430 4.390 3.960 -0.000 0.000 0.298 318 G HA3 0.430 4.390 3.960 -0.000 0.000 0.298 318 G C -2.437 172.542 174.900 0.133 0.000 1.335 318 G CA -0.710 44.401 45.100 0.017 0.000 0.875 318 G HN 0.744 nan 8.290 nan 0.000 0.579 319 L N 0.187 121.444 121.223 0.057 0.000 2.409 319 L HA 0.643 4.983 4.340 -0.000 0.000 0.272 319 L C -1.372 175.678 176.870 0.299 0.000 0.980 319 L CA -0.623 54.323 54.840 0.177 0.000 0.826 319 L CB 2.247 44.439 42.059 0.221 0.000 1.268 319 L HN 0.579 nan 8.230 nan 0.000 0.407 320 F N 2.795 122.757 119.950 0.021 0.000 2.477 320 F HA 0.808 5.335 4.527 0.000 0.000 0.335 320 F C 0.209 175.905 175.800 -0.173 0.000 1.130 320 F CA 0.063 57.993 58.000 -0.116 0.000 0.948 320 F CB 1.623 40.470 39.000 -0.254 0.000 1.154 320 F HN 0.489 nan 8.300 nan 0.000 0.439 321 G N 4.184 112.534 108.800 -0.750 0.000 2.450 321 G HA2 0.449 4.409 3.960 -0.000 0.000 0.273 321 G HA3 0.449 4.409 3.960 -0.000 0.000 0.273 321 G C -1.876 172.544 174.900 -0.800 0.000 1.221 321 G CA -0.239 44.625 45.100 -0.392 0.000 0.900 321 G HN 0.849 nan 8.290 nan 0.000 0.483 322 F N -0.999 118.707 119.950 -0.407 0.000 2.662 322 F HA 0.852 5.379 4.527 0.000 0.000 0.312 322 F C -1.080 174.842 175.800 0.203 0.000 1.113 322 F CA -1.257 56.673 58.000 -0.117 0.000 0.951 322 F CB 1.990 40.923 39.000 -0.112 0.000 1.344 322 F HN 0.756 nan 8.300 nan 0.000 0.462 323 H N 2.099 121.492 119.070 0.539 0.000 2.877 323 H HA 0.561 5.117 4.556 -0.000 0.000 0.347 323 H C -2.283 173.308 175.328 0.439 0.000 1.042 323 H CA -0.816 55.435 56.048 0.338 0.000 1.276 323 H CB 2.059 32.043 29.762 0.370 0.000 1.681 323 H HN 0.802 nan 8.280 nan 0.000 0.521 324 F N 2.681 122.490 119.950 -0.236 0.000 2.603 324 F HA 0.674 5.201 4.527 -0.000 0.000 0.317 324 F C -1.823 173.731 175.800 -0.411 0.000 1.066 324 F CA -1.136 56.738 58.000 -0.209 0.000 0.941 324 F CB 0.993 39.992 39.000 -0.002 0.000 1.291 324 F HN 0.104 nan 8.300 nan 0.000 0.472 325 V N 2.175 122.123 119.914 0.057 0.000 2.444 325 V HA 0.898 5.018 4.120 -0.000 0.000 0.294 325 V C -0.195 176.008 176.094 0.181 0.000 1.022 325 V CA -0.263 61.957 62.300 -0.133 0.000 0.850 325 V CB 0.454 32.082 31.823 -0.325 0.000 0.992 325 V HN 1.299 nan 8.190 nan 0.000 0.426 326 A N 3.558 126.512 122.820 0.223 0.000 2.564 326 A HA 0.772 5.092 4.320 -0.000 0.000 0.288 326 A C -1.027 176.695 177.584 0.230 0.000 1.164 326 A CA -0.812 51.390 52.037 0.274 0.000 0.712 326 A CB 1.276 20.374 19.000 0.163 0.000 1.303 326 A HN 0.681 nan 8.150 nan 0.000 0.418 327 D N 1.389 121.918 120.400 0.216 0.000 2.313 327 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 327 D C -1.395 174.969 176.300 0.107 0.000 1.094 327 D CA -0.989 53.109 54.000 0.163 0.000 0.925 327 D CB 0.892 41.776 40.800 0.141 0.000 1.188 327 D HN 0.264 nan 8.370 nan 0.000 0.430 328 P HA -0.176 nan 4.420 nan 0.000 0.218 328 P C 1.307 178.637 177.300 0.050 0.000 1.154 328 P CA 1.249 64.391 63.100 0.070 0.000 0.872 328 P CB 0.248 31.982 31.700 0.057 0.000 0.790 329 L N -0.506 120.738 121.223 0.034 0.000 2.591 329 L HA 0.086 4.426 4.340 -0.000 0.000 0.228 329 L C 1.684 178.548 176.870 -0.011 0.000 1.133 329 L CA 0.739 55.585 54.840 0.009 0.000 0.880 329 L CB -0.544 41.516 42.059 0.002 0.000 1.033 329 L HN 0.091 nan 8.230 nan 0.000 0.450 330 S N -2.397 113.300 115.700 -0.006 0.000 2.730 330 S HA 0.257 4.727 4.470 -0.000 0.000 0.244 330 S C 1.385 175.946 174.600 -0.066 0.000 1.022 330 S CA -0.430 57.740 58.200 -0.049 0.000 1.014 330 S CB -0.031 63.132 63.200 -0.060 0.000 0.963 330 S HN 0.243 nan 8.310 nan 0.000 0.540 331 I N 1.979 122.552 120.570 0.006 0.000 2.179 331 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 331 I C 2.562 178.692 176.117 0.021 0.000 1.088 331 I CA 1.861 63.203 61.300 0.070 0.000 1.357 331 I CB -0.411 37.685 38.000 0.160 0.000 1.051 331 I HN 0.315 nan 8.210 nan 0.000 0.409 332 D N 1.112 121.514 120.400 0.004 0.000 2.097 332 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 332 D C 1.820 178.099 176.300 -0.035 0.000 0.989 332 D CA 1.456 55.454 54.000 -0.003 0.000 0.827 332 D CB -0.051 40.733 40.800 -0.026 0.000 0.966 332 D HN 0.232 nan 8.370 nan 0.000 0.456 333 D N -0.449 119.890 120.400 -0.101 0.000 2.144 333 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 333 D C 1.986 178.214 176.300 -0.121 0.000 0.984 333 D CA 0.767 54.696 54.000 -0.119 0.000 0.834 333 D CB -0.224 40.466 40.800 -0.184 0.000 0.955 333 D HN 0.282 nan 8.370 nan 0.000 0.465 334 M N 0.709 120.148 119.600 -0.268 0.000 2.059 334 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 334 M C 2.155 178.151 176.300 -0.507 0.000 1.072 334 M CA 1.329 56.318 55.300 -0.518 0.000 1.117 334 M CB -0.466 31.581 32.600 -0.920 0.000 1.320 334 M HN -0.053 nan 8.290 nan 0.000 0.408 335 M N -0.175 119.230 119.600 -0.324 0.000 2.082 335 M HA -0.197 4.283 4.480 -0.000 0.000 0.258 335 M C 1.935 178.168 176.300 -0.111 0.000 1.069 335 M CA 1.985 57.268 55.300 -0.029 0.000 1.102 335 M CB -1.069 31.646 32.600 0.192 0.000 1.336 335 M HN 0.435 nan 8.290 nan 0.000 0.404 336 F N 0.335 120.173 119.950 -0.186 0.000 2.043 336 F HA -0.321 4.206 4.527 -0.000 0.000 0.297 336 F C 2.221 177.882 175.800 -0.232 0.000 1.118 336 F CA 2.328 60.218 58.000 -0.182 0.000 1.202 336 F CB -1.012 37.884 39.000 -0.172 0.000 0.965 336 F HN 0.327 nan 8.300 nan 0.000 0.482 337 C N 0.588 119.732 119.300 -0.261 0.000 2.429 337 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 337 C C 3.128 177.816 174.990 -0.504 0.000 1.262 337 C CA 0.918 59.714 59.018 -0.370 0.000 1.733 337 C CB -1.948 25.649 27.740 -0.240 0.000 2.010 337 C HN 0.693 nan 8.230 nan 0.000 0.483 338 A N 0.582 123.037 122.820 -0.609 0.000 1.841 338 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 338 A C 2.097 179.219 177.584 -0.771 0.000 1.199 338 A CA 1.825 53.327 52.037 -0.893 0.000 0.621 338 A CB -0.905 17.335 19.000 -1.267 0.000 0.835 338 A HN 0.723 nan 8.150 nan 0.000 0.445 339 Q N -0.792 118.664 119.800 -0.573 0.000 2.173 339 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 339 Q C 2.128 177.975 176.000 -0.255 0.000 0.989 339 Q CA 1.302 56.904 55.803 -0.334 0.000 0.872 339 Q CB -0.564 28.050 28.738 -0.206 0.000 0.909 339 Q HN 0.729 nan 8.270 nan 0.000 0.420 340 G N 1.320 109.873 108.800 -0.411 0.000 2.446 340 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 340 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 340 G C 1.283 176.071 174.900 -0.187 0.000 1.168 340 G CA 0.646 45.530 45.100 -0.359 0.000 0.771 340 G HN 0.216 nan 8.290 nan 0.000 0.551 341 E N -0.034 120.039 120.200 -0.210 0.000 2.153 341 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 341 E C 2.179 178.854 176.600 0.126 0.000 0.988 341 E CA 0.558 56.906 56.400 -0.086 0.000 0.811 341 E CB -0.261 29.339 29.700 -0.167 0.000 0.746 341 E HN 0.597 nan 8.360 nan 0.000 0.466 342 W N 0.615 121.876 121.300 -0.066 0.000 2.355 342 W HA -0.065 4.595 4.660 -0.000 0.000 0.309 342 W C 2.165 178.710 176.519 0.044 0.000 1.206 342 W CA 0.671 58.038 57.345 0.037 0.000 1.284 342 W CB -0.713 28.806 29.460 0.099 0.000 1.145 342 W HN 0.084 nan 8.180 nan 0.000 0.502 343 M N -0.324 119.435 119.600 0.263 0.000 2.149 343 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 343 M C 1.979 178.353 176.300 0.124 0.000 1.064 343 M CA 1.462 56.880 55.300 0.196 0.000 1.102 343 M CB -1.526 31.143 32.600 0.114 0.000 1.369 343 M HN 0.056 nan 8.290 nan 0.000 0.408 344 R N -0.074 120.468 120.500 0.069 0.000 2.096 344 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 344 R C 2.284 178.617 176.300 0.055 0.000 1.127 344 R CA 1.006 57.125 56.100 0.032 0.000 0.968 344 R CB -0.346 29.954 30.300 0.000 0.000 0.861 344 R HN 0.344 nan 8.270 nan 0.000 0.440 345 L N -0.165 121.112 121.223 0.090 0.000 2.042 345 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 345 L C 2.516 179.415 176.870 0.048 0.000 1.076 345 L CA 1.303 56.189 54.840 0.077 0.000 0.749 345 L CB -0.452 41.667 42.059 0.099 0.000 0.893 345 L HN 0.379 nan 8.230 nan 0.000 0.432 346 C N -1.502 117.836 119.300 0.064 0.000 2.467 346 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 346 C C 2.772 177.771 174.990 0.015 0.000 1.347 346 C CA 1.064 60.106 59.018 0.040 0.000 1.748 346 C CB -1.072 26.730 27.740 0.103 0.000 1.977 346 C HN 0.684 nan 8.230 nan 0.000 0.501 347 T N -2.058 112.517 114.554 0.036 0.000 3.000 347 T HA 0.067 4.417 4.350 -0.000 0.000 0.248 347 T C 0.932 175.639 174.700 0.012 0.000 1.034 347 T CA 0.988 63.101 62.100 0.022 0.000 1.060 347 T CB -0.201 68.695 68.868 0.047 0.000 0.983 347 T HN 0.481 nan 8.240 nan 0.000 0.482 348 S N 0.819 116.526 115.700 0.010 0.000 2.825 348 S HA 0.317 4.787 4.470 -0.000 0.000 0.242 348 S C -0.100 174.504 174.600 0.007 0.000 0.980 348 S CA -0.632 57.570 58.200 0.002 0.000 1.107 348 S CB -0.170 63.022 63.200 -0.013 0.000 1.172 348 S HN 0.273 nan 8.310 nan 0.000 0.483 349 T N 3.452 118.015 114.554 0.015 0.000 2.926 349 T HA 0.353 4.703 4.350 -0.000 0.000 0.307 349 T C 0.209 174.919 174.700 0.016 0.000 1.059 349 T CA 0.379 62.491 62.100 0.020 0.000 1.122 349 T CB 0.724 69.608 68.868 0.027 0.000 0.972 349 T HN 0.462 nan 8.240 nan 0.000 0.545 350 T N 3.014 117.578 114.554 0.017 0.000 2.888 350 T HA 0.236 4.586 4.350 -0.000 0.000 0.284 350 T C 1.281 175.993 174.700 0.020 0.000 1.017 350 T CA -0.942 61.167 62.100 0.015 0.000 1.022 350 T CB 1.711 70.587 68.868 0.012 0.000 1.013 350 T HN 0.494 nan 8.240 nan 0.000 0.465 351 E N 1.547 121.758 120.200 0.018 0.000 2.097 351 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 351 E C 2.302 178.915 176.600 0.023 0.000 1.000 351 E CA 1.292 57.704 56.400 0.021 0.000 0.804 351 E CB -0.358 29.353 29.700 0.019 0.000 0.740 351 E HN 0.599 nan 8.360 nan 0.000 0.454 352 S N 1.324 117.036 115.700 0.019 0.000 2.374 352 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 352 S C 1.870 176.484 174.600 0.024 0.000 1.037 352 S CA 1.402 59.613 58.200 0.019 0.000 1.024 352 S CB -0.267 62.942 63.200 0.015 0.000 0.861 352 S HN 0.368 nan 8.310 nan 0.000 0.456 353 E N 0.665 120.881 120.200 0.026 0.000 2.077 353 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 353 E C 2.432 179.057 176.600 0.041 0.000 0.989 353 E CA 1.520 57.939 56.400 0.032 0.000 0.800 353 E CB -0.446 29.273 29.700 0.031 0.000 0.746 353 E HN 0.589 nan 8.360 nan 0.000 0.452 354 V N 0.095 120.034 119.914 0.041 0.000 2.358 354 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 354 V C 2.312 178.435 176.094 0.049 0.000 1.047 354 V CA 1.524 63.853 62.300 0.049 0.000 1.035 354 V CB -0.563 31.287 31.823 0.044 0.000 0.658 354 V HN 0.065 nan 8.190 nan 0.000 0.452 355 K N 0.695 121.119 120.400 0.040 0.000 2.044 355 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 355 K C 2.528 179.152 176.600 0.040 0.000 1.049 355 K CA 2.461 58.770 56.287 0.036 0.000 0.927 355 K CB -0.309 32.208 32.500 0.028 0.000 0.713 355 K HN 0.586 nan 8.250 nan 0.000 0.443 356 R N -0.108 120.417 120.500 0.042 0.000 2.062 356 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 356 R C 2.241 178.587 176.300 0.076 0.000 1.128 356 R CA 1.225 57.354 56.100 0.049 0.000 0.960 356 R CB -0.318 30.007 30.300 0.041 0.000 0.855 356 R HN 0.215 nan 8.270 nan 0.000 0.432 357 A N 1.362 124.228 122.820 0.077 0.000 1.986 357 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 357 A C 1.985 179.645 177.584 0.126 0.000 1.171 357 A CA 1.830 53.931 52.037 0.107 0.000 0.640 357 A CB -0.330 18.724 19.000 0.091 0.000 0.811 357 A HN 0.375 nan 8.150 nan 0.000 0.451 358 K N -0.427 120.026 120.400 0.088 0.000 2.062 358 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 358 K C 1.776 178.409 176.600 0.055 0.000 1.051 358 K CA 1.257 57.587 56.287 0.071 0.000 0.941 358 K CB -0.187 32.349 32.500 0.060 0.000 0.719 358 K HN 0.402 nan 8.250 nan 0.000 0.440 359 N N 0.502 119.231 118.700 0.047 0.000 2.166 359 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 359 N C 1.760 177.285 175.510 0.026 0.000 1.019 359 N CA 1.330 54.386 53.050 0.011 0.000 0.856 359 N CB -0.389 38.101 38.487 0.005 0.000 0.993 359 N HN 0.332 nan 8.380 nan 0.000 0.426 360 H N 0.785 119.855 119.070 0.000 0.000 2.293 360 H HA -0.025 4.531 4.556 -0.000 0.000 0.300 360 H C 2.048 177.377 175.328 0.001 0.000 1.082 360 H CA 1.317 57.369 56.048 0.006 0.000 1.308 360 H CB -0.524 29.255 29.762 0.027 0.000 1.375 360 H HN 0.070 nan 8.280 nan 0.000 0.495 361 L N 0.853 122.067 121.223 -0.015 0.000 2.043 361 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 361 L C 2.301 179.101 176.870 -0.116 0.000 1.075 361 L CA 1.646 56.438 54.840 -0.080 0.000 0.752 361 L CB -0.585 41.483 42.059 0.014 0.000 0.891 361 L HN 0.240 nan 8.230 nan 0.000 0.432 362 R N -0.873 119.592 120.500 -0.059 0.000 2.088 362 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 362 R C 2.199 178.467 176.300 -0.054 0.000 1.136 362 R CA 1.794 57.882 56.100 -0.020 0.000 0.926 362 R CB -0.949 29.347 30.300 -0.007 0.000 0.837 362 R HN 0.385 nan 8.270 nan 0.000 0.429 363 S N 0.846 116.485 115.700 -0.101 0.000 2.423 363 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 363 S C 1.993 176.514 174.600 -0.133 0.000 1.028 363 S CA 1.328 59.465 58.200 -0.105 0.000 1.000 363 S CB -0.261 62.866 63.200 -0.121 0.000 0.797 363 S HN 0.505 nan 8.310 nan 0.000 0.487 364 A N 2.399 125.091 122.820 -0.214 0.000 1.855 364 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 364 A C 2.233 179.746 177.584 -0.118 0.000 1.191 364 A CA 1.709 53.619 52.037 -0.211 0.000 0.613 364 A CB -0.743 18.084 19.000 -0.288 0.000 0.829 364 A HN 0.680 nan 8.150 nan 0.000 0.442 365 M N -1.151 118.387 119.600 -0.103 0.000 2.159 365 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 365 M C 1.744 178.054 176.300 0.017 0.000 1.063 365 M CA 1.984 57.251 55.300 -0.055 0.000 1.110 365 M CB -0.730 31.835 32.600 -0.058 0.000 1.374 365 M HN 0.017 nan 8.290 nan 0.000 0.411 366 V N 1.707 121.635 119.914 0.024 0.000 2.358 366 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 366 V C 2.941 179.044 176.094 0.016 0.000 1.047 366 V CA 1.954 64.281 62.300 0.044 0.000 1.035 366 V CB -1.167 30.693 31.823 0.063 0.000 0.658 366 V HN 0.683 nan 8.190 nan 0.000 0.452 367 A N -0.891 121.922 122.820 -0.011 0.000 2.216 367 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 367 A C 1.997 179.576 177.584 -0.007 0.000 1.160 367 A CA 1.068 53.096 52.037 -0.014 0.000 0.725 367 A CB -0.402 18.578 19.000 -0.034 0.000 0.784 367 A HN 0.679 nan 8.150 nan 0.000 0.472 368 Q N -0.807 118.992 119.800 -0.002 0.000 2.403 368 Q HA 0.227 4.567 4.340 -0.000 0.000 0.203 368 Q C 0.060 176.064 176.000 0.007 0.000 0.932 368 Q CA 0.301 56.108 55.803 0.007 0.000 0.945 368 Q CB 0.117 28.865 28.738 0.016 0.000 1.045 368 Q HN 0.657 nan 8.270 nan 0.000 0.511 369 L N 0.379 121.606 121.223 0.007 0.000 3.209 369 L HA 0.319 4.659 4.340 -0.000 0.000 0.279 369 L C -0.417 176.452 176.870 -0.002 0.000 1.301 369 L CA -0.333 54.505 54.840 -0.004 0.000 1.004 369 L CB 0.480 42.538 42.059 -0.002 0.000 1.402 369 L HN -0.088 nan 8.230 nan 0.000 0.577 370 D N 1.646 122.047 120.400 0.002 0.000 2.518 370 D HA 0.551 5.191 4.640 -0.000 0.000 0.230 370 D C 0.404 176.709 176.300 0.008 0.000 1.138 370 D CA 0.343 54.346 54.000 0.005 0.000 0.964 370 D CB 0.573 41.376 40.800 0.005 0.000 1.011 370 D HN 0.398 nan 8.370 nan 0.000 0.517 371 G N 0.820 109.623 108.800 0.006 0.000 2.347 371 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.477 371 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.477 371 G C 0.799 175.702 174.900 0.006 0.000 1.349 371 G CA -0.079 45.029 45.100 0.012 0.000 1.000 371 G HN 0.243 nan 8.290 nan 0.000 0.605 372 T N -2.876 111.688 114.554 0.016 0.000 2.894 372 T HA 0.030 4.380 4.350 -0.000 0.000 0.258 372 T C 2.330 177.039 174.700 0.015 0.000 1.043 372 T CA 2.593 64.702 62.100 0.015 0.000 1.141 372 T CB -0.582 68.302 68.868 0.028 0.000 0.873 372 T HN 0.708 nan 8.240 nan 0.000 0.449 373 T N 3.335 117.906 114.554 0.029 0.000 2.674 373 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 373 T C -0.342 174.337 174.700 -0.035 0.000 1.039 373 T CA 1.556 63.652 62.100 -0.005 0.000 1.150 373 T CB -1.391 67.480 68.868 0.006 0.000 0.864 373 T HN 0.440 nan 8.240 nan 0.000 0.427 374 P HA 0.031 nan 4.420 nan 0.000 0.222 374 P C 1.372 178.641 177.300 -0.053 0.000 1.147 374 P CA 0.768 63.856 63.100 -0.019 0.000 0.790 374 P CB -0.186 31.514 31.700 0.001 0.000 0.780 375 V N -0.660 119.216 119.914 -0.064 0.000 2.788 375 V HA -0.105 4.015 4.120 -0.000 0.000 0.251 375 V C 2.876 178.865 176.094 -0.175 0.000 1.068 375 V CA 1.311 63.551 62.300 -0.100 0.000 1.090 375 V CB -1.193 30.585 31.823 -0.075 0.000 0.710 375 V HN 0.223 nan 8.190 nan 0.000 0.467 376 C N 0.449 119.648 119.300 -0.167 0.000 2.475 376 C HA -0.063 4.397 4.460 -0.000 0.000 0.279 376 C C 2.841 177.399 174.990 -0.720 0.000 1.322 376 C CA 1.339 60.183 59.018 -0.289 0.000 1.734 376 C CB -0.308 27.417 27.740 -0.026 0.000 2.005 376 C HN 0.683 nan 8.230 nan 0.000 0.495 377 E N 0.544 120.498 120.200 -0.410 0.000 2.110 377 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 377 E C 2.049 178.363 176.600 -0.478 0.000 0.988 377 E CA 2.301 58.485 56.400 -0.361 0.000 0.804 377 E CB -0.406 29.340 29.700 0.076 0.000 0.745 377 E HN 0.615 nan 8.360 nan 0.000 0.458 378 T N 0.552 114.918 114.554 -0.313 0.000 2.701 378 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 378 T C 1.893 176.391 174.700 -0.336 0.000 1.040 378 T CA 1.516 63.485 62.100 -0.218 0.000 1.147 378 T CB -0.303 68.445 68.868 -0.200 0.000 0.865 378 T HN 0.148 nan 8.240 nan 0.000 0.426 379 I N 1.150 121.459 120.570 -0.435 0.000 2.091 379 I HA -0.183 3.987 4.170 -0.000 0.000 0.239 379 I C 2.930 178.794 176.117 -0.420 0.000 1.061 379 I CA 1.529 62.600 61.300 -0.382 0.000 1.317 379 I CB -0.968 36.836 38.000 -0.328 0.000 1.031 379 I HN 0.347 nan 8.210 nan 0.000 0.401 380 G N -0.005 108.296 108.800 -0.832 0.000 2.513 380 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 380 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 380 G C 1.756 176.385 174.900 -0.451 0.000 1.160 380 G CA 1.336 45.919 45.100 -0.861 0.000 0.767 380 G HN 0.390 nan 8.290 nan 0.000 0.571 381 S N -0.587 114.828 115.700 -0.475 0.000 2.345 381 S HA -0.019 4.451 4.470 -0.000 0.000 0.219 381 S C 1.935 176.411 174.600 -0.207 0.000 1.031 381 S CA 0.711 58.769 58.200 -0.237 0.000 0.984 381 S CB -0.499 62.590 63.200 -0.185 0.000 0.874 381 S HN 0.550 nan 8.310 nan 0.000 0.451 382 H N 1.237 120.168 119.070 -0.232 0.000 2.265 382 H HA -0.120 4.436 4.556 -0.000 0.000 0.293 382 H C 2.177 177.456 175.328 -0.082 0.000 1.089 382 H CA 1.740 57.747 56.048 -0.068 0.000 1.244 382 H CB -0.410 29.381 29.762 0.047 0.000 1.355 382 H HN 0.242 nan 8.280 nan 0.000 0.485 383 L N -0.002 121.249 121.223 0.047 0.000 1.971 383 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 383 L C 2.736 179.588 176.870 -0.029 0.000 1.072 383 L CA 0.795 55.641 54.840 0.010 0.000 0.758 383 L CB -0.494 41.558 42.059 -0.012 0.000 0.889 383 L HN 0.195 nan 8.230 nan 0.000 0.433 384 L N 0.055 121.243 121.223 -0.058 0.000 2.081 384 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 384 L C 2.180 178.973 176.870 -0.130 0.000 1.080 384 L CA 1.884 56.691 54.840 -0.055 0.000 0.754 384 L CB -0.817 41.233 42.059 -0.015 0.000 0.893 384 L HN 0.362 nan 8.230 nan 0.000 0.433 385 N N -2.603 115.906 118.700 -0.319 0.000 2.499 385 N HA -0.031 4.709 4.740 -0.000 0.000 0.182 385 N C 1.411 176.702 175.510 -0.366 0.000 1.034 385 N CA 0.856 53.592 53.050 -0.522 0.000 0.882 385 N CB -0.043 37.677 38.487 -1.278 0.000 1.125 385 N HN 0.330 nan 8.380 nan 0.000 0.436 386 Y N 0.165 120.395 120.300 -0.118 0.000 2.449 386 Y HA 0.359 4.909 4.550 -0.000 0.000 0.254 386 Y C 1.517 177.402 175.900 -0.026 0.000 1.140 386 Y CA -0.118 57.950 58.100 -0.054 0.000 1.272 386 Y CB -0.042 38.349 38.460 -0.115 0.000 1.114 386 Y HN 0.083 nan 8.280 nan 0.000 0.525 387 G N 1.430 110.282 108.800 0.087 0.000 2.176 387 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 387 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 387 G C 0.209 175.146 174.900 0.061 0.000 1.024 387 G CA 0.536 45.674 45.100 0.063 0.000 0.755 387 G HN 0.593 nan 8.290 nan 0.000 0.507 388 R N -3.291 117.260 120.500 0.085 0.000 2.979 388 R HA 0.629 4.969 4.340 -0.000 0.000 0.286 388 R C -1.010 175.359 176.300 0.115 0.000 0.972 388 R CA -1.066 55.069 56.100 0.058 0.000 0.828 388 R CB 0.339 30.651 30.300 0.020 0.000 1.368 388 R HN 0.348 nan 8.270 nan 0.000 0.511 389 R N 1.172 121.702 120.500 0.049 0.000 2.474 389 R HA 0.592 4.932 4.340 -0.000 0.000 0.295 389 R C -0.954 175.355 176.300 0.016 0.000 0.980 389 R CA -0.595 55.546 56.100 0.068 0.000 0.934 389 R CB 1.048 31.289 30.300 -0.098 0.000 1.101 389 R HN 0.642 nan 8.270 nan 0.000 0.469 390 I N 3.946 124.587 120.570 0.119 0.000 2.382 390 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 390 I C 0.055 175.962 176.117 -0.350 0.000 1.002 390 I CA -0.822 60.289 61.300 -0.315 0.000 1.135 390 I CB 1.756 39.235 38.000 -0.869 0.000 1.288 390 I HN 0.802 nan 8.210 nan 0.000 0.448 391 S N 5.945 121.465 115.700 -0.301 0.000 2.593 391 S HA 0.326 4.796 4.470 -0.000 0.000 0.269 391 S C 1.137 175.649 174.600 -0.147 0.000 1.334 391 S CA -0.681 57.402 58.200 -0.195 0.000 1.015 391 S CB 1.270 64.382 63.200 -0.145 0.000 0.912 391 S HN 0.604 nan 8.310 nan 0.000 0.541 392 L N 0.651 121.870 121.223 -0.008 0.000 2.083 392 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 392 L C 2.903 179.813 176.870 0.066 0.000 1.083 392 L CA 1.981 56.898 54.840 0.128 0.000 0.752 392 L CB -0.725 41.397 42.059 0.104 0.000 0.899 392 L HN 0.955 nan 8.230 nan 0.000 0.433 393 E N 0.437 120.617 120.200 -0.034 0.000 2.130 393 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 393 E C 2.038 178.621 176.600 -0.027 0.000 0.998 393 E CA 1.638 58.004 56.400 -0.057 0.000 0.806 393 E CB 0.071 29.719 29.700 -0.086 0.000 0.738 393 E HN 0.498 nan 8.360 nan 0.000 0.459 394 E N -0.365 119.793 120.200 -0.070 0.000 2.021 394 E HA -0.142 4.208 4.350 -0.000 0.000 0.189 394 E C 1.827 178.456 176.600 0.048 0.000 0.980 394 E CA 0.817 57.160 56.400 -0.094 0.000 0.803 394 E CB -0.363 29.176 29.700 -0.268 0.000 0.766 394 E HN 0.432 nan 8.360 nan 0.000 0.449 395 W N 1.792 123.096 121.300 0.007 0.000 2.290 395 W HA -0.288 4.372 4.660 -0.000 0.000 0.318 395 W C 2.313 178.857 176.519 0.042 0.000 1.248 395 W CA 0.840 58.202 57.345 0.027 0.000 1.263 395 W CB -0.232 29.257 29.460 0.048 0.000 1.147 395 W HN 0.309 nan 8.180 nan 0.000 0.494 396 D N -0.368 120.220 120.400 0.314 0.000 2.144 396 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 396 D C 2.174 178.572 176.300 0.163 0.000 0.984 396 D CA 1.726 55.858 54.000 0.220 0.000 0.834 396 D CB -0.237 40.673 40.800 0.182 0.000 0.955 396 D HN 0.097 nan 8.370 nan 0.000 0.465 397 S N -0.134 115.640 115.700 0.123 0.000 2.368 397 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 397 S C 2.060 176.723 174.600 0.105 0.000 1.030 397 S CA 0.910 59.162 58.200 0.087 0.000 0.999 397 S CB -0.001 63.227 63.200 0.045 0.000 0.844 397 S HN 0.253 nan 8.310 nan 0.000 0.459 398 R N 0.303 120.891 120.500 0.146 0.000 2.066 398 R HA 0.125 4.465 4.340 -0.000 0.000 0.232 398 R C 2.356 178.742 176.300 0.144 0.000 1.131 398 R CA 1.655 57.849 56.100 0.157 0.000 0.955 398 R CB -0.479 29.966 30.300 0.241 0.000 0.851 398 R HN 0.445 nan 8.270 nan 0.000 0.432 399 I N 0.669 121.337 120.570 0.163 0.000 2.286 399 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 399 I C 1.789 177.966 176.117 0.101 0.000 1.115 399 I CA 1.238 62.611 61.300 0.121 0.000 1.392 399 I CB -0.185 37.885 38.000 0.118 0.000 1.065 399 I HN 0.111 nan 8.210 nan 0.000 0.418 400 S N 0.672 116.435 115.700 0.105 0.000 2.453 400 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 400 S C 2.065 176.708 174.600 0.070 0.000 1.005 400 S CA 0.936 59.188 58.200 0.087 0.000 0.949 400 S CB -0.069 63.186 63.200 0.092 0.000 0.774 400 S HN 0.526 nan 8.310 nan 0.000 0.510 401 A N 1.098 123.961 122.820 0.072 0.000 2.119 401 A HA 0.238 4.558 4.320 -0.000 0.000 0.216 401 A C 0.926 178.542 177.584 0.054 0.000 1.152 401 A CA 0.155 52.227 52.037 0.059 0.000 0.708 401 A CB -0.201 18.834 19.000 0.059 0.000 0.805 401 A HN 0.275 nan 8.150 nan 0.000 0.460 402 V N 2.657 122.607 119.914 0.060 0.000 2.637 402 V HA 0.294 4.414 4.120 -0.000 0.000 0.296 402 V C -0.075 176.047 176.094 0.047 0.000 1.046 402 V CA -0.047 62.285 62.300 0.054 0.000 1.066 402 V CB 0.811 32.671 31.823 0.061 0.000 0.968 402 V HN 0.687 nan 8.190 nan 0.000 0.483 403 D N 3.396 123.820 120.400 0.039 0.000 2.610 403 D HA 0.497 5.137 4.640 -0.000 0.000 0.271 403 D C 0.642 176.960 176.300 0.030 0.000 1.174 403 D CA -0.013 54.008 54.000 0.034 0.000 0.949 403 D CB 2.128 42.945 40.800 0.029 0.000 1.430 403 D HN 0.444 nan 8.370 nan 0.000 0.467 404 A N 1.008 123.844 122.820 0.026 0.000 1.852 404 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 404 A C 2.115 179.709 177.584 0.018 0.000 1.215 404 A CA 2.293 54.343 52.037 0.023 0.000 0.641 404 A CB -0.856 18.155 19.000 0.019 0.000 0.838 404 A HN 0.657 nan 8.150 nan 0.000 0.450 405 R N -0.699 119.810 120.500 0.014 0.000 2.165 405 R HA -0.245 4.095 4.340 -0.000 0.000 0.254 405 R C 2.228 178.534 176.300 0.009 0.000 1.153 405 R CA 2.484 58.590 56.100 0.009 0.000 0.971 405 R CB -0.682 29.624 30.300 0.009 0.000 0.878 405 R HN 0.716 nan 8.270 nan 0.000 0.449 406 M N -0.263 119.347 119.600 0.015 0.000 2.099 406 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 406 M C 2.124 178.433 176.300 0.015 0.000 1.067 406 M CA 1.485 56.796 55.300 0.017 0.000 1.124 406 M CB 0.036 32.651 32.600 0.026 0.000 1.353 406 M HN -0.035 nan 8.290 nan 0.000 0.410 407 V N 0.758 120.683 119.914 0.018 0.000 2.332 407 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 407 V C 2.382 178.477 176.094 0.003 0.000 1.055 407 V CA 1.958 64.267 62.300 0.015 0.000 1.038 407 V CB -0.973 30.867 31.823 0.028 0.000 0.651 407 V HN 0.488 nan 8.190 nan 0.000 0.450 408 R N -0.087 120.415 120.500 0.004 0.000 2.070 408 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 408 R C 2.160 178.449 176.300 -0.018 0.000 1.137 408 R CA 1.863 57.959 56.100 -0.006 0.000 0.945 408 R CB -0.555 29.742 30.300 -0.005 0.000 0.845 408 R HN 0.539 nan 8.270 nan 0.000 0.430 409 D N 0.163 120.554 120.400 -0.014 0.000 2.123 409 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 409 D C 2.026 178.318 176.300 -0.013 0.000 0.992 409 D CA 1.075 55.063 54.000 -0.020 0.000 0.833 409 D CB -0.256 40.537 40.800 -0.012 0.000 0.954 409 D HN 0.017 nan 8.370 nan 0.000 0.455 410 V N 0.880 120.797 119.914 0.005 0.000 2.261 410 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 410 V C 2.795 178.907 176.094 0.028 0.000 1.047 410 V CA 1.441 63.767 62.300 0.044 0.000 1.015 410 V CB -0.669 31.166 31.823 0.019 0.000 0.642 410 V HN 0.279 nan 8.190 nan 0.000 0.446 411 C N -0.025 119.240 119.300 -0.058 0.000 2.413 411 C HA -0.157 4.303 4.460 -0.000 0.000 0.276 411 C C 3.140 178.075 174.990 -0.091 0.000 1.248 411 C CA 1.440 60.372 59.018 -0.143 0.000 1.742 411 C CB -1.222 26.445 27.740 -0.123 0.000 2.017 411 C HN 0.624 nan 8.230 nan 0.000 0.481 412 S N 0.404 116.081 115.700 -0.038 0.000 2.368 412 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 412 S C 1.896 176.482 174.600 -0.024 0.000 1.030 412 S CA 1.590 59.788 58.200 -0.002 0.000 0.999 412 S CB -0.361 62.802 63.200 -0.062 0.000 0.844 412 S HN 0.732 nan 8.310 nan 0.000 0.459 413 K N -0.001 120.350 120.400 -0.082 0.000 2.103 413 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 413 K C 1.384 177.765 176.600 -0.364 0.000 1.048 413 K CA 1.455 57.617 56.287 -0.208 0.000 0.930 413 K CB -0.172 32.185 32.500 -0.239 0.000 0.716 413 K HN 0.423 nan 8.250 nan 0.000 0.444 414 Y N -0.582 119.583 120.300 -0.226 0.000 2.497 414 Y HA 0.190 4.740 4.550 0.000 0.000 0.265 414 Y C 1.618 177.306 175.900 -0.353 0.000 1.111 414 Y CA 0.145 58.054 58.100 -0.319 0.000 1.288 414 Y CB 0.539 38.710 38.460 -0.481 0.000 1.082 414 Y HN -0.011 nan 8.280 nan 0.000 0.536 415 I N -2.831 117.627 120.570 -0.187 0.000 3.443 415 I HA -0.036 4.134 4.170 -0.000 0.000 0.277 415 I C 0.054 176.148 176.117 -0.038 0.000 1.169 415 I CA -0.194 60.975 61.300 -0.219 0.000 1.419 415 I CB -0.059 37.705 38.000 -0.393 0.000 1.331 415 I HN -0.163 nan 8.210 nan 0.000 0.458 416 Y N 4.011 124.274 120.300 -0.062 0.000 2.802 416 Y HA -0.163 4.387 4.550 -0.000 0.000 0.333 416 Y C 0.954 176.874 175.900 0.033 0.000 1.244 416 Y CA 0.680 58.793 58.100 0.022 0.000 1.558 416 Y CB -0.079 38.392 38.460 0.017 0.000 1.233 416 Y HN 0.226 nan 8.280 nan 0.000 0.547 417 D N 1.965 122.080 120.400 -0.475 0.000 3.039 417 D HA -0.239 4.401 4.640 -0.000 0.000 0.222 417 D C -0.429 175.831 176.300 -0.066 0.000 1.179 417 D CA 0.818 54.664 54.000 -0.258 0.000 0.880 417 D CB -0.463 40.196 40.800 -0.234 0.000 1.115 417 D HN 0.390 nan 8.370 nan 0.000 0.416 418 K N -0.332 120.056 120.400 -0.021 0.000 2.107 418 K HA 0.388 4.708 4.320 -0.000 0.000 0.251 418 K C 0.229 176.890 176.600 0.101 0.000 1.012 418 K CA -0.288 56.021 56.287 0.037 0.000 0.920 418 K CB 0.889 33.403 32.500 0.024 0.000 1.033 418 K HN 0.172 nan 8.250 nan 0.000 0.478 419 C N 3.752 123.150 119.300 0.164 0.000 2.223 419 C HA 0.340 4.800 4.460 -0.000 0.000 0.324 419 C C -1.616 173.570 174.990 0.325 0.000 1.196 419 C CA -1.453 57.713 59.018 0.247 0.000 1.628 419 C CB 0.108 27.991 27.740 0.237 0.000 2.229 419 C HN 0.567 nan 8.230 nan 0.000 0.486 420 P HA 0.446 nan 4.420 nan 0.000 0.279 420 P C -0.840 176.647 177.300 0.311 0.000 1.276 420 P CA -0.103 63.197 63.100 0.333 0.000 0.801 420 P CB 1.069 32.915 31.700 0.244 0.000 1.127 421 A N 0.983 123.950 122.820 0.245 0.000 2.288 421 A HA 0.589 4.909 4.320 -0.000 0.000 0.320 421 A C -0.875 176.744 177.584 0.058 0.000 1.217 421 A CA -0.556 51.514 52.037 0.055 0.000 0.840 421 A CB 0.066 19.011 19.000 -0.090 0.000 1.179 421 A HN 0.535 nan 8.150 nan 0.000 0.504 422 L N 2.575 123.831 121.223 0.055 0.000 2.362 422 L HA 0.843 5.183 4.340 -0.000 0.000 0.275 422 L C -0.198 176.661 176.870 -0.019 0.000 0.998 422 L CA -0.123 54.725 54.840 0.014 0.000 0.820 422 L CB 1.808 43.910 42.059 0.072 0.000 1.270 422 L HN 0.855 nan 8.230 nan 0.000 0.415 423 A N 4.350 127.143 122.820 -0.045 0.000 2.343 423 A HA 0.954 5.274 4.320 -0.000 0.000 0.308 423 A C -0.980 176.598 177.584 -0.010 0.000 1.092 423 A CA 0.009 52.035 52.037 -0.017 0.000 0.751 423 A CB 1.285 20.294 19.000 0.014 0.000 1.203 423 A HN 1.169 nan 8.150 nan 0.000 0.452 424 A N 2.100 124.926 122.820 0.011 0.000 2.398 424 A HA 0.736 5.056 4.320 -0.000 0.000 0.301 424 A C -1.056 176.571 177.584 0.072 0.000 1.041 424 A CA -0.451 51.603 52.037 0.028 0.000 0.711 424 A CB 1.377 20.383 19.000 0.010 0.000 1.240 424 A HN 1.289 nan 8.150 nan 0.000 0.420 425 V N 1.504 121.487 119.914 0.115 0.000 2.709 425 V HA 0.926 5.046 4.120 -0.000 0.000 0.308 425 V C 0.672 176.844 176.094 0.130 0.000 1.062 425 V CA 0.474 62.855 62.300 0.135 0.000 0.901 425 V CB 1.099 33.017 31.823 0.159 0.000 1.003 425 V HN 2.375 nan 8.190 nan 0.000 0.425 426 G N 4.940 113.803 108.800 0.105 0.000 2.396 426 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.254 426 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.254 426 G C -2.942 172.006 174.900 0.080 0.000 1.248 426 G CA -0.291 44.870 45.100 0.102 0.000 1.033 426 G HN 0.621 nan 8.290 nan 0.000 0.502 427 P HA 0.243 nan 4.420 nan 0.000 0.226 427 P C 1.139 178.478 177.300 0.065 0.000 1.783 427 P CA 0.037 63.175 63.100 0.062 0.000 0.980 427 P CB -1.047 30.689 31.700 0.061 0.000 1.967 428 I N -2.481 118.127 120.570 0.063 0.000 3.749 428 I HA 0.121 4.291 4.170 -0.000 0.000 0.314 428 I C 1.602 177.749 176.117 0.050 0.000 1.278 428 I CA -0.081 61.257 61.300 0.064 0.000 1.158 428 I CB -0.620 37.416 38.000 0.060 0.000 1.018 428 I HN 0.024 nan 8.210 nan 0.000 0.435 429 E N 1.781 122.006 120.200 0.041 0.000 2.130 429 E HA -0.310 4.040 4.350 -0.000 0.000 0.196 429 E C 2.112 178.730 176.600 0.030 0.000 0.998 429 E CA 1.406 57.825 56.400 0.031 0.000 0.806 429 E CB -0.031 29.684 29.700 0.025 0.000 0.738 429 E HN 0.741 nan 8.360 nan 0.000 0.459 430 Q N 0.122 119.942 119.800 0.034 0.000 2.369 430 Q HA -0.052 4.288 4.340 -0.000 0.000 0.206 430 Q C 0.167 176.189 176.000 0.036 0.000 0.963 430 Q CA 0.074 55.893 55.803 0.027 0.000 0.894 430 Q CB 0.158 28.910 28.738 0.023 0.000 0.965 430 Q HN 0.191 nan 8.270 nan 0.000 0.475 431 L N 1.213 122.469 121.223 0.055 0.000 2.265 431 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 431 L C -1.234 175.664 176.870 0.047 0.000 1.058 431 L CA -0.039 54.841 54.840 0.067 0.000 0.809 431 L CB 1.005 43.120 42.059 0.093 0.000 1.179 431 L HN 0.017 nan 8.230 nan 0.000 0.429 432 L N 3.514 124.760 121.223 0.038 0.000 2.502 432 L HA 0.538 4.878 4.340 -0.000 0.000 0.253 432 L C -1.278 175.610 176.870 0.031 0.000 1.070 432 L CA -0.459 54.401 54.840 0.033 0.000 0.871 432 L CB 1.736 43.811 42.059 0.026 0.000 1.487 432 L HN 0.798 nan 8.230 nan 0.000 0.408 433 D N 0.271 120.696 120.400 0.042 0.000 5.198 433 D HA -0.310 4.330 4.640 -0.000 0.000 0.241 433 D C 0.199 176.532 176.300 0.056 0.000 1.233 433 D CA 1.024 55.057 54.000 0.055 0.000 1.361 433 D CB -0.124 40.698 40.800 0.037 0.000 0.741 433 D HN 0.538 nan 8.370 nan 0.000 0.388 434 Y N 4.567 124.871 120.300 0.007 0.000 2.207 434 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 434 Y C 2.002 177.916 175.900 0.022 0.000 1.156 434 Y CA 2.170 60.275 58.100 0.008 0.000 1.182 434 Y CB -0.085 38.373 38.460 -0.004 0.000 0.979 434 Y HN 0.484 nan 8.280 nan 0.000 0.521 435 N N 0.196 118.950 118.700 0.089 0.000 2.069 435 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 435 N C 1.864 177.356 175.510 -0.030 0.000 1.031 435 N CA 1.428 54.509 53.050 0.051 0.000 0.852 435 N CB -0.247 38.289 38.487 0.081 0.000 1.018 435 N HN 0.323 nan 8.380 nan 0.000 0.423 436 R N 1.044 121.527 120.500 -0.029 0.000 2.081 436 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 436 R C 2.333 178.583 176.300 -0.083 0.000 1.131 436 R CA 0.614 56.693 56.100 -0.035 0.000 0.960 436 R CB -0.915 29.378 30.300 -0.011 0.000 0.856 436 R HN 0.398 nan 8.270 nan 0.000 0.436 437 I N 0.348 120.832 120.570 -0.143 0.000 2.315 437 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 437 I C 2.580 178.564 176.117 -0.222 0.000 1.117 437 I CA 1.005 62.196 61.300 -0.182 0.000 1.404 437 I CB -0.301 37.553 38.000 -0.243 0.000 1.071 437 I HN 0.024 nan 8.210 nan 0.000 0.419 438 R N 1.532 121.841 120.500 -0.318 0.000 2.096 438 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 438 R C 2.173 178.467 176.300 -0.010 0.000 1.127 438 R CA 1.894 57.877 56.100 -0.196 0.000 0.968 438 R CB -0.614 29.592 30.300 -0.155 0.000 0.861 438 R HN 0.193 nan 8.270 nan 0.000 0.440 439 S N -0.741 114.938 115.700 -0.034 0.000 2.474 439 S HA 0.020 4.490 4.470 -0.000 0.000 0.235 439 S C 1.575 175.922 174.600 -0.420 0.000 0.997 439 S CA 0.892 59.007 58.200 -0.141 0.000 0.949 439 S CB 0.028 63.177 63.200 -0.084 0.000 0.766 439 S HN 0.631 nan 8.310 nan 0.000 0.517 440 G N 0.633 109.304 108.800 -0.215 0.000 2.920 440 G HA2 0.038 3.998 3.960 -0.000 0.000 0.208 440 G HA3 0.038 3.998 3.960 -0.000 0.000 0.208 440 G C 0.912 175.729 174.900 -0.138 0.000 1.159 440 G CA 0.001 44.983 45.100 -0.197 0.000 0.784 440 G HN 0.336 nan 8.290 nan 0.000 0.535 441 M N 0.235 119.772 119.600 -0.104 0.000 2.494 441 M HA 0.291 4.771 4.480 -0.000 0.000 0.232 441 M C -0.249 175.987 176.300 -0.107 0.000 1.137 441 M CA -0.129 55.170 55.300 -0.001 0.000 1.012 441 M CB -0.986 31.651 32.600 0.061 0.000 1.567 441 M HN 0.476 nan 8.290 nan 0.000 0.486 442 Y N -4.449 115.742 120.300 -0.183 0.000 2.609 442 Y HA 0.506 5.056 4.550 0.000 0.000 0.336 442 Y C -0.802 175.270 175.900 0.286 0.000 1.129 442 Y CA -2.197 55.771 58.100 -0.219 0.000 1.040 442 Y CB 0.336 38.560 38.460 -0.393 0.000 1.310 442 Y HN 0.219 nan 8.280 nan 0.000 0.460 443 W N 2.455 123.993 121.300 0.397 0.000 3.086 443 W HA -0.122 4.538 4.660 0.000 0.000 0.453 443 W C 0.159 176.739 176.519 0.101 0.000 1.846 443 W CA 0.115 57.604 57.345 0.240 0.000 0.461 443 W CB -0.643 28.914 29.460 0.161 0.000 2.859 443 W HN 1.052 nan 8.180 nan 0.000 0.420 444 I N 0.000 120.615 120.570 0.076 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.227 61.300 -0.121 0.000 1.566 444 I CB 0.000 37.910 38.000 -0.150 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494