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 3bkx_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKRLDYITDL XALGPTANAR TIQRRQTAHR LAIAEAWQVK PGEKILEIGC DATA SEQUENCE GQGDLSAVLA DQVGSSGHVT GIDIASPDYG APLTLGQAWN HLLAGPLGDR DATA SEQUENCE LTVHFNTNLS DDLGPIADQH FDRVVLAHSL WYFASANALA LLFKNXAAVC DATA SEQUENCE DHVDVAEWSX QPTALDQIGH LQAAXIQGLL YAIAPSDVAN IRTLITPDTL DATA SEQUENCE AQIAHDNTWT YTAGTIVEDP TLDDAHWEIA TTNALLTELK LSTDLRDRVK DATA SEQUENCE PLLEAXSHNG TASLATFTGR ITF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.004 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 3 K N 0.759 121.159 120.400 0.001 0.000 2.280 3 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 3 K C 1.616 178.224 176.600 0.015 0.000 1.047 3 K CA 1.151 57.440 56.287 0.003 0.000 0.942 3 K CB 0.081 32.576 32.500 -0.008 0.000 0.739 3 K HN -0.028 nan 8.250 nan 0.000 0.457 4 R N 0.441 120.954 120.500 0.022 0.000 2.334 4 R HA 0.040 4.380 4.340 -0.000 0.000 0.220 4 R C 1.610 177.967 176.300 0.094 0.000 0.917 4 R CA 0.049 56.187 56.100 0.062 0.000 1.073 4 R CB -0.285 30.047 30.300 0.053 0.000 1.056 4 R HN 0.140 nan 8.270 nan 0.000 0.506 5 L N 1.756 123.011 121.223 0.054 0.000 1.971 5 L HA -0.206 4.133 4.340 -0.000 0.000 0.215 5 L C 1.417 178.314 176.870 0.045 0.000 1.072 5 L CA 2.045 56.910 54.840 0.040 0.000 0.758 5 L CB -0.484 41.589 42.059 0.024 0.000 0.889 5 L HN 0.074 nan 8.230 nan 0.000 0.433 6 D N -2.037 118.395 120.400 0.053 0.000 2.178 6 D HA -0.228 4.412 4.640 -0.000 0.000 0.202 6 D C 2.037 178.368 176.300 0.051 0.000 0.974 6 D CA 1.389 55.414 54.000 0.041 0.000 0.841 6 D CB -0.161 40.664 40.800 0.041 0.000 0.953 6 D HN 0.493 nan 8.370 nan 0.000 0.478 7 Y N 1.738 122.031 120.300 -0.011 0.000 2.128 7 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 7 Y C 2.205 178.095 175.900 -0.017 0.000 1.154 7 Y CA 1.482 59.574 58.100 -0.013 0.000 1.149 7 Y CB -0.361 38.090 38.460 -0.015 0.000 0.976 7 Y HN -0.116 nan 8.280 nan 0.000 0.505 8 I N -0.948 119.619 120.570 -0.005 0.000 2.286 8 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 8 I C 2.225 178.267 176.117 -0.125 0.000 1.104 8 I CA 1.578 62.825 61.300 -0.088 0.000 1.397 8 I CB -0.731 37.283 38.000 0.024 0.000 1.072 8 I HN 0.169 nan 8.210 nan 0.000 0.417 9 T N 0.233 114.745 114.554 -0.071 0.000 2.699 9 T HA -0.214 4.135 4.350 -0.000 0.000 0.268 9 T C 1.437 176.085 174.700 -0.087 0.000 1.036 9 T CA 1.710 63.773 62.100 -0.062 0.000 1.147 9 T CB -0.323 68.526 68.868 -0.032 0.000 0.862 9 T HN 0.291 nan 8.240 nan 0.000 0.446 10 D N 0.517 120.844 120.400 -0.122 0.000 2.312 10 D HA 0.122 4.762 4.640 -0.000 0.000 0.211 10 D C 0.987 177.201 176.300 -0.143 0.000 0.964 10 D CA 0.234 54.160 54.000 -0.123 0.000 0.877 10 D CB -0.212 40.513 40.800 -0.124 0.000 0.924 10 D HN 0.375 nan 8.370 nan 0.000 0.515 14 L N 2.298 123.427 121.223 -0.156 0.000 2.325 14 L HA 0.697 5.036 4.340 -0.000 0.000 0.278 14 L C 1.238 178.051 176.870 -0.094 0.000 1.023 14 L CA -0.712 54.068 54.840 -0.100 0.000 0.811 14 L CB 1.931 43.942 42.059 -0.080 0.000 1.249 14 L HN 0.976 nan 8.230 nan 0.000 0.431 15 G N 1.384 110.139 108.800 -0.075 0.000 2.653 15 G HA2 0.261 4.221 3.960 -0.000 0.000 0.265 15 G HA3 0.261 4.221 3.960 -0.000 0.000 0.265 15 G C -1.604 173.261 174.900 -0.058 0.000 1.237 15 G CA -0.716 44.343 45.100 -0.069 0.000 0.946 15 G HN 0.557 nan 8.290 nan 0.000 0.522 16 P HA 0.038 nan 4.420 nan 0.000 0.241 16 P C 0.992 178.272 177.300 -0.032 0.000 1.191 16 P CA 0.478 63.552 63.100 -0.042 0.000 0.771 16 P CB -0.262 31.414 31.700 -0.040 0.000 0.929 17 T N -3.297 111.240 114.554 -0.029 0.000 2.860 17 T HA 0.440 4.790 4.350 -0.000 0.000 0.299 17 T C 1.576 176.266 174.700 -0.016 0.000 1.045 17 T CA -0.053 62.036 62.100 -0.018 0.000 1.071 17 T CB 1.218 70.079 68.868 -0.011 0.000 0.985 17 T HN -0.022 nan 8.240 nan 0.000 0.537 18 A N 2.036 124.849 122.820 -0.011 0.000 1.948 18 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 18 A C 1.938 179.516 177.584 -0.010 0.000 1.177 18 A CA 1.341 53.371 52.037 -0.011 0.000 0.636 18 A CB -0.642 18.353 19.000 -0.008 0.000 0.815 18 A HN 0.861 nan 8.150 nan 0.000 0.449 19 N N -0.737 117.960 118.700 -0.006 0.000 2.273 19 N HA 0.337 5.077 4.740 -0.000 0.000 0.231 19 N C 1.238 176.747 175.510 -0.003 0.000 1.134 19 N CA 0.692 53.740 53.050 -0.004 0.000 0.856 19 N CB 0.406 38.893 38.487 -0.000 0.000 1.068 19 N HN 0.435 nan 8.380 nan 0.000 0.510 20 A N 1.251 124.064 122.820 -0.010 0.000 1.908 20 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 20 A C 2.289 179.863 177.584 -0.016 0.000 1.181 20 A CA 1.165 53.192 52.037 -0.016 0.000 0.627 20 A CB -0.307 18.675 19.000 -0.030 0.000 0.818 20 A HN 0.207 nan 8.150 nan 0.000 0.445 21 R N -1.078 119.411 120.500 -0.019 0.000 2.075 21 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 21 R C 2.160 178.454 176.300 -0.009 0.000 1.126 21 R CA 1.813 57.901 56.100 -0.019 0.000 0.963 21 R CB -0.520 29.768 30.300 -0.020 0.000 0.858 21 R HN 0.517 nan 8.270 nan 0.000 0.435 22 T N 1.173 115.724 114.554 -0.005 0.000 2.746 22 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 22 T C 1.795 176.499 174.700 0.007 0.000 1.039 22 T CA 1.400 63.500 62.100 -0.000 0.000 1.142 22 T CB -0.078 68.789 68.868 -0.002 0.000 0.866 22 T HN 0.197 nan 8.240 nan 0.000 0.444 23 I N 0.675 121.252 120.570 0.012 0.000 2.286 23 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 23 I C 2.753 178.883 176.117 0.022 0.000 1.104 23 I CA 1.024 62.340 61.300 0.027 0.000 1.397 23 I CB -0.288 37.737 38.000 0.042 0.000 1.072 23 I HN 0.167 nan 8.210 nan 0.000 0.417 24 Q N 1.303 121.106 119.800 0.006 0.000 2.084 24 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 24 Q C 2.262 178.264 176.000 0.004 0.000 0.978 24 Q CA 1.721 57.523 55.803 -0.001 0.000 0.844 24 Q CB -0.261 28.465 28.738 -0.020 0.000 0.898 24 Q HN 0.257 nan 8.270 nan 0.000 0.426 25 R N -0.509 119.993 120.500 0.003 0.000 2.096 25 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 25 R C 2.266 178.578 176.300 0.020 0.000 1.127 25 R CA 1.353 57.457 56.100 0.007 0.000 0.968 25 R CB -0.026 30.277 30.300 0.004 0.000 0.861 25 R HN 0.221 nan 8.270 nan 0.000 0.440 26 R N -0.139 120.376 120.500 0.025 0.000 2.073 26 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 26 R C 2.403 178.739 176.300 0.061 0.000 1.134 26 R CA 1.469 57.591 56.100 0.038 0.000 0.952 26 R CB -0.206 30.112 30.300 0.031 0.000 0.850 26 R HN 0.310 nan 8.270 nan 0.000 0.433 27 Q N -0.185 119.650 119.800 0.057 0.000 2.050 27 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 27 Q C 2.140 178.187 176.000 0.079 0.000 0.980 27 Q CA 1.845 57.696 55.803 0.081 0.000 0.840 27 Q CB -0.512 28.262 28.738 0.059 0.000 0.898 27 Q HN 0.332 nan 8.270 nan 0.000 0.424 28 T N 1.514 116.090 114.554 0.036 0.000 2.746 28 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 28 T C 1.868 176.576 174.700 0.013 0.000 1.039 28 T CA 1.437 63.544 62.100 0.011 0.000 1.142 28 T CB -0.266 68.598 68.868 -0.006 0.000 0.866 28 T HN 0.425 nan 8.240 nan 0.000 0.444 29 A N 0.972 123.811 122.820 0.032 0.000 1.933 29 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 29 A C 2.028 179.638 177.584 0.042 0.000 1.175 29 A CA 2.219 54.273 52.037 0.029 0.000 0.628 29 A CB -0.868 18.156 19.000 0.039 0.000 0.814 29 A HN 0.646 nan 8.150 nan 0.000 0.444 30 H N -0.312 118.740 119.070 -0.031 0.000 2.357 30 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 30 H C 2.153 177.416 175.328 -0.109 0.000 1.082 30 H CA 1.760 57.780 56.048 -0.047 0.000 1.342 30 H CB 0.022 29.779 29.762 -0.008 0.000 1.389 30 H HN 0.244 nan 8.280 nan 0.000 0.511 31 R N 0.263 120.679 120.500 -0.140 0.000 2.092 31 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 31 R C 2.617 178.766 176.300 -0.252 0.000 1.119 31 R CA 0.904 56.855 56.100 -0.248 0.000 0.970 31 R CB -1.022 29.210 30.300 -0.114 0.000 0.864 31 R HN 0.399 nan 8.270 nan 0.000 0.440 32 L N 0.308 121.440 121.223 -0.151 0.000 2.083 32 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 32 L C 2.519 179.284 176.870 -0.176 0.000 1.083 32 L CA 1.372 56.136 54.840 -0.127 0.000 0.752 32 L CB -0.540 41.482 42.059 -0.061 0.000 0.899 32 L HN 0.148 nan 8.230 nan 0.000 0.433 33 A N 0.236 122.937 122.820 -0.197 0.000 1.898 33 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 33 A C 2.196 179.570 177.584 -0.350 0.000 1.181 33 A CA 1.402 53.312 52.037 -0.210 0.000 0.620 33 A CB -0.638 18.272 19.000 -0.149 0.000 0.819 33 A HN 0.348 nan 8.150 nan 0.000 0.442 34 I N -0.084 120.155 120.570 -0.551 0.000 2.208 34 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 34 I C 2.959 178.512 176.117 -0.941 0.000 1.097 34 I CA 1.200 61.974 61.300 -0.878 0.000 1.363 34 I CB -0.415 36.916 38.000 -1.115 0.000 1.051 34 I HN 0.365 nan 8.210 nan 0.000 0.413 35 A N 0.391 122.872 122.820 -0.564 0.000 1.902 35 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 35 A C 2.221 179.738 177.584 -0.112 0.000 1.181 35 A CA 1.991 53.883 52.037 -0.242 0.000 0.623 35 A CB -0.545 18.392 19.000 -0.104 0.000 0.818 35 A HN 0.414 nan 8.150 nan 0.000 0.443 36 E N 0.272 120.382 120.200 -0.151 0.000 2.077 36 E HA -0.088 4.261 4.350 -0.000 0.000 0.193 36 E C 2.008 178.568 176.600 -0.066 0.000 0.989 36 E CA 1.619 57.970 56.400 -0.082 0.000 0.800 36 E CB -0.430 29.218 29.700 -0.087 0.000 0.746 36 E HN 0.482 nan 8.360 nan 0.000 0.452 37 A N 0.042 122.775 122.820 -0.146 0.000 1.873 37 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 37 A C 1.877 179.502 177.584 0.069 0.000 1.186 37 A CA 1.407 53.389 52.037 -0.091 0.000 0.616 37 A CB -1.138 17.747 19.000 -0.191 0.000 0.823 37 A HN 0.476 nan 8.150 nan 0.000 0.442 38 W N -0.405 120.852 121.300 -0.072 0.000 2.468 38 W HA 0.027 4.687 4.660 -0.000 0.000 0.262 38 W C 0.510 177.002 176.519 -0.045 0.000 1.241 38 W CA 0.839 58.148 57.345 -0.061 0.000 1.232 38 W CB -0.925 28.500 29.460 -0.059 0.000 1.124 38 W HN 0.584 nan 8.180 nan 0.000 0.597 39 Q N -0.773 119.133 119.800 0.177 0.000 2.459 39 Q HA -0.176 4.164 4.340 -0.000 0.000 0.322 39 Q C -0.324 175.737 176.000 0.101 0.000 1.427 39 Q CA 0.109 55.968 55.803 0.093 0.000 0.861 39 Q CB -2.017 26.749 28.738 0.047 0.000 1.137 39 Q HN -0.122 nan 8.270 nan 0.000 0.394 40 V N 1.452 121.443 119.914 0.128 0.000 2.572 40 V HA 0.096 4.216 4.120 -0.000 0.000 0.291 40 V C 0.703 176.838 176.094 0.068 0.000 1.039 40 V CA 0.426 62.793 62.300 0.112 0.000 1.055 40 V CB 0.979 32.885 31.823 0.137 0.000 0.969 40 V HN 0.156 nan 8.190 nan 0.000 0.482 41 K N 5.219 125.654 120.400 0.059 0.000 2.166 41 K HA 0.548 4.868 4.320 -0.000 0.000 0.245 41 K C -2.694 173.929 176.600 0.039 0.000 0.967 41 K CA -2.627 53.684 56.287 0.041 0.000 0.863 41 K CB 1.254 33.775 32.500 0.036 0.000 1.107 41 K HN 0.244 nan 8.250 nan 0.000 0.436 42 P HA 0.057 nan 4.420 nan 0.000 0.269 42 P C 0.552 177.871 177.300 0.032 0.000 1.209 42 P CA 0.695 63.811 63.100 0.027 0.000 0.776 42 P CB 0.397 32.106 31.700 0.016 0.000 0.876 43 G N 0.691 109.514 108.800 0.037 0.000 2.176 43 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 43 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 43 G C 0.049 174.981 174.900 0.054 0.000 0.979 43 G CA -0.302 44.823 45.100 0.042 0.000 0.641 43 G HN 0.561 nan 8.290 nan 0.000 0.530 44 E N 0.695 120.932 120.200 0.062 0.000 2.373 44 E HA 0.321 4.670 4.350 -0.000 0.000 0.267 44 E C 0.166 176.828 176.600 0.104 0.000 1.032 44 E CA -0.001 56.443 56.400 0.073 0.000 0.889 44 E CB 0.646 30.386 29.700 0.068 0.000 0.984 44 E HN 0.258 nan 8.360 nan 0.000 0.425 45 K N 3.094 123.567 120.400 0.122 0.000 2.234 45 K HA 0.414 4.734 4.320 -0.000 0.000 0.277 45 K C -0.335 176.429 176.600 0.273 0.000 1.038 45 K CA -0.238 56.172 56.287 0.205 0.000 0.888 45 K CB 0.818 33.405 32.500 0.145 0.000 1.091 45 K HN 0.344 nan 8.250 nan 0.000 0.467 46 I N 3.660 124.385 120.570 0.258 0.000 2.509 46 I HA 0.279 4.448 4.170 -0.000 0.000 0.293 46 I C -0.970 175.133 176.117 -0.022 0.000 1.020 46 I CA -1.227 60.131 61.300 0.096 0.000 1.088 46 I CB 1.751 39.773 38.000 0.037 0.000 1.267 46 I HN 0.323 nan 8.210 nan 0.000 0.430 47 L N 6.234 127.237 121.223 -0.368 0.000 2.305 47 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 47 L C -0.443 176.256 176.870 -0.285 0.000 1.013 47 L CA 0.074 54.575 54.840 -0.565 0.000 0.819 47 L CB 1.339 42.656 42.059 -1.237 0.000 1.227 47 L HN 0.584 nan 8.230 nan 0.000 0.417 48 E N 5.609 125.721 120.200 -0.147 0.000 2.145 48 E HA 0.361 4.711 4.350 -0.000 0.000 0.270 48 E C -1.251 175.333 176.600 -0.026 0.000 0.906 48 E CA -0.741 55.630 56.400 -0.049 0.000 0.761 48 E CB 1.068 30.792 29.700 0.039 0.000 1.116 48 E HN 0.527 nan 8.360 nan 0.000 0.408 49 I N 3.726 124.301 120.570 0.008 0.000 2.304 49 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 49 I C 0.815 176.968 176.117 0.060 0.000 1.018 49 I CA -0.050 61.274 61.300 0.040 0.000 1.260 49 I CB 0.393 38.466 38.000 0.121 0.000 1.390 49 I HN 0.883 nan 8.210 nan 0.000 0.475 50 G N 4.852 113.663 108.800 0.019 0.000 2.452 50 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.275 50 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.275 50 G C 0.679 175.617 174.900 0.063 0.000 1.131 50 G CA -0.042 45.063 45.100 0.009 0.000 1.031 50 G HN 0.940 nan 8.290 nan 0.000 0.511 51 C N -0.515 118.837 119.300 0.086 0.000 2.500 51 C HA 0.544 5.004 4.460 -0.000 0.000 0.273 51 C C 2.660 177.807 174.990 0.262 0.000 1.428 51 C CA 0.584 59.716 59.018 0.190 0.000 1.766 51 C CB -1.182 26.707 27.740 0.249 0.000 1.817 51 C HN 2.451 nan 8.230 nan 0.000 0.543 52 G N 2.064 110.995 108.800 0.219 0.000 2.652 52 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.318 52 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.318 52 G C 0.647 175.810 174.900 0.439 0.000 1.295 52 G CA 1.253 46.505 45.100 0.255 0.000 0.999 52 G HN 1.055 nan 8.290 nan 0.000 0.548 53 Q N 1.109 121.077 119.800 0.280 0.000 2.365 53 Q HA 0.442 4.782 4.340 -0.000 0.000 0.203 53 Q C 1.528 177.438 176.000 -0.150 0.000 0.929 53 Q CA 1.166 57.080 55.803 0.184 0.000 0.948 53 Q CB 0.085 28.876 28.738 0.089 0.000 1.043 53 Q HN 2.550 nan 8.270 nan 0.000 0.505 54 G N 0.605 109.384 108.800 -0.036 0.000 2.132 54 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.228 54 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.228 54 G C 0.131 174.904 174.900 -0.213 0.000 1.000 54 G CA 0.155 45.076 45.100 -0.299 0.000 0.693 54 G HN 0.415 nan 8.290 nan 0.000 0.515 55 D N -0.391 119.960 120.400 -0.081 0.000 2.149 55 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 55 D C 2.405 178.679 176.300 -0.042 0.000 0.990 55 D CA 1.391 55.358 54.000 -0.055 0.000 0.839 55 D CB 0.055 40.854 40.800 -0.002 0.000 0.948 55 D HN 0.500 nan 8.370 nan 0.000 0.460 56 L N 0.446 121.664 121.223 -0.008 0.000 2.127 56 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 56 L C 2.174 179.054 176.870 0.016 0.000 1.080 56 L CA 1.230 56.071 54.840 0.002 0.000 0.768 56 L CB -0.522 41.559 42.059 0.036 0.000 0.924 56 L HN -0.193 nan 8.230 nan 0.000 0.444 57 S N 0.323 116.041 115.700 0.030 0.000 2.365 57 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 57 S C 2.093 176.673 174.600 -0.033 0.000 1.039 57 S CA 1.464 59.693 58.200 0.048 0.000 1.033 57 S CB -0.738 62.535 63.200 0.123 0.000 0.887 57 S HN 0.677 nan 8.310 nan 0.000 0.447 58 A N 0.894 123.644 122.820 -0.116 0.000 1.898 58 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 58 A C 2.365 179.926 177.584 -0.039 0.000 1.181 58 A CA 1.466 53.438 52.037 -0.109 0.000 0.620 58 A CB -0.922 17.985 19.000 -0.155 0.000 0.819 58 A HN 0.334 nan 8.150 nan 0.000 0.442 59 V N 0.251 120.148 119.914 -0.029 0.000 2.255 59 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 59 V C 2.607 178.710 176.094 0.015 0.000 1.051 59 V CA 2.173 64.469 62.300 -0.006 0.000 1.018 59 V CB -0.780 31.026 31.823 -0.028 0.000 0.641 59 V HN 0.592 nan 8.190 nan 0.000 0.445 60 L N -0.084 121.156 121.223 0.028 0.000 2.042 60 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 60 L C 2.685 179.579 176.870 0.039 0.000 1.076 60 L CA 1.655 56.528 54.840 0.055 0.000 0.749 60 L CB -0.813 41.298 42.059 0.087 0.000 0.893 60 L HN 0.379 nan 8.230 nan 0.000 0.432 61 A N -0.195 122.635 122.820 0.018 0.000 1.930 61 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 61 A C 1.954 179.550 177.584 0.019 0.000 1.175 61 A CA 2.008 54.046 52.037 0.002 0.000 0.627 61 A CB -0.610 18.374 19.000 -0.027 0.000 0.815 61 A HN 0.443 nan 8.150 nan 0.000 0.443 62 D N -0.738 119.683 120.400 0.034 0.000 2.104 62 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 62 D C 2.151 178.468 176.300 0.027 0.000 0.994 62 D CA 1.730 55.761 54.000 0.051 0.000 0.830 62 D CB -0.157 40.694 40.800 0.084 0.000 0.959 62 D HN 0.554 nan 8.370 nan 0.000 0.452 63 Q N -0.547 119.270 119.800 0.029 0.000 2.167 63 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 63 Q C 2.319 178.336 176.000 0.029 0.000 0.970 63 Q CA 1.335 57.154 55.803 0.025 0.000 0.855 63 Q CB 0.180 28.938 28.738 0.033 0.000 0.911 63 Q HN 0.452 nan 8.270 nan 0.000 0.438 64 V N -3.261 116.674 119.914 0.036 0.000 3.129 64 V HA 0.255 4.374 4.120 -0.000 0.000 0.259 64 V C 0.932 177.046 176.094 0.033 0.000 1.116 64 V CA 0.643 62.967 62.300 0.040 0.000 1.127 64 V CB -0.889 30.966 31.823 0.054 0.000 0.742 64 V HN 0.373 nan 8.190 nan 0.000 0.474 65 G N 1.084 109.898 108.800 0.024 0.000 2.782 65 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.228 65 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.228 65 G C 0.552 175.468 174.900 0.027 0.000 1.372 65 G CA 0.502 45.612 45.100 0.017 0.000 0.862 65 G HN 1.468 nan 8.290 nan 0.000 0.547 66 S N -1.085 114.630 115.700 0.024 0.000 2.515 66 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 66 S C 2.364 176.992 174.600 0.047 0.000 0.987 66 S CA 1.760 59.981 58.200 0.035 0.000 0.936 66 S CB -0.244 62.972 63.200 0.027 0.000 0.766 66 S HN 2.105 nan 8.310 nan 0.000 0.528 67 S N 0.728 116.453 115.700 0.040 0.000 2.489 67 S HA 0.328 4.797 4.470 -0.000 0.000 0.228 67 S C 1.076 175.715 174.600 0.064 0.000 0.995 67 S CA 0.057 58.283 58.200 0.044 0.000 0.934 67 S CB -0.555 62.663 63.200 0.030 0.000 0.771 67 S HN 0.665 nan 8.310 nan 0.000 0.522 68 G N -0.298 108.547 108.800 0.075 0.000 2.552 68 G HA2 0.622 4.582 3.960 -0.000 0.000 0.318 68 G HA3 0.622 4.582 3.960 -0.000 0.000 0.318 68 G C -1.299 173.701 174.900 0.166 0.000 1.240 68 G CA -0.782 44.380 45.100 0.103 0.000 1.002 68 G HN 0.459 nan 8.290 nan 0.000 0.493 69 H N -2.541 116.570 119.070 0.069 0.000 3.046 69 H HA 0.562 5.118 4.556 -0.000 0.000 0.361 69 H C -1.461 173.934 175.328 0.113 0.000 1.235 69 H CA -0.472 55.627 56.048 0.084 0.000 1.146 69 H CB 2.311 32.121 29.762 0.080 0.000 1.859 69 H HN 0.368 nan 8.280 nan 0.000 0.548 70 V N 3.536 123.377 119.914 -0.122 0.000 2.483 70 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 70 V C -0.527 175.616 176.094 0.081 0.000 1.027 70 V CA -0.687 61.636 62.300 0.039 0.000 0.855 70 V CB 1.716 33.552 31.823 0.022 0.000 0.995 70 V HN 0.896 nan 8.190 nan 0.000 0.424 71 T N 3.737 118.387 114.554 0.159 0.000 2.758 71 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 71 T C 0.420 175.113 174.700 -0.011 0.000 0.981 71 T CA -0.337 61.825 62.100 0.104 0.000 0.965 71 T CB 1.434 70.437 68.868 0.224 0.000 0.927 71 T HN 0.891 nan 8.240 nan 0.000 0.448 72 G N 2.988 111.713 108.800 -0.125 0.000 2.343 72 G HA2 0.597 4.557 3.960 -0.000 0.000 0.319 72 G HA3 0.597 4.557 3.960 -0.000 0.000 0.319 72 G C -0.626 174.115 174.900 -0.266 0.000 1.126 72 G CA -0.562 44.443 45.100 -0.159 0.000 0.889 72 G HN 0.593 nan 8.290 nan 0.000 0.457 73 I N 2.195 122.679 120.570 -0.143 0.000 2.354 73 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 73 I C -0.587 175.460 176.117 -0.117 0.000 0.989 73 I CA -0.749 60.480 61.300 -0.118 0.000 1.188 73 I CB 1.596 39.560 38.000 -0.059 0.000 1.342 73 I HN 0.392 nan 8.210 nan 0.000 0.457 74 D N 4.341 124.663 120.400 -0.129 0.000 2.732 74 D HA 0.232 4.872 4.640 -0.000 0.000 0.229 74 D C 0.509 176.801 176.300 -0.014 0.000 1.152 74 D CA -0.472 53.495 54.000 -0.054 0.000 0.854 74 D CB 3.112 43.928 40.800 0.027 0.000 1.590 74 D HN 0.345 nan 8.370 nan 0.000 0.468 75 I N 2.431 122.962 120.570 -0.064 0.000 2.617 75 I HA 0.098 4.268 4.170 -0.000 0.000 0.256 75 I C 0.826 176.922 176.117 -0.036 0.000 1.167 75 I CA 0.789 62.059 61.300 -0.049 0.000 1.469 75 I CB -0.270 37.684 38.000 -0.078 0.000 1.098 75 I HN 0.426 nan 8.210 nan 0.000 0.436 76 A N -0.275 122.505 122.820 -0.066 0.000 2.346 76 A HA 0.521 4.840 4.320 -0.000 0.000 0.252 76 A C 0.688 178.288 177.584 0.027 0.000 1.089 76 A CA -0.174 51.805 52.037 -0.097 0.000 0.797 76 A CB -0.071 18.770 19.000 -0.264 0.000 1.047 76 A HN 0.307 nan 8.150 nan 0.000 0.494 77 S N 0.917 116.593 115.700 -0.039 0.000 2.603 77 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 77 S C -1.656 172.693 174.600 -0.417 0.000 1.317 77 S CA -0.717 57.412 58.200 -0.119 0.000 1.012 77 S CB 0.641 63.811 63.200 -0.050 0.000 0.926 77 S HN 0.588 nan 8.310 nan 0.000 0.539 78 P HA -0.102 nan 4.420 nan 0.000 0.218 78 P C 0.556 177.624 177.300 -0.388 0.000 1.149 78 P CA 0.985 63.508 63.100 -0.962 0.000 0.817 78 P CB -0.132 31.211 31.700 -0.596 0.000 0.785 79 D N -2.355 117.925 120.400 -0.200 0.000 2.319 79 D HA -0.109 4.530 4.640 -0.000 0.000 0.230 79 D C 0.046 176.315 176.300 -0.051 0.000 1.094 79 D CA -0.540 53.401 54.000 -0.100 0.000 0.856 79 D CB -1.226 39.535 40.800 -0.066 0.000 0.915 79 D HN 0.186 nan 8.370 nan 0.000 0.517 80 Y N 1.555 121.771 120.300 -0.140 0.000 2.316 80 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 80 Y C 0.637 176.500 175.900 -0.061 0.000 1.083 80 Y CA 0.841 58.891 58.100 -0.084 0.000 1.206 80 Y CB 0.716 39.135 38.460 -0.069 0.000 1.195 80 Y HN 0.254 nan 8.280 nan 0.000 0.497 81 G N 2.936 111.241 108.800 -0.826 0.000 2.402 81 G HA2 0.514 4.474 3.960 -0.000 0.000 0.666 81 G HA3 0.514 4.474 3.960 -0.000 0.000 0.666 81 G C -2.079 172.611 174.900 -0.350 0.000 1.402 81 G CA -0.496 44.240 45.100 -0.606 0.000 0.920 81 G HN 1.385 nan 8.290 nan 0.000 0.651 82 A N 1.326 123.977 122.820 -0.281 0.000 2.547 82 A HA 0.906 5.226 4.320 -0.000 0.000 0.297 82 A C -1.416 176.073 177.584 -0.160 0.000 1.056 82 A CA -0.296 51.628 52.037 -0.188 0.000 0.688 82 A CB 1.773 20.666 19.000 -0.178 0.000 1.282 82 A HN 1.137 nan 8.150 nan 0.000 0.400 83 P HA 0.277 nan 4.420 nan 0.000 0.249 83 P C -0.472 176.774 177.300 -0.091 0.000 1.229 83 P CA 0.293 63.334 63.100 -0.099 0.000 0.788 83 P CB 0.025 31.677 31.700 -0.080 0.000 1.072 84 L N 1.102 122.268 121.223 -0.094 0.000 2.333 84 L HA 0.402 4.741 4.340 -0.000 0.000 0.280 84 L C 0.293 177.120 176.870 -0.072 0.000 1.004 84 L CA -0.380 54.415 54.840 -0.074 0.000 0.820 84 L CB 1.816 43.836 42.059 -0.065 0.000 1.247 84 L HN -0.098 nan 8.230 nan 0.000 0.416 85 T N 1.220 115.739 114.554 -0.057 0.000 2.849 85 T HA 0.280 4.629 4.350 -0.000 0.000 0.284 85 T C 1.526 176.244 174.700 0.030 0.000 1.004 85 T CA -0.615 61.453 62.100 -0.053 0.000 1.021 85 T CB 0.652 69.480 68.868 -0.066 0.000 1.013 85 T HN 0.551 nan 8.240 nan 0.000 0.527 86 L N 1.206 122.475 121.223 0.077 0.000 2.079 86 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 86 L C 2.949 180.027 176.870 0.347 0.000 1.081 86 L CA 1.737 56.730 54.840 0.254 0.000 0.752 86 L CB -1.096 41.142 42.059 0.298 0.000 0.896 86 L HN 1.016 nan 8.230 nan 0.000 0.433 87 G N -1.212 107.622 108.800 0.057 0.000 2.403 87 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 87 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 87 G C 1.469 176.486 174.900 0.195 0.000 1.154 87 G CA 0.139 45.327 45.100 0.147 0.000 0.784 87 G HN 0.351 nan 8.290 nan 0.000 0.538 88 Q N 0.257 120.117 119.800 0.101 0.000 2.045 88 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 88 Q C 3.057 179.125 176.000 0.113 0.000 0.991 88 Q CA 1.530 57.381 55.803 0.080 0.000 0.851 88 Q CB -0.347 28.401 28.738 0.016 0.000 0.911 88 Q HN 0.458 nan 8.270 nan 0.000 0.418 89 A N 0.131 123.014 122.820 0.106 0.000 1.873 89 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 89 A C 1.684 179.302 177.584 0.056 0.000 1.193 89 A CA 1.691 53.760 52.037 0.052 0.000 0.629 89 A CB -1.131 17.877 19.000 0.013 0.000 0.826 89 A HN 0.555 nan 8.150 nan 0.000 0.447 90 W N -0.200 121.194 121.300 0.157 0.000 2.443 90 W HA -0.038 4.622 4.660 -0.000 0.000 0.296 90 W C 2.176 178.761 176.519 0.110 0.000 1.202 90 W CA 1.027 58.458 57.345 0.142 0.000 1.312 90 W CB -0.251 29.340 29.460 0.220 0.000 1.120 90 W HN 0.327 nan 8.180 nan 0.000 0.536 91 N N -0.807 118.103 118.700 0.350 0.000 2.149 91 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 91 N C 1.352 176.962 175.510 0.167 0.000 1.019 91 N CA 1.841 55.026 53.050 0.226 0.000 0.857 91 N CB -0.850 37.744 38.487 0.178 0.000 0.997 91 N HN 0.249 nan 8.380 nan 0.000 0.426 92 H N 0.318 119.422 119.070 0.057 0.000 2.357 92 H HA 0.131 4.686 4.556 -0.000 0.000 0.301 92 H C 1.960 177.273 175.328 -0.025 0.000 1.082 92 H CA 1.196 57.245 56.048 0.002 0.000 1.342 92 H CB -0.236 29.510 29.762 -0.027 0.000 1.389 92 H HN 0.109 nan 8.280 nan 0.000 0.511 93 L N -0.265 120.905 121.223 -0.088 0.000 2.056 93 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 93 L C 2.280 179.095 176.870 -0.092 0.000 1.078 93 L CA 0.986 55.718 54.840 -0.180 0.000 0.749 93 L CB -0.304 41.580 42.059 -0.291 0.000 0.901 93 L HN 0.337 nan 8.230 nan 0.000 0.433 94 L N -0.605 120.637 121.223 0.032 0.000 2.201 94 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 94 L C 2.577 179.451 176.870 0.006 0.000 1.105 94 L CA 0.885 55.762 54.840 0.062 0.000 0.775 94 L CB -0.552 41.589 42.059 0.136 0.000 0.913 94 L HN 0.200 nan 8.230 nan 0.000 0.440 95 A N -0.250 122.548 122.820 -0.035 0.000 2.178 95 A HA 0.270 4.590 4.320 -0.000 0.000 0.211 95 A C 1.362 178.886 177.584 -0.101 0.000 1.157 95 A CA 0.689 52.697 52.037 -0.049 0.000 0.780 95 A CB -0.505 18.478 19.000 -0.029 0.000 0.828 95 A HN 0.343 nan 8.150 nan 0.000 0.476 96 G N -1.020 107.679 108.800 -0.170 0.000 2.568 96 G HA2 0.436 4.396 3.960 -0.000 0.000 0.293 96 G HA3 0.436 4.396 3.960 -0.000 0.000 0.293 96 G C -1.451 173.392 174.900 -0.094 0.000 1.347 96 G CA -0.869 44.120 45.100 -0.184 0.000 1.039 96 G HN 0.014 nan 8.290 nan 0.000 0.523 97 P HA -0.066 nan 4.420 nan 0.000 0.217 97 P C 1.567 178.874 177.300 0.012 0.000 1.151 97 P CA 1.026 64.126 63.100 0.000 0.000 0.849 97 P CB 0.113 31.844 31.700 0.051 0.000 0.787 98 L N -2.507 118.706 121.223 -0.016 0.000 2.607 98 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 98 L C 2.316 179.173 176.870 -0.022 0.000 1.123 98 L CA 0.342 55.175 54.840 -0.010 0.000 0.890 98 L CB -0.801 41.243 42.059 -0.025 0.000 1.103 98 L HN 0.018 nan 8.230 nan 0.000 0.468 99 G N -0.131 108.656 108.800 -0.021 0.000 2.448 99 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 99 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 99 G C 1.085 176.000 174.900 0.026 0.000 1.127 99 G CA 0.599 45.699 45.100 0.001 0.000 0.766 99 G HN 0.300 nan 8.290 nan 0.000 0.552 100 D N 0.244 120.663 120.400 0.031 0.000 2.312 100 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 100 D C 2.306 178.659 176.300 0.088 0.000 0.964 100 D CA 0.417 54.459 54.000 0.071 0.000 0.877 100 D CB 0.020 40.858 40.800 0.063 0.000 0.924 100 D HN 0.331 nan 8.370 nan 0.000 0.515 101 R N -0.368 120.111 120.500 -0.036 0.000 2.334 101 R HA 0.274 4.613 4.340 -0.000 0.000 0.216 101 R C 0.298 176.196 176.300 -0.670 0.000 0.905 101 R CA 0.051 56.028 56.100 -0.205 0.000 1.064 101 R CB 0.730 30.972 30.300 -0.096 0.000 1.046 101 R HN 0.039 nan 8.270 nan 0.000 0.508 102 L N -0.102 120.881 121.223 -0.399 0.000 2.354 102 L HA 0.494 4.834 4.340 -0.000 0.000 0.269 102 L C -0.462 176.404 176.870 -0.007 0.000 1.005 102 L CA -0.641 54.082 54.840 -0.194 0.000 0.819 102 L CB 2.551 44.672 42.059 0.104 0.000 1.311 102 L HN -0.150 nan 8.230 nan 0.000 0.423 103 T N 1.392 115.969 114.554 0.038 0.000 2.952 103 T HA 0.497 4.846 4.350 -0.000 0.000 0.305 103 T C -1.410 173.040 174.700 -0.418 0.000 1.064 103 T CA -0.422 61.637 62.100 -0.069 0.000 1.008 103 T CB 2.499 71.404 68.868 0.061 0.000 1.078 103 T HN 0.294 nan 8.240 nan 0.000 0.459 104 V N 3.760 123.233 119.914 -0.734 0.000 2.735 104 V HA 0.570 4.690 4.120 -0.000 0.000 0.310 104 V C -1.448 174.010 176.094 -1.059 0.000 1.061 104 V CA -0.605 60.993 62.300 -1.170 0.000 0.913 104 V CB 1.718 32.290 31.823 -2.086 0.000 1.005 104 V HN 0.945 nan 8.190 nan 0.000 0.428 105 H N 6.531 125.217 119.070 -0.640 0.000 2.762 105 H HA 0.411 4.966 4.556 -0.000 0.000 0.310 105 H C -0.840 174.216 175.328 -0.453 0.000 1.004 105 H CA -0.177 55.626 56.048 -0.409 0.000 1.267 105 H CB 1.075 30.708 29.762 -0.215 0.000 1.437 105 H HN 0.512 nan 8.280 nan 0.000 0.498 106 F N 1.022 120.920 119.950 -0.086 0.000 2.375 106 F HA 0.072 4.599 4.527 -0.000 0.000 0.313 106 F C 1.339 177.119 175.800 -0.034 0.000 1.176 106 F CA -0.591 57.360 58.000 -0.081 0.000 1.142 106 F CB 0.338 39.292 39.000 -0.075 0.000 1.275 106 F HN 0.521 nan 8.300 nan 0.000 0.544 107 N N -0.747 118.069 118.700 0.193 0.000 2.716 107 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 107 N C -1.155 174.382 175.510 0.046 0.000 1.033 107 N CA 0.879 53.980 53.050 0.085 0.000 0.727 107 N CB -1.229 37.303 38.487 0.075 0.000 0.950 107 N HN 0.450 nan 8.380 nan 0.000 0.541 108 T N 0.244 114.814 114.554 0.026 0.000 2.812 108 T HA 0.399 4.749 4.350 -0.000 0.000 0.282 108 T C -0.443 174.245 174.700 -0.020 0.000 0.990 108 T CA -0.658 61.437 62.100 -0.007 0.000 0.960 108 T CB 1.338 70.195 68.868 -0.019 0.000 0.948 108 T HN 0.220 nan 8.240 nan 0.000 0.438 109 N N 3.388 122.076 118.700 -0.020 0.000 2.531 109 N HA 0.288 5.028 4.740 -0.000 0.000 0.268 109 N C 0.549 176.049 175.510 -0.016 0.000 1.023 109 N CA -0.714 52.324 53.050 -0.021 0.000 0.896 109 N CB 0.749 39.230 38.487 -0.010 0.000 1.233 109 N HN 0.482 nan 8.380 nan 0.000 0.512 110 L N 1.357 122.573 121.223 -0.011 0.000 2.551 110 L HA 0.021 4.360 4.340 -0.000 0.000 0.228 110 L C 1.576 178.462 176.870 0.026 0.000 1.153 110 L CA 0.412 55.252 54.840 -0.001 0.000 0.851 110 L CB -0.113 41.948 42.059 0.004 0.000 0.959 110 L HN 0.431 nan 8.230 nan 0.000 0.451 111 S N -0.397 115.325 115.700 0.037 0.000 2.428 111 S HA -0.109 4.360 4.470 -0.000 0.000 0.230 111 S C 1.237 175.854 174.600 0.029 0.000 1.014 111 S CA 0.958 59.189 58.200 0.052 0.000 0.957 111 S CB -0.011 63.230 63.200 0.069 0.000 0.784 111 S HN 0.446 nan 8.310 nan 0.000 0.499 112 D N 0.319 120.727 120.400 0.014 0.000 2.380 112 D HA 0.169 4.809 4.640 -0.000 0.000 0.212 112 D C -0.044 176.257 176.300 0.002 0.000 1.021 112 D CA 0.575 54.580 54.000 0.008 0.000 0.884 112 D CB 0.332 41.135 40.800 0.005 0.000 1.001 112 D HN 0.206 nan 8.370 nan 0.000 0.506 113 D N -0.390 120.007 120.400 -0.006 0.000 2.688 113 D HA 0.119 4.759 4.640 -0.000 0.000 0.210 113 D C -0.050 176.235 176.300 -0.026 0.000 1.333 113 D CA -0.317 53.674 54.000 -0.015 0.000 0.920 113 D CB 0.890 41.679 40.800 -0.018 0.000 1.554 113 D HN -0.167 nan 8.370 nan 0.000 0.579 114 L N 2.723 123.932 121.223 -0.024 0.000 2.591 114 L HA 0.275 4.615 4.340 -0.000 0.000 0.228 114 L C 2.352 179.193 176.870 -0.049 0.000 1.133 114 L CA 0.468 55.289 54.840 -0.031 0.000 0.880 114 L CB 0.226 42.274 42.059 -0.019 0.000 1.033 114 L HN 0.586 nan 8.230 nan 0.000 0.450 115 G N 1.607 110.376 108.800 -0.051 0.000 2.513 115 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 115 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 115 G C -0.597 174.247 174.900 -0.093 0.000 1.160 115 G CA 0.729 45.795 45.100 -0.057 0.000 0.767 115 G HN 0.321 nan 8.290 nan 0.000 0.571 116 P HA -0.024 nan 4.420 nan 0.000 0.221 116 P C 1.428 178.561 177.300 -0.277 0.000 1.145 116 P CA 0.906 63.825 63.100 -0.302 0.000 0.795 116 P CB -0.100 31.309 31.700 -0.486 0.000 0.775 117 I N -6.366 114.125 120.570 -0.131 0.000 3.856 117 I HA 0.497 4.667 4.170 -0.000 0.000 0.330 117 I C 0.274 176.388 176.117 -0.006 0.000 1.546 117 I CA -1.031 60.267 61.300 -0.004 0.000 1.132 117 I CB -0.050 38.017 38.000 0.113 0.000 1.157 117 I HN -0.300 nan 8.210 nan 0.000 0.440 118 A N 1.649 124.447 122.820 -0.038 0.000 2.567 118 A HA 0.035 4.355 4.320 -0.000 0.000 0.240 118 A C 0.847 178.408 177.584 -0.038 0.000 1.053 118 A CA 0.961 52.976 52.037 -0.036 0.000 0.755 118 A CB -0.216 18.765 19.000 -0.032 0.000 0.978 118 A HN 0.699 nan 8.150 nan 0.000 0.507 119 D N -0.118 120.253 120.400 -0.048 0.000 2.946 119 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 119 D C 0.156 176.432 176.300 -0.039 0.000 1.068 119 D CA 1.891 55.876 54.000 -0.025 0.000 1.011 119 D CB -1.119 39.678 40.800 -0.004 0.000 1.105 119 D HN 0.888 nan 8.370 nan 0.000 0.425 120 Q N -0.072 119.644 119.800 -0.139 0.000 2.230 120 Q HA 0.435 4.775 4.340 -0.000 0.000 0.248 120 Q C 0.204 175.906 176.000 -0.496 0.000 0.915 120 Q CA -0.049 55.582 55.803 -0.286 0.000 0.900 120 Q CB 1.596 30.122 28.738 -0.353 0.000 1.229 120 Q HN 0.320 nan 8.270 nan 0.000 0.439 121 H N 1.000 119.743 119.070 -0.546 0.000 2.731 121 H HA 0.515 5.071 4.556 -0.000 0.000 0.368 121 H C -1.067 173.841 175.328 -0.701 0.000 1.168 121 H CA -0.482 55.311 56.048 -0.426 0.000 1.181 121 H CB 1.312 30.963 29.762 -0.185 0.000 1.743 121 H HN 0.453 nan 8.280 nan 0.000 0.547 122 F N -0.306 119.684 119.950 0.066 0.000 2.599 122 F HA 0.151 4.678 4.527 -0.000 0.000 0.311 122 F C 1.188 176.976 175.800 -0.020 0.000 1.076 122 F CA -0.795 57.209 58.000 0.007 0.000 0.937 122 F CB 1.528 40.508 39.000 -0.034 0.000 1.282 122 F HN 0.467 nan 8.300 nan 0.000 0.460 123 D N 0.524 121.011 120.400 0.145 0.000 2.149 123 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 123 D C 0.430 176.642 176.300 -0.147 0.000 0.972 123 D CA 1.283 55.304 54.000 0.035 0.000 0.835 123 D CB 0.369 41.197 40.800 0.047 0.000 0.966 123 D HN 0.534 nan 8.370 nan 0.000 0.476 124 R N -0.766 119.618 120.500 -0.193 0.000 2.680 124 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 124 R C -1.556 174.553 176.300 -0.318 0.000 1.026 124 R CA -0.787 55.022 56.100 -0.486 0.000 0.889 124 R CB 1.418 31.304 30.300 -0.690 0.000 1.241 124 R HN -0.284 nan 8.270 nan 0.000 0.463 125 V N 2.154 121.848 119.914 -0.367 0.000 2.483 125 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 125 V C 0.057 175.929 176.094 -0.371 0.000 1.035 125 V CA -0.574 61.531 62.300 -0.325 0.000 0.896 125 V CB 1.477 33.167 31.823 -0.221 0.000 0.986 125 V HN 0.663 nan 8.190 nan 0.000 0.447 126 V N 3.517 123.242 119.914 -0.314 0.000 2.962 126 V HA 0.873 4.993 4.120 -0.000 0.000 0.313 126 V C -1.390 174.628 176.094 -0.125 0.000 1.099 126 V CA -0.917 61.146 62.300 -0.395 0.000 0.971 126 V CB 2.080 33.540 31.823 -0.604 0.000 1.028 126 V HN 0.612 nan 8.190 nan 0.000 0.430 127 L N 3.470 124.668 121.223 -0.043 0.000 2.528 127 L HA 0.883 5.223 4.340 -0.000 0.000 0.267 127 L C -0.079 176.873 176.870 0.136 0.000 0.961 127 L CA -0.317 54.585 54.840 0.103 0.000 0.866 127 L CB 1.881 44.040 42.059 0.167 0.000 1.248 127 L HN 1.096 nan 8.230 nan 0.000 0.404 128 A N 1.764 124.644 122.820 0.101 0.000 2.323 128 A HA 0.674 4.993 4.320 -0.000 0.000 0.305 128 A C -0.006 177.485 177.584 -0.156 0.000 1.275 128 A CA -0.316 51.653 52.037 -0.114 0.000 0.804 128 A CB -0.021 18.916 19.000 -0.104 0.000 1.152 128 A HN 0.832 nan 8.150 nan 0.000 0.487 129 H N 1.252 120.196 119.070 -0.210 0.000 2.936 129 H HA -0.180 4.376 4.556 -0.000 0.000 0.276 129 H C 1.121 176.424 175.328 -0.041 0.000 1.216 129 H CA 1.374 57.266 56.048 -0.260 0.000 1.132 129 H CB -1.809 27.783 29.762 -0.283 0.000 1.303 129 H HN 0.988 nan 8.280 nan 0.000 0.370 130 S N -1.207 114.562 115.700 0.115 0.000 2.603 130 S HA 0.267 4.737 4.470 -0.000 0.000 0.232 130 S C 1.845 176.687 174.600 0.403 0.000 1.016 130 S CA -0.186 58.147 58.200 0.222 0.000 0.976 130 S CB 0.344 63.652 63.200 0.180 0.000 0.921 130 S HN 0.272 nan 8.310 nan 0.000 0.516 131 L N -0.433 120.986 121.223 0.327 0.000 2.056 131 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 131 L C 2.087 179.331 176.870 0.622 0.000 1.078 131 L CA 1.138 56.243 54.840 0.441 0.000 0.749 131 L CB -0.537 41.684 42.059 0.270 0.000 0.901 131 L HN 0.430 nan 8.230 nan 0.000 0.433 132 W N -0.854 120.632 121.300 0.310 0.000 2.611 132 W HA -0.166 4.494 4.660 -0.000 0.000 0.251 132 W C 2.250 178.900 176.519 0.218 0.000 1.265 132 W CA 0.074 57.571 57.345 0.252 0.000 1.295 132 W CB -0.854 28.764 29.460 0.263 0.000 1.129 132 W HN 0.185 nan 8.180 nan 0.000 0.630 133 Y N -0.928 119.571 120.300 0.331 0.000 2.544 133 Y HA 0.136 4.685 4.550 -0.000 0.000 0.286 133 Y C 0.597 176.513 175.900 0.026 0.000 1.141 133 Y CA -0.409 57.755 58.100 0.106 0.000 1.299 133 Y CB -0.491 37.985 38.460 0.028 0.000 1.030 133 Y HN -0.349 nan 8.280 nan 0.000 0.543 134 F N -0.213 119.768 119.950 0.051 0.000 2.506 134 F HA 0.210 4.737 4.527 -0.000 0.000 0.351 134 F C 1.639 177.347 175.800 -0.153 0.000 1.136 134 F CA 0.548 58.524 58.000 -0.041 0.000 1.298 134 F CB 0.702 39.710 39.000 0.013 0.000 1.145 134 F HN 0.055 nan 8.300 nan 0.000 0.593 135 A N 1.881 124.707 122.820 0.011 0.000 1.933 135 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 135 A C 0.792 178.407 177.584 0.053 0.000 1.175 135 A CA 1.673 53.696 52.037 -0.023 0.000 0.628 135 A CB -0.502 18.500 19.000 0.003 0.000 0.814 135 A HN 0.718 nan 8.150 nan 0.000 0.444 136 S N -4.778 110.981 115.700 0.099 0.000 2.643 136 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 136 S C 0.642 175.272 174.600 0.051 0.000 1.166 136 S CA 0.019 58.259 58.200 0.068 0.000 0.815 136 S CB 0.929 64.161 63.200 0.053 0.000 1.139 136 S HN 1.042 nan 8.310 nan 0.000 0.472 137 A N 1.182 124.010 122.820 0.013 0.000 1.930 137 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 137 A C 1.889 179.438 177.584 -0.058 0.000 1.175 137 A CA 2.063 54.080 52.037 -0.033 0.000 0.627 137 A CB -1.551 17.440 19.000 -0.015 0.000 0.815 137 A HN 0.879 nan 8.150 nan 0.000 0.443 138 N N 0.431 119.119 118.700 -0.020 0.000 2.104 138 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 138 N C 1.721 177.218 175.510 -0.022 0.000 1.024 138 N CA 1.940 54.979 53.050 -0.017 0.000 0.853 138 N CB -0.353 38.136 38.487 0.003 0.000 1.008 138 N HN 0.351 nan 8.380 nan 0.000 0.424 139 A N 0.187 123.015 122.820 0.015 0.000 1.940 139 A HA -0.116 4.203 4.320 -0.000 0.000 0.219 139 A C 2.138 179.720 177.584 -0.003 0.000 1.176 139 A CA 1.312 53.392 52.037 0.073 0.000 0.631 139 A CB -0.901 18.203 19.000 0.173 0.000 0.814 139 A HN 0.405 nan 8.150 nan 0.000 0.446 140 L N -0.263 120.804 121.223 -0.259 0.000 2.017 140 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 140 L C 2.746 179.136 176.870 -0.800 0.000 1.073 140 L CA 2.199 56.504 54.840 -0.892 0.000 0.745 140 L CB -0.961 40.495 42.059 -1.004 0.000 0.894 140 L HN 0.360 nan 8.230 nan 0.000 0.432 141 A N -0.441 122.140 122.820 -0.398 0.000 1.892 141 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 141 A C 2.290 179.905 177.584 0.051 0.000 1.188 141 A CA 2.237 54.216 52.037 -0.096 0.000 0.631 141 A CB -1.045 17.962 19.000 0.011 0.000 0.822 141 A HN 0.508 nan 8.150 nan 0.000 0.447 142 L N -1.319 119.910 121.223 0.010 0.000 2.042 142 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 142 L C 2.603 179.526 176.870 0.089 0.000 1.076 142 L CA 1.312 56.193 54.840 0.067 0.000 0.749 142 L CB -0.580 41.508 42.059 0.049 0.000 0.893 142 L HN 0.467 nan 8.230 nan 0.000 0.432 143 L N -0.732 120.517 121.223 0.044 0.000 2.017 143 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 143 L C 2.399 179.391 176.870 0.204 0.000 1.073 143 L CA 1.820 56.723 54.840 0.105 0.000 0.745 143 L CB -0.563 41.584 42.059 0.147 0.000 0.894 143 L HN 0.000 nan 8.230 nan 0.000 0.432 144 F N 0.389 120.393 119.950 0.090 0.000 2.161 144 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 144 F C 2.441 178.214 175.800 -0.044 0.000 1.089 144 F CA 1.176 59.217 58.000 0.067 0.000 1.282 144 F CB -1.227 37.884 39.000 0.185 0.000 1.010 144 F HN 0.155 nan 8.300 nan 0.000 0.485 145 K N -0.101 120.529 120.400 0.384 0.000 2.103 145 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 145 K C 1.019 177.646 176.600 0.044 0.000 1.048 145 K CA 0.720 57.188 56.287 0.302 0.000 0.930 145 K CB -0.275 32.390 32.500 0.276 0.000 0.716 145 K HN 0.193 nan 8.250 nan 0.000 0.444 149 A N 0.407 123.096 122.820 -0.219 0.000 2.066 149 A HA 0.281 4.601 4.320 -0.000 0.000 0.218 149 A C 1.613 179.171 177.584 -0.044 0.000 1.157 149 A CA 2.318 54.305 52.037 -0.083 0.000 0.670 149 A CB -0.531 18.430 19.000 -0.064 0.000 0.804 149 A HN 1.540 nan 8.150 nan 0.000 0.453 150 V N -4.617 115.254 119.914 -0.070 0.000 3.330 150 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 150 V C 0.216 176.375 176.094 0.109 0.000 1.481 150 V CA -0.371 61.874 62.300 -0.091 0.000 1.068 150 V CB -1.338 30.353 31.823 -0.220 0.000 0.935 150 V HN 0.992 nan 8.190 nan 0.000 0.453 151 C N -2.609 116.761 119.300 0.116 0.000 3.320 151 C HA 0.620 5.080 4.460 -0.000 0.000 0.335 151 C C 0.661 175.754 174.990 0.172 0.000 1.430 151 C CA 0.052 59.153 59.018 0.138 0.000 1.271 151 C CB 1.445 29.239 27.740 0.089 0.000 1.609 151 C HN 0.198 nan 8.230 nan 0.000 0.457 152 D N 0.226 120.687 120.400 0.100 0.000 2.183 152 D HA 0.133 4.773 4.640 -0.000 0.000 0.205 152 D C 0.395 176.743 176.300 0.079 0.000 0.962 152 D CA 2.028 56.117 54.000 0.149 0.000 0.849 152 D CB 0.034 40.946 40.800 0.186 0.000 0.978 152 D HN 0.916 nan 8.370 nan 0.000 0.488 153 H N -3.164 115.767 119.070 -0.231 0.000 3.042 153 H HA 0.587 5.143 4.556 -0.000 0.000 0.346 153 H C -1.391 173.593 175.328 -0.572 0.000 1.294 153 H CA -1.098 54.577 56.048 -0.623 0.000 1.141 153 H CB 1.102 30.586 29.762 -0.464 0.000 1.872 153 H HN -0.317 nan 8.280 nan 0.000 0.541 154 V N 1.725 121.202 119.914 -0.729 0.000 2.513 154 V HA 0.285 4.404 4.120 -0.000 0.000 0.299 154 V C -0.582 175.210 176.094 -0.503 0.000 1.035 154 V CA -0.624 61.313 62.300 -0.605 0.000 0.889 154 V CB 1.597 32.971 31.823 -0.748 0.000 0.988 154 V HN 0.816 nan 8.190 nan 0.000 0.440 155 D N 2.775 122.828 120.400 -0.578 0.000 2.256 155 D HA 0.607 5.247 4.640 -0.000 0.000 0.246 155 D C -0.656 175.297 176.300 -0.577 0.000 1.042 155 D CA -0.079 53.491 54.000 -0.716 0.000 0.841 155 D CB 2.805 42.749 40.800 -1.427 0.000 1.223 155 D HN 0.473 nan 8.370 nan 0.000 0.470 156 V N -1.800 118.040 119.914 -0.123 0.000 2.914 156 V HA 0.974 5.094 4.120 -0.000 0.000 0.314 156 V C -0.896 175.366 176.094 0.280 0.000 1.084 156 V CA -0.856 61.507 62.300 0.105 0.000 0.963 156 V CB 1.716 33.628 31.823 0.147 0.000 1.025 156 V HN 0.679 nan 8.190 nan 0.000 0.432 157 A N 1.982 124.809 122.820 0.013 0.000 2.488 157 A HA 0.951 5.271 4.320 -0.000 0.000 0.298 157 A C -0.897 176.193 177.584 -0.823 0.000 1.044 157 A CA -0.359 51.431 52.037 -0.412 0.000 0.693 157 A CB 1.971 20.676 19.000 -0.492 0.000 1.272 157 A HN 1.291 nan 8.150 nan 0.000 0.402 158 E N 0.661 120.174 120.200 -1.144 0.000 2.401 158 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 158 E C -1.796 174.354 176.600 -0.749 0.000 1.039 158 E CA -0.574 55.175 56.400 -1.085 0.000 0.814 158 E CB 0.544 29.734 29.700 -0.850 0.000 1.275 158 E HN 0.604 nan 8.360 nan 0.000 0.448 159 W N 1.969 123.055 121.300 -0.356 0.000 2.343 159 W HA 0.210 4.870 4.660 -0.000 0.000 0.337 159 W C 1.067 177.680 176.519 0.157 0.000 1.320 159 W CA 0.099 57.342 57.345 -0.170 0.000 1.290 159 W CB 0.413 29.605 29.460 -0.446 0.000 1.206 159 W HN 0.312 nan 8.180 nan 0.000 0.565 163 P HA -0.086 nan 4.420 nan 0.000 0.264 163 P C 0.743 178.092 177.300 0.082 0.000 1.179 163 P CA 0.569 63.723 63.100 0.090 0.000 0.763 163 P CB 0.661 32.405 31.700 0.072 0.000 0.806 164 T N -1.026 113.580 114.554 0.086 0.000 3.069 164 T HA 0.528 4.878 4.350 -0.000 0.000 0.252 164 T C 0.423 175.159 174.700 0.060 0.000 1.053 164 T CA 0.041 62.185 62.100 0.073 0.000 0.964 164 T CB 0.183 69.100 68.868 0.081 0.000 1.005 164 T HN 0.502 nan 8.240 nan 0.000 0.532 165 A N 0.335 123.190 122.820 0.059 0.000 2.549 165 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 165 A C 0.641 178.252 177.584 0.046 0.000 1.061 165 A CA -0.795 51.271 52.037 0.048 0.000 0.690 165 A CB 0.712 19.739 19.000 0.045 0.000 1.287 165 A HN 0.197 nan 8.150 nan 0.000 0.402 166 L N 0.413 121.659 121.223 0.038 0.000 2.127 166 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 166 L C 1.984 178.876 176.870 0.036 0.000 1.089 166 L CA 1.928 56.789 54.840 0.036 0.000 0.757 166 L CB -0.385 41.692 42.059 0.029 0.000 0.899 166 L HN 0.973 nan 8.230 nan 0.000 0.434 167 D N -0.864 119.556 120.400 0.032 0.000 2.378 167 D HA -0.198 4.442 4.640 -0.000 0.000 0.222 167 D C 1.639 177.959 176.300 0.033 0.000 0.980 167 D CA 0.748 54.764 54.000 0.027 0.000 0.907 167 D CB -0.222 40.588 40.800 0.017 0.000 0.899 167 D HN 0.404 nan 8.370 nan 0.000 0.527 168 Q N -0.365 119.465 119.800 0.050 0.000 2.360 168 Q HA 0.250 4.590 4.340 -0.000 0.000 0.202 168 Q C 1.964 178.009 176.000 0.075 0.000 0.915 168 Q CA -0.120 55.725 55.803 0.071 0.000 0.943 168 Q CB 0.300 29.088 28.738 0.084 0.000 1.064 168 Q HN 0.360 nan 8.270 nan 0.000 0.511 169 I N 0.484 121.089 120.570 0.058 0.000 2.286 169 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 169 I C 2.249 178.401 176.117 0.057 0.000 1.115 169 I CA 1.220 62.553 61.300 0.055 0.000 1.392 169 I CB -0.464 37.563 38.000 0.046 0.000 1.065 169 I HN 0.305 nan 8.210 nan 0.000 0.418 170 G N -0.417 108.413 108.800 0.049 0.000 2.440 170 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 170 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 170 G C 1.533 176.475 174.900 0.069 0.000 1.154 170 G CA 1.125 46.247 45.100 0.036 0.000 0.767 170 G HN 0.478 nan 8.290 nan 0.000 0.552 171 H N -0.471 118.569 119.070 -0.051 0.000 2.352 171 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 171 H C 2.516 177.835 175.328 -0.014 0.000 1.097 171 H CA 1.100 57.101 56.048 -0.077 0.000 1.311 171 H CB 0.059 29.733 29.762 -0.147 0.000 1.377 171 H HN 0.286 nan 8.280 nan 0.000 0.504 172 L N 1.187 122.460 121.223 0.084 0.000 1.989 172 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 172 L C 2.276 179.174 176.870 0.046 0.000 1.071 172 L CA 1.737 56.604 54.840 0.045 0.000 0.749 172 L CB -0.689 41.401 42.059 0.051 0.000 0.890 172 L HN 0.359 nan 8.230 nan 0.000 0.431 173 Q N -0.503 119.326 119.800 0.048 0.000 2.135 173 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 173 Q C 2.249 178.269 176.000 0.035 0.000 0.981 173 Q CA 1.594 57.417 55.803 0.033 0.000 0.856 173 Q CB -0.429 28.328 28.738 0.031 0.000 0.902 173 Q HN 0.730 nan 8.270 nan 0.000 0.425 174 A N 1.424 124.279 122.820 0.059 0.000 1.902 174 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 174 A C 1.456 179.079 177.584 0.066 0.000 1.181 174 A CA 1.110 53.185 52.037 0.065 0.000 0.623 174 A CB -0.748 18.304 19.000 0.086 0.000 0.818 174 A HN 0.396 nan 8.150 nan 0.000 0.443 178 Q N 1.486 121.298 119.800 0.019 0.000 2.135 178 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 178 Q C 2.075 178.099 176.000 0.039 0.000 0.981 178 Q CA 2.142 57.971 55.803 0.043 0.000 0.856 178 Q CB -0.200 28.573 28.738 0.060 0.000 0.902 178 Q HN 0.682 nan 8.270 nan 0.000 0.425 179 G N 0.507 109.291 108.800 -0.027 0.000 2.408 179 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 179 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 179 G C 1.366 176.281 174.900 0.025 0.000 1.150 179 G CA 0.359 45.435 45.100 -0.040 0.000 0.776 179 G HN 0.172 nan 8.290 nan 0.000 0.542 180 L N -0.106 121.124 121.223 0.012 0.000 2.131 180 L HA 0.140 4.480 4.340 -0.000 0.000 0.206 180 L C 2.796 179.688 176.870 0.036 0.000 1.087 180 L CA 0.275 55.127 54.840 0.020 0.000 0.767 180 L CB -0.362 41.699 42.059 0.003 0.000 0.917 180 L HN 0.172 nan 8.230 nan 0.000 0.441 181 L N -1.271 119.979 121.223 0.045 0.000 2.131 181 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 181 L C 2.553 179.460 176.870 0.061 0.000 1.092 181 L CA 1.291 56.157 54.840 0.044 0.000 0.759 181 L CB -0.540 41.547 42.059 0.047 0.000 0.903 181 L HN 0.236 nan 8.230 nan 0.000 0.435 182 Y N 0.531 120.824 120.300 -0.012 0.000 2.314 182 Y HA -0.148 4.402 4.550 -0.000 0.000 0.293 182 Y C 2.483 178.372 175.900 -0.018 0.000 1.129 182 Y CA 0.945 59.038 58.100 -0.013 0.000 1.201 182 Y CB -0.051 38.400 38.460 -0.015 0.000 0.999 182 Y HN 0.095 nan 8.280 nan 0.000 0.541 183 A N 0.174 123.053 122.820 0.098 0.000 1.908 183 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 183 A C 2.257 179.802 177.584 -0.064 0.000 1.181 183 A CA 2.107 54.160 52.037 0.025 0.000 0.627 183 A CB -0.944 18.078 19.000 0.037 0.000 0.818 183 A HN 0.642 nan 8.150 nan 0.000 0.445 184 I N -2.571 117.964 120.570 -0.059 0.000 3.081 184 I HA 0.315 4.485 4.170 -0.000 0.000 0.274 184 I C 1.034 177.092 176.117 -0.099 0.000 1.178 184 I CA 0.953 62.213 61.300 -0.067 0.000 1.460 184 I CB 0.342 38.321 38.000 -0.035 0.000 1.137 184 I HN 0.205 nan 8.210 nan 0.000 0.443 185 A N 1.961 124.710 122.820 -0.119 0.000 3.258 185 A HA 0.545 4.865 4.320 -0.000 0.000 0.318 185 A C -2.589 174.872 177.584 -0.205 0.000 0.990 185 A CA -1.211 50.750 52.037 -0.126 0.000 0.885 185 A CB -0.593 18.370 19.000 -0.060 0.000 1.090 185 A HN 0.040 nan 8.150 nan 0.000 0.479 186 P HA 0.138 nan 4.420 nan 0.000 0.266 186 P C 0.255 177.417 177.300 -0.229 0.000 1.186 186 P CA 0.714 63.398 63.100 -0.694 0.000 0.767 186 P CB 0.901 32.122 31.700 -0.798 0.000 0.820 187 S N 0.117 115.800 115.700 -0.028 0.000 2.595 187 S HA 0.574 5.044 4.470 -0.000 0.000 0.281 187 S C 1.135 175.818 174.600 0.138 0.000 1.117 187 S CA 0.134 58.369 58.200 0.059 0.000 0.873 187 S CB 0.936 64.182 63.200 0.076 0.000 1.108 187 S HN 0.334 nan 8.310 nan 0.000 0.477 188 D N 1.418 121.877 120.400 0.099 0.000 2.117 188 D HA 0.055 4.695 4.640 -0.000 0.000 0.198 188 D C 2.209 178.592 176.300 0.138 0.000 0.982 188 D CA 1.799 55.867 54.000 0.113 0.000 0.828 188 D CB -1.344 39.504 40.800 0.080 0.000 0.967 188 D HN 1.064 nan 8.370 nan 0.000 0.464 189 V N 0.371 120.358 119.914 0.123 0.000 2.568 189 V HA 0.400 4.520 4.120 -0.000 0.000 0.253 189 V C 2.111 178.298 176.094 0.155 0.000 1.072 189 V CA 1.803 64.179 62.300 0.127 0.000 1.084 189 V CB -1.191 30.693 31.823 0.102 0.000 0.676 189 V HN 0.670 nan 8.190 nan 0.000 0.469 190 A N 0.646 123.575 122.820 0.182 0.000 2.488 190 A HA 0.395 4.714 4.320 -0.000 0.000 0.249 190 A C 0.932 178.629 177.584 0.188 0.000 1.083 190 A CA 0.238 52.396 52.037 0.202 0.000 0.768 190 A CB -0.046 19.142 19.000 0.312 0.000 1.017 190 A HN 0.595 nan 8.150 nan 0.000 0.496 191 N N 1.143 119.961 118.700 0.196 0.000 2.332 191 N HA 0.152 4.892 4.740 -0.000 0.000 0.190 191 N C -0.117 175.556 175.510 0.271 0.000 1.117 191 N CA 0.385 53.616 53.050 0.302 0.000 0.883 191 N CB 0.291 38.940 38.487 0.271 0.000 1.089 191 N HN 0.682 nan 8.380 nan 0.000 0.480 192 I N 1.911 122.589 120.570 0.180 0.000 2.301 192 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 192 I C 1.100 177.132 176.117 -0.143 0.000 1.046 192 I CA -0.010 61.373 61.300 0.138 0.000 1.282 192 I CB 1.010 39.109 38.000 0.164 0.000 1.409 192 I HN -0.079 nan 8.210 nan 0.000 0.484 193 R N 2.778 123.094 120.500 -0.307 0.000 2.215 193 R HA 0.225 4.565 4.340 -0.000 0.000 0.190 193 R C -0.080 175.958 176.300 -0.436 0.000 0.968 193 R CA 0.372 55.957 56.100 -0.858 0.000 1.122 193 R CB 0.476 30.135 30.300 -1.068 0.000 1.151 193 R HN 0.441 nan 8.270 nan 0.000 0.582 194 T N 2.163 116.599 114.554 -0.198 0.000 2.840 194 T HA 0.435 4.785 4.350 -0.000 0.000 0.287 194 T C -0.472 174.140 174.700 -0.147 0.000 0.991 194 T CA -0.584 61.458 62.100 -0.097 0.000 0.964 194 T CB 2.036 70.906 68.868 0.003 0.000 0.954 194 T HN -0.026 nan 8.240 nan 0.000 0.438 195 L N 3.954 125.002 121.223 -0.291 0.000 2.397 195 L HA 0.536 4.876 4.340 -0.000 0.000 0.271 195 L C -0.237 176.582 176.870 -0.084 0.000 1.148 195 L CA -0.686 53.838 54.840 -0.528 0.000 0.825 195 L CB 0.411 42.124 42.059 -0.577 0.000 1.117 195 L HN 0.392 nan 8.230 nan 0.000 0.456 196 I N 1.864 122.566 120.570 0.221 0.000 2.569 196 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 196 I C 0.115 176.521 176.117 0.482 0.000 1.088 196 I CA -0.244 61.265 61.300 0.348 0.000 1.047 196 I CB 2.038 40.302 38.000 0.440 0.000 1.237 196 I HN 0.660 nan 8.210 nan 0.000 0.421 197 T N 2.431 117.115 114.554 0.218 0.000 2.910 197 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 197 T C -2.368 172.159 174.700 -0.288 0.000 1.050 197 T CA -1.913 60.202 62.100 0.025 0.000 1.011 197 T CB 2.303 71.160 68.868 -0.019 0.000 1.195 197 T HN 0.199 nan 8.240 nan 0.000 0.540 198 P HA -0.019 nan 4.420 nan 0.000 0.218 198 P C 0.948 178.017 177.300 -0.385 0.000 1.148 198 P CA 0.883 63.618 63.100 -0.609 0.000 0.822 198 P CB 0.017 31.420 31.700 -0.495 0.000 0.784 199 D N -1.344 118.920 120.400 -0.227 0.000 2.144 199 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 199 D C 1.752 177.975 176.300 -0.128 0.000 0.978 199 D CA 1.401 55.316 54.000 -0.143 0.000 0.833 199 D CB -0.714 40.035 40.800 -0.084 0.000 0.961 199 D HN 0.167 nan 8.370 nan 0.000 0.470 200 T N 1.587 116.079 114.554 -0.104 0.000 2.684 200 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 200 T C 2.303 176.963 174.700 -0.068 0.000 1.036 200 T CA 0.750 62.818 62.100 -0.053 0.000 1.148 200 T CB -0.357 68.513 68.868 0.004 0.000 0.863 200 T HN 0.141 nan 8.240 nan 0.000 0.436 201 L N 0.797 121.922 121.223 -0.164 0.000 2.056 201 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 201 L C 3.151 179.874 176.870 -0.244 0.000 1.078 201 L CA 1.119 55.834 54.840 -0.208 0.000 0.749 201 L CB -0.812 40.966 42.059 -0.468 0.000 0.901 201 L HN 0.252 nan 8.230 nan 0.000 0.433 202 A N -0.243 122.355 122.820 -0.370 0.000 1.917 202 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 202 A C 2.229 179.836 177.584 0.039 0.000 1.182 202 A CA 2.154 54.137 52.037 -0.089 0.000 0.633 202 A CB -0.543 18.422 19.000 -0.059 0.000 0.819 202 A HN 0.409 nan 8.150 nan 0.000 0.448 203 Q N -0.081 119.718 119.800 -0.001 0.000 2.079 203 Q HA -0.037 4.302 4.340 -0.000 0.000 0.200 203 Q C 1.779 177.830 176.000 0.086 0.000 0.974 203 Q CA 1.686 57.507 55.803 0.029 0.000 0.840 203 Q CB -0.451 28.276 28.738 -0.018 0.000 0.898 203 Q HN 0.682 nan 8.270 nan 0.000 0.430 204 I N 0.196 120.821 120.570 0.092 0.000 2.163 204 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 204 I C 2.208 178.427 176.117 0.171 0.000 1.085 204 I CA 1.217 62.605 61.300 0.147 0.000 1.347 204 I CB -0.552 37.601 38.000 0.254 0.000 1.044 204 I HN 0.312 nan 8.210 nan 0.000 0.408 205 A N -0.079 122.907 122.820 0.277 0.000 1.883 205 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 205 A C 2.350 179.998 177.584 0.107 0.000 1.186 205 A CA 2.027 54.261 52.037 0.328 0.000 0.624 205 A CB -1.170 18.055 19.000 0.374 0.000 0.822 205 A HN 0.560 nan 8.150 nan 0.000 0.444 206 H N 0.185 119.273 119.070 0.030 0.000 2.319 206 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 206 H C 1.321 176.595 175.328 -0.090 0.000 1.097 206 H CA 2.080 58.118 56.048 -0.017 0.000 1.285 206 H CB -0.210 29.549 29.762 -0.006 0.000 1.368 206 H HN 0.405 nan 8.280 nan 0.000 0.495 207 D N 0.299 120.702 120.400 0.005 0.000 2.218 207 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 207 D C 1.004 177.125 176.300 -0.298 0.000 0.976 207 D CA 0.862 54.807 54.000 -0.091 0.000 0.853 207 D CB -0.178 40.594 40.800 -0.046 0.000 0.939 207 D HN 0.465 nan 8.370 nan 0.000 0.481 208 N N -0.267 118.118 118.700 -0.525 0.000 2.235 208 N HA 0.000 4.740 4.740 -0.000 0.000 0.231 208 N C -0.469 174.533 175.510 -0.846 0.000 1.177 208 N CA 0.141 52.654 53.050 -0.894 0.000 0.874 208 N CB 1.117 38.456 38.487 -1.913 0.000 1.097 208 N HN -0.126 nan 8.380 nan 0.000 0.518 209 T N 0.910 115.194 114.554 -0.450 0.000 3.946 209 T HA -0.156 4.194 4.350 -0.000 0.000 0.356 209 T C -0.340 174.367 174.700 0.012 0.000 0.758 209 T CA 0.853 62.830 62.100 -0.204 0.000 1.911 209 T CB -1.424 67.364 68.868 -0.134 0.000 1.835 209 T HN 0.374 nan 8.240 nan 0.000 0.807 210 W N 0.203 121.550 121.300 0.080 0.000 2.594 210 W HA 0.651 5.311 4.660 -0.000 0.000 0.365 210 W C 0.541 177.103 176.519 0.071 0.000 1.196 210 W CA -0.966 56.443 57.345 0.105 0.000 1.258 210 W CB 0.384 29.949 29.460 0.174 0.000 1.405 210 W HN -0.043 nan 8.180 nan 0.000 0.640 211 T N 1.469 116.196 114.554 0.289 0.000 2.823 211 T HA 0.335 4.685 4.350 -0.000 0.000 0.279 211 T C -1.464 173.344 174.700 0.181 0.000 0.998 211 T CA -0.307 61.898 62.100 0.174 0.000 0.994 211 T CB 1.256 70.167 68.868 0.072 0.000 0.960 211 T HN 0.181 nan 8.240 nan 0.000 0.448 212 Y N 1.953 122.295 120.300 0.071 0.000 2.341 212 Y HA 0.516 5.066 4.550 -0.000 0.000 0.337 212 Y C -0.344 175.567 175.900 0.018 0.000 1.014 212 Y CA -0.598 57.525 58.100 0.037 0.000 1.111 212 Y CB 1.381 39.885 38.460 0.073 0.000 1.194 212 Y HN 0.574 nan 8.280 nan 0.000 0.462 213 T N 6.243 120.365 114.554 -0.721 0.000 2.892 213 T HA 0.604 4.953 4.350 -0.000 0.000 0.311 213 T C -0.398 173.883 174.700 -0.699 0.000 1.033 213 T CA -0.551 61.246 62.100 -0.505 0.000 0.991 213 T CB 0.504 69.200 68.868 -0.287 0.000 0.981 213 T HN 0.880 nan 8.240 nan 0.000 0.457 214 A N 2.963 125.517 122.820 -0.443 0.000 2.540 214 A HA 0.621 4.941 4.320 -0.000 0.000 0.239 214 A C 0.985 178.515 177.584 -0.090 0.000 1.061 214 A CA 0.127 52.070 52.037 -0.157 0.000 0.758 214 A CB 0.014 19.049 19.000 0.058 0.000 0.991 214 A HN 0.921 nan 8.150 nan 0.000 0.502 215 G N 0.303 109.104 108.800 0.002 0.000 3.008 215 G HA2 0.606 4.566 3.960 -0.000 0.000 0.181 215 G HA3 0.606 4.566 3.960 -0.000 0.000 0.181 215 G C 0.169 175.105 174.900 0.059 0.000 1.309 215 G CA 0.283 45.399 45.100 0.026 0.000 1.009 215 G HN 1.182 nan 8.290 nan 0.000 0.584 216 T N -0.966 113.614 114.554 0.043 0.000 2.909 216 T HA 0.568 4.918 4.350 -0.000 0.000 0.286 216 T C 0.280 175.007 174.700 0.045 0.000 1.002 216 T CA -0.636 61.486 62.100 0.036 0.000 1.074 216 T CB 1.277 70.150 68.868 0.009 0.000 0.984 216 T HN 0.210 nan 8.240 nan 0.000 0.495 217 I N 2.527 123.133 120.570 0.061 0.000 2.529 217 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 217 I C 0.076 176.217 176.117 0.040 0.000 1.082 217 I CA -0.512 60.835 61.300 0.079 0.000 1.406 217 I CB 1.164 39.226 38.000 0.102 0.000 1.405 217 I HN 0.509 nan 8.210 nan 0.000 0.548 218 V N 6.703 126.636 119.914 0.031 0.000 2.333 218 V HA 0.193 4.313 4.120 -0.000 0.000 0.274 218 V C 0.311 176.475 176.094 0.117 0.000 1.028 218 V CA -0.786 61.531 62.300 0.028 0.000 0.851 218 V CB 1.061 32.844 31.823 -0.066 0.000 1.000 218 V HN 0.582 nan 8.190 nan 0.000 0.456 219 E N 3.668 123.932 120.200 0.107 0.000 2.194 219 E HA 0.333 4.683 4.350 -0.000 0.000 0.284 219 E C -0.720 175.962 176.600 0.137 0.000 1.035 219 E CA -0.095 56.381 56.400 0.126 0.000 0.836 219 E CB 1.593 31.347 29.700 0.091 0.000 1.070 219 E HN 0.559 nan 8.360 nan 0.000 0.401 220 D N 3.897 124.391 120.400 0.157 0.000 2.668 220 D HA 0.120 4.760 4.640 -0.000 0.000 0.247 220 D C -1.968 174.385 176.300 0.089 0.000 1.268 220 D CA -1.365 52.704 54.000 0.115 0.000 0.842 220 D CB 1.141 42.010 40.800 0.115 0.000 1.399 220 D HN 0.116 nan 8.370 nan 0.000 0.530 221 P HA -0.067 nan 4.420 nan 0.000 0.225 221 P C 1.232 178.542 177.300 0.016 0.000 1.156 221 P CA 0.765 63.898 63.100 0.055 0.000 0.787 221 P CB 0.058 31.787 31.700 0.048 0.000 0.802 222 T N -2.542 112.018 114.554 0.011 0.000 3.113 222 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 222 T C 1.020 175.709 174.700 -0.019 0.000 1.143 222 T CA -0.030 62.064 62.100 -0.010 0.000 1.090 222 T CB -1.036 67.831 68.868 -0.002 0.000 0.922 222 T HN -0.041 nan 8.240 nan 0.000 0.521 223 L N 2.082 123.297 121.223 -0.013 0.000 2.514 223 L HA 0.132 4.471 4.340 -0.000 0.000 0.280 223 L C 1.112 177.957 176.870 -0.041 0.000 1.223 223 L CA -0.352 54.480 54.840 -0.014 0.000 0.864 223 L CB 0.297 42.347 42.059 -0.015 0.000 1.118 223 L HN 0.067 nan 8.230 nan 0.000 0.494 224 D N 0.892 121.288 120.400 -0.007 0.000 2.378 224 D HA -0.081 4.559 4.640 -0.000 0.000 0.227 224 D C 1.265 177.532 176.300 -0.055 0.000 1.012 224 D CA 0.534 54.493 54.000 -0.069 0.000 0.905 224 D CB 0.023 40.862 40.800 0.066 0.000 0.895 224 D HN 0.552 nan 8.370 nan 0.000 0.532 225 D N 0.598 120.982 120.400 -0.028 0.000 2.123 225 D HA -0.154 4.485 4.640 -0.000 0.000 0.196 225 D C 2.058 178.073 176.300 -0.475 0.000 0.992 225 D CA 1.492 55.433 54.000 -0.098 0.000 0.833 225 D CB 0.003 40.761 40.800 -0.070 0.000 0.954 225 D HN 0.167 nan 8.370 nan 0.000 0.455 226 A N 0.023 122.419 122.820 -0.707 0.000 1.873 226 A HA -0.230 4.089 4.320 -0.000 0.000 0.215 226 A C 1.995 179.307 177.584 -0.453 0.000 1.186 226 A CA 1.999 53.507 52.037 -0.881 0.000 0.616 226 A CB -1.034 17.626 19.000 -0.568 0.000 0.823 226 A HN 0.423 nan 8.150 nan 0.000 0.442 227 H N -1.837 116.950 119.070 -0.472 0.000 2.319 227 H HA -0.238 4.318 4.556 -0.000 0.000 0.297 227 H C 1.820 176.846 175.328 -0.504 0.000 1.097 227 H CA 2.493 58.223 56.048 -0.531 0.000 1.285 227 H CB -0.335 28.989 29.762 -0.731 0.000 1.368 227 H HN 0.690 nan 8.280 nan 0.000 0.495 228 W N 0.233 121.480 121.300 -0.089 0.000 2.436 228 W HA -0.002 4.658 4.660 -0.000 0.000 0.284 228 W C 2.520 178.958 176.519 -0.135 0.000 1.225 228 W CA 0.586 57.870 57.345 -0.101 0.000 1.271 228 W CB 0.051 29.510 29.460 -0.002 0.000 1.114 228 W HN 0.260 nan 8.180 nan 0.000 0.559 229 E N 0.949 121.153 120.200 0.007 0.000 2.106 229 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 229 E C 1.812 178.396 176.600 -0.026 0.000 0.984 229 E CA 1.307 57.709 56.400 0.004 0.000 0.806 229 E CB -0.449 29.217 29.700 -0.056 0.000 0.750 229 E HN 0.234 nan 8.360 nan 0.000 0.458 230 I N 0.260 120.756 120.570 -0.124 0.000 2.179 230 I HA -0.307 3.862 4.170 -0.000 0.000 0.242 230 I C 2.339 178.389 176.117 -0.112 0.000 1.088 230 I CA 1.161 62.389 61.300 -0.120 0.000 1.357 230 I CB -0.417 37.474 38.000 -0.182 0.000 1.051 230 I HN 0.153 nan 8.210 nan 0.000 0.409 231 A N 0.327 123.046 122.820 -0.169 0.000 1.908 231 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 231 A C 2.388 179.976 177.584 0.007 0.000 1.181 231 A CA 2.620 54.599 52.037 -0.097 0.000 0.627 231 A CB -1.210 17.733 19.000 -0.095 0.000 0.818 231 A HN 0.410 nan 8.150 nan 0.000 0.445 232 T N -0.219 114.365 114.554 0.050 0.000 2.720 232 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 232 T C 1.986 176.718 174.700 0.053 0.000 1.037 232 T CA 1.975 64.119 62.100 0.073 0.000 1.144 232 T CB -0.545 68.386 68.868 0.105 0.000 0.864 232 T HN 0.590 nan 8.240 nan 0.000 0.444 233 T N 2.464 117.039 114.554 0.036 0.000 2.777 233 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 233 T C 2.044 176.755 174.700 0.019 0.000 1.040 233 T CA 0.894 63.014 62.100 0.033 0.000 1.141 233 T CB -0.326 68.556 68.868 0.024 0.000 0.868 233 T HN 0.321 nan 8.240 nan 0.000 0.444 234 N N 1.738 120.439 118.700 0.001 0.000 2.084 234 N HA -0.017 4.722 4.740 -0.000 0.000 0.190 234 N C 2.133 177.649 175.510 0.010 0.000 1.030 234 N CA 1.385 54.432 53.050 -0.003 0.000 0.849 234 N CB -0.625 37.849 38.487 -0.023 0.000 1.012 234 N HN 0.425 nan 8.380 nan 0.000 0.423 235 A N 0.984 123.816 122.820 0.019 0.000 1.969 235 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 235 A C 2.319 179.923 177.584 0.034 0.000 1.169 235 A CA 0.773 52.827 52.037 0.028 0.000 0.635 235 A CB -0.626 18.398 19.000 0.040 0.000 0.810 235 A HN 0.219 nan 8.150 nan 0.000 0.445 236 L N -1.135 120.112 121.223 0.040 0.000 2.291 236 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 236 L C 2.359 179.249 176.870 0.034 0.000 1.120 236 L CA 0.426 55.293 54.840 0.046 0.000 0.799 236 L CB -0.352 41.743 42.059 0.060 0.000 0.925 236 L HN 0.384 nan 8.230 nan 0.000 0.446 237 L N -0.592 120.646 121.223 0.026 0.000 2.127 237 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 237 L C 2.369 179.249 176.870 0.017 0.000 1.089 237 L CA 1.786 56.637 54.840 0.018 0.000 0.757 237 L CB -0.317 41.750 42.059 0.013 0.000 0.899 237 L HN 0.203 nan 8.230 nan 0.000 0.434 238 T N -1.853 112.712 114.554 0.019 0.000 2.939 238 T HA -0.075 4.275 4.350 -0.000 0.000 0.254 238 T C 1.697 176.409 174.700 0.020 0.000 1.041 238 T CA 1.083 63.194 62.100 0.018 0.000 1.142 238 T CB 0.044 68.922 68.868 0.018 0.000 0.874 238 T HN 0.299 nan 8.240 nan 0.000 0.452 239 E N 0.370 120.586 120.200 0.027 0.000 2.112 239 E HA 0.148 4.498 4.350 -0.000 0.000 0.190 239 E C 0.232 176.848 176.600 0.027 0.000 0.979 239 E CA 0.208 56.626 56.400 0.030 0.000 0.814 239 E CB 0.013 29.738 29.700 0.041 0.000 0.762 239 E HN 0.383 nan 8.360 nan 0.000 0.460 240 L N 1.386 122.625 121.223 0.028 0.000 2.456 240 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 240 L C 0.637 177.512 176.870 0.009 0.000 1.189 240 L CA -0.268 54.584 54.840 0.019 0.000 0.846 240 L CB 0.190 42.262 42.059 0.021 0.000 1.111 240 L HN 0.021 nan 8.230 nan 0.000 0.475 241 K N 5.670 126.070 120.400 -0.000 0.000 2.220 241 K HA 0.518 4.838 4.320 -0.000 0.000 0.283 241 K C -0.668 175.926 176.600 -0.009 0.000 1.098 241 K CA 0.018 56.302 56.287 -0.005 0.000 0.928 241 K CB -0.413 32.082 32.500 -0.009 0.000 1.214 241 K HN 0.501 nan 8.250 nan 0.000 0.442 242 L N 1.490 122.711 121.223 -0.004 0.000 2.322 242 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 242 L C 1.106 177.973 176.870 -0.005 0.000 1.012 242 L CA -1.167 53.670 54.840 -0.005 0.000 0.815 242 L CB 2.256 44.315 42.059 -0.000 0.000 1.295 242 L HN 0.781 nan 8.230 nan 0.000 0.438 243 S N -0.387 115.309 115.700 -0.006 0.000 2.584 243 S HA 0.048 4.518 4.470 -0.000 0.000 0.270 243 S C 0.952 175.551 174.600 -0.002 0.000 1.346 243 S CA -0.228 57.969 58.200 -0.005 0.000 1.018 243 S CB 1.232 64.428 63.200 -0.006 0.000 0.899 243 S HN 0.665 nan 8.310 nan 0.000 0.542 244 T N 1.361 115.914 114.554 -0.001 0.000 2.788 244 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 244 T C 1.346 176.046 174.700 0.000 0.000 1.044 244 T CA 1.996 64.096 62.100 -0.000 0.000 1.139 244 T CB -0.681 68.187 68.868 -0.000 0.000 0.867 244 T HN 0.863 nan 8.240 nan 0.000 0.454 245 D N 0.543 120.943 120.400 -0.001 0.000 2.097 245 D HA -0.057 4.582 4.640 -0.000 0.000 0.197 245 D C 1.996 178.296 176.300 0.000 0.000 0.984 245 D CA 0.564 54.564 54.000 -0.000 0.000 0.826 245 D CB -0.348 40.451 40.800 -0.001 0.000 0.973 245 D HN 0.142 nan 8.370 nan 0.000 0.460 246 L N 0.799 122.022 121.223 -0.001 0.000 2.042 246 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 246 L C 2.229 179.101 176.870 0.002 0.000 1.076 246 L CA 1.575 56.415 54.840 0.000 0.000 0.749 246 L CB -0.569 41.489 42.059 -0.002 0.000 0.893 246 L HN -0.026 nan 8.230 nan 0.000 0.432 247 R N -0.035 120.467 120.500 0.003 0.000 2.112 247 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 247 R C 1.772 178.075 176.300 0.005 0.000 1.137 247 R CA 2.020 58.123 56.100 0.004 0.000 0.944 247 R CB -0.892 29.410 30.300 0.004 0.000 0.857 247 R HN 0.489 nan 8.270 nan 0.000 0.435 248 D N -0.566 119.837 120.400 0.004 0.000 2.317 248 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 248 D C 1.841 178.144 176.300 0.005 0.000 0.966 248 D CA 0.624 54.627 54.000 0.005 0.000 0.876 248 D CB -0.018 40.784 40.800 0.004 0.000 0.927 248 D HN 0.221 nan 8.370 nan 0.000 0.519 249 R N -0.035 120.468 120.500 0.005 0.000 2.173 249 R HA 0.067 4.406 4.340 -0.000 0.000 0.208 249 R C 2.021 178.326 176.300 0.007 0.000 1.035 249 R CA 0.316 56.419 56.100 0.005 0.000 1.004 249 R CB 0.245 30.547 30.300 0.004 0.000 0.917 249 R HN 0.057 nan 8.270 nan 0.000 0.462 250 V N 1.013 120.931 119.914 0.007 0.000 2.649 250 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 250 V C 2.150 178.250 176.094 0.010 0.000 1.054 250 V CA 1.200 63.506 62.300 0.009 0.000 1.073 250 V CB -0.321 31.508 31.823 0.009 0.000 0.699 250 V HN 0.194 nan 8.190 nan 0.000 0.463 251 K N 0.504 120.909 120.400 0.009 0.000 2.089 251 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 251 K C -0.409 176.198 176.600 0.012 0.000 1.048 251 K CA 2.174 58.466 56.287 0.009 0.000 0.926 251 K CB -0.828 31.676 32.500 0.008 0.000 0.714 251 K HN 0.465 nan 8.250 nan 0.000 0.448 252 P HA -0.035 nan 4.420 nan 0.000 0.230 252 P C 0.845 178.162 177.300 0.028 0.000 1.168 252 P CA 0.488 63.601 63.100 0.023 0.000 0.793 252 P CB 0.185 31.898 31.700 0.020 0.000 0.851 253 L N -0.740 120.496 121.223 0.022 0.000 2.083 253 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 253 L C 2.364 179.248 176.870 0.023 0.000 1.083 253 L CA 1.683 56.537 54.840 0.023 0.000 0.752 253 L CB -1.481 40.588 42.059 0.017 0.000 0.899 253 L HN -0.076 nan 8.230 nan 0.000 0.433 254 L N -1.237 119.995 121.223 0.015 0.000 2.056 254 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 254 L C 2.590 179.459 176.870 -0.002 0.000 1.078 254 L CA 1.162 56.004 54.840 0.003 0.000 0.749 254 L CB -0.655 41.403 42.059 -0.003 0.000 0.901 254 L HN 0.320 nan 8.230 nan 0.000 0.433 255 E N 1.184 121.392 120.200 0.014 0.000 2.077 255 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 255 E C 1.211 177.863 176.600 0.087 0.000 0.989 255 E CA 0.845 57.257 56.400 0.021 0.000 0.800 255 E CB 0.047 29.777 29.700 0.050 0.000 0.746 255 E HN 0.364 nan 8.360 nan 0.000 0.452 259 H N 1.487 120.550 119.070 -0.011 0.000 2.529 259 H HA 0.423 4.979 4.556 -0.000 0.000 0.277 259 H C 0.133 175.458 175.328 -0.005 0.000 1.004 259 H CA 0.058 56.101 56.048 -0.008 0.000 1.167 259 H CB 0.079 29.838 29.762 -0.005 0.000 1.445 259 H HN 0.341 nan 8.280 nan 0.000 0.554 260 N N 0.662 119.409 118.700 0.079 0.000 2.275 260 N HA 0.176 4.915 4.740 -0.000 0.000 0.236 260 N C 0.589 176.116 175.510 0.029 0.000 1.154 260 N CA 0.530 53.614 53.050 0.056 0.000 0.866 260 N CB 1.453 39.973 38.487 0.055 0.000 1.093 260 N HN 0.460 nan 8.380 nan 0.000 0.515 261 G N 0.199 109.005 108.800 0.011 0.000 2.746 261 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.685 261 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.685 261 G C 0.131 175.016 174.900 -0.025 0.000 1.350 261 G CA -0.051 45.047 45.100 -0.003 0.000 0.837 261 G HN 0.235 nan 8.290 nan 0.000 0.564 262 T N -2.356 112.175 114.554 -0.038 0.000 3.337 262 T HA 0.738 5.087 4.350 -0.000 0.000 0.299 262 T C 0.815 175.467 174.700 -0.080 0.000 0.998 262 T CA 1.294 63.352 62.100 -0.071 0.000 0.948 262 T CB 0.461 69.284 68.868 -0.075 0.000 1.170 262 T HN 2.197 nan 8.240 nan 0.000 0.508 263 A N 1.300 124.097 122.820 -0.040 0.000 2.351 263 A HA 0.695 5.015 4.320 -0.000 0.000 0.257 263 A C 0.505 178.083 177.584 -0.011 0.000 1.087 263 A CA -0.458 51.563 52.037 -0.027 0.000 0.798 263 A CB 0.337 19.342 19.000 0.008 0.000 1.033 263 A HN 0.431 nan 8.150 nan 0.000 0.488 264 S N 0.733 116.429 115.700 -0.008 0.000 2.565 264 S HA 0.382 4.851 4.470 -0.000 0.000 0.274 264 S C 0.331 175.046 174.600 0.192 0.000 1.309 264 S CA -0.414 57.824 58.200 0.063 0.000 1.043 264 S CB 0.302 63.484 63.200 -0.030 0.000 0.939 264 S HN 0.503 nan 8.310 nan 0.000 0.504 265 L N 2.238 123.606 121.223 0.243 0.000 2.492 265 L HA 0.175 4.515 4.340 -0.000 0.000 0.280 265 L C 1.058 178.150 176.870 0.370 0.000 1.240 265 L CA -0.425 54.530 54.840 0.192 0.000 0.831 265 L CB 0.034 42.104 42.059 0.019 0.000 1.100 265 L HN 0.751 nan 8.230 nan 0.000 0.505 266 A N 1.673 124.668 122.820 0.291 0.000 2.366 266 A HA 0.401 4.721 4.320 -0.000 0.000 0.250 266 A C 0.064 177.860 177.584 0.354 0.000 1.099 266 A CA -0.067 52.140 52.037 0.284 0.000 0.794 266 A CB 0.148 19.269 19.000 0.202 0.000 1.056 266 A HN 0.679 nan 8.150 nan 0.000 0.499 267 T N 1.422 116.120 114.554 0.241 0.000 2.792 267 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 267 T C -0.367 174.374 174.700 0.068 0.000 0.990 267 T CA -0.092 62.058 62.100 0.082 0.000 0.960 267 T CB 0.387 69.225 68.868 -0.051 0.000 0.939 267 T HN 0.551 nan 8.240 nan 0.000 0.439 268 F N 1.940 121.907 119.950 0.028 0.000 2.371 268 F HA 0.795 5.322 4.527 -0.000 0.000 0.329 268 F C 0.397 176.210 175.800 0.022 0.000 1.107 268 F CA -0.812 57.219 58.000 0.051 0.000 1.137 268 F CB 0.621 39.687 39.000 0.110 0.000 1.214 268 F HN 0.527 nan 8.300 nan 0.000 0.536 269 T N 0.004 114.721 114.554 0.272 0.000 2.896 269 T HA 0.917 5.267 4.350 -0.000 0.000 0.297 269 T C -0.505 174.401 174.700 0.343 0.000 1.108 269 T CA -0.307 61.916 62.100 0.204 0.000 1.004 269 T CB 1.331 70.249 68.868 0.085 0.000 1.159 269 T HN 1.617 nan 8.240 nan 0.000 0.499 270 G N 0.231 109.209 108.800 0.296 0.000 2.441 270 G HA2 0.585 4.545 3.960 -0.000 0.000 0.294 270 G HA3 0.585 4.545 3.960 -0.000 0.000 0.294 270 G C -2.048 172.824 174.900 -0.047 0.000 1.393 270 G CA -1.074 44.061 45.100 0.059 0.000 0.796 270 G HN 0.810 nan 8.290 nan 0.000 0.494 271 R N -0.017 120.302 120.500 -0.302 0.000 2.574 271 R HA 0.576 4.916 4.340 -0.000 0.000 0.288 271 R C -1.028 175.113 176.300 -0.266 0.000 1.004 271 R CA -0.835 55.102 56.100 -0.272 0.000 0.895 271 R CB 1.384 31.512 30.300 -0.287 0.000 1.191 271 R HN 0.370 nan 8.270 nan 0.000 0.444 272 I N 4.053 124.448 120.570 -0.292 0.000 2.304 272 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 272 I C -0.189 175.544 176.117 -0.640 0.000 1.018 272 I CA -0.244 60.841 61.300 -0.357 0.000 1.260 272 I CB 1.623 39.295 38.000 -0.547 0.000 1.390 272 I HN 0.601 nan 8.210 nan 0.000 0.475 273 T N 7.042 121.349 114.554 -0.412 0.000 2.749 273 T HA 0.462 4.812 4.350 -0.000 0.000 0.287 273 T C 0.174 174.694 174.700 -0.301 0.000 0.970 273 T CA -0.302 61.566 62.100 -0.388 0.000 0.980 273 T CB 0.528 69.276 68.868 -0.200 0.000 0.924 273 T HN 0.072 nan 8.240 nan 0.000 0.456 274 F N 0.000 119.818 119.950 -0.221 0.000 2.286 274 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 274 F CA 0.000 57.819 58.000 -0.302 0.000 1.383 274 F CB 0.000 38.755 39.000 -0.408 0.000 1.145 274 F HN 0.000 nan 8.300 nan 0.000 0.574