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 3dcs_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HSFQVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.301 175.328 -0.045 0.000 0.993 4 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 4 H CB 0.000 29.672 29.762 -0.149 0.000 1.292 5 W N 2.977 124.248 121.300 -0.047 0.000 2.126 5 W HA 0.602 5.285 4.660 0.039 0.000 0.346 5 W C -0.363 176.011 176.519 -0.240 0.000 1.279 5 W CA 0.080 57.338 57.345 -0.144 0.000 1.259 5 W CB 0.027 29.248 29.460 -0.398 0.000 1.133 5 W HN 0.769 nan 8.180 nan 0.000 0.592 6 G N 0.811 109.671 108.800 0.101 0.000 2.604 6 G HA2 0.349 4.310 3.960 0.002 0.000 0.242 6 G HA3 0.349 4.310 3.960 0.002 0.000 0.242 6 G C -1.737 173.098 174.900 -0.108 0.000 1.208 6 G CA -0.674 44.292 45.100 -0.223 0.000 0.912 6 G HN 0.470 nan 8.290 nan 0.000 0.502 7 Y N 0.738 120.982 120.300 -0.093 0.000 2.588 7 Y HA 0.438 4.982 4.550 -0.010 0.000 0.247 7 Y C 1.674 177.497 175.900 -0.129 0.000 1.157 7 Y CA -0.112 57.956 58.100 -0.054 0.000 1.215 7 Y CB 1.054 39.484 38.460 -0.050 0.000 1.245 7 Y HN 0.668 nan 8.280 nan 0.000 0.534 8 G N 0.562 109.336 108.800 -0.044 0.000 2.621 8 G HA2 0.103 4.065 3.960 0.002 0.000 0.271 8 G HA3 0.103 4.065 3.960 0.002 0.000 0.271 8 G C 0.646 175.484 174.900 -0.102 0.000 1.236 8 G CA -0.479 44.583 45.100 -0.065 0.000 0.958 8 G HN 0.276 nan 8.290 nan 0.000 0.512 9 K N -0.821 119.453 120.400 -0.211 0.000 2.147 9 K HA -0.067 4.255 4.320 0.002 0.000 0.205 9 K C 1.621 178.025 176.600 -0.327 0.000 1.049 9 K CA 1.300 57.400 56.287 -0.311 0.000 0.936 9 K CB -0.053 32.161 32.500 -0.476 0.000 0.722 9 K HN 0.494 nan 8.250 nan 0.000 0.446 10 H N 0.293 119.330 119.070 -0.055 0.000 2.551 10 H HA 0.113 4.669 4.556 -0.000 0.000 0.271 10 H C 0.429 175.476 175.328 -0.469 0.000 0.984 10 H CA 0.607 56.525 56.048 -0.216 0.000 1.164 10 H CB 0.272 29.945 29.762 -0.148 0.000 1.437 10 H HN 0.394 nan 8.280 nan 0.000 0.550 11 N N -0.104 118.519 118.700 -0.128 0.000 2.301 11 N HA 0.082 4.823 4.740 0.002 0.000 0.247 11 N C 0.672 176.308 175.510 0.210 0.000 1.347 11 N CA -0.056 52.982 53.050 -0.020 0.000 0.844 11 N CB -0.072 38.433 38.487 0.030 0.000 1.332 11 N HN 0.053 nan 8.380 nan 0.000 0.494 12 G N 1.059 109.942 108.800 0.138 0.000 2.588 12 G HA2 0.358 4.320 3.960 0.002 0.000 0.281 12 G HA3 0.358 4.320 3.960 0.002 0.000 0.281 12 G C -1.559 173.055 174.900 -0.476 0.000 1.236 12 G CA -1.332 43.743 45.100 -0.042 0.000 0.969 12 G HN -0.104 nan 8.290 nan 0.000 0.504 13 P HA -0.148 nan 4.420 nan 0.000 0.217 13 P C 1.641 178.432 177.300 -0.848 0.000 1.148 13 P CA 1.486 63.492 63.100 -1.823 0.000 0.834 13 P CB 0.218 31.212 31.700 -1.177 0.000 0.783 14 E N -1.969 117.971 120.200 -0.434 0.000 2.482 14 E HA -0.156 4.195 4.350 0.002 0.000 0.196 14 E C 1.296 177.827 176.600 -0.114 0.000 1.047 14 E CA 1.030 57.285 56.400 -0.240 0.000 0.869 14 E CB -1.041 28.510 29.700 -0.248 0.000 0.836 14 E HN 0.492 nan 8.360 nan 0.000 0.520 15 H N -1.101 117.967 119.070 -0.002 0.000 2.595 15 H HA 0.048 4.607 4.556 0.004 0.000 0.265 15 H C 1.017 176.457 175.328 0.186 0.000 0.953 15 H CA 0.179 56.290 56.048 0.106 0.000 1.197 15 H CB 0.078 29.910 29.762 0.117 0.000 1.438 15 H HN 0.194 nan 8.280 nan 0.000 0.531 16 W N 1.834 123.232 121.300 0.163 0.000 2.350 16 W HA -0.151 4.511 4.660 0.004 0.000 0.289 16 W C 2.382 178.975 176.519 0.124 0.000 1.215 16 W CA 1.431 58.864 57.345 0.146 0.000 1.236 16 W CB -1.198 28.288 29.460 0.042 0.000 1.130 16 W HN 0.576 nan 8.180 nan 0.000 0.541 17 H N -1.189 118.058 119.070 0.294 0.000 2.521 17 H HA 0.041 4.599 4.556 0.003 0.000 0.286 17 H C 1.749 177.152 175.328 0.125 0.000 1.034 17 H CA 1.570 57.731 56.048 0.188 0.000 1.278 17 H CB -0.564 29.258 29.762 0.101 0.000 1.386 17 H HN 0.024 nan 8.280 nan 0.000 0.567 18 K N 0.158 120.202 120.400 -0.593 0.000 2.155 18 K HA -0.083 4.239 4.320 0.002 0.000 0.203 18 K C 0.993 177.478 176.600 -0.193 0.000 1.052 18 K CA 1.370 57.438 56.287 -0.365 0.000 0.948 18 K CB 0.234 32.555 32.500 -0.299 0.000 0.728 18 K HN 0.462 nan 8.250 nan 0.000 0.448 19 D N -0.873 119.407 120.400 -0.200 0.000 2.392 19 D HA 0.046 4.688 4.640 0.002 0.000 0.206 19 D C -0.397 175.425 176.300 -0.796 0.000 1.046 19 D CA 0.588 54.297 54.000 -0.485 0.000 0.865 19 D CB 0.566 40.992 40.800 -0.624 0.000 0.969 19 D HN 0.045 nan 8.370 nan 0.000 0.509 20 F N 0.107 120.046 119.950 -0.018 0.000 2.769 20 F HA 0.301 4.828 4.527 0.000 0.000 0.358 20 F C -2.000 173.824 175.800 0.040 0.000 1.285 20 F CA -1.805 56.183 58.000 -0.020 0.000 1.199 20 F CB 1.807 40.753 39.000 -0.090 0.000 1.558 20 F HN -0.257 nan 8.300 nan 0.000 0.583 21 P HA -0.151 nan 4.420 nan 0.000 0.221 21 P C 1.983 179.368 177.300 0.141 0.000 1.145 21 P CA 1.126 64.311 63.100 0.142 0.000 0.795 21 P CB 0.407 32.156 31.700 0.081 0.000 0.775 22 I N -0.927 119.724 120.570 0.136 0.000 3.010 22 I HA -0.199 3.973 4.170 0.002 0.000 0.271 22 I C 1.708 177.895 176.117 0.116 0.000 1.293 22 I CA 0.542 61.905 61.300 0.106 0.000 1.452 22 I CB -0.191 37.861 38.000 0.086 0.000 1.082 22 I HN -0.078 nan 8.210 nan 0.000 0.484 23 A N 0.722 123.640 122.820 0.163 0.000 2.032 23 A HA -0.226 4.096 4.320 0.002 0.000 0.221 23 A C 1.986 179.636 177.584 0.111 0.000 1.165 23 A CA 1.499 53.639 52.037 0.171 0.000 0.645 23 A CB -0.339 18.823 19.000 0.272 0.000 0.807 23 A HN 0.473 nan 8.150 nan 0.000 0.453 24 K N -0.028 120.427 120.400 0.092 0.000 2.493 24 K HA 0.215 4.537 4.320 0.002 0.000 0.207 24 K C 0.897 177.522 176.600 0.042 0.000 1.033 24 K CA 0.116 56.428 56.287 0.040 0.000 1.161 24 K CB 0.378 32.885 32.500 0.013 0.000 0.873 24 K HN 0.404 nan 8.250 nan 0.000 0.491 25 G N 0.996 109.831 108.800 0.058 0.000 2.683 25 G HA2 -0.054 3.908 3.960 0.002 0.000 0.260 25 G HA3 -0.054 3.908 3.960 0.002 0.000 0.260 25 G C 0.578 175.509 174.900 0.051 0.000 1.238 25 G CA -0.341 44.792 45.100 0.055 0.000 0.934 25 G HN 0.113 nan 8.290 nan 0.000 0.534 26 E N -0.598 119.634 120.200 0.052 0.000 2.442 26 E HA -0.024 4.328 4.350 0.002 0.000 0.195 26 E C 1.333 177.978 176.600 0.074 0.000 1.030 26 E CA 0.370 56.802 56.400 0.053 0.000 0.869 26 E CB 0.291 30.020 29.700 0.048 0.000 0.857 26 E HN 0.651 nan 8.360 nan 0.000 0.505 27 R N 0.441 120.997 120.500 0.093 0.000 2.638 27 R HA 0.227 4.568 4.340 0.002 0.000 0.269 27 R C -0.235 176.164 176.300 0.166 0.000 1.393 27 R CA -0.393 55.789 56.100 0.138 0.000 1.531 27 R CB 0.297 30.681 30.300 0.141 0.000 1.327 27 R HN -0.240 nan 8.270 nan 0.000 0.709 28 Q N 0.869 120.750 119.800 0.134 0.000 2.306 28 Q HA 0.391 4.732 4.340 0.002 0.000 0.241 28 Q C -0.433 175.661 176.000 0.156 0.000 0.948 28 Q CA -0.135 55.748 55.803 0.133 0.000 0.886 28 Q CB 2.067 30.858 28.738 0.087 0.000 1.227 28 Q HN 0.386 nan 8.270 nan 0.000 0.457 29 S N 1.770 117.559 115.700 0.147 0.000 2.638 29 S HA 0.659 5.130 4.470 0.002 0.000 0.302 29 S C -2.330 172.237 174.600 -0.054 0.000 1.096 29 S CA -1.130 57.100 58.200 0.050 0.000 0.953 29 S CB 2.027 65.252 63.200 0.042 0.000 1.107 29 S HN 0.451 nan 8.310 nan 0.000 0.503 30 P HA 0.501 nan 4.420 nan 0.000 0.293 30 P C -0.949 176.157 177.300 -0.323 0.000 1.304 30 P CA -0.433 62.320 63.100 -0.578 0.000 0.767 30 P CB 0.533 31.720 31.700 -0.854 0.000 1.247 31 V N -4.371 115.344 119.914 -0.332 0.000 3.130 31 V HA 0.556 4.678 4.120 0.002 0.000 0.310 31 V C -0.784 175.227 176.094 -0.137 0.000 1.158 31 V CA -1.107 61.057 62.300 -0.226 0.000 1.029 31 V CB 1.445 33.046 31.823 -0.370 0.000 1.057 31 V HN 0.416 nan 8.190 nan 0.000 0.436 32 D N 0.915 121.235 120.400 -0.133 0.000 2.308 32 D HA 0.420 5.062 4.640 0.002 0.000 0.251 32 D C -0.394 175.803 176.300 -0.172 0.000 1.127 32 D CA -0.011 53.921 54.000 -0.113 0.000 0.876 32 D CB 0.857 41.598 40.800 -0.098 0.000 1.176 32 D HN 0.630 nan 8.370 nan 0.000 0.446 33 I N 3.642 124.085 120.570 -0.212 0.000 2.291 33 I HA 0.101 4.273 4.170 0.002 0.000 0.290 33 I C 0.202 176.123 176.117 -0.327 0.000 1.050 33 I CA -0.487 60.593 61.300 -0.368 0.000 1.245 33 I CB 0.898 38.497 38.000 -0.669 0.000 1.405 33 I HN 0.358 nan 8.210 nan 0.000 0.478 34 D N 5.487 125.752 120.400 -0.226 0.000 2.352 34 D HA 0.003 4.645 4.640 0.002 0.000 0.245 34 D C 1.415 177.633 176.300 -0.137 0.000 1.224 34 D CA -0.040 53.879 54.000 -0.136 0.000 0.879 34 D CB 1.226 41.988 40.800 -0.064 0.000 1.057 34 D HN 0.655 nan 8.370 nan 0.000 0.491 35 T N 1.056 115.519 114.554 -0.152 0.000 3.007 35 T HA -0.147 4.205 4.350 0.002 0.000 0.270 35 T C 1.352 175.968 174.700 -0.140 0.000 1.107 35 T CA 1.087 63.115 62.100 -0.120 0.000 1.118 35 T CB -0.313 68.496 68.868 -0.098 0.000 0.889 35 T HN 0.495 nan 8.240 nan 0.000 0.506 36 H N 0.673 119.757 119.070 0.024 0.000 2.551 36 H HA 0.206 4.763 4.556 0.003 0.000 0.266 36 H C 2.343 177.679 175.328 0.013 0.000 0.964 36 H CA 1.219 57.281 56.048 0.024 0.000 1.180 36 H CB 0.464 30.234 29.762 0.014 0.000 1.408 36 H HN 0.587 nan 8.280 nan 0.000 0.563 37 T N -2.469 112.136 114.554 0.084 0.000 3.010 37 T HA 0.412 4.763 4.350 0.002 0.000 0.257 37 T C 1.010 175.728 174.700 0.031 0.000 1.020 37 T CA -0.028 62.103 62.100 0.050 0.000 0.938 37 T CB 0.026 68.911 68.868 0.027 0.000 1.049 37 T HN 0.253 nan 8.240 nan 0.000 0.522 38 A N 1.579 124.413 122.820 0.024 0.000 2.466 38 A HA 0.533 4.854 4.320 0.002 0.000 0.238 38 A C 0.204 177.824 177.584 0.061 0.000 1.074 38 A CA -0.282 51.786 52.037 0.052 0.000 0.774 38 A CB 0.090 19.162 19.000 0.120 0.000 1.015 38 A HN 0.530 nan 8.150 nan 0.000 0.498 39 K N 1.237 121.675 120.400 0.063 0.000 2.265 39 K HA 0.376 4.697 4.320 0.002 0.000 0.267 39 K C -0.918 175.704 176.600 0.036 0.000 0.994 39 K CA -0.461 55.855 56.287 0.049 0.000 0.860 39 K CB 0.480 33.000 32.500 0.033 0.000 1.099 39 K HN 0.581 nan 8.250 nan 0.000 0.448 40 Y N 3.304 123.547 120.300 -0.095 0.000 2.620 40 Y HA 0.145 4.696 4.550 0.002 0.000 0.330 40 Y C -0.548 175.298 175.900 -0.089 0.000 1.186 40 Y CA 0.356 58.368 58.100 -0.146 0.000 1.467 40 Y CB 0.668 39.037 38.460 -0.152 0.000 1.262 40 Y HN 0.671 nan 8.280 nan 0.000 0.550 41 D N 8.827 128.797 120.400 -0.717 0.000 2.408 41 D HA 0.268 4.910 4.640 0.002 0.000 0.261 41 D C -2.294 173.568 176.300 -0.729 0.000 1.190 41 D CA -2.264 51.401 54.000 -0.559 0.000 0.910 41 D CB 1.423 42.075 40.800 -0.248 0.000 1.097 41 D HN 0.358 nan 8.370 nan 0.000 0.522 42 P HA -0.055 nan 4.420 nan 0.000 0.242 42 P C 0.990 178.161 177.300 -0.214 0.000 1.197 42 P CA 0.397 63.194 63.100 -0.505 0.000 0.765 42 P CB 0.108 31.663 31.700 -0.242 0.000 0.936 43 S N -1.282 114.303 115.700 -0.191 0.000 2.562 43 S HA 0.047 4.518 4.470 0.002 0.000 0.221 43 S C 0.855 175.413 174.600 -0.070 0.000 0.975 43 S CA -0.236 57.906 58.200 -0.097 0.000 0.918 43 S CB -0.978 62.178 63.200 -0.074 0.000 0.772 43 S HN 0.053 nan 8.310 nan 0.000 0.531 44 L N 2.730 123.891 121.223 -0.103 0.000 2.410 44 L HA 0.256 4.597 4.340 0.002 0.000 0.273 44 L C 0.526 177.405 176.870 0.016 0.000 1.152 44 L CA -0.203 54.621 54.840 -0.027 0.000 0.855 44 L CB 0.585 42.611 42.059 -0.055 0.000 1.129 44 L HN 0.173 nan 8.230 nan 0.000 0.463 45 K N 3.973 124.409 120.400 0.061 0.000 2.090 45 K HA 0.408 4.729 4.320 0.002 0.000 0.250 45 K C -2.303 174.368 176.600 0.118 0.000 1.004 45 K CA -1.764 54.556 56.287 0.055 0.000 0.919 45 K CB 0.426 32.940 32.500 0.022 0.000 1.045 45 K HN 0.246 nan 8.250 nan 0.000 0.471 46 P HA 0.073 nan 4.420 nan 0.000 0.269 46 P C -0.188 177.137 177.300 0.041 0.000 1.209 46 P CA -0.059 63.099 63.100 0.097 0.000 0.776 46 P CB 0.399 32.120 31.700 0.036 0.000 0.876 47 L N 1.269 122.502 121.223 0.017 0.000 2.461 47 L HA 0.170 4.511 4.340 0.002 0.000 0.272 47 L C 0.922 177.712 176.870 -0.132 0.000 1.197 47 L CA 0.374 55.129 54.840 -0.142 0.000 0.836 47 L CB 0.425 42.345 42.059 -0.231 0.000 1.105 47 L HN 0.381 nan 8.230 nan 0.000 0.477 48 S N 2.559 118.157 115.700 -0.169 0.000 2.594 48 S HA 0.474 4.946 4.470 0.002 0.000 0.322 48 S C -0.705 173.756 174.600 -0.233 0.000 1.085 48 S CA -0.685 57.418 58.200 -0.161 0.000 1.116 48 S CB 0.773 63.902 63.200 -0.119 0.000 0.979 48 S HN 0.278 nan 8.310 nan 0.000 0.465 49 V N 4.766 124.510 119.914 -0.283 0.000 2.350 49 V HA 0.498 4.619 4.120 0.002 0.000 0.276 49 V C 0.315 176.177 176.094 -0.386 0.000 1.028 49 V CA -0.571 61.449 62.300 -0.467 0.000 0.860 49 V CB 1.278 32.736 31.823 -0.608 0.000 0.990 49 V HN 0.805 nan 8.190 nan 0.000 0.453 50 S N 4.338 119.855 115.700 -0.304 0.000 2.577 50 S HA 0.515 4.987 4.470 0.002 0.000 0.294 50 S C -0.351 174.293 174.600 0.073 0.000 1.161 50 S CA -0.379 57.754 58.200 -0.112 0.000 1.143 50 S CB 0.105 63.277 63.200 -0.047 0.000 0.991 50 S HN 0.612 nan 8.310 nan 0.000 0.475 51 Y N 2.273 122.552 120.300 -0.035 0.000 2.612 51 Y HA 0.188 4.741 4.550 0.005 0.000 0.250 51 Y C 1.755 177.645 175.900 -0.017 0.000 1.175 51 Y CA -1.126 56.953 58.100 -0.034 0.000 1.205 51 Y CB 0.028 38.460 38.460 -0.047 0.000 1.201 51 Y HN 0.656 nan 8.280 nan 0.000 0.532 52 D N -0.897 119.577 120.400 0.122 0.000 2.264 52 D HA -0.134 4.507 4.640 0.002 0.000 0.208 52 D C 0.780 177.120 176.300 0.066 0.000 0.966 52 D CA 0.932 54.975 54.000 0.072 0.000 0.864 52 D CB 0.208 41.030 40.800 0.036 0.000 0.933 52 D HN 0.185 nan 8.370 nan 0.000 0.499 53 Q N 0.383 120.228 119.800 0.074 0.000 2.204 53 Q HA 0.370 4.711 4.340 0.002 0.000 0.209 53 Q C 0.117 176.169 176.000 0.087 0.000 0.861 53 Q CA -0.362 55.480 55.803 0.066 0.000 0.971 53 Q CB 0.637 29.407 28.738 0.053 0.000 1.095 53 Q HN 0.350 nan 8.270 nan 0.000 0.486 54 A N 0.793 123.673 122.820 0.100 0.000 2.531 54 A HA 0.250 4.571 4.320 0.002 0.000 0.236 54 A C 0.060 177.779 177.584 0.224 0.000 1.062 54 A CA 0.544 52.664 52.037 0.139 0.000 0.760 54 A CB 0.245 19.280 19.000 0.059 0.000 0.995 54 A HN 0.100 nan 8.150 nan 0.000 0.501 55 T N 2.485 117.225 114.554 0.310 0.000 2.912 55 T HA 0.440 4.792 4.350 0.002 0.000 0.326 55 T C 0.240 175.047 174.700 0.179 0.000 1.080 55 T CA -0.015 62.213 62.100 0.213 0.000 1.000 55 T CB 0.460 69.405 68.868 0.128 0.000 1.008 55 T HN 0.956 nan 8.240 nan 0.000 0.473 56 S N 3.397 119.097 115.700 -0.000 0.000 2.592 56 S HA 0.509 4.980 4.470 0.002 0.000 0.271 56 S C 0.878 175.358 174.600 -0.200 0.000 1.326 56 S CA -0.775 57.156 58.200 -0.448 0.000 1.024 56 S CB 0.882 63.827 63.200 -0.425 0.000 0.921 56 S HN 0.585 nan 8.310 nan 0.000 0.527 57 L N 0.493 121.588 121.223 -0.213 0.000 2.586 57 L HA 0.492 4.833 4.340 0.002 0.000 0.204 57 L C 1.175 178.023 176.870 -0.036 0.000 1.053 57 L CA 0.028 54.817 54.840 -0.085 0.000 0.856 57 L CB 0.193 42.213 42.059 -0.064 0.000 1.192 57 L HN 0.739 nan 8.230 nan 0.000 0.484 58 R N -0.112 120.356 120.500 -0.053 0.000 2.663 58 R HA 0.516 4.858 4.340 0.002 0.000 0.267 58 R C -2.058 174.181 176.300 -0.101 0.000 1.038 58 R CA -0.558 55.525 56.100 -0.028 0.000 0.886 58 R CB 2.658 32.926 30.300 -0.053 0.000 1.249 58 R HN -0.003 nan 8.270 nan 0.000 0.463 59 I N 3.785 124.268 120.570 -0.145 0.000 2.509 59 I HA 0.517 4.689 4.170 0.002 0.000 0.293 59 I C -1.751 174.260 176.117 -0.176 0.000 1.020 59 I CA -1.100 60.032 61.300 -0.280 0.000 1.088 59 I CB 1.753 39.402 38.000 -0.584 0.000 1.267 59 I HN 0.607 nan 8.210 nan 0.000 0.430 60 L N 7.649 128.794 121.223 -0.130 0.000 2.431 60 L HA 0.525 4.867 4.340 0.002 0.000 0.266 60 L C -1.177 175.667 176.870 -0.044 0.000 0.978 60 L CA -0.344 54.444 54.840 -0.087 0.000 0.822 60 L CB 1.773 43.783 42.059 -0.081 0.000 1.310 60 L HN 0.609 nan 8.230 nan 0.000 0.409 61 N N 2.543 121.217 118.700 -0.043 0.000 2.415 61 N HA 0.110 4.851 4.740 0.002 0.000 0.246 61 N C -0.077 175.405 175.510 -0.047 0.000 1.078 61 N CA -0.075 52.967 53.050 -0.014 0.000 0.942 61 N CB 0.572 39.050 38.487 -0.016 0.000 1.140 61 N HN 0.792 nan 8.380 nan 0.000 0.501 62 N N 2.911 121.547 118.700 -0.107 0.000 2.270 62 N HA 0.152 4.893 4.740 0.002 0.000 0.198 62 N C 1.062 176.501 175.510 -0.119 0.000 1.117 62 N CA 0.308 53.271 53.050 -0.144 0.000 0.845 62 N CB 0.161 38.505 38.487 -0.239 0.000 0.980 62 N HN 0.600 nan 8.380 nan 0.000 0.486 63 G N 0.421 109.191 108.800 -0.049 0.000 2.199 63 G HA2 -0.353 3.609 3.960 0.002 0.000 0.254 63 G HA3 -0.353 3.609 3.960 0.002 0.000 0.254 63 G C 0.741 175.758 174.900 0.195 0.000 0.982 63 G CA 0.669 45.804 45.100 0.058 0.000 0.632 63 G HN 0.742 nan 8.290 nan 0.000 0.529 64 H N -1.899 117.258 119.070 0.145 0.000 3.400 64 H HA 0.584 5.148 4.556 0.014 0.000 0.251 64 H C 0.869 176.314 175.328 0.194 0.000 1.040 64 H CA 1.127 57.352 56.048 0.296 0.000 1.175 64 H CB 0.549 30.459 29.762 0.246 0.000 1.487 64 H HN 0.672 nan 8.280 nan 0.000 0.505 65 S N 0.044 115.608 115.700 -0.226 0.000 2.790 65 S HA 0.533 5.005 4.470 0.002 0.000 0.292 65 S C -1.822 172.765 174.600 -0.020 0.000 1.197 65 S CA -0.728 57.400 58.200 -0.120 0.000 0.851 65 S CB 1.018 64.097 63.200 -0.202 0.000 1.217 65 S HN 0.283 nan 8.310 nan 0.000 0.526 66 F N 1.380 121.344 119.950 0.024 0.000 2.546 66 F HA 0.842 5.359 4.527 -0.017 0.000 0.320 66 F C -0.574 175.186 175.800 -0.066 0.000 1.076 66 F CA -0.748 57.204 58.000 -0.079 0.000 0.928 66 F CB 1.348 40.267 39.000 -0.134 0.000 1.189 66 F HN 0.662 nan 8.300 nan 0.000 0.465 67 Q N 1.794 121.579 119.800 -0.025 0.000 2.397 67 Q HA 0.745 5.087 4.340 0.002 0.000 0.275 67 Q C -2.132 173.720 176.000 -0.245 0.000 1.090 67 Q CA -1.227 54.483 55.803 -0.156 0.000 0.809 67 Q CB 2.630 31.299 28.738 -0.116 0.000 1.362 67 Q HN 0.658 nan 8.270 nan 0.000 0.431 68 V N 2.094 121.693 119.914 -0.525 0.000 2.394 68 V HA 0.297 4.419 4.120 0.002 0.000 0.282 68 V C -0.432 175.417 176.094 -0.409 0.000 1.031 68 V CA -0.468 61.473 62.300 -0.599 0.000 0.881 68 V CB 1.372 32.591 31.823 -1.006 0.000 0.982 68 V HN 0.783 nan 8.190 nan 0.000 0.451 69 E N 3.724 123.737 120.200 -0.312 0.000 2.214 69 E HA 0.621 4.973 4.350 0.002 0.000 0.274 69 E C -1.417 175.000 176.600 -0.305 0.000 0.977 69 E CA -0.354 55.947 56.400 -0.165 0.000 0.827 69 E CB 1.856 31.495 29.700 -0.102 0.000 1.130 69 E HN 0.491 nan 8.360 nan 0.000 0.394 70 F N 0.524 120.477 119.950 0.004 0.000 2.579 70 F HA 0.184 4.714 4.527 0.004 0.000 0.324 70 F C 0.219 176.046 175.800 0.046 0.000 1.058 70 F CA -1.086 56.935 58.000 0.035 0.000 0.944 70 F CB 1.293 40.309 39.000 0.027 0.000 1.245 70 F HN 0.305 nan 8.300 nan 0.000 0.477 71 D N 1.544 122.079 120.400 0.225 0.000 2.358 71 D HA 0.075 4.716 4.640 0.002 0.000 0.258 71 D C -0.106 176.308 176.300 0.190 0.000 1.223 71 D CA -0.040 54.059 54.000 0.165 0.000 0.886 71 D CB 0.457 41.329 40.800 0.120 0.000 1.120 71 D HN 0.529 nan 8.370 nan 0.000 0.482 72 D N 1.056 121.581 120.400 0.209 0.000 2.593 72 D HA -0.034 4.608 4.640 0.002 0.000 0.241 72 D C 0.834 177.287 176.300 0.254 0.000 1.257 72 D CA -0.216 53.927 54.000 0.238 0.000 0.828 72 D CB -0.338 40.704 40.800 0.404 0.000 1.049 72 D HN 0.203 nan 8.370 nan 0.000 0.490 73 S N -0.802 115.006 115.700 0.180 0.000 2.527 73 S HA 0.022 4.494 4.470 0.002 0.000 0.222 73 S C 0.665 175.336 174.600 0.119 0.000 0.985 73 S CA 0.089 58.384 58.200 0.158 0.000 0.921 73 S CB -0.115 63.153 63.200 0.114 0.000 0.772 73 S HN 0.358 nan 8.310 nan 0.000 0.529 74 Q N -0.161 119.693 119.800 0.089 0.000 2.626 74 Q HA 0.409 4.750 4.340 0.002 0.000 0.300 74 Q C -1.937 174.073 176.000 0.017 0.000 0.988 74 Q CA -1.088 54.745 55.803 0.050 0.000 0.761 74 Q CB 0.483 29.247 28.738 0.043 0.000 1.494 74 Q HN -0.059 nan 8.270 nan 0.000 0.439 75 D N 1.338 121.733 120.400 -0.008 0.000 2.541 75 D HA 0.063 4.705 4.640 0.002 0.000 0.231 75 D C 0.090 176.393 176.300 0.006 0.000 1.163 75 D CA 0.543 54.528 54.000 -0.025 0.000 1.077 75 D CB 0.348 41.127 40.800 -0.036 0.000 1.110 75 D HN 0.332 nan 8.370 nan 0.000 0.499 76 K N 0.337 120.751 120.400 0.024 0.000 2.172 76 K HA 0.244 4.565 4.320 0.002 0.000 0.203 76 K C 0.468 177.105 176.600 0.063 0.000 1.040 76 K CA 0.260 56.576 56.287 0.047 0.000 0.974 76 K CB 0.650 33.191 32.500 0.069 0.000 0.857 76 K HN 0.180 nan 8.250 nan 0.000 0.464 77 A N 1.974 124.831 122.820 0.062 0.000 2.363 77 A HA 0.474 4.795 4.320 0.002 0.000 0.296 77 A C -0.603 177.083 177.584 0.171 0.000 1.237 77 A CA -0.647 51.466 52.037 0.127 0.000 0.773 77 A CB 0.671 19.634 19.000 -0.061 0.000 1.153 77 A HN 0.047 nan 8.150 nan 0.000 0.473 78 V N 0.543 120.565 119.914 0.180 0.000 3.040 78 V HA 0.903 5.025 4.120 0.002 0.000 0.312 78 V C -1.084 175.030 176.094 0.034 0.000 1.115 78 V CA -1.056 61.312 62.300 0.114 0.000 0.998 78 V CB 1.751 33.580 31.823 0.009 0.000 1.042 78 V HN 0.872 nan 8.190 nan 0.000 0.433 79 L N 2.807 124.001 121.223 -0.049 0.000 2.341 79 L HA 0.830 5.172 4.340 0.002 0.000 0.278 79 L C -0.264 176.507 176.870 -0.165 0.000 1.005 79 L CA 0.099 54.786 54.840 -0.254 0.000 0.818 79 L CB 1.283 42.962 42.059 -0.633 0.000 1.259 79 L HN 0.983 nan 8.230 nan 0.000 0.418 80 K N 2.750 123.042 120.400 -0.180 0.000 2.499 80 K HA 0.879 5.201 4.320 0.002 0.000 0.277 80 K C -0.309 176.199 176.600 -0.154 0.000 1.025 80 K CA -0.646 55.571 56.287 -0.117 0.000 0.900 80 K CB 1.618 34.075 32.500 -0.071 0.000 1.494 80 K HN 0.878 nan 8.250 nan 0.000 0.442 81 G N -0.056 108.680 108.800 -0.107 0.000 2.593 81 G HA2 0.108 4.069 3.960 0.002 0.000 0.237 81 G HA3 0.108 4.069 3.960 0.002 0.000 0.237 81 G C 0.478 175.299 174.900 -0.130 0.000 1.312 81 G CA 0.020 45.062 45.100 -0.097 0.000 0.896 81 G HN 1.364 nan 8.290 nan 0.000 0.574 82 G N -0.669 108.075 108.800 -0.095 0.000 2.596 82 G HA2 -0.023 3.938 3.960 0.002 0.000 0.295 82 G HA3 -0.023 3.938 3.960 0.002 0.000 0.295 82 G C -0.449 174.441 174.900 -0.016 0.000 1.240 82 G CA 1.654 46.699 45.100 -0.091 0.000 0.985 82 G HN 1.599 nan 8.290 nan 0.000 0.555 83 P HA 0.289 nan 4.420 nan 0.000 0.257 83 P C 0.549 177.822 177.300 -0.046 0.000 1.281 83 P CA 0.154 63.251 63.100 -0.005 0.000 0.826 83 P CB 0.013 31.730 31.700 0.028 0.000 1.237 84 L N 0.320 121.485 121.223 -0.097 0.000 2.350 84 L HA 0.380 4.721 4.340 0.002 0.000 0.275 84 L C 0.497 177.378 176.870 0.019 0.000 1.099 84 L CA -0.197 54.596 54.840 -0.078 0.000 0.808 84 L CB 0.758 42.686 42.059 -0.217 0.000 1.149 84 L HN -0.189 nan 8.230 nan 0.000 0.442 85 D N 1.951 122.409 120.400 0.096 0.000 2.308 85 D HA 0.554 5.196 4.640 0.002 0.000 0.242 85 D C 0.188 176.544 176.300 0.093 0.000 1.059 85 D CA 0.340 54.381 54.000 0.068 0.000 0.830 85 D CB 2.267 43.090 40.800 0.037 0.000 1.161 85 D HN 0.748 nan 8.370 nan 0.000 0.494 86 G N 1.364 110.186 108.800 0.037 0.000 2.566 86 G HA2 -0.053 3.908 3.960 0.002 0.000 0.599 86 G HA3 -0.053 3.908 3.960 0.002 0.000 0.599 86 G C -0.381 174.531 174.900 0.019 0.000 1.292 86 G CA -0.359 44.727 45.100 -0.024 0.000 0.922 86 G HN 0.562 nan 8.290 nan 0.000 0.514 87 T N -1.535 112.957 114.554 -0.103 0.000 2.863 87 T HA 0.725 5.077 4.350 0.002 0.000 0.285 87 T C -1.190 173.414 174.700 -0.159 0.000 1.009 87 T CA -0.570 61.505 62.100 -0.041 0.000 0.989 87 T CB 1.628 70.447 68.868 -0.081 0.000 1.004 87 T HN 1.014 nan 8.240 nan 0.000 0.455 88 Y N 2.006 122.203 120.300 -0.171 0.000 2.341 88 Y HA 0.554 5.105 4.550 0.001 0.000 0.338 88 Y C 0.840 176.639 175.900 -0.169 0.000 0.965 88 Y CA -1.072 56.920 58.100 -0.180 0.000 1.108 88 Y CB 1.654 40.038 38.460 -0.126 0.000 1.180 88 Y HN 0.543 nan 8.280 nan 0.000 0.458 89 R N 2.577 122.902 120.500 -0.290 0.000 2.349 89 R HA 0.399 4.740 4.340 0.002 0.000 0.299 89 R C -0.910 175.331 176.300 -0.098 0.000 1.027 89 R CA -1.147 54.798 56.100 -0.258 0.000 0.958 89 R CB 1.249 31.210 30.300 -0.565 0.000 1.047 89 R HN 0.547 nan 8.270 nan 0.000 0.468 90 L N 4.067 125.280 121.223 -0.017 0.000 2.410 90 L HA 0.095 4.437 4.340 0.002 0.000 0.273 90 L C 0.545 177.375 176.870 -0.067 0.000 1.144 90 L CA 0.808 55.492 54.840 -0.260 0.000 0.863 90 L CB 0.526 42.299 42.059 -0.477 0.000 1.140 90 L HN 0.810 nan 8.230 nan 0.000 0.463 91 I N 2.658 123.252 120.570 0.040 0.000 3.971 91 I HA 0.200 4.371 4.170 0.002 0.000 0.303 91 I C -0.183 176.049 176.117 0.193 0.000 1.233 91 I CA 0.055 61.472 61.300 0.196 0.000 1.346 91 I CB 0.246 38.411 38.000 0.274 0.000 1.273 91 I HN 0.882 nan 8.210 nan 0.000 0.448 92 Q N 0.521 120.402 119.800 0.136 0.000 2.633 92 Q HA 0.375 4.717 4.340 0.002 0.000 0.289 92 Q C -1.409 174.704 176.000 0.189 0.000 0.940 92 Q CA -0.883 55.035 55.803 0.191 0.000 0.785 92 Q CB 1.531 30.307 28.738 0.064 0.000 1.467 92 Q HN 0.168 nan 8.270 nan 0.000 0.401 93 F N -1.160 118.880 119.950 0.150 0.000 2.603 93 F HA 0.883 5.417 4.527 0.011 0.000 0.317 93 F C -0.781 174.979 175.800 -0.068 0.000 1.066 93 F CA -0.631 57.351 58.000 -0.031 0.000 0.941 93 F CB 1.909 40.854 39.000 -0.091 0.000 1.291 93 F HN 0.855 nan 8.300 nan 0.000 0.472 94 H N -0.652 118.412 119.070 -0.010 0.000 2.960 94 H HA 0.620 5.180 4.556 0.008 0.000 0.323 94 H C -2.299 172.793 175.328 -0.394 0.000 1.326 94 H CA -1.150 54.747 56.048 -0.252 0.000 1.124 94 H CB 1.776 31.431 29.762 -0.178 0.000 1.853 94 H HN 0.668 nan 8.280 nan 0.000 0.536 95 F N -0.035 119.803 119.950 -0.186 0.000 2.593 95 F HA 0.465 4.989 4.527 -0.005 0.000 0.320 95 F C 0.189 175.986 175.800 -0.005 0.000 1.060 95 F CA -0.654 57.340 58.000 -0.009 0.000 0.940 95 F CB 1.951 40.982 39.000 0.051 0.000 1.268 95 F HN 0.417 nan 8.300 nan 0.000 0.475 96 H N 0.260 119.611 119.070 0.469 0.000 2.600 96 H HA 0.378 4.939 4.556 0.009 0.000 0.357 96 H C -1.424 174.204 175.328 0.500 0.000 1.106 96 H CA -0.898 55.323 56.048 0.289 0.000 1.193 96 H CB 2.137 32.037 29.762 0.230 0.000 1.594 96 H HN 0.819 nan 8.280 nan 0.000 0.526 97 W N 1.452 122.985 121.300 0.388 0.000 3.018 97 W HA 0.684 5.335 4.660 -0.015 0.000 0.352 97 W C -0.845 175.872 176.519 0.330 0.000 1.230 97 W CA -1.321 56.226 57.345 0.338 0.000 1.162 97 W CB 0.509 30.211 29.460 0.402 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.278 108.809 108.800 0.478 0.000 2.667 98 G HA2 0.430 4.391 3.960 0.002 0.000 0.310 98 G HA3 0.430 4.391 3.960 0.002 0.000 0.310 98 G C 0.224 175.355 174.900 0.384 0.000 1.259 98 G CA -0.423 44.902 45.100 0.375 0.000 1.019 98 G HN 0.905 nan 8.290 nan 0.000 0.496 99 S N -1.440 114.440 115.700 0.300 0.000 2.496 99 S HA 0.244 4.716 4.470 0.002 0.000 0.224 99 S C 0.659 175.364 174.600 0.176 0.000 0.996 99 S CA 0.182 58.522 58.200 0.233 0.000 0.927 99 S CB -0.312 63.003 63.200 0.191 0.000 0.774 99 S HN 0.313 nan 8.310 nan 0.000 0.524 100 L N 0.852 122.171 121.223 0.159 0.000 2.393 100 L HA 0.496 4.837 4.340 0.002 0.000 0.260 100 L C -0.137 176.783 176.870 0.083 0.000 1.002 100 L CA -0.892 54.010 54.840 0.103 0.000 0.818 100 L CB 1.657 43.766 42.059 0.084 0.000 1.369 100 L HN -0.196 nan 8.230 nan 0.000 0.412 101 D N 1.511 121.942 120.400 0.052 0.000 2.263 101 D HA -0.082 4.559 4.640 0.002 0.000 0.208 101 D C 1.707 178.012 176.300 0.008 0.000 0.971 101 D CA 1.231 55.252 54.000 0.036 0.000 0.867 101 D CB 0.130 40.941 40.800 0.018 0.000 0.929 101 D HN 0.818 nan 8.370 nan 0.000 0.492 102 G N 0.020 108.815 108.800 -0.008 0.000 3.124 102 G HA2 0.017 3.979 3.960 0.002 0.000 0.212 102 G HA3 0.017 3.979 3.960 0.002 0.000 0.212 102 G C 0.403 175.246 174.900 -0.095 0.000 1.181 102 G CA -0.080 44.987 45.100 -0.055 0.000 0.803 102 G HN 0.341 nan 8.290 nan 0.000 0.529 103 Q N -3.276 116.474 119.800 -0.085 0.000 2.590 103 Q HA 0.595 4.936 4.340 0.002 0.000 0.295 103 Q C 0.128 175.985 176.000 -0.239 0.000 0.973 103 Q CA -0.470 55.193 55.803 -0.234 0.000 0.768 103 Q CB 1.412 30.052 28.738 -0.163 0.000 1.479 103 Q HN 0.435 nan 8.270 nan 0.000 0.419 104 G N 0.568 108.979 108.800 -0.648 0.000 3.006 104 G HA2 -0.185 3.776 3.960 0.002 0.000 0.195 104 G HA3 -0.185 3.776 3.960 0.002 0.000 0.195 104 G C 0.087 174.861 174.900 -0.209 0.000 1.034 104 G CA 0.075 44.973 45.100 -0.336 0.000 0.807 104 G HN 1.193 nan 8.290 nan 0.000 0.469 105 S N 0.493 116.113 115.700 -0.134 0.000 2.603 105 S HA 0.604 5.075 4.470 0.002 0.000 0.268 105 S C 0.861 175.468 174.600 0.012 0.000 1.317 105 S CA 0.633 58.907 58.200 0.125 0.000 1.012 105 S CB 2.041 65.460 63.200 0.364 0.000 0.926 105 S HN 0.370 nan 8.310 nan 0.000 0.539 106 E N 0.714 121.016 120.200 0.170 0.000 2.065 106 E HA 0.033 4.384 4.350 0.002 0.000 0.191 106 E C -0.059 176.545 176.600 0.008 0.000 0.960 106 E CA 0.472 56.924 56.400 0.087 0.000 0.824 106 E CB -0.222 29.474 29.700 -0.007 0.000 0.793 106 E HN 0.776 nan 8.360 nan 0.000 0.459 107 H N 0.679 119.861 119.070 0.188 0.000 2.690 107 H HA 0.113 4.670 4.556 0.002 0.000 0.365 107 H C 0.145 175.610 175.328 0.228 0.000 1.142 107 H CA 0.556 56.721 56.048 0.196 0.000 1.417 107 H CB 0.860 30.790 29.762 0.280 0.000 1.446 107 H HN 0.042 nan 8.280 nan 0.000 0.599 108 T N -1.132 113.533 114.554 0.186 0.000 2.916 108 T HA 0.628 4.979 4.350 0.002 0.000 0.292 108 T C -0.913 173.753 174.700 -0.056 0.000 1.055 108 T CA -1.014 61.084 62.100 -0.003 0.000 1.009 108 T CB 1.241 70.064 68.868 -0.075 0.000 1.118 108 T HN 0.277 nan 8.240 nan 0.000 0.497 109 V N 2.277 122.104 119.914 -0.145 0.000 2.407 109 V HA 0.356 4.478 4.120 0.002 0.000 0.291 109 V C -0.546 175.464 176.094 -0.140 0.000 1.018 109 V CA -0.708 61.493 62.300 -0.166 0.000 0.842 109 V CB 0.970 32.731 31.823 -0.102 0.000 0.996 109 V HN 1.120 nan 8.190 nan 0.000 0.426 110 D N 4.993 125.313 120.400 -0.133 0.000 2.686 110 D HA -0.187 4.455 4.640 0.002 0.000 0.235 110 D C 1.070 177.318 176.300 -0.086 0.000 1.160 110 D CA 0.927 54.877 54.000 -0.083 0.000 0.645 110 D CB -0.426 40.347 40.800 -0.044 0.000 1.039 110 D HN 0.858 nan 8.370 nan 0.000 0.423 111 K N -2.743 117.598 120.400 -0.099 0.000 3.495 111 K HA -0.279 4.043 4.320 0.002 0.000 0.315 111 K C 0.616 177.133 176.600 -0.138 0.000 1.301 111 K CA 1.289 57.517 56.287 -0.099 0.000 0.985 111 K CB -1.230 31.227 32.500 -0.072 0.000 1.244 111 K HN 0.565 nan 8.250 nan 0.000 0.433 112 K N 2.392 122.684 120.400 -0.181 0.000 2.368 112 K HA 0.115 4.437 4.320 0.002 0.000 0.282 112 K C -0.255 176.131 176.600 -0.356 0.000 1.035 112 K CA 0.164 56.283 56.287 -0.279 0.000 0.973 112 K CB 0.534 32.825 32.500 -0.348 0.000 0.957 112 K HN 0.006 nan 8.250 nan 0.000 0.474 113 K N 2.910 123.094 120.400 -0.360 0.000 2.110 113 K HA 0.233 4.555 4.320 0.002 0.000 0.263 113 K C -0.889 175.437 176.600 -0.457 0.000 0.975 113 K CA -0.639 55.442 56.287 -0.343 0.000 0.895 113 K CB 0.910 33.225 32.500 -0.309 0.000 1.060 113 K HN 0.373 nan 8.250 nan 0.000 0.448 114 Y N -0.486 119.698 120.300 -0.194 0.000 2.596 114 Y HA 0.277 4.827 4.550 0.001 0.000 0.326 114 Y C 1.193 177.079 175.900 -0.024 0.000 1.167 114 Y CA -0.406 57.639 58.100 -0.093 0.000 1.246 114 Y CB 1.364 39.802 38.460 -0.036 0.000 1.347 114 Y HN 0.731 nan 8.280 nan 0.000 0.515 115 A N 0.694 123.649 122.820 0.224 0.000 2.014 115 A HA 0.422 4.743 4.320 0.002 0.000 0.218 115 A C 0.728 178.463 177.584 0.252 0.000 1.163 115 A CA 1.524 53.660 52.037 0.165 0.000 0.652 115 A CB -0.469 18.611 19.000 0.134 0.000 0.808 115 A HN 0.728 nan 8.150 nan 0.000 0.449 116 A N -1.574 121.447 122.820 0.335 0.000 2.581 116 A HA 0.672 4.993 4.320 0.002 0.000 0.290 116 A C -1.068 176.792 177.584 0.459 0.000 1.119 116 A CA -0.319 51.988 52.037 0.450 0.000 0.670 116 A CB 0.786 20.113 19.000 0.544 0.000 1.280 116 A HN 0.193 nan 8.150 nan 0.000 0.425 117 E N 0.043 120.526 120.200 0.472 0.000 2.278 117 E HA 0.497 4.849 4.350 0.002 0.000 0.272 117 E C -1.954 174.752 176.600 0.177 0.000 0.890 117 E CA -0.656 55.931 56.400 0.312 0.000 0.770 117 E CB 1.721 31.568 29.700 0.246 0.000 1.212 117 E HN 0.729 nan 8.360 nan 0.000 0.415 118 L N 4.865 126.128 121.223 0.065 0.000 2.275 118 L HA 0.394 4.735 4.340 0.002 0.000 0.288 118 L C -1.439 175.356 176.870 -0.125 0.000 1.046 118 L CA -0.032 54.651 54.840 -0.260 0.000 0.805 118 L CB 0.790 42.702 42.059 -0.245 0.000 1.193 118 L HN 0.614 nan 8.230 nan 0.000 0.426 119 H N 5.632 124.534 119.070 -0.279 0.000 2.551 119 H HA 0.459 5.016 4.556 0.001 0.000 0.321 119 H C -0.971 174.239 175.328 -0.198 0.000 1.028 119 H CA -0.871 55.067 56.048 -0.183 0.000 1.215 119 H CB 1.336 30.974 29.762 -0.207 0.000 1.414 119 H HN 0.515 nan 8.280 nan 0.000 0.480 120 L N 4.764 126.030 121.223 0.071 0.000 2.264 120 L HA 0.243 4.584 4.340 0.002 0.000 0.287 120 L C -0.439 176.429 176.870 -0.003 0.000 1.039 120 L CA -0.635 54.227 54.840 0.038 0.000 0.829 120 L CB 1.047 43.163 42.059 0.096 0.000 1.211 120 L HN 0.369 nan 8.230 nan 0.000 0.427 121 V N 2.870 122.753 119.914 -0.052 0.000 2.432 121 V HA 0.347 4.469 4.120 0.002 0.000 0.275 121 V C -0.419 175.633 176.094 -0.071 0.000 1.043 121 V CA -0.573 61.755 62.300 0.047 0.000 0.925 121 V CB 0.813 32.754 31.823 0.197 0.000 0.985 121 V HN 0.627 nan 8.190 nan 0.000 0.466 122 H N 3.410 122.588 119.070 0.179 0.000 2.690 122 H HA 0.658 5.217 4.556 0.005 0.000 0.368 122 H C -0.709 174.858 175.328 0.400 0.000 1.150 122 H CA -0.718 55.462 56.048 0.219 0.000 1.174 122 H CB 1.593 31.431 29.762 0.126 0.000 1.684 122 H HN 0.785 nan 8.280 nan 0.000 0.538 123 W N 1.049 122.584 121.300 0.393 0.000 2.781 123 W HA 0.452 5.113 4.660 0.002 0.000 0.345 123 W C -0.867 175.665 176.519 0.022 0.000 1.085 123 W CA -0.888 56.611 57.345 0.257 0.000 1.198 123 W CB 1.124 30.733 29.460 0.248 0.000 1.423 123 W HN 0.451 nan 8.180 nan 0.000 0.532 124 N N 2.701 121.400 118.700 -0.002 0.000 2.420 124 N HA 0.070 4.811 4.740 0.002 0.000 0.262 124 N C 0.434 175.832 175.510 -0.185 0.000 1.144 124 N CA 0.347 53.027 53.050 -0.618 0.000 0.952 124 N CB 0.958 39.063 38.487 -0.636 0.000 1.081 124 N HN 0.523 nan 8.380 nan 0.000 0.480 128 Y N 1.858 122.213 120.300 0.092 0.000 2.457 128 Y HA 0.310 4.861 4.550 0.002 0.000 0.263 128 Y C 1.845 177.804 175.900 0.098 0.000 1.164 128 Y CA 0.785 58.928 58.100 0.071 0.000 1.274 128 Y CB 0.959 39.439 38.460 0.033 0.000 1.097 128 Y HN 0.481 nan 8.280 nan 0.000 0.523 129 G N 0.657 109.651 108.800 0.324 0.000 2.550 129 G HA2 -0.360 3.601 3.960 0.002 0.000 0.233 129 G HA3 -0.360 3.601 3.960 0.002 0.000 0.233 129 G C 0.008 174.995 174.900 0.145 0.000 1.170 129 G CA 0.752 46.005 45.100 0.254 0.000 0.693 129 G HN 0.528 nan 8.290 nan 0.000 0.512 130 D N -2.229 118.061 120.400 -0.184 0.000 2.596 130 D HA 0.589 5.231 4.640 0.002 0.000 0.262 130 D C 0.589 176.347 176.300 -0.903 0.000 1.210 130 D CA -0.382 53.214 54.000 -0.674 0.000 0.873 130 D CB 0.095 40.722 40.800 -0.288 0.000 1.408 130 D HN 0.191 nan 8.370 nan 0.000 0.441 131 F N 0.781 120.008 119.950 -1.204 0.000 2.134 131 F HA 0.106 4.638 4.527 0.007 0.000 0.299 131 F C 2.215 177.779 175.800 -0.394 0.000 1.097 131 F CA 2.236 59.698 58.000 -0.897 0.000 1.264 131 F CB -0.364 38.203 39.000 -0.723 0.000 1.001 131 F HN 0.530 nan 8.300 nan 0.000 0.479 132 G N 0.451 109.153 108.800 -0.164 0.000 2.450 132 G HA2 -0.232 3.729 3.960 0.002 0.000 0.220 132 G HA3 -0.232 3.729 3.960 0.002 0.000 0.220 132 G C 1.745 176.515 174.900 -0.216 0.000 1.130 132 G CA 0.702 45.718 45.100 -0.140 0.000 0.760 132 G HN 0.213 nan 8.290 nan 0.000 0.557 133 K N 0.761 121.029 120.400 -0.219 0.000 2.076 133 K HA 0.152 4.474 4.320 0.002 0.000 0.204 133 K C 2.904 179.316 176.600 -0.312 0.000 1.051 133 K CA 0.978 57.145 56.287 -0.200 0.000 0.949 133 K CB -0.613 31.831 32.500 -0.093 0.000 0.726 133 K HN 0.246 nan 8.250 nan 0.000 0.443 134 A N 1.790 124.428 122.820 -0.302 0.000 1.940 134 A HA -0.136 4.185 4.320 0.002 0.000 0.219 134 A C 2.313 179.666 177.584 -0.385 0.000 1.176 134 A CA 1.972 53.840 52.037 -0.281 0.000 0.631 134 A CB -0.861 18.117 19.000 -0.036 0.000 0.814 134 A HN 0.178 nan 8.150 nan 0.000 0.446 135 V N -2.523 117.103 119.914 -0.480 0.000 3.078 135 V HA -0.161 3.960 4.120 0.002 0.000 0.265 135 V C 1.516 177.457 176.094 -0.255 0.000 1.122 135 V CA 1.914 63.983 62.300 -0.384 0.000 1.141 135 V CB -0.983 30.605 31.823 -0.392 0.000 0.735 135 V HN 0.637 nan 8.190 nan 0.000 0.498 136 Q N 0.102 119.739 119.800 -0.271 0.000 2.320 136 Q HA 0.215 4.556 4.340 0.002 0.000 0.201 136 Q C -0.033 175.820 176.000 -0.245 0.000 0.910 136 Q CA 0.103 55.778 55.803 -0.214 0.000 0.946 136 Q CB 0.286 28.910 28.738 -0.190 0.000 1.062 136 Q HN 0.665 nan 8.270 nan 0.000 0.503 137 Q N 0.339 119.948 119.800 -0.319 0.000 2.342 137 Q HA 0.220 4.562 4.340 0.002 0.000 0.267 137 Q C -1.949 173.970 176.000 -0.135 0.000 1.038 137 Q CA -2.147 53.472 55.803 -0.307 0.000 0.832 137 Q CB 1.531 29.843 28.738 -0.709 0.000 1.323 137 Q HN -0.097 nan 8.270 nan 0.000 0.448 138 P HA -0.129 nan 4.420 nan 0.000 0.222 138 P C 0.125 177.450 177.300 0.042 0.000 1.147 138 P CA 1.273 64.374 63.100 0.002 0.000 0.790 138 P CB 0.346 32.060 31.700 0.022 0.000 0.780 139 D N -1.450 119.006 120.400 0.093 0.000 2.670 139 D HA 0.155 4.796 4.640 0.002 0.000 0.255 139 D C 1.533 177.997 176.300 0.274 0.000 1.286 139 D CA -0.529 53.579 54.000 0.180 0.000 0.830 139 D CB -0.868 40.057 40.800 0.210 0.000 1.065 139 D HN 0.010 nan 8.370 nan 0.000 0.486 140 G N 0.221 109.109 108.800 0.146 0.000 2.408 140 G HA2 0.107 4.069 3.960 0.002 0.000 0.215 140 G HA3 0.107 4.069 3.960 0.002 0.000 0.215 140 G C 0.654 175.700 174.900 0.244 0.000 1.156 140 G CA 0.281 45.466 45.100 0.142 0.000 0.793 140 G HN 0.283 nan 8.290 nan 0.000 0.535 141 L N -0.254 121.089 121.223 0.200 0.000 2.323 141 L HA 0.746 5.087 4.340 0.002 0.000 0.265 141 L C -0.693 176.236 176.870 0.098 0.000 1.012 141 L CA -1.113 53.861 54.840 0.223 0.000 0.820 141 L CB 2.389 44.477 42.059 0.047 0.000 1.334 141 L HN 0.063 nan 8.230 nan 0.000 0.427 142 A N 1.855 124.686 122.820 0.018 0.000 2.353 142 A HA 0.716 5.038 4.320 0.002 0.000 0.299 142 A C -1.088 176.362 177.584 -0.224 0.000 1.089 142 A CA -0.422 51.413 52.037 -0.336 0.000 0.736 142 A CB 1.535 20.057 19.000 -0.797 0.000 1.195 142 A HN 0.334 nan 8.150 nan 0.000 0.447 143 V N 3.303 122.931 119.914 -0.477 0.000 2.417 143 V HA 0.372 4.494 4.120 0.002 0.000 0.291 143 V C -0.451 175.488 176.094 -0.258 0.000 1.024 143 V CA -0.582 61.455 62.300 -0.439 0.000 0.861 143 V CB 1.417 32.600 31.823 -1.066 0.000 0.985 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 4.907 126.120 121.223 -0.017 0.000 2.281 144 L HA 0.729 5.070 4.340 0.002 0.000 0.285 144 L C 0.642 177.593 176.870 0.134 0.000 1.074 144 L CA 0.456 55.316 54.840 0.034 0.000 0.817 144 L CB 0.782 42.885 42.059 0.073 0.000 1.168 144 L HN 0.738 nan 8.230 nan 0.000 0.434 145 G N 6.427 115.326 108.800 0.166 0.000 2.368 145 G HA2 0.631 4.593 3.960 0.002 0.000 0.320 145 G HA3 0.631 4.593 3.960 0.002 0.000 0.320 145 G C -0.897 173.956 174.900 -0.078 0.000 1.158 145 G CA -0.389 44.830 45.100 0.198 0.000 0.912 145 G HN 0.564 nan 8.290 nan 0.000 0.456 146 I N 1.756 122.273 120.570 -0.089 0.000 2.466 146 I HA 0.327 4.498 4.170 0.002 0.000 0.289 146 I C -0.786 175.241 176.117 -0.149 0.000 1.026 146 I CA -0.718 60.493 61.300 -0.148 0.000 1.078 146 I CB 2.131 40.114 38.000 -0.028 0.000 1.249 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 5.857 125.786 119.950 -0.035 0.000 2.399 147 F HA 0.366 4.894 4.527 0.002 0.000 0.342 147 F C -0.029 175.714 175.800 -0.095 0.000 1.106 147 F CA -0.380 57.514 58.000 -0.175 0.000 1.196 147 F CB 0.588 39.141 39.000 -0.746 0.000 1.163 147 F HN 0.138 nan 8.300 nan 0.000 0.547 148 L N 3.497 124.866 121.223 0.243 0.000 2.313 148 L HA 0.438 4.779 4.340 0.002 0.000 0.283 148 L C -0.314 176.702 176.870 0.244 0.000 1.013 148 L CA -0.688 54.280 54.840 0.213 0.000 0.816 148 L CB 1.585 43.791 42.059 0.244 0.000 1.236 148 L HN 0.579 nan 8.230 nan 0.000 0.419 149 K N 2.055 122.576 120.400 0.201 0.000 2.259 149 K HA 0.783 5.104 4.320 0.002 0.000 0.249 149 K C -1.076 175.590 176.600 0.110 0.000 0.942 149 K CA -0.928 55.493 56.287 0.223 0.000 0.816 149 K CB 1.951 34.613 32.500 0.270 0.000 1.155 149 K HN 0.161 nan 8.250 nan 0.000 0.428 150 V N 1.944 121.904 119.914 0.076 0.000 2.555 150 V HA 0.437 4.559 4.120 0.002 0.000 0.286 150 V C 0.699 176.809 176.094 0.025 0.000 1.044 150 V CA 0.789 63.105 62.300 0.027 0.000 1.026 150 V CB 0.290 32.117 31.823 0.008 0.000 0.981 150 V HN 1.118 nan 8.190 nan 0.000 0.480 151 G N 3.539 112.346 108.800 0.012 0.000 3.074 151 G HA2 0.274 4.236 3.960 0.002 0.000 0.127 151 G HA3 0.274 4.236 3.960 0.002 0.000 0.127 151 G C -0.103 174.798 174.900 0.002 0.000 1.216 151 G CA 0.245 45.352 45.100 0.012 0.000 1.390 151 G HN 0.866 nan 8.290 nan 0.000 0.676 152 S N 0.505 116.209 115.700 0.008 0.000 2.603 152 S HA 0.679 5.151 4.470 0.002 0.000 0.268 152 S C 0.558 175.158 174.600 -0.000 0.000 1.317 152 S CA 0.489 58.691 58.200 0.003 0.000 1.012 152 S CB 1.325 64.530 63.200 0.009 0.000 0.926 152 S HN 1.805 nan 8.310 nan 0.000 0.539 153 A N 1.067 123.885 122.820 -0.004 0.000 2.386 153 A HA 0.482 4.804 4.320 0.002 0.000 0.248 153 A C 0.214 177.805 177.584 0.012 0.000 1.082 153 A CA -0.436 51.597 52.037 -0.007 0.000 0.789 153 A CB -0.051 18.944 19.000 -0.009 0.000 1.025 153 A HN 0.803 nan 8.150 nan 0.000 0.490 154 K N 2.588 123.000 120.400 0.021 0.000 2.281 154 K HA 0.454 4.776 4.320 0.002 0.000 0.272 154 K C -2.190 174.448 176.600 0.064 0.000 1.048 154 K CA -2.099 54.217 56.287 0.048 0.000 0.898 154 K CB 1.186 33.728 32.500 0.071 0.000 1.128 154 K HN 0.295 nan 8.250 nan 0.000 0.460 155 P HA -0.104 nan 4.420 nan 0.000 0.215 155 P C 0.928 178.291 177.300 0.105 0.000 1.153 155 P CA 1.103 64.242 63.100 0.064 0.000 0.853 155 P CB 0.204 31.931 31.700 0.045 0.000 0.788 156 G N -0.712 108.157 108.800 0.115 0.000 2.625 156 G HA2 -0.171 3.790 3.960 0.002 0.000 0.214 156 G HA3 -0.171 3.790 3.960 0.002 0.000 0.214 156 G C 1.261 176.357 174.900 0.327 0.000 1.132 156 G CA 0.172 45.371 45.100 0.165 0.000 0.782 156 G HN 0.245 nan 8.290 nan 0.000 0.538 157 L N -0.494 120.890 121.223 0.267 0.000 2.513 157 L HA 0.332 4.674 4.340 0.002 0.000 0.222 157 L C 2.423 179.439 176.870 0.243 0.000 1.096 157 L CA 0.858 55.882 54.840 0.307 0.000 0.857 157 L CB 0.167 42.353 42.059 0.212 0.000 1.026 157 L HN 0.162 nan 8.230 nan 0.000 0.469 158 Q N 0.250 120.162 119.800 0.186 0.000 2.124 158 Q HA -0.216 4.126 4.340 0.002 0.000 0.202 158 Q C 2.053 178.149 176.000 0.160 0.000 0.977 158 Q CA 1.812 57.690 55.803 0.126 0.000 0.850 158 Q CB -0.037 28.754 28.738 0.087 0.000 0.901 158 Q HN 0.441 nan 8.270 nan 0.000 0.429 159 K N -1.156 119.400 120.400 0.260 0.000 2.147 159 K HA -0.100 4.222 4.320 0.002 0.000 0.205 159 K C 1.893 178.686 176.600 0.323 0.000 1.049 159 K CA 1.316 57.784 56.287 0.302 0.000 0.936 159 K CB -0.046 32.696 32.500 0.404 0.000 0.722 159 K HN 0.054 nan 8.250 nan 0.000 0.446 160 V N 0.409 120.481 119.914 0.264 0.000 2.307 160 V HA -0.211 3.911 4.120 0.002 0.000 0.245 160 V C 2.143 178.173 176.094 -0.106 0.000 1.045 160 V CA 1.446 63.751 62.300 0.009 0.000 1.024 160 V CB -0.300 31.561 31.823 0.062 0.000 0.651 160 V HN 0.077 nan 8.190 nan 0.000 0.449 161 V N 0.225 120.135 119.914 -0.007 0.000 2.392 161 V HA -0.264 3.858 4.120 0.002 0.000 0.249 161 V C 2.217 178.261 176.094 -0.082 0.000 1.059 161 V CA 2.153 64.418 62.300 -0.058 0.000 1.051 161 V CB -0.658 31.146 31.823 -0.032 0.000 0.658 161 V HN 0.559 nan 8.190 nan 0.000 0.455 162 D N -0.020 120.367 120.400 -0.021 0.000 2.264 162 D HA -0.080 4.562 4.640 0.002 0.000 0.208 162 D C 1.797 178.071 176.300 -0.042 0.000 0.966 162 D CA 1.483 55.474 54.000 -0.016 0.000 0.864 162 D CB 0.102 40.922 40.800 0.033 0.000 0.933 162 D HN 0.553 nan 8.370 nan 0.000 0.499 163 V N -1.924 117.943 119.914 -0.079 0.000 3.542 163 V HA 0.175 4.296 4.120 0.002 0.000 0.296 163 V C 1.945 177.911 176.094 -0.213 0.000 1.364 163 V CA 0.065 62.299 62.300 -0.110 0.000 1.118 163 V CB -0.540 31.239 31.823 -0.073 0.000 0.972 163 V HN 0.021 nan 8.190 nan 0.000 0.430 164 L N -0.005 121.053 121.223 -0.274 0.000 2.131 164 L HA -0.074 4.267 4.340 0.002 0.000 0.210 164 L C 2.350 179.091 176.870 -0.215 0.000 1.092 164 L CA 1.657 56.291 54.840 -0.345 0.000 0.759 164 L CB -0.646 41.168 42.059 -0.407 0.000 0.903 164 L HN 0.321 nan 8.230 nan 0.000 0.435 165 D N -0.301 120.011 120.400 -0.147 0.000 2.221 165 D HA -0.157 4.484 4.640 0.002 0.000 0.204 165 D C 2.285 178.532 176.300 -0.089 0.000 0.982 165 D CA 1.685 55.625 54.000 -0.099 0.000 0.857 165 D CB 0.014 40.772 40.800 -0.070 0.000 0.934 165 D HN 0.372 nan 8.370 nan 0.000 0.475 166 S N 0.256 115.897 115.700 -0.099 0.000 2.562 166 S HA -0.027 4.445 4.470 0.002 0.000 0.221 166 S C 1.383 175.929 174.600 -0.090 0.000 0.975 166 S CA -0.218 57.934 58.200 -0.079 0.000 0.918 166 S CB -0.447 62.714 63.200 -0.066 0.000 0.772 166 S HN 0.417 nan 8.310 nan 0.000 0.531 167 I N -1.914 118.582 120.570 -0.124 0.000 3.061 167 I HA 0.543 4.715 4.170 0.002 0.000 0.341 167 I C 0.933 176.990 176.117 -0.101 0.000 1.457 167 I CA -0.783 60.448 61.300 -0.114 0.000 0.921 167 I CB 0.544 38.452 38.000 -0.153 0.000 1.845 167 I HN -0.041 nan 8.210 nan 0.000 0.535 168 K N 1.680 122.033 120.400 -0.079 0.000 2.097 168 K HA -0.016 4.306 4.320 0.002 0.000 0.206 168 K C 0.800 177.380 176.600 -0.033 0.000 1.049 168 K CA 1.813 58.063 56.287 -0.062 0.000 0.933 168 K CB 0.101 32.572 32.500 -0.047 0.000 0.717 168 K HN 0.709 nan 8.250 nan 0.000 0.442 169 T N -1.798 112.742 114.554 -0.023 0.000 2.942 169 T HA 0.256 4.608 4.350 0.002 0.000 0.289 169 T C -0.688 174.012 174.700 0.000 0.000 1.044 169 T CA -1.133 60.966 62.100 -0.001 0.000 1.023 169 T CB 1.626 70.496 68.868 0.003 0.000 1.123 169 T HN 0.090 nan 8.240 nan 0.000 0.512 170 K N 0.103 120.514 120.400 0.019 0.000 2.511 170 K HA 0.306 4.628 4.320 0.002 0.000 0.280 170 K C 1.421 178.020 176.600 -0.002 0.000 1.008 170 K CA 1.312 57.608 56.287 0.015 0.000 1.050 170 K CB -0.643 31.875 32.500 0.031 0.000 0.889 170 K HN 1.138 nan 8.250 nan 0.000 0.484 171 G N 2.900 111.692 108.800 -0.013 0.000 2.199 171 G HA2 -0.222 3.739 3.960 0.002 0.000 0.254 171 G HA3 -0.222 3.739 3.960 0.002 0.000 0.254 171 G C -0.161 174.724 174.900 -0.024 0.000 0.982 171 G CA -0.019 45.070 45.100 -0.017 0.000 0.632 171 G HN 0.550 nan 8.290 nan 0.000 0.529 172 K N 1.290 121.672 120.400 -0.029 0.000 2.270 172 K HA 0.559 4.880 4.320 0.002 0.000 0.276 172 K C 0.508 177.077 176.600 -0.053 0.000 1.023 172 K CA 0.652 56.916 56.287 -0.038 0.000 0.955 172 K CB 1.431 33.906 32.500 -0.043 0.000 0.975 172 K HN 0.761 nan 8.250 nan 0.000 0.471 173 S N -0.038 115.631 115.700 -0.052 0.000 2.595 173 S HA 0.852 5.324 4.470 0.002 0.000 0.281 173 S C -1.230 173.338 174.600 -0.054 0.000 1.117 173 S CA -0.955 57.208 58.200 -0.061 0.000 0.873 173 S CB 2.206 65.376 63.200 -0.051 0.000 1.108 173 S HN 0.595 nan 8.310 nan 0.000 0.477 174 A N 1.144 123.930 122.820 -0.057 0.000 2.549 174 A HA 0.676 4.998 4.320 0.002 0.000 0.297 174 A C -1.274 176.317 177.584 0.013 0.000 1.061 174 A CA -0.853 51.169 52.037 -0.026 0.000 0.690 174 A CB 0.899 19.878 19.000 -0.034 0.000 1.287 174 A HN 0.817 nan 8.150 nan 0.000 0.402 175 D N 0.626 121.045 120.400 0.032 0.000 2.533 175 D HA 0.203 4.845 4.640 0.002 0.000 0.236 175 D C -1.071 175.318 176.300 0.149 0.000 1.137 175 D CA 1.525 55.557 54.000 0.054 0.000 0.867 175 D CB 0.381 41.199 40.800 0.029 0.000 1.170 175 D HN 0.350 nan 8.370 nan 0.000 0.474 176 F N 2.076 121.980 119.950 -0.077 0.000 2.872 176 F HA 0.090 4.626 4.527 0.013 0.000 0.363 176 F C -0.111 175.654 175.800 -0.057 0.000 1.357 176 F CA -0.553 57.401 58.000 -0.075 0.000 1.174 176 F CB 0.479 39.400 39.000 -0.132 0.000 1.860 176 F HN 0.103 nan 8.300 nan 0.000 0.615 177 T N -1.189 113.271 114.554 -0.157 0.000 2.912 177 T HA 0.354 4.705 4.350 0.002 0.000 0.280 177 T C 0.463 175.053 174.700 -0.183 0.000 0.989 177 T CA -0.257 61.762 62.100 -0.136 0.000 0.995 177 T CB 1.268 70.097 68.868 -0.066 0.000 1.077 177 T HN 0.492 nan 8.240 nan 0.000 0.531 178 N N -1.384 117.261 118.700 -0.092 0.000 2.714 178 N HA -0.186 4.555 4.740 0.002 0.000 0.250 178 N C -0.932 174.536 175.510 -0.070 0.000 1.117 178 N CA 0.475 53.487 53.050 -0.063 0.000 0.719 178 N CB -1.708 36.739 38.487 -0.066 0.000 1.081 178 N HN 0.636 nan 8.380 nan 0.000 0.557 179 F N 1.669 121.493 119.950 -0.211 0.000 2.427 179 F HA 0.294 4.827 4.527 0.010 0.000 0.352 179 F C 0.362 176.231 175.800 0.115 0.000 1.100 179 F CA -0.845 57.085 58.000 -0.116 0.000 1.191 179 F CB 0.690 39.591 39.000 -0.166 0.000 1.128 179 F HN -0.027 nan 8.300 nan 0.000 0.533 180 D N 8.573 128.501 120.400 -0.786 0.000 2.373 180 D HA 0.282 4.923 4.640 0.002 0.000 0.227 180 D C -1.867 174.128 176.300 -0.509 0.000 1.091 180 D CA -2.554 51.198 54.000 -0.413 0.000 0.840 180 D CB 1.662 42.300 40.800 -0.269 0.000 1.060 180 D HN 0.286 nan 8.370 nan 0.000 0.502 181 P HA -0.025 nan 4.420 nan 0.000 0.237 181 P C 1.049 178.376 177.300 0.045 0.000 1.178 181 P CA 0.261 63.383 63.100 0.037 0.000 0.766 181 P CB 0.436 32.086 31.700 -0.083 0.000 0.876 182 R N -0.059 120.478 120.500 0.061 0.000 2.193 182 R HA -0.028 4.313 4.340 0.002 0.000 0.229 182 R C 2.388 178.703 176.300 0.025 0.000 1.110 182 R CA 1.322 57.474 56.100 0.088 0.000 0.988 182 R CB -0.966 29.368 30.300 0.058 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.170 108.954 108.800 -0.027 0.000 2.776 183 G HA2 -0.087 3.874 3.960 0.002 0.000 0.209 183 G HA3 -0.087 3.874 3.960 0.002 0.000 0.209 183 G C 1.102 176.041 174.900 0.064 0.000 1.145 183 G CA 0.105 45.206 45.100 0.000 0.000 0.791 183 G HN 0.181 nan 8.290 nan 0.000 0.530 184 L N -0.117 121.150 121.223 0.073 0.000 2.640 184 L HA 0.393 4.734 4.340 0.002 0.000 0.230 184 L C 0.486 177.390 176.870 0.057 0.000 1.123 184 L CA -0.210 54.683 54.840 0.088 0.000 0.900 184 L CB 0.143 42.229 42.059 0.045 0.000 1.146 184 L HN 0.047 nan 8.230 nan 0.000 0.484 185 L N 1.462 122.711 121.223 0.044 0.000 2.375 185 L HA 0.359 4.701 4.340 0.002 0.000 0.271 185 L C -1.815 175.064 176.870 0.014 0.000 1.107 185 L CA -1.866 52.989 54.840 0.024 0.000 0.806 185 L CB 0.508 42.572 42.059 0.009 0.000 1.146 185 L HN -0.145 nan 8.230 nan 0.000 0.447 186 P HA 0.022 nan 4.420 nan 0.000 0.275 186 P C 0.129 177.419 177.300 -0.018 0.000 1.266 186 P CA -0.411 62.687 63.100 -0.004 0.000 0.793 186 P CB 0.794 32.486 31.700 -0.012 0.000 1.074 187 E N -0.085 120.102 120.200 -0.022 0.000 2.107 187 E HA -0.075 4.276 4.350 0.002 0.000 0.191 187 E C 0.443 177.017 176.600 -0.043 0.000 0.982 187 E CA 0.541 56.924 56.400 -0.029 0.000 0.809 187 E CB 0.015 29.700 29.700 -0.026 0.000 0.756 187 E HN 0.373 nan 8.360 nan 0.000 0.459 188 S N -0.326 115.340 115.700 -0.057 0.000 2.525 188 S HA 0.296 4.767 4.470 0.002 0.000 0.290 188 S C 0.361 174.916 174.600 -0.074 0.000 1.152 188 S CA -0.789 57.365 58.200 -0.076 0.000 1.072 188 S CB 1.283 64.414 63.200 -0.114 0.000 1.027 188 S HN 0.320 nan 8.310 nan 0.000 0.500 189 L N 2.736 123.924 121.223 -0.057 0.000 2.791 189 L HA 0.322 4.663 4.340 0.002 0.000 0.239 189 L C -0.182 176.712 176.870 0.040 0.000 1.203 189 L CA -0.321 54.506 54.840 -0.022 0.000 1.002 189 L CB -0.173 41.872 42.059 -0.023 0.000 1.295 189 L HN 0.573 nan 8.230 nan 0.000 0.504 190 D N 1.065 121.417 120.400 -0.081 0.000 2.423 190 D HA 0.233 4.874 4.640 0.002 0.000 0.238 190 D C -0.427 175.811 176.300 -0.103 0.000 1.142 190 D CA 0.699 54.609 54.000 -0.150 0.000 0.884 190 D CB 0.738 41.238 40.800 -0.500 0.000 1.199 190 D HN 0.129 nan 8.370 nan 0.000 0.438 191 Y N -1.988 118.248 120.300 -0.106 0.000 2.638 191 Y HA 0.587 5.139 4.550 0.003 0.000 0.335 191 Y C -1.420 174.447 175.900 -0.056 0.000 1.155 191 Y CA -1.457 56.578 58.100 -0.108 0.000 1.046 191 Y CB 0.990 39.439 38.460 -0.018 0.000 1.303 191 Y HN 0.233 nan 8.280 nan 0.000 0.460 192 W N 0.782 122.326 121.300 0.407 0.000 2.578 192 W HA 0.656 5.317 4.660 0.001 0.000 0.346 192 W C -0.664 176.092 176.519 0.395 0.000 1.075 192 W CA -0.732 56.796 57.345 0.305 0.000 1.233 192 W CB 2.250 31.862 29.460 0.253 0.000 1.358 192 W HN 0.722 nan 8.180 nan 0.000 0.574 193 T N 2.078 116.978 114.554 0.577 0.000 2.923 193 T HA 0.630 4.982 4.350 0.002 0.000 0.311 193 T C -1.799 173.164 174.700 0.437 0.000 1.183 193 T CA -0.265 62.100 62.100 0.442 0.000 1.020 193 T CB 1.338 70.421 68.868 0.359 0.000 1.165 193 T HN 0.323 nan 8.240 nan 0.000 0.482 194 Y N 1.776 122.217 120.300 0.235 0.000 2.592 194 Y HA 0.776 5.327 4.550 0.002 0.000 0.334 194 Y C -3.262 172.772 175.900 0.224 0.000 1.136 194 Y CA -2.619 55.598 58.100 0.194 0.000 1.042 194 Y CB 0.678 39.237 38.460 0.165 0.000 1.325 194 Y HN 0.397 nan 8.280 nan 0.000 0.457 195 P HA 0.516 nan 4.420 nan 0.000 0.286 195 P C -0.391 176.993 177.300 0.141 0.000 1.269 195 P CA 0.417 63.556 63.100 0.066 0.000 0.787 195 P CB 1.876 33.647 31.700 0.119 0.000 0.920 196 G N 1.505 110.382 108.800 0.128 0.000 2.933 196 G HA2 0.621 4.582 3.960 0.002 0.000 0.203 196 G HA3 0.621 4.582 3.960 0.002 0.000 0.203 196 G C -1.008 174.068 174.900 0.294 0.000 1.170 196 G CA -0.286 45.008 45.100 0.324 0.000 0.880 196 G HN 0.659 nan 8.290 nan 0.000 0.573 197 S N -1.357 114.602 115.700 0.432 0.000 2.697 197 S HA 0.733 5.205 4.470 0.002 0.000 0.289 197 S C -0.510 174.324 174.600 0.389 0.000 1.149 197 S CA -0.739 57.636 58.200 0.292 0.000 0.850 197 S CB 1.134 64.452 63.200 0.198 0.000 1.151 197 S HN 0.635 nan 8.310 nan 0.000 0.491 198 L N 1.468 122.814 121.223 0.204 0.000 2.461 198 L HA 0.283 4.625 4.340 0.002 0.000 0.272 198 L C 1.630 178.630 176.870 0.216 0.000 1.197 198 L CA 0.089 55.054 54.840 0.208 0.000 0.836 198 L CB 0.599 42.699 42.059 0.068 0.000 1.105 198 L HN 1.085 nan 8.230 nan 0.000 0.477 199 T N -3.782 110.940 114.554 0.280 0.000 3.054 199 T HA 0.102 4.454 4.350 0.002 0.000 0.255 199 T C 0.474 175.286 174.700 0.187 0.000 1.035 199 T CA 0.085 62.331 62.100 0.243 0.000 0.941 199 T CB -0.124 68.901 68.868 0.262 0.000 1.026 199 T HN 0.724 nan 8.240 nan 0.000 0.533 200 T N -0.724 113.792 114.554 -0.064 0.000 2.930 200 T HA 0.661 5.013 4.350 0.002 0.000 0.290 200 T C -3.330 170.783 174.700 -0.978 0.000 1.052 200 T CA -2.490 59.216 62.100 -0.657 0.000 1.017 200 T CB 1.616 70.086 68.868 -0.665 0.000 1.137 200 T HN -0.218 nan 8.240 nan 0.000 0.511 201 P HA 0.129 nan 4.420 nan 0.000 0.265 201 P C -1.764 174.911 177.300 -1.043 0.000 1.187 201 P CA -0.931 61.099 63.100 -1.783 0.000 0.766 201 P CB 0.056 30.007 31.700 -2.915 0.000 0.820 202 P HA 0.107 nan 4.420 nan 0.000 0.253 202 P C 0.179 177.231 177.300 -0.413 0.000 1.260 202 P CA 0.185 62.896 63.100 -0.647 0.000 0.800 202 P CB -0.040 31.549 31.700 -0.184 0.000 1.162 203 L N -2.898 118.111 121.223 -0.357 0.000 4.040 203 L HA -0.208 4.134 4.340 0.002 0.000 0.410 203 L C 0.283 177.126 176.870 -0.045 0.000 1.187 203 L CA 0.045 54.788 54.840 -0.161 0.000 0.956 203 L CB -2.372 39.606 42.059 -0.135 0.000 2.022 203 L HN 0.069 nan 8.230 nan 0.000 0.897 204 L N 0.814 122.007 121.223 -0.051 0.000 2.485 204 L HA 0.014 4.355 4.340 0.002 0.000 0.275 204 L C 1.217 178.093 176.870 0.011 0.000 1.207 204 L CA 0.449 55.276 54.840 -0.022 0.000 0.855 204 L CB 0.168 42.196 42.059 -0.051 0.000 1.114 204 L HN 0.152 nan 8.230 nan 0.000 0.485 205 E N 2.477 122.690 120.200 0.020 0.000 2.028 205 E HA 0.083 4.434 4.350 0.002 0.000 0.275 205 E C 0.189 176.800 176.600 0.018 0.000 1.171 205 E CA -0.253 56.174 56.400 0.046 0.000 1.186 205 E CB 0.086 29.822 29.700 0.059 0.000 1.256 205 E HN 0.717 nan 8.360 nan 0.000 0.474 206 C N -1.137 118.159 119.300 -0.005 0.000 3.240 206 C HA 0.424 4.885 4.460 0.002 0.000 0.271 206 C C 0.370 175.333 174.990 -0.045 0.000 1.534 206 C CA -0.643 58.352 59.018 -0.038 0.000 1.796 206 C CB -0.965 26.722 27.740 -0.089 0.000 2.892 206 C HN 0.160 nan 8.230 nan 0.000 0.566 207 V N 1.894 121.771 119.914 -0.062 0.000 2.495 207 V HA 0.446 4.567 4.120 0.002 0.000 0.298 207 V C 0.092 176.055 176.094 -0.219 0.000 1.031 207 V CA 0.270 62.442 62.300 -0.214 0.000 0.871 207 V CB 1.836 33.395 31.823 -0.440 0.000 0.988 207 V HN 0.425 nan 8.190 nan 0.000 0.432 208 T N 4.631 119.031 114.554 -0.257 0.000 2.739 208 T HA 0.254 4.605 4.350 0.002 0.000 0.298 208 T C -0.460 174.010 174.700 -0.382 0.000 0.929 208 T CA 0.026 61.979 62.100 -0.246 0.000 1.014 208 T CB -0.072 68.672 68.868 -0.205 0.000 0.914 208 T HN 0.557 nan 8.240 nan 0.000 0.509 209 W N 3.703 124.791 121.300 -0.353 0.000 2.287 209 W HA 0.518 5.177 4.660 -0.002 0.000 0.313 209 W C 0.059 176.455 176.519 -0.204 0.000 1.267 209 W CA -0.770 56.373 57.345 -0.337 0.000 1.201 209 W CB 0.500 29.594 29.460 -0.610 0.000 1.196 209 W HN 0.463 nan 8.180 nan 0.000 0.536 210 I N 4.950 125.568 120.570 0.081 0.000 2.437 210 I HA 0.214 4.385 4.170 0.002 0.000 0.279 210 I C -0.785 175.404 176.117 0.120 0.000 1.028 210 I CA -0.853 60.465 61.300 0.029 0.000 1.142 210 I CB 0.790 38.643 38.000 -0.245 0.000 1.266 210 I HN -0.077 nan 8.210 nan 0.000 0.461 211 V N 7.006 127.062 119.914 0.237 0.000 2.384 211 V HA 0.388 4.510 4.120 0.002 0.000 0.287 211 V C 0.298 176.542 176.094 0.251 0.000 1.020 211 V CA -0.603 61.800 62.300 0.171 0.000 0.850 211 V CB 1.751 33.645 31.823 0.118 0.000 0.987 211 V HN 0.495 nan 8.190 nan 0.000 0.436 212 L N 4.315 125.583 121.223 0.076 0.000 2.380 212 L HA 0.322 4.664 4.340 0.002 0.000 0.273 212 L C 1.638 178.552 176.870 0.073 0.000 1.138 212 L CA -0.126 54.738 54.840 0.040 0.000 0.832 212 L CB 0.664 42.714 42.059 -0.016 0.000 1.124 212 L HN 0.704 nan 8.230 nan 0.000 0.454 213 K N 2.302 122.600 120.400 -0.171 0.000 2.097 213 K HA -0.101 4.221 4.320 0.002 0.000 0.205 213 K C 0.706 177.306 176.600 0.000 0.000 1.050 213 K CA 1.009 57.142 56.287 -0.257 0.000 0.938 213 K CB 0.246 32.246 32.500 -0.833 0.000 0.718 213 K HN 0.627 nan 8.250 nan 0.000 0.442 214 E N 1.916 122.079 120.200 -0.062 0.000 2.130 214 E HA 0.170 4.521 4.350 0.002 0.000 0.284 214 E C -2.429 174.189 176.600 0.030 0.000 1.018 214 E CA -2.759 53.630 56.400 -0.020 0.000 0.817 214 E CB 1.068 30.728 29.700 -0.066 0.000 1.078 214 E HN 0.077 nan 8.360 nan 0.000 0.396 215 P HA 0.154 nan 4.420 nan 0.000 0.274 215 P C -0.441 176.883 177.300 0.040 0.000 1.246 215 P CA -0.195 62.917 63.100 0.020 0.000 0.795 215 P CB 0.501 32.162 31.700 -0.066 0.000 1.006 216 I N -2.196 118.409 120.570 0.059 0.000 2.577 216 I HA 0.668 4.840 4.170 0.002 0.000 0.305 216 I C -0.037 176.127 176.117 0.079 0.000 0.986 216 I CA -0.882 60.458 61.300 0.067 0.000 1.189 216 I CB 1.934 39.983 38.000 0.081 0.000 1.355 216 I HN 0.235 nan 8.210 nan 0.000 0.476 217 S N 4.640 120.379 115.700 0.064 0.000 2.475 217 S HA 0.804 5.275 4.470 0.002 0.000 0.298 217 S C -0.397 174.227 174.600 0.039 0.000 1.119 217 S CA -0.450 57.784 58.200 0.057 0.000 1.085 217 S CB 1.621 64.849 63.200 0.046 0.000 1.028 217 S HN 1.012 nan 8.310 nan 0.000 0.489 218 V N 0.956 120.881 119.914 0.017 0.000 3.074 218 V HA 0.919 5.041 4.120 0.002 0.000 0.314 218 V C 0.108 176.173 176.094 -0.048 0.000 1.117 218 V CA -0.603 61.679 62.300 -0.029 0.000 1.014 218 V CB 1.242 33.012 31.823 -0.088 0.000 1.057 218 V HN 1.179 nan 8.190 nan 0.000 0.438 219 S N 0.813 116.470 115.700 -0.071 0.000 2.652 219 S HA 0.343 4.815 4.470 0.002 0.000 0.270 219 S C 1.428 175.970 174.600 -0.097 0.000 1.243 219 S CA 0.160 58.322 58.200 -0.065 0.000 0.999 219 S CB 1.200 64.368 63.200 -0.053 0.000 0.973 219 S HN 1.983 nan 8.310 nan 0.000 0.544 220 S N 0.766 116.423 115.700 -0.072 0.000 2.383 220 S HA -0.199 4.273 4.470 0.002 0.000 0.229 220 S C 1.371 175.906 174.600 -0.108 0.000 1.030 220 S CA 1.415 59.567 58.200 -0.080 0.000 1.002 220 S CB -0.947 62.224 63.200 -0.047 0.000 0.829 220 S HN 0.802 nan 8.310 nan 0.000 0.467 221 E N 1.492 121.635 120.200 -0.095 0.000 2.110 221 E HA -0.112 4.240 4.350 0.002 0.000 0.193 221 E C 2.445 178.953 176.600 -0.154 0.000 0.988 221 E CA 1.513 57.854 56.400 -0.099 0.000 0.804 221 E CB -0.316 29.341 29.700 -0.070 0.000 0.745 221 E HN 0.691 nan 8.360 nan 0.000 0.458 222 Q N -0.041 119.644 119.800 -0.191 0.000 2.020 222 Q HA -0.136 4.206 4.340 0.002 0.000 0.202 222 Q C 2.293 177.968 176.000 -0.541 0.000 0.982 222 Q CA 1.571 57.195 55.803 -0.299 0.000 0.838 222 Q CB -0.109 28.468 28.738 -0.268 0.000 0.899 222 Q HN 0.176 nan 8.270 nan 0.000 0.423 223 V N 1.106 120.683 119.914 -0.561 0.000 2.490 223 V HA -0.219 3.903 4.120 0.002 0.000 0.250 223 V C 2.166 178.010 176.094 -0.418 0.000 1.061 223 V CA 0.959 62.824 62.300 -0.726 0.000 1.064 223 V CB -0.427 31.155 31.823 -0.402 0.000 0.670 223 V HN 0.375 nan 8.190 nan 0.000 0.461 224 L N 0.186 121.265 121.223 -0.240 0.000 2.079 224 L HA -0.171 4.171 4.340 0.002 0.000 0.210 224 L C 2.506 179.306 176.870 -0.117 0.000 1.081 224 L CA 1.925 56.689 54.840 -0.126 0.000 0.752 224 L CB -1.221 40.787 42.059 -0.085 0.000 0.896 224 L HN 0.385 nan 8.230 nan 0.000 0.433 225 K N -1.216 119.089 120.400 -0.158 0.000 2.097 225 K HA -0.176 4.146 4.320 0.002 0.000 0.206 225 K C 2.073 178.637 176.600 -0.060 0.000 1.049 225 K CA 0.928 57.151 56.287 -0.106 0.000 0.933 225 K CB -0.335 32.097 32.500 -0.114 0.000 0.717 225 K HN 0.162 nan 8.250 nan 0.000 0.442 226 F N 1.729 121.412 119.950 -0.446 0.000 2.126 226 F HA -0.120 4.415 4.527 0.014 0.000 0.299 226 F C 2.150 177.688 175.800 -0.438 0.000 1.096 226 F CA 1.109 58.658 58.000 -0.751 0.000 1.255 226 F CB -0.691 37.464 39.000 -1.408 0.000 0.997 226 F HN -0.007 nan 8.300 nan 0.000 0.479 227 R N -0.058 120.437 120.500 -0.007 0.000 2.339 227 R HA -0.076 4.265 4.340 0.002 0.000 0.199 227 R C 1.522 177.888 176.300 0.110 0.000 1.018 227 R CA 0.500 56.712 56.100 0.188 0.000 1.036 227 R CB -0.196 30.196 30.300 0.154 0.000 0.899 227 R HN 0.231 nan 8.270 nan 0.000 0.473 228 K N 0.042 120.462 120.400 0.033 0.000 2.374 228 K HA 0.159 4.480 4.320 0.002 0.000 0.196 228 K C 0.286 176.885 176.600 -0.001 0.000 1.023 228 K CA -0.074 56.219 56.287 0.009 0.000 1.103 228 K CB 0.415 32.902 32.500 -0.023 0.000 0.848 228 K HN 0.026 nan 8.250 nan 0.000 0.528 229 L N 0.844 122.076 121.223 0.014 0.000 2.476 229 L HA 0.074 4.415 4.340 0.002 0.000 0.255 229 L C 0.049 176.907 176.870 -0.019 0.000 1.218 229 L CA 0.024 54.865 54.840 0.002 0.000 0.819 229 L CB 0.433 42.528 42.059 0.061 0.000 1.119 229 L HN 0.146 nan 8.230 nan 0.000 0.485 230 N N -0.709 117.972 118.700 -0.032 0.000 2.258 230 N HA 0.257 4.998 4.740 0.002 0.000 0.299 230 N C -0.118 175.390 175.510 -0.004 0.000 1.047 230 N CA -0.666 52.367 53.050 -0.029 0.000 0.814 230 N CB 1.718 40.216 38.487 0.018 0.000 1.413 230 N HN 0.346 nan 8.380 nan 0.000 0.478 231 F N 0.562 120.547 119.950 0.060 0.000 2.259 231 F HA -0.038 4.469 4.527 -0.033 0.000 0.298 231 F C 1.597 177.404 175.800 0.011 0.000 1.088 231 F CA 0.324 58.345 58.000 0.035 0.000 1.358 231 F CB -0.224 38.799 39.000 0.038 0.000 1.040 231 F HN 0.486 nan 8.300 nan 0.000 0.505 232 N N 0.667 119.486 118.700 0.199 0.000 2.445 232 N HA 0.215 4.957 4.740 0.002 0.000 0.264 232 N C 0.461 176.011 175.510 0.068 0.000 1.227 232 N CA 0.176 53.294 53.050 0.112 0.000 0.963 232 N CB 0.887 39.430 38.487 0.093 0.000 1.188 232 N HN 0.083 nan 8.380 nan 0.000 0.491 233 G N -0.589 108.237 108.800 0.044 0.000 2.562 233 G HA2 0.111 4.072 3.960 0.002 0.000 0.275 233 G HA3 0.111 4.072 3.960 0.002 0.000 0.275 233 G C -0.355 174.557 174.900 0.021 0.000 1.196 233 G CA -0.559 44.556 45.100 0.026 0.000 0.908 233 G HN 0.765 nan 8.290 nan 0.000 0.524 234 E N -0.708 119.499 120.200 0.011 0.000 2.452 234 E HA 0.310 4.662 4.350 0.002 0.000 0.261 234 E C 1.422 178.027 176.600 0.009 0.000 0.987 234 E CA 1.007 57.411 56.400 0.007 0.000 0.926 234 E CB 0.046 29.747 29.700 0.001 0.000 0.934 234 E HN 1.049 nan 8.360 nan 0.000 0.452 235 G N 3.358 112.163 108.800 0.009 0.000 2.205 235 G HA2 -0.311 3.651 3.960 0.002 0.000 0.261 235 G HA3 -0.311 3.651 3.960 0.002 0.000 0.261 235 G C 0.103 175.011 174.900 0.013 0.000 0.980 235 G CA 0.493 45.599 45.100 0.009 0.000 0.632 235 G HN 0.597 nan 8.290 nan 0.000 0.533 236 E N 1.040 121.251 120.200 0.018 0.000 2.280 236 E HA 0.477 4.829 4.350 0.002 0.000 0.264 236 E C -2.226 174.392 176.600 0.029 0.000 1.064 236 E CA -1.912 54.502 56.400 0.023 0.000 0.900 236 E CB 0.803 30.520 29.700 0.028 0.000 1.123 236 E HN 0.113 nan 8.360 nan 0.000 0.418 237 P HA -0.041 nan 4.420 nan 0.000 0.264 237 P C -0.863 176.468 177.300 0.052 0.000 1.193 237 P CA 0.263 63.386 63.100 0.038 0.000 0.763 237 P CB 0.366 32.089 31.700 0.038 0.000 0.810 238 E N 2.547 122.778 120.200 0.050 0.000 2.366 238 E HA 0.032 4.384 4.350 0.002 0.000 0.266 238 E C -0.380 176.269 176.600 0.082 0.000 1.015 238 E CA 0.030 56.466 56.400 0.059 0.000 0.906 238 E CB 0.280 30.007 29.700 0.045 0.000 0.979 238 E HN 0.253 nan 8.360 nan 0.000 0.443 239 E N 4.595 124.862 120.200 0.112 0.000 2.255 239 E HA 0.217 4.568 4.350 0.002 0.000 0.256 239 E C -0.733 175.952 176.600 0.141 0.000 0.887 239 E CA -0.630 55.870 56.400 0.167 0.000 0.782 239 E CB 1.197 31.046 29.700 0.249 0.000 1.214 239 E HN 0.586 nan 8.360 nan 0.000 0.417 240 L N 2.805 124.083 121.223 0.091 0.000 2.456 240 L HA 0.243 4.585 4.340 0.002 0.000 0.272 240 L C 1.180 177.936 176.870 -0.189 0.000 1.189 240 L CA 0.114 54.956 54.840 0.003 0.000 0.846 240 L CB 0.343 42.433 42.059 0.052 0.000 1.111 240 L HN 0.388 nan 8.230 nan 0.000 0.475 241 M N 5.761 125.132 119.600 -0.383 0.000 2.557 241 M HA 0.325 4.807 4.480 0.002 0.000 0.328 241 M C -0.801 175.321 176.300 -0.297 0.000 1.423 241 M CA -0.295 54.452 55.300 -0.922 0.000 1.418 241 M CB -0.115 32.167 32.600 -0.530 0.000 1.381 241 M HN 0.474 nan 8.290 nan 0.000 0.467 242 V N 0.940 120.679 119.914 -0.292 0.000 3.114 242 V HA 0.561 4.683 4.120 0.002 0.000 0.308 242 V C -0.417 175.659 176.094 -0.031 0.000 1.168 242 V CA -0.985 61.292 62.300 -0.038 0.000 1.015 242 V CB 1.959 33.883 31.823 0.167 0.000 1.050 242 V HN 0.744 nan 8.190 nan 0.000 0.433 243 D N 2.183 122.596 120.400 0.022 0.000 2.699 243 D HA -0.150 4.491 4.640 0.002 0.000 0.239 243 D C 0.191 176.310 176.300 -0.303 0.000 1.136 243 D CA 1.367 55.438 54.000 0.119 0.000 0.668 243 D CB -0.891 39.975 40.800 0.111 0.000 1.060 243 D HN 1.064 nan 8.370 nan 0.000 0.429 244 N N 0.461 118.900 118.700 -0.435 0.000 3.052 244 N HA 0.083 4.824 4.740 0.002 0.000 0.302 244 N C -0.108 175.064 175.510 -0.563 0.000 1.332 244 N CA -0.561 51.818 53.050 -1.118 0.000 1.129 244 N CB -0.427 37.608 38.487 -0.754 0.000 1.436 244 N HN 0.424 nan 8.380 nan 0.000 0.536 245 W N -0.504 120.636 121.300 -0.267 0.000 2.761 245 W HA 0.542 5.203 4.660 0.001 0.000 0.340 245 W C -0.521 176.128 176.519 0.217 0.000 1.072 245 W CA -1.072 56.323 57.345 0.083 0.000 1.215 245 W CB 0.784 30.278 29.460 0.057 0.000 1.420 245 W HN -0.112 nan 8.180 nan 0.000 0.519 246 R N 3.147 123.882 120.500 0.391 0.000 2.368 246 R HA 0.435 4.776 4.340 0.002 0.000 0.302 246 R C -2.251 174.181 176.300 0.221 0.000 1.002 246 R CA -1.482 54.714 56.100 0.160 0.000 0.929 246 R CB 1.251 31.648 30.300 0.161 0.000 1.073 246 R HN 0.107 nan 8.270 nan 0.000 0.464 247 P HA 0.052 nan 4.420 nan 0.000 0.272 247 P C -1.075 176.261 177.300 0.060 0.000 1.230 247 P CA -0.233 62.978 63.100 0.185 0.000 0.788 247 P CB 0.659 32.396 31.700 0.062 0.000 0.949 248 A N 2.310 125.156 122.820 0.043 0.000 2.540 248 A HA 0.105 4.427 4.320 0.002 0.000 0.239 248 A C 0.253 177.811 177.584 -0.043 0.000 1.061 248 A CA 0.309 52.325 52.037 -0.036 0.000 0.758 248 A CB -0.446 18.527 19.000 -0.044 0.000 0.991 248 A HN 0.413 nan 8.150 nan 0.000 0.502 249 Q N 1.098 120.861 119.800 -0.061 0.000 2.248 249 Q HA 0.485 4.826 4.340 0.002 0.000 0.263 249 Q C -2.539 173.431 176.000 -0.050 0.000 1.007 249 Q CA -2.134 53.643 55.803 -0.044 0.000 0.877 249 Q CB 0.429 29.155 28.738 -0.021 0.000 1.315 249 Q HN 0.483 nan 8.270 nan 0.000 0.454 250 P HA -0.012 nan 4.420 nan 0.000 0.265 250 P C 0.519 177.798 177.300 -0.035 0.000 1.193 250 P CA -0.157 62.922 63.100 -0.036 0.000 0.765 250 P CB 0.516 32.202 31.700 -0.024 0.000 0.823 251 L N 3.659 124.852 121.223 -0.050 0.000 2.156 251 L HA -0.075 4.267 4.340 0.002 0.000 0.208 251 L C 1.108 177.972 176.870 -0.010 0.000 1.095 251 L CA 1.547 56.355 54.840 -0.053 0.000 0.770 251 L CB -0.933 41.077 42.059 -0.081 0.000 0.914 251 L HN 0.432 nan 8.230 nan 0.000 0.439 252 K N -1.033 119.363 120.400 -0.006 0.000 1.987 252 K HA -0.365 3.956 4.320 0.002 0.000 0.206 252 K C 0.685 177.295 176.600 0.017 0.000 1.587 252 K CA 1.575 57.867 56.287 0.008 0.000 0.589 252 K CB -1.270 31.242 32.500 0.019 0.000 0.682 252 K HN 0.314 nan 8.250 nan 0.000 0.876 253 N N 2.618 121.335 118.700 0.029 0.000 2.906 253 N HA -0.011 4.731 4.740 0.002 0.000 0.282 253 N C -0.872 174.667 175.510 0.048 0.000 1.293 253 N CA 0.497 53.567 53.050 0.034 0.000 1.059 253 N CB -0.185 38.322 38.487 0.034 0.000 1.388 253 N HN 0.167 nan 8.380 nan 0.000 0.533 254 R N 0.299 120.827 120.500 0.048 0.000 2.807 254 R HA 0.288 4.629 4.340 0.002 0.000 0.276 254 R C -0.951 175.382 176.300 0.055 0.000 0.979 254 R CA -0.733 55.411 56.100 0.074 0.000 0.928 254 R CB 1.817 32.184 30.300 0.113 0.000 1.191 254 R HN 0.145 nan 8.270 nan 0.000 0.471 255 Q N 1.698 121.545 119.800 0.079 0.000 2.337 255 Q HA 0.441 4.783 4.340 0.002 0.000 0.266 255 Q C -1.219 174.844 176.000 0.104 0.000 1.023 255 Q CA -0.464 55.379 55.803 0.066 0.000 0.829 255 Q CB 1.576 30.349 28.738 0.058 0.000 1.306 255 Q HN 0.494 nan 8.270 nan 0.000 0.449 256 I N 3.492 124.106 120.570 0.074 0.000 2.365 256 I HA 0.308 4.480 4.170 0.002 0.000 0.291 256 I C -0.060 176.148 176.117 0.152 0.000 1.004 256 I CA -0.357 61.022 61.300 0.131 0.000 1.311 256 I CB 1.032 39.050 38.000 0.031 0.000 1.401 256 I HN 0.387 nan 8.210 nan 0.000 0.491 257 K N 5.063 125.585 120.400 0.203 0.000 2.156 257 K HA 0.817 5.139 4.320 0.002 0.000 0.254 257 K C -0.787 175.916 176.600 0.171 0.000 0.950 257 K CA -0.813 55.556 56.287 0.136 0.000 0.849 257 K CB 2.201 34.749 32.500 0.080 0.000 1.100 257 K HN 0.648 nan 8.250 nan 0.000 0.434 258 A N 0.640 123.472 122.820 0.019 0.000 2.350 258 A HA 0.304 4.625 4.320 0.002 0.000 0.324 258 A C 0.597 177.991 177.584 -0.316 0.000 1.118 258 A CA -0.632 51.283 52.037 -0.204 0.000 0.783 258 A CB 1.106 19.845 19.000 -0.435 0.000 1.236 258 A HN 0.759 nan 8.150 nan 0.000 0.457 259 S N 0.551 115.978 115.700 -0.454 0.000 2.593 259 S HA 0.336 4.807 4.470 0.002 0.000 0.217 259 S C 0.062 174.687 174.600 0.042 0.000 0.966 259 S CA 0.213 58.172 58.200 -0.401 0.000 0.914 259 S CB -0.764 61.840 63.200 -0.993 0.000 0.776 259 S HN 1.219 nan 8.310 nan 0.000 0.523 260 F N -0.156 119.804 119.950 0.017 0.000 2.599 260 F HA 0.846 5.374 4.527 0.002 0.000 0.311 260 F C -0.736 174.970 175.800 -0.156 0.000 1.076 260 F CA -1.491 56.495 58.000 -0.023 0.000 0.937 260 F CB 1.262 40.158 39.000 -0.174 0.000 1.282 260 F HN -0.010 nan 8.300 nan 0.000 0.460 261 K N 0.000 120.185 120.400 -0.358 0.000 2.780 261 K HA 0.000 4.321 4.320 0.002 0.000 0.191 261 K CA 0.000 55.956 56.287 -0.552 0.000 0.838 261 K CB 0.000 31.912 32.500 -0.980 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543