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 3mdz_1_A DATA FIRST_RESID 4 DATA SEQUENCE MHGWGYGQDD GPSHWHKLYP IAQGDRQSPI NIISSQAVYS PSLQPLELSY DATA SEQUENCE EACMSLSITN NGHSVQVDFN DSDDRTVVTG GPLEGPYRLK QFHFHWGKKH DATA SEQUENCE DVGSEHTVDG KSFPSELHLV HWNAKKYSTF GEAASAPDGL AVVGVFLETG DATA SEQUENCE DEHPSMNRLT DALYMVRFKG TKAQFSCFNP KCLLPASRHY WTYPGSLTTP DATA SEQUENCE PLSESVTWIV LREPICISER QMGKFRSLLF TSEDDERIHM VNNFRPPQPL DATA SEQUENCE KGRVVKASF 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.092 176.300 -0.347 0.000 1.140 4 M CA 0.000 55.100 55.300 -0.332 0.000 0.988 4 M CB 0.000 32.503 32.600 -0.161 0.000 1.302 5 H N -0.422 118.626 119.070 -0.037 0.000 2.740 5 H HA 0.552 5.108 4.556 -0.000 0.000 0.265 5 H C 0.412 175.724 175.328 -0.026 0.000 0.978 5 H CA 0.872 56.899 56.048 -0.035 0.000 1.198 5 H CB 1.108 30.846 29.762 -0.039 0.000 1.467 5 H HN 0.688 nan 8.280 nan 0.000 0.511 6 G N -0.280 108.568 108.800 0.079 0.000 2.506 6 G HA2 0.331 4.291 3.960 -0.000 0.000 0.292 6 G HA3 0.331 4.291 3.960 -0.000 0.000 0.292 6 G C -1.661 173.303 174.900 0.107 0.000 1.425 6 G CA -0.869 44.255 45.100 0.039 0.000 0.788 6 G HN 0.178 nan 8.290 nan 0.000 0.490 7 W N 0.180 121.454 121.300 -0.044 0.000 2.799 7 W HA 0.845 5.505 4.660 0.000 0.000 0.349 7 W C -0.109 176.348 176.519 -0.102 0.000 1.100 7 W CA -0.811 56.488 57.345 -0.076 0.000 1.174 7 W CB 1.371 30.640 29.460 -0.319 0.000 1.427 7 W HN 1.402 nan 8.180 nan 0.000 0.547 8 G N 0.732 109.688 108.800 0.260 0.000 2.529 8 G HA2 0.329 4.289 3.960 -0.000 0.000 0.238 8 G HA3 0.329 4.289 3.960 -0.000 0.000 0.238 8 G C -2.015 172.856 174.900 -0.048 0.000 1.207 8 G CA -0.542 44.504 45.100 -0.091 0.000 0.928 8 G HN 0.430 nan 8.290 nan 0.000 0.495 9 Y N 0.995 121.320 120.300 0.043 0.000 2.707 9 Y HA 0.477 5.026 4.550 -0.000 0.000 0.249 9 Y C 1.492 177.322 175.900 -0.116 0.000 1.166 9 Y CA -0.251 57.845 58.100 -0.008 0.000 1.184 9 Y CB 0.965 39.418 38.460 -0.010 0.000 1.240 9 Y HN 0.679 nan 8.280 nan 0.000 0.547 10 G N -0.308 108.477 108.800 -0.024 0.000 2.563 10 G HA2 0.091 4.051 3.960 -0.000 0.000 0.283 10 G HA3 0.091 4.051 3.960 -0.000 0.000 0.283 10 G C 0.679 175.595 174.900 0.026 0.000 1.309 10 G CA -0.277 44.806 45.100 -0.028 0.000 1.022 10 G HN 0.088 nan 8.290 nan 0.000 0.501 11 Q N -0.449 119.368 119.800 0.029 0.000 2.014 11 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 11 Q C 1.904 177.975 176.000 0.117 0.000 0.993 11 Q CA 2.207 58.047 55.803 0.061 0.000 0.850 11 Q CB -0.195 28.568 28.738 0.042 0.000 0.916 11 Q HN 0.658 nan 8.270 nan 0.000 0.417 12 D N 0.168 120.586 120.400 0.030 0.000 2.333 12 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 12 D C 0.645 176.899 176.300 -0.077 0.000 0.984 12 D CA 0.956 54.898 54.000 -0.096 0.000 0.873 12 D CB 0.139 40.870 40.800 -0.115 0.000 0.935 12 D HN 0.345 nan 8.370 nan 0.000 0.521 13 D N -0.551 119.891 120.400 0.070 0.000 2.479 13 D HA 0.127 4.767 4.640 -0.000 0.000 0.218 13 D C 0.986 177.479 176.300 0.322 0.000 1.177 13 D CA -0.370 53.724 54.000 0.157 0.000 0.830 13 D CB -0.319 40.533 40.800 0.087 0.000 1.014 13 D HN 0.027 nan 8.370 nan 0.000 0.503 14 G N 1.060 109.986 108.800 0.209 0.000 2.563 14 G HA2 0.337 4.297 3.960 -0.000 0.000 0.283 14 G HA3 0.337 4.297 3.960 -0.000 0.000 0.283 14 G C -1.619 172.924 174.900 -0.594 0.000 1.309 14 G CA -1.238 43.837 45.100 -0.041 0.000 1.022 14 G HN -0.172 nan 8.290 nan 0.000 0.501 15 P HA -0.112 nan 4.420 nan 0.000 0.217 15 P C 2.074 178.913 177.300 -0.768 0.000 1.151 15 P CA 1.594 63.681 63.100 -1.687 0.000 0.849 15 P CB 0.172 31.215 31.700 -1.096 0.000 0.787 16 S N -2.088 113.307 115.700 -0.508 0.000 2.474 16 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 16 S C 1.270 175.678 174.600 -0.321 0.000 0.997 16 S CA 0.916 58.880 58.200 -0.393 0.000 0.949 16 S CB -0.790 62.128 63.200 -0.470 0.000 0.766 16 S HN 0.364 nan 8.310 nan 0.000 0.517 17 H N -2.000 117.053 119.070 -0.027 0.000 2.755 17 H HA 0.141 4.697 4.556 -0.000 0.000 0.273 17 H C 0.900 176.259 175.328 0.052 0.000 1.055 17 H CA -0.321 55.720 56.048 -0.011 0.000 1.191 17 H CB -0.022 29.735 29.762 -0.008 0.000 1.536 17 H HN 0.402 nan 8.280 nan 0.000 0.529 18 W N 2.318 123.671 121.300 0.089 0.000 2.350 18 W HA -0.154 4.506 4.660 -0.000 0.000 0.289 18 W C 2.499 179.068 176.519 0.083 0.000 1.215 18 W CA 1.366 58.779 57.345 0.113 0.000 1.236 18 W CB -1.003 28.500 29.460 0.071 0.000 1.130 18 W HN 0.501 nan 8.180 nan 0.000 0.541 19 H N -0.002 119.238 119.070 0.283 0.000 2.518 19 H HA -0.077 4.479 4.556 -0.000 0.000 0.292 19 H C 1.455 176.835 175.328 0.087 0.000 1.068 19 H CA 1.493 57.637 56.048 0.160 0.000 1.275 19 H CB -0.609 29.209 29.762 0.094 0.000 1.375 19 H HN 0.169 nan 8.280 nan 0.000 0.563 20 K N 0.461 120.604 120.400 -0.429 0.000 2.148 20 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 20 K C 2.180 178.656 176.600 -0.206 0.000 1.050 20 K CA 1.147 57.256 56.287 -0.298 0.000 0.942 20 K CB 0.283 32.612 32.500 -0.286 0.000 0.724 20 K HN 0.310 nan 8.250 nan 0.000 0.446 21 L N -1.075 119.983 121.223 -0.276 0.000 2.575 21 L HA 0.091 4.430 4.340 -0.000 0.000 0.228 21 L C -0.070 176.341 176.870 -0.765 0.000 1.075 21 L CA 0.038 54.537 54.840 -0.569 0.000 0.867 21 L CB 0.502 42.053 42.059 -0.846 0.000 1.097 21 L HN 0.048 nan 8.230 nan 0.000 0.485 22 Y N -0.234 120.051 120.300 -0.026 0.000 2.787 22 Y HA 0.303 4.853 4.550 -0.000 0.000 0.352 22 Y C -1.751 174.171 175.900 0.037 0.000 1.027 22 Y CA -2.596 55.486 58.100 -0.031 0.000 1.219 22 Y CB 0.169 38.566 38.460 -0.105 0.000 1.110 22 Y HN -0.101 nan 8.280 nan 0.000 0.614 23 P HA -0.192 nan 4.420 nan 0.000 0.221 23 P C 1.699 179.069 177.300 0.115 0.000 1.145 23 P CA 1.260 64.430 63.100 0.118 0.000 0.795 23 P CB 0.664 32.404 31.700 0.066 0.000 0.775 24 I N -0.519 120.116 120.570 0.109 0.000 2.700 24 I HA -0.209 3.961 4.170 -0.000 0.000 0.261 24 I C 2.043 178.218 176.117 0.098 0.000 1.219 24 I CA 0.733 62.083 61.300 0.084 0.000 1.463 24 I CB -0.280 37.758 38.000 0.063 0.000 1.092 24 I HN -0.126 nan 8.210 nan 0.000 0.452 25 A N -0.157 122.750 122.820 0.144 0.000 1.997 25 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 25 A C 2.039 179.687 177.584 0.106 0.000 1.172 25 A CA 1.799 53.934 52.037 0.163 0.000 0.645 25 A CB -0.503 18.657 19.000 0.266 0.000 0.813 25 A HN 0.654 nan 8.150 nan 0.000 0.454 26 Q N -0.597 119.252 119.800 0.081 0.000 2.211 26 Q HA 0.303 4.643 4.340 -0.000 0.000 0.231 26 Q C 0.840 176.858 176.000 0.030 0.000 0.865 26 Q CA -0.073 55.748 55.803 0.030 0.000 0.997 26 Q CB 0.478 29.216 28.738 -0.001 0.000 1.101 26 Q HN 0.645 nan 8.270 nan 0.000 0.468 27 G N -0.132 108.695 108.800 0.045 0.000 2.535 27 G HA2 0.027 3.987 3.960 -0.000 0.000 0.282 27 G HA3 0.027 3.987 3.960 -0.000 0.000 0.282 27 G C -0.013 174.911 174.900 0.039 0.000 1.350 27 G CA -0.338 44.788 45.100 0.042 0.000 1.039 27 G HN 0.159 nan 8.290 nan 0.000 0.509 28 D N -1.156 119.271 120.400 0.044 0.000 2.379 28 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 28 D C 1.166 177.505 176.300 0.066 0.000 1.065 28 D CA 0.222 54.249 54.000 0.044 0.000 0.848 28 D CB 0.683 41.506 40.800 0.038 0.000 0.949 28 D HN 0.212 nan 8.370 nan 0.000 0.509 29 R N 0.970 121.521 120.500 0.084 0.000 2.903 29 R HA 0.197 4.537 4.340 -0.000 0.000 0.363 29 R C -0.258 176.132 176.300 0.149 0.000 1.161 29 R CA -0.310 55.866 56.100 0.126 0.000 1.109 29 R CB 0.772 31.146 30.300 0.123 0.000 1.399 29 R HN -0.022 nan 8.270 nan 0.000 0.587 30 Q N 0.400 120.272 119.800 0.120 0.000 2.235 30 Q HA 0.379 4.719 4.340 -0.000 0.000 0.250 30 Q C -0.312 175.760 176.000 0.121 0.000 0.909 30 Q CA -0.030 55.842 55.803 0.115 0.000 0.910 30 Q CB 2.381 31.164 28.738 0.075 0.000 1.223 30 Q HN 0.090 nan 8.270 nan 0.000 0.432 31 S N 2.558 118.328 115.700 0.117 0.000 2.607 31 S HA 0.672 5.142 4.470 -0.000 0.000 0.303 31 S C -2.304 172.244 174.600 -0.087 0.000 1.086 31 S CA -1.139 57.067 58.200 0.009 0.000 0.995 31 S CB 1.914 65.109 63.200 -0.007 0.000 1.084 31 S HN 0.448 nan 8.310 nan 0.000 0.507 32 P HA 0.545 nan 4.420 nan 0.000 0.293 32 P C -0.843 176.254 177.300 -0.339 0.000 1.304 32 P CA -0.619 62.100 63.100 -0.635 0.000 0.767 32 P CB 0.466 31.579 31.700 -0.977 0.000 1.247 33 I N -4.030 116.353 120.570 -0.311 0.000 3.145 33 I HA 0.592 4.762 4.170 -0.000 0.000 0.313 33 I C -0.719 175.306 176.117 -0.154 0.000 1.122 33 I CA -1.370 59.796 61.300 -0.224 0.000 0.987 33 I CB 2.003 39.782 38.000 -0.369 0.000 1.236 33 I HN 0.043 nan 8.210 nan 0.000 0.453 34 N N 2.573 121.182 118.700 -0.151 0.000 2.422 34 N HA 0.409 5.149 4.740 -0.000 0.000 0.264 34 N C -1.048 174.347 175.510 -0.192 0.000 1.063 34 N CA -0.316 52.655 53.050 -0.132 0.000 0.959 34 N CB 0.601 39.021 38.487 -0.112 0.000 1.087 34 N HN 0.617 nan 8.380 nan 0.000 0.483 35 I N 4.768 125.196 120.570 -0.236 0.000 2.308 35 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 35 I C 0.144 176.070 176.117 -0.317 0.000 1.078 35 I CA -0.501 60.568 61.300 -0.386 0.000 1.292 35 I CB 0.387 37.962 38.000 -0.708 0.000 1.423 35 I HN 0.384 nan 8.210 nan 0.000 0.493 36 I N 6.545 126.985 120.570 -0.217 0.000 2.329 36 I HA -0.008 4.162 4.170 -0.000 0.000 0.295 36 I C 1.765 177.830 176.117 -0.086 0.000 1.109 36 I CA 0.294 61.518 61.300 -0.127 0.000 1.297 36 I CB 0.578 38.528 38.000 -0.084 0.000 1.433 36 I HN 0.692 nan 8.210 nan 0.000 0.509 37 S N 4.330 120.010 115.700 -0.033 0.000 2.392 37 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 37 S C 1.696 176.375 174.600 0.132 0.000 1.041 37 S CA 1.565 59.853 58.200 0.146 0.000 1.026 37 S CB -0.371 62.973 63.200 0.240 0.000 0.845 37 S HN 0.752 nan 8.310 nan 0.000 0.465 38 S N 0.171 115.906 115.700 0.059 0.000 2.575 38 S HA 0.213 4.683 4.470 -0.000 0.000 0.215 38 S C 1.405 176.017 174.600 0.019 0.000 0.966 38 S CA -0.270 57.952 58.200 0.036 0.000 0.911 38 S CB -0.204 63.009 63.200 0.022 0.000 0.780 38 S HN 0.665 nan 8.310 nan 0.000 0.514 39 Q N 0.554 120.362 119.800 0.013 0.000 2.217 39 Q HA 0.458 4.798 4.340 -0.000 0.000 0.217 39 Q C 0.338 176.349 176.000 0.017 0.000 0.844 39 Q CA -0.106 55.699 55.803 0.004 0.000 0.957 39 Q CB 0.915 29.642 28.738 -0.017 0.000 1.127 39 Q HN 0.653 nan 8.270 nan 0.000 0.503 40 A N 1.066 123.916 122.820 0.049 0.000 2.477 40 A HA 0.278 4.597 4.320 -0.000 0.000 0.246 40 A C 0.157 177.780 177.584 0.064 0.000 1.078 40 A CA -0.138 51.956 52.037 0.095 0.000 0.770 40 A CB 0.415 19.556 19.000 0.235 0.000 1.011 40 A HN 0.090 nan 8.150 nan 0.000 0.494 41 V N 3.987 123.938 119.914 0.061 0.000 2.406 41 V HA 0.100 4.220 4.120 -0.000 0.000 0.272 41 V C 0.087 176.207 176.094 0.044 0.000 1.043 41 V CA -0.402 61.926 62.300 0.047 0.000 0.915 41 V CB 0.291 32.134 31.823 0.033 0.000 0.988 41 V HN 0.753 nan 8.190 nan 0.000 0.466 42 Y N 4.071 124.314 120.300 -0.095 0.000 2.702 42 Y HA 0.129 4.679 4.550 -0.000 0.000 0.336 42 Y C 0.791 176.637 175.900 -0.090 0.000 1.235 42 Y CA 0.219 58.235 58.100 -0.140 0.000 1.492 42 Y CB 0.739 39.115 38.460 -0.140 0.000 1.308 42 Y HN 0.622 nan 8.280 nan 0.000 0.589 43 S N 8.227 123.519 115.700 -0.680 0.000 2.389 43 S HA 0.197 4.667 4.470 -0.000 0.000 0.201 43 S C -2.037 172.162 174.600 -0.667 0.000 1.422 43 S CA -0.819 57.069 58.200 -0.520 0.000 1.216 43 S CB 1.129 64.185 63.200 -0.239 0.000 1.130 43 S HN 0.637 nan 8.310 nan 0.000 0.465 44 P HA -0.044 nan 4.420 nan 0.000 0.229 44 P C 1.334 178.509 177.300 -0.209 0.000 1.160 44 P CA 0.651 63.463 63.100 -0.481 0.000 0.777 44 P CB -0.108 31.426 31.700 -0.276 0.000 0.814 45 S N -0.266 115.330 115.700 -0.174 0.000 2.469 45 S HA -0.068 4.402 4.470 -0.000 0.000 0.238 45 S C 1.133 175.697 174.600 -0.060 0.000 0.998 45 S CA 0.264 58.411 58.200 -0.088 0.000 0.957 45 S CB -1.393 61.766 63.200 -0.069 0.000 0.764 45 S HN 0.107 nan 8.310 nan 0.000 0.514 46 L N 2.050 123.229 121.223 -0.073 0.000 2.490 46 L HA 0.133 4.473 4.340 -0.000 0.000 0.274 46 L C 0.960 177.843 176.870 0.022 0.000 1.201 46 L CA -0.045 54.794 54.840 -0.001 0.000 0.869 46 L CB 0.223 42.306 42.059 0.040 0.000 1.123 46 L HN 0.355 nan 8.230 nan 0.000 0.484 47 Q N 4.360 124.182 119.800 0.037 0.000 2.443 47 Q HA 0.234 4.574 4.340 -0.000 0.000 0.232 47 Q C -2.152 173.885 176.000 0.063 0.000 1.026 47 Q CA -1.572 54.249 55.803 0.031 0.000 0.924 47 Q CB 0.943 29.687 28.738 0.010 0.000 1.256 47 Q HN 0.330 nan 8.270 nan 0.000 0.519 48 P HA 0.038 nan 4.420 nan 0.000 0.275 48 P C -0.975 176.332 177.300 0.013 0.000 1.227 48 P CA -0.246 62.891 63.100 0.062 0.000 0.781 48 P CB 0.466 32.188 31.700 0.036 0.000 0.906 49 L N 2.703 123.937 121.223 0.018 0.000 2.315 49 L HA 0.238 4.578 4.340 -0.000 0.000 0.283 49 L C 0.282 177.070 176.870 -0.136 0.000 1.089 49 L CA 0.252 55.017 54.840 -0.125 0.000 0.833 49 L CB -0.241 41.672 42.059 -0.244 0.000 1.170 49 L HN 0.378 nan 8.230 nan 0.000 0.442 50 E N 5.510 125.608 120.200 -0.171 0.000 2.183 50 E HA 0.275 4.625 4.350 -0.000 0.000 0.250 50 E C -1.204 175.235 176.600 -0.267 0.000 0.901 50 E CA -0.529 55.765 56.400 -0.177 0.000 0.741 50 E CB 0.613 30.238 29.700 -0.125 0.000 1.182 50 E HN 0.684 nan 8.360 nan 0.000 0.425 51 L N 3.758 124.769 121.223 -0.353 0.000 2.385 51 L HA 0.142 4.482 4.340 -0.000 0.000 0.285 51 L C 0.459 176.966 176.870 -0.605 0.000 1.125 51 L CA -0.134 54.323 54.840 -0.638 0.000 0.890 51 L CB 0.733 42.342 42.059 -0.750 0.000 1.251 51 L HN 0.348 nan 8.230 nan 0.000 0.445 52 S N 2.808 118.257 115.700 -0.417 0.000 3.170 52 S HA 0.251 4.721 4.470 -0.000 0.000 0.257 52 S C 0.116 174.727 174.600 0.019 0.000 1.284 52 S CA -0.453 57.648 58.200 -0.166 0.000 0.973 52 S CB -0.079 63.073 63.200 -0.081 0.000 1.330 52 S HN 0.407 nan 8.310 nan 0.000 0.493 53 Y N 1.887 122.180 120.300 -0.012 0.000 2.681 53 Y HA 0.316 4.866 4.550 0.000 0.000 0.267 53 Y C 1.957 177.861 175.900 0.008 0.000 1.166 53 Y CA -0.411 57.684 58.100 -0.007 0.000 1.209 53 Y CB -0.761 37.690 38.460 -0.016 0.000 1.161 53 Y HN 0.724 nan 8.280 nan 0.000 0.534 54 E N 0.771 121.053 120.200 0.137 0.000 2.118 54 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 54 E C 1.920 178.569 176.600 0.080 0.000 0.992 54 E CA 1.483 57.934 56.400 0.085 0.000 0.804 54 E CB -0.341 29.388 29.700 0.048 0.000 0.741 54 E HN 0.370 nan 8.360 nan 0.000 0.458 55 A N -1.436 121.437 122.820 0.089 0.000 2.500 55 A HA 0.504 4.824 4.320 -0.000 0.000 0.267 55 A C 1.493 179.142 177.584 0.108 0.000 1.290 55 A CA 0.183 52.269 52.037 0.081 0.000 0.928 55 A CB -1.511 17.527 19.000 0.064 0.000 1.066 55 A HN 1.054 nan 8.150 nan 0.000 0.516 56 C N 0.925 120.301 119.300 0.126 0.000 2.409 56 C HA 0.385 4.845 4.460 -0.000 0.000 0.398 56 C C 0.769 175.907 174.990 0.246 0.000 1.507 56 C CA 0.621 59.742 59.018 0.171 0.000 1.460 56 C CB -1.623 26.158 27.740 0.069 0.000 2.472 56 C HN 0.682 nan 8.230 nan 0.000 0.614 57 M N 6.565 126.328 119.600 0.271 0.000 2.036 57 M HA 0.469 4.949 4.480 -0.000 0.000 0.337 57 M C 0.464 176.816 176.300 0.087 0.000 1.012 57 M CA -0.050 55.344 55.300 0.155 0.000 0.962 57 M CB 0.886 33.542 32.600 0.094 0.000 1.423 57 M HN 0.894 nan 8.290 nan 0.000 0.405 58 S N 4.346 119.999 115.700 -0.078 0.000 2.585 58 S HA 0.400 4.870 4.470 -0.000 0.000 0.273 58 S C 0.356 174.808 174.600 -0.248 0.000 1.339 58 S CA -0.701 57.221 58.200 -0.464 0.000 1.028 58 S CB 1.272 64.195 63.200 -0.460 0.000 0.906 58 S HN 0.929 nan 8.310 nan 0.000 0.528 59 L N 0.696 121.760 121.223 -0.265 0.000 2.854 59 L HA 0.278 4.618 4.340 -0.000 0.000 0.249 59 L C 0.143 176.969 176.870 -0.074 0.000 1.091 59 L CA 0.051 54.815 54.840 -0.126 0.000 0.935 59 L CB 0.458 42.459 42.059 -0.096 0.000 1.367 59 L HN 0.977 nan 8.230 nan 0.000 0.524 60 S N -0.590 115.059 115.700 -0.084 0.000 2.597 60 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 60 S C -1.157 173.372 174.600 -0.118 0.000 1.132 60 S CA -0.693 57.479 58.200 -0.046 0.000 0.835 60 S CB 2.296 65.453 63.200 -0.072 0.000 1.092 60 S HN 0.072 nan 8.310 nan 0.000 0.457 61 I N 0.664 121.132 120.570 -0.171 0.000 2.647 61 I HA 0.787 4.957 4.170 -0.000 0.000 0.295 61 I C -1.592 174.395 176.117 -0.216 0.000 1.078 61 I CA -0.173 60.921 61.300 -0.344 0.000 1.048 61 I CB 2.208 39.787 38.000 -0.702 0.000 1.239 61 I HN 0.880 nan 8.210 nan 0.000 0.421 62 T N 5.112 119.553 114.554 -0.188 0.000 3.105 62 T HA 0.235 4.585 4.350 -0.000 0.000 0.321 62 T C -1.117 173.529 174.700 -0.091 0.000 1.135 62 T CA -0.567 61.464 62.100 -0.116 0.000 1.053 62 T CB 1.189 70.000 68.868 -0.094 0.000 1.133 62 T HN 0.589 nan 8.240 nan 0.000 0.463 63 N N 2.295 120.960 118.700 -0.059 0.000 2.422 63 N HA 0.231 4.971 4.740 -0.000 0.000 0.266 63 N C 0.301 175.796 175.510 -0.024 0.000 1.007 63 N CA -0.673 52.359 53.050 -0.030 0.000 0.941 63 N CB 0.773 39.255 38.487 -0.007 0.000 1.115 63 N HN 0.663 nan 8.380 nan 0.000 0.492 64 N N 2.520 121.183 118.700 -0.061 0.000 2.204 64 N HA 0.220 4.960 4.740 -0.000 0.000 0.219 64 N C 0.970 176.510 175.510 0.050 0.000 1.151 64 N CA 0.115 53.144 53.050 -0.035 0.000 0.867 64 N CB 0.413 38.844 38.487 -0.093 0.000 1.043 64 N HN 0.649 nan 8.380 nan 0.000 0.516 65 G N 0.750 109.595 108.800 0.076 0.000 2.217 65 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.246 65 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.246 65 G C 0.745 175.867 174.900 0.371 0.000 0.990 65 G CA 0.640 45.860 45.100 0.200 0.000 0.627 65 G HN 0.709 nan 8.290 nan 0.000 0.522 66 H N -1.606 117.582 119.070 0.197 0.000 3.400 66 H HA 0.614 5.170 4.556 -0.000 0.000 0.251 66 H C 0.706 176.142 175.328 0.181 0.000 1.040 66 H CA 1.045 57.294 56.048 0.334 0.000 1.175 66 H CB 0.557 30.557 29.762 0.397 0.000 1.487 66 H HN 0.601 nan 8.280 nan 0.000 0.505 67 S N 0.071 115.646 115.700 -0.210 0.000 2.643 67 S HA 0.462 4.932 4.470 -0.000 0.000 0.270 67 S C -1.631 173.011 174.600 0.070 0.000 1.166 67 S CA -0.190 57.978 58.200 -0.054 0.000 0.815 67 S CB 1.934 65.094 63.200 -0.066 0.000 1.139 67 S HN 0.179 nan 8.310 nan 0.000 0.472 68 V N 2.212 122.314 119.914 0.314 0.000 2.532 68 V HA 0.827 4.947 4.120 -0.000 0.000 0.295 68 V C -0.717 175.500 176.094 0.205 0.000 1.041 68 V CA 0.078 62.504 62.300 0.210 0.000 0.926 68 V CB 1.410 33.360 31.823 0.212 0.000 0.992 68 V HN 0.915 nan 8.190 nan 0.000 0.457 69 Q N 4.201 124.005 119.800 0.006 0.000 2.309 69 Q HA 0.640 4.980 4.340 -0.000 0.000 0.273 69 Q C -2.411 173.419 176.000 -0.284 0.000 1.040 69 Q CA -0.617 55.140 55.803 -0.076 0.000 0.834 69 Q CB 2.474 31.181 28.738 -0.051 0.000 1.345 69 Q HN 0.609 nan 8.270 nan 0.000 0.414 70 V N 3.744 123.334 119.914 -0.541 0.000 2.495 70 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 70 V C -0.695 175.137 176.094 -0.437 0.000 1.031 70 V CA -0.597 61.326 62.300 -0.629 0.000 0.871 70 V CB 1.849 33.055 31.823 -1.027 0.000 0.988 70 V HN 0.834 nan 8.190 nan 0.000 0.432 71 D N 3.409 123.596 120.400 -0.355 0.000 2.217 71 D HA 0.584 5.224 4.640 -0.000 0.000 0.248 71 D C -1.006 175.064 176.300 -0.383 0.000 1.008 71 D CA -0.079 53.801 54.000 -0.200 0.000 0.914 71 D CB 2.347 43.064 40.800 -0.139 0.000 1.182 71 D HN 0.270 nan 8.370 nan 0.000 0.451 72 F N 0.413 120.321 119.950 -0.070 0.000 2.551 72 F HA 0.159 4.686 4.527 0.000 0.000 0.316 72 F C 0.884 176.686 175.800 0.003 0.000 1.089 72 F CA -1.186 56.801 58.000 -0.021 0.000 0.915 72 F CB 1.439 40.425 39.000 -0.023 0.000 1.186 72 F HN 0.118 nan 8.300 nan 0.000 0.456 73 N N 2.393 121.193 118.700 0.167 0.000 2.412 73 N HA -0.035 4.705 4.740 -0.000 0.000 0.254 73 N C -0.755 174.863 175.510 0.180 0.000 1.232 73 N CA 0.602 53.736 53.050 0.140 0.000 0.880 73 N CB 0.631 39.179 38.487 0.100 0.000 1.076 73 N HN 0.725 nan 8.380 nan 0.000 0.458 74 D N 0.692 121.202 120.400 0.182 0.000 3.078 74 D HA 0.144 4.784 4.640 -0.000 0.000 0.363 74 D C -0.120 176.296 176.300 0.193 0.000 1.391 74 D CA -0.429 53.696 54.000 0.208 0.000 0.754 74 D CB -0.404 40.613 40.800 0.362 0.000 1.238 74 D HN 0.224 nan 8.370 nan 0.000 0.500 75 S N -0.586 115.193 115.700 0.132 0.000 2.425 75 S HA 0.189 4.659 4.470 -0.000 0.000 0.225 75 S C 0.945 175.586 174.600 0.067 0.000 1.024 75 S CA 0.992 59.256 58.200 0.107 0.000 0.951 75 S CB -0.004 63.246 63.200 0.082 0.000 0.796 75 S HN 0.748 nan 8.310 nan 0.000 0.498 76 D N 0.136 120.566 120.400 0.050 0.000 2.449 76 D HA 0.351 4.991 4.640 -0.000 0.000 0.250 76 D C -0.684 175.612 176.300 -0.007 0.000 1.050 76 D CA -0.565 53.447 54.000 0.020 0.000 1.024 76 D CB 0.487 41.303 40.800 0.027 0.000 1.218 76 D HN 0.032 nan 8.370 nan 0.000 0.566 77 D N -0.993 119.390 120.400 -0.027 0.000 2.663 77 D HA 0.367 5.007 4.640 -0.000 0.000 0.243 77 D C 2.107 178.404 176.300 -0.005 0.000 1.218 77 D CA 0.733 54.707 54.000 -0.043 0.000 0.846 77 D CB -0.009 40.754 40.800 -0.062 0.000 1.014 77 D HN 0.570 nan 8.370 nan 0.000 0.476 78 R N 0.293 120.805 120.500 0.021 0.000 2.064 78 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 78 R C 1.744 178.084 176.300 0.066 0.000 1.144 78 R CA 1.170 57.295 56.100 0.042 0.000 0.932 78 R CB -1.285 29.047 30.300 0.054 0.000 0.833 78 R HN 0.394 nan 8.270 nan 0.000 0.429 79 T N 1.807 116.414 114.554 0.088 0.000 2.794 79 T HA 0.505 4.855 4.350 -0.000 0.000 0.304 79 T C -0.217 174.588 174.700 0.176 0.000 0.973 79 T CA 0.190 62.381 62.100 0.152 0.000 0.972 79 T CB 0.311 69.236 68.868 0.094 0.000 0.952 79 T HN 0.657 nan 8.240 nan 0.000 0.509 80 V N 0.934 120.951 119.914 0.172 0.000 2.962 80 V HA 0.852 4.972 4.120 -0.000 0.000 0.313 80 V C -0.355 175.754 176.094 0.025 0.000 1.099 80 V CA -1.125 61.245 62.300 0.117 0.000 0.971 80 V CB 1.912 33.749 31.823 0.023 0.000 1.028 80 V HN 0.496 nan 8.190 nan 0.000 0.430 81 V N 3.322 123.184 119.914 -0.086 0.000 2.472 81 V HA 0.929 5.049 4.120 -0.000 0.000 0.290 81 V C 0.236 176.225 176.094 -0.176 0.000 1.037 81 V CA 0.950 63.070 62.300 -0.299 0.000 0.908 81 V CB 1.682 33.091 31.823 -0.691 0.000 0.985 81 V HN 1.580 nan 8.190 nan 0.000 0.454 82 T N 2.560 117.010 114.554 -0.174 0.000 2.816 82 T HA 0.854 5.204 4.350 -0.000 0.000 0.299 82 T C 0.314 174.939 174.700 -0.125 0.000 1.230 82 T CA 0.204 62.243 62.100 -0.101 0.000 1.007 82 T CB 1.137 69.969 68.868 -0.060 0.000 1.289 82 T HN 2.279 nan 8.240 nan 0.000 0.508 83 G N 0.088 108.840 108.800 -0.080 0.000 2.562 83 G HA2 0.293 4.252 3.960 -0.000 0.000 0.250 83 G HA3 0.293 4.252 3.960 -0.000 0.000 0.250 83 G C 0.986 175.824 174.900 -0.103 0.000 1.269 83 G CA 0.892 45.950 45.100 -0.068 0.000 0.919 83 G HN 2.740 nan 8.290 nan 0.000 0.574 84 G N -0.712 108.043 108.800 -0.075 0.000 2.596 84 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.295 84 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.295 84 G C -0.359 174.551 174.900 0.017 0.000 1.240 84 G CA 1.782 46.852 45.100 -0.051 0.000 0.985 84 G HN 1.562 nan 8.290 nan 0.000 0.555 85 P HA 0.224 nan 4.420 nan 0.000 0.255 85 P C 0.764 178.054 177.300 -0.018 0.000 1.248 85 P CA 0.162 63.274 63.100 0.019 0.000 0.807 85 P CB -0.007 31.721 31.700 0.047 0.000 1.150 86 L N 0.616 121.800 121.223 -0.066 0.000 2.410 86 L HA 0.201 4.541 4.340 -0.000 0.000 0.273 86 L C 1.875 178.772 176.870 0.044 0.000 1.144 86 L CA 0.053 54.876 54.840 -0.028 0.000 0.863 86 L CB -0.061 41.931 42.059 -0.113 0.000 1.140 86 L HN -0.046 nan 8.230 nan 0.000 0.463 87 E N 3.108 123.363 120.200 0.091 0.000 2.502 87 E HA 0.388 4.738 4.350 -0.000 0.000 0.194 87 E C 0.770 177.401 176.600 0.051 0.000 1.062 87 E CA 0.626 57.061 56.400 0.058 0.000 0.867 87 E CB 0.272 30.002 29.700 0.049 0.000 0.888 87 E HN 0.971 nan 8.360 nan 0.000 0.510 88 G N -0.410 108.447 108.800 0.096 0.000 2.340 88 G HA2 0.469 4.429 3.960 -0.000 0.000 0.299 88 G HA3 0.469 4.429 3.960 -0.000 0.000 0.299 88 G C -3.160 171.807 174.900 0.113 0.000 1.291 88 G CA -0.128 45.000 45.100 0.046 0.000 0.841 88 G HN 0.080 nan 8.290 nan 0.000 0.500 89 P HA 0.443 nan 4.420 nan 0.000 0.278 89 P C -1.640 175.678 177.300 0.030 0.000 1.238 89 P CA -0.088 63.039 63.100 0.046 0.000 0.794 89 P CB 0.941 32.617 31.700 -0.040 0.000 0.955 90 Y N 0.254 120.479 120.300 -0.125 0.000 2.391 90 Y HA 0.415 4.965 4.550 -0.000 0.000 0.341 90 Y C 1.118 176.971 175.900 -0.079 0.000 0.965 90 Y CA -1.055 56.978 58.100 -0.111 0.000 1.067 90 Y CB 2.575 41.008 38.460 -0.045 0.000 1.199 90 Y HN 0.191 nan 8.280 nan 0.000 0.450 91 R N 2.846 123.262 120.500 -0.139 0.000 2.298 91 R HA 0.263 4.603 4.340 -0.000 0.000 0.310 91 R C -0.849 175.508 176.300 0.094 0.000 1.068 91 R CA -0.749 55.251 56.100 -0.167 0.000 0.957 91 R CB 0.533 30.463 30.300 -0.615 0.000 1.003 91 R HN 0.610 nan 8.270 nan 0.000 0.454 92 L N 4.273 125.602 121.223 0.176 0.000 2.455 92 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 92 L C 0.769 177.665 176.870 0.044 0.000 1.174 92 L CA 0.716 55.548 54.840 -0.013 0.000 0.869 92 L CB 0.897 42.820 42.059 -0.226 0.000 1.130 92 L HN 0.590 nan 8.230 nan 0.000 0.474 93 K N 2.697 123.112 120.400 0.024 0.000 2.240 93 K HA 0.232 4.552 4.320 -0.000 0.000 0.202 93 K C -0.493 176.109 176.600 0.004 0.000 1.053 93 K CA 1.095 57.372 56.287 -0.016 0.000 0.973 93 K CB 0.373 32.640 32.500 -0.388 0.000 0.924 93 K HN 0.849 nan 8.250 nan 0.000 0.477 94 Q N -1.073 118.715 119.800 -0.020 0.000 2.633 94 Q HA 0.398 4.738 4.340 -0.000 0.000 0.289 94 Q C -1.147 174.926 176.000 0.121 0.000 0.940 94 Q CA -1.091 54.769 55.803 0.095 0.000 0.785 94 Q CB 0.982 29.715 28.738 -0.007 0.000 1.467 94 Q HN 0.047 nan 8.270 nan 0.000 0.401 95 F N -1.210 118.830 119.950 0.148 0.000 2.593 95 F HA 0.924 5.450 4.527 -0.000 0.000 0.320 95 F C -0.703 175.100 175.800 0.006 0.000 1.060 95 F CA -0.647 57.341 58.000 -0.020 0.000 0.940 95 F CB 1.895 40.828 39.000 -0.111 0.000 1.268 95 F HN 0.843 nan 8.300 nan 0.000 0.475 96 H N -0.700 118.459 119.070 0.147 0.000 2.990 96 H HA 0.581 5.137 4.556 -0.000 0.000 0.336 96 H C -2.290 172.923 175.328 -0.191 0.000 1.306 96 H CA -1.220 54.861 56.048 0.056 0.000 1.118 96 H CB 1.642 31.445 29.762 0.068 0.000 1.856 96 H HN 0.687 nan 8.280 nan 0.000 0.538 97 F N 0.168 120.275 119.950 0.262 0.000 2.579 97 F HA 0.457 4.984 4.527 0.000 0.000 0.324 97 F C 0.314 176.094 175.800 -0.033 0.000 1.058 97 F CA -0.731 57.351 58.000 0.136 0.000 0.944 97 F CB 1.923 41.018 39.000 0.158 0.000 1.245 97 F HN 0.385 nan 8.300 nan 0.000 0.477 98 H N 0.420 119.703 119.070 0.356 0.000 2.538 98 H HA 0.380 4.936 4.556 -0.000 0.000 0.353 98 H C -1.370 174.147 175.328 0.315 0.000 1.109 98 H CA -0.891 55.270 56.048 0.188 0.000 1.192 98 H CB 2.155 32.004 29.762 0.145 0.000 1.555 98 H HN 0.834 nan 8.280 nan 0.000 0.518 99 W N 1.187 122.626 121.300 0.232 0.000 2.988 99 W HA 0.645 5.305 4.660 -0.000 0.000 0.355 99 W C -1.020 175.638 176.519 0.232 0.000 1.233 99 W CA -1.332 56.100 57.345 0.145 0.000 1.176 99 W CB 0.478 29.938 29.460 -0.001 0.000 1.477 99 W HN 0.712 nan 8.180 nan 0.000 0.582 100 G N 0.527 109.605 108.800 0.462 0.000 2.597 100 G HA2 0.364 4.324 3.960 -0.000 0.000 0.317 100 G HA3 0.364 4.324 3.960 -0.000 0.000 0.317 100 G C -0.046 175.061 174.900 0.345 0.000 1.230 100 G CA -0.950 44.375 45.100 0.375 0.000 0.996 100 G HN 0.627 nan 8.290 nan 0.000 0.490 101 K N -0.659 119.897 120.400 0.259 0.000 2.009 101 K HA -0.010 4.310 4.320 -0.000 0.000 0.210 101 K C 1.040 177.740 176.600 0.167 0.000 1.049 101 K CA 1.254 57.660 56.287 0.198 0.000 0.929 101 K CB -0.046 32.546 32.500 0.154 0.000 0.714 101 K HN 0.226 nan 8.250 nan 0.000 0.440 102 K N -1.271 119.219 120.400 0.151 0.000 2.346 102 K HA 0.110 4.430 4.320 -0.000 0.000 0.238 102 K C 0.472 177.151 176.600 0.130 0.000 1.039 102 K CA -0.488 55.876 56.287 0.128 0.000 0.861 102 K CB 1.240 33.801 32.500 0.102 0.000 1.278 102 K HN 0.304 nan 8.250 nan 0.000 0.460 103 H N 1.035 120.138 119.070 0.055 0.000 2.390 103 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 103 H C 1.582 176.923 175.328 0.022 0.000 1.106 103 H CA 3.087 59.160 56.048 0.041 0.000 1.297 103 H CB -0.365 29.410 29.762 0.022 0.000 1.375 103 H HN 0.687 nan 8.280 nan 0.000 0.509 104 D N -0.578 119.709 120.400 -0.187 0.000 2.178 104 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 104 D C 1.152 177.318 176.300 -0.224 0.000 0.980 104 D CA 0.964 54.811 54.000 -0.255 0.000 0.842 104 D CB -0.940 39.812 40.800 -0.081 0.000 0.948 104 D HN 0.451 nan 8.370 nan 0.000 0.472 105 V N -5.695 114.145 119.914 -0.123 0.000 3.074 105 V HA 0.884 5.004 4.120 -0.000 0.000 0.314 105 V C 1.142 177.167 176.094 -0.114 0.000 1.117 105 V CA -0.206 62.008 62.300 -0.143 0.000 1.014 105 V CB 1.359 33.177 31.823 -0.009 0.000 1.057 105 V HN 0.450 nan 8.190 nan 0.000 0.438 106 G N 0.890 109.477 108.800 -0.354 0.000 3.382 106 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.214 106 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.214 106 G C 0.423 175.211 174.900 -0.187 0.000 1.025 106 G CA 0.391 45.401 45.100 -0.151 0.000 0.869 106 G HN 1.715 nan 8.290 nan 0.000 0.458 107 S N 0.470 116.091 115.700 -0.131 0.000 2.603 107 S HA 0.584 5.054 4.470 -0.000 0.000 0.268 107 S C 0.883 175.423 174.600 -0.099 0.000 1.317 107 S CA 0.568 58.810 58.200 0.069 0.000 1.012 107 S CB 2.022 65.454 63.200 0.387 0.000 0.926 107 S HN 0.332 nan 8.310 nan 0.000 0.539 108 E N 0.801 121.020 120.200 0.031 0.000 2.045 108 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 108 E C -0.093 176.436 176.600 -0.120 0.000 0.968 108 E CA 0.627 56.982 56.400 -0.075 0.000 0.813 108 E CB -0.272 29.350 29.700 -0.129 0.000 0.780 108 E HN 0.782 nan 8.360 nan 0.000 0.455 109 H N 0.755 119.869 119.070 0.073 0.000 2.707 109 H HA 0.123 4.679 4.556 0.000 0.000 0.359 109 H C 0.124 175.566 175.328 0.189 0.000 1.113 109 H CA 0.415 56.516 56.048 0.088 0.000 1.422 109 H CB 0.859 30.682 29.762 0.102 0.000 1.443 109 H HN 0.025 nan 8.280 nan 0.000 0.591 110 T N -0.717 113.932 114.554 0.159 0.000 2.908 110 T HA 0.602 4.952 4.350 -0.000 0.000 0.290 110 T C -0.701 173.998 174.700 -0.002 0.000 1.034 110 T CA -1.017 61.119 62.100 0.059 0.000 1.010 110 T CB 1.191 70.036 68.868 -0.040 0.000 1.068 110 T HN 0.275 nan 8.240 nan 0.000 0.481 111 V N 2.811 122.694 119.914 -0.052 0.000 2.384 111 V HA 0.331 4.451 4.120 -0.000 0.000 0.287 111 V C -0.285 175.750 176.094 -0.099 0.000 1.020 111 V CA -0.651 61.580 62.300 -0.115 0.000 0.850 111 V CB 0.896 32.679 31.823 -0.066 0.000 0.987 111 V HN 1.126 nan 8.190 nan 0.000 0.436 112 D N 4.622 124.957 120.400 -0.107 0.000 2.704 112 D HA -0.212 4.428 4.640 -0.000 0.000 0.232 112 D C 1.351 177.602 176.300 -0.081 0.000 1.183 112 D CA 1.558 55.512 54.000 -0.076 0.000 0.647 112 D CB -0.903 39.872 40.800 -0.040 0.000 1.013 112 D HN 1.387 nan 8.370 nan 0.000 0.415 113 G N -0.095 108.651 108.800 -0.090 0.000 2.179 113 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 113 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 113 G C 0.340 175.171 174.900 -0.115 0.000 0.977 113 G CA 0.800 45.846 45.100 -0.090 0.000 0.641 113 G HN 0.633 nan 8.290 nan 0.000 0.533 114 K N 1.006 121.318 120.400 -0.147 0.000 2.213 114 K HA 0.626 4.946 4.320 -0.000 0.000 0.270 114 K C 0.027 176.464 176.600 -0.273 0.000 1.002 114 K CA -0.322 55.826 56.287 -0.232 0.000 0.868 114 K CB 0.853 33.179 32.500 -0.290 0.000 1.093 114 K HN 0.096 nan 8.250 nan 0.000 0.454 115 S N 2.806 118.332 115.700 -0.290 0.000 2.646 115 S HA 0.504 4.974 4.470 -0.000 0.000 0.276 115 S C -0.712 173.657 174.600 -0.386 0.000 1.222 115 S CA -0.597 57.465 58.200 -0.230 0.000 1.014 115 S CB 0.444 63.511 63.200 -0.221 0.000 0.991 115 S HN 0.435 nan 8.310 nan 0.000 0.533 116 F N 1.489 121.327 119.950 -0.187 0.000 2.557 116 F HA 0.427 4.954 4.527 -0.000 0.000 0.336 116 F C -1.425 174.326 175.800 -0.082 0.000 1.058 116 F CA -2.090 55.833 58.000 -0.128 0.000 0.988 116 F CB 1.268 40.247 39.000 -0.034 0.000 1.275 116 F HN 0.356 nan 8.300 nan 0.000 0.488 117 P HA -0.009 nan 4.420 nan 0.000 0.233 117 P C -0.115 177.300 177.300 0.191 0.000 1.167 117 P CA 0.884 64.054 63.100 0.117 0.000 0.770 117 P CB 0.776 32.576 31.700 0.166 0.000 0.837 118 S N -1.302 114.545 115.700 0.245 0.000 2.611 118 S HA 0.438 4.908 4.470 -0.000 0.000 0.268 118 S C -2.056 172.710 174.600 0.277 0.000 1.156 118 S CA -0.658 57.690 58.200 0.247 0.000 0.817 118 S CB 1.743 65.018 63.200 0.125 0.000 1.122 118 S HN -0.027 nan 8.310 nan 0.000 0.466 119 E N 1.602 121.952 120.200 0.250 0.000 2.290 119 E HA 0.529 4.879 4.350 -0.000 0.000 0.274 119 E C -1.777 174.840 176.600 0.029 0.000 0.889 119 E CA -0.738 55.738 56.400 0.127 0.000 0.760 119 E CB 1.441 31.199 29.700 0.096 0.000 1.206 119 E HN 0.506 nan 8.360 nan 0.000 0.419 120 L N 4.208 125.400 121.223 -0.053 0.000 2.325 120 L HA 0.456 4.796 4.340 -0.000 0.000 0.279 120 L C -1.465 175.302 176.870 -0.172 0.000 1.054 120 L CA -0.053 54.604 54.840 -0.304 0.000 0.804 120 L CB 1.121 42.997 42.059 -0.305 0.000 1.200 120 L HN 0.651 nan 8.230 nan 0.000 0.436 121 H N 5.199 124.082 119.070 -0.313 0.000 2.800 121 H HA 0.441 4.997 4.556 -0.000 0.000 0.322 121 H C -1.080 174.112 175.328 -0.227 0.000 0.979 121 H CA -0.832 55.093 56.048 -0.205 0.000 1.277 121 H CB 1.381 31.023 29.762 -0.200 0.000 1.484 121 H HN 0.504 nan 8.280 nan 0.000 0.512 122 L N 4.598 125.840 121.223 0.031 0.000 2.261 122 L HA 0.223 4.563 4.340 -0.000 0.000 0.289 122 L C -0.356 176.447 176.870 -0.110 0.000 1.059 122 L CA -0.614 54.215 54.840 -0.019 0.000 0.816 122 L CB 0.917 43.014 42.059 0.064 0.000 1.191 122 L HN 0.369 nan 8.230 nan 0.000 0.431 123 V N 3.360 123.191 119.914 -0.139 0.000 2.364 123 V HA 0.292 4.412 4.120 -0.000 0.000 0.272 123 V C -0.310 175.743 176.094 -0.068 0.000 1.036 123 V CA -0.615 61.682 62.300 -0.006 0.000 0.880 123 V CB 0.469 32.400 31.823 0.181 0.000 0.991 123 V HN 0.627 nan 8.190 nan 0.000 0.460 124 H N 3.871 123.059 119.070 0.198 0.000 2.670 124 H HA 0.704 5.260 4.556 0.000 0.000 0.361 124 H C -0.489 175.175 175.328 0.559 0.000 1.169 124 H CA -0.722 55.518 56.048 0.320 0.000 1.198 124 H CB 1.592 31.470 29.762 0.194 0.000 1.700 124 H HN 0.759 nan 8.280 nan 0.000 0.542 125 W N 0.745 122.342 121.300 0.495 0.000 2.882 125 W HA 0.394 5.054 4.660 0.000 0.000 0.345 125 W C -0.968 175.652 176.519 0.169 0.000 1.125 125 W CA -0.973 56.624 57.345 0.422 0.000 1.167 125 W CB 1.120 30.842 29.460 0.437 0.000 1.431 125 W HN 0.477 nan 8.180 nan 0.000 0.543 126 N N 1.765 120.524 118.700 0.098 0.000 2.663 126 N HA 0.289 5.029 4.740 -0.000 0.000 0.250 126 N C 0.630 176.049 175.510 -0.151 0.000 1.129 126 N CA 0.272 53.040 53.050 -0.469 0.000 0.995 126 N CB 0.792 39.012 38.487 -0.444 0.000 1.324 126 N HN 0.514 nan 8.380 nan 0.000 0.512 127 A N 3.356 125.855 122.820 -0.535 0.000 2.169 127 A HA -0.038 4.282 4.320 -0.000 0.000 0.212 127 A C 2.041 179.488 177.584 -0.229 0.000 1.153 127 A CA 0.530 52.251 52.037 -0.526 0.000 0.756 127 A CB -0.195 18.157 19.000 -1.080 0.000 0.813 127 A HN 0.672 nan 8.150 nan 0.000 0.471 128 K N 0.283 120.527 120.400 -0.260 0.000 2.025 128 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 128 K C 2.012 178.502 176.600 -0.183 0.000 1.049 128 K CA 1.735 57.905 56.287 -0.195 0.000 0.933 128 K CB -0.173 32.200 32.500 -0.211 0.000 0.714 128 K HN 0.366 nan 8.250 nan 0.000 0.438 129 K N -1.050 119.196 120.400 -0.257 0.000 2.099 129 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 129 K C -0.116 176.214 176.600 -0.452 0.000 1.047 129 K CA 0.543 56.565 56.287 -0.443 0.000 0.963 129 K CB 0.180 32.255 32.500 -0.709 0.000 0.759 129 K HN 0.011 nan 8.250 nan 0.000 0.451 130 Y N -0.449 119.889 120.300 0.063 0.000 2.496 130 Y HA 0.205 4.755 4.550 0.000 0.000 0.331 130 Y C 1.207 177.251 175.900 0.241 0.000 1.140 130 Y CA -0.738 57.443 58.100 0.135 0.000 1.166 130 Y CB 2.069 40.621 38.460 0.152 0.000 1.249 130 Y HN -0.128 nan 8.280 nan 0.000 0.479 131 S N -0.505 115.410 115.700 0.358 0.000 2.486 131 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 131 S C 0.380 175.166 174.600 0.310 0.000 1.011 131 S CA 0.784 59.150 58.200 0.276 0.000 0.921 131 S CB -0.006 63.290 63.200 0.160 0.000 0.785 131 S HN 0.826 nan 8.310 nan 0.000 0.517 132 T N -2.067 112.599 114.554 0.186 0.000 2.843 132 T HA 0.524 4.874 4.350 -0.000 0.000 0.302 132 T C 0.237 174.567 174.700 -0.618 0.000 1.232 132 T CA -0.760 61.239 62.100 -0.169 0.000 1.009 132 T CB 0.727 69.532 68.868 -0.106 0.000 1.254 132 T HN -0.057 nan 8.240 nan 0.000 0.504 133 F N 1.623 120.849 119.950 -1.208 0.000 2.146 133 F HA 0.218 4.745 4.527 -0.000 0.000 0.298 133 F C 2.266 177.744 175.800 -0.536 0.000 1.096 133 F CA 2.141 59.378 58.000 -1.272 0.000 1.275 133 F CB -0.804 37.427 39.000 -1.281 0.000 1.008 133 F HN 0.769 nan 8.300 nan 0.000 0.480 134 G N -0.309 108.206 108.800 -0.474 0.000 2.422 134 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 134 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 134 G C 1.538 176.206 174.900 -0.386 0.000 1.146 134 G CA 0.860 45.717 45.100 -0.404 0.000 0.769 134 G HN 0.493 nan 8.290 nan 0.000 0.547 135 E N 0.445 120.457 120.200 -0.313 0.000 2.017 135 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 135 E C 2.815 179.138 176.600 -0.462 0.000 0.997 135 E CA 1.106 57.340 56.400 -0.278 0.000 0.804 135 E CB -0.307 29.318 29.700 -0.126 0.000 0.757 135 E HN 0.298 nan 8.360 nan 0.000 0.448 136 A N 0.994 123.529 122.820 -0.475 0.000 1.978 136 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 136 A C 2.338 179.630 177.584 -0.487 0.000 1.170 136 A CA 1.825 53.543 52.037 -0.532 0.000 0.636 136 A CB -0.797 18.191 19.000 -0.019 0.000 0.810 136 A HN 0.430 nan 8.150 nan 0.000 0.448 137 A N -1.362 121.093 122.820 -0.608 0.000 2.125 137 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 137 A C 1.948 179.336 177.584 -0.327 0.000 1.156 137 A CA 1.740 53.447 52.037 -0.550 0.000 0.671 137 A CB -0.271 18.261 19.000 -0.779 0.000 0.794 137 A HN 0.401 nan 8.150 nan 0.000 0.459 138 S N -1.506 114.009 115.700 -0.308 0.000 2.701 138 S HA 0.548 5.017 4.470 -0.000 0.000 0.242 138 S C 0.470 174.952 174.600 -0.196 0.000 1.025 138 S CA 0.158 58.233 58.200 -0.208 0.000 1.016 138 S CB 0.394 63.493 63.200 -0.169 0.000 0.977 138 S HN 0.702 nan 8.310 nan 0.000 0.546 139 A N 2.734 125.375 122.820 -0.298 0.000 2.295 139 A HA 0.754 5.074 4.320 -0.000 0.000 0.318 139 A C -2.892 174.630 177.584 -0.103 0.000 1.134 139 A CA -1.932 49.944 52.037 -0.268 0.000 0.827 139 A CB 0.063 18.657 19.000 -0.678 0.000 1.136 139 A HN 0.054 nan 8.150 nan 0.000 0.493 140 P HA 0.176 nan 4.420 nan 0.000 0.268 140 P C -0.748 176.651 177.300 0.165 0.000 1.205 140 P CA 0.369 63.519 63.100 0.082 0.000 0.771 140 P CB 0.249 32.005 31.700 0.094 0.000 0.858 141 D N 1.653 122.141 120.400 0.147 0.000 2.751 141 D HA -0.153 4.487 4.640 -0.000 0.000 0.233 141 D C 1.336 177.833 176.300 0.329 0.000 1.149 141 D CA 1.537 55.668 54.000 0.217 0.000 0.682 141 D CB -1.443 39.480 40.800 0.204 0.000 1.068 141 D HN 0.640 nan 8.370 nan 0.000 0.429 142 G N -1.098 107.827 108.800 0.207 0.000 2.492 142 G HA2 0.289 4.249 3.960 -0.000 0.000 0.214 142 G HA3 0.289 4.249 3.960 -0.000 0.000 0.214 142 G C 0.734 175.812 174.900 0.298 0.000 1.147 142 G CA 0.140 45.334 45.100 0.157 0.000 0.809 142 G HN 0.337 nan 8.290 nan 0.000 0.533 143 L N -0.270 121.096 121.223 0.237 0.000 2.354 143 L HA 0.760 5.100 4.340 -0.000 0.000 0.264 143 L C -0.756 176.112 176.870 -0.003 0.000 1.008 143 L CA -1.206 53.772 54.840 0.230 0.000 0.819 143 L CB 2.564 44.665 42.059 0.070 0.000 1.339 143 L HN -0.001 nan 8.230 nan 0.000 0.420 144 A N 1.912 124.664 122.820 -0.113 0.000 2.357 144 A HA 0.758 5.078 4.320 -0.000 0.000 0.295 144 A C -1.091 176.350 177.584 -0.240 0.000 1.121 144 A CA -0.452 51.329 52.037 -0.427 0.000 0.742 144 A CB 1.430 19.893 19.000 -0.895 0.000 1.181 144 A HN 0.343 nan 8.150 nan 0.000 0.454 145 V N 3.206 122.825 119.914 -0.491 0.000 2.417 145 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 145 V C -0.233 175.648 176.094 -0.355 0.000 1.024 145 V CA -0.543 61.444 62.300 -0.522 0.000 0.861 145 V CB 1.641 32.683 31.823 -1.302 0.000 0.985 145 V HN 0.638 nan 8.190 nan 0.000 0.436 146 V N 3.841 123.715 119.914 -0.065 0.000 2.398 146 V HA 0.795 4.915 4.120 -0.000 0.000 0.286 146 V C 0.673 176.837 176.094 0.116 0.000 1.026 146 V CA -0.235 62.078 62.300 0.022 0.000 0.868 146 V CB 1.579 33.437 31.823 0.058 0.000 0.982 146 V HN 0.964 nan 8.190 nan 0.000 0.443 147 G N 2.965 111.866 108.800 0.170 0.000 2.448 147 G HA2 0.692 4.652 3.960 -0.000 0.000 0.324 147 G HA3 0.692 4.652 3.960 -0.000 0.000 0.324 147 G C -1.392 173.485 174.900 -0.038 0.000 1.203 147 G CA -0.592 44.636 45.100 0.213 0.000 0.954 147 G HN 0.582 nan 8.290 nan 0.000 0.480 148 V N 1.539 121.385 119.914 -0.114 0.000 2.612 148 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 148 V C -0.861 175.105 176.094 -0.214 0.000 1.059 148 V CA -0.788 61.420 62.300 -0.154 0.000 0.886 148 V CB 1.244 33.049 31.823 -0.031 0.000 1.007 148 V HN 0.626 nan 8.190 nan 0.000 0.426 149 F N 4.353 124.240 119.950 -0.105 0.000 2.403 149 F HA 0.660 5.187 4.527 -0.000 0.000 0.320 149 F C 0.028 175.757 175.800 -0.119 0.000 1.176 149 F CA -0.607 57.245 58.000 -0.248 0.000 1.206 149 F CB 0.669 39.125 39.000 -0.907 0.000 1.235 149 F HN 0.185 nan 8.300 nan 0.000 0.565 150 L N 1.210 122.559 121.223 0.208 0.000 2.409 150 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 150 L C -0.395 176.650 176.870 0.293 0.000 0.980 150 L CA -0.446 54.515 54.840 0.201 0.000 0.826 150 L CB 1.756 43.905 42.059 0.150 0.000 1.268 150 L HN 0.568 nan 8.230 nan 0.000 0.407 151 E N 0.320 120.697 120.200 0.294 0.000 2.254 151 E HA 0.617 4.966 4.350 -0.000 0.000 0.261 151 E C -0.484 176.246 176.600 0.216 0.000 1.051 151 E CA -0.772 55.821 56.400 0.321 0.000 0.902 151 E CB 1.370 31.253 29.700 0.305 0.000 1.168 151 E HN 0.604 nan 8.360 nan 0.000 0.423 152 T N -1.285 113.387 114.554 0.195 0.000 2.837 152 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 152 T C 0.312 175.051 174.700 0.064 0.000 0.984 152 T CA -0.371 61.793 62.100 0.107 0.000 1.049 152 T CB 1.565 70.471 68.868 0.064 0.000 0.947 152 T HN 0.624 nan 8.240 nan 0.000 0.472 153 G N 1.178 110.011 108.800 0.055 0.000 3.078 153 G HA2 0.581 4.541 3.960 -0.000 0.000 0.131 153 G HA3 0.581 4.541 3.960 -0.000 0.000 0.131 153 G C -0.450 174.470 174.900 0.034 0.000 1.219 153 G CA 0.108 45.231 45.100 0.039 0.000 1.319 153 G HN 0.982 nan 8.290 nan 0.000 0.653 154 D N -0.178 120.245 120.400 0.038 0.000 2.451 154 D HA 0.676 5.316 4.640 -0.000 0.000 0.259 154 D C 0.622 176.953 176.300 0.051 0.000 1.201 154 D CA 0.668 54.687 54.000 0.032 0.000 1.028 154 D CB -0.235 40.577 40.800 0.020 0.000 1.095 154 D HN 0.981 nan 8.370 nan 0.000 0.539 155 E N -1.369 118.859 120.200 0.047 0.000 2.392 155 E HA 0.466 4.816 4.350 -0.000 0.000 0.256 155 E C -0.623 176.041 176.600 0.107 0.000 1.145 155 E CA 0.078 56.522 56.400 0.073 0.000 0.929 155 E CB 0.302 30.035 29.700 0.055 0.000 0.998 155 E HN 0.717 nan 8.360 nan 0.000 0.442 156 H N 1.586 120.683 119.070 0.045 0.000 2.762 156 H HA 0.364 4.920 4.556 -0.000 0.000 0.310 156 H C -2.053 173.312 175.328 0.061 0.000 1.004 156 H CA -1.980 54.101 56.048 0.056 0.000 1.267 156 H CB 2.067 31.873 29.762 0.074 0.000 1.437 156 H HN 0.372 nan 8.280 nan 0.000 0.498 157 P HA -0.132 nan 4.420 nan 0.000 0.214 157 P C 1.677 179.113 177.300 0.226 0.000 1.162 157 P CA 2.114 65.308 63.100 0.156 0.000 0.879 157 P CB 0.091 31.829 31.700 0.065 0.000 0.786 158 S N -0.477 115.400 115.700 0.295 0.000 2.420 158 S HA -0.160 4.310 4.470 -0.000 0.000 0.237 158 S C 1.695 176.471 174.600 0.294 0.000 1.023 158 S CA 1.457 59.801 58.200 0.239 0.000 0.991 158 S CB -1.285 62.044 63.200 0.214 0.000 0.792 158 S HN 0.104 nan 8.310 nan 0.000 0.488 159 M N 1.285 121.059 119.600 0.290 0.000 2.854 159 M HA 0.160 4.640 4.480 -0.000 0.000 0.251 159 M C 0.142 176.536 176.300 0.157 0.000 1.301 159 M CA -0.070 55.344 55.300 0.190 0.000 1.059 159 M CB -0.125 32.404 32.600 -0.118 0.000 1.419 159 M HN 0.223 nan 8.290 nan 0.000 0.467 160 N N 0.076 118.882 118.700 0.177 0.000 2.482 160 N HA 0.046 4.786 4.740 -0.000 0.000 0.179 160 N C 1.501 177.090 175.510 0.133 0.000 1.039 160 N CA 0.406 53.522 53.050 0.110 0.000 0.884 160 N CB -0.023 38.518 38.487 0.089 0.000 1.113 160 N HN 0.408 nan 8.380 nan 0.000 0.440 161 R N 1.392 122.026 120.500 0.223 0.000 2.091 161 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 161 R C 2.314 178.820 176.300 0.344 0.000 1.136 161 R CA 1.662 57.929 56.100 0.278 0.000 0.959 161 R CB -0.653 29.856 30.300 0.348 0.000 0.856 161 R HN 0.161 nan 8.270 nan 0.000 0.437 162 L N -0.537 120.892 121.223 0.343 0.000 1.961 162 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 162 L C 2.538 179.338 176.870 -0.117 0.000 1.072 162 L CA 2.727 57.616 54.840 0.082 0.000 0.749 162 L CB -1.869 40.171 42.059 -0.032 0.000 0.889 162 L HN 0.297 nan 8.230 nan 0.000 0.432 163 T N -0.937 113.542 114.554 -0.125 0.000 2.881 163 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 163 T C 1.636 176.191 174.700 -0.242 0.000 1.068 163 T CA 1.754 63.681 62.100 -0.289 0.000 1.131 163 T CB -0.518 68.225 68.868 -0.209 0.000 0.871 163 T HN 0.756 nan 8.240 nan 0.000 0.479 164 D N 0.738 121.070 120.400 -0.113 0.000 2.277 164 D HA 0.177 4.817 4.640 -0.000 0.000 0.208 164 D C 2.129 178.371 176.300 -0.097 0.000 0.962 164 D CA 0.587 54.534 54.000 -0.088 0.000 0.865 164 D CB -0.093 40.693 40.800 -0.024 0.000 0.939 164 D HN 0.354 nan 8.370 nan 0.000 0.510 165 A N 0.263 123.023 122.820 -0.100 0.000 2.067 165 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 165 A C 1.953 179.411 177.584 -0.211 0.000 1.158 165 A CA 0.535 52.498 52.037 -0.123 0.000 0.661 165 A CB -0.569 18.347 19.000 -0.141 0.000 0.801 165 A HN 0.224 nan 8.150 nan 0.000 0.452 166 L N -1.720 119.330 121.223 -0.288 0.000 2.261 166 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 166 L C 2.560 179.289 176.870 -0.235 0.000 1.114 166 L CA 1.669 56.313 54.840 -0.327 0.000 0.777 166 L CB -0.940 40.825 42.059 -0.491 0.000 0.910 166 L HN 0.618 nan 8.230 nan 0.000 0.440 167 Y N 0.352 120.542 120.300 -0.183 0.000 2.242 167 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 167 Y C 2.638 178.477 175.900 -0.103 0.000 1.137 167 Y CA 1.268 59.287 58.100 -0.135 0.000 1.181 167 Y CB -0.094 38.307 38.460 -0.099 0.000 0.989 167 Y HN 0.203 nan 8.280 nan 0.000 0.527 168 M N 0.455 120.001 119.600 -0.090 0.000 2.229 168 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 168 M C 1.452 177.727 176.300 -0.042 0.000 1.063 168 M CA 1.653 56.923 55.300 -0.049 0.000 1.114 168 M CB -1.864 30.711 32.600 -0.042 0.000 1.387 168 M HN 0.415 nan 8.290 nan 0.000 0.420 169 V N -0.305 119.557 119.914 -0.086 0.000 2.802 169 V HA 0.312 4.432 4.120 -0.000 0.000 0.350 169 V C 1.404 177.447 176.094 -0.085 0.000 1.233 169 V CA -0.538 61.721 62.300 -0.068 0.000 1.337 169 V CB -0.606 31.153 31.823 -0.108 0.000 1.497 169 V HN 0.490 nan 8.190 nan 0.000 0.616 170 R N -0.233 120.193 120.500 -0.123 0.000 2.173 170 R HA 0.277 4.617 4.340 -0.000 0.000 0.208 170 R C -0.044 176.062 176.300 -0.324 0.000 1.035 170 R CA 0.227 56.171 56.100 -0.259 0.000 1.004 170 R CB -0.044 30.029 30.300 -0.378 0.000 0.917 170 R HN 0.457 nan 8.270 nan 0.000 0.462 171 F N 2.723 122.652 119.950 -0.035 0.000 2.385 171 F HA 0.283 4.810 4.527 -0.000 0.000 0.336 171 F C 0.623 176.414 175.800 -0.016 0.000 1.100 171 F CA -0.997 56.988 58.000 -0.025 0.000 1.116 171 F CB 1.077 40.062 39.000 -0.025 0.000 1.166 171 F HN -0.138 nan 8.300 nan 0.000 0.511 172 K N 1.550 122.067 120.400 0.195 0.000 2.491 172 K HA 0.227 4.547 4.320 -0.000 0.000 0.279 172 K C 0.972 177.630 176.600 0.096 0.000 1.026 172 K CA 1.219 57.578 56.287 0.121 0.000 1.070 172 K CB -0.167 32.403 32.500 0.117 0.000 0.887 172 K HN 0.968 nan 8.250 nan 0.000 0.481 173 G N 2.465 111.298 108.800 0.056 0.000 2.201 173 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.212 173 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.212 173 G C -0.010 174.904 174.900 0.023 0.000 0.994 173 G CA 0.187 45.306 45.100 0.031 0.000 0.644 173 G HN 0.818 nan 8.290 nan 0.000 0.508 174 T N -1.054 113.523 114.554 0.038 0.000 2.806 174 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 174 T C -0.357 174.338 174.700 -0.009 0.000 0.966 174 T CA -0.093 62.023 62.100 0.026 0.000 1.060 174 T CB 2.617 71.524 68.868 0.065 0.000 0.927 174 T HN 0.496 nan 8.240 nan 0.000 0.485 175 K N 1.411 121.800 120.400 -0.018 0.000 2.378 175 K HA 0.682 5.002 4.320 -0.000 0.000 0.252 175 K C -1.501 175.079 176.600 -0.033 0.000 0.931 175 K CA -0.917 55.347 56.287 -0.038 0.000 0.794 175 K CB 1.752 34.232 32.500 -0.033 0.000 1.181 175 K HN 0.885 nan 8.250 nan 0.000 0.425 176 A N 2.170 124.962 122.820 -0.046 0.000 2.414 176 A HA 0.597 4.917 4.320 -0.000 0.000 0.306 176 A C -0.663 176.924 177.584 0.006 0.000 1.054 176 A CA -0.586 51.439 52.037 -0.020 0.000 0.724 176 A CB 1.415 20.401 19.000 -0.024 0.000 1.267 176 A HN 0.896 nan 8.150 nan 0.000 0.418 177 Q N 0.169 119.986 119.800 0.028 0.000 2.326 177 Q HA 0.395 4.735 4.340 -0.000 0.000 0.314 177 Q C -0.772 175.319 176.000 0.151 0.000 1.091 177 Q CA 1.072 56.906 55.803 0.051 0.000 0.974 177 Q CB -0.094 28.662 28.738 0.029 0.000 1.220 177 Q HN 1.605 nan 8.270 nan 0.000 0.398 178 F N 1.604 121.500 119.950 -0.090 0.000 2.946 178 F HA 0.384 4.911 4.527 -0.000 0.000 0.375 178 F C -0.558 175.196 175.800 -0.076 0.000 1.320 178 F CA -0.656 57.289 58.000 -0.091 0.000 1.181 178 F CB 0.806 39.715 39.000 -0.153 0.000 2.051 178 F HN 0.508 nan 8.300 nan 0.000 0.622 179 S N 0.828 116.418 115.700 -0.184 0.000 2.584 179 S HA 0.360 4.830 4.470 -0.000 0.000 0.273 179 S C 0.520 174.985 174.600 -0.226 0.000 1.311 179 S CA -0.024 58.075 58.200 -0.168 0.000 1.034 179 S CB 1.060 64.209 63.200 -0.085 0.000 0.939 179 S HN 0.771 nan 8.310 nan 0.000 0.513 180 C N 0.930 120.146 119.300 -0.140 0.000 4.475 180 C HA -0.186 4.274 4.460 -0.000 0.000 0.280 180 C C 0.072 175.013 174.990 -0.081 0.000 1.338 180 C CA -0.239 58.726 59.018 -0.088 0.000 1.893 180 C CB -2.898 24.794 27.740 -0.080 0.000 1.299 180 C HN 0.838 nan 8.230 nan 0.000 0.767 181 F N 2.722 122.514 119.950 -0.263 0.000 2.350 181 F HA 0.500 5.027 4.527 -0.000 0.000 0.365 181 F C 0.274 176.161 175.800 0.144 0.000 1.122 181 F CA -0.273 57.655 58.000 -0.120 0.000 1.139 181 F CB 0.155 39.020 39.000 -0.226 0.000 1.220 181 F HN 0.308 nan 8.300 nan 0.000 0.499 182 N N 7.986 126.573 118.700 -0.188 0.000 2.422 182 N HA 0.238 4.978 4.740 -0.000 0.000 0.264 182 N C -2.044 173.360 175.510 -0.176 0.000 1.063 182 N CA -2.158 50.868 53.050 -0.040 0.000 0.959 182 N CB 1.527 39.982 38.487 -0.053 0.000 1.087 182 N HN 0.328 nan 8.380 nan 0.000 0.483 183 P HA 0.049 nan 4.420 nan 0.000 0.253 183 P C 0.891 178.250 177.300 0.098 0.000 1.260 183 P CA 0.379 63.550 63.100 0.118 0.000 0.800 183 P CB 0.029 31.779 31.700 0.083 0.000 1.162 184 K N 0.524 121.003 120.400 0.132 0.000 2.127 184 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 184 K C 1.960 178.610 176.600 0.083 0.000 1.047 184 K CA 2.196 58.576 56.287 0.155 0.000 0.927 184 K CB -2.158 30.400 32.500 0.096 0.000 0.716 184 K HN 0.573 nan 8.250 nan 0.000 0.450 185 C N -0.827 118.486 119.300 0.021 0.000 2.539 185 C HA 0.468 4.928 4.460 -0.000 0.000 0.271 185 C C 1.871 176.966 174.990 0.176 0.000 1.412 185 C CA -0.031 59.034 59.018 0.079 0.000 1.729 185 C CB -1.316 26.424 27.740 -0.000 0.000 1.739 185 C HN 0.458 nan 8.230 nan 0.000 0.570 186 L N 0.151 121.440 121.223 0.109 0.000 2.693 186 L HA 0.381 4.721 4.340 -0.000 0.000 0.235 186 L C 0.345 177.274 176.870 0.098 0.000 1.127 186 L CA 0.052 54.944 54.840 0.086 0.000 0.914 186 L CB -0.119 41.943 42.059 0.005 0.000 1.193 186 L HN 0.292 nan 8.230 nan 0.000 0.502 187 L N 1.784 123.070 121.223 0.104 0.000 2.307 187 L HA 0.421 4.761 4.340 -0.000 0.000 0.282 187 L C -1.931 174.977 176.870 0.064 0.000 1.051 187 L CA -1.837 53.046 54.840 0.071 0.000 0.804 187 L CB 0.765 42.854 42.059 0.049 0.000 1.197 187 L HN -0.141 nan 8.230 nan 0.000 0.431 188 P HA 0.142 nan 4.420 nan 0.000 0.274 188 P C 0.223 177.512 177.300 -0.018 0.000 1.246 188 P CA -0.436 62.677 63.100 0.022 0.000 0.795 188 P CB 1.281 32.991 31.700 0.016 0.000 1.006 189 A N 1.785 124.585 122.820 -0.034 0.000 1.873 189 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 189 A C 1.516 179.036 177.584 -0.106 0.000 1.193 189 A CA 1.766 53.766 52.037 -0.061 0.000 0.629 189 A CB -1.304 17.659 19.000 -0.062 0.000 0.826 189 A HN 0.655 nan 8.150 nan 0.000 0.447 190 S N -0.606 115.005 115.700 -0.148 0.000 2.549 190 S HA 0.284 4.754 4.470 -0.000 0.000 0.279 190 S C 0.644 175.126 174.600 -0.198 0.000 1.321 190 S CA -0.566 57.472 58.200 -0.270 0.000 1.054 190 S CB 0.241 63.200 63.200 -0.402 0.000 0.899 190 S HN 0.341 nan 8.310 nan 0.000 0.497 191 R N 2.983 123.367 120.500 -0.195 0.000 2.515 191 R HA 0.171 4.511 4.340 -0.000 0.000 0.294 191 R C -0.110 176.262 176.300 0.119 0.000 1.021 191 R CA -0.046 56.028 56.100 -0.043 0.000 1.081 191 R CB -0.872 29.413 30.300 -0.025 0.000 1.263 191 R HN 0.742 nan 8.270 nan 0.000 0.557 192 H N 0.393 119.441 119.070 -0.036 0.000 2.790 192 H HA 0.154 4.710 4.556 -0.000 0.000 0.358 192 H C -0.287 175.022 175.328 -0.032 0.000 1.103 192 H CA -0.027 55.945 56.048 -0.127 0.000 1.426 192 H CB 0.527 29.926 29.762 -0.605 0.000 1.424 192 H HN 0.124 nan 8.280 nan 0.000 0.599 193 Y N -0.881 119.463 120.300 0.073 0.000 2.656 193 Y HA 0.334 4.884 4.550 -0.000 0.000 0.334 193 Y C -1.902 174.046 175.900 0.080 0.000 1.179 193 Y CA -1.687 56.445 58.100 0.054 0.000 1.050 193 Y CB 0.868 39.380 38.460 0.087 0.000 1.308 193 Y HN 0.484 nan 8.280 nan 0.000 0.456 194 W N 0.880 122.427 121.300 0.412 0.000 2.509 194 W HA 0.659 5.319 4.660 0.000 0.000 0.351 194 W C -0.559 176.214 176.519 0.424 0.000 1.107 194 W CA -0.672 56.850 57.345 0.295 0.000 1.264 194 W CB 2.246 31.858 29.460 0.254 0.000 1.312 194 W HN 0.731 nan 8.180 nan 0.000 0.608 195 T N 1.641 116.554 114.554 0.599 0.000 2.923 195 T HA 0.645 4.995 4.350 -0.000 0.000 0.311 195 T C -1.737 173.240 174.700 0.462 0.000 1.183 195 T CA -0.264 62.119 62.100 0.472 0.000 1.020 195 T CB 1.486 70.587 68.868 0.389 0.000 1.165 195 T HN 0.365 nan 8.240 nan 0.000 0.482 196 Y N 1.309 121.753 120.300 0.240 0.000 2.662 196 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 196 Y C -3.300 172.732 175.900 0.219 0.000 1.185 196 Y CA -2.268 55.946 58.100 0.190 0.000 1.074 196 Y CB 0.664 39.217 38.460 0.155 0.000 1.330 196 Y HN 0.417 nan 8.280 nan 0.000 0.458 197 P HA 0.521 nan 4.420 nan 0.000 0.287 197 P C -0.436 176.992 177.300 0.213 0.000 1.281 197 P CA 0.407 63.578 63.100 0.119 0.000 0.781 197 P CB 1.824 33.611 31.700 0.144 0.000 0.903 198 G N 1.720 110.625 108.800 0.176 0.000 2.896 198 G HA2 0.618 4.578 3.960 -0.000 0.000 0.247 198 G HA3 0.618 4.578 3.960 -0.000 0.000 0.247 198 G C -0.983 174.092 174.900 0.292 0.000 1.187 198 G CA -0.357 44.937 45.100 0.324 0.000 0.837 198 G HN 0.620 nan 8.290 nan 0.000 0.559 199 S N -1.222 114.707 115.700 0.382 0.000 2.709 199 S HA 0.732 5.202 4.470 -0.000 0.000 0.302 199 S C -0.312 174.504 174.600 0.360 0.000 1.127 199 S CA -0.745 57.615 58.200 0.267 0.000 0.905 199 S CB 1.195 64.498 63.200 0.171 0.000 1.151 199 S HN 0.642 nan 8.310 nan 0.000 0.510 200 L N 1.617 122.950 121.223 0.182 0.000 2.485 200 L HA 0.216 4.556 4.340 -0.000 0.000 0.275 200 L C 1.797 178.787 176.870 0.199 0.000 1.207 200 L CA 0.077 55.024 54.840 0.179 0.000 0.855 200 L CB 0.321 42.395 42.059 0.025 0.000 1.114 200 L HN 1.088 nan 8.230 nan 0.000 0.485 201 T N -3.309 111.415 114.554 0.284 0.000 3.086 201 T HA 0.068 4.418 4.350 -0.000 0.000 0.250 201 T C 0.585 175.422 174.700 0.228 0.000 1.074 201 T CA 0.208 62.468 62.100 0.266 0.000 0.988 201 T CB -0.191 68.853 68.868 0.293 0.000 0.988 201 T HN 0.743 nan 8.240 nan 0.000 0.530 202 T N -1.015 113.534 114.554 -0.009 0.000 2.916 202 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 202 T C -3.337 170.846 174.700 -0.862 0.000 1.055 202 T CA -2.479 59.289 62.100 -0.553 0.000 1.009 202 T CB 1.540 70.145 68.868 -0.439 0.000 1.118 202 T HN -0.242 nan 8.240 nan 0.000 0.497 203 P HA 0.051 nan 4.420 nan 0.000 0.263 203 P C -1.702 175.071 177.300 -0.878 0.000 1.162 203 P CA -0.637 61.511 63.100 -1.588 0.000 0.758 203 P CB 0.059 30.212 31.700 -2.579 0.000 0.773 204 P HA 0.131 nan 4.420 nan 0.000 0.257 204 P C 0.217 177.275 177.300 -0.403 0.000 1.325 204 P CA 0.092 62.840 63.100 -0.587 0.000 0.850 204 P CB 0.006 31.558 31.700 -0.246 0.000 1.324 205 L N -2.185 118.817 121.223 -0.369 0.000 4.179 205 L HA -0.203 4.137 4.340 -0.000 0.000 0.418 205 L C 0.078 176.911 176.870 -0.061 0.000 1.168 205 L CA 0.034 54.773 54.840 -0.168 0.000 0.972 205 L CB -2.886 39.093 42.059 -0.132 0.000 2.005 205 L HN -0.009 nan 8.230 nan 0.000 0.935 206 S N 0.197 115.850 115.700 -0.078 0.000 2.558 206 S HA 0.054 4.524 4.470 -0.000 0.000 0.288 206 S C 0.932 175.532 174.600 -0.001 0.000 1.318 206 S CA -0.145 58.028 58.200 -0.045 0.000 1.056 206 S CB 0.696 63.846 63.200 -0.083 0.000 0.853 206 S HN 0.237 nan 8.310 nan 0.000 0.505 207 E N 1.712 121.922 120.200 0.016 0.000 2.232 207 E HA 0.098 4.448 4.350 -0.000 0.000 0.296 207 E C 0.291 176.912 176.600 0.035 0.000 1.372 207 E CA -0.244 56.186 56.400 0.050 0.000 1.527 207 E CB -0.075 29.662 29.700 0.061 0.000 1.424 207 E HN 0.654 nan 8.360 nan 0.000 0.485 208 S N -1.056 114.652 115.700 0.013 0.000 2.629 208 S HA 0.170 4.640 4.470 -0.000 0.000 0.236 208 S C 0.304 174.895 174.600 -0.015 0.000 1.010 208 S CA -0.492 57.701 58.200 -0.012 0.000 0.981 208 S CB 0.552 63.709 63.200 -0.072 0.000 0.919 208 S HN 0.020 nan 8.310 nan 0.000 0.514 209 V N 2.233 122.133 119.914 -0.023 0.000 2.448 209 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 209 V C -0.225 175.773 176.094 -0.160 0.000 1.025 209 V CA -0.480 61.723 62.300 -0.162 0.000 0.859 209 V CB 1.504 33.138 31.823 -0.315 0.000 0.988 209 V HN 0.309 nan 8.190 nan 0.000 0.431 210 T N 4.655 119.073 114.554 -0.226 0.000 2.727 210 T HA 0.290 4.640 4.350 -0.000 0.000 0.298 210 T C -0.524 173.966 174.700 -0.351 0.000 0.942 210 T CA 0.010 61.980 62.100 -0.215 0.000 0.997 210 T CB 0.047 68.808 68.868 -0.179 0.000 0.917 210 T HN 0.569 nan 8.240 nan 0.000 0.487 211 W N 3.615 124.695 121.300 -0.368 0.000 2.316 211 W HA 0.562 5.222 4.660 -0.000 0.000 0.311 211 W C -0.024 176.370 176.519 -0.208 0.000 1.217 211 W CA -0.735 56.392 57.345 -0.363 0.000 1.199 211 W CB 0.586 29.643 29.460 -0.672 0.000 1.202 211 W HN 0.460 nan 8.180 nan 0.000 0.528 212 I N 4.691 125.318 120.570 0.095 0.000 2.466 212 I HA 0.189 4.359 4.170 -0.000 0.000 0.279 212 I C -0.791 175.434 176.117 0.181 0.000 1.033 212 I CA -0.805 60.547 61.300 0.087 0.000 1.123 212 I CB 0.895 38.779 38.000 -0.193 0.000 1.237 212 I HN -0.081 nan 8.210 nan 0.000 0.460 213 V N 7.095 127.195 119.914 0.310 0.000 2.350 213 V HA 0.357 4.477 4.120 -0.000 0.000 0.276 213 V C 0.366 176.674 176.094 0.357 0.000 1.028 213 V CA -0.600 61.844 62.300 0.239 0.000 0.860 213 V CB 1.479 33.395 31.823 0.155 0.000 0.990 213 V HN 0.485 nan 8.190 nan 0.000 0.453 214 L N 4.893 126.226 121.223 0.183 0.000 2.416 214 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 214 L C 1.790 178.804 176.870 0.241 0.000 1.161 214 L CA -0.055 54.889 54.840 0.172 0.000 0.845 214 L CB 0.463 42.565 42.059 0.071 0.000 1.119 214 L HN 0.690 nan 8.230 nan 0.000 0.464 215 R N 2.009 122.542 120.500 0.055 0.000 2.096 215 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 215 R C 0.620 176.985 176.300 0.108 0.000 1.127 215 R CA 1.046 57.126 56.100 -0.034 0.000 0.968 215 R CB 0.244 30.187 30.300 -0.595 0.000 0.861 215 R HN 0.700 nan 8.270 nan 0.000 0.440 216 E N 1.433 121.652 120.200 0.031 0.000 2.227 216 E HA 0.254 4.604 4.350 -0.000 0.000 0.282 216 E C -2.325 174.329 176.600 0.091 0.000 1.015 216 E CA -2.643 53.784 56.400 0.044 0.000 0.823 216 E CB 1.348 31.033 29.700 -0.025 0.000 1.081 216 E HN 0.122 nan 8.360 nan 0.000 0.396 217 P HA 0.236 nan 4.420 nan 0.000 0.280 217 P C -0.428 176.938 177.300 0.111 0.000 1.272 217 P CA -0.445 62.717 63.100 0.103 0.000 0.819 217 P CB 0.871 32.623 31.700 0.087 0.000 1.122 218 I N -2.233 118.414 120.570 0.129 0.000 2.676 218 I HA 0.564 4.734 4.170 -0.000 0.000 0.309 218 I C -0.540 175.684 176.117 0.178 0.000 0.990 218 I CA -0.890 60.508 61.300 0.163 0.000 1.168 218 I CB 1.192 39.313 38.000 0.202 0.000 1.343 218 I HN 0.118 nan 8.210 nan 0.000 0.482 219 C N 5.102 124.518 119.300 0.193 0.000 2.358 219 C HA 0.754 5.214 4.460 -0.000 0.000 0.342 219 C C 0.258 175.372 174.990 0.206 0.000 1.234 219 C CA -0.383 58.737 59.018 0.171 0.000 1.969 219 C CB 0.385 28.199 27.740 0.124 0.000 2.346 219 C HN 0.730 nan 8.230 nan 0.000 0.525 220 I N 1.017 121.677 120.570 0.150 0.000 3.108 220 I HA 0.752 4.922 4.170 -0.000 0.000 0.312 220 I C 0.040 176.211 176.117 0.089 0.000 1.095 220 I CA -0.348 61.028 61.300 0.127 0.000 1.000 220 I CB 1.845 39.891 38.000 0.076 0.000 1.229 220 I HN 0.555 nan 8.210 nan 0.000 0.454 221 S N 1.124 116.867 115.700 0.072 0.000 2.565 221 S HA 0.265 4.735 4.470 -0.000 0.000 0.274 221 S C 0.757 175.376 174.600 0.031 0.000 1.309 221 S CA -0.490 57.737 58.200 0.045 0.000 1.043 221 S CB 1.333 64.554 63.200 0.036 0.000 0.939 221 S HN 0.745 nan 8.310 nan 0.000 0.504 222 E N 1.675 121.887 120.200 0.021 0.000 2.197 222 E HA -0.264 4.086 4.350 -0.000 0.000 0.205 222 E C 1.934 178.536 176.600 0.003 0.000 1.029 222 E CA 1.388 57.796 56.400 0.013 0.000 0.828 222 E CB -0.236 29.464 29.700 -0.000 0.000 0.737 222 E HN 0.757 nan 8.360 nan 0.000 0.464 223 R N 0.620 121.119 120.500 -0.001 0.000 2.070 223 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 223 R C 2.404 178.689 176.300 -0.025 0.000 1.137 223 R CA 1.576 57.668 56.100 -0.014 0.000 0.945 223 R CB -0.044 30.250 30.300 -0.010 0.000 0.845 223 R HN 0.218 nan 8.270 nan 0.000 0.430 224 Q N -0.268 119.527 119.800 -0.009 0.000 2.084 224 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 224 Q C 2.067 178.072 176.000 0.008 0.000 0.978 224 Q CA 1.800 57.594 55.803 -0.015 0.000 0.844 224 Q CB -0.118 28.633 28.738 0.021 0.000 0.898 224 Q HN 0.202 nan 8.270 nan 0.000 0.426 225 M N 0.198 119.810 119.600 0.021 0.000 2.106 225 M HA -0.114 4.366 4.480 -0.000 0.000 0.259 225 M C 1.901 178.184 176.300 -0.028 0.000 1.068 225 M CA 2.000 57.306 55.300 0.009 0.000 1.100 225 M CB -0.749 31.857 32.600 0.009 0.000 1.351 225 M HN 0.242 nan 8.290 nan 0.000 0.404 226 G N -0.307 108.469 108.800 -0.041 0.000 2.448 226 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 226 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 226 G C 1.590 176.415 174.900 -0.125 0.000 1.127 226 G CA 0.727 45.786 45.100 -0.067 0.000 0.766 226 G HN 0.371 nan 8.290 nan 0.000 0.552 227 K N 0.186 120.481 120.400 -0.173 0.000 2.097 227 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 227 K C 2.073 178.416 176.600 -0.429 0.000 1.050 227 K CA 0.507 56.624 56.287 -0.283 0.000 0.938 227 K CB -0.582 31.715 32.500 -0.338 0.000 0.718 227 K HN 0.401 nan 8.250 nan 0.000 0.442 228 F N 1.677 121.319 119.950 -0.513 0.000 2.126 228 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 228 F C 2.338 177.770 175.800 -0.613 0.000 1.096 228 F CA 1.395 58.864 58.000 -0.886 0.000 1.255 228 F CB -0.221 37.849 39.000 -1.550 0.000 0.997 228 F HN -0.008 nan 8.300 nan 0.000 0.479 229 R N -0.253 120.133 120.500 -0.189 0.000 2.280 229 R HA -0.050 4.289 4.340 -0.000 0.000 0.207 229 R C 1.804 178.131 176.300 0.045 0.000 1.043 229 R CA 1.134 57.268 56.100 0.058 0.000 1.006 229 R CB -0.596 29.733 30.300 0.047 0.000 0.885 229 R HN 0.295 nan 8.270 nan 0.000 0.467 230 S N 0.054 115.731 115.700 -0.040 0.000 2.710 230 S HA 0.153 4.623 4.470 -0.000 0.000 0.224 230 S C 0.617 175.252 174.600 0.057 0.000 0.948 230 S CA -0.302 57.913 58.200 0.024 0.000 0.949 230 S CB -0.136 63.017 63.200 -0.077 0.000 0.778 230 S HN 0.078 nan 8.310 nan 0.000 0.498 231 L N 1.118 122.374 121.223 0.055 0.000 2.399 231 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 231 L C -0.393 176.456 176.870 -0.036 0.000 1.089 231 L CA -0.967 53.867 54.840 -0.009 0.000 0.802 231 L CB 1.358 43.459 42.059 0.070 0.000 1.180 231 L HN 0.213 nan 8.230 nan 0.000 0.454 232 L N 0.954 122.091 121.223 -0.143 0.000 2.329 232 L HA 0.306 4.646 4.340 -0.000 0.000 0.279 232 L C 0.251 177.100 176.870 -0.036 0.000 1.014 232 L CA -0.422 54.324 54.840 -0.157 0.000 0.814 232 L CB 1.566 43.487 42.059 -0.229 0.000 1.257 232 L HN 0.404 nan 8.230 nan 0.000 0.424 233 F N -0.009 119.967 119.950 0.042 0.000 2.408 233 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 233 F C 1.507 177.333 175.800 0.044 0.000 1.090 233 F CA 0.487 58.521 58.000 0.055 0.000 1.427 233 F CB -0.402 38.636 39.000 0.063 0.000 1.070 233 F HN 0.529 nan 8.300 nan 0.000 0.549 234 T N -3.231 111.462 114.554 0.231 0.000 2.932 234 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 234 T C 0.185 175.010 174.700 0.208 0.000 1.039 234 T CA -0.623 61.583 62.100 0.177 0.000 1.024 234 T CB 1.911 70.866 68.868 0.145 0.000 1.090 234 T HN 0.048 nan 8.240 nan 0.000 0.496 235 S N -0.134 115.653 115.700 0.146 0.000 2.686 235 S HA 0.310 4.780 4.470 -0.000 0.000 0.270 235 S C 1.336 175.948 174.600 0.020 0.000 1.194 235 S CA -0.052 58.214 58.200 0.111 0.000 0.990 235 S CB 0.936 64.148 63.200 0.019 0.000 1.029 235 S HN 0.772 nan 8.310 nan 0.000 0.560 236 E N -0.109 119.908 120.200 -0.304 0.000 2.153 236 E HA -0.063 4.286 4.350 -0.000 0.000 0.194 236 E C 1.648 178.049 176.600 -0.332 0.000 0.988 236 E CA 1.718 57.667 56.400 -0.751 0.000 0.811 236 E CB -1.257 27.982 29.700 -0.767 0.000 0.746 236 E HN 0.893 nan 8.360 nan 0.000 0.466 237 D N -0.434 119.863 120.400 -0.171 0.000 2.388 237 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 237 D C 0.205 176.477 176.300 -0.045 0.000 1.133 237 D CA 0.048 53.988 54.000 -0.100 0.000 0.831 237 D CB 0.001 40.750 40.800 -0.085 0.000 0.962 237 D HN 0.211 nan 8.370 nan 0.000 0.502 238 D N -0.901 119.489 120.400 -0.017 0.000 2.497 238 D HA 0.550 5.190 4.640 -0.000 0.000 0.243 238 D C 0.429 176.754 176.300 0.041 0.000 1.039 238 D CA -0.135 53.874 54.000 0.014 0.000 1.052 238 D CB 0.986 41.801 40.800 0.025 0.000 1.344 238 D HN 0.370 nan 8.370 nan 0.000 0.553 239 E N -0.554 119.670 120.200 0.040 0.000 2.413 239 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 239 E C 0.357 176.995 176.600 0.064 0.000 1.015 239 E CA -0.321 56.109 56.400 0.050 0.000 0.916 239 E CB -0.254 29.471 29.700 0.042 0.000 0.947 239 E HN 0.531 nan 8.360 nan 0.000 0.440 240 R N 1.396 121.930 120.500 0.056 0.000 2.267 240 R HA 0.604 4.944 4.340 -0.000 0.000 0.319 240 R C -0.081 176.212 176.300 -0.011 0.000 1.067 240 R CA -0.097 56.008 56.100 0.009 0.000 0.936 240 R CB -0.311 29.973 30.300 -0.027 0.000 1.006 240 R HN 0.684 nan 8.270 nan 0.000 0.452 241 I N 3.516 124.087 120.570 0.001 0.000 2.468 241 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 241 I C -0.600 175.581 176.117 0.107 0.000 1.038 241 I CA -1.104 60.264 61.300 0.113 0.000 1.083 241 I CB 1.783 39.911 38.000 0.214 0.000 1.223 241 I HN 0.759 nan 8.210 nan 0.000 0.443 242 H N 5.207 124.356 119.070 0.132 0.000 2.790 242 H HA 0.217 4.773 4.556 -0.000 0.000 0.358 242 H C 0.132 175.381 175.328 -0.131 0.000 1.103 242 H CA 0.163 56.224 56.048 0.023 0.000 1.426 242 H CB 0.785 30.567 29.762 0.035 0.000 1.424 242 H HN 0.503 nan 8.280 nan 0.000 0.599 243 M N 4.516 123.951 119.600 -0.275 0.000 2.108 243 M HA 0.330 4.810 4.480 -0.000 0.000 0.347 243 M C -1.241 174.936 176.300 -0.206 0.000 1.326 243 M CA -0.344 54.403 55.300 -0.922 0.000 1.126 243 M CB -0.349 31.892 32.600 -0.598 0.000 1.606 243 M HN 0.508 nan 8.290 nan 0.000 0.462 244 V N 2.224 121.989 119.914 -0.249 0.000 3.242 244 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 244 V C -0.296 175.776 176.094 -0.036 0.000 1.352 244 V CA -1.156 61.141 62.300 -0.005 0.000 1.052 244 V CB 1.836 33.785 31.823 0.210 0.000 1.101 244 V HN 0.875 nan 8.190 nan 0.000 0.446 245 N N 1.943 120.631 118.700 -0.020 0.000 2.721 245 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 245 N C 0.153 175.339 175.510 -0.539 0.000 1.072 245 N CA 1.383 54.342 53.050 -0.153 0.000 0.710 245 N CB -1.295 37.124 38.487 -0.114 0.000 0.993 245 N HN 1.150 nan 8.380 nan 0.000 0.547 246 N N 0.453 118.809 118.700 -0.572 0.000 3.331 246 N HA 0.190 4.930 4.740 -0.000 0.000 0.303 246 N C -0.450 174.721 175.510 -0.565 0.000 1.326 246 N CA -0.351 52.023 53.050 -1.128 0.000 1.207 246 N CB -0.840 37.221 38.487 -0.710 0.000 1.477 246 N HN 0.385 nan 8.380 nan 0.000 0.541 247 F N -2.014 117.728 119.950 -0.346 0.000 2.613 247 F HA 0.588 5.115 4.527 -0.000 0.000 0.310 247 F C -0.271 175.609 175.800 0.134 0.000 1.085 247 F CA -1.557 56.447 58.000 0.007 0.000 0.945 247 F CB 1.447 40.435 39.000 -0.021 0.000 1.298 247 F HN -0.095 nan 8.300 nan 0.000 0.455 248 R N 3.277 123.991 120.500 0.357 0.000 2.265 248 R HA 0.521 4.861 4.340 -0.000 0.000 0.319 248 R C -2.616 173.800 176.300 0.194 0.000 1.006 248 R CA -2.005 54.194 56.100 0.164 0.000 0.880 248 R CB 1.188 31.580 30.300 0.153 0.000 1.077 248 R HN 0.475 nan 8.270 nan 0.000 0.454 249 P HA 0.093 nan 4.420 nan 0.000 0.270 249 P C -2.599 174.693 177.300 -0.012 0.000 1.227 249 P CA -1.214 61.943 63.100 0.096 0.000 0.788 249 P CB -0.241 31.483 31.700 0.040 0.000 0.926 250 P HA 0.066 nan 4.420 nan 0.000 0.268 250 P C -0.231 177.022 177.300 -0.078 0.000 1.208 250 P CA 0.542 63.586 63.100 -0.094 0.000 0.777 250 P CB 0.251 31.895 31.700 -0.093 0.000 0.875 251 Q N 1.723 121.471 119.800 -0.087 0.000 2.359 251 Q HA 0.500 4.840 4.340 -0.000 0.000 0.275 251 Q C -2.352 173.609 176.000 -0.065 0.000 1.082 251 Q CA -2.203 53.564 55.803 -0.060 0.000 0.849 251 Q CB 0.085 28.803 28.738 -0.033 0.000 1.377 251 Q HN 0.278 nan 8.270 nan 0.000 0.452 252 P HA 0.037 nan 4.420 nan 0.000 0.269 252 P C 0.400 177.672 177.300 -0.047 0.000 1.209 252 P CA -0.248 62.824 63.100 -0.048 0.000 0.776 252 P CB 0.592 32.271 31.700 -0.035 0.000 0.876 253 L N 2.286 123.473 121.223 -0.059 0.000 2.341 253 L HA 0.040 4.380 4.340 -0.000 0.000 0.214 253 L C 0.776 177.634 176.870 -0.020 0.000 1.115 253 L CA 1.008 55.811 54.840 -0.061 0.000 0.820 253 L CB -0.970 41.036 42.059 -0.088 0.000 0.944 253 L HN 0.382 nan 8.230 nan 0.000 0.452 254 K N 0.497 120.888 120.400 -0.016 0.000 3.415 254 K HA -0.263 4.057 4.320 -0.000 0.000 0.271 254 K C 1.034 177.639 176.600 0.008 0.000 0.876 254 K CA 0.408 56.694 56.287 -0.002 0.000 0.670 254 K CB -2.163 30.341 32.500 0.007 0.000 1.510 254 K HN 0.625 nan 8.250 nan 0.000 0.455 255 G N -0.193 108.607 108.800 0.001 0.000 2.179 255 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 255 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 255 G C 0.172 175.085 174.900 0.021 0.000 0.977 255 G CA 0.445 45.550 45.100 0.009 0.000 0.641 255 G HN 0.453 nan 8.290 nan 0.000 0.533 256 R N -0.464 120.053 120.500 0.029 0.000 2.738 256 R HA 0.433 4.773 4.340 -0.000 0.000 0.268 256 R C 0.401 176.729 176.300 0.046 0.000 1.062 256 R CA 0.066 56.201 56.100 0.059 0.000 1.158 256 R CB 0.795 31.155 30.300 0.100 0.000 1.046 256 R HN 0.126 nan 8.270 nan 0.000 0.493 257 V N 2.752 122.712 119.914 0.077 0.000 2.394 257 V HA 0.198 4.318 4.120 -0.000 0.000 0.282 257 V C -0.017 176.145 176.094 0.115 0.000 1.031 257 V CA -0.759 61.584 62.300 0.072 0.000 0.881 257 V CB 1.561 33.425 31.823 0.068 0.000 0.982 257 V HN 0.412 nan 8.190 nan 0.000 0.451 258 V N 5.566 125.530 119.914 0.084 0.000 2.364 258 V HA 0.324 4.444 4.120 -0.000 0.000 0.272 258 V C 0.364 176.557 176.094 0.165 0.000 1.036 258 V CA -0.693 61.692 62.300 0.142 0.000 0.880 258 V CB 0.773 32.619 31.823 0.038 0.000 0.991 258 V HN 0.820 nan 8.190 nan 0.000 0.460 259 K N 3.221 123.741 120.400 0.201 0.000 2.118 259 K HA 0.800 5.120 4.320 -0.000 0.000 0.267 259 K C -0.156 176.531 176.600 0.145 0.000 0.991 259 K CA -0.315 56.047 56.287 0.125 0.000 0.916 259 K CB 1.763 34.314 32.500 0.085 0.000 1.041 259 K HN 0.781 nan 8.250 nan 0.000 0.455 260 A N 0.659 123.463 122.820 -0.027 0.000 2.365 260 A HA 0.312 4.632 4.320 -0.000 0.000 0.318 260 A C 0.262 177.609 177.584 -0.396 0.000 1.091 260 A CA -0.696 51.169 52.037 -0.286 0.000 0.763 260 A CB 1.257 19.997 19.000 -0.434 0.000 1.248 260 A HN 0.714 nan 8.150 nan 0.000 0.442 261 S N 0.685 116.067 115.700 -0.529 0.000 2.614 261 S HA 0.538 5.008 4.470 -0.000 0.000 0.230 261 S C 0.017 174.594 174.600 -0.038 0.000 0.952 261 S CA 0.142 58.098 58.200 -0.406 0.000 0.949 261 S CB -1.037 61.663 63.200 -0.832 0.000 0.786 261 S HN 1.423 nan 8.310 nan 0.000 0.478 262 F N 0.000 119.881 119.950 -0.116 0.000 2.286 262 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 262 F CA 0.000 57.830 58.000 -0.283 0.000 1.383 262 F CB 0.000 38.502 39.000 -0.831 0.000 1.145 262 F HN 0.000 nan 8.300 nan 0.000 0.574