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 1uz6_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSNGI TYLYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGVYYcAQ NLEVPWTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATXXXX DATA SEQUENCE XXPIVKSFNR N 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.813 40.800 0.021 0.000 0.688 2 I N 0.988 121.560 120.570 0.004 0.000 2.416 2 I HA 0.237 4.427 4.170 0.034 0.000 0.288 2 I C 0.017 176.150 176.117 0.027 0.000 1.051 2 I CA -0.551 60.756 61.300 0.011 0.000 1.375 2 I CB 0.879 38.877 38.000 -0.002 0.000 1.407 2 I HN -0.002 nan 8.210 nan 0.000 0.516 3 V N 7.472 127.409 119.914 0.038 0.000 2.407 3 V HA 0.326 4.466 4.120 0.034 0.000 0.278 3 V C 0.302 176.435 176.094 0.064 0.000 1.037 3 V CA -0.553 61.778 62.300 0.052 0.000 0.900 3 V CB 1.289 33.141 31.823 0.047 0.000 0.983 3 V HN 0.559 nan 8.190 nan 0.000 0.459 4 M N 4.014 123.661 119.600 0.078 0.000 2.149 4 M HA 0.428 4.928 4.480 0.034 0.000 0.342 4 M C -0.209 176.151 176.300 0.101 0.000 1.068 4 M CA -0.128 55.227 55.300 0.091 0.000 0.991 4 M CB 1.181 33.831 32.600 0.083 0.000 1.596 4 M HN 0.571 nan 8.290 nan 0.000 0.439 5 T N 4.512 119.126 114.554 0.101 0.000 2.779 5 T HA 0.673 5.044 4.350 0.034 0.000 0.280 5 T C -0.153 174.614 174.700 0.112 0.000 0.987 5 T CA -0.779 61.377 62.100 0.093 0.000 0.966 5 T CB 1.685 70.597 68.868 0.073 0.000 0.933 5 T HN 0.671 nan 8.240 nan 0.000 0.442 6 Q N 1.259 121.123 119.800 0.107 0.000 2.462 6 Q HA 0.797 5.158 4.340 0.034 0.000 0.285 6 Q C -1.178 174.865 176.000 0.073 0.000 1.035 6 Q CA -1.453 54.422 55.803 0.119 0.000 0.799 6 Q CB 1.798 30.639 28.738 0.170 0.000 1.452 6 Q HN 0.638 nan 8.270 nan 0.000 0.404 7 A N 0.700 123.563 122.820 0.072 0.000 2.366 7 A HA 0.544 4.885 4.320 0.034 0.000 0.249 7 A C 0.997 178.555 177.584 -0.045 0.000 1.084 7 A CA 0.265 52.325 52.037 0.038 0.000 0.794 7 A CB 0.300 19.343 19.000 0.072 0.000 1.034 7 A HN 1.006 nan 8.150 nan 0.000 0.491 8 A N 0.767 123.503 122.820 -0.141 0.000 1.969 8 A HA 0.360 4.700 4.320 0.034 0.000 0.218 8 A C 0.254 177.361 177.584 -0.795 0.000 1.169 8 A CA 0.995 52.733 52.037 -0.499 0.000 0.635 8 A CB -0.310 18.305 19.000 -0.640 0.000 0.810 8 A HN 0.713 nan 8.150 nan 0.000 0.445 9 F N -1.469 118.510 119.950 0.048 0.000 2.601 9 F HA 0.460 5.005 4.527 0.030 0.000 0.309 9 F C 0.575 176.407 175.800 0.052 0.000 1.089 9 F CA -0.611 57.420 58.000 0.052 0.000 0.940 9 F CB 1.475 40.500 39.000 0.041 0.000 1.273 9 F HN 0.025 nan 8.300 nan 0.000 0.450 10 S N 1.087 116.931 115.700 0.239 0.000 2.624 10 S HA 0.364 4.854 4.470 0.034 0.000 0.263 10 S C -0.187 174.498 174.600 0.142 0.000 1.287 10 S CA -0.932 57.356 58.200 0.147 0.000 0.990 10 S CB 0.499 63.755 63.200 0.093 0.000 0.950 10 S HN 0.620 nan 8.310 nan 0.000 0.561 11 N N 1.816 120.569 118.700 0.088 0.000 2.482 11 N HA 0.248 5.009 4.740 0.034 0.000 0.260 11 N C -2.646 172.904 175.510 0.068 0.000 1.236 11 N CA -0.988 52.103 53.050 0.067 0.000 0.938 11 N CB -0.017 38.497 38.487 0.045 0.000 1.128 11 N HN 0.461 nan 8.380 nan 0.000 0.448 12 P HA -0.038 nan 4.420 nan 0.000 0.264 12 P C -0.730 176.603 177.300 0.055 0.000 1.179 12 P CA 0.315 63.467 63.100 0.087 0.000 0.763 12 P CB 0.549 32.313 31.700 0.106 0.000 0.806 13 V N 3.537 123.478 119.914 0.045 0.000 2.482 13 V HA 0.202 4.342 4.120 0.034 0.000 0.295 13 V C 0.194 176.284 176.094 -0.007 0.000 1.026 13 V CA -0.508 61.797 62.300 0.009 0.000 0.856 13 V CB 1.785 33.604 31.823 -0.007 0.000 1.001 13 V HN 0.471 nan 8.190 nan 0.000 0.424 14 T N 5.945 120.488 114.554 -0.018 0.000 2.930 14 T HA 0.365 4.735 4.350 0.034 0.000 0.306 14 T C 0.282 174.955 174.700 -0.044 0.000 1.045 14 T CA -0.124 61.955 62.100 -0.035 0.000 1.134 14 T CB 0.337 69.188 68.868 -0.030 0.000 0.961 14 T HN 0.367 nan 8.240 nan 0.000 0.545 15 L N 2.276 123.467 121.223 -0.054 0.000 2.485 15 L HA 0.342 4.702 4.340 0.034 0.000 0.275 15 L C 1.700 178.540 176.870 -0.049 0.000 1.207 15 L CA 0.390 55.198 54.840 -0.052 0.000 0.855 15 L CB -0.061 41.966 42.059 -0.055 0.000 1.114 15 L HN 1.050 nan 8.230 nan 0.000 0.485 16 G N 1.699 110.467 108.800 -0.053 0.000 2.184 16 G HA2 -0.261 3.719 3.960 0.034 0.000 0.264 16 G HA3 -0.261 3.719 3.960 0.034 0.000 0.264 16 G C 0.371 175.237 174.900 -0.057 0.000 0.975 16 G CA 0.333 45.401 45.100 -0.053 0.000 0.642 16 G HN 0.588 nan 8.290 nan 0.000 0.536 17 T N 0.671 115.189 114.554 -0.059 0.000 2.945 17 T HA 0.615 4.985 4.350 0.034 0.000 0.286 17 T C 0.477 175.128 174.700 -0.081 0.000 1.025 17 T CA 0.311 62.375 62.100 -0.060 0.000 1.039 17 T CB 1.311 70.151 68.868 -0.046 0.000 1.068 17 T HN 0.248 nan 8.240 nan 0.000 0.497 18 S N 1.803 117.453 115.700 -0.084 0.000 2.545 18 S HA 0.585 5.075 4.470 0.034 0.000 0.275 18 S C 0.104 174.639 174.600 -0.109 0.000 1.299 18 S CA -0.819 57.314 58.200 -0.111 0.000 1.048 18 S CB 0.915 64.054 63.200 -0.103 0.000 0.938 18 S HN 0.844 nan 8.310 nan 0.000 0.496 19 A N 2.697 125.428 122.820 -0.148 0.000 2.295 19 A HA 0.730 5.070 4.320 0.034 0.000 0.318 19 A C 0.006 177.492 177.584 -0.163 0.000 1.134 19 A CA -0.589 51.361 52.037 -0.145 0.000 0.827 19 A CB 0.745 19.637 19.000 -0.179 0.000 1.136 19 A HN 0.628 nan 8.150 nan 0.000 0.493 20 S N 0.718 116.342 115.700 -0.126 0.000 2.647 20 S HA 0.555 5.046 4.470 0.034 0.000 0.300 20 S C -0.854 173.689 174.600 -0.095 0.000 1.129 20 S CA -0.210 57.919 58.200 -0.119 0.000 1.029 20 S CB 0.592 63.752 63.200 -0.068 0.000 1.007 20 S HN 0.516 nan 8.310 nan 0.000 0.484 21 I N 3.348 123.835 120.570 -0.138 0.000 2.382 21 I HA 0.339 4.530 4.170 0.034 0.000 0.286 21 I C 0.432 176.604 176.117 0.091 0.000 1.002 21 I CA -0.402 60.876 61.300 -0.038 0.000 1.135 21 I CB 1.810 39.760 38.000 -0.084 0.000 1.288 21 I HN 0.603 nan 8.210 nan 0.000 0.448 22 S N 5.382 121.186 115.700 0.174 0.000 2.646 22 S HA 0.658 5.149 4.470 0.034 0.000 0.276 22 S C -0.545 174.279 174.600 0.373 0.000 1.222 22 S CA -0.549 57.801 58.200 0.250 0.000 1.014 22 S CB 1.937 65.225 63.200 0.147 0.000 0.991 22 S HN 0.769 nan 8.310 nan 0.000 0.533 23 c N 1.910 120.755 118.600 0.408 0.000 2.880 23 c HA 0.807 5.397 4.570 0.034 0.000 0.320 23 c C -0.979 173.285 174.090 0.290 0.000 1.176 23 c CA -0.512 56.029 56.329 0.353 0.000 1.390 23 c CB 1.301 44.011 42.510 0.332 0.000 1.846 23 c HN 1.182 nan 8.230 nan 0.000 0.478 24 R N 2.574 123.191 120.500 0.196 0.000 2.575 24 R HA 0.675 5.036 4.340 0.034 0.000 0.293 24 R C -1.051 175.327 176.300 0.130 0.000 0.983 24 R CA 0.015 56.173 56.100 0.097 0.000 0.887 24 R CB 2.035 32.363 30.300 0.047 0.000 1.184 24 R HN 0.822 nan 8.270 nan 0.000 0.445 25 S N 0.703 116.474 115.700 0.118 0.000 2.509 25 S HA 0.177 4.667 4.470 0.034 0.000 0.297 25 S C 0.914 175.552 174.600 0.064 0.000 1.118 25 S CA -0.410 57.876 58.200 0.143 0.000 1.074 25 S CB 1.414 64.774 63.200 0.267 0.000 1.038 25 S HN 0.722 nan 8.310 nan 0.000 0.498 26 S N 2.500 118.234 115.700 0.056 0.000 2.515 26 S HA -0.010 4.481 4.470 0.034 0.000 0.231 26 S C 1.095 175.711 174.600 0.026 0.000 0.987 26 S CA 1.000 59.221 58.200 0.033 0.000 0.936 26 S CB -0.239 62.980 63.200 0.031 0.000 0.766 26 S HN 0.962 nan 8.310 nan 0.000 0.528 27 S N 0.519 116.256 115.700 0.061 0.000 2.700 27 S HA 0.100 4.591 4.470 0.034 0.000 0.272 27 S C 0.868 175.493 174.600 0.041 0.000 1.052 27 S CA 0.039 58.263 58.200 0.040 0.000 1.317 27 S CB -0.788 62.429 63.200 0.028 0.000 1.212 27 S HN 0.548 nan 8.310 nan 0.000 0.675 28 N N 2.249 120.987 118.700 0.062 0.000 2.383 28 N HA 0.268 5.028 4.740 0.034 0.000 0.192 28 N C 1.389 176.913 175.510 0.023 0.000 1.141 28 N CA 0.933 54.014 53.050 0.052 0.000 0.851 28 N CB -0.376 38.162 38.487 0.085 0.000 0.976 28 N HN 0.815 nan 8.380 nan 0.000 0.465 29 G N -0.032 108.777 108.800 0.015 0.000 2.205 29 G HA2 -0.273 3.707 3.960 0.034 0.000 0.261 29 G HA3 -0.273 3.707 3.960 0.034 0.000 0.261 29 G C -0.105 174.761 174.900 -0.057 0.000 0.980 29 G CA 0.321 45.413 45.100 -0.013 0.000 0.632 29 G HN 0.412 nan 8.290 nan 0.000 0.533 30 I N 1.650 122.163 120.570 -0.096 0.000 2.396 30 I HA 0.368 4.558 4.170 0.034 0.000 0.292 30 I C 0.257 176.172 176.117 -0.338 0.000 0.999 30 I CA -0.337 60.794 61.300 -0.281 0.000 1.310 30 I CB 1.654 39.372 38.000 -0.470 0.000 1.404 30 I HN -0.023 nan 8.210 nan 0.000 0.496 31 T N 5.826 120.170 114.554 -0.349 0.000 2.753 31 T HA 0.267 4.637 4.350 0.034 0.000 0.297 31 T C -0.227 174.204 174.700 -0.447 0.000 0.981 31 T CA -0.141 61.807 62.100 -0.252 0.000 0.956 31 T CB -0.045 68.751 68.868 -0.121 0.000 0.936 31 T HN 0.207 nan 8.240 nan 0.000 0.463 32 Y N 3.627 123.804 120.300 -0.206 0.000 2.851 32 Y HA 0.364 4.933 4.550 0.032 0.000 0.369 32 Y C 0.119 175.759 175.900 -0.433 0.000 1.226 32 Y CA -0.714 57.215 58.100 -0.285 0.000 1.949 32 Y CB -0.293 38.083 38.460 -0.140 0.000 2.059 32 Y HN 0.419 nan 8.280 nan 0.000 0.420 33 L N 1.203 122.064 121.223 -0.603 0.000 2.317 33 L HA 0.586 4.946 4.340 0.034 0.000 0.281 33 L C -1.508 174.879 176.870 -0.805 0.000 1.024 33 L CA -0.960 53.494 54.840 -0.644 0.000 0.810 33 L CB 0.740 42.308 42.059 -0.819 0.000 1.240 33 L HN 0.132 nan 8.230 nan 0.000 0.427 34 Y N 2.224 122.377 120.300 -0.246 0.000 2.512 34 Y HA 0.561 5.131 4.550 0.033 0.000 0.348 34 Y C -1.272 174.472 175.900 -0.259 0.000 0.990 34 Y CA -0.530 57.520 58.100 -0.084 0.000 1.033 34 Y CB 1.583 40.146 38.460 0.171 0.000 1.259 34 Y HN 0.530 nan 8.280 nan 0.000 0.461 35 W N 1.863 123.232 121.300 0.114 0.000 2.656 35 W HA 0.643 5.318 4.660 0.025 0.000 0.327 35 W C -1.482 175.036 176.519 -0.001 0.000 1.041 35 W CA -0.782 56.658 57.345 0.159 0.000 1.229 35 W CB 1.179 30.733 29.460 0.156 0.000 1.397 35 W HN 0.345 nan 8.180 nan 0.000 0.479 36 Y N 2.687 123.290 120.300 0.505 0.000 2.485 36 Y HA 0.611 5.181 4.550 0.034 0.000 0.345 36 Y C -0.254 175.804 175.900 0.264 0.000 0.998 36 Y CA -1.242 57.057 58.100 0.332 0.000 1.059 36 Y CB 1.791 40.428 38.460 0.295 0.000 1.234 36 Y HN 0.153 nan 8.280 nan 0.000 0.461 37 L N 3.159 124.504 121.223 0.203 0.000 2.341 37 L HA 0.509 4.869 4.340 0.034 0.000 0.278 37 L C -1.132 175.745 176.870 0.012 0.000 1.005 37 L CA -0.691 54.078 54.840 -0.118 0.000 0.818 37 L CB 1.848 43.719 42.059 -0.313 0.000 1.259 37 L HN 0.740 nan 8.230 nan 0.000 0.418 38 Q N 5.084 124.890 119.800 0.010 0.000 2.381 38 Q HA 0.323 4.684 4.340 0.034 0.000 0.263 38 Q C -1.077 174.917 176.000 -0.009 0.000 1.030 38 Q CA -0.649 55.184 55.803 0.051 0.000 0.772 38 Q CB 1.275 30.121 28.738 0.179 0.000 1.232 38 Q HN 0.528 nan 8.270 nan 0.000 0.476 39 K N 3.764 124.153 120.400 -0.018 0.000 2.168 39 K HA 0.313 4.654 4.320 0.034 0.000 0.258 39 K C -2.374 174.235 176.600 0.015 0.000 1.010 39 K CA -1.774 54.508 56.287 -0.008 0.000 0.929 39 K CB 0.319 32.817 32.500 -0.003 0.000 0.998 39 K HN 0.450 nan 8.250 nan 0.000 0.479 40 P HA -0.073 nan 4.420 nan 0.000 0.261 40 P C 0.347 177.665 177.300 0.029 0.000 1.183 40 P CA 0.843 63.966 63.100 0.038 0.000 0.761 40 P CB 0.254 31.982 31.700 0.047 0.000 0.785 41 G N 1.681 110.498 108.800 0.028 0.000 2.179 41 G HA2 -0.269 3.711 3.960 0.034 0.000 0.257 41 G HA3 -0.269 3.711 3.960 0.034 0.000 0.257 41 G C -0.065 174.838 174.900 0.004 0.000 1.010 41 G CA -0.037 45.074 45.100 0.017 0.000 0.736 41 G HN 0.589 nan 8.290 nan 0.000 0.513 42 Q N -0.773 119.028 119.800 0.001 0.000 2.495 42 Q HA 0.647 5.008 4.340 0.034 0.000 0.287 42 Q C 0.307 176.294 176.000 -0.021 0.000 1.078 42 Q CA -0.245 55.552 55.803 -0.009 0.000 0.793 42 Q CB 1.848 30.584 28.738 -0.004 0.000 1.459 42 Q HN 0.602 nan 8.270 nan 0.000 0.422 43 S N 0.403 116.082 115.700 -0.035 0.000 2.603 43 S HA 0.493 4.984 4.470 0.034 0.000 0.268 43 S C -2.398 172.174 174.600 -0.046 0.000 1.317 43 S CA -1.059 57.104 58.200 -0.061 0.000 1.012 43 S CB 0.363 63.519 63.200 -0.074 0.000 0.926 43 S HN 0.256 nan 8.310 nan 0.000 0.539 44 P HA 0.149 nan 4.420 nan 0.000 0.267 44 P C -0.916 176.430 177.300 0.076 0.000 1.200 44 P CA -0.006 63.082 63.100 -0.020 0.000 0.772 44 P CB 0.150 31.725 31.700 -0.208 0.000 0.855 45 Q N 1.724 121.629 119.800 0.175 0.000 2.347 45 Q HA 0.543 4.904 4.340 0.034 0.000 0.271 45 Q C -1.162 174.968 176.000 0.216 0.000 1.064 45 Q CA -1.288 54.612 55.803 0.163 0.000 0.800 45 Q CB 1.312 30.080 28.738 0.050 0.000 1.304 45 Q HN 0.157 nan 8.270 nan 0.000 0.438 46 L N 3.421 124.712 121.223 0.113 0.000 2.455 46 L HA 0.097 4.457 4.340 0.034 0.000 0.272 46 L C -0.319 176.496 176.870 -0.092 0.000 1.174 46 L CA 0.485 55.203 54.840 -0.204 0.000 0.869 46 L CB 0.378 42.339 42.059 -0.164 0.000 1.130 46 L HN 0.975 nan 8.230 nan 0.000 0.474 47 L N 4.868 126.038 121.223 -0.089 0.000 2.347 47 L HA 0.344 4.704 4.340 0.034 0.000 0.196 47 L C 0.156 177.050 176.870 0.041 0.000 1.072 47 L CA 0.208 55.010 54.840 -0.065 0.000 0.817 47 L CB 0.125 42.129 42.059 -0.092 0.000 1.029 47 L HN 0.464 nan 8.230 nan 0.000 0.478 48 I N -0.760 119.889 120.570 0.131 0.000 2.686 48 I HA 0.257 4.447 4.170 0.034 0.000 0.295 48 I C -1.512 174.734 176.117 0.217 0.000 1.114 48 I CA -0.852 60.539 61.300 0.151 0.000 1.038 48 I CB 2.426 40.536 38.000 0.182 0.000 1.238 48 I HN -0.037 nan 8.210 nan 0.000 0.420 49 Y N 2.232 122.538 120.300 0.010 0.000 2.477 49 Y HA 0.534 5.104 4.550 0.033 0.000 0.347 49 Y C -0.103 175.634 175.900 -0.272 0.000 0.981 49 Y CA -1.435 56.618 58.100 -0.079 0.000 1.033 49 Y CB 1.218 39.815 38.460 0.228 0.000 1.245 49 Y HN 0.680 nan 8.280 nan 0.000 0.455 50 Q N 3.882 123.342 119.800 -0.567 0.000 2.453 50 Q HA -0.346 4.015 4.340 0.034 0.000 0.294 50 Q C 0.530 176.292 176.000 -0.396 0.000 1.295 50 Q CA 0.954 56.431 55.803 -0.544 0.000 0.853 50 Q CB -1.076 27.428 28.738 -0.389 0.000 1.193 50 Q HN 1.071 nan 8.270 nan 0.000 0.461 51 M N -2.823 116.583 119.600 -0.323 0.000 2.839 51 M HA -0.324 4.176 4.480 0.034 0.000 0.159 51 M C 0.366 176.587 176.300 -0.132 0.000 0.680 51 M CA 2.763 57.959 55.300 -0.172 0.000 0.608 51 M CB -1.533 30.973 32.600 -0.156 0.000 2.220 51 M HN 0.242 nan 8.290 nan 0.000 0.264 52 S N 0.269 115.850 115.700 -0.198 0.000 2.559 52 S HA 0.356 4.846 4.470 0.034 0.000 0.226 52 S C -0.027 174.433 174.600 -0.233 0.000 1.000 52 S CA -0.356 57.743 58.200 -0.168 0.000 0.948 52 S CB 0.055 63.172 63.200 -0.139 0.000 0.870 52 S HN 0.603 nan 8.310 nan 0.000 0.497 53 N N 2.216 120.671 118.700 -0.409 0.000 2.408 53 N HA 0.315 5.075 4.740 0.034 0.000 0.280 53 N C -1.139 174.105 175.510 -0.443 0.000 1.002 53 N CA -0.412 52.286 53.050 -0.588 0.000 0.907 53 N CB 1.349 39.062 38.487 -1.291 0.000 1.161 53 N HN 0.104 nan 8.380 nan 0.000 0.488 54 L N 1.756 122.871 121.223 -0.180 0.000 2.349 54 L HA 0.319 4.680 4.340 0.034 0.000 0.275 54 L C 1.131 178.072 176.870 0.117 0.000 1.115 54 L CA -0.274 54.556 54.840 -0.016 0.000 0.820 54 L CB 0.651 42.722 42.059 0.020 0.000 1.135 54 L HN 0.515 nan 8.230 nan 0.000 0.445 55 A N 3.168 126.101 122.820 0.189 0.000 2.406 55 A HA 0.170 4.510 4.320 0.034 0.000 0.243 55 A C 0.680 178.331 177.584 0.112 0.000 1.082 55 A CA -0.095 52.069 52.037 0.212 0.000 0.786 55 A CB 0.187 19.262 19.000 0.125 0.000 1.029 55 A HN 0.758 nan 8.150 nan 0.000 0.495 56 S N 0.027 115.783 115.700 0.094 0.000 2.546 56 S HA 0.384 4.875 4.470 0.034 0.000 0.290 56 S C 1.412 176.036 174.600 0.040 0.000 1.290 56 S CA 1.032 59.269 58.200 0.061 0.000 1.069 56 S CB -0.395 62.833 63.200 0.047 0.000 0.846 56 S HN 2.501 nan 8.310 nan 0.000 0.495 57 G N 2.785 111.608 108.800 0.039 0.000 2.148 57 G HA2 -0.215 3.766 3.960 0.034 0.000 0.254 57 G HA3 -0.215 3.766 3.960 0.034 0.000 0.254 57 G C 0.035 174.955 174.900 0.033 0.000 0.981 57 G CA 0.188 45.308 45.100 0.033 0.000 0.670 57 G HN 1.044 nan 8.290 nan 0.000 0.528 58 V N 1.878 121.811 119.914 0.032 0.000 2.439 58 V HA 0.483 4.623 4.120 0.034 0.000 0.282 58 V C -1.217 174.945 176.094 0.114 0.000 1.039 58 V CA -1.528 60.785 62.300 0.021 0.000 0.913 58 V CB 1.440 33.235 31.823 -0.046 0.000 0.983 58 V HN 0.165 nan 8.190 nan 0.000 0.460 59 P HA 0.138 nan 4.420 nan 0.000 0.269 59 P C 0.190 177.632 177.300 0.236 0.000 1.215 59 P CA -0.292 62.946 63.100 0.230 0.000 0.780 59 P CB 0.470 32.333 31.700 0.271 0.000 0.898 60 D N 0.983 121.451 120.400 0.113 0.000 2.378 60 D HA -0.146 4.514 4.640 0.034 0.000 0.222 60 D C 1.193 177.503 176.300 0.017 0.000 0.980 60 D CA 0.919 54.958 54.000 0.065 0.000 0.907 60 D CB -0.400 40.416 40.800 0.025 0.000 0.899 60 D HN 0.275 nan 8.370 nan 0.000 0.527 61 R N -0.629 119.853 120.500 -0.030 0.000 2.152 61 R HA 0.001 4.361 4.340 0.034 0.000 0.232 61 R C 0.051 176.148 176.300 -0.338 0.000 1.117 61 R CA 0.438 56.410 56.100 -0.213 0.000 0.981 61 R CB -0.345 29.753 30.300 -0.337 0.000 0.870 61 R HN 0.229 nan 8.270 nan 0.000 0.451 62 F N 1.141 121.060 119.950 -0.051 0.000 2.424 62 F HA 0.146 4.693 4.527 0.034 0.000 0.356 62 F C 0.598 176.342 175.800 -0.093 0.000 1.110 62 F CA -0.401 57.550 58.000 -0.082 0.000 1.161 62 F CB 1.194 40.172 39.000 -0.036 0.000 1.115 62 F HN -0.114 nan 8.300 nan 0.000 0.507 63 S N 1.364 117.060 115.700 -0.007 0.000 2.564 63 S HA 0.770 5.260 4.470 0.034 0.000 0.274 63 S C -0.907 173.636 174.600 -0.096 0.000 1.124 63 S CA -0.871 57.308 58.200 -0.036 0.000 0.869 63 S CB 1.932 65.104 63.200 -0.048 0.000 1.105 63 S HN 0.479 nan 8.310 nan 0.000 0.472 64 S N 0.836 116.506 115.700 -0.050 0.000 2.526 64 S HA 0.868 5.358 4.470 0.034 0.000 0.293 64 S C -0.731 173.909 174.600 0.067 0.000 1.092 64 S CA -0.274 57.923 58.200 -0.004 0.000 0.980 64 S CB 1.140 64.420 63.200 0.133 0.000 1.048 64 S HN 1.499 nan 8.310 nan 0.000 0.483 65 S N 2.233 118.006 115.700 0.122 0.000 2.627 65 S HA 1.013 5.503 4.470 0.034 0.000 0.283 65 S C -0.180 174.568 174.600 0.245 0.000 1.127 65 S CA -0.314 57.966 58.200 0.133 0.000 0.863 65 S CB 1.321 64.559 63.200 0.064 0.000 1.121 65 S HN 1.705 nan 8.310 nan 0.000 0.479 66 G N -0.056 108.873 108.800 0.216 0.000 2.358 66 G HA2 0.416 4.396 3.960 0.034 0.000 0.303 66 G HA3 0.416 4.396 3.960 0.034 0.000 0.303 66 G C -1.398 173.583 174.900 0.134 0.000 1.537 66 G CA -0.797 44.428 45.100 0.208 0.000 0.928 66 G HN 0.878 nan 8.290 nan 0.000 0.656 67 S N 0.735 116.418 115.700 -0.028 0.000 2.488 67 S HA 0.555 5.046 4.470 0.034 0.000 0.310 67 S C 1.337 175.868 174.600 -0.115 0.000 1.093 67 S CA 1.031 59.213 58.200 -0.029 0.000 1.129 67 S CB 0.629 63.804 63.200 -0.041 0.000 0.989 67 S HN 2.423 nan 8.310 nan 0.000 0.479 68 G N 3.407 112.228 108.800 0.036 0.000 4.236 68 G HA2 -0.396 3.584 3.960 0.034 0.000 0.222 68 G HA3 -0.396 3.584 3.960 0.034 0.000 0.222 68 G C 1.231 176.114 174.900 -0.028 0.000 1.354 68 G CA 1.298 46.435 45.100 0.062 0.000 0.966 68 G HN 0.662 nan 8.290 nan 0.000 0.624 69 T N -0.708 113.672 114.554 -0.290 0.000 3.000 69 T HA 0.318 4.688 4.350 0.034 0.000 0.248 69 T C 0.060 174.315 174.700 -0.741 0.000 1.034 69 T CA 1.437 63.340 62.100 -0.328 0.000 1.060 69 T CB 0.084 68.861 68.868 -0.152 0.000 0.983 69 T HN 0.414 nan 8.240 nan 0.000 0.482 70 D N 0.305 120.132 120.400 -0.954 0.000 2.629 70 D HA 0.513 5.174 4.640 0.034 0.000 0.250 70 D C -1.435 174.409 176.300 -0.759 0.000 1.126 70 D CA -0.533 53.059 54.000 -0.680 0.000 0.852 70 D CB 0.918 41.548 40.800 -0.282 0.000 1.335 70 D HN 0.160 nan 8.370 nan 0.000 0.518 71 F N 0.519 120.545 119.950 0.126 0.000 2.603 71 F HA 0.598 5.145 4.527 0.034 0.000 0.317 71 F C 0.337 176.285 175.800 0.246 0.000 1.066 71 F CA -0.743 57.376 58.000 0.198 0.000 0.941 71 F CB 2.397 41.564 39.000 0.278 0.000 1.291 71 F HN -0.044 nan 8.300 nan 0.000 0.472 72 T N 2.522 117.320 114.554 0.406 0.000 2.928 72 T HA 0.447 4.818 4.350 0.034 0.000 0.296 72 T C -1.512 173.171 174.700 -0.029 0.000 1.000 72 T CA -0.416 61.793 62.100 0.181 0.000 0.989 72 T CB 1.614 70.524 68.868 0.070 0.000 1.005 72 T HN 0.495 nan 8.240 nan 0.000 0.442 73 L N 3.789 124.767 121.223 -0.409 0.000 2.265 73 L HA 0.580 4.941 4.340 0.034 0.000 0.288 73 L C 0.224 176.841 176.870 -0.420 0.000 1.058 73 L CA -0.241 54.135 54.840 -0.774 0.000 0.809 73 L CB 0.430 41.567 42.059 -1.537 0.000 1.179 73 L HN 0.545 nan 8.230 nan 0.000 0.429 74 R N 5.745 126.063 120.500 -0.303 0.000 2.294 74 R HA 0.591 4.951 4.340 0.034 0.000 0.319 74 R C -1.238 174.889 176.300 -0.290 0.000 0.984 74 R CA -0.547 55.408 56.100 -0.240 0.000 0.861 74 R CB 0.749 30.951 30.300 -0.162 0.000 1.104 74 R HN 0.763 nan 8.270 nan 0.000 0.451 75 I N 4.437 124.805 120.570 -0.338 0.000 2.371 75 I HA 0.160 4.351 4.170 0.034 0.000 0.282 75 I C 0.244 176.152 176.117 -0.348 0.000 1.031 75 I CA -0.658 60.353 61.300 -0.482 0.000 1.180 75 I CB 1.608 39.286 38.000 -0.536 0.000 1.336 75 I HN 0.641 nan 8.210 nan 0.000 0.467 76 S N 5.151 120.662 115.700 -0.314 0.000 2.576 76 S HA 0.378 4.868 4.470 0.034 0.000 0.276 76 S C 0.583 175.061 174.600 -0.203 0.000 1.339 76 S CA -0.550 57.524 58.200 -0.209 0.000 1.039 76 S CB 0.653 63.758 63.200 -0.160 0.000 0.902 76 S HN 0.718 nan 8.310 nan 0.000 0.516 77 R N 0.099 120.514 120.500 -0.141 0.000 3.127 77 R HA -0.107 4.254 4.340 0.034 0.000 0.247 77 R C -0.512 175.717 176.300 -0.119 0.000 0.896 77 R CA 0.467 56.500 56.100 -0.111 0.000 0.624 77 R CB -2.293 27.953 30.300 -0.090 0.000 1.154 77 R HN 0.557 nan 8.270 nan 0.000 0.474 78 V N 1.344 121.184 119.914 -0.122 0.000 2.694 78 V HA -0.088 4.052 4.120 0.034 0.000 0.306 78 V C 1.211 177.269 176.094 -0.061 0.000 1.054 78 V CA 0.851 63.085 62.300 -0.109 0.000 1.161 78 V CB 0.755 32.524 31.823 -0.090 0.000 0.916 78 V HN 0.350 nan 8.190 nan 0.000 0.490 79 E N 2.604 122.784 120.200 -0.032 0.000 2.232 79 E HA 0.594 4.964 4.350 0.034 0.000 0.264 79 E C 0.942 177.551 176.600 0.016 0.000 0.973 79 E CA -0.256 56.141 56.400 -0.005 0.000 0.849 79 E CB 1.530 31.238 29.700 0.014 0.000 1.198 79 E HN 0.647 nan 8.360 nan 0.000 0.407 80 A N 1.417 124.240 122.820 0.005 0.000 1.972 80 A HA -0.220 4.120 4.320 0.034 0.000 0.219 80 A C 1.870 179.472 177.584 0.030 0.000 1.169 80 A CA 1.838 53.876 52.037 0.002 0.000 0.635 80 A CB -0.649 18.340 19.000 -0.019 0.000 0.810 80 A HN 0.784 nan 8.150 nan 0.000 0.446 81 E N -0.239 119.988 120.200 0.046 0.000 2.338 81 E HA -0.199 4.171 4.350 0.034 0.000 0.197 81 E C 0.330 176.997 176.600 0.112 0.000 1.007 81 E CA 1.163 57.602 56.400 0.065 0.000 0.849 81 E CB -0.363 29.376 29.700 0.065 0.000 0.774 81 E HN 0.479 nan 8.360 nan 0.000 0.506 82 D N 1.231 121.724 120.400 0.156 0.000 2.348 82 D HA -0.021 4.640 4.640 0.034 0.000 0.216 82 D C 0.698 177.169 176.300 0.285 0.000 0.970 82 D CA 0.226 54.395 54.000 0.281 0.000 0.889 82 D CB 0.104 41.078 40.800 0.290 0.000 0.912 82 D HN 0.058 nan 8.370 nan 0.000 0.524 83 V N 0.042 120.059 119.914 0.172 0.000 2.788 83 V HA 0.407 4.548 4.120 0.034 0.000 0.307 83 V C 0.754 176.920 176.094 0.120 0.000 1.069 83 V CA 1.338 63.733 62.300 0.159 0.000 1.173 83 V CB 0.576 32.447 31.823 0.081 0.000 0.925 83 V HN 0.447 nan 8.190 nan 0.000 0.492 84 G N 4.307 113.186 108.800 0.132 0.000 2.352 84 G HA2 0.241 4.222 3.960 0.034 0.000 0.283 84 G HA3 0.241 4.222 3.960 0.034 0.000 0.283 84 G C -1.477 173.441 174.900 0.031 0.000 1.308 84 G CA -0.193 44.924 45.100 0.029 0.000 0.892 84 G HN 0.963 nan 8.290 nan 0.000 0.504 85 V N 0.831 120.699 119.914 -0.076 0.000 2.370 85 V HA 0.528 4.669 4.120 0.034 0.000 0.283 85 V C -0.968 174.994 176.094 -0.221 0.000 1.023 85 V CA -0.582 61.651 62.300 -0.111 0.000 0.857 85 V CB 0.879 32.585 31.823 -0.195 0.000 0.985 85 V HN 0.541 nan 8.190 nan 0.000 0.443 86 Y N 4.450 124.740 120.300 -0.016 0.000 2.341 86 Y HA 0.530 5.112 4.550 0.053 0.000 0.340 86 Y C -0.242 175.740 175.900 0.137 0.000 0.997 86 Y CA -0.470 57.733 58.100 0.171 0.000 1.149 86 Y CB 0.807 39.411 38.460 0.241 0.000 1.171 86 Y HN 0.528 nan 8.280 nan 0.000 0.494 87 Y N 2.270 122.853 120.300 0.472 0.000 2.341 87 Y HA 0.447 4.994 4.550 -0.006 0.000 0.337 87 Y C 0.437 176.556 175.900 0.365 0.000 1.014 87 Y CA -1.274 57.063 58.100 0.394 0.000 1.111 87 Y CB 0.993 39.662 38.460 0.348 0.000 1.194 87 Y HN 0.705 nan 8.280 nan 0.000 0.462 88 c N 1.089 119.807 118.600 0.196 0.000 2.382 88 c HA 0.994 5.584 4.570 0.034 0.000 0.363 88 c C 0.172 174.268 174.090 0.010 0.000 1.213 88 c CA -0.644 55.477 56.329 -0.346 0.000 2.363 88 c CB 0.132 42.152 42.510 -0.818 0.000 2.397 88 c HN 1.008 nan 8.230 nan 0.000 0.573 89 A N 2.011 124.792 122.820 -0.066 0.000 2.606 89 A HA 0.831 5.172 4.320 0.034 0.000 0.293 89 A C -1.143 176.458 177.584 0.029 0.000 1.082 89 A CA -0.520 51.504 52.037 -0.021 0.000 0.685 89 A CB 1.610 20.592 19.000 -0.030 0.000 1.284 89 A HN 1.255 nan 8.150 nan 0.000 0.408 90 Q N 0.101 119.857 119.800 -0.074 0.000 2.423 90 Q HA 0.677 5.037 4.340 0.034 0.000 0.278 90 Q C -0.780 174.898 176.000 -0.536 0.000 1.097 90 Q CA -0.422 55.300 55.803 -0.134 0.000 0.809 90 Q CB 1.404 30.076 28.738 -0.111 0.000 1.391 90 Q HN 0.643 nan 8.270 nan 0.000 0.428 91 N N 1.575 119.888 118.700 -0.645 0.000 2.387 91 N HA 0.061 4.822 4.740 0.034 0.000 0.259 91 N C -0.195 174.973 175.510 -0.569 0.000 1.369 91 N CA -0.273 52.187 53.050 -0.985 0.000 0.867 91 N CB 0.076 37.380 38.487 -1.971 0.000 1.341 91 N HN 0.585 nan 8.380 nan 0.000 0.495 92 L N 0.727 121.748 121.223 -0.336 0.000 2.012 92 L HA 0.104 4.464 4.340 0.034 0.000 0.210 92 L C 0.070 176.771 176.870 -0.282 0.000 1.073 92 L CA 1.854 56.508 54.840 -0.310 0.000 0.748 92 L CB -0.095 41.901 42.059 -0.105 0.000 0.891 92 L HN 0.214 nan 8.230 nan 0.000 0.431 93 E N -0.944 119.123 120.200 -0.221 0.000 2.199 93 E HA 0.349 4.719 4.350 0.034 0.000 0.269 93 E C -0.935 175.563 176.600 -0.170 0.000 0.899 93 E CA -0.947 55.354 56.400 -0.165 0.000 0.772 93 E CB 2.292 31.933 29.700 -0.098 0.000 1.155 93 E HN -0.130 nan 8.360 nan 0.000 0.408 94 V N 4.539 124.378 119.914 -0.126 0.000 2.637 94 V HA 0.104 4.245 4.120 0.034 0.000 0.296 94 V C -1.619 174.458 176.094 -0.029 0.000 1.046 94 V CA -0.954 61.307 62.300 -0.065 0.000 1.066 94 V CB 0.131 31.932 31.823 -0.035 0.000 0.968 94 V HN 0.628 nan 8.190 nan 0.000 0.483 95 P HA 0.161 nan 4.420 nan 0.000 0.281 95 P C -0.592 176.748 177.300 0.067 0.000 1.249 95 P CA -0.822 62.314 63.100 0.060 0.000 0.810 95 P CB 0.534 32.282 31.700 0.079 0.000 1.008 96 W N 1.502 122.743 121.300 -0.100 0.000 2.480 96 W HA 0.099 4.784 4.660 0.041 0.000 0.337 96 W C 0.950 177.362 176.519 -0.179 0.000 1.201 96 W CA 1.069 58.301 57.345 -0.188 0.000 1.309 96 W CB 0.026 29.345 29.460 -0.236 0.000 1.168 96 W HN 0.368 nan 8.180 nan 0.000 0.566 97 T N 0.634 115.187 114.554 -0.002 0.000 2.906 97 T HA 0.755 5.126 4.350 0.034 0.000 0.295 97 T C -1.117 173.462 174.700 -0.200 0.000 1.075 97 T CA -1.072 61.030 62.100 0.003 0.000 1.005 97 T CB 1.552 70.449 68.868 0.048 0.000 1.136 97 T HN 0.089 nan 8.240 nan 0.000 0.498 98 F N 0.069 120.077 119.950 0.097 0.000 2.546 98 F HA 0.704 5.263 4.527 0.054 0.000 0.320 98 F C 1.137 177.011 175.800 0.123 0.000 1.076 98 F CA -0.697 57.363 58.000 0.101 0.000 0.928 98 F CB 1.835 40.833 39.000 -0.003 0.000 1.189 98 F HN 1.028 nan 8.300 nan 0.000 0.465 99 G N 0.273 109.273 108.800 0.334 0.000 2.684 99 G HA2 0.357 4.337 3.960 0.034 0.000 0.255 99 G HA3 0.357 4.337 3.960 0.034 0.000 0.255 99 G C 1.031 176.127 174.900 0.327 0.000 1.219 99 G CA -0.172 45.085 45.100 0.262 0.000 0.901 99 G HN 0.934 nan 8.290 nan 0.000 0.548 100 G N -1.126 107.795 108.800 0.202 0.000 2.448 100 G HA2 0.418 4.399 3.960 0.034 0.000 0.219 100 G HA3 0.418 4.399 3.960 0.034 0.000 0.219 100 G C 1.007 175.971 174.900 0.106 0.000 1.127 100 G CA 1.070 46.264 45.100 0.158 0.000 0.766 100 G HN 2.073 nan 8.290 nan 0.000 0.552 101 G N -2.152 106.630 108.800 -0.030 0.000 2.906 101 G HA2 0.219 4.199 3.960 0.034 0.000 0.686 101 G HA3 0.219 4.199 3.960 0.034 0.000 0.686 101 G C -0.628 174.133 174.900 -0.233 0.000 1.170 101 G CA -0.345 44.477 45.100 -0.462 0.000 0.775 101 G HN 0.583 nan 8.290 nan 0.000 0.630 102 T N 2.440 116.914 114.554 -0.133 0.000 2.809 102 T HA 0.504 4.874 4.350 0.034 0.000 0.284 102 T C 0.351 175.070 174.700 0.031 0.000 0.992 102 T CA -0.593 61.487 62.100 -0.034 0.000 0.957 102 T CB 1.626 70.551 68.868 0.096 0.000 0.942 102 T HN 0.701 nan 8.240 nan 0.000 0.439 103 K N 3.223 123.623 120.400 0.002 0.000 2.339 103 K HA 0.320 4.660 4.320 0.034 0.000 0.286 103 K C -0.288 176.455 176.600 0.238 0.000 1.050 103 K CA -0.745 55.629 56.287 0.145 0.000 0.956 103 K CB 0.398 33.027 32.500 0.215 0.000 0.990 103 K HN 0.364 nan 8.250 nan 0.000 0.475 104 L N 5.331 126.720 121.223 0.277 0.000 2.369 104 L HA 0.123 4.484 4.340 0.034 0.000 0.279 104 L C -0.231 176.762 176.870 0.204 0.000 1.108 104 L CA 0.704 55.680 54.840 0.228 0.000 0.852 104 L CB 0.408 42.636 42.059 0.281 0.000 1.169 104 L HN 0.684 nan 8.230 nan 0.000 0.452 105 E N 3.860 124.168 120.200 0.180 0.000 2.601 105 E HA 0.479 4.850 4.350 0.034 0.000 0.250 105 E C -0.994 175.690 176.600 0.139 0.000 1.099 105 E CA -1.009 55.501 56.400 0.183 0.000 0.968 105 E CB 1.438 31.245 29.700 0.178 0.000 1.290 105 E HN 0.369 nan 8.360 nan 0.000 0.505 106 K N 0.271 120.678 120.400 0.012 0.000 2.535 106 K HA 0.342 4.682 4.320 0.034 0.000 0.251 106 K C -1.412 175.052 176.600 -0.226 0.000 0.942 106 K CA -0.474 55.800 56.287 -0.022 0.000 0.798 106 K CB 1.672 34.190 32.500 0.031 0.000 1.267 106 K HN 0.589 nan 8.250 nan 0.000 0.434 107 R N 1.797 121.980 120.500 -0.529 0.000 2.810 107 R HA 0.817 5.177 4.340 0.034 0.000 0.266 107 R C -1.075 175.009 176.300 -0.360 0.000 1.061 107 R CA -1.204 54.617 56.100 -0.466 0.000 0.943 107 R CB 0.722 30.694 30.300 -0.548 0.000 1.237 107 R HN 0.484 nan 8.270 nan 0.000 0.459 108 A N 1.095 123.808 122.820 -0.179 0.000 2.498 108 A HA 0.177 4.518 4.320 0.034 0.000 0.239 108 A C -0.567 177.049 177.584 0.054 0.000 1.068 108 A CA -0.068 51.947 52.037 -0.036 0.000 0.766 108 A CB -0.199 18.791 19.000 -0.018 0.000 1.003 108 A HN 0.646 nan 8.150 nan 0.000 0.497 109 D N 0.326 120.828 120.400 0.170 0.000 2.423 109 D HA 0.450 5.110 4.640 0.034 0.000 0.238 109 D C 0.108 176.521 176.300 0.187 0.000 1.142 109 D CA 1.578 55.735 54.000 0.262 0.000 0.884 109 D CB 0.853 41.762 40.800 0.183 0.000 1.199 109 D HN 0.790 nan 8.370 nan 0.000 0.438 110 A N 0.936 123.896 122.820 0.233 0.000 2.429 110 A HA 0.652 4.992 4.320 0.034 0.000 0.289 110 A C -0.452 177.250 177.584 0.196 0.000 1.043 110 A CA -0.669 51.478 52.037 0.183 0.000 0.722 110 A CB 1.215 20.326 19.000 0.185 0.000 1.243 110 A HN 0.553 nan 8.150 nan 0.000 0.415 111 A N 4.132 127.024 122.820 0.121 0.000 2.462 111 A HA 0.672 5.012 4.320 0.034 0.000 0.243 111 A C -2.066 175.583 177.584 0.108 0.000 1.076 111 A CA -1.042 51.044 52.037 0.083 0.000 0.773 111 A CB -0.412 18.608 19.000 0.033 0.000 1.010 111 A HN 0.610 nan 8.150 nan 0.000 0.493 112 P HA 0.157 nan 4.420 nan 0.000 0.271 112 P C -0.370 176.935 177.300 0.008 0.000 1.218 112 P CA 0.082 63.228 63.100 0.076 0.000 0.780 112 P CB 0.446 32.082 31.700 -0.108 0.000 0.901 113 T N 1.937 116.497 114.554 0.011 0.000 2.794 113 T HA 0.274 4.644 4.350 0.034 0.000 0.296 113 T C 0.188 174.852 174.700 -0.061 0.000 0.949 113 T CA -0.220 61.871 62.100 -0.014 0.000 1.101 113 T CB 0.338 69.215 68.868 0.016 0.000 0.905 113 T HN 0.108 nan 8.240 nan 0.000 0.516 114 V N 3.549 123.429 119.914 -0.057 0.000 2.417 114 V HA 0.478 4.618 4.120 0.034 0.000 0.291 114 V C 0.093 176.163 176.094 -0.039 0.000 1.024 114 V CA -0.682 61.573 62.300 -0.074 0.000 0.861 114 V CB 1.773 33.534 31.823 -0.104 0.000 0.985 114 V HN 0.920 nan 8.190 nan 0.000 0.436 115 S N 4.921 120.626 115.700 0.008 0.000 2.503 115 S HA 0.709 5.199 4.470 0.034 0.000 0.301 115 S C -0.558 173.954 174.600 -0.148 0.000 1.087 115 S CA -0.424 57.717 58.200 -0.100 0.000 1.042 115 S CB 1.767 64.944 63.200 -0.038 0.000 1.043 115 S HN 0.680 nan 8.310 nan 0.000 0.489 116 I N 2.709 123.106 120.570 -0.289 0.000 2.474 116 I HA 0.594 4.784 4.170 0.034 0.000 0.294 116 I C -1.859 174.014 176.117 -0.407 0.000 1.005 116 I CA -1.044 60.188 61.300 -0.114 0.000 1.113 116 I CB 0.918 38.999 38.000 0.134 0.000 1.289 116 I HN 0.522 nan 8.210 nan 0.000 0.436 117 F N 7.500 127.500 119.950 0.083 0.000 2.477 117 F HA 0.537 5.085 4.527 0.035 0.000 0.335 117 F C -2.258 173.418 175.800 -0.207 0.000 1.130 117 F CA -2.241 55.711 58.000 -0.079 0.000 0.948 117 F CB 1.288 40.262 39.000 -0.042 0.000 1.154 117 F HN 0.261 nan 8.300 nan 0.000 0.439 118 P HA 0.176 nan 4.420 nan 0.000 0.274 118 P C -2.560 174.597 177.300 -0.237 0.000 1.246 118 P CA -1.403 61.383 63.100 -0.522 0.000 0.795 118 P CB -0.132 31.099 31.700 -0.782 0.000 1.006 119 P HA 0.003 nan 4.420 nan 0.000 0.267 119 P C -0.157 177.039 177.300 -0.174 0.000 1.205 119 P CA 0.210 63.134 63.100 -0.294 0.000 0.765 119 P CB 0.044 31.426 31.700 -0.530 0.000 0.828 120 S N 1.789 117.417 115.700 -0.120 0.000 2.563 120 S HA 0.012 4.503 4.470 0.034 0.000 0.284 120 S C 1.496 176.063 174.600 -0.055 0.000 1.331 120 S CA -0.269 57.887 58.200 -0.074 0.000 1.047 120 S CB 0.007 63.166 63.200 -0.068 0.000 0.859 120 S HN 0.409 nan 8.310 nan 0.000 0.514 121 S N 1.491 117.177 115.700 -0.024 0.000 2.402 121 S HA -0.154 4.337 4.470 0.034 0.000 0.233 121 S C 1.810 176.402 174.600 -0.014 0.000 1.030 121 S CA 1.552 59.750 58.200 -0.004 0.000 1.003 121 S CB -0.502 62.701 63.200 0.006 0.000 0.813 121 S HN 0.834 nan 8.310 nan 0.000 0.477 122 E N 0.718 120.902 120.200 -0.026 0.000 2.085 122 E HA -0.249 4.121 4.350 0.034 0.000 0.194 122 E C 2.244 178.824 176.600 -0.034 0.000 0.994 122 E CA 1.084 57.467 56.400 -0.028 0.000 0.801 122 E CB -0.172 29.507 29.700 -0.036 0.000 0.743 122 E HN 0.556 nan 8.360 nan 0.000 0.453 123 Q N 0.614 120.384 119.800 -0.050 0.000 2.167 123 Q HA -0.134 4.226 4.340 0.034 0.000 0.202 123 Q C 2.224 178.197 176.000 -0.045 0.000 0.970 123 Q CA 0.672 56.439 55.803 -0.060 0.000 0.855 123 Q CB 0.064 28.746 28.738 -0.092 0.000 0.911 123 Q HN 0.299 nan 8.270 nan 0.000 0.438 124 L N -0.091 121.114 121.223 -0.030 0.000 2.131 124 L HA -0.175 4.186 4.340 0.034 0.000 0.210 124 L C 2.329 179.201 176.870 0.004 0.000 1.092 124 L CA 1.416 56.254 54.840 -0.003 0.000 0.759 124 L CB -0.709 41.370 42.059 0.034 0.000 0.903 124 L HN 0.259 nan 8.230 nan 0.000 0.435 125 T N -0.573 113.980 114.554 -0.001 0.000 2.737 125 T HA -0.211 4.159 4.350 0.034 0.000 0.269 125 T C 2.030 176.727 174.700 -0.005 0.000 1.040 125 T CA 1.726 63.825 62.100 -0.001 0.000 1.142 125 T CB -0.352 68.512 68.868 -0.005 0.000 0.861 125 T HN 0.573 nan 8.240 nan 0.000 0.456 126 S N 0.534 116.226 115.700 -0.013 0.000 2.515 126 S HA 0.232 4.722 4.470 0.034 0.000 0.231 126 S C 1.980 176.574 174.600 -0.011 0.000 0.987 126 S CA 0.847 59.038 58.200 -0.015 0.000 0.936 126 S CB -0.509 62.676 63.200 -0.025 0.000 0.766 126 S HN 0.833 nan 8.310 nan 0.000 0.528 127 G N -0.157 108.640 108.800 -0.005 0.000 2.175 127 G HA2 -0.036 3.944 3.960 0.034 0.000 0.244 127 G HA3 -0.036 3.944 3.960 0.034 0.000 0.244 127 G C 0.269 175.168 174.900 -0.003 0.000 0.982 127 G CA -0.157 44.944 45.100 0.002 0.000 0.641 127 G HN 1.199 nan 8.290 nan 0.000 0.527 128 G N -0.924 107.863 108.800 -0.021 0.000 2.473 128 G HA2 0.889 4.869 3.960 0.034 0.000 0.321 128 G HA3 0.889 4.869 3.960 0.034 0.000 0.321 128 G C -0.500 174.354 174.900 -0.077 0.000 1.200 128 G CA -0.073 45.003 45.100 -0.040 0.000 0.963 128 G HN 1.673 nan 8.290 nan 0.000 0.483 129 A N 0.671 123.418 122.820 -0.121 0.000 2.530 129 A HA 0.686 5.026 4.320 0.034 0.000 0.279 129 A C -0.333 177.083 177.584 -0.280 0.000 1.109 129 A CA -0.449 51.435 52.037 -0.254 0.000 0.763 129 A CB 1.159 19.957 19.000 -0.337 0.000 1.257 129 A HN 0.694 nan 8.150 nan 0.000 0.424 130 S N 1.136 116.683 115.700 -0.256 0.000 2.442 130 S HA 0.554 5.045 4.470 0.034 0.000 0.297 130 S C -0.001 174.458 174.600 -0.234 0.000 1.131 130 S CA -0.432 57.638 58.200 -0.217 0.000 1.092 130 S CB 1.215 64.330 63.200 -0.142 0.000 0.998 130 S HN 0.634 nan 8.310 nan 0.000 0.478 131 V N 4.189 123.957 119.914 -0.244 0.000 2.427 131 V HA 0.504 4.645 4.120 0.034 0.000 0.286 131 V C -0.164 175.990 176.094 0.099 0.000 1.034 131 V CA -0.678 61.566 62.300 -0.093 0.000 0.893 131 V CB 1.486 33.221 31.823 -0.147 0.000 0.982 131 V HN 0.623 nan 8.190 nan 0.000 0.452 132 V N 3.611 123.719 119.914 0.324 0.000 2.495 132 V HA 0.426 4.566 4.120 0.034 0.000 0.298 132 V C -0.263 176.194 176.094 0.606 0.000 1.031 132 V CA -0.483 62.074 62.300 0.428 0.000 0.871 132 V CB 1.838 33.807 31.823 0.242 0.000 0.988 132 V HN 1.023 nan 8.190 nan 0.000 0.432 133 c N 6.358 125.286 118.600 0.547 0.000 2.319 133 c HA 0.737 5.327 4.570 0.034 0.000 0.323 133 c C -0.801 173.479 174.090 0.318 0.000 1.277 133 c CA -0.675 55.830 56.329 0.294 0.000 1.517 133 c CB 0.063 42.519 42.510 -0.090 0.000 2.206 133 c HN 0.782 nan 8.230 nan 0.000 0.486 134 F N 7.077 127.112 119.950 0.140 0.000 2.477 134 F HA 0.758 5.302 4.527 0.029 0.000 0.335 134 F C -1.288 174.558 175.800 0.076 0.000 1.130 134 F CA -1.078 57.001 58.000 0.132 0.000 0.948 134 F CB 1.010 40.163 39.000 0.256 0.000 1.154 134 F HN 0.367 nan 8.300 nan 0.000 0.439 135 L N 6.306 127.221 121.223 -0.514 0.000 2.280 135 L HA 0.391 4.751 4.340 0.034 0.000 0.287 135 L C -0.276 176.293 176.870 -0.502 0.000 1.023 135 L CA -0.340 54.262 54.840 -0.397 0.000 0.819 135 L CB 1.198 43.091 42.059 -0.278 0.000 1.212 135 L HN 0.635 nan 8.230 nan 0.000 0.420 136 N N 3.028 121.475 118.700 -0.422 0.000 2.362 136 N HA 0.260 5.020 4.740 0.034 0.000 0.298 136 N C -0.579 174.932 175.510 0.001 0.000 1.048 136 N CA -0.499 52.346 53.050 -0.341 0.000 0.858 136 N CB 0.706 39.047 38.487 -0.244 0.000 1.218 136 N HN 0.538 nan 8.380 nan 0.000 0.488 137 N N 1.970 120.651 118.700 -0.033 0.000 2.727 137 N HA -0.206 4.555 4.740 0.034 0.000 0.251 137 N C -1.270 174.293 175.510 0.089 0.000 1.040 137 N CA 0.972 54.016 53.050 -0.009 0.000 0.712 137 N CB -1.525 36.981 38.487 0.032 0.000 0.912 137 N HN 0.444 nan 8.380 nan 0.000 0.545 138 F N -1.506 118.512 119.950 0.113 0.000 2.557 138 F HA 0.834 5.384 4.527 0.038 0.000 0.336 138 F C -0.248 175.733 175.800 0.301 0.000 1.058 138 F CA -1.382 56.707 58.000 0.148 0.000 0.988 138 F CB 1.225 40.272 39.000 0.077 0.000 1.275 138 F HN 0.024 nan 8.300 nan 0.000 0.488 139 Y N 1.910 122.439 120.300 0.382 0.000 2.436 139 Y HA 0.475 5.043 4.550 0.030 0.000 0.327 139 Y C -2.924 173.124 175.900 0.247 0.000 1.138 139 Y CA -2.073 56.209 58.100 0.304 0.000 1.042 139 Y CB 2.266 40.832 38.460 0.176 0.000 1.302 139 Y HN 0.546 nan 8.280 nan 0.000 0.439 140 P HA 0.192 nan 4.420 nan 0.000 0.302 140 P C -0.078 177.078 177.300 -0.240 0.000 1.307 140 P CA -0.203 62.388 63.100 -0.848 0.000 0.754 140 P CB 1.511 32.842 31.700 -0.615 0.000 1.298 141 K N -0.732 119.387 120.400 -0.469 0.000 2.057 141 K HA -0.074 4.266 4.320 0.034 0.000 0.206 141 K C -0.055 176.497 176.600 -0.081 0.000 1.050 141 K CA 1.102 57.051 56.287 -0.563 0.000 0.935 141 K CB -0.485 31.301 32.500 -1.190 0.000 0.715 141 K HN 0.383 nan 8.250 nan 0.000 0.439 142 D N 1.028 121.317 120.400 -0.185 0.000 2.401 142 D HA 0.131 4.792 4.640 0.034 0.000 0.254 142 D C -0.484 175.818 176.300 0.004 0.000 1.192 142 D CA 0.580 54.515 54.000 -0.108 0.000 0.885 142 D CB 0.722 41.431 40.800 -0.153 0.000 1.147 142 D HN 0.202 nan 8.370 nan 0.000 0.478 143 I N 1.997 122.622 120.570 0.092 0.000 2.841 143 I HA 0.213 4.403 4.170 0.034 0.000 0.298 143 I C -1.467 174.677 176.117 0.045 0.000 1.304 143 I CA -0.823 60.460 61.300 -0.028 0.000 1.019 143 I CB 1.777 39.584 38.000 -0.322 0.000 1.282 143 I HN 0.098 nan 8.210 nan 0.000 0.432 144 N N 5.373 124.050 118.700 -0.038 0.000 2.405 144 N HA 0.562 5.322 4.740 0.034 0.000 0.299 144 N C -1.329 174.129 175.510 -0.087 0.000 1.075 144 N CA -0.423 52.618 53.050 -0.015 0.000 0.884 144 N CB 2.618 41.094 38.487 -0.017 0.000 1.194 144 N HN 0.193 nan 8.380 nan 0.000 0.491 145 V N 1.841 121.710 119.914 -0.074 0.000 2.444 145 V HA 0.344 4.485 4.120 0.034 0.000 0.294 145 V C 0.006 176.035 176.094 -0.109 0.000 1.022 145 V CA -0.737 61.469 62.300 -0.156 0.000 0.850 145 V CB 1.784 33.485 31.823 -0.202 0.000 0.992 145 V HN 0.454 nan 8.190 nan 0.000 0.426 146 K N 3.305 123.613 120.400 -0.153 0.000 2.164 146 K HA 0.486 4.827 4.320 0.034 0.000 0.258 146 K C -1.403 175.096 176.600 -0.169 0.000 0.951 146 K CA -0.516 55.728 56.287 -0.072 0.000 0.844 146 K CB 2.120 34.594 32.500 -0.044 0.000 1.099 146 K HN 0.556 nan 8.250 nan 0.000 0.435 147 W N 2.290 123.594 121.300 0.007 0.000 2.496 147 W HA 0.327 5.006 4.660 0.031 0.000 0.327 147 W C 0.053 176.567 176.519 -0.008 0.000 1.086 147 W CA -0.535 56.821 57.345 0.018 0.000 1.222 147 W CB 1.147 30.635 29.460 0.046 0.000 1.304 147 W HN 0.067 nan 8.180 nan 0.000 0.547 148 K N 4.311 124.851 120.400 0.234 0.000 2.397 148 K HA 0.537 4.878 4.320 0.034 0.000 0.253 148 K C -1.077 175.546 176.600 0.039 0.000 0.932 148 K CA -0.882 55.458 56.287 0.089 0.000 0.795 148 K CB 2.334 34.835 32.500 0.001 0.000 1.159 148 K HN 0.454 nan 8.250 nan 0.000 0.424 149 I N 2.537 123.052 120.570 -0.091 0.000 2.355 149 I HA 0.065 4.255 4.170 0.034 0.000 0.288 149 I C -0.474 175.427 176.117 -0.360 0.000 0.999 149 I CA -0.525 60.574 61.300 -0.336 0.000 1.163 149 I CB 1.089 38.855 38.000 -0.390 0.000 1.316 149 I HN 0.570 nan 8.210 nan 0.000 0.454 150 D N 5.640 125.816 120.400 -0.373 0.000 2.704 150 D HA -0.199 4.461 4.640 0.034 0.000 0.232 150 D C 1.241 177.450 176.300 -0.151 0.000 1.183 150 D CA 1.583 55.446 54.000 -0.229 0.000 0.647 150 D CB -0.979 39.714 40.800 -0.177 0.000 1.013 150 D HN 1.123 nan 8.370 nan 0.000 0.415 151 G N -0.959 107.764 108.800 -0.128 0.000 2.205 151 G HA2 -0.351 3.629 3.960 0.034 0.000 0.269 151 G HA3 -0.351 3.629 3.960 0.034 0.000 0.269 151 G C 0.431 175.291 174.900 -0.067 0.000 0.977 151 G CA 0.743 45.794 45.100 -0.082 0.000 0.652 151 G HN 0.725 nan 8.290 nan 0.000 0.539 152 S N 0.002 115.651 115.700 -0.084 0.000 2.451 152 S HA 0.487 4.977 4.470 0.034 0.000 0.301 152 S C 0.147 174.725 174.600 -0.036 0.000 1.116 152 S CA -0.538 57.626 58.200 -0.061 0.000 1.093 152 S CB 1.314 64.466 63.200 -0.079 0.000 1.017 152 S HN 0.381 nan 8.310 nan 0.000 0.482 153 E N 2.093 122.289 120.200 -0.007 0.000 2.384 153 E HA 0.158 4.528 4.350 0.034 0.000 0.266 153 E C -0.301 176.321 176.600 0.037 0.000 1.012 153 E CA -0.101 56.316 56.400 0.029 0.000 0.901 153 E CB 0.510 30.226 29.700 0.027 0.000 0.967 153 E HN 0.381 nan 8.360 nan 0.000 0.435 154 R N 3.033 123.583 120.500 0.084 0.000 2.502 154 R HA 0.140 4.500 4.340 0.034 0.000 0.300 154 R C -0.256 176.108 176.300 0.106 0.000 0.984 154 R CA -0.092 56.049 56.100 0.067 0.000 0.882 154 R CB 0.922 31.246 30.300 0.040 0.000 1.180 154 R HN 0.538 nan 8.270 nan 0.000 0.444 155 Q N 1.694 121.538 119.800 0.073 0.000 2.350 155 Q HA 0.186 4.547 4.340 0.034 0.000 0.225 155 Q C -0.249 175.778 176.000 0.044 0.000 0.878 155 Q CA -0.127 55.725 55.803 0.082 0.000 0.935 155 Q CB 0.548 29.332 28.738 0.076 0.000 1.099 155 Q HN 0.522 nan 8.270 nan 0.000 0.527 156 N N 0.345 119.058 118.700 0.021 0.000 2.475 156 N HA 0.175 4.936 4.740 0.034 0.000 0.267 156 N C 0.516 176.014 175.510 -0.021 0.000 1.169 156 N CA 1.415 54.469 53.050 0.007 0.000 0.947 156 N CB 0.649 39.142 38.487 0.010 0.000 1.061 156 N HN 0.308 nan 8.380 nan 0.000 0.466 157 G N 1.450 110.238 108.800 -0.019 0.000 2.141 157 G HA2 -0.213 3.767 3.960 0.034 0.000 0.242 157 G HA3 -0.213 3.767 3.960 0.034 0.000 0.242 157 G C -0.400 174.458 174.900 -0.070 0.000 0.982 157 G CA 0.241 45.314 45.100 -0.044 0.000 0.662 157 G HN 0.551 nan 8.290 nan 0.000 0.527 158 V N 1.453 121.347 119.914 -0.034 0.000 2.394 158 V HA 0.689 4.829 4.120 0.034 0.000 0.282 158 V C 0.568 176.696 176.094 0.057 0.000 1.031 158 V CA -0.507 61.790 62.300 -0.005 0.000 0.881 158 V CB 1.622 33.493 31.823 0.080 0.000 0.982 158 V HN 0.307 nan 8.190 nan 0.000 0.451 159 L N 5.390 126.654 121.223 0.068 0.000 2.362 159 L HA 0.634 4.994 4.340 0.034 0.000 0.275 159 L C -0.447 176.489 176.870 0.110 0.000 0.998 159 L CA -0.541 54.351 54.840 0.086 0.000 0.820 159 L CB 1.937 44.030 42.059 0.058 0.000 1.270 159 L HN 0.568 nan 8.230 nan 0.000 0.415 160 N N 1.520 120.296 118.700 0.126 0.000 2.284 160 N HA 0.556 5.316 4.740 0.034 0.000 0.300 160 N C -1.216 174.374 175.510 0.134 0.000 1.047 160 N CA -0.368 52.725 53.050 0.073 0.000 0.821 160 N CB 2.468 41.002 38.487 0.078 0.000 1.337 160 N HN 0.472 nan 8.380 nan 0.000 0.482 161 S N 0.799 116.510 115.700 0.018 0.000 2.541 161 S HA 0.589 5.079 4.470 0.034 0.000 0.271 161 S C -1.699 172.963 174.600 0.104 0.000 1.133 161 S CA -0.711 57.615 58.200 0.210 0.000 0.876 161 S CB 1.087 64.390 63.200 0.172 0.000 1.105 161 S HN 0.435 nan 8.310 nan 0.000 0.470 162 W N 2.275 123.663 121.300 0.146 0.000 2.647 162 W HA 0.395 5.069 4.660 0.024 0.000 0.353 162 W C 0.621 177.238 176.519 0.164 0.000 1.080 162 W CA -0.729 56.719 57.345 0.171 0.000 1.208 162 W CB 1.772 31.318 29.460 0.142 0.000 1.396 162 W HN 0.829 nan 8.180 nan 0.000 0.573 163 T N -1.325 113.468 114.554 0.398 0.000 2.788 163 T HA 0.178 4.548 4.350 0.034 0.000 0.280 163 T C 0.063 174.968 174.700 0.341 0.000 0.984 163 T CA -0.577 61.698 62.100 0.292 0.000 0.972 163 T CB 1.228 70.221 68.868 0.208 0.000 1.039 163 T HN 0.180 nan 8.240 nan 0.000 0.530 164 D N 0.160 120.695 120.400 0.224 0.000 2.411 164 D HA 0.144 4.805 4.640 0.034 0.000 0.251 164 D C 0.234 176.557 176.300 0.038 0.000 1.201 164 D CA -0.314 53.806 54.000 0.199 0.000 0.996 164 D CB 0.554 41.432 40.800 0.130 0.000 1.101 164 D HN 0.663 nan 8.370 nan 0.000 0.504 165 Q N 0.720 120.444 119.800 -0.126 0.000 2.311 165 Q HA 0.005 4.366 4.340 0.034 0.000 0.272 165 Q C -0.740 175.132 176.000 -0.214 0.000 1.012 165 Q CA -0.059 55.452 55.803 -0.486 0.000 0.891 165 Q CB 0.553 29.032 28.738 -0.432 0.000 1.201 165 Q HN 0.267 nan 8.270 nan 0.000 0.391 166 D N 1.459 121.725 120.400 -0.224 0.000 2.424 166 D HA 0.000 4.661 4.640 0.034 0.000 0.244 166 D C 0.298 176.558 176.300 -0.068 0.000 1.134 166 D CA 0.302 54.240 54.000 -0.103 0.000 0.881 166 D CB 0.925 41.670 40.800 -0.090 0.000 1.191 166 D HN 0.506 nan 8.370 nan 0.000 0.445 167 S N 2.475 118.159 115.700 -0.028 0.000 2.447 167 S HA -0.131 4.359 4.470 0.034 0.000 0.233 167 S C 1.616 176.211 174.600 -0.008 0.000 1.006 167 S CA 0.775 58.970 58.200 -0.007 0.000 0.957 167 S CB -0.079 63.126 63.200 0.010 0.000 0.773 167 S HN 0.636 nan 8.310 nan 0.000 0.507 168 K N 1.061 121.451 120.400 -0.016 0.000 2.329 168 K HA 0.065 4.405 4.320 0.034 0.000 0.198 168 K C 0.516 177.101 176.600 -0.025 0.000 1.085 168 K CA 1.271 57.551 56.287 -0.013 0.000 0.961 168 K CB -0.114 32.384 32.500 -0.003 0.000 0.971 168 K HN 0.323 nan 8.250 nan 0.000 0.502 169 D N -0.239 120.138 120.400 -0.038 0.000 2.433 169 D HA 0.126 4.786 4.640 0.034 0.000 0.211 169 D C -0.228 176.020 176.300 -0.086 0.000 1.114 169 D CA 0.007 53.977 54.000 -0.050 0.000 0.837 169 D CB 0.814 41.594 40.800 -0.033 0.000 0.984 169 D HN 0.094 nan 8.370 nan 0.000 0.505 170 S N -0.777 114.859 115.700 -0.106 0.000 3.476 170 S HA -0.190 4.300 4.470 0.034 0.000 0.309 170 S C 0.579 175.066 174.600 -0.187 0.000 1.222 170 S CA 1.065 59.173 58.200 -0.155 0.000 0.922 170 S CB -2.619 60.489 63.200 -0.154 0.000 1.023 170 S HN 0.828 nan 8.310 nan 0.000 0.591 171 T N -1.365 113.089 114.554 -0.167 0.000 2.897 171 T HA 0.750 5.120 4.350 0.034 0.000 0.278 171 T C -0.199 174.281 174.700 -0.366 0.000 0.981 171 T CA -0.620 61.401 62.100 -0.131 0.000 0.973 171 T CB 0.929 69.763 68.868 -0.057 0.000 1.092 171 T HN 0.174 nan 8.240 nan 0.000 0.543 172 Y N -0.761 119.365 120.300 -0.291 0.000 2.587 172 Y HA 0.660 5.226 4.550 0.026 0.000 0.337 172 Y C 0.585 176.055 175.900 -0.717 0.000 1.065 172 Y CA -0.812 57.029 58.100 -0.431 0.000 1.126 172 Y CB 2.466 40.641 38.460 -0.474 0.000 1.279 172 Y HN 0.768 nan 8.280 nan 0.000 0.489 173 S N 1.661 117.256 115.700 -0.176 0.000 2.632 173 S HA 0.831 5.321 4.470 0.034 0.000 0.289 173 S C -1.214 173.434 174.600 0.081 0.000 1.115 173 S CA -0.866 57.276 58.200 -0.098 0.000 0.889 173 S CB 1.918 65.156 63.200 0.063 0.000 1.116 173 S HN 0.567 nan 8.310 nan 0.000 0.486 174 M N -0.105 119.533 119.600 0.065 0.000 2.520 174 M HA 0.771 5.271 4.480 0.034 0.000 0.280 174 M C -1.038 175.268 176.300 0.009 0.000 1.232 174 M CA -0.635 54.560 55.300 -0.174 0.000 0.892 174 M CB 1.651 33.638 32.600 -1.022 0.000 1.728 174 M HN 0.473 nan 8.290 nan 0.000 0.475 175 S N 0.441 116.164 115.700 0.039 0.000 2.536 175 S HA 0.884 5.374 4.470 0.034 0.000 0.298 175 S C -0.867 173.758 174.600 0.042 0.000 1.083 175 S CA -0.540 57.761 58.200 0.169 0.000 0.995 175 S CB 1.784 65.121 63.200 0.227 0.000 1.058 175 S HN 1.040 nan 8.310 nan 0.000 0.488 176 S N 1.407 117.191 115.700 0.140 0.000 2.519 176 S HA 0.661 5.151 4.470 0.034 0.000 0.309 176 S C -0.999 173.847 174.600 0.410 0.000 1.100 176 S CA -0.441 57.901 58.200 0.236 0.000 1.059 176 S CB 0.939 64.290 63.200 0.251 0.000 1.008 176 S HN 0.810 nan 8.310 nan 0.000 0.478 177 T N 5.312 120.017 114.554 0.253 0.000 2.791 177 T HA 0.400 4.770 4.350 0.034 0.000 0.288 177 T C -0.852 173.796 174.700 -0.087 0.000 0.999 177 T CA -0.403 61.765 62.100 0.113 0.000 0.952 177 T CB 0.938 69.830 68.868 0.040 0.000 0.938 177 T HN 0.516 nan 8.240 nan 0.000 0.444 178 L N 4.395 125.373 121.223 -0.409 0.000 2.255 178 L HA 0.517 4.877 4.340 0.034 0.000 0.289 178 L C -0.164 176.487 176.870 -0.367 0.000 1.046 178 L CA 0.230 54.693 54.840 -0.628 0.000 0.816 178 L CB 0.576 41.815 42.059 -1.367 0.000 1.197 178 L HN 0.529 nan 8.230 nan 0.000 0.427 179 T N 6.612 121.033 114.554 -0.222 0.000 2.771 179 T HA 0.649 5.019 4.350 0.034 0.000 0.281 179 T C -0.089 174.544 174.700 -0.111 0.000 0.982 179 T CA -0.238 61.770 62.100 -0.154 0.000 0.978 179 T CB 0.733 69.540 68.868 -0.101 0.000 0.930 179 T HN 0.468 nan 8.240 nan 0.000 0.447 180 L N 1.819 122.986 121.223 -0.093 0.000 2.235 180 L HA 0.665 5.025 4.340 0.034 0.000 0.260 180 L C 0.917 177.784 176.870 -0.005 0.000 1.025 180 L CA -1.336 53.492 54.840 -0.020 0.000 0.836 180 L CB 1.667 43.753 42.059 0.044 0.000 1.395 180 L HN 0.601 nan 8.230 nan 0.000 0.443 181 T N -3.298 111.278 114.554 0.036 0.000 2.882 181 T HA 0.132 4.503 4.350 0.034 0.000 0.287 181 T C 0.835 175.581 174.700 0.076 0.000 1.014 181 T CA -0.623 61.500 62.100 0.038 0.000 1.049 181 T CB 1.336 70.228 68.868 0.041 0.000 1.001 181 T HN 0.658 nan 8.240 nan 0.000 0.525 182 K N 0.598 121.037 120.400 0.065 0.000 2.074 182 K HA -0.215 4.126 4.320 0.034 0.000 0.209 182 K C 1.232 177.915 176.600 0.138 0.000 1.048 182 K CA 1.981 58.337 56.287 0.114 0.000 0.926 182 K CB -0.461 32.083 32.500 0.073 0.000 0.713 182 K HN 0.649 nan 8.250 nan 0.000 0.444 183 D N 1.000 121.451 120.400 0.084 0.000 2.078 183 D HA -0.151 4.509 4.640 0.034 0.000 0.193 183 D C 1.898 178.235 176.300 0.061 0.000 0.990 183 D CA 1.330 55.364 54.000 0.056 0.000 0.827 183 D CB -0.233 40.586 40.800 0.031 0.000 0.975 183 D HN 0.391 nan 8.370 nan 0.000 0.451 184 E N -0.360 119.898 120.200 0.096 0.000 2.070 184 E HA -0.240 4.130 4.350 0.034 0.000 0.197 184 E C 2.101 178.837 176.600 0.227 0.000 1.004 184 E CA 0.965 57.450 56.400 0.141 0.000 0.805 184 E CB -0.301 29.515 29.700 0.194 0.000 0.744 184 E HN 0.340 nan 8.360 nan 0.000 0.451 185 Y N 1.940 122.320 120.300 0.133 0.000 2.165 185 Y HA -0.216 4.355 4.550 0.035 0.000 0.286 185 Y C 1.982 178.000 175.900 0.198 0.000 1.155 185 Y CA 1.538 59.746 58.100 0.181 0.000 1.164 185 Y CB 0.082 38.564 38.460 0.037 0.000 0.978 185 Y HN -0.065 nan 8.280 nan 0.000 0.513 186 E N 0.041 120.215 120.200 -0.044 0.000 2.285 186 E HA -0.110 4.261 4.350 0.034 0.000 0.194 186 E C 2.281 178.801 176.600 -0.134 0.000 0.997 186 E CA 0.522 56.842 56.400 -0.133 0.000 0.845 186 E CB -0.214 29.473 29.700 -0.022 0.000 0.782 186 E HN 0.539 nan 8.360 nan 0.000 0.491 187 R N -0.048 120.358 120.500 -0.156 0.000 2.081 187 R HA -0.069 4.291 4.340 0.034 0.000 0.235 187 R C 0.957 177.007 176.300 -0.417 0.000 1.131 187 R CA 1.038 56.944 56.100 -0.322 0.000 0.960 187 R CB 0.049 30.046 30.300 -0.506 0.000 0.856 187 R HN 0.231 nan 8.270 nan 0.000 0.436 188 H N -1.851 117.192 119.070 -0.046 0.000 2.615 188 H HA 0.188 4.764 4.556 0.034 0.000 0.346 188 H C 0.416 175.653 175.328 -0.150 0.000 1.200 188 H CA -0.506 55.467 56.048 -0.125 0.000 1.264 188 H CB 1.449 31.088 29.762 -0.206 0.000 1.699 188 H HN 0.053 nan 8.280 nan 0.000 0.567 189 N N -0.385 118.261 118.700 -0.090 0.000 2.557 189 N HA -0.067 4.693 4.740 0.034 0.000 0.217 189 N C -0.036 175.372 175.510 -0.170 0.000 1.062 189 N CA 0.255 53.255 53.050 -0.083 0.000 0.863 189 N CB 0.890 39.343 38.487 -0.057 0.000 1.390 189 N HN 0.371 nan 8.380 nan 0.000 0.445 190 S N 0.161 115.646 115.700 -0.359 0.000 2.437 190 S HA 0.479 4.969 4.470 0.034 0.000 0.305 190 S C -1.542 172.646 174.600 -0.687 0.000 1.109 190 S CA -0.497 57.479 58.200 -0.372 0.000 1.099 190 S CB 0.253 63.318 63.200 -0.225 0.000 1.004 190 S HN 0.144 nan 8.310 nan 0.000 0.475 191 Y N 2.294 122.346 120.300 -0.414 0.000 2.391 191 Y HA 0.502 5.073 4.550 0.034 0.000 0.341 191 Y C 0.428 176.221 175.900 -0.178 0.000 0.965 191 Y CA -0.618 57.300 58.100 -0.303 0.000 1.067 191 Y CB 2.544 40.697 38.460 -0.512 0.000 1.199 191 Y HN 0.547 nan 8.280 nan 0.000 0.450 192 T N 2.889 117.528 114.554 0.141 0.000 2.886 192 T HA 0.517 4.887 4.350 0.034 0.000 0.292 192 T C -0.970 173.680 174.700 -0.084 0.000 1.012 192 T CA -0.715 61.401 62.100 0.027 0.000 0.982 192 T CB 0.579 69.426 68.868 -0.034 0.000 1.018 192 T HN 0.778 nan 8.240 nan 0.000 0.451 193 c N 1.833 120.231 118.600 -0.337 0.000 2.493 193 c HA 0.907 5.497 4.570 0.034 0.000 0.326 193 c C -0.428 173.439 174.090 -0.372 0.000 1.200 193 c CA -0.906 55.029 56.329 -0.657 0.000 1.739 193 c CB 0.803 42.573 42.510 -1.233 0.000 2.300 193 c HN 1.038 nan 8.230 nan 0.000 0.500 194 E N 1.689 121.684 120.200 -0.342 0.000 2.241 194 E HA 0.638 5.008 4.350 0.034 0.000 0.263 194 E C -0.782 175.685 176.600 -0.222 0.000 0.882 194 E CA -0.393 55.876 56.400 -0.219 0.000 0.769 194 E CB 1.750 31.359 29.700 -0.153 0.000 1.185 194 E HN 1.135 nan 8.360 nan 0.000 0.415 195 A N 3.608 126.307 122.820 -0.202 0.000 2.305 195 A HA 0.702 5.042 4.320 0.034 0.000 0.322 195 A C -0.367 177.115 177.584 -0.170 0.000 1.187 195 A CA -0.266 51.641 52.037 -0.216 0.000 0.825 195 A CB 1.800 20.649 19.000 -0.253 0.000 1.164 195 A HN 0.621 nan 8.150 nan 0.000 0.498 204 I N 0.818 121.337 120.570 -0.085 0.000 2.416 204 I HA 0.310 4.500 4.170 0.034 0.000 0.288 204 I C 0.496 176.552 176.117 -0.102 0.000 1.051 204 I CA -0.393 60.856 61.300 -0.085 0.000 1.375 204 I CB 1.309 39.255 38.000 -0.090 0.000 1.407 204 I HN 0.019 nan 8.210 nan 0.000 0.516 205 V N 6.585 126.448 119.914 -0.084 0.000 2.680 205 V HA 0.594 4.735 4.120 0.034 0.000 0.309 205 V C -0.026 176.024 176.094 -0.074 0.000 1.052 205 V CA -0.874 61.372 62.300 -0.090 0.000 0.908 205 V CB 1.970 33.751 31.823 -0.071 0.000 1.001 205 V HN 0.533 nan 8.190 nan 0.000 0.431 206 K N 1.849 122.201 120.400 -0.081 0.000 2.464 206 K HA 0.786 5.127 4.320 0.034 0.000 0.253 206 K C -1.091 175.508 176.600 -0.001 0.000 0.933 206 K CA -0.467 55.798 56.287 -0.037 0.000 0.801 206 K CB 2.380 34.854 32.500 -0.044 0.000 1.271 206 K HN 0.706 nan 8.250 nan 0.000 0.430 207 S N 1.131 116.865 115.700 0.056 0.000 2.588 207 S HA 0.773 5.263 4.470 0.034 0.000 0.275 207 S C -1.452 173.278 174.600 0.217 0.000 1.130 207 S CA -0.762 57.487 58.200 0.081 0.000 0.855 207 S CB 1.030 64.232 63.200 0.003 0.000 1.116 207 S HN 0.469 nan 8.310 nan 0.000 0.472 208 F N -0.024 120.006 119.950 0.133 0.000 2.629 208 F HA 0.726 5.273 4.527 0.033 0.000 0.316 208 F C -0.905 174.995 175.800 0.167 0.000 1.081 208 F CA -1.135 56.943 58.000 0.131 0.000 0.954 208 F CB 0.876 39.959 39.000 0.138 0.000 1.337 208 F HN 0.438 nan 8.300 nan 0.000 0.474 209 N N 1.144 119.993 118.700 0.248 0.000 2.408 209 N HA 0.367 5.127 4.740 0.034 0.000 0.280 209 N C 0.547 176.256 175.510 0.333 0.000 1.002 209 N CA -0.933 52.214 53.050 0.161 0.000 0.907 209 N CB 2.214 40.757 38.487 0.093 0.000 1.161 209 N HN 0.691 nan 8.380 nan 0.000 0.488 210 R N 2.283 122.971 120.500 0.313 0.000 2.096 210 R HA -0.181 4.179 4.340 0.034 0.000 0.240 210 R C 0.355 176.764 176.300 0.181 0.000 1.139 210 R CA 1.988 58.278 56.100 0.317 0.000 0.952 210 R CB -0.121 30.246 30.300 0.112 0.000 0.854 210 R HN 0.783 nan 8.270 nan 0.000 0.436 211 N N 0.000 118.766 118.700 0.110 0.000 1.763 211 N HA 0.000 4.760 4.740 0.034 0.000 0.220 211 N CA 0.000 nan 53.050 nan 0.000 0.885 211 N CB 0.000 nan 38.487 nan 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667