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 1ps7_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKTQRVVITP GEPAGIGPDL VVQLAQREWP VELVVCADAT LLTNRAAXLG DATA SEQUENCE LPLTLRPYSP NSPAQPQTAG TLTLLPVALR APVTAGQLAV ENGHYVVETL DATA SEQUENCE ARACDGCLNG EFAALITGPV HKGVINDAGI PFTGHTEFFE ERSQAKKVVX DATA SEQUENCE XLATEELRVA LATTHLPLRD IADAITPALL HEVIAILHHD LRTKFGIAEP DATA SEQUENCE RILVCGLNPH AGEGGHXGTE EIDTIIPVLN ELRAQGXKLN GPLPADTLFQ DATA SEQUENCE PKYLDNADAV LAXYHDQGLP VLKYQGFGRG VNITLGLPFI RTSVDHGTAL DATA SEQUENCE ELAGRGKADV GSFITALNLA IKXIVNTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.108 176.094 0.023 0.000 1.182 2 V CA 0.000 62.312 62.300 0.019 0.000 1.235 2 V CB 0.000 31.835 31.823 0.021 0.000 1.184 3 K N 0.358 120.773 120.400 0.025 0.000 2.156 3 K HA 0.758 5.079 4.320 0.001 0.000 0.250 3 K C -0.377 176.245 176.600 0.036 0.000 0.955 3 K CA -0.110 56.195 56.287 0.029 0.000 0.855 3 K CB 1.887 34.403 32.500 0.028 0.000 1.101 3 K HN 0.869 nan 8.250 nan 0.000 0.434 4 T N 3.282 117.862 114.554 0.043 0.000 2.832 4 T HA 0.145 4.496 4.350 0.001 0.000 0.296 4 T C -0.589 174.145 174.700 0.056 0.000 0.968 4 T CA -0.588 61.543 62.100 0.051 0.000 1.107 4 T CB 1.008 69.911 68.868 0.057 0.000 0.916 4 T HN 0.405 nan 8.240 nan 0.000 0.517 5 Q N 2.402 122.234 119.800 0.053 0.000 2.259 5 Q HA 0.370 4.711 4.340 0.001 0.000 0.246 5 Q C 0.112 176.148 176.000 0.060 0.000 0.920 5 Q CA -0.193 55.643 55.803 0.055 0.000 0.895 5 Q CB 1.320 30.083 28.738 0.041 0.000 1.220 5 Q HN 0.490 nan 8.270 nan 0.000 0.439 6 R N 0.587 121.139 120.500 0.086 0.000 2.460 6 R HA 0.589 4.930 4.340 0.001 0.000 0.303 6 R C -0.229 176.102 176.300 0.052 0.000 0.968 6 R CA -0.613 55.545 56.100 0.096 0.000 0.889 6 R CB 1.391 31.835 30.300 0.240 0.000 1.123 6 R HN 0.457 nan 8.270 nan 0.000 0.455 7 V N -0.544 119.311 119.914 -0.099 0.000 3.001 7 V HA 0.698 4.818 4.120 0.001 0.000 0.314 7 V C -0.677 175.142 176.094 -0.459 0.000 1.099 7 V CA -0.926 61.262 62.300 -0.187 0.000 0.989 7 V CB 1.990 33.712 31.823 -0.169 0.000 1.040 7 V HN 0.459 nan 8.190 nan 0.000 0.434 8 V N 3.852 123.423 119.914 -0.572 0.000 2.604 8 V HA 0.684 4.804 4.120 0.001 0.000 0.305 8 V C -0.688 175.170 176.094 -0.393 0.000 1.043 8 V CA -0.597 61.240 62.300 -0.772 0.000 0.888 8 V CB 1.572 32.601 31.823 -1.323 0.000 0.995 8 V HN 0.862 nan 8.190 nan 0.000 0.429 9 I N 5.598 125.984 120.570 -0.306 0.000 2.406 9 I HA 0.433 4.604 4.170 0.001 0.000 0.290 9 I C -0.041 176.038 176.117 -0.065 0.000 0.999 9 I CA -0.448 60.777 61.300 -0.125 0.000 1.124 9 I CB 2.372 40.297 38.000 -0.126 0.000 1.289 9 I HN 0.741 nan 8.210 nan 0.000 0.441 10 T N 2.619 117.192 114.554 0.032 0.000 2.753 10 T HA 0.351 4.702 4.350 0.001 0.000 0.297 10 T C -2.200 172.580 174.700 0.134 0.000 0.981 10 T CA -2.036 60.090 62.100 0.044 0.000 0.956 10 T CB 1.460 70.365 68.868 0.062 0.000 0.936 10 T HN 0.245 nan 8.240 nan 0.000 0.463 11 P HA 0.095 nan 4.420 nan 0.000 0.218 11 P C 1.207 178.603 177.300 0.160 0.000 1.148 11 P CA 1.858 65.066 63.100 0.180 0.000 0.822 11 P CB -0.248 31.518 31.700 0.111 0.000 0.784 12 G N -0.552 108.288 108.800 0.067 0.000 2.508 12 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 12 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 12 G C -0.628 174.286 174.900 0.023 0.000 1.287 12 G CA -0.270 44.827 45.100 -0.005 0.000 0.916 12 G HN 0.339 nan 8.290 nan 0.000 0.574 13 E N 2.567 122.766 120.200 -0.002 0.000 2.752 13 E HA 0.176 4.526 4.350 0.001 0.000 0.241 13 E C -0.115 176.534 176.600 0.082 0.000 1.016 13 E CA -0.157 56.262 56.400 0.032 0.000 0.952 13 E CB 0.701 30.419 29.700 0.030 0.000 0.921 13 E HN 0.273 nan 8.360 nan 0.000 0.515 14 P HA -0.219 nan 4.420 nan 0.000 0.219 14 P C 0.594 177.908 177.300 0.023 0.000 1.146 14 P CA 1.624 64.772 63.100 0.081 0.000 0.808 14 P CB 0.198 31.907 31.700 0.015 0.000 0.779 15 A N -0.298 122.525 122.820 0.004 0.000 2.123 15 A HA 0.309 4.629 4.320 0.001 0.000 0.214 15 A C 1.585 179.173 177.584 0.007 0.000 1.152 15 A CA 0.751 52.781 52.037 -0.013 0.000 0.728 15 A CB -1.025 17.947 19.000 -0.046 0.000 0.814 15 A HN 0.337 nan 8.150 nan 0.000 0.464 16 G N -0.395 108.425 108.800 0.033 0.000 2.510 16 G HA2 0.390 4.351 3.960 0.001 0.000 0.280 16 G HA3 0.390 4.351 3.960 0.001 0.000 0.280 16 G C 0.945 175.887 174.900 0.069 0.000 1.386 16 G CA 0.021 45.154 45.100 0.056 0.000 1.047 16 G HN 0.560 nan 8.290 nan 0.000 0.527 17 I N -1.786 118.837 120.570 0.089 0.000 3.111 17 I HA 0.153 4.323 4.170 0.001 0.000 0.272 17 I C 2.174 178.386 176.117 0.158 0.000 1.268 17 I CA 0.763 62.122 61.300 0.098 0.000 1.467 17 I CB -0.506 37.537 38.000 0.072 0.000 1.087 17 I HN 0.455 nan 8.210 nan 0.000 0.467 18 G N 2.813 111.733 108.800 0.200 0.000 2.599 18 G HA2 -0.216 3.744 3.960 0.001 0.000 0.219 18 G HA3 -0.216 3.744 3.960 0.001 0.000 0.219 18 G C -0.430 174.581 174.900 0.185 0.000 1.193 18 G CA 1.394 46.662 45.100 0.280 0.000 0.778 18 G HN 0.382 nan 8.290 nan 0.000 0.589 19 P HA -0.031 nan 4.420 nan 0.000 0.215 19 P C 1.037 178.353 177.300 0.026 0.000 1.157 19 P CA 1.638 64.771 63.100 0.056 0.000 0.868 19 P CB -0.099 31.632 31.700 0.052 0.000 0.788 20 D N -0.992 119.432 120.400 0.040 0.000 2.092 20 D HA -0.161 4.480 4.640 0.001 0.000 0.193 20 D C 1.825 178.134 176.300 0.015 0.000 0.994 20 D CA 1.006 55.021 54.000 0.025 0.000 0.828 20 D CB -1.081 39.739 40.800 0.033 0.000 0.963 20 D HN -0.042 nan 8.370 nan 0.000 0.450 21 L N 0.429 121.681 121.223 0.048 0.000 2.013 21 L HA -0.168 4.172 4.340 0.001 0.000 0.212 21 L C 2.436 179.194 176.870 -0.187 0.000 1.073 21 L CA 1.184 56.038 54.840 0.023 0.000 0.753 21 L CB -0.870 41.338 42.059 0.249 0.000 0.890 21 L HN 0.027 nan 8.230 nan 0.000 0.432 22 V N -1.407 118.339 119.914 -0.280 0.000 2.407 22 V HA -0.259 3.862 4.120 0.001 0.000 0.248 22 V C 2.454 178.438 176.094 -0.183 0.000 1.055 22 V CA 1.340 63.410 62.300 -0.383 0.000 1.049 22 V CB -0.501 31.151 31.823 -0.285 0.000 0.662 22 V HN 0.265 nan 8.190 nan 0.000 0.455 23 V N -0.255 119.605 119.914 -0.091 0.000 2.343 23 V HA -0.303 3.817 4.120 0.001 0.000 0.247 23 V C 2.463 178.548 176.094 -0.015 0.000 1.051 23 V CA 2.025 64.302 62.300 -0.038 0.000 1.036 23 V CB -0.730 31.083 31.823 -0.017 0.000 0.654 23 V HN 0.598 nan 8.190 nan 0.000 0.451 24 Q N -0.010 119.779 119.800 -0.018 0.000 2.020 24 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 24 Q C 2.511 178.538 176.000 0.045 0.000 0.982 24 Q CA 2.144 57.954 55.803 0.013 0.000 0.838 24 Q CB -0.609 28.140 28.738 0.019 0.000 0.899 24 Q HN 0.634 nan 8.270 nan 0.000 0.423 25 L N 0.465 121.705 121.223 0.029 0.000 2.261 25 L HA 0.081 4.422 4.340 0.001 0.000 0.216 25 L C 2.390 179.455 176.870 0.325 0.000 1.114 25 L CA 2.145 57.085 54.840 0.167 0.000 0.777 25 L CB -1.900 40.149 42.059 -0.016 0.000 0.910 25 L HN 0.378 nan 8.230 nan 0.000 0.440 26 A N -1.934 120.982 122.820 0.159 0.000 2.206 26 A HA -0.012 4.309 4.320 0.001 0.000 0.211 26 A C 2.084 179.753 177.584 0.143 0.000 1.158 26 A CA 0.684 52.839 52.037 0.197 0.000 0.761 26 A CB -0.300 18.740 19.000 0.067 0.000 0.801 26 A HN 0.696 nan 8.150 nan 0.000 0.473 27 Q N 0.138 119.990 119.800 0.086 0.000 2.472 27 Q HA -0.030 4.311 4.340 0.001 0.000 0.208 27 Q C 0.727 176.709 176.000 -0.030 0.000 0.958 27 Q CA 0.621 56.438 55.803 0.024 0.000 0.932 27 Q CB -0.154 28.591 28.738 0.011 0.000 1.007 27 Q HN 0.918 nan 8.270 nan 0.000 0.508 28 R N -0.968 119.485 120.500 -0.077 0.000 2.919 28 R HA 0.504 4.845 4.340 0.001 0.000 0.260 28 R C -0.221 175.820 176.300 -0.431 0.000 1.067 28 R CA -0.866 55.074 56.100 -0.267 0.000 1.003 28 R CB 1.176 31.236 30.300 -0.401 0.000 1.192 28 R HN -0.293 nan 8.270 nan 0.000 0.488 29 E N 0.482 120.410 120.200 -0.454 0.000 2.392 29 E HA 0.119 4.470 4.350 0.001 0.000 0.259 29 E C -1.106 175.086 176.600 -0.679 0.000 1.108 29 E CA 0.258 56.434 56.400 -0.373 0.000 0.916 29 E CB 0.620 30.189 29.700 -0.218 0.000 0.989 29 E HN 0.438 nan 8.360 nan 0.000 0.432 30 W N 1.433 122.729 121.300 -0.008 0.000 3.032 30 W HA 0.273 4.934 4.660 0.001 0.000 0.335 30 W C -1.481 175.037 176.519 -0.002 0.000 1.154 30 W CA -1.393 55.948 57.345 -0.007 0.000 1.204 30 W CB 1.486 30.938 29.460 -0.014 0.000 1.416 30 W HN 0.363 nan 8.180 nan 0.000 0.521 31 P HA -0.046 nan 4.420 nan 0.000 0.236 31 P C 0.101 177.483 177.300 0.137 0.000 1.177 31 P CA 0.902 64.093 63.100 0.152 0.000 0.773 31 P CB 0.733 32.510 31.700 0.128 0.000 0.878 32 V N -3.342 116.672 119.914 0.167 0.000 3.046 32 V HA 0.533 4.654 4.120 0.001 0.000 0.316 32 V C -0.281 175.860 176.094 0.078 0.000 1.104 32 V CA -1.635 60.720 62.300 0.092 0.000 1.006 32 V CB 2.062 33.909 31.823 0.040 0.000 1.058 32 V HN -0.146 nan 8.190 nan 0.000 0.440 33 E N 1.641 121.868 120.200 0.045 0.000 2.289 33 E HA 0.408 4.758 4.350 0.001 0.000 0.278 33 E C -1.067 175.497 176.600 -0.060 0.000 1.032 33 E CA -0.555 55.862 56.400 0.029 0.000 0.854 33 E CB 1.019 30.755 29.700 0.059 0.000 1.046 33 E HN 0.730 nan 8.360 nan 0.000 0.409 34 L N 5.503 126.664 121.223 -0.104 0.000 2.288 34 L HA 0.258 4.599 4.340 0.001 0.000 0.283 34 L C -0.678 176.066 176.870 -0.210 0.000 1.072 34 L CA -0.865 53.841 54.840 -0.223 0.000 0.862 34 L CB 1.039 42.907 42.059 -0.318 0.000 1.245 34 L HN 0.371 nan 8.230 nan 0.000 0.432 35 V N 4.658 124.389 119.914 -0.305 0.000 2.356 35 V HA 0.102 4.223 4.120 0.001 0.000 0.258 35 V C 0.467 176.324 176.094 -0.394 0.000 1.065 35 V CA -0.381 61.694 62.300 -0.375 0.000 0.935 35 V CB 1.254 32.682 31.823 -0.658 0.000 1.061 35 V HN 0.383 nan 8.190 nan 0.000 0.484 36 V N 4.858 124.632 119.914 -0.233 0.000 2.385 36 V HA 0.127 4.247 4.120 0.001 0.000 0.269 36 V C 0.533 176.550 176.094 -0.128 0.000 1.043 36 V CA -0.371 61.822 62.300 -0.178 0.000 0.906 36 V CB 1.167 32.921 31.823 -0.115 0.000 0.995 36 V HN 0.972 nan 8.190 nan 0.000 0.467 37 C N 6.963 126.178 119.300 -0.141 0.000 2.252 37 C HA 0.775 5.236 4.460 0.001 0.000 0.342 37 C C 0.642 175.614 174.990 -0.031 0.000 1.110 37 C CA 0.329 59.299 59.018 -0.079 0.000 1.581 37 C CB -1.927 25.753 27.740 -0.099 0.000 2.087 37 C HN 1.084 nan 8.230 nan 0.000 0.500 38 A N 4.515 127.362 122.820 0.044 0.000 2.588 38 A HA 0.593 4.914 4.320 0.001 0.000 0.309 38 A C -1.420 176.304 177.584 0.232 0.000 1.173 38 A CA -0.383 51.755 52.037 0.168 0.000 0.631 38 A CB 0.434 19.525 19.000 0.151 0.000 1.364 38 A HN 0.633 nan 8.150 nan 0.000 0.526 39 D N 0.071 120.634 120.400 0.272 0.000 2.210 39 D HA 0.531 5.172 4.640 0.001 0.000 0.249 39 D C 1.162 177.493 176.300 0.051 0.000 1.078 39 D CA 0.359 54.427 54.000 0.112 0.000 0.875 39 D CB 1.973 42.731 40.800 -0.071 0.000 1.175 39 D HN 0.623 nan 8.370 nan 0.000 0.440 40 A N 3.206 126.048 122.820 0.037 0.000 1.845 40 A HA -0.155 4.166 4.320 0.001 0.000 0.215 40 A C 2.020 179.606 177.584 0.004 0.000 1.195 40 A CA 1.889 53.940 52.037 0.023 0.000 0.616 40 A CB -0.852 18.162 19.000 0.024 0.000 0.832 40 A HN 0.712 nan 8.150 nan 0.000 0.443 41 T N 0.190 114.738 114.554 -0.010 0.000 2.849 41 T HA -0.134 4.217 4.350 0.001 0.000 0.270 41 T C 1.753 176.434 174.700 -0.031 0.000 1.066 41 T CA 1.438 63.525 62.100 -0.022 0.000 1.130 41 T CB -0.349 68.500 68.868 -0.032 0.000 0.864 41 T HN 0.352 nan 8.240 nan 0.000 0.481 42 L N 0.666 121.864 121.223 -0.041 0.000 2.027 42 L HA 0.096 4.437 4.340 0.001 0.000 0.206 42 L C 2.126 178.987 176.870 -0.015 0.000 1.074 42 L CA 1.549 56.362 54.840 -0.045 0.000 0.745 42 L CB -0.528 41.492 42.059 -0.065 0.000 0.898 42 L HN 0.206 nan 8.230 nan 0.000 0.433 43 L N -1.108 120.115 121.223 -0.000 0.000 2.027 43 L HA -0.193 4.148 4.340 0.001 0.000 0.206 43 L C 2.446 179.314 176.870 -0.003 0.000 1.074 43 L CA 1.818 56.659 54.840 0.002 0.000 0.745 43 L CB -1.112 40.950 42.059 0.004 0.000 0.898 43 L HN 0.256 nan 8.230 nan 0.000 0.433 44 T N -0.362 114.190 114.554 -0.003 0.000 2.788 44 T HA -0.141 4.209 4.350 0.001 0.000 0.268 44 T C 1.752 176.448 174.700 -0.006 0.000 1.044 44 T CA 1.279 63.377 62.100 -0.003 0.000 1.139 44 T CB -0.205 68.662 68.868 -0.002 0.000 0.867 44 T HN 0.292 nan 8.240 nan 0.000 0.454 45 N N 0.795 119.488 118.700 -0.011 0.000 2.106 45 N HA -0.050 4.691 4.740 0.001 0.000 0.188 45 N C 2.082 177.586 175.510 -0.010 0.000 1.029 45 N CA 0.941 53.983 53.050 -0.013 0.000 0.848 45 N CB -0.296 38.179 38.487 -0.020 0.000 1.007 45 N HN 0.140 nan 8.380 nan 0.000 0.423 46 R N 1.316 121.811 120.500 -0.008 0.000 2.120 46 R HA 0.054 4.395 4.340 0.001 0.000 0.234 46 R C 1.914 178.213 176.300 -0.002 0.000 1.123 46 R CA 1.368 57.466 56.100 -0.004 0.000 0.975 46 R CB -0.750 29.551 30.300 0.000 0.000 0.866 46 R HN 0.231 nan 8.270 nan 0.000 0.446 47 A N 0.136 122.955 122.820 -0.003 0.000 1.930 47 A HA 0.228 4.549 4.320 0.001 0.000 0.217 47 A C 1.397 178.980 177.584 -0.001 0.000 1.175 47 A CA 1.040 53.076 52.037 -0.001 0.000 0.627 47 A CB -0.845 18.155 19.000 -0.001 0.000 0.815 47 A HN 0.457 nan 8.150 nan 0.000 0.443 51 G N 1.121 109.921 108.800 -0.000 0.000 2.179 51 G HA2 -0.276 3.685 3.960 0.001 0.000 0.257 51 G HA3 -0.276 3.685 3.960 0.001 0.000 0.257 51 G C 0.068 174.968 174.900 0.000 0.000 1.010 51 G CA 0.741 45.841 45.100 -0.000 0.000 0.736 51 G HN 0.240 nan 8.290 nan 0.000 0.513 52 L N 1.390 122.614 121.223 0.001 0.000 2.322 52 L HA 0.512 4.853 4.340 0.001 0.000 0.281 52 L C -1.588 175.284 176.870 0.002 0.000 1.014 52 L CA -2.428 52.413 54.840 0.002 0.000 0.815 52 L CB 2.117 44.178 42.059 0.003 0.000 1.247 52 L HN -0.053 nan 8.230 nan 0.000 0.421 53 P HA 0.235 nan 4.420 nan 0.000 0.271 53 P C -1.214 176.090 177.300 0.007 0.000 1.218 53 P CA -0.347 62.756 63.100 0.004 0.000 0.780 53 P CB 1.992 33.694 31.700 0.004 0.000 0.901 54 L N 1.897 123.125 121.223 0.008 0.000 2.565 54 L HA 0.470 4.811 4.340 0.001 0.000 0.261 54 L C -1.289 175.587 176.870 0.011 0.000 0.932 54 L CA 0.094 54.940 54.840 0.010 0.000 0.878 54 L CB 2.096 44.159 42.059 0.006 0.000 1.333 54 L HN 0.326 nan 8.230 nan 0.000 0.409 55 T N 5.844 120.408 114.554 0.016 0.000 2.906 55 T HA 0.600 4.951 4.350 0.001 0.000 0.302 55 T C -0.558 174.155 174.700 0.021 0.000 1.002 55 T CA -0.340 61.770 62.100 0.017 0.000 0.988 55 T CB 0.825 69.704 68.868 0.018 0.000 0.972 55 T HN 0.471 nan 8.240 nan 0.000 0.447 56 L N 4.106 125.341 121.223 0.021 0.000 2.334 56 L HA 0.697 5.038 4.340 0.001 0.000 0.277 56 L C 0.611 177.500 176.870 0.032 0.000 1.075 56 L CA -1.002 53.853 54.840 0.026 0.000 0.804 56 L CB 0.888 42.961 42.059 0.025 0.000 1.174 56 L HN 0.546 nan 8.230 nan 0.000 0.438 57 R N 2.075 122.600 120.500 0.041 0.000 2.686 57 R HA 0.594 4.935 4.340 0.001 0.000 0.286 57 R C -2.914 173.426 176.300 0.066 0.000 0.969 57 R CA -2.018 54.111 56.100 0.047 0.000 0.898 57 R CB 1.475 31.804 30.300 0.049 0.000 1.183 57 R HN 0.267 nan 8.270 nan 0.000 0.456 58 P HA -0.091 nan 4.420 nan 0.000 0.271 58 P C -1.042 176.339 177.300 0.135 0.000 1.220 58 P CA -0.132 63.020 63.100 0.088 0.000 0.768 58 P CB 0.401 32.132 31.700 0.051 0.000 0.848 59 Y N 3.683 124.008 120.300 0.042 0.000 2.620 59 Y HA 0.179 4.730 4.550 0.001 0.000 0.330 59 Y C -0.024 175.910 175.900 0.057 0.000 1.186 59 Y CA -0.253 57.884 58.100 0.062 0.000 1.467 59 Y CB 0.193 38.709 38.460 0.092 0.000 1.262 59 Y HN 0.372 nan 8.280 nan 0.000 0.550 60 S N 7.646 123.191 115.700 -0.258 0.000 2.389 60 S HA 0.303 4.774 4.470 0.001 0.000 0.201 60 S C -2.113 172.251 174.600 -0.393 0.000 1.422 60 S CA -1.168 56.809 58.200 -0.371 0.000 1.216 60 S CB 1.582 64.705 63.200 -0.129 0.000 1.130 60 S HN 0.609 nan 8.310 nan 0.000 0.465 61 P HA -0.138 nan 4.420 nan 0.000 0.217 61 P C 0.305 177.527 177.300 -0.131 0.000 1.148 61 P CA 1.157 64.070 63.100 -0.311 0.000 0.828 61 P CB -0.164 31.336 31.700 -0.333 0.000 0.783 62 N N -0.145 118.469 118.700 -0.144 0.000 2.482 62 N HA 0.084 4.825 4.740 0.001 0.000 0.220 62 N C -0.300 175.180 175.510 -0.050 0.000 1.255 62 N CA 0.323 53.326 53.050 -0.078 0.000 0.850 62 N CB -0.196 38.246 38.487 -0.075 0.000 1.127 62 N HN 0.100 nan 8.380 nan 0.000 0.475 63 S N -0.352 115.326 115.700 -0.037 0.000 2.607 63 S HA 0.556 5.027 4.470 0.001 0.000 0.273 63 S C -2.704 171.909 174.600 0.022 0.000 1.148 63 S CA -1.061 57.134 58.200 -0.008 0.000 0.833 63 S CB 1.964 65.159 63.200 -0.009 0.000 1.130 63 S HN -0.051 nan 8.310 nan 0.000 0.470 64 P HA 0.442 nan 4.420 nan 0.000 0.275 64 P C -1.023 176.314 177.300 0.062 0.000 1.227 64 P CA -0.293 62.832 63.100 0.041 0.000 0.781 64 P CB 0.336 32.055 31.700 0.031 0.000 0.906 65 A N 3.133 126.000 122.820 0.078 0.000 2.386 65 A HA 0.360 4.680 4.320 0.001 0.000 0.248 65 A C -0.165 177.464 177.584 0.074 0.000 1.082 65 A CA 0.039 52.133 52.037 0.096 0.000 0.789 65 A CB 0.022 19.084 19.000 0.103 0.000 1.025 65 A HN 0.473 nan 8.150 nan 0.000 0.490 66 Q N 1.178 121.023 119.800 0.076 0.000 2.285 66 Q HA 0.383 4.724 4.340 0.001 0.000 0.269 66 Q C -2.760 173.283 176.000 0.073 0.000 1.030 66 Q CA -2.172 53.670 55.803 0.065 0.000 0.788 66 Q CB 1.854 30.626 28.738 0.058 0.000 1.266 66 Q HN 0.549 nan 8.270 nan 0.000 0.438 67 P HA -0.123 nan 4.420 nan 0.000 0.261 67 P C -0.146 177.219 177.300 0.109 0.000 1.173 67 P CA 0.118 63.277 63.100 0.098 0.000 0.760 67 P CB 0.635 32.386 31.700 0.085 0.000 0.783 68 Q N 2.591 122.484 119.800 0.154 0.000 2.274 68 Q HA 0.105 4.446 4.340 0.001 0.000 0.280 68 Q C 0.293 176.386 176.000 0.155 0.000 1.047 68 Q CA 0.543 56.447 55.803 0.167 0.000 0.907 68 Q CB -0.076 28.804 28.738 0.237 0.000 1.171 68 Q HN 0.524 nan 8.270 nan 0.000 0.381 69 T N 0.426 115.039 114.554 0.098 0.000 2.913 69 T HA 0.700 5.051 4.350 0.001 0.000 0.287 69 T C 0.003 174.736 174.700 0.055 0.000 1.008 69 T CA -0.561 61.573 62.100 0.056 0.000 1.067 69 T CB 1.169 70.058 68.868 0.036 0.000 0.996 69 T HN 0.691 nan 8.240 nan 0.000 0.513 70 A N 0.852 123.677 122.820 0.007 0.000 2.548 70 A HA 0.507 4.827 4.320 0.001 0.000 0.247 70 A C 1.637 179.232 177.584 0.018 0.000 1.067 70 A CA 0.202 52.236 52.037 -0.006 0.000 0.757 70 A CB -1.432 17.540 19.000 -0.047 0.000 0.996 70 A HN 2.335 nan 8.150 nan 0.000 0.504 71 G N 1.619 110.439 108.800 0.034 0.000 2.157 71 G HA2 -0.079 3.881 3.960 0.001 0.000 0.239 71 G HA3 -0.079 3.881 3.960 0.001 0.000 0.239 71 G C 0.439 175.361 174.900 0.036 0.000 0.982 71 G CA 1.034 46.151 45.100 0.030 0.000 0.650 71 G HN 2.385 nan 8.290 nan 0.000 0.527 72 T N -1.791 112.796 114.554 0.055 0.000 2.901 72 T HA 0.855 5.206 4.350 0.001 0.000 0.293 72 T C -0.524 174.209 174.700 0.055 0.000 1.084 72 T CA -0.784 61.345 62.100 0.048 0.000 1.008 72 T CB 2.957 71.853 68.868 0.047 0.000 1.170 72 T HN 0.768 nan 8.240 nan 0.000 0.509 73 L N 0.209 121.451 121.223 0.032 0.000 2.469 73 L HA 0.614 4.955 4.340 0.001 0.000 0.256 73 L C -0.481 176.397 176.870 0.012 0.000 1.006 73 L CA -1.080 53.764 54.840 0.007 0.000 0.832 73 L CB 2.874 44.919 42.059 -0.023 0.000 1.421 73 L HN 0.785 nan 8.230 nan 0.000 0.410 74 T N 1.928 116.480 114.554 -0.004 0.000 2.867 74 T HA 0.632 4.983 4.350 0.001 0.000 0.282 74 T C -0.898 173.810 174.700 0.013 0.000 1.000 74 T CA -0.338 61.780 62.100 0.030 0.000 1.042 74 T CB 1.792 70.689 68.868 0.047 0.000 0.973 74 T HN 0.253 nan 8.240 nan 0.000 0.465 75 L N 3.547 124.812 121.223 0.069 0.000 2.356 75 L HA 0.652 4.993 4.340 0.001 0.000 0.277 75 L C -1.350 175.601 176.870 0.135 0.000 0.996 75 L CA -0.918 53.960 54.840 0.064 0.000 0.822 75 L CB 1.550 43.644 42.059 0.057 0.000 1.256 75 L HN 0.496 nan 8.230 nan 0.000 0.413 76 L N 8.421 129.697 121.223 0.088 0.000 2.321 76 L HA 0.600 4.941 4.340 0.001 0.000 0.272 76 L C -2.297 174.642 176.870 0.114 0.000 1.050 76 L CA -2.097 52.838 54.840 0.159 0.000 0.893 76 L CB 0.519 42.617 42.059 0.065 0.000 1.272 76 L HN 0.409 nan 8.230 nan 0.000 0.435 77 P HA 0.091 nan 4.420 nan 0.000 0.265 77 P C -1.100 176.271 177.300 0.118 0.000 1.193 77 P CA 0.108 63.274 63.100 0.110 0.000 0.765 77 P CB 1.279 33.034 31.700 0.093 0.000 0.823 78 V N 2.316 122.321 119.914 0.152 0.000 2.653 78 V HA 0.392 4.512 4.120 0.001 0.000 0.298 78 V C 0.221 176.473 176.094 0.265 0.000 1.097 78 V CA -1.025 61.385 62.300 0.183 0.000 0.908 78 V CB 1.647 33.554 31.823 0.141 0.000 1.024 78 V HN 0.744 nan 8.190 nan 0.000 0.435 79 A N 5.558 128.484 122.820 0.175 0.000 2.477 79 A HA 0.634 4.955 4.320 0.001 0.000 0.246 79 A C -0.032 177.616 177.584 0.107 0.000 1.078 79 A CA -0.003 52.097 52.037 0.106 0.000 0.770 79 A CB 0.126 19.163 19.000 0.061 0.000 1.011 79 A HN 0.831 nan 8.150 nan 0.000 0.494 80 L N 1.609 122.757 121.223 -0.125 0.000 2.464 80 L HA 0.241 4.582 4.340 0.001 0.000 0.264 80 L C 1.515 178.332 176.870 -0.087 0.000 1.199 80 L CA -0.349 54.298 54.840 -0.321 0.000 0.818 80 L CB 0.426 42.230 42.059 -0.425 0.000 1.102 80 L HN 0.804 nan 8.230 nan 0.000 0.473 81 R N 0.775 121.249 120.500 -0.043 0.000 2.223 81 R HA 0.359 4.699 4.340 0.001 0.000 0.198 81 R C -0.326 175.958 176.300 -0.026 0.000 0.984 81 R CA 0.375 56.476 56.100 0.000 0.000 1.018 81 R CB 0.361 30.694 30.300 0.055 0.000 0.945 81 R HN 0.710 nan 8.270 nan 0.000 0.479 82 A N -0.304 122.483 122.820 -0.056 0.000 2.609 82 A HA 0.682 5.003 4.320 0.001 0.000 0.291 82 A C -2.744 174.792 177.584 -0.081 0.000 1.096 82 A CA -1.639 50.366 52.037 -0.053 0.000 0.684 82 A CB 0.929 19.908 19.000 -0.035 0.000 1.282 82 A HN -0.127 nan 8.150 nan 0.000 0.412 83 P HA 0.354 nan 4.420 nan 0.000 0.270 83 P C -0.865 176.388 177.300 -0.079 0.000 1.227 83 P CA -0.107 62.950 63.100 -0.071 0.000 0.788 83 P CB 0.519 32.189 31.700 -0.050 0.000 0.926 84 V N 1.541 121.406 119.914 -0.083 0.000 2.448 84 V HA 0.403 4.524 4.120 0.001 0.000 0.295 84 V C -0.033 176.028 176.094 -0.054 0.000 1.025 84 V CA -0.219 62.034 62.300 -0.078 0.000 0.859 84 V CB 1.809 33.572 31.823 -0.100 0.000 0.988 84 V HN 0.470 nan 8.190 nan 0.000 0.431 85 T N 4.042 118.569 114.554 -0.046 0.000 2.815 85 T HA 0.595 4.946 4.350 0.001 0.000 0.289 85 T C 0.250 174.931 174.700 -0.031 0.000 1.000 85 T CA -0.231 61.849 62.100 -0.035 0.000 0.958 85 T CB 1.443 70.292 68.868 -0.032 0.000 0.944 85 T HN 0.980 nan 8.240 nan 0.000 0.442 86 A N 2.064 124.870 122.820 -0.024 0.000 2.567 86 A HA 0.485 4.805 4.320 0.001 0.000 0.240 86 A C 1.622 179.196 177.584 -0.018 0.000 1.053 86 A CA 0.728 52.755 52.037 -0.017 0.000 0.755 86 A CB -0.756 18.238 19.000 -0.009 0.000 0.978 86 A HN 1.724 nan 8.150 nan 0.000 0.507 87 G N 1.200 109.989 108.800 -0.018 0.000 2.199 87 G HA2 -0.222 3.739 3.960 0.001 0.000 0.254 87 G HA3 -0.222 3.739 3.960 0.001 0.000 0.254 87 G C 0.140 175.020 174.900 -0.034 0.000 0.982 87 G CA 0.619 45.707 45.100 -0.020 0.000 0.632 87 G HN 0.970 nan 8.290 nan 0.000 0.529 88 Q N 0.177 119.951 119.800 -0.043 0.000 2.341 88 Q HA 0.616 4.957 4.340 0.001 0.000 0.268 88 Q C 0.190 176.145 176.000 -0.076 0.000 1.013 88 Q CA -0.650 55.120 55.803 -0.054 0.000 0.798 88 Q CB 1.722 30.434 28.738 -0.043 0.000 1.253 88 Q HN 0.377 nan 8.270 nan 0.000 0.457 89 L N 1.731 122.889 121.223 -0.108 0.000 2.416 89 L HA 0.430 4.770 4.340 0.001 0.000 0.272 89 L C 0.040 176.851 176.870 -0.097 0.000 1.161 89 L CA -0.285 54.468 54.840 -0.144 0.000 0.845 89 L CB 0.637 42.553 42.059 -0.239 0.000 1.119 89 L HN 0.613 nan 8.230 nan 0.000 0.464 90 A N 2.791 125.561 122.820 -0.083 0.000 2.466 90 A HA 0.434 4.754 4.320 0.001 0.000 0.291 90 A C 0.658 178.216 177.584 -0.043 0.000 1.234 90 A CA -0.552 51.453 52.037 -0.054 0.000 0.752 90 A CB 1.164 20.136 19.000 -0.047 0.000 1.153 90 A HN 0.678 nan 8.150 nan 0.000 0.458 91 V N 0.414 120.307 119.914 -0.036 0.000 2.453 91 V HA -0.176 3.945 4.120 0.001 0.000 0.252 91 V C 2.018 178.123 176.094 0.019 0.000 1.068 91 V CA 2.940 65.225 62.300 -0.025 0.000 1.070 91 V CB -1.545 30.270 31.823 -0.012 0.000 0.664 91 V HN 0.922 nan 8.190 nan 0.000 0.461 92 E N 0.674 120.902 120.200 0.048 0.000 2.333 92 E HA -0.220 4.131 4.350 0.001 0.000 0.198 92 E C 1.730 178.422 176.600 0.153 0.000 1.007 92 E CA 1.511 57.983 56.400 0.120 0.000 0.845 92 E CB -1.302 28.435 29.700 0.062 0.000 0.766 92 E HN 0.893 nan 8.360 nan 0.000 0.507 93 N N -0.600 118.140 118.700 0.068 0.000 2.398 93 N HA 0.099 4.839 4.740 0.001 0.000 0.188 93 N C 1.896 177.454 175.510 0.081 0.000 1.122 93 N CA 0.185 53.287 53.050 0.087 0.000 0.866 93 N CB 0.314 38.813 38.487 0.020 0.000 0.970 93 N HN 0.422 nan 8.380 nan 0.000 0.462 94 G N 0.237 109.015 108.800 -0.037 0.000 2.443 94 G HA2 -0.210 3.751 3.960 0.001 0.000 0.219 94 G HA3 -0.210 3.751 3.960 0.001 0.000 0.219 94 G C 1.145 175.900 174.900 -0.243 0.000 1.131 94 G CA 0.533 45.518 45.100 -0.192 0.000 0.775 94 G HN 0.459 nan 8.290 nan 0.000 0.547 95 H N -1.295 117.774 119.070 -0.001 0.000 2.428 95 H HA -0.061 4.495 4.556 0.001 0.000 0.296 95 H C 2.137 177.477 175.328 0.020 0.000 1.062 95 H CA 1.231 57.283 56.048 0.007 0.000 1.350 95 H CB -0.174 29.606 29.762 0.031 0.000 1.403 95 H HN 0.490 nan 8.280 nan 0.000 0.533 96 Y N 2.282 122.613 120.300 0.052 0.000 2.114 96 Y HA -0.225 4.325 4.550 0.001 0.000 0.284 96 Y C 2.416 178.288 175.900 -0.047 0.000 1.143 96 Y CA 1.203 59.309 58.100 0.009 0.000 1.135 96 Y CB -0.711 37.748 38.460 -0.002 0.000 0.980 96 Y HN -0.150 nan 8.280 nan 0.000 0.499 97 V N -0.188 119.576 119.914 -0.250 0.000 2.219 97 V HA -0.370 3.751 4.120 0.001 0.000 0.248 97 V C 2.441 178.281 176.094 -0.424 0.000 1.053 97 V CA 2.195 64.246 62.300 -0.416 0.000 1.009 97 V CB -1.266 30.378 31.823 -0.298 0.000 0.636 97 V HN 0.391 nan 8.190 nan 0.000 0.445 98 V N -0.138 119.560 119.914 -0.360 0.000 2.568 98 V HA -0.297 3.823 4.120 0.001 0.000 0.253 98 V C 2.447 178.435 176.094 -0.176 0.000 1.072 98 V CA 2.272 64.372 62.300 -0.333 0.000 1.084 98 V CB -0.625 31.086 31.823 -0.187 0.000 0.676 98 V HN 0.689 nan 8.190 nan 0.000 0.469 99 E N 0.188 120.308 120.200 -0.133 0.000 2.152 99 E HA -0.187 4.164 4.350 0.001 0.000 0.192 99 E C 2.289 178.833 176.600 -0.093 0.000 0.983 99 E CA 1.507 57.879 56.400 -0.048 0.000 0.818 99 E CB -0.001 29.696 29.700 -0.005 0.000 0.758 99 E HN 0.814 nan 8.360 nan 0.000 0.467 100 T N -1.048 113.357 114.554 -0.249 0.000 2.904 100 T HA -0.048 4.303 4.350 0.001 0.000 0.267 100 T C 2.015 176.668 174.700 -0.079 0.000 1.059 100 T CA 0.565 62.543 62.100 -0.204 0.000 1.137 100 T CB -0.301 68.355 68.868 -0.353 0.000 0.879 100 T HN 0.107 nan 8.240 nan 0.000 0.467 101 L N 0.984 122.121 121.223 -0.143 0.000 2.056 101 L HA 0.078 4.419 4.340 0.001 0.000 0.207 101 L C 3.387 180.421 176.870 0.273 0.000 1.078 101 L CA 1.248 56.062 54.840 -0.043 0.000 0.749 101 L CB -0.910 40.703 42.059 -0.743 0.000 0.901 101 L HN 0.380 nan 8.230 nan 0.000 0.433 102 A N 0.363 123.348 122.820 0.275 0.000 1.858 102 A HA -0.257 4.063 4.320 0.001 0.000 0.216 102 A C 2.366 180.102 177.584 0.254 0.000 1.190 102 A CA 1.902 54.197 52.037 0.430 0.000 0.617 102 A CB -0.513 18.685 19.000 0.329 0.000 0.827 102 A HN 0.270 nan 8.150 nan 0.000 0.443 103 R N 0.190 120.786 120.500 0.160 0.000 2.083 103 R HA -0.078 4.262 4.340 0.001 0.000 0.237 103 R C 2.178 178.570 176.300 0.154 0.000 1.137 103 R CA 2.161 58.341 56.100 0.133 0.000 0.951 103 R CB -0.994 29.366 30.300 0.100 0.000 0.851 103 R HN 0.407 nan 8.270 nan 0.000 0.434 104 A N -0.429 122.474 122.820 0.138 0.000 1.933 104 A HA -0.183 4.137 4.320 0.001 0.000 0.218 104 A C 2.668 180.284 177.584 0.053 0.000 1.175 104 A CA 1.612 53.709 52.037 0.101 0.000 0.628 104 A CB -1.343 17.671 19.000 0.022 0.000 0.814 104 A HN 0.608 nan 8.150 nan 0.000 0.444 105 C N -0.142 119.247 119.300 0.148 0.000 2.442 105 C HA -0.124 4.336 4.460 0.001 0.000 0.279 105 C C 2.324 177.248 174.990 -0.111 0.000 1.237 105 C CA 1.600 60.640 59.018 0.036 0.000 1.722 105 C CB -1.237 26.790 27.740 0.478 0.000 2.056 105 C HN 0.670 nan 8.230 nan 0.000 0.469 106 D N 0.172 120.590 120.400 0.029 0.000 2.182 106 D HA -0.033 4.607 4.640 0.001 0.000 0.201 106 D C 2.291 178.550 176.300 -0.067 0.000 0.986 106 D CA 1.634 55.630 54.000 -0.007 0.000 0.847 106 D CB -0.938 39.884 40.800 0.037 0.000 0.942 106 D HN 0.689 nan 8.370 nan 0.000 0.467 107 G N 0.302 109.083 108.800 -0.032 0.000 2.440 107 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 107 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 107 G C 1.913 176.693 174.900 -0.200 0.000 1.154 107 G CA 0.992 46.007 45.100 -0.141 0.000 0.767 107 G HN 0.334 nan 8.290 nan 0.000 0.552 108 C N 0.127 119.320 119.300 -0.178 0.000 2.446 108 C HA 0.136 4.597 4.460 0.001 0.000 0.277 108 C C 2.885 177.731 174.990 -0.241 0.000 1.275 108 C CA 0.359 59.197 59.018 -0.300 0.000 1.727 108 C CB -1.019 26.222 27.740 -0.831 0.000 2.010 108 C HN 0.422 nan 8.230 nan 0.000 0.486 109 L N 1.270 122.344 121.223 -0.249 0.000 2.191 109 L HA -0.104 4.237 4.340 0.001 0.000 0.212 109 L C 1.416 178.267 176.870 -0.031 0.000 1.103 109 L CA 1.201 56.011 54.840 -0.050 0.000 0.769 109 L CB -0.498 41.560 42.059 -0.002 0.000 0.908 109 L HN 0.463 nan 8.230 nan 0.000 0.438 110 N N -0.157 118.497 118.700 -0.077 0.000 2.235 110 N HA 0.114 4.855 4.740 0.001 0.000 0.209 110 N C 1.286 176.742 175.510 -0.089 0.000 1.122 110 N CA 0.841 53.850 53.050 -0.069 0.000 0.845 110 N CB 0.966 39.406 38.487 -0.079 0.000 1.004 110 N HN 0.304 nan 8.380 nan 0.000 0.499 111 G N 0.964 109.709 108.800 -0.091 0.000 2.184 111 G HA2 -0.345 3.616 3.960 0.001 0.000 0.264 111 G HA3 -0.345 3.616 3.960 0.001 0.000 0.264 111 G C 0.930 175.739 174.900 -0.151 0.000 0.975 111 G CA 0.529 45.579 45.100 -0.083 0.000 0.642 111 G HN 0.416 nan 8.290 nan 0.000 0.536 112 E N -1.065 118.949 120.200 -0.309 0.000 2.077 112 E HA 0.049 4.399 4.350 0.001 0.000 0.193 112 E C 0.297 176.554 176.600 -0.573 0.000 0.989 112 E CA 0.904 56.966 56.400 -0.562 0.000 0.800 112 E CB 0.007 29.055 29.700 -1.087 0.000 0.746 112 E HN 0.534 nan 8.360 nan 0.000 0.452 113 F N -1.499 118.410 119.950 -0.068 0.000 2.522 113 F HA 0.418 4.946 4.527 0.001 0.000 0.324 113 F C 0.755 176.515 175.800 -0.067 0.000 1.077 113 F CA -0.884 57.062 58.000 -0.090 0.000 0.944 113 F CB 1.298 40.208 39.000 -0.150 0.000 1.175 113 F HN -0.215 nan 8.300 nan 0.000 0.468 114 A N 1.312 124.223 122.820 0.152 0.000 2.167 114 A HA 0.619 4.940 4.320 0.001 0.000 0.214 114 A C 0.681 178.301 177.584 0.060 0.000 1.151 114 A CA 1.117 53.198 52.037 0.074 0.000 0.735 114 A CB -0.391 18.637 19.000 0.047 0.000 0.802 114 A HN 1.027 nan 8.150 nan 0.000 0.467 115 A N -2.070 120.785 122.820 0.058 0.000 2.522 115 A HA 0.543 4.864 4.320 0.001 0.000 0.291 115 A C -1.894 175.678 177.584 -0.020 0.000 1.039 115 A CA -0.460 51.600 52.037 0.039 0.000 0.643 115 A CB 0.129 19.121 19.000 -0.012 0.000 1.310 115 A HN 0.989 nan 8.150 nan 0.000 0.436 116 L N 0.697 121.916 121.223 -0.007 0.000 2.362 116 L HA 0.876 5.217 4.340 0.001 0.000 0.275 116 L C -1.663 175.150 176.870 -0.095 0.000 0.998 116 L CA -0.487 54.299 54.840 -0.091 0.000 0.820 116 L CB 1.285 43.270 42.059 -0.123 0.000 1.270 116 L HN 0.509 nan 8.230 nan 0.000 0.415 117 I N 3.937 124.451 120.570 -0.093 0.000 2.411 117 I HA 0.424 4.594 4.170 0.001 0.000 0.284 117 I C -0.012 176.091 176.117 -0.025 0.000 1.012 117 I CA -0.189 61.075 61.300 -0.060 0.000 1.119 117 I CB 1.861 39.863 38.000 0.004 0.000 1.261 117 I HN 0.694 nan 8.210 nan 0.000 0.448 118 T N 2.163 116.660 114.554 -0.095 0.000 2.799 118 T HA 0.783 5.134 4.350 0.001 0.000 0.286 118 T C 0.425 175.012 174.700 -0.188 0.000 0.973 118 T CA -0.780 61.317 62.100 -0.005 0.000 1.035 118 T CB 1.439 70.387 68.868 0.133 0.000 0.932 118 T HN 0.641 nan 8.240 nan 0.000 0.469 119 G N 2.792 111.575 108.800 -0.029 0.000 2.547 119 G HA2 0.626 4.587 3.960 0.001 0.000 0.291 119 G HA3 0.626 4.587 3.960 0.001 0.000 0.291 119 G C -2.537 172.382 174.900 0.032 0.000 1.211 119 G CA -1.920 43.116 45.100 -0.107 0.000 0.950 119 G HN 0.699 nan 8.290 nan 0.000 0.504 120 P HA 0.193 nan 4.420 nan 0.000 0.268 120 P C -0.154 177.159 177.300 0.021 0.000 1.205 120 P CA 0.133 63.275 63.100 0.070 0.000 0.771 120 P CB 1.257 33.045 31.700 0.147 0.000 0.858 121 V N 0.167 120.049 119.914 -0.052 0.000 2.914 121 V HA 0.493 4.614 4.120 0.001 0.000 0.314 121 V C -0.555 175.497 176.094 -0.070 0.000 1.084 121 V CA -0.797 61.406 62.300 -0.162 0.000 0.963 121 V CB 2.086 33.622 31.823 -0.479 0.000 1.025 121 V HN 0.649 nan 8.190 nan 0.000 0.432 122 H N 3.024 121.996 119.070 -0.162 0.000 2.623 122 H HA 0.400 4.957 4.556 0.001 0.000 0.299 122 H C 0.656 175.884 175.328 -0.166 0.000 1.052 122 H CA -0.087 55.895 56.048 -0.110 0.000 1.231 122 H CB 1.827 31.540 29.762 -0.081 0.000 1.389 122 H HN 1.024 nan 8.280 nan 0.000 0.469 123 K N 3.163 123.434 120.400 -0.216 0.000 2.057 123 K HA -0.096 4.225 4.320 0.001 0.000 0.206 123 K C 1.826 178.417 176.600 -0.016 0.000 1.050 123 K CA 1.293 57.540 56.287 -0.067 0.000 0.935 123 K CB -0.217 32.338 32.500 0.091 0.000 0.715 123 K HN 0.774 nan 8.250 nan 0.000 0.439 124 G N 1.144 109.910 108.800 -0.056 0.000 2.553 124 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 124 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 124 G C 1.458 176.472 174.900 0.190 0.000 1.195 124 G CA 1.135 46.321 45.100 0.145 0.000 0.779 124 G HN 0.298 nan 8.290 nan 0.000 0.577 125 V N 0.941 121.039 119.914 0.308 0.000 2.720 125 V HA -0.065 4.056 4.120 0.001 0.000 0.256 125 V C 2.659 178.721 176.094 -0.054 0.000 1.082 125 V CA 1.573 63.888 62.300 0.024 0.000 1.101 125 V CB -0.262 31.489 31.823 -0.120 0.000 0.693 125 V HN 0.478 nan 8.190 nan 0.000 0.479 126 I N 0.136 120.649 120.570 -0.096 0.000 2.277 126 I HA -0.186 3.984 4.170 0.001 0.000 0.243 126 I C 2.193 178.236 176.117 -0.124 0.000 1.094 126 I CA 2.002 63.172 61.300 -0.218 0.000 1.393 126 I CB -0.617 37.112 38.000 -0.452 0.000 1.078 126 I HN 0.376 nan 8.210 nan 0.000 0.417 127 N N 0.872 119.551 118.700 -0.035 0.000 2.166 127 N HA -0.192 4.549 4.740 0.001 0.000 0.186 127 N C 1.279 176.789 175.510 -0.001 0.000 1.019 127 N CA 1.125 54.183 53.050 0.013 0.000 0.856 127 N CB -0.050 38.465 38.487 0.047 0.000 0.993 127 N HN 0.254 nan 8.380 nan 0.000 0.426 128 D N 0.745 121.143 120.400 -0.003 0.000 2.221 128 D HA -0.092 4.548 4.640 0.001 0.000 0.204 128 D C 1.133 177.427 176.300 -0.010 0.000 0.982 128 D CA 0.610 54.610 54.000 -0.000 0.000 0.857 128 D CB -0.147 40.653 40.800 0.001 0.000 0.934 128 D HN 0.280 nan 8.370 nan 0.000 0.475 129 A N -0.350 122.441 122.820 -0.049 0.000 2.411 129 A HA 0.457 4.778 4.320 0.001 0.000 0.251 129 A C 1.492 179.067 177.584 -0.015 0.000 1.317 129 A CA 0.593 52.601 52.037 -0.048 0.000 0.904 129 A CB -0.463 18.409 19.000 -0.214 0.000 0.993 129 A HN 0.171 nan 8.150 nan 0.000 0.504 130 G N -0.235 108.568 108.800 0.004 0.000 2.249 130 G HA2 -0.238 3.723 3.960 0.001 0.000 0.273 130 G HA3 -0.238 3.723 3.960 0.001 0.000 0.273 130 G C -0.082 174.837 174.900 0.032 0.000 1.036 130 G CA 0.576 45.697 45.100 0.034 0.000 0.824 130 G HN 0.583 nan 8.290 nan 0.000 0.504 131 I N 0.484 121.048 120.570 -0.011 0.000 2.355 131 I HA 0.295 4.465 4.170 0.001 0.000 0.288 131 I C -2.187 173.977 176.117 0.077 0.000 0.999 131 I CA -2.599 58.707 61.300 0.010 0.000 1.163 131 I CB 2.110 40.053 38.000 -0.096 0.000 1.316 131 I HN -0.167 nan 8.210 nan 0.000 0.454 132 P HA 0.065 nan 4.420 nan 0.000 0.267 132 P C -0.897 176.547 177.300 0.239 0.000 1.209 132 P CA 0.295 63.471 63.100 0.126 0.000 0.763 132 P CB 0.135 31.887 31.700 0.087 0.000 0.816 133 F N 2.679 122.637 119.950 0.013 0.000 3.358 133 F HA 0.129 4.657 4.527 0.001 0.000 0.396 133 F C 1.195 177.000 175.800 0.007 0.000 1.225 133 F CA -0.269 57.742 58.000 0.019 0.000 1.280 133 F CB 0.376 39.364 39.000 -0.019 0.000 2.012 133 F HN 0.244 nan 8.300 nan 0.000 0.685 134 T N 0.210 114.634 114.554 -0.217 0.000 2.915 134 T HA 0.453 4.804 4.350 0.001 0.000 0.269 134 T C 0.860 175.396 174.700 -0.274 0.000 1.071 134 T CA 0.930 62.925 62.100 -0.174 0.000 1.132 134 T CB -0.121 68.666 68.868 -0.134 0.000 0.878 134 T HN 1.064 nan 8.240 nan 0.000 0.479 135 G N -1.481 106.912 108.800 -0.679 0.000 2.340 135 G HA2 0.307 4.268 3.960 0.001 0.000 0.298 135 G HA3 0.307 4.268 3.960 0.001 0.000 0.298 135 G C -0.118 174.312 174.900 -0.783 0.000 1.498 135 G CA -0.101 44.674 45.100 -0.542 0.000 0.847 135 G HN 0.228 nan 8.290 nan 0.000 0.594 136 H N -0.605 118.319 119.070 -0.243 0.000 2.290 136 H HA -0.169 4.387 4.556 0.001 0.000 0.298 136 H C 2.759 178.067 175.328 -0.032 0.000 1.087 136 H CA 2.696 58.762 56.048 0.030 0.000 1.291 136 H CB 0.367 30.240 29.762 0.185 0.000 1.369 136 H HN 0.595 nan 8.280 nan 0.000 0.492 137 T N -1.421 113.195 114.554 0.103 0.000 3.023 137 T HA -0.051 4.300 4.350 0.001 0.000 0.266 137 T C 1.614 176.366 174.700 0.088 0.000 1.093 137 T CA 1.148 63.334 62.100 0.143 0.000 1.129 137 T CB 0.017 68.937 68.868 0.087 0.000 0.899 137 T HN 0.317 nan 8.240 nan 0.000 0.491 138 E N 0.371 120.546 120.200 -0.041 0.000 2.204 138 E HA 0.106 4.456 4.350 0.001 0.000 0.194 138 E C 1.416 177.955 176.600 -0.100 0.000 0.989 138 E CA 0.686 57.039 56.400 -0.079 0.000 0.824 138 E CB -0.547 29.065 29.700 -0.146 0.000 0.756 138 E HN 0.704 nan 8.360 nan 0.000 0.477 139 F N -0.109 119.631 119.950 -0.351 0.000 2.102 139 F HA -0.207 4.321 4.527 0.001 0.000 0.298 139 F C 1.453 177.132 175.800 -0.201 0.000 1.105 139 F CA 1.322 59.110 58.000 -0.354 0.000 1.239 139 F CB -0.072 38.645 39.000 -0.470 0.000 0.991 139 F HN -0.032 nan 8.300 nan 0.000 0.474 140 F N 0.925 121.050 119.950 0.291 0.000 2.206 140 F HA -0.050 4.477 4.527 0.001 0.000 0.298 140 F C 2.523 178.352 175.800 0.049 0.000 1.090 140 F CA 1.354 59.488 58.000 0.224 0.000 1.323 140 F CB -1.256 37.950 39.000 0.345 0.000 1.028 140 F HN 0.111 nan 8.300 nan 0.000 0.492 141 E N 0.522 120.819 120.200 0.161 0.000 2.058 141 E HA -0.274 4.077 4.350 0.001 0.000 0.194 141 E C 2.223 178.825 176.600 0.002 0.000 0.997 141 E CA 1.633 58.067 56.400 0.057 0.000 0.801 141 E CB -0.161 29.552 29.700 0.021 0.000 0.746 141 E HN 0.546 nan 8.360 nan 0.000 0.450 142 E N 0.327 120.486 120.200 -0.068 0.000 2.046 142 E HA -0.177 4.174 4.350 0.001 0.000 0.190 142 E C 2.314 178.839 176.600 -0.125 0.000 0.982 142 E CA 0.454 56.789 56.400 -0.109 0.000 0.800 142 E CB -0.062 29.541 29.700 -0.160 0.000 0.756 142 E HN 0.101 nan 8.360 nan 0.000 0.449 143 R N 0.336 120.700 120.500 -0.227 0.000 2.200 143 R HA -0.085 4.255 4.340 0.001 0.000 0.234 143 R C 1.771 178.064 176.300 -0.012 0.000 1.127 143 R CA 1.575 57.565 56.100 -0.184 0.000 0.989 143 R CB -0.025 30.084 30.300 -0.318 0.000 0.869 143 R HN 0.127 nan 8.270 nan 0.000 0.459 144 S N -0.763 114.974 115.700 0.061 0.000 2.582 144 S HA 0.106 4.577 4.470 0.001 0.000 0.234 144 S C -0.002 174.631 174.600 0.056 0.000 0.961 144 S CA -0.446 57.821 58.200 0.111 0.000 0.953 144 S CB 0.723 64.062 63.200 0.232 0.000 0.800 144 S HN 0.194 nan 8.310 nan 0.000 0.471 145 Q N 0.583 120.393 119.800 0.017 0.000 2.435 145 Q HA -0.169 4.172 4.340 0.001 0.000 0.286 145 Q C 0.260 176.264 176.000 0.006 0.000 1.229 145 Q CA 0.879 56.684 55.803 0.005 0.000 0.884 145 Q CB -2.524 26.218 28.738 0.007 0.000 1.245 145 Q HN 0.877 nan 8.270 nan 0.000 0.488 146 A N 0.212 123.036 122.820 0.006 0.000 2.492 146 A HA 0.182 4.502 4.320 0.001 0.000 0.254 146 A C 1.259 178.837 177.584 -0.010 0.000 1.091 146 A CA 0.501 52.536 52.037 -0.004 0.000 0.768 146 A CB 0.437 19.432 19.000 -0.009 0.000 1.028 146 A HN 0.381 nan 8.150 nan 0.000 0.498 147 K N 1.360 121.752 120.400 -0.013 0.000 2.057 147 K HA -0.134 4.187 4.320 0.001 0.000 0.207 147 K C 0.638 177.232 176.600 -0.010 0.000 1.049 147 K CA 1.952 58.231 56.287 -0.013 0.000 0.931 147 K CB -0.061 32.429 32.500 -0.016 0.000 0.714 147 K HN 0.763 nan 8.250 nan 0.000 0.440 148 K N -0.502 119.891 120.400 -0.011 0.000 2.578 148 K HA 0.206 4.526 4.320 0.001 0.000 0.269 148 K C -1.475 175.120 176.600 -0.007 0.000 0.941 148 K CA -0.887 55.397 56.287 -0.005 0.000 0.847 148 K CB 1.934 34.434 32.500 0.001 0.000 1.397 148 K HN -0.077 nan 8.250 nan 0.000 0.422 149 V N -0.012 119.902 119.914 -0.001 0.000 2.815 149 V HA 0.843 4.963 4.120 0.001 0.000 0.314 149 V C -0.562 175.536 176.094 0.008 0.000 1.064 149 V CA -0.659 61.640 62.300 -0.002 0.000 0.952 149 V CB 1.513 33.335 31.823 -0.001 0.000 1.020 149 V HN 0.554 nan 8.190 nan 0.000 0.439 154 A N 2.186 125.019 122.820 0.023 0.000 2.430 154 A HA 0.931 5.251 4.320 0.001 0.000 0.300 154 A C 0.080 177.686 177.584 0.036 0.000 1.124 154 A CA 0.245 52.303 52.037 0.036 0.000 0.766 154 A CB 1.870 20.912 19.000 0.070 0.000 1.328 154 A HN 0.916 nan 8.150 nan 0.000 0.424 155 T N -3.085 111.494 114.554 0.041 0.000 3.748 155 T HA 0.512 4.863 4.350 0.001 0.000 0.281 155 T C 0.426 175.154 174.700 0.047 0.000 0.977 155 T CA 1.517 63.642 62.100 0.041 0.000 1.056 155 T CB -0.272 68.617 68.868 0.036 0.000 1.138 155 T HN 2.311 nan 8.240 nan 0.000 0.498 156 E N -1.426 118.808 120.200 0.056 0.000 2.808 156 E HA -0.276 4.075 4.350 0.001 0.000 0.263 156 E C 0.655 177.283 176.600 0.046 0.000 1.151 156 E CA 2.984 59.419 56.400 0.057 0.000 0.750 156 E CB -2.557 27.177 29.700 0.058 0.000 1.357 156 E HN 1.482 nan 8.360 nan 0.000 0.439 157 E N -2.599 117.625 120.200 0.041 0.000 2.652 157 E HA 0.626 4.977 4.350 0.001 0.000 0.197 157 E C 0.709 177.329 176.600 0.034 0.000 0.936 157 E CA 0.718 57.140 56.400 0.036 0.000 1.638 157 E CB 0.503 30.226 29.700 0.039 0.000 1.884 157 E HN 1.396 nan 8.360 nan 0.000 1.005 158 L N 1.230 122.476 121.223 0.038 0.000 2.431 158 L HA 0.715 5.055 4.340 0.001 0.000 0.266 158 L C -1.384 175.500 176.870 0.023 0.000 0.978 158 L CA -0.744 54.120 54.840 0.041 0.000 0.822 158 L CB 2.319 44.426 42.059 0.080 0.000 1.310 158 L HN 0.170 nan 8.230 nan 0.000 0.409 159 R N 4.230 124.725 120.500 -0.008 0.000 2.439 159 R HA 0.753 5.094 4.340 0.001 0.000 0.310 159 R C -1.536 174.747 176.300 -0.028 0.000 0.955 159 R CA -0.856 55.221 56.100 -0.039 0.000 0.853 159 R CB 2.171 32.389 30.300 -0.137 0.000 1.171 159 R HN 0.419 nan 8.270 nan 0.000 0.449 160 V N 2.565 122.475 119.914 -0.007 0.000 2.407 160 V HA 0.525 4.645 4.120 0.001 0.000 0.291 160 V C -0.160 175.920 176.094 -0.024 0.000 1.018 160 V CA -0.734 61.569 62.300 0.005 0.000 0.842 160 V CB 1.579 33.427 31.823 0.043 0.000 0.996 160 V HN 0.913 nan 8.190 nan 0.000 0.426 161 A N 5.980 128.778 122.820 -0.037 0.000 2.306 161 A HA 0.950 5.271 4.320 0.001 0.000 0.330 161 A C -0.844 176.720 177.584 -0.034 0.000 1.146 161 A CA -0.583 51.434 52.037 -0.034 0.000 0.827 161 A CB 0.952 19.929 19.000 -0.038 0.000 1.178 161 A HN 0.787 nan 8.150 nan 0.000 0.490 162 L N 1.475 122.682 121.223 -0.028 0.000 2.333 162 L HA 0.499 4.840 4.340 0.001 0.000 0.280 162 L C 1.262 178.132 176.870 0.000 0.000 1.004 162 L CA -0.604 54.222 54.840 -0.023 0.000 0.820 162 L CB 1.911 43.949 42.059 -0.034 0.000 1.247 162 L HN 0.890 nan 8.230 nan 0.000 0.416 163 A N 1.946 124.774 122.820 0.013 0.000 1.930 163 A HA 0.005 4.325 4.320 0.001 0.000 0.217 163 A C 0.977 178.584 177.584 0.039 0.000 1.175 163 A CA 1.714 53.767 52.037 0.027 0.000 0.627 163 A CB -0.227 18.796 19.000 0.038 0.000 0.815 163 A HN 0.720 nan 8.150 nan 0.000 0.443 164 T N -4.105 110.482 114.554 0.056 0.000 2.933 164 T HA 0.521 4.872 4.350 0.001 0.000 0.305 164 T C 0.205 174.938 174.700 0.055 0.000 1.092 164 T CA 0.179 62.314 62.100 0.057 0.000 1.008 164 T CB 1.733 70.644 68.868 0.072 0.000 1.102 164 T HN 0.389 nan 8.240 nan 0.000 0.469 165 T N 0.401 114.962 114.554 0.010 0.000 3.074 165 T HA 0.277 4.628 4.350 0.001 0.000 0.182 165 T C 0.249 174.840 174.700 -0.182 0.000 0.747 165 T CA -0.062 61.988 62.100 -0.082 0.000 1.884 165 T CB -0.877 67.879 68.868 -0.187 0.000 2.388 165 T HN 0.783 nan 8.240 nan 0.000 0.421 166 H N 1.345 120.444 119.070 0.048 0.000 3.067 166 H HA 0.686 5.243 4.556 0.001 0.000 0.265 166 H C -0.981 174.330 175.328 -0.028 0.000 1.234 166 H CA -0.432 55.587 56.048 -0.048 0.000 1.452 166 H CB -0.080 29.655 29.762 -0.045 0.000 1.527 166 H HN 0.141 nan 8.280 nan 0.000 0.486 167 L N 4.200 125.440 121.223 0.029 0.000 2.506 167 L HA 0.426 4.767 4.340 0.001 0.000 0.257 167 L C -2.390 174.475 176.870 -0.008 0.000 0.964 167 L CA -2.204 52.647 54.840 0.018 0.000 0.836 167 L CB 2.048 44.116 42.059 0.015 0.000 1.384 167 L HN 0.351 nan 8.230 nan 0.000 0.410 168 P HA 0.122 nan 4.420 nan 0.000 0.271 168 P C 0.896 178.170 177.300 -0.043 0.000 1.216 168 P CA -0.429 62.657 63.100 -0.024 0.000 0.776 168 P CB 0.564 32.252 31.700 -0.020 0.000 0.881 169 L N 4.347 125.537 121.223 -0.056 0.000 2.089 169 L HA -0.224 4.116 4.340 0.001 0.000 0.213 169 L C 1.989 178.792 176.870 -0.112 0.000 1.079 169 L CA 2.229 57.006 54.840 -0.104 0.000 0.758 169 L CB -0.631 41.374 42.059 -0.089 0.000 0.891 169 L HN 0.501 nan 8.230 nan 0.000 0.433 170 R N -1.198 119.259 120.500 -0.072 0.000 2.285 170 R HA -0.104 4.237 4.340 0.001 0.000 0.213 170 R C 1.066 177.333 176.300 -0.055 0.000 1.068 170 R CA 1.409 57.472 56.100 -0.062 0.000 1.004 170 R CB -0.382 29.893 30.300 -0.041 0.000 0.873 170 R HN 0.355 nan 8.270 nan 0.000 0.467 171 D N 0.628 120.997 120.400 -0.052 0.000 2.367 171 D HA 0.122 4.763 4.640 0.001 0.000 0.207 171 D C 1.807 178.084 176.300 -0.040 0.000 1.034 171 D CA 0.195 54.172 54.000 -0.037 0.000 0.861 171 D CB 0.182 40.969 40.800 -0.022 0.000 0.943 171 D HN 0.255 nan 8.370 nan 0.000 0.515 172 I N 1.831 122.361 120.570 -0.067 0.000 2.127 172 I HA -0.297 3.873 4.170 0.001 0.000 0.241 172 I C 2.652 178.742 176.117 -0.045 0.000 1.075 172 I CA 1.196 62.459 61.300 -0.063 0.000 1.334 172 I CB -0.361 37.547 38.000 -0.153 0.000 1.040 172 I HN -0.082 nan 8.210 nan 0.000 0.405 173 A N 0.950 123.730 122.820 -0.066 0.000 1.894 173 A HA -0.335 3.985 4.320 0.001 0.000 0.220 173 A C 1.945 179.518 177.584 -0.018 0.000 1.237 173 A CA 2.706 54.719 52.037 -0.040 0.000 0.660 173 A CB -0.935 18.038 19.000 -0.046 0.000 0.835 173 A HN 0.460 nan 8.150 nan 0.000 0.461 174 D N -0.641 119.748 120.400 -0.019 0.000 2.317 174 D HA 0.152 4.792 4.640 0.001 0.000 0.211 174 D C 2.014 178.312 176.300 -0.003 0.000 0.966 174 D CA 1.072 55.066 54.000 -0.010 0.000 0.876 174 D CB -0.310 40.483 40.800 -0.011 0.000 0.927 174 D HN 0.487 nan 8.370 nan 0.000 0.519 175 A N 0.620 123.438 122.820 -0.003 0.000 2.014 175 A HA -0.017 4.303 4.320 0.001 0.000 0.218 175 A C 1.428 179.020 177.584 0.014 0.000 1.163 175 A CA 0.246 52.287 52.037 0.006 0.000 0.652 175 A CB -0.292 18.713 19.000 0.008 0.000 0.808 175 A HN 0.163 nan 8.150 nan 0.000 0.449 176 I N 2.571 123.151 120.570 0.016 0.000 2.243 176 I HA 0.086 4.257 4.170 0.001 0.000 0.297 176 I C 0.604 176.734 176.117 0.020 0.000 1.161 176 I CA -0.248 61.067 61.300 0.025 0.000 1.298 176 I CB 0.103 38.124 38.000 0.035 0.000 1.475 176 I HN 0.295 nan 8.210 nan 0.000 0.561 177 T N 2.337 116.903 114.554 0.020 0.000 2.936 177 T HA 0.405 4.756 4.350 0.001 0.000 0.282 177 T C -1.953 172.763 174.700 0.027 0.000 1.003 177 T CA -1.946 60.164 62.100 0.018 0.000 1.005 177 T CB 1.784 70.659 68.868 0.012 0.000 1.097 177 T HN 0.095 nan 8.240 nan 0.000 0.532 178 P HA 0.041 nan 4.420 nan 0.000 0.217 178 P C 1.680 179.017 177.300 0.062 0.000 1.150 178 P CA 1.291 64.416 63.100 0.043 0.000 0.832 178 P CB -0.309 31.407 31.700 0.026 0.000 0.787 179 A N -0.189 122.649 122.820 0.030 0.000 1.883 179 A HA -0.210 4.110 4.320 0.001 0.000 0.217 179 A C 2.232 179.850 177.584 0.056 0.000 1.186 179 A CA 1.750 53.802 52.037 0.026 0.000 0.624 179 A CB -1.720 17.280 19.000 0.001 0.000 0.822 179 A HN 0.218 nan 8.150 nan 0.000 0.444 180 L N -1.005 120.244 121.223 0.043 0.000 2.027 180 L HA -0.081 4.260 4.340 0.001 0.000 0.206 180 L C 2.451 179.351 176.870 0.051 0.000 1.074 180 L CA 1.528 56.393 54.840 0.041 0.000 0.745 180 L CB -0.223 41.855 42.059 0.030 0.000 0.898 180 L HN 0.441 nan 8.230 nan 0.000 0.433 181 L N -0.669 120.586 121.223 0.053 0.000 2.083 181 L HA -0.268 4.073 4.340 0.001 0.000 0.209 181 L C 2.760 179.658 176.870 0.047 0.000 1.083 181 L CA 1.359 56.224 54.840 0.042 0.000 0.752 181 L CB -0.646 41.435 42.059 0.037 0.000 0.899 181 L HN 0.517 nan 8.230 nan 0.000 0.433 182 H N -0.148 118.918 119.070 -0.006 0.000 2.353 182 H HA -0.224 4.333 4.556 0.001 0.000 0.300 182 H C 2.059 177.382 175.328 -0.008 0.000 1.090 182 H CA 2.126 58.167 56.048 -0.011 0.000 1.327 182 H CB 0.320 30.074 29.762 -0.014 0.000 1.383 182 H HN 0.449 nan 8.280 nan 0.000 0.508 183 E N -0.111 120.174 120.200 0.143 0.000 2.028 183 E HA -0.109 4.241 4.350 0.001 0.000 0.191 183 E C 2.497 179.113 176.600 0.026 0.000 0.988 183 E CA 1.169 57.619 56.400 0.084 0.000 0.799 183 E CB 0.164 29.905 29.700 0.068 0.000 0.755 183 E HN 0.187 nan 8.360 nan 0.000 0.447 184 V N 1.686 121.613 119.914 0.022 0.000 2.250 184 V HA -0.335 3.785 4.120 0.001 0.000 0.250 184 V C 2.424 178.519 176.094 0.001 0.000 1.060 184 V CA 2.099 64.406 62.300 0.012 0.000 1.030 184 V CB -0.510 31.320 31.823 0.011 0.000 0.643 184 V HN 0.376 nan 8.190 nan 0.000 0.445 185 I N 0.212 120.767 120.570 -0.025 0.000 2.208 185 I HA -0.271 3.899 4.170 0.001 0.000 0.245 185 I C 2.672 178.782 176.117 -0.013 0.000 1.097 185 I CA 1.484 62.763 61.300 -0.036 0.000 1.363 185 I CB -0.703 37.243 38.000 -0.090 0.000 1.051 185 I HN 0.326 nan 8.210 nan 0.000 0.413 186 A N 1.296 124.084 122.820 -0.053 0.000 1.883 186 A HA -0.195 4.126 4.320 0.001 0.000 0.217 186 A C 2.303 179.940 177.584 0.089 0.000 1.186 186 A CA 1.676 53.705 52.037 -0.013 0.000 0.624 186 A CB -0.831 18.149 19.000 -0.032 0.000 0.822 186 A HN 0.388 nan 8.150 nan 0.000 0.444 187 I N -0.933 119.674 120.570 0.062 0.000 2.252 187 I HA -0.203 3.968 4.170 0.001 0.000 0.245 187 I C 2.431 178.627 176.117 0.132 0.000 1.102 187 I CA 1.071 62.427 61.300 0.094 0.000 1.385 187 I CB -0.281 37.746 38.000 0.044 0.000 1.064 187 I HN 0.403 nan 8.210 nan 0.000 0.414 188 L N 0.574 121.847 121.223 0.083 0.000 1.989 188 L HA -0.297 4.043 4.340 0.001 0.000 0.211 188 L C 2.705 179.609 176.870 0.057 0.000 1.071 188 L CA 2.081 56.953 54.840 0.052 0.000 0.749 188 L CB -1.090 40.975 42.059 0.011 0.000 0.890 188 L HN 0.307 nan 8.230 nan 0.000 0.431 189 H N -1.578 117.496 119.070 0.006 0.000 2.353 189 H HA -0.249 4.308 4.556 0.001 0.000 0.300 189 H C 2.268 177.622 175.328 0.042 0.000 1.090 189 H CA 2.212 58.260 56.048 0.001 0.000 1.327 189 H CB -0.124 29.631 29.762 -0.011 0.000 1.383 189 H HN 0.683 nan 8.280 nan 0.000 0.508 190 H N 0.305 119.453 119.070 0.129 0.000 2.319 190 H HA -0.113 4.443 4.556 0.001 0.000 0.299 190 H C 1.693 177.041 175.328 0.033 0.000 1.092 190 H CA 2.343 58.447 56.048 0.092 0.000 1.302 190 H CB -0.071 29.743 29.762 0.086 0.000 1.373 190 H HN 0.323 nan 8.280 nan 0.000 0.497 191 D N -0.149 120.288 120.400 0.061 0.000 2.149 191 D HA -0.088 4.553 4.640 0.001 0.000 0.201 191 D C 2.392 178.805 176.300 0.189 0.000 0.972 191 D CA 0.779 54.825 54.000 0.077 0.000 0.835 191 D CB -0.236 40.678 40.800 0.191 0.000 0.966 191 D HN 0.377 nan 8.370 nan 0.000 0.476 192 L N 0.152 121.426 121.223 0.084 0.000 2.127 192 L HA -0.161 4.180 4.340 0.001 0.000 0.211 192 L C 2.508 179.391 176.870 0.023 0.000 1.089 192 L CA 1.065 55.909 54.840 0.007 0.000 0.757 192 L CB -0.152 41.746 42.059 -0.268 0.000 0.899 192 L HN -0.014 nan 8.230 nan 0.000 0.434 193 R N -0.334 120.092 120.500 -0.123 0.000 2.057 193 R HA -0.121 4.220 4.340 0.001 0.000 0.224 193 R C 2.389 178.622 176.300 -0.112 0.000 1.136 193 R CA 1.755 57.770 56.100 -0.143 0.000 0.968 193 R CB -0.147 30.020 30.300 -0.220 0.000 0.863 193 R HN 0.394 nan 8.270 nan 0.000 0.433 194 T N -2.111 112.323 114.554 -0.200 0.000 3.067 194 T HA 0.120 4.471 4.350 0.001 0.000 0.261 194 T C 1.436 176.071 174.700 -0.109 0.000 1.110 194 T CA 0.593 62.580 62.100 -0.188 0.000 1.113 194 T CB 0.192 68.850 68.868 -0.350 0.000 0.917 194 T HN 0.208 nan 8.240 nan 0.000 0.499 195 K N -1.004 119.349 120.400 -0.078 0.000 2.435 195 K HA 0.336 4.657 4.320 0.001 0.000 0.199 195 K C 0.685 177.111 176.600 -0.291 0.000 1.153 195 K CA 0.057 56.234 56.287 -0.183 0.000 0.974 195 K CB 0.445 32.788 32.500 -0.263 0.000 0.997 195 K HN 0.303 nan 8.250 nan 0.000 0.547 196 F N 0.151 120.057 119.950 -0.074 0.000 2.720 196 F HA 0.238 4.766 4.527 0.001 0.000 0.301 196 F C 1.336 177.103 175.800 -0.056 0.000 1.103 196 F CA 0.286 58.251 58.000 -0.058 0.000 1.291 196 F CB 0.994 39.956 39.000 -0.063 0.000 1.086 196 F HN 0.131 nan 8.300 nan 0.000 0.592 197 G N 1.457 110.311 108.800 0.090 0.000 2.155 197 G HA2 -0.321 3.639 3.960 0.001 0.000 0.257 197 G HA3 -0.321 3.639 3.960 0.001 0.000 0.257 197 G C 0.291 175.205 174.900 0.024 0.000 0.983 197 G CA 0.023 45.142 45.100 0.032 0.000 0.676 197 G HN 0.337 nan 8.290 nan 0.000 0.528 198 I N 1.823 122.410 120.570 0.028 0.000 2.293 198 I HA 0.433 4.603 4.170 0.001 0.000 0.299 198 I C 1.214 177.297 176.117 -0.057 0.000 1.153 198 I CA -0.028 61.260 61.300 -0.020 0.000 1.302 198 I CB 0.534 38.502 38.000 -0.055 0.000 1.460 198 I HN 0.318 nan 8.210 nan 0.000 0.552 199 A N 5.326 128.123 122.820 -0.037 0.000 2.492 199 A HA 0.444 4.765 4.320 0.001 0.000 0.254 199 A C 1.077 178.638 177.584 -0.039 0.000 1.091 199 A CA 0.534 52.549 52.037 -0.037 0.000 0.768 199 A CB -0.282 18.709 19.000 -0.015 0.000 1.028 199 A HN 1.018 nan 8.150 nan 0.000 0.498 200 E N 1.012 121.187 120.200 -0.041 0.000 2.442 200 E HA -0.072 4.279 4.350 0.001 0.000 0.177 200 E C -2.711 173.862 176.600 -0.046 0.000 1.505 200 E CA 0.675 57.070 56.400 -0.007 0.000 0.662 200 E CB -2.811 26.897 29.700 0.014 0.000 1.117 200 E HN 0.705 nan 8.360 nan 0.000 0.375 201 P HA 0.426 nan 4.420 nan 0.000 0.275 201 P C -0.100 177.163 177.300 -0.061 0.000 1.228 201 P CA -0.207 62.807 63.100 -0.142 0.000 0.786 201 P CB 0.715 32.242 31.700 -0.289 0.000 0.927 202 R N 2.788 123.248 120.500 -0.066 0.000 2.265 202 R HA 0.551 4.892 4.340 0.001 0.000 0.328 202 R C -0.404 175.858 176.300 -0.063 0.000 0.969 202 R CA -0.433 55.642 56.100 -0.043 0.000 0.832 202 R CB 0.724 31.002 30.300 -0.037 0.000 1.139 202 R HN 0.467 nan 8.270 nan 0.000 0.457 203 I N 4.405 124.945 120.570 -0.049 0.000 2.406 203 I HA 0.304 4.475 4.170 0.001 0.000 0.290 203 I C -0.377 175.686 176.117 -0.091 0.000 0.999 203 I CA -0.754 60.502 61.300 -0.073 0.000 1.124 203 I CB 1.698 39.668 38.000 -0.051 0.000 1.289 203 I HN 0.353 nan 8.210 nan 0.000 0.441 204 L N 6.773 127.917 121.223 -0.131 0.000 2.275 204 L HA 0.522 4.862 4.340 0.001 0.000 0.288 204 L C -0.579 176.179 176.870 -0.186 0.000 1.046 204 L CA -0.828 53.901 54.840 -0.184 0.000 0.805 204 L CB 1.510 43.416 42.059 -0.256 0.000 1.193 204 L HN 0.288 nan 8.230 nan 0.000 0.426 205 V N 2.055 121.868 119.914 -0.170 0.000 2.435 205 V HA 0.300 4.421 4.120 0.001 0.000 0.290 205 V C 0.229 176.233 176.094 -0.151 0.000 1.030 205 V CA -0.715 61.503 62.300 -0.136 0.000 0.881 205 V CB 1.657 33.424 31.823 -0.092 0.000 0.983 205 V HN 0.844 nan 8.190 nan 0.000 0.445 206 C N 3.599 122.819 119.300 -0.132 0.000 2.580 206 C HA 0.674 5.135 4.460 0.001 0.000 0.371 206 C C 1.282 176.240 174.990 -0.054 0.000 1.308 206 C CA -0.131 58.820 59.018 -0.111 0.000 2.428 206 C CB 0.584 28.271 27.740 -0.088 0.000 2.529 206 C HN 1.078 nan 8.230 nan 0.000 0.657 207 G N 0.029 108.813 108.800 -0.027 0.000 2.502 207 G HA2 0.464 4.425 3.960 0.001 0.000 0.305 207 G HA3 0.464 4.425 3.960 0.001 0.000 0.305 207 G C 0.370 175.309 174.900 0.065 0.000 1.190 207 G CA -0.466 44.642 45.100 0.012 0.000 0.933 207 G HN 0.741 nan 8.290 nan 0.000 0.503 208 L N -0.083 121.192 121.223 0.088 0.000 2.095 208 L HA 0.209 4.549 4.340 0.001 0.000 0.204 208 L C 0.996 177.969 176.870 0.171 0.000 1.080 208 L CA 0.790 55.722 54.840 0.153 0.000 0.759 208 L CB -0.375 41.741 42.059 0.096 0.000 0.914 208 L HN 0.406 nan 8.230 nan 0.000 0.439 209 N N 0.780 119.544 118.700 0.106 0.000 2.476 209 N HA 0.307 5.048 4.740 0.001 0.000 0.275 209 N C -2.538 173.045 175.510 0.121 0.000 1.190 209 N CA -1.491 51.615 53.050 0.094 0.000 0.977 209 N CB 0.140 38.658 38.487 0.052 0.000 1.200 209 N HN 0.050 nan 8.380 nan 0.000 0.515 210 P HA 0.014 nan 4.420 nan 0.000 0.268 210 P C -0.451 177.018 177.300 0.282 0.000 1.205 210 P CA 0.644 63.864 63.100 0.201 0.000 0.771 210 P CB 0.265 32.061 31.700 0.159 0.000 0.858 211 H N 1.302 120.388 119.070 0.026 0.000 2.899 211 H HA -0.214 4.342 4.556 0.001 0.000 0.282 211 H C 0.721 176.054 175.328 0.008 0.000 1.198 211 H CA 0.160 56.217 56.048 0.016 0.000 1.140 211 H CB -1.977 27.795 29.762 0.016 0.000 1.317 211 H HN 0.748 nan 8.280 nan 0.000 0.375 212 A N -1.043 121.843 122.820 0.110 0.000 2.748 212 A HA -0.176 4.145 4.320 0.001 0.000 0.297 212 A C 1.932 179.550 177.584 0.058 0.000 1.508 212 A CA 2.172 54.243 52.037 0.058 0.000 0.799 212 A CB -1.836 17.173 19.000 0.014 0.000 1.011 212 A HN 1.977 nan 8.150 nan 0.000 0.500 213 G N -1.518 107.324 108.800 0.069 0.000 2.299 213 G HA2 -0.214 3.746 3.960 0.001 0.000 0.237 213 G HA3 -0.214 3.746 3.960 0.001 0.000 0.237 213 G C 0.371 175.295 174.900 0.040 0.000 1.027 213 G CA 1.083 46.208 45.100 0.043 0.000 0.619 213 G HN 2.287 nan 8.290 nan 0.000 0.513 214 E N -0.072 120.167 120.200 0.065 0.000 2.228 214 E HA -0.048 4.302 4.350 0.001 0.000 0.213 214 E C 1.400 178.019 176.600 0.031 0.000 1.282 214 E CA 1.652 58.089 56.400 0.062 0.000 0.707 214 E CB -1.308 28.428 29.700 0.060 0.000 1.150 214 E HN 2.540 nan 8.360 nan 0.000 0.362 215 G N -0.899 107.917 108.800 0.026 0.000 2.603 215 G HA2 -0.239 3.722 3.960 0.001 0.000 0.245 215 G HA3 -0.239 3.722 3.960 0.001 0.000 0.245 215 G C 0.523 175.430 174.900 0.011 0.000 1.195 215 G CA 0.043 45.152 45.100 0.016 0.000 0.953 215 G HN 0.966 nan 8.290 nan 0.000 0.566 216 G N -0.570 108.233 108.800 0.006 0.000 3.695 216 G HA2 0.693 4.654 3.960 0.001 0.000 0.277 216 G HA3 0.693 4.654 3.960 0.001 0.000 0.277 216 G C 0.462 175.361 174.900 -0.001 0.000 1.001 216 G CA 1.603 46.705 45.100 0.003 0.000 0.837 216 G HN 1.865 nan 8.290 nan 0.000 0.492 220 T N 0.698 115.254 114.554 0.003 0.000 3.040 220 T HA 0.124 4.475 4.350 0.001 0.000 0.250 220 T C 1.800 176.504 174.700 0.006 0.000 1.058 220 T CA 1.351 63.453 62.100 0.004 0.000 0.988 220 T CB 0.094 68.962 68.868 0.000 0.000 0.993 220 T HN 0.427 nan 8.240 nan 0.000 0.519 221 E N 1.260 121.465 120.200 0.009 0.000 2.110 221 E HA -0.079 4.272 4.350 0.001 0.000 0.193 221 E C 2.036 178.644 176.600 0.013 0.000 0.988 221 E CA 1.182 57.589 56.400 0.011 0.000 0.804 221 E CB -0.109 29.600 29.700 0.015 0.000 0.745 221 E HN 0.511 nan 8.360 nan 0.000 0.458 222 E N 0.158 120.367 120.200 0.015 0.000 2.118 222 E HA -0.144 4.207 4.350 0.001 0.000 0.195 222 E C 1.840 178.445 176.600 0.007 0.000 0.992 222 E CA 0.907 57.314 56.400 0.011 0.000 0.804 222 E CB -0.087 29.620 29.700 0.012 0.000 0.741 222 E HN 0.318 nan 8.360 nan 0.000 0.458 223 I N 0.485 121.059 120.570 0.007 0.000 2.480 223 I HA -0.160 4.011 4.170 0.001 0.000 0.251 223 I C 1.352 177.472 176.117 0.005 0.000 1.124 223 I CA 0.685 61.988 61.300 0.005 0.000 1.444 223 I CB -0.026 37.977 38.000 0.005 0.000 1.098 223 I HN 0.018 nan 8.210 nan 0.000 0.428 224 D N 0.146 120.550 120.400 0.006 0.000 2.103 224 D HA -0.146 4.495 4.640 0.001 0.000 0.199 224 D C 2.135 178.440 176.300 0.007 0.000 0.978 224 D CA 2.217 56.220 54.000 0.005 0.000 0.829 224 D CB -0.029 40.773 40.800 0.004 0.000 0.981 224 D HN 0.363 nan 8.370 nan 0.000 0.464 225 T N -2.330 112.230 114.554 0.010 0.000 3.057 225 T HA 0.158 4.508 4.350 0.001 0.000 0.254 225 T C 2.124 176.834 174.700 0.017 0.000 0.965 225 T CA -0.181 61.928 62.100 0.014 0.000 0.978 225 T CB -0.343 68.534 68.868 0.016 0.000 1.169 225 T HN -0.023 nan 8.240 nan 0.000 0.489 226 I N 1.529 122.107 120.570 0.013 0.000 2.090 226 I HA -0.039 4.132 4.170 0.001 0.000 0.236 226 I C 2.509 178.627 176.117 0.002 0.000 1.064 226 I CA 1.675 62.979 61.300 0.008 0.000 1.324 226 I CB -0.448 37.555 38.000 0.005 0.000 1.044 226 I HN 0.205 nan 8.210 nan 0.000 0.399 227 I N 0.709 121.279 120.570 -0.000 0.000 2.163 227 I HA -0.204 3.967 4.170 0.001 0.000 0.243 227 I C -0.391 175.727 176.117 0.001 0.000 1.085 227 I CA 1.707 63.004 61.300 -0.004 0.000 1.347 227 I CB -1.702 36.296 38.000 -0.003 0.000 1.044 227 I HN 0.163 nan 8.210 nan 0.000 0.408 228 P HA -0.133 nan 4.420 nan 0.000 0.215 228 P C 1.994 179.307 177.300 0.022 0.000 1.157 228 P CA 1.253 64.361 63.100 0.012 0.000 0.868 228 P CB 0.034 31.741 31.700 0.013 0.000 0.788 229 V N -0.565 119.367 119.914 0.030 0.000 2.343 229 V HA -0.215 3.906 4.120 0.001 0.000 0.247 229 V C 2.423 178.526 176.094 0.014 0.000 1.051 229 V CA 1.583 63.915 62.300 0.053 0.000 1.036 229 V CB -1.197 30.661 31.823 0.058 0.000 0.654 229 V HN 0.079 nan 8.190 nan 0.000 0.451 230 L N -0.113 121.105 121.223 -0.008 0.000 2.056 230 L HA -0.189 4.151 4.340 0.001 0.000 0.207 230 L C 2.255 179.110 176.870 -0.025 0.000 1.078 230 L CA 2.048 56.870 54.840 -0.029 0.000 0.749 230 L CB -0.901 41.140 42.059 -0.030 0.000 0.901 230 L HN 0.455 nan 8.230 nan 0.000 0.433 231 N N -0.286 118.407 118.700 -0.011 0.000 2.084 231 N HA -0.240 4.501 4.740 0.001 0.000 0.190 231 N C 1.821 177.327 175.510 -0.006 0.000 1.030 231 N CA 1.106 54.150 53.050 -0.009 0.000 0.849 231 N CB -0.056 38.429 38.487 -0.003 0.000 1.012 231 N HN 0.347 nan 8.380 nan 0.000 0.423 232 E N 0.751 120.957 120.200 0.009 0.000 2.038 232 E HA -0.196 4.155 4.350 0.001 0.000 0.195 232 E C 1.709 178.311 176.600 0.003 0.000 1.000 232 E CA 0.977 57.392 56.400 0.025 0.000 0.803 232 E CB 0.075 29.819 29.700 0.073 0.000 0.750 232 E HN 0.145 nan 8.360 nan 0.000 0.448 233 L N 1.108 122.311 121.223 -0.032 0.000 2.127 233 L HA -0.164 4.177 4.340 0.001 0.000 0.211 233 L C 2.344 179.159 176.870 -0.092 0.000 1.089 233 L CA 1.520 56.299 54.840 -0.102 0.000 0.757 233 L CB -0.574 41.385 42.059 -0.167 0.000 0.899 233 L HN 0.109 nan 8.230 nan 0.000 0.434 234 R N -1.141 119.324 120.500 -0.059 0.000 2.148 234 R HA -0.012 4.329 4.340 0.001 0.000 0.223 234 R C 2.157 178.434 176.300 -0.037 0.000 1.088 234 R CA 0.996 57.067 56.100 -0.048 0.000 0.985 234 R CB -0.388 29.894 30.300 -0.031 0.000 0.880 234 R HN 0.348 nan 8.270 nan 0.000 0.451 235 A N 1.248 124.051 122.820 -0.028 0.000 1.969 235 A HA -0.137 4.184 4.320 0.001 0.000 0.218 235 A C 1.906 179.475 177.584 -0.025 0.000 1.169 235 A CA 0.942 52.968 52.037 -0.018 0.000 0.635 235 A CB -0.096 18.899 19.000 -0.007 0.000 0.810 235 A HN 0.185 nan 8.150 nan 0.000 0.445 236 Q N -0.650 119.124 119.800 -0.042 0.000 2.437 236 Q HA 0.211 4.552 4.340 0.001 0.000 0.210 236 Q C 1.083 177.043 176.000 -0.065 0.000 0.972 236 Q CA 0.825 56.595 55.803 -0.056 0.000 0.903 236 Q CB -0.500 28.181 28.738 -0.094 0.000 0.967 236 Q HN 0.894 nan 8.270 nan 0.000 0.486 240 L N 1.690 122.903 121.223 -0.016 0.000 2.313 240 L HA 0.442 4.783 4.340 0.001 0.000 0.283 240 L C -0.038 176.807 176.870 -0.042 0.000 1.013 240 L CA -1.027 53.793 54.840 -0.033 0.000 0.816 240 L CB 1.347 43.379 42.059 -0.045 0.000 1.236 240 L HN 0.367 nan 8.230 nan 0.000 0.419 241 N N 2.577 121.240 118.700 -0.060 0.000 2.558 241 N HA 0.191 4.932 4.740 0.001 0.000 0.233 241 N C 0.379 175.831 175.510 -0.095 0.000 1.038 241 N CA -0.030 52.978 53.050 -0.070 0.000 0.934 241 N CB 1.149 39.587 38.487 -0.082 0.000 1.175 241 N HN 0.783 nan 8.380 nan 0.000 0.512 242 G N 4.192 112.952 108.800 -0.068 0.000 3.455 242 G HA2 -0.182 3.779 3.960 0.001 0.000 0.225 242 G HA3 -0.182 3.779 3.960 0.001 0.000 0.225 242 G C -2.157 172.690 174.900 -0.087 0.000 1.138 242 G CA -0.656 44.406 45.100 -0.064 0.000 0.883 242 G HN 0.535 nan 8.290 nan 0.000 0.527 243 P HA 0.040 nan 4.420 nan 0.000 0.256 243 P C -0.028 177.215 177.300 -0.095 0.000 1.173 243 P CA 0.650 63.707 63.100 -0.071 0.000 0.768 243 P CB 0.306 31.985 31.700 -0.035 0.000 0.758 244 L N 6.015 127.149 121.223 -0.148 0.000 2.322 244 L HA 0.523 4.863 4.340 0.001 0.000 0.269 244 L C -2.233 174.553 176.870 -0.141 0.000 1.012 244 L CA -3.033 51.692 54.840 -0.190 0.000 0.815 244 L CB 1.718 43.552 42.059 -0.374 0.000 1.295 244 L HN 0.074 nan 8.230 nan 0.000 0.438 245 P HA 0.070 nan 4.420 nan 0.000 0.271 245 P C -0.043 177.213 177.300 -0.073 0.000 1.220 245 P CA 0.015 63.073 63.100 -0.070 0.000 0.768 245 P CB 1.200 32.835 31.700 -0.108 0.000 0.848 246 A N 4.378 127.191 122.820 -0.011 0.000 1.933 246 A HA -0.203 4.118 4.320 0.001 0.000 0.218 246 A C 1.772 179.438 177.584 0.135 0.000 1.175 246 A CA 1.910 53.979 52.037 0.052 0.000 0.628 246 A CB -1.093 17.954 19.000 0.078 0.000 0.814 246 A HN 0.645 nan 8.150 nan 0.000 0.444 247 D N -0.308 120.134 120.400 0.071 0.000 2.264 247 D HA -0.141 4.500 4.640 0.001 0.000 0.208 247 D C 1.517 177.856 176.300 0.066 0.000 0.966 247 D CA 1.863 55.903 54.000 0.066 0.000 0.864 247 D CB -0.736 40.075 40.800 0.018 0.000 0.933 247 D HN 0.510 nan 8.370 nan 0.000 0.499 248 T N -2.337 112.234 114.554 0.029 0.000 3.023 248 T HA 0.173 4.523 4.350 0.001 0.000 0.253 248 T C 1.960 176.712 174.700 0.086 0.000 1.038 248 T CA -0.321 61.813 62.100 0.057 0.000 0.962 248 T CB -0.247 68.642 68.868 0.035 0.000 1.018 248 T HN 0.128 nan 8.240 nan 0.000 0.521 249 L N -0.044 121.142 121.223 -0.063 0.000 2.156 249 L HA 0.327 4.667 4.340 0.001 0.000 0.208 249 L C 0.675 177.404 176.870 -0.235 0.000 1.095 249 L CA 1.022 55.681 54.840 -0.301 0.000 0.770 249 L CB -0.223 41.516 42.059 -0.534 0.000 0.914 249 L HN 0.189 nan 8.230 nan 0.000 0.439 250 F N 1.195 121.149 119.950 0.006 0.000 2.869 250 F HA 0.213 4.740 4.527 0.001 0.000 0.298 250 F C 1.113 176.937 175.800 0.040 0.000 1.235 250 F CA 0.149 58.157 58.000 0.013 0.000 1.402 250 F CB -0.988 37.996 39.000 -0.025 0.000 1.142 250 F HN 0.176 nan 8.300 nan 0.000 0.529 251 Q N 1.096 121.004 119.800 0.179 0.000 2.257 251 Q HA 0.355 4.696 4.340 0.001 0.000 0.262 251 Q C -1.960 174.089 176.000 0.081 0.000 0.997 251 Q CA -2.062 53.814 55.803 0.121 0.000 0.873 251 Q CB 0.498 29.297 28.738 0.102 0.000 1.312 251 Q HN 0.041 nan 8.270 nan 0.000 0.450 252 P HA -0.321 nan 4.420 nan 0.000 0.216 252 P C 0.854 178.132 177.300 -0.038 0.000 1.150 252 P CA 1.780 64.885 63.100 0.009 0.000 0.837 252 P CB 0.102 31.803 31.700 0.001 0.000 0.786 253 K N -1.004 119.324 120.400 -0.119 0.000 2.113 253 K HA -0.208 4.113 4.320 0.001 0.000 0.208 253 K C 1.806 178.255 176.600 -0.251 0.000 1.047 253 K CA 1.633 57.779 56.287 -0.235 0.000 0.928 253 K CB -1.007 31.254 32.500 -0.399 0.000 0.716 253 K HN 0.137 nan 8.250 nan 0.000 0.446 254 Y N 1.053 121.320 120.300 -0.054 0.000 2.222 254 Y HA 0.137 4.687 4.550 0.001 0.000 0.290 254 Y C 2.357 178.209 175.900 -0.080 0.000 1.123 254 Y CA 0.308 58.361 58.100 -0.078 0.000 1.120 254 Y CB -0.630 37.762 38.460 -0.114 0.000 1.060 254 Y HN -0.165 nan 8.280 nan 0.000 0.508 255 L N 0.213 121.497 121.223 0.102 0.000 2.010 255 L HA -0.340 4.001 4.340 0.001 0.000 0.219 255 L C 1.761 178.640 176.870 0.015 0.000 1.077 255 L CA 1.843 56.700 54.840 0.028 0.000 0.773 255 L CB -0.629 41.455 42.059 0.042 0.000 0.892 255 L HN 0.305 nan 8.230 nan 0.000 0.436 256 D N -0.534 119.874 120.400 0.013 0.000 2.351 256 D HA -0.154 4.487 4.640 0.001 0.000 0.216 256 D C 1.236 177.533 176.300 -0.005 0.000 0.968 256 D CA 0.960 54.961 54.000 0.002 0.000 0.899 256 D CB -0.225 40.572 40.800 -0.005 0.000 0.907 256 D HN 0.336 nan 8.370 nan 0.000 0.514 257 N N -0.205 118.494 118.700 -0.000 0.000 2.416 257 N HA 0.275 5.016 4.740 0.001 0.000 0.267 257 N C -1.257 174.251 175.510 -0.003 0.000 1.294 257 N CA -0.022 53.026 53.050 -0.003 0.000 0.891 257 N CB 1.074 39.559 38.487 -0.004 0.000 1.238 257 N HN -0.077 nan 8.380 nan 0.000 0.508 258 A N -0.391 122.419 122.820 -0.016 0.000 2.539 258 A HA 0.477 4.798 4.320 0.001 0.000 0.296 258 A C -0.189 177.358 177.584 -0.062 0.000 1.073 258 A CA -0.509 51.505 52.037 -0.039 0.000 0.700 258 A CB 1.165 20.136 19.000 -0.048 0.000 1.296 258 A HN 0.080 nan 8.150 nan 0.000 0.405 259 D N 0.237 120.584 120.400 -0.089 0.000 2.346 259 D HA 0.419 5.059 4.640 0.001 0.000 0.206 259 D C 0.523 176.721 176.300 -0.169 0.000 1.001 259 D CA 1.676 55.600 54.000 -0.127 0.000 0.871 259 D CB 0.842 41.553 40.800 -0.149 0.000 0.943 259 D HN 0.915 nan 8.370 nan 0.000 0.518 260 A N -0.178 122.552 122.820 -0.150 0.000 2.590 260 A HA 0.490 4.811 4.320 0.001 0.000 0.294 260 A C -1.310 176.192 177.584 -0.137 0.000 1.046 260 A CA -0.579 51.365 52.037 -0.154 0.000 0.684 260 A CB 1.068 19.945 19.000 -0.206 0.000 1.279 260 A HN -0.114 nan 8.150 nan 0.000 0.415 261 V N 1.037 120.876 119.914 -0.126 0.000 2.732 261 V HA 0.703 4.824 4.120 0.001 0.000 0.310 261 V C -0.804 175.224 176.094 -0.111 0.000 1.053 261 V CA -0.546 61.658 62.300 -0.161 0.000 0.957 261 V CB 1.647 33.342 31.823 -0.213 0.000 1.018 261 V HN 0.947 nan 8.190 nan 0.000 0.452 262 L N 4.095 125.247 121.223 -0.118 0.000 2.377 262 L HA 0.844 5.184 4.340 0.001 0.000 0.270 262 L C 0.101 176.926 176.870 -0.075 0.000 0.991 262 L CA 0.050 54.843 54.840 -0.079 0.000 0.851 262 L CB 0.853 42.870 42.059 -0.069 0.000 1.218 262 L HN 0.752 nan 8.230 nan 0.000 0.420 266 H N 0.947 120.068 119.070 0.085 0.000 2.314 266 H HA -0.207 4.350 4.556 0.001 0.000 0.288 266 H C 0.435 175.742 175.328 -0.034 0.000 1.091 266 H CA 3.177 59.224 56.048 -0.001 0.000 1.155 266 H CB -0.046 29.724 29.762 0.014 0.000 1.362 266 H HN 0.907 nan 8.280 nan 0.000 0.530 267 D N 0.017 120.575 120.400 0.264 0.000 2.378 267 D HA -0.093 4.548 4.640 0.001 0.000 0.222 267 D C 2.184 178.438 176.300 -0.078 0.000 0.980 267 D CA 0.544 54.622 54.000 0.130 0.000 0.907 267 D CB -0.323 40.621 40.800 0.239 0.000 0.899 267 D HN 0.566 nan 8.370 nan 0.000 0.527 268 Q N -0.316 119.254 119.800 -0.383 0.000 2.269 268 Q HA 0.010 4.351 4.340 0.001 0.000 0.201 268 Q C 1.667 177.501 176.000 -0.276 0.000 0.946 268 Q CA 1.187 56.687 55.803 -0.505 0.000 0.877 268 Q CB 0.237 28.260 28.738 -1.192 0.000 0.963 268 Q HN 0.264 nan 8.270 nan 0.000 0.472 269 G N -0.196 108.455 108.800 -0.248 0.000 2.747 269 G HA2 0.059 4.020 3.960 0.001 0.000 0.202 269 G HA3 0.059 4.020 3.960 0.001 0.000 0.202 269 G C 1.225 175.996 174.900 -0.216 0.000 1.090 269 G CA -0.166 44.852 45.100 -0.137 0.000 0.779 269 G HN 0.205 nan 8.290 nan 0.000 0.535 270 L N 0.682 121.762 121.223 -0.237 0.000 2.179 270 L HA 0.060 4.401 4.340 0.001 0.000 0.208 270 L C -0.295 176.472 176.870 -0.171 0.000 1.096 270 L CA 0.596 55.309 54.840 -0.213 0.000 0.779 270 L CB -1.058 40.823 42.059 -0.297 0.000 0.922 270 L HN 0.106 nan 8.230 nan 0.000 0.443 271 P HA -0.155 nan 4.420 nan 0.000 0.215 271 P C 2.024 179.246 177.300 -0.130 0.000 1.157 271 P CA 1.242 64.271 63.100 -0.118 0.000 0.874 271 P CB 0.085 31.714 31.700 -0.118 0.000 0.790 272 V N 0.018 119.750 119.914 -0.303 0.000 2.287 272 V HA -0.215 3.906 4.120 0.001 0.000 0.248 272 V C 2.419 178.452 176.094 -0.101 0.000 1.053 272 V CA 1.489 63.607 62.300 -0.303 0.000 1.027 272 V CB -1.262 30.109 31.823 -0.753 0.000 0.646 272 V HN 0.130 nan 8.190 nan 0.000 0.447 273 L N 0.178 121.325 121.223 -0.127 0.000 2.042 273 L HA -0.199 4.142 4.340 0.001 0.000 0.210 273 L C 2.433 179.301 176.870 -0.003 0.000 1.076 273 L CA 2.266 57.085 54.840 -0.036 0.000 0.749 273 L CB -0.946 41.084 42.059 -0.048 0.000 0.893 273 L HN 0.329 nan 8.230 nan 0.000 0.432 274 K N -1.062 119.333 120.400 -0.008 0.000 2.097 274 K HA -0.233 4.088 4.320 0.001 0.000 0.205 274 K C 2.093 178.712 176.600 0.032 0.000 1.050 274 K CA 1.417 57.711 56.287 0.013 0.000 0.938 274 K CB -0.621 31.887 32.500 0.013 0.000 0.718 274 K HN 0.341 nan 8.250 nan 0.000 0.442 275 Y N 0.508 120.776 120.300 -0.054 0.000 2.200 275 Y HA -0.152 4.399 4.550 0.002 0.000 0.290 275 Y C 2.025 177.909 175.900 -0.027 0.000 1.137 275 Y CA 2.378 60.453 58.100 -0.042 0.000 1.163 275 Y CB -0.372 38.052 38.460 -0.060 0.000 0.988 275 Y HN 0.227 nan 8.280 nan 0.000 0.518 276 Q N 0.274 120.144 119.800 0.116 0.000 2.228 276 Q HA 0.389 4.729 4.340 0.001 0.000 0.211 276 Q C 1.405 177.406 176.000 0.001 0.000 0.890 276 Q CA 0.571 56.409 55.803 0.058 0.000 0.953 276 Q CB -0.568 28.245 28.738 0.126 0.000 1.053 276 Q HN 0.617 nan 8.270 nan 0.000 0.471 277 G N -3.603 105.180 108.800 -0.028 0.000 2.815 277 G HA2 0.422 4.382 3.960 0.001 0.000 0.215 277 G HA3 0.422 4.382 3.960 0.001 0.000 0.215 277 G C 1.012 175.900 174.900 -0.019 0.000 1.054 277 G CA 0.934 46.027 45.100 -0.011 0.000 0.832 277 G HN 1.450 nan 8.290 nan 0.000 0.557 278 F N 0.121 120.041 119.950 -0.051 0.000 2.369 278 F HA -0.157 4.370 4.527 0.001 0.000 0.581 278 F C 2.126 177.924 175.800 -0.004 0.000 1.044 278 F CA 2.003 59.981 58.000 -0.037 0.000 1.260 278 F CB -1.454 nan 39.000 nan 0.000 2.263 278 F HN 0.860 nan 8.300 nan 0.000 0.231 279 G N -0.972 107.840 108.800 0.020 0.000 2.945 279 G HA2 0.554 4.514 3.960 0.001 0.000 0.225 279 G HA3 0.554 4.514 3.960 0.001 0.000 0.225 279 G C 1.043 175.982 174.900 0.064 0.000 1.046 279 G CA 1.606 46.736 45.100 0.050 0.000 0.842 279 G HN 2.257 nan 8.290 nan 0.000 0.543 280 R N 1.419 121.949 120.500 0.050 0.000 4.219 280 R HA 0.447 4.788 4.340 0.001 0.000 0.203 280 R C 0.930 177.256 176.300 0.043 0.000 2.173 280 R CA 0.431 56.563 56.100 0.054 0.000 1.776 280 R CB -1.423 nan 30.300 nan 0.000 1.150 280 R HN 0.410 nan 8.270 nan 0.000 0.637 281 G N -0.122 108.701 108.800 0.038 0.000 2.338 281 G HA2 0.502 4.463 3.960 0.001 0.000 0.298 281 G HA3 0.502 4.463 3.960 0.001 0.000 0.298 281 G C -0.748 174.153 174.900 0.003 0.000 1.140 281 G CA -0.230 44.883 45.100 0.021 0.000 0.860 281 G HN 0.329 nan 8.290 nan 0.000 0.470 282 V N 2.984 122.898 119.914 0.000 0.000 2.555 282 V HA 0.354 4.475 4.120 0.001 0.000 0.302 282 V C -0.178 175.901 176.094 -0.025 0.000 1.038 282 V CA -1.312 60.974 62.300 -0.023 0.000 0.887 282 V CB 1.915 33.736 31.823 -0.003 0.000 0.991 282 V HN 0.775 nan 8.190 nan 0.000 0.434 283 N N 4.667 123.334 118.700 -0.055 0.000 2.426 283 N HA 0.449 5.189 4.740 0.001 0.000 0.257 283 N C -1.151 174.333 175.510 -0.044 0.000 1.002 283 N CA -0.233 52.791 53.050 -0.043 0.000 0.942 283 N CB 0.942 39.395 38.487 -0.057 0.000 1.112 283 N HN 0.629 nan 8.380 nan 0.000 0.499 284 I N 2.250 122.814 120.570 -0.010 0.000 2.406 284 I HA 0.163 4.334 4.170 0.001 0.000 0.290 284 I C 0.080 176.192 176.117 -0.009 0.000 0.999 284 I CA -0.672 60.624 61.300 -0.006 0.000 1.124 284 I CB 1.958 40.001 38.000 0.071 0.000 1.289 284 I HN 0.233 nan 8.210 nan 0.000 0.441 285 T N 7.357 121.878 114.554 -0.054 0.000 2.762 285 T HA 0.472 4.822 4.350 0.001 0.000 0.303 285 T C 0.131 174.785 174.700 -0.076 0.000 0.977 285 T CA -0.380 61.686 62.100 -0.058 0.000 0.961 285 T CB 0.187 69.009 68.868 -0.077 0.000 0.944 285 T HN 0.266 nan 8.240 nan 0.000 0.481 286 L N 1.923 123.133 121.223 -0.021 0.000 2.399 286 L HA 0.591 4.931 4.340 0.001 0.000 0.266 286 L C 1.508 178.361 176.870 -0.027 0.000 1.114 286 L CA -0.395 54.443 54.840 -0.002 0.000 0.804 286 L CB 0.703 42.797 42.059 0.058 0.000 1.146 286 L HN 0.884 nan 8.230 nan 0.000 0.451 287 G N 1.781 110.571 108.800 -0.016 0.000 2.176 287 G HA2 -0.222 3.738 3.960 0.001 0.000 0.253 287 G HA3 -0.222 3.738 3.960 0.001 0.000 0.253 287 G C -0.138 174.715 174.900 -0.080 0.000 0.979 287 G CA -0.305 44.780 45.100 -0.026 0.000 0.641 287 G HN 0.361 nan 8.290 nan 0.000 0.530 288 L N -0.204 120.914 121.223 -0.175 0.000 2.416 288 L HA 0.448 4.789 4.340 0.001 0.000 0.262 288 L C -1.146 175.580 176.870 -0.241 0.000 1.093 288 L CA -2.219 52.442 54.840 -0.297 0.000 0.801 288 L CB 1.268 42.916 42.059 -0.685 0.000 1.191 288 L HN -0.181 nan 8.230 nan 0.000 0.459 289 P HA 0.001 nan 4.420 nan 0.000 0.242 289 P C -0.940 176.432 177.300 0.120 0.000 1.197 289 P CA 0.722 63.851 63.100 0.047 0.000 0.765 289 P CB -0.035 31.759 31.700 0.156 0.000 0.936 290 F N -3.746 116.198 119.950 -0.010 0.000 2.662 290 F HA 0.508 5.036 4.527 0.001 0.000 0.312 290 F C -0.728 175.029 175.800 -0.072 0.000 1.113 290 F CA -2.219 55.760 58.000 -0.035 0.000 0.951 290 F CB 0.481 39.461 39.000 -0.033 0.000 1.344 290 F HN -0.444 nan 8.300 nan 0.000 0.462 291 I N 2.992 123.598 120.570 0.061 0.000 2.588 291 I HA 0.291 4.462 4.170 0.001 0.000 0.283 291 I C 0.084 176.202 176.117 0.002 0.000 1.119 291 I CA 0.013 61.273 61.300 -0.067 0.000 1.419 291 I CB 0.676 38.631 38.000 -0.074 0.000 1.394 291 I HN 0.596 nan 8.210 nan 0.000 0.562 292 R N 5.064 125.479 120.500 -0.141 0.000 2.510 292 R HA 0.401 4.742 4.340 0.001 0.000 0.287 292 R C -1.152 175.063 176.300 -0.141 0.000 1.084 292 R CA -0.408 55.619 56.100 -0.122 0.000 0.934 292 R CB 1.832 32.003 30.300 -0.216 0.000 1.201 292 R HN 0.821 nan 8.270 nan 0.000 0.431 293 T N -0.505 113.974 114.554 -0.125 0.000 2.950 293 T HA 0.703 5.054 4.350 0.001 0.000 0.288 293 T C -0.405 174.203 174.700 -0.154 0.000 1.035 293 T CA -0.737 61.292 62.100 -0.119 0.000 1.028 293 T CB 1.948 70.759 68.868 -0.094 0.000 1.109 293 T HN 0.421 nan 8.240 nan 0.000 0.514 294 S N -0.065 115.532 115.700 -0.171 0.000 2.567 294 S HA 0.553 5.024 4.470 0.001 0.000 0.270 294 S C -0.466 173.965 174.600 -0.282 0.000 1.152 294 S CA -0.428 57.626 58.200 -0.244 0.000 0.835 294 S CB 1.071 64.144 63.200 -0.211 0.000 1.115 294 S HN 1.452 nan 8.310 nan 0.000 0.459 295 V N 0.436 120.089 119.914 -0.436 0.000 3.237 295 V HA 0.643 4.764 4.120 0.001 0.000 0.305 295 V C 0.718 176.603 176.094 -0.348 0.000 1.096 295 V CA 0.894 62.892 62.300 -0.502 0.000 1.130 295 V CB 0.386 31.673 31.823 -0.893 0.000 1.048 295 V HN 1.051 nan 8.190 nan 0.000 0.484 296 D N 1.554 121.784 120.400 -0.283 0.000 2.615 296 D HA 0.335 4.976 4.640 0.001 0.000 0.236 296 D C 0.404 176.690 176.300 -0.022 0.000 1.233 296 D CA 0.257 54.194 54.000 -0.104 0.000 0.829 296 D CB -0.355 40.432 40.800 -0.021 0.000 1.024 296 D HN 1.074 nan 8.370 nan 0.000 0.490 297 H N -4.222 114.854 119.070 0.010 0.000 2.960 297 H HA 0.725 5.282 4.556 0.001 0.000 0.338 297 H C 0.471 175.819 175.328 0.034 0.000 1.261 297 H CA -0.828 55.236 56.048 0.026 0.000 1.136 297 H CB 1.462 31.241 29.762 0.028 0.000 1.875 297 H HN 0.086 nan 8.280 nan 0.000 0.550 298 G N -0.745 108.217 108.800 0.269 0.000 2.508 298 G HA2 0.229 4.190 3.960 0.001 0.000 0.278 298 G HA3 0.229 4.190 3.960 0.001 0.000 0.278 298 G C 1.024 176.063 174.900 0.233 0.000 1.389 298 G CA 0.132 45.342 45.100 0.183 0.000 1.050 298 G HN 0.766 nan 8.290 nan 0.000 0.522 299 T N -2.871 111.778 114.554 0.158 0.000 2.985 299 T HA 0.282 4.633 4.350 0.001 0.000 0.266 299 T C 1.600 176.362 174.700 0.104 0.000 1.076 299 T CA 1.326 63.515 62.100 0.147 0.000 1.135 299 T CB -0.337 68.620 68.868 0.149 0.000 0.890 299 T HN 2.074 nan 8.240 nan 0.000 0.480 300 A N 1.755 124.623 122.820 0.081 0.000 2.362 300 A HA -0.105 4.216 4.320 0.001 0.000 0.290 300 A C 1.374 178.979 177.584 0.034 0.000 1.441 300 A CA 0.550 52.610 52.037 0.039 0.000 0.743 300 A CB -2.288 16.707 19.000 -0.008 0.000 1.125 300 A HN 0.436 nan 8.150 nan 0.000 0.378 301 L N -0.354 120.894 121.223 0.041 0.000 2.081 301 L HA -0.226 4.115 4.340 0.001 0.000 0.212 301 L C 2.893 179.769 176.870 0.010 0.000 1.080 301 L CA 2.918 57.770 54.840 0.020 0.000 0.754 301 L CB -2.252 39.810 42.059 0.007 0.000 0.893 301 L HN 0.949 nan 8.230 nan 0.000 0.433 302 E N -0.144 120.063 120.200 0.011 0.000 2.130 302 E HA -0.230 4.121 4.350 0.001 0.000 0.196 302 E C 2.180 178.781 176.600 0.002 0.000 0.998 302 E CA 1.723 58.126 56.400 0.005 0.000 0.806 302 E CB -0.598 29.106 29.700 0.007 0.000 0.738 302 E HN 0.334 nan 8.360 nan 0.000 0.459 303 L N -0.109 121.114 121.223 0.001 0.000 2.270 303 L HA 0.403 4.744 4.340 0.001 0.000 0.210 303 L C 1.897 178.769 176.870 0.002 0.000 1.104 303 L CA 0.608 55.447 54.840 -0.003 0.000 0.804 303 L CB -0.746 41.306 42.059 -0.013 0.000 0.937 303 L HN 0.398 nan 8.230 nan 0.000 0.450 304 A N -0.142 122.683 122.820 0.008 0.000 2.600 304 A HA 0.284 4.605 4.320 0.001 0.000 0.244 304 A C 1.697 179.284 177.584 0.005 0.000 1.016 304 A CA 0.958 53.002 52.037 0.011 0.000 0.778 304 A CB -0.860 18.147 19.000 0.012 0.000 0.920 304 A HN 0.804 nan 8.150 nan 0.000 0.513 305 G N 1.153 109.957 108.800 0.007 0.000 2.302 305 G HA2 -0.250 3.711 3.960 0.001 0.000 0.263 305 G HA3 -0.250 3.711 3.960 0.001 0.000 0.263 305 G C 1.252 176.152 174.900 0.001 0.000 0.995 305 G CA 1.660 46.761 45.100 0.002 0.000 0.622 305 G HN 1.933 nan 8.290 nan 0.000 0.538 306 R N 0.279 120.779 120.500 0.001 0.000 2.193 306 R HA 0.473 4.814 4.340 0.001 0.000 0.229 306 R C 3.224 179.524 176.300 0.000 0.000 1.110 306 R CA 2.217 58.317 56.100 -0.000 0.000 0.988 306 R CB -1.142 nan 30.300 nan 0.000 0.871 306 R HN 2.518 nan 8.270 nan 0.000 0.458 307 G N -3.483 105.319 108.800 0.002 0.000 2.175 307 G HA2 0.064 4.024 3.960 0.001 0.000 0.244 307 G HA3 0.064 4.024 3.960 0.001 0.000 0.244 307 G C 0.763 175.665 174.900 0.003 0.000 0.982 307 G CA 0.988 46.090 45.100 0.003 0.000 0.641 307 G HN 1.493 nan 8.290 nan 0.000 0.527 308 K N -0.718 119.683 120.400 0.002 0.000 2.896 308 K HA 0.901 5.221 4.320 0.001 0.000 0.210 308 K C 1.624 178.222 176.600 -0.004 0.000 1.116 308 K CA 1.284 57.571 56.287 -0.000 0.000 1.050 308 K CB -0.047 32.452 32.500 -0.003 0.000 0.812 308 K HN 1.583 nan 8.250 nan 0.000 0.462 309 A N 0.909 123.729 122.820 0.001 0.000 1.952 309 A HA 0.164 4.484 4.320 0.001 0.000 0.206 309 A C 0.757 178.332 177.584 -0.015 0.000 1.213 309 A CA 1.797 53.830 52.037 -0.007 0.000 0.690 309 A CB -0.080 nan 19.000 nan 0.000 0.854 309 A HN 0.900 nan 8.150 nan 0.000 0.485 310 D N -3.739 116.670 120.400 0.016 0.000 3.030 310 D HA -0.109 4.532 4.640 0.001 0.000 0.187 310 D C -0.441 175.912 176.300 0.088 0.000 1.126 310 D CA 0.635 54.655 54.000 0.033 0.000 1.124 310 D CB -0.957 39.847 40.800 0.006 0.000 0.658 310 D HN 0.481 nan 8.370 nan 0.000 0.477 311 V N 3.969 123.954 119.914 0.117 0.000 3.620 311 V HA 0.281 4.402 4.120 0.001 0.000 0.286 311 V C 2.092 178.311 176.094 0.208 0.000 1.288 311 V CA 1.738 64.151 62.300 0.188 0.000 1.178 311 V CB -0.151 31.759 31.823 0.144 0.000 0.986 311 V HN 0.619 nan 8.190 nan 0.000 0.431 312 G N -0.076 108.820 108.800 0.160 0.000 2.514 312 G HA2 -0.360 3.601 3.960 0.001 0.000 0.217 312 G HA3 -0.360 3.601 3.960 0.001 0.000 0.217 312 G C 1.821 176.819 174.900 0.164 0.000 1.198 312 G CA 1.320 46.504 45.100 0.140 0.000 0.780 312 G HN 0.548 nan 8.290 nan 0.000 0.565 313 S N -0.485 115.329 115.700 0.190 0.000 2.348 313 S HA -0.104 4.367 4.470 0.001 0.000 0.221 313 S C 2.126 176.804 174.600 0.129 0.000 1.033 313 S CA 1.395 59.675 58.200 0.132 0.000 1.010 313 S CB -0.436 62.831 63.200 0.112 0.000 0.891 313 S HN 0.236 nan 8.310 nan 0.000 0.442 314 F N 2.062 122.066 119.950 0.090 0.000 2.126 314 F HA -0.011 4.517 4.527 0.001 0.000 0.299 314 F C 2.095 177.923 175.800 0.048 0.000 1.096 314 F CA 0.851 58.879 58.000 0.047 0.000 1.255 314 F CB -0.409 38.633 39.000 0.070 0.000 0.997 314 F HN 0.239 nan 8.300 nan 0.000 0.479 315 I N -0.768 120.005 120.570 0.337 0.000 2.252 315 I HA -0.266 3.905 4.170 0.001 0.000 0.245 315 I C 2.136 178.388 176.117 0.225 0.000 1.102 315 I CA 1.636 63.109 61.300 0.289 0.000 1.385 315 I CB -1.418 36.738 38.000 0.260 0.000 1.064 315 I HN 0.130 nan 8.210 nan 0.000 0.414 316 T N 1.315 115.968 114.554 0.166 0.000 2.701 316 T HA -0.102 4.248 4.350 0.001 0.000 0.263 316 T C 2.136 176.889 174.700 0.089 0.000 1.040 316 T CA 1.434 63.603 62.100 0.116 0.000 1.147 316 T CB -0.412 68.507 68.868 0.085 0.000 0.865 316 T HN 0.430 nan 8.240 nan 0.000 0.426 317 A N 1.389 124.247 122.820 0.064 0.000 1.927 317 A HA -0.108 4.213 4.320 0.001 0.000 0.220 317 A C 2.274 179.870 177.584 0.021 0.000 1.185 317 A CA 1.650 53.692 52.037 0.007 0.000 0.639 317 A CB -0.897 18.055 19.000 -0.080 0.000 0.820 317 A HN 0.395 nan 8.150 nan 0.000 0.451 318 L N 0.083 121.345 121.223 0.066 0.000 2.044 318 L HA -0.081 4.260 4.340 0.001 0.000 0.205 318 L C 1.914 178.797 176.870 0.022 0.000 1.075 318 L CA 2.051 56.883 54.840 -0.014 0.000 0.747 318 L CB -0.781 41.193 42.059 -0.141 0.000 0.903 318 L HN 0.335 nan 8.230 nan 0.000 0.435 319 N N -0.493 118.278 118.700 0.119 0.000 2.166 319 N HA -0.158 4.583 4.740 0.001 0.000 0.186 319 N C 1.775 177.337 175.510 0.085 0.000 1.019 319 N CA 1.252 54.395 53.050 0.155 0.000 0.856 319 N CB -0.175 38.420 38.487 0.180 0.000 0.993 319 N HN 0.237 nan 8.380 nan 0.000 0.426 320 L N 1.167 122.425 121.223 0.059 0.000 2.072 320 L HA 0.013 4.354 4.340 0.001 0.000 0.205 320 L C 2.301 179.162 176.870 -0.016 0.000 1.079 320 L CA 1.130 55.992 54.840 0.036 0.000 0.752 320 L CB -0.999 41.085 42.059 0.042 0.000 0.906 320 L HN 0.057 nan 8.230 nan 0.000 0.436 321 A N -0.683 122.116 122.820 -0.036 0.000 1.933 321 A HA -0.175 4.146 4.320 0.001 0.000 0.218 321 A C 2.294 179.846 177.584 -0.053 0.000 1.175 321 A CA 1.724 53.717 52.037 -0.073 0.000 0.628 321 A CB -0.678 18.278 19.000 -0.074 0.000 0.814 321 A HN 0.407 nan 8.150 nan 0.000 0.444 322 I N -0.436 120.125 120.570 -0.013 0.000 2.233 322 I HA -0.153 4.018 4.170 0.001 0.000 0.243 322 I C 1.148 177.274 176.117 0.015 0.000 1.093 322 I CA 0.712 62.020 61.300 0.013 0.000 1.380 322 I CB -0.312 37.729 38.000 0.069 0.000 1.067 322 I HN 0.242 nan 8.210 nan 0.000 0.413 326 V N -0.170 119.745 119.914 0.001 0.000 2.453 326 V HA -0.135 3.985 4.120 0.001 0.000 0.252 326 V C 1.490 177.589 176.094 0.008 0.000 1.068 326 V CA 2.381 64.688 62.300 0.011 0.000 1.070 326 V CB -0.840 30.996 31.823 0.022 0.000 0.664 326 V HN 0.465 nan 8.190 nan 0.000 0.461 327 N N 0.980 119.683 118.700 0.004 0.000 2.449 327 N HA 0.020 4.761 4.740 0.001 0.000 0.191 327 N C 1.030 176.539 175.510 -0.001 0.000 1.161 327 N CA 1.289 54.344 53.050 0.008 0.000 0.863 327 N CB 0.187 38.687 38.487 0.021 0.000 0.980 327 N HN 0.927 nan 8.380 nan 0.000 0.458 328 T N -4.943 109.605 114.554 -0.010 0.000 3.541 328 T HA 0.276 4.627 4.350 0.001 0.000 0.309 328 T C 0.494 175.189 174.700 -0.008 0.000 0.973 328 T CA -0.363 61.728 62.100 -0.015 0.000 0.993 328 T CB 0.023 68.870 68.868 -0.035 0.000 1.206 328 T HN 0.102 nan 8.240 nan 0.000 0.489 329 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 329 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 329 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 329 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481