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 2jix_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPSS LSASVGDRVT ITcRASQGIR NDLGWYQQKP GKAPKRLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTE FTLTISSLQP EDFATYYcLQ HNTYPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 0.000 176.294 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 I N 1.138 121.692 120.570 -0.027 0.000 2.441 2 I HA 0.181 4.353 4.170 0.003 0.000 0.287 2 I C -0.174 175.924 176.117 -0.032 0.000 1.049 2 I CA -0.303 60.979 61.300 -0.030 0.000 1.381 2 I CB 0.565 38.535 38.000 -0.049 0.000 1.409 2 I HN 0.009 nan 8.210 nan 0.000 0.523 3 Q N 6.329 126.121 119.800 -0.014 0.000 2.340 3 Q HA 0.424 4.765 4.340 0.003 0.000 0.259 3 Q C -0.994 175.004 176.000 -0.003 0.000 0.964 3 Q CA -0.797 55.003 55.803 -0.004 0.000 0.900 3 Q CB 1.529 30.274 28.738 0.011 0.000 1.228 3 Q HN 0.350 nan 8.270 nan 0.000 0.449 4 L N 2.418 123.633 121.223 -0.014 0.000 2.255 4 L HA 0.359 4.701 4.340 0.003 0.000 0.289 4 L C 0.223 177.109 176.870 0.025 0.000 1.046 4 L CA 0.113 54.941 54.840 -0.019 0.000 0.816 4 L CB 1.168 43.179 42.059 -0.080 0.000 1.197 4 L HN 0.505 nan 8.230 nan 0.000 0.427 5 T N 4.042 118.623 114.554 0.044 0.000 2.809 5 T HA 0.476 4.827 4.350 0.003 0.000 0.296 5 T C -0.192 174.559 174.700 0.086 0.000 1.015 5 T CA -0.558 61.580 62.100 0.063 0.000 0.954 5 T CB 0.410 69.310 68.868 0.054 0.000 0.950 5 T HN 0.595 nan 8.240 nan 0.000 0.450 6 Q N 2.463 122.323 119.800 0.100 0.000 2.260 6 Q HA 0.623 4.965 4.340 0.003 0.000 0.242 6 Q C -0.602 175.465 176.000 0.111 0.000 0.932 6 Q CA -0.687 55.197 55.803 0.136 0.000 0.891 6 Q CB 1.701 30.534 28.738 0.159 0.000 1.222 6 Q HN 0.624 nan 8.270 nan 0.000 0.453 7 S N 1.513 117.286 115.700 0.122 0.000 2.572 7 S HA 0.500 4.971 4.470 0.003 0.000 0.274 7 S C -2.573 172.074 174.600 0.077 0.000 1.150 7 S CA -1.411 56.841 58.200 0.085 0.000 0.944 7 S CB 1.278 64.523 63.200 0.076 0.000 1.071 7 S HN 0.369 nan 8.310 nan 0.000 0.479 8 P HA 0.198 nan 4.420 nan 0.000 0.273 8 P C 0.369 177.699 177.300 0.049 0.000 1.250 8 P CA -0.291 62.836 63.100 0.044 0.000 0.793 8 P CB 0.405 32.123 31.700 0.031 0.000 1.011 9 S N -1.285 114.441 115.700 0.044 0.000 2.383 9 S HA 0.010 4.481 4.470 0.003 0.000 0.227 9 S C 1.117 175.739 174.600 0.036 0.000 1.026 9 S CA 0.776 59.001 58.200 0.041 0.000 0.981 9 S CB -0.274 62.949 63.200 0.038 0.000 0.818 9 S HN 0.675 nan 8.310 nan 0.000 0.472 10 S N -0.289 115.434 115.700 0.039 0.000 2.588 10 S HA 0.688 5.160 4.470 0.003 0.000 0.269 10 S C -2.113 172.514 174.600 0.044 0.000 1.157 10 S CA -0.949 57.277 58.200 0.044 0.000 0.824 10 S CB 1.372 64.603 63.200 0.053 0.000 1.126 10 S HN 0.563 nan 8.310 nan 0.000 0.464 11 L N 0.232 121.487 121.223 0.053 0.000 2.582 11 L HA 0.936 5.278 4.340 0.003 0.000 0.257 11 L C -1.114 175.800 176.870 0.074 0.000 0.974 11 L CA -0.337 54.532 54.840 0.048 0.000 0.851 11 L CB 1.626 43.697 42.059 0.019 0.000 1.424 11 L HN 0.486 nan 8.230 nan 0.000 0.412 12 S N 1.108 116.852 115.700 0.072 0.000 2.532 12 S HA 0.984 5.456 4.470 0.003 0.000 0.299 12 S C -0.877 173.763 174.600 0.066 0.000 1.105 12 S CA 0.257 58.515 58.200 0.098 0.000 1.018 12 S CB 1.387 64.660 63.200 0.120 0.000 1.021 12 S HN 1.446 nan 8.310 nan 0.000 0.483 13 A N 2.754 125.612 122.820 0.063 0.000 2.574 13 A HA 0.753 5.075 4.320 0.003 0.000 0.297 13 A C -0.445 177.147 177.584 0.013 0.000 1.062 13 A CA -0.786 51.266 52.037 0.024 0.000 0.686 13 A CB 1.356 20.355 19.000 -0.002 0.000 1.285 13 A HN 0.956 nan 8.150 nan 0.000 0.403 14 S N 0.422 116.116 115.700 -0.010 0.000 2.610 14 S HA 0.543 5.015 4.470 0.003 0.000 0.273 14 S C 0.352 174.928 174.600 -0.040 0.000 1.274 14 S CA -0.709 57.470 58.200 -0.034 0.000 1.023 14 S CB 1.168 64.343 63.200 -0.042 0.000 0.962 14 S HN 1.064 nan 8.310 nan 0.000 0.523 15 V N 2.556 122.439 119.914 -0.052 0.000 2.752 15 V HA 0.301 4.422 4.120 0.003 0.000 0.306 15 V C 1.713 177.777 176.094 -0.050 0.000 1.099 15 V CA 1.926 64.197 62.300 -0.049 0.000 1.240 15 V CB -0.316 31.476 31.823 -0.052 0.000 0.887 15 V HN 1.427 nan 8.190 nan 0.000 0.499 16 G N 3.796 112.562 108.800 -0.056 0.000 2.336 16 G HA2 -0.233 3.729 3.960 0.003 0.000 0.233 16 G HA3 -0.233 3.729 3.960 0.003 0.000 0.233 16 G C -0.117 174.746 174.900 -0.062 0.000 1.053 16 G CA 0.185 45.250 45.100 -0.058 0.000 0.625 16 G HN 0.991 nan 8.290 nan 0.000 0.511 17 D N 0.217 120.583 120.400 -0.057 0.000 2.344 17 D HA 0.504 5.146 4.640 0.003 0.000 0.244 17 D C 0.605 176.859 176.300 -0.076 0.000 1.134 17 D CA -0.429 53.537 54.000 -0.058 0.000 0.930 17 D CB 0.615 41.388 40.800 -0.044 0.000 1.175 17 D HN 0.650 nan 8.370 nan 0.000 0.437 18 R N 0.787 121.241 120.500 -0.077 0.000 2.390 18 R HA 0.457 4.799 4.340 0.003 0.000 0.291 18 R C -1.433 174.806 176.300 -0.101 0.000 1.070 18 R CA -0.700 55.341 56.100 -0.098 0.000 1.014 18 R CB 0.651 30.899 30.300 -0.086 0.000 1.007 18 R HN 0.377 nan 8.270 nan 0.000 0.466 19 V N 3.798 123.631 119.914 -0.135 0.000 2.448 19 V HA 0.351 4.472 4.120 0.003 0.000 0.295 19 V C -0.328 175.665 176.094 -0.168 0.000 1.025 19 V CA -0.565 61.648 62.300 -0.145 0.000 0.859 19 V CB 1.965 33.682 31.823 -0.176 0.000 0.988 19 V HN 0.867 nan 8.190 nan 0.000 0.431 20 T N 6.237 120.711 114.554 -0.134 0.000 2.824 20 T HA 0.725 5.076 4.350 0.003 0.000 0.282 20 T C -0.700 173.934 174.700 -0.111 0.000 0.993 20 T CA -0.162 61.862 62.100 -0.127 0.000 0.967 20 T CB 0.839 69.658 68.868 -0.081 0.000 0.960 20 T HN 0.429 nan 8.240 nan 0.000 0.441 21 I N 3.093 123.580 120.570 -0.139 0.000 2.478 21 I HA 0.311 4.483 4.170 0.003 0.000 0.287 21 I C 0.203 176.362 176.117 0.070 0.000 1.042 21 I CA -0.691 60.568 61.300 -0.069 0.000 1.067 21 I CB 2.358 40.259 38.000 -0.164 0.000 1.233 21 I HN 0.492 nan 8.210 nan 0.000 0.431 22 T N 3.843 118.492 114.554 0.158 0.000 2.909 22 T HA 0.250 4.602 4.350 0.003 0.000 0.289 22 T C -0.598 174.321 174.700 0.364 0.000 1.005 22 T CA -0.378 61.867 62.100 0.242 0.000 1.084 22 T CB 1.351 70.306 68.868 0.145 0.000 0.975 22 T HN 0.654 nan 8.240 nan 0.000 0.509 23 c N 4.429 123.270 118.600 0.402 0.000 2.547 23 c HA 0.570 5.142 4.570 0.003 0.000 0.327 23 c C -0.042 174.208 174.090 0.267 0.000 1.076 23 c CA -0.837 55.654 56.329 0.269 0.000 1.390 23 c CB -0.553 42.013 42.510 0.092 0.000 1.918 23 c HN 0.977 nan 8.230 nan 0.000 0.438 24 R N 3.863 124.469 120.500 0.178 0.000 2.312 24 R HA 0.700 5.042 4.340 0.003 0.000 0.311 24 R C 0.028 176.399 176.300 0.118 0.000 1.004 24 R CA 0.009 56.199 56.100 0.151 0.000 0.902 24 R CB 1.272 31.629 30.300 0.095 0.000 1.073 24 R HN 0.871 nan 8.270 nan 0.000 0.457 25 A N 2.092 124.993 122.820 0.135 0.000 2.306 25 A HA 0.212 4.533 4.320 0.003 0.000 0.314 25 A C 1.055 178.673 177.584 0.057 0.000 1.164 25 A CA -0.327 51.764 52.037 0.089 0.000 0.822 25 A CB 1.175 20.255 19.000 0.132 0.000 1.130 25 A HN 0.969 nan 8.150 nan 0.000 0.496 26 S N 0.901 116.621 115.700 0.032 0.000 2.440 26 S HA -0.078 4.394 4.470 0.003 0.000 0.238 26 S C 0.600 175.215 174.600 0.024 0.000 1.010 26 S CA 1.370 59.585 58.200 0.024 0.000 0.972 26 S CB -0.527 62.682 63.200 0.015 0.000 0.774 26 S HN 1.077 nan 8.310 nan 0.000 0.501 27 Q N -1.379 118.438 119.800 0.028 0.000 2.633 27 Q HA 0.552 4.893 4.340 0.003 0.000 0.289 27 Q C -0.264 175.761 176.000 0.041 0.000 0.940 27 Q CA -0.875 54.945 55.803 0.028 0.000 0.785 27 Q CB 0.496 29.245 28.738 0.019 0.000 1.467 27 Q HN 0.151 nan 8.270 nan 0.000 0.401 28 G N 1.151 109.973 108.800 0.038 0.000 2.224 28 G HA2 0.295 4.257 3.960 0.003 0.000 0.239 28 G HA3 0.295 4.257 3.960 0.003 0.000 0.239 28 G C 0.460 175.395 174.900 0.060 0.000 1.240 28 G CA 0.235 45.365 45.100 0.050 0.000 0.896 28 G HN 0.758 nan 8.290 nan 0.000 0.496 29 I N -0.915 119.720 120.570 0.107 0.000 4.160 29 I HA 0.446 4.618 4.170 0.003 0.000 0.325 29 I C 0.847 177.020 176.117 0.093 0.000 1.455 29 I CA -1.027 60.311 61.300 0.064 0.000 1.142 29 I CB 0.436 38.428 38.000 -0.012 0.000 1.262 29 I HN 0.395 nan 8.210 nan 0.000 0.483 30 R N 3.758 124.338 120.500 0.132 0.000 3.038 30 R HA -0.306 4.036 4.340 0.003 0.000 0.242 30 R C 0.655 177.021 176.300 0.110 0.000 0.866 30 R CA 1.091 57.250 56.100 0.099 0.000 0.601 30 R CB -2.354 27.979 30.300 0.054 0.000 1.107 30 R HN 1.066 nan 8.270 nan 0.000 0.492 31 N N -1.370 117.459 118.700 0.214 0.000 2.936 31 N HA -0.212 4.530 4.740 0.003 0.000 0.236 31 N C -0.908 174.617 175.510 0.026 0.000 0.930 31 N CA 1.655 54.812 53.050 0.178 0.000 0.966 31 N CB -0.964 37.595 38.487 0.120 0.000 1.090 31 N HN 0.561 nan 8.380 nan 0.000 0.592 32 D N 0.855 121.186 120.400 -0.115 0.000 3.085 32 D HA 0.246 4.888 4.640 0.003 0.000 0.243 32 D C 0.106 175.985 176.300 -0.703 0.000 1.232 32 D CA 0.155 53.914 54.000 -0.403 0.000 0.913 32 D CB -0.032 40.474 40.800 -0.490 0.000 1.108 32 D HN 0.512 nan 8.370 nan 0.000 0.468 33 L N -0.853 120.122 121.223 -0.414 0.000 2.333 33 L HA 0.807 5.149 4.340 0.003 0.000 0.263 33 L C -0.399 176.308 176.870 -0.271 0.000 1.014 33 L CA -0.534 54.005 54.840 -0.502 0.000 0.820 33 L CB 2.310 43.824 42.059 -0.908 0.000 1.352 33 L HN 0.070 nan 8.230 nan 0.000 0.421 34 G N 1.017 109.639 108.800 -0.296 0.000 2.660 34 G HA2 0.541 4.503 3.960 0.003 0.000 0.294 34 G HA3 0.541 4.503 3.960 0.003 0.000 0.294 34 G C -2.606 172.120 174.900 -0.289 0.000 1.369 34 G CA -0.521 44.488 45.100 -0.151 0.000 0.912 34 G HN 0.603 nan 8.290 nan 0.000 0.479 35 W N 0.105 121.287 121.300 -0.196 0.000 2.656 35 W HA 0.663 5.325 4.660 0.003 0.000 0.327 35 W C -1.277 175.074 176.519 -0.281 0.000 1.041 35 W CA -0.657 56.653 57.345 -0.060 0.000 1.229 35 W CB 2.198 31.667 29.460 0.016 0.000 1.397 35 W HN 0.409 nan 8.180 nan 0.000 0.479 36 Y N 1.687 122.235 120.300 0.413 0.000 2.462 36 Y HA 0.362 4.913 4.550 0.002 0.000 0.346 36 Y C -0.132 175.855 175.900 0.145 0.000 0.976 36 Y CA -1.338 56.907 58.100 0.243 0.000 1.044 36 Y CB 2.207 40.818 38.460 0.252 0.000 1.230 36 Y HN 0.255 nan 8.280 nan 0.000 0.455 37 Q N 3.400 123.219 119.800 0.032 0.000 2.325 37 Q HA 0.309 4.650 4.340 0.003 0.000 0.270 37 Q C -1.576 174.288 176.000 -0.226 0.000 1.020 37 Q CA -0.804 54.761 55.803 -0.398 0.000 0.785 37 Q CB 1.928 30.273 28.738 -0.655 0.000 1.259 37 Q HN 0.868 nan 8.270 nan 0.000 0.452 38 Q N 4.572 124.242 119.800 -0.216 0.000 2.381 38 Q HA 0.327 4.669 4.340 0.003 0.000 0.263 38 Q C -1.178 174.724 176.000 -0.165 0.000 1.030 38 Q CA -0.461 55.286 55.803 -0.094 0.000 0.772 38 Q CB 1.108 29.888 28.738 0.069 0.000 1.232 38 Q HN 0.456 nan 8.270 nan 0.000 0.476 39 K N 4.717 125.042 120.400 -0.125 0.000 2.144 39 K HA 0.232 4.553 4.320 0.003 0.000 0.270 39 K C -1.755 174.825 176.600 -0.033 0.000 1.005 39 K CA -1.741 54.490 56.287 -0.093 0.000 0.932 39 K CB 1.003 33.486 32.500 -0.029 0.000 1.021 39 K HN 0.465 nan 8.250 nan 0.000 0.462 40 P HA -0.250 nan 4.420 nan 0.000 0.211 40 P C 0.666 177.989 177.300 0.037 0.000 0.948 40 P CA 1.515 64.652 63.100 0.061 0.000 1.010 40 P CB -0.133 31.661 31.700 0.157 0.000 0.737 41 G N 0.119 108.944 108.800 0.042 0.000 3.860 41 G HA2 0.263 4.225 3.960 0.003 0.000 0.269 41 G HA3 0.263 4.225 3.960 0.003 0.000 0.269 41 G C 0.139 175.045 174.900 0.010 0.000 1.112 41 G CA -0.033 45.081 45.100 0.023 0.000 1.674 41 G HN 0.081 nan 8.290 nan 0.000 0.628 42 K N -0.398 120.002 120.400 -0.001 0.000 2.555 42 K HA 0.614 4.936 4.320 0.003 0.000 0.279 42 K C -1.108 175.479 176.600 -0.021 0.000 0.986 42 K CA -0.759 55.523 56.287 -0.008 0.000 0.880 42 K CB 2.368 34.866 32.500 -0.004 0.000 1.474 42 K HN 0.185 nan 8.250 nan 0.000 0.433 43 A N 2.707 125.514 122.820 -0.021 0.000 2.276 43 A HA 0.520 4.841 4.320 0.003 0.000 0.300 43 A C -2.270 175.303 177.584 -0.018 0.000 1.235 43 A CA -1.275 50.744 52.037 -0.029 0.000 0.867 43 A CB -0.183 18.802 19.000 -0.025 0.000 1.137 43 A HN 0.281 nan 8.150 nan 0.000 0.527 44 P HA -0.069 nan 4.420 nan 0.000 0.265 44 P C -0.445 176.893 177.300 0.063 0.000 1.151 44 P CA 0.792 63.906 63.100 0.023 0.000 0.755 44 P CB 0.269 31.978 31.700 0.015 0.000 0.756 45 K N 2.898 123.327 120.400 0.049 0.000 2.156 45 K HA 0.393 4.714 4.320 0.003 0.000 0.254 45 K C 0.284 176.917 176.600 0.055 0.000 0.950 45 K CA -0.762 55.545 56.287 0.033 0.000 0.849 45 K CB 1.477 33.951 32.500 -0.044 0.000 1.100 45 K HN 0.306 nan 8.250 nan 0.000 0.434 46 R N 3.204 123.711 120.500 0.012 0.000 2.297 46 R HA 0.274 4.616 4.340 0.003 0.000 0.308 46 R C 0.440 176.643 176.300 -0.162 0.000 1.029 46 R CA -0.009 55.968 56.100 -0.205 0.000 0.929 46 R CB 0.358 30.568 30.300 -0.149 0.000 1.046 46 R HN 0.596 nan 8.270 nan 0.000 0.461 47 L N 3.743 124.851 121.223 -0.193 0.000 2.526 47 L HA 0.326 4.667 4.340 0.003 0.000 0.210 47 L C 0.381 177.242 176.870 -0.013 0.000 1.048 47 L CA 0.220 54.985 54.840 -0.125 0.000 0.852 47 L CB 0.249 42.185 42.059 -0.205 0.000 1.128 47 L HN 0.402 nan 8.230 nan 0.000 0.482 48 I N 0.692 121.272 120.570 0.016 0.000 2.439 48 I HA 0.267 4.439 4.170 0.003 0.000 0.285 48 I C -0.875 175.276 176.117 0.057 0.000 1.021 48 I CA -0.711 60.629 61.300 0.068 0.000 1.091 48 I CB 1.281 39.408 38.000 0.212 0.000 1.242 48 I HN 0.042 nan 8.210 nan 0.000 0.439 49 Y N 3.232 123.532 120.300 0.001 0.000 2.534 49 Y HA 0.767 5.319 4.550 0.003 0.000 0.329 49 Y C 0.912 176.846 175.900 0.057 0.000 1.154 49 Y CA -1.254 56.852 58.100 0.010 0.000 1.192 49 Y CB 1.023 39.486 38.460 0.005 0.000 1.275 49 Y HN 0.742 nan 8.280 nan 0.000 0.491 50 A N 1.186 124.110 122.820 0.174 0.000 2.596 50 A HA -0.005 4.316 4.320 0.003 0.000 0.300 50 A C 1.590 179.178 177.584 0.006 0.000 1.495 50 A CA 2.035 54.127 52.037 0.092 0.000 0.769 50 A CB -2.181 16.895 19.000 0.128 0.000 1.047 50 A HN 2.724 nan 8.150 nan 0.000 0.436 51 A N -2.917 119.914 122.820 0.019 0.000 2.617 51 A HA -0.244 4.078 4.320 0.003 0.000 0.236 51 A C 2.334 180.020 177.584 0.170 0.000 0.551 51 A CA 2.869 54.974 52.037 0.114 0.000 1.144 51 A CB -2.218 16.917 19.000 0.225 0.000 1.384 51 A HN 2.541 nan 8.150 nan 0.000 0.694 52 S N -2.224 113.504 115.700 0.046 0.000 2.653 52 S HA 0.528 4.999 4.470 0.003 0.000 0.259 52 S C 0.583 175.138 174.600 -0.076 0.000 1.076 52 S CA 1.284 59.500 58.200 0.026 0.000 1.051 52 S CB -0.144 63.077 63.200 0.035 0.000 0.994 52 S HN 1.870 nan 8.310 nan 0.000 0.552 53 S N 1.717 117.279 115.700 -0.231 0.000 2.565 53 S HA 0.605 5.077 4.470 0.003 0.000 0.274 53 S C -0.637 173.702 174.600 -0.435 0.000 1.309 53 S CA -0.581 57.379 58.200 -0.401 0.000 1.043 53 S CB 0.644 63.419 63.200 -0.710 0.000 0.939 53 S HN 0.475 nan 8.310 nan 0.000 0.504 54 L N 4.801 125.904 121.223 -0.199 0.000 2.272 54 L HA 0.509 4.851 4.340 0.003 0.000 0.289 54 L C -0.024 176.914 176.870 0.113 0.000 1.032 54 L CA -0.259 54.566 54.840 -0.025 0.000 0.810 54 L CB 1.344 43.418 42.059 0.025 0.000 1.205 54 L HN 0.813 nan 8.230 nan 0.000 0.422 55 Q N 2.531 122.434 119.800 0.172 0.000 2.369 55 Q HA 0.194 4.536 4.340 0.003 0.000 0.295 55 Q C -0.249 175.826 176.000 0.125 0.000 1.075 55 Q CA 0.543 56.472 55.803 0.210 0.000 0.941 55 Q CB 0.641 29.446 28.738 0.112 0.000 1.260 55 Q HN 0.804 nan 8.270 nan 0.000 0.417 56 S N 2.061 117.822 115.700 0.103 0.000 2.565 56 S HA 0.548 5.019 4.470 0.003 0.000 0.276 56 S C 1.065 175.695 174.600 0.049 0.000 1.326 56 S CA -0.271 57.971 58.200 0.070 0.000 1.045 56 S CB 1.231 64.464 63.200 0.054 0.000 0.918 56 S HN 1.318 nan 8.310 nan 0.000 0.505 57 G N 0.489 109.318 108.800 0.048 0.000 2.347 57 G HA2 -0.296 3.666 3.960 0.003 0.000 0.247 57 G HA3 -0.296 3.666 3.960 0.003 0.000 0.247 57 G C 0.249 175.180 174.900 0.052 0.000 1.037 57 G CA 0.088 45.213 45.100 0.043 0.000 0.622 57 G HN 1.841 nan 8.290 nan 0.000 0.521 58 V N 3.901 123.847 119.914 0.052 0.000 2.508 58 V HA 0.583 4.705 4.120 0.003 0.000 0.281 58 V C -1.119 175.063 176.094 0.146 0.000 1.041 58 V CA -1.369 60.971 62.300 0.066 0.000 1.016 58 V CB 0.805 32.616 31.823 -0.020 0.000 0.984 58 V HN 0.312 nan 8.190 nan 0.000 0.478 59 P HA 0.056 nan 4.420 nan 0.000 0.267 59 P C 0.843 178.270 177.300 0.211 0.000 1.201 59 P CA 0.453 63.668 63.100 0.192 0.000 0.775 59 P CB 0.668 32.486 31.700 0.197 0.000 0.854 60 S N 2.094 117.856 115.700 0.104 0.000 2.474 60 S HA -0.175 4.296 4.470 0.003 0.000 0.235 60 S C 1.736 176.346 174.600 0.017 0.000 0.997 60 S CA 0.502 58.742 58.200 0.067 0.000 0.949 60 S CB -0.723 62.495 63.200 0.031 0.000 0.766 60 S HN 0.625 nan 8.310 nan 0.000 0.517 61 R N 0.715 121.181 120.500 -0.057 0.000 2.127 61 R HA -0.012 4.330 4.340 0.003 0.000 0.238 61 R C -0.199 175.931 176.300 -0.283 0.000 1.134 61 R CA 0.660 56.636 56.100 -0.207 0.000 0.975 61 R CB -0.679 29.432 30.300 -0.315 0.000 0.865 61 R HN 0.429 nan 8.270 nan 0.000 0.447 62 F N 2.200 122.132 119.950 -0.030 0.000 2.443 62 F HA 0.198 4.726 4.527 0.002 0.000 0.353 62 F C 0.388 176.151 175.800 -0.061 0.000 1.101 62 F CA 0.115 58.085 58.000 -0.051 0.000 1.226 62 F CB 1.329 40.325 39.000 -0.006 0.000 1.140 62 F HN 0.149 nan 8.300 nan 0.000 0.557 63 S N 1.023 116.765 115.700 0.072 0.000 2.547 63 S HA 0.852 5.324 4.470 0.003 0.000 0.270 63 S C -0.779 173.787 174.600 -0.056 0.000 1.150 63 S CA -0.945 57.261 58.200 0.010 0.000 0.850 63 S CB 1.557 64.748 63.200 -0.016 0.000 1.118 63 S HN 0.952 nan 8.310 nan 0.000 0.461 64 G N 0.395 109.193 108.800 -0.003 0.000 2.591 64 G HA2 0.740 4.702 3.960 0.003 0.000 0.306 64 G HA3 0.740 4.702 3.960 0.003 0.000 0.306 64 G C -0.796 174.177 174.900 0.121 0.000 1.334 64 G CA -0.481 44.648 45.100 0.049 0.000 0.981 64 G HN 1.489 nan 8.290 nan 0.000 0.491 65 S N -0.268 115.534 115.700 0.170 0.000 2.618 65 S HA 0.977 5.448 4.470 0.003 0.000 0.277 65 S C -0.040 174.670 174.600 0.183 0.000 1.138 65 S CA -0.094 58.186 58.200 0.133 0.000 0.844 65 S CB 1.974 65.207 63.200 0.054 0.000 1.127 65 S HN 2.603 nan 8.310 nan 0.000 0.474 66 G N -0.056 108.786 108.800 0.071 0.000 2.381 66 G HA2 0.407 4.369 3.960 0.003 0.000 0.672 66 G HA3 0.407 4.369 3.960 0.003 0.000 0.672 66 G C -0.839 173.953 174.900 -0.180 0.000 1.324 66 G CA -0.222 44.799 45.100 -0.132 0.000 0.975 66 G HN 1.448 nan 8.290 nan 0.000 0.593 67 S N -1.354 114.060 115.700 -0.477 0.000 2.552 67 S HA 0.789 5.261 4.470 0.003 0.000 0.272 67 S C 0.991 175.355 174.600 -0.395 0.000 1.150 67 S CA 1.396 59.443 58.200 -0.254 0.000 0.849 67 S CB 1.094 64.250 63.200 -0.073 0.000 1.113 67 S HN 2.886 nan 8.310 nan 0.000 0.458 68 G N 2.200 110.943 108.800 -0.095 0.000 5.452 68 G HA2 -0.342 3.619 3.960 0.003 0.000 0.310 68 G HA3 -0.342 3.619 3.960 0.003 0.000 0.310 68 G C 1.050 175.951 174.900 0.002 0.000 1.392 68 G CA 1.843 46.924 45.100 -0.032 0.000 0.942 68 G HN 1.462 nan 8.290 nan 0.000 0.776 69 T N -0.348 114.084 114.554 -0.203 0.000 3.010 69 T HA 0.385 4.737 4.350 0.003 0.000 0.253 69 T C 0.387 175.035 174.700 -0.086 0.000 0.939 69 T CA 1.379 63.456 62.100 -0.039 0.000 0.910 69 T CB 0.288 69.142 68.868 -0.023 0.000 1.226 69 T HN 0.564 nan 8.240 nan 0.000 0.508 70 E N -0.041 119.914 120.200 -0.409 0.000 2.248 70 E HA 0.588 4.939 4.350 0.003 0.000 0.267 70 E C -1.759 174.527 176.600 -0.522 0.000 0.877 70 E CA -0.738 55.514 56.400 -0.245 0.000 0.759 70 E CB 1.375 31.014 29.700 -0.101 0.000 1.182 70 E HN 0.271 nan 8.360 nan 0.000 0.418 71 F N 0.240 120.264 119.950 0.123 0.000 2.613 71 F HA 0.504 5.032 4.527 0.002 0.000 0.314 71 F C -0.334 175.649 175.800 0.305 0.000 1.075 71 F CA -0.596 57.528 58.000 0.207 0.000 0.945 71 F CB 2.550 41.682 39.000 0.220 0.000 1.310 71 F HN 0.167 nan 8.300 nan 0.000 0.467 72 T N 2.107 116.951 114.554 0.484 0.000 2.991 72 T HA 0.482 4.834 4.350 0.003 0.000 0.303 72 T C -1.575 173.080 174.700 -0.076 0.000 1.015 72 T CA -0.450 61.779 62.100 0.214 0.000 1.007 72 T CB 1.758 70.667 68.868 0.069 0.000 1.034 72 T HN 0.490 nan 8.240 nan 0.000 0.446 73 L N 3.252 124.102 121.223 -0.621 0.000 2.275 73 L HA 0.706 5.048 4.340 0.003 0.000 0.288 73 L C -0.508 176.083 176.870 -0.464 0.000 1.046 73 L CA 0.368 54.648 54.840 -0.933 0.000 0.805 73 L CB 1.012 42.004 42.059 -1.779 0.000 1.193 73 L HN 0.794 nan 8.230 nan 0.000 0.426 74 T N 6.365 120.740 114.554 -0.300 0.000 2.906 74 T HA 0.502 4.853 4.350 0.003 0.000 0.302 74 T C -0.203 174.370 174.700 -0.213 0.000 1.002 74 T CA -0.153 61.816 62.100 -0.219 0.000 0.988 74 T CB 0.507 69.286 68.868 -0.150 0.000 0.972 74 T HN 0.398 nan 8.240 nan 0.000 0.447 75 I N 3.133 123.543 120.570 -0.266 0.000 2.301 75 I HA 0.164 4.336 4.170 0.003 0.000 0.292 75 I C 1.669 177.618 176.117 -0.279 0.000 1.046 75 I CA -0.398 60.680 61.300 -0.371 0.000 1.282 75 I CB 1.267 39.008 38.000 -0.431 0.000 1.409 75 I HN 0.742 nan 8.210 nan 0.000 0.484 76 S N 2.647 118.194 115.700 -0.255 0.000 2.436 76 S HA -0.016 4.455 4.470 0.003 0.000 0.228 76 S C 0.902 175.414 174.600 -0.147 0.000 1.014 76 S CA 0.154 58.253 58.200 -0.169 0.000 0.950 76 S CB 0.142 63.259 63.200 -0.138 0.000 0.784 76 S HN 0.571 nan 8.310 nan 0.000 0.504 77 S N 0.559 116.154 115.700 -0.174 0.000 2.511 77 S HA 0.418 4.890 4.470 0.003 0.000 0.233 77 S C -0.427 174.084 174.600 -0.149 0.000 1.104 77 S CA -0.772 57.349 58.200 -0.133 0.000 1.129 77 S CB 0.035 63.172 63.200 -0.106 0.000 1.159 77 S HN 0.463 nan 8.310 nan 0.000 0.451 78 L N 3.558 124.704 121.223 -0.129 0.000 2.535 78 L HA 0.077 4.419 4.340 0.003 0.000 0.301 78 L C 0.157 176.985 176.870 -0.069 0.000 1.275 78 L CA 0.611 55.390 54.840 -0.102 0.000 0.843 78 L CB 0.273 42.294 42.059 -0.063 0.000 1.094 78 L HN 0.612 nan 8.230 nan 0.000 0.532 79 Q N 2.063 121.844 119.800 -0.031 0.000 2.379 79 Q HA 0.282 4.624 4.340 0.003 0.000 0.278 79 Q C -1.921 174.102 176.000 0.039 0.000 1.068 79 Q CA -1.752 54.049 55.803 -0.002 0.000 0.816 79 Q CB 1.681 30.423 28.738 0.007 0.000 1.387 79 Q HN 0.225 nan 8.270 nan 0.000 0.413 80 P HA -0.264 nan 4.420 nan 0.000 0.217 80 P C 1.048 178.402 177.300 0.090 0.000 1.158 80 P CA 1.839 64.956 63.100 0.028 0.000 0.887 80 P CB 0.356 32.054 31.700 -0.004 0.000 0.792 81 E N -0.703 119.559 120.200 0.103 0.000 2.347 81 E HA -0.161 4.190 4.350 0.003 0.000 0.196 81 E C 0.756 177.486 176.600 0.217 0.000 1.008 81 E CA 1.057 57.546 56.400 0.148 0.000 0.852 81 E CB -1.132 28.636 29.700 0.114 0.000 0.783 81 E HN 0.231 nan 8.360 nan 0.000 0.505 82 D N 0.862 121.400 120.400 0.231 0.000 2.403 82 D HA -0.054 4.588 4.640 0.003 0.000 0.227 82 D C -0.022 176.501 176.300 0.372 0.000 0.995 82 D CA 0.203 54.400 54.000 0.328 0.000 0.928 82 D CB -0.742 40.206 40.800 0.248 0.000 0.887 82 D HN 0.227 nan 8.370 nan 0.000 0.529 83 F N 1.051 121.102 119.950 0.168 0.000 2.506 83 F HA 0.374 4.903 4.527 0.003 0.000 0.371 83 F C 0.207 176.101 175.800 0.156 0.000 1.078 83 F CA -0.417 57.677 58.000 0.156 0.000 1.195 83 F CB 0.211 39.257 39.000 0.077 0.000 1.099 83 F HN -0.053 nan 8.300 nan 0.000 0.548 84 A N 3.748 126.281 122.820 -0.479 0.000 2.552 84 A HA 0.673 4.994 4.320 0.003 0.000 0.308 84 A C -1.070 176.306 177.584 -0.346 0.000 1.114 84 A CA -0.764 50.956 52.037 -0.528 0.000 0.610 84 A CB 0.840 19.586 19.000 -0.424 0.000 1.402 84 A HN 0.533 nan 8.150 nan 0.000 0.563 85 T N 0.845 115.206 114.554 -0.323 0.000 2.812 85 T HA 0.633 4.984 4.350 0.003 0.000 0.282 85 T C -1.688 172.849 174.700 -0.272 0.000 0.990 85 T CA 0.153 62.131 62.100 -0.204 0.000 0.960 85 T CB 0.485 69.227 68.868 -0.210 0.000 0.948 85 T HN 0.357 nan 8.240 nan 0.000 0.438 86 Y N 1.859 122.034 120.300 -0.209 0.000 2.341 86 Y HA 0.551 5.102 4.550 0.002 0.000 0.337 86 Y C -0.438 175.445 175.900 -0.029 0.000 1.014 86 Y CA -1.078 57.021 58.100 -0.001 0.000 1.111 86 Y CB 1.084 39.598 38.460 0.090 0.000 1.194 86 Y HN 0.599 nan 8.280 nan 0.000 0.462 87 Y N 1.616 122.192 120.300 0.460 0.000 2.409 87 Y HA 0.489 5.040 4.550 0.002 0.000 0.343 87 Y C -0.294 175.801 175.900 0.325 0.000 0.973 87 Y CA -1.251 57.069 58.100 0.366 0.000 1.064 87 Y CB 1.547 40.170 38.460 0.272 0.000 1.207 87 Y HN 0.718 nan 8.280 nan 0.000 0.452 88 c N 4.414 123.100 118.600 0.144 0.000 2.264 88 c HA 0.795 5.367 4.570 0.003 0.000 0.324 88 c C -0.295 173.661 174.090 -0.224 0.000 1.267 88 c CA -1.068 55.005 56.329 -0.427 0.000 1.618 88 c CB -0.963 40.919 42.510 -1.046 0.000 2.278 88 c HN 0.872 nan 8.230 nan 0.000 0.499 89 L N 3.186 124.261 121.223 -0.245 0.000 2.440 89 L HA 0.725 5.067 4.340 0.003 0.000 0.262 89 L C -0.247 176.351 176.870 -0.455 0.000 1.072 89 L CA 0.197 54.735 54.840 -0.502 0.000 0.798 89 L CB 1.318 43.020 42.059 -0.595 0.000 1.307 89 L HN 0.931 nan 8.230 nan 0.000 0.475 90 Q N 1.146 120.669 119.800 -0.462 0.000 2.327 90 Q HA 0.212 4.553 4.340 0.003 0.000 0.265 90 Q C -1.753 174.030 176.000 -0.363 0.000 0.993 90 Q CA -0.454 55.093 55.803 -0.427 0.000 0.885 90 Q CB 1.192 29.702 28.738 -0.380 0.000 1.379 90 Q HN 0.979 nan 8.270 nan 0.000 0.408 91 H N 2.903 121.812 119.070 -0.269 0.000 2.492 91 H HA 0.258 4.816 4.556 0.003 0.000 0.264 91 H C 0.087 175.355 175.328 -0.099 0.000 1.150 91 H CA -0.382 55.495 56.048 -0.286 0.000 0.962 91 H CB 0.373 29.989 29.762 -0.243 0.000 1.766 91 H HN 0.659 nan 8.280 nan 0.000 0.589 92 N N 1.760 120.352 118.700 -0.179 0.000 2.109 92 N HA -0.066 4.676 4.740 0.003 0.000 0.188 92 N C -0.244 175.301 175.510 0.057 0.000 1.034 92 N CA 1.174 54.189 53.050 -0.059 0.000 0.846 92 N CB 0.420 38.855 38.487 -0.088 0.000 1.010 92 N HN 0.207 nan 8.380 nan 0.000 0.425 93 T N 1.318 115.890 114.554 0.030 0.000 2.833 93 T HA 0.268 4.620 4.350 0.003 0.000 0.297 93 T C -0.899 173.859 174.700 0.097 0.000 1.015 93 T CA -0.522 61.633 62.100 0.092 0.000 0.963 93 T CB 0.657 69.553 68.868 0.046 0.000 0.955 93 T HN 0.005 nan 8.240 nan 0.000 0.449 94 Y N 4.325 124.620 120.300 -0.007 0.000 2.788 94 Y HA 0.182 4.733 4.550 0.002 0.000 0.341 94 Y C -1.217 174.673 175.900 -0.017 0.000 1.258 94 Y CA -1.223 56.869 58.100 -0.013 0.000 1.503 94 Y CB 0.043 38.498 38.460 -0.008 0.000 1.325 94 Y HN 0.425 nan 8.280 nan 0.000 0.614 95 P HA 0.170 nan 4.420 nan 0.000 0.277 95 P C -2.758 174.403 177.300 -0.232 0.000 1.240 95 P CA -1.745 61.327 63.100 -0.047 0.000 0.798 95 P CB 0.570 32.263 31.700 -0.011 0.000 0.979 96 P HA 0.071 nan 4.420 nan 0.000 0.262 96 P C -0.320 176.779 177.300 -0.336 0.000 1.182 96 P CA 0.740 63.573 63.100 -0.446 0.000 0.761 96 P CB 0.029 31.409 31.700 -0.532 0.000 0.795 97 T N 3.196 117.554 114.554 -0.327 0.000 2.925 97 T HA 0.581 4.933 4.350 0.003 0.000 0.285 97 T C -0.033 174.457 174.700 -0.349 0.000 1.021 97 T CA -0.191 61.784 62.100 -0.209 0.000 1.042 97 T CB 0.600 69.395 68.868 -0.122 0.000 1.037 97 T HN 0.058 nan 8.240 nan 0.000 0.481 98 F N 0.008 119.883 119.950 -0.126 0.000 2.535 98 F HA 0.715 5.244 4.527 0.003 0.000 0.367 98 F C 1.170 176.952 175.800 -0.031 0.000 1.096 98 F CA -0.724 57.215 58.000 -0.102 0.000 1.088 98 F CB 0.797 39.719 39.000 -0.130 0.000 1.387 98 F HN 0.718 nan 8.300 nan 0.000 0.494 99 G N -0.816 108.156 108.800 0.287 0.000 2.491 99 G HA2 0.437 4.398 3.960 0.003 0.000 0.327 99 G HA3 0.437 4.398 3.960 0.003 0.000 0.327 99 G C -0.233 174.835 174.900 0.279 0.000 1.189 99 G CA -0.588 44.632 45.100 0.200 0.000 0.956 99 G HN 0.588 nan 8.290 nan 0.000 0.491 100 Q N -0.124 119.783 119.800 0.178 0.000 2.197 100 Q HA 0.262 4.604 4.340 0.003 0.000 0.207 100 Q C 1.268 177.374 176.000 0.177 0.000 0.984 100 Q CA 0.984 56.886 55.803 0.166 0.000 0.869 100 Q CB -0.440 28.354 28.738 0.094 0.000 0.906 100 Q HN 1.578 nan 8.270 nan 0.000 0.426 101 G N -0.969 107.850 108.800 0.032 0.000 2.784 101 G HA2 -0.046 3.916 3.960 0.003 0.000 0.686 101 G HA3 -0.046 3.916 3.960 0.003 0.000 0.686 101 G C -0.733 174.071 174.900 -0.160 0.000 1.156 101 G CA -0.470 44.397 45.100 -0.387 0.000 0.757 101 G HN 0.086 nan 8.290 nan 0.000 0.642 102 T N 3.003 117.501 114.554 -0.095 0.000 2.794 102 T HA 0.571 4.923 4.350 0.003 0.000 0.280 102 T C 0.287 174.989 174.700 0.004 0.000 0.987 102 T CA -0.506 61.594 62.100 0.000 0.000 0.993 102 T CB 1.631 70.536 68.868 0.061 0.000 0.939 102 T HN 0.639 nan 8.240 nan 0.000 0.449 103 K N 3.068 123.476 120.400 0.012 0.000 2.185 103 K HA 0.544 4.865 4.320 0.003 0.000 0.269 103 K C -0.691 175.953 176.600 0.073 0.000 0.987 103 K CA -0.668 55.635 56.287 0.026 0.000 0.865 103 K CB 0.986 33.503 32.500 0.027 0.000 1.090 103 K HN 0.511 nan 8.250 nan 0.000 0.450 104 V N 1.601 121.572 119.914 0.096 0.000 2.350 104 V HA 0.428 4.549 4.120 0.003 0.000 0.285 104 V C -0.398 175.885 176.094 0.315 0.000 1.014 104 V CA -0.904 61.483 62.300 0.144 0.000 0.831 104 V CB 1.176 33.045 31.823 0.078 0.000 1.000 104 V HN 0.888 nan 8.190 nan 0.000 0.433 105 E N 5.334 125.734 120.200 0.334 0.000 2.266 105 E HA 0.417 4.769 4.350 0.003 0.000 0.277 105 E C -0.690 176.066 176.600 0.260 0.000 1.018 105 E CA -1.005 55.641 56.400 0.409 0.000 0.840 105 E CB 1.571 31.470 29.700 0.332 0.000 1.082 105 E HN 0.732 nan 8.360 nan 0.000 0.395 106 I N 4.644 125.335 120.570 0.201 0.000 2.260 106 I HA 0.051 4.223 4.170 0.003 0.000 0.297 106 I C 0.217 176.366 176.117 0.054 0.000 1.143 106 I CA -0.529 60.824 61.300 0.089 0.000 1.271 106 I CB -0.581 37.429 38.000 0.016 0.000 1.461 106 I HN 0.533 nan 8.210 nan 0.000 0.530 107 K N 7.397 127.853 120.400 0.093 0.000 2.477 107 K HA -0.058 4.263 4.320 0.003 0.000 0.275 107 K C -0.013 176.467 176.600 -0.201 0.000 1.054 107 K CA 0.768 57.095 56.287 0.066 0.000 1.135 107 K CB 0.674 33.225 32.500 0.085 0.000 0.854 107 K HN 0.628 nan 8.250 nan 0.000 0.484 108 R N 2.346 122.468 120.500 -0.631 0.000 3.150 108 R HA 0.403 4.745 4.340 0.003 0.000 0.236 108 R C -0.964 175.012 176.300 -0.540 0.000 1.469 108 R CA -0.487 55.180 56.100 -0.721 0.000 1.045 108 R CB 1.309 30.976 30.300 -1.056 0.000 1.481 108 R HN 0.749 nan 8.270 nan 0.000 0.506 109 T N 1.027 115.360 114.554 -0.368 0.000 2.743 109 T HA 0.316 4.668 4.350 0.003 0.000 0.292 109 T C -0.147 174.524 174.700 -0.048 0.000 0.972 109 T CA -0.495 61.516 62.100 -0.149 0.000 0.967 109 T CB 0.287 69.102 68.868 -0.089 0.000 0.926 109 T HN 0.303 nan 8.240 nan 0.000 0.459 110 V N 3.997 123.958 119.914 0.077 0.000 2.901 110 V HA 0.297 4.419 4.120 0.003 0.000 0.290 110 V C 0.831 177.028 176.094 0.171 0.000 1.326 110 V CA 0.917 63.333 62.300 0.193 0.000 1.395 110 V CB -1.031 30.866 31.823 0.125 0.000 0.849 110 V HN 1.176 nan 8.190 nan 0.000 0.504 111 A N 4.194 127.180 122.820 0.277 0.000 2.513 111 A HA 0.836 5.157 4.320 0.003 0.000 0.296 111 A C -0.368 177.437 177.584 0.369 0.000 1.052 111 A CA -0.053 52.133 52.037 0.249 0.000 0.714 111 A CB 1.561 20.677 19.000 0.193 0.000 1.279 111 A HN 1.701 nan 8.150 nan 0.000 0.397 112 A N 3.323 126.306 122.820 0.272 0.000 2.306 112 A HA 0.882 5.203 4.320 0.003 0.000 0.314 112 A C -2.570 175.114 177.584 0.166 0.000 1.164 112 A CA -1.729 50.479 52.037 0.285 0.000 0.822 112 A CB 0.198 19.303 19.000 0.175 0.000 1.130 112 A HN 0.572 nan 8.150 nan 0.000 0.496 113 P HA 0.171 nan 4.420 nan 0.000 0.276 113 P C -0.466 176.799 177.300 -0.057 0.000 1.235 113 P CA -0.029 63.066 63.100 -0.007 0.000 0.772 113 P CB 0.877 32.362 31.700 -0.359 0.000 0.871 114 S N 2.042 117.746 115.700 0.007 0.000 2.443 114 S HA 0.171 4.643 4.470 0.003 0.000 0.284 114 S C 0.554 174.882 174.600 -0.454 0.000 1.206 114 S CA -0.499 57.610 58.200 -0.152 0.000 1.074 114 S CB -0.207 63.083 63.200 0.150 0.000 0.963 114 S HN 0.212 nan 8.310 nan 0.000 0.501 115 V N 5.103 124.605 119.914 -0.687 0.000 2.509 115 V HA 0.573 4.695 4.120 0.003 0.000 0.284 115 V C -0.382 175.119 176.094 -0.989 0.000 1.047 115 V CA -0.349 61.597 62.300 -0.589 0.000 0.952 115 V CB 0.235 31.847 31.823 -0.353 0.000 0.988 115 V HN 0.737 nan 8.190 nan 0.000 0.469 116 F N 3.855 123.822 119.950 0.029 0.000 2.619 116 F HA 0.657 5.185 4.527 0.003 0.000 0.308 116 F C -0.411 175.433 175.800 0.073 0.000 1.097 116 F CA -0.602 57.416 58.000 0.030 0.000 0.953 116 F CB 1.997 41.078 39.000 0.136 0.000 1.287 116 F HN 0.325 nan 8.300 nan 0.000 0.446 117 I N 2.287 122.942 120.570 0.142 0.000 2.533 117 I HA 0.548 4.720 4.170 0.003 0.000 0.290 117 I C -1.883 174.248 176.117 0.024 0.000 1.056 117 I CA -0.667 60.752 61.300 0.199 0.000 1.057 117 I CB 1.399 39.512 38.000 0.188 0.000 1.240 117 I HN 0.483 nan 8.210 nan 0.000 0.423 118 F N 8.508 128.536 119.950 0.130 0.000 2.403 118 F HA 0.539 5.068 4.527 0.003 0.000 0.355 118 F C -2.178 173.540 175.800 -0.136 0.000 1.119 118 F CA -2.197 55.796 58.000 -0.012 0.000 1.007 118 F CB 1.156 40.160 39.000 0.006 0.000 1.194 118 F HN 0.271 nan 8.300 nan 0.000 0.443 119 P HA 0.280 nan 4.420 nan 0.000 0.276 119 P C -2.663 174.433 177.300 -0.339 0.000 1.252 119 P CA -1.768 60.944 63.100 -0.647 0.000 0.802 119 P CB 0.042 30.937 31.700 -1.342 0.000 1.035 120 P HA 0.067 nan 4.420 nan 0.000 0.268 120 P C 0.244 177.431 177.300 -0.187 0.000 1.205 120 P CA 0.114 63.013 63.100 -0.335 0.000 0.771 120 P CB 0.210 31.537 31.700 -0.622 0.000 0.858 121 S N 1.588 117.215 115.700 -0.121 0.000 2.580 121 S HA 0.004 4.475 4.470 0.003 0.000 0.266 121 S C 0.934 175.512 174.600 -0.037 0.000 1.354 121 S CA -0.014 58.148 58.200 -0.064 0.000 1.008 121 S CB 0.123 63.294 63.200 -0.048 0.000 0.898 121 S HN 0.324 nan 8.310 nan 0.000 0.555 122 D N 1.190 121.583 120.400 -0.012 0.000 2.162 122 D HA -0.008 4.634 4.640 0.003 0.000 0.205 122 D C 1.720 178.022 176.300 0.002 0.000 0.964 122 D CA 0.791 54.797 54.000 0.009 0.000 0.847 122 D CB -0.307 40.503 40.800 0.017 0.000 0.988 122 D HN 0.765 nan 8.370 nan 0.000 0.480 123 E N 0.595 120.791 120.200 -0.006 0.000 2.267 123 E HA -0.198 4.153 4.350 0.003 0.000 0.197 123 E C 1.804 178.396 176.600 -0.013 0.000 0.998 123 E CA 0.690 57.085 56.400 -0.008 0.000 0.830 123 E CB 0.182 29.876 29.700 -0.011 0.000 0.751 123 E HN 0.326 nan 8.360 nan 0.000 0.491 124 Q N -0.002 119.784 119.800 -0.024 0.000 2.165 124 Q HA -0.024 4.317 4.340 0.003 0.000 0.197 124 Q C 2.145 178.130 176.000 -0.024 0.000 0.952 124 Q CA 0.225 56.008 55.803 -0.033 0.000 0.848 124 Q CB 0.152 28.855 28.738 -0.059 0.000 0.931 124 Q HN 0.272 nan 8.270 nan 0.000 0.470 125 L N 1.593 122.809 121.223 -0.013 0.000 2.633 125 L HA -0.110 4.232 4.340 0.003 0.000 0.235 125 L C 1.675 178.560 176.870 0.025 0.000 1.163 125 L CA 0.893 55.742 54.840 0.015 0.000 0.859 125 L CB -0.041 42.054 42.059 0.060 0.000 0.973 125 L HN 0.204 nan 8.230 nan 0.000 0.451 126 K N -1.773 118.635 120.400 0.013 0.000 2.410 126 K HA 0.106 4.427 4.320 0.003 0.000 0.200 126 K C 1.375 177.980 176.600 0.008 0.000 1.023 126 K CA 0.685 56.980 56.287 0.014 0.000 1.149 126 K CB 0.341 32.847 32.500 0.011 0.000 0.859 126 K HN 0.185 nan 8.250 nan 0.000 0.514 127 S N -1.165 114.537 115.700 0.004 0.000 2.807 127 S HA 0.360 4.831 4.470 0.003 0.000 0.247 127 S C 1.496 176.097 174.600 0.002 0.000 1.078 127 S CA 0.367 58.567 58.200 0.000 0.000 0.867 127 S CB 0.628 63.824 63.200 -0.007 0.000 0.797 127 S HN 0.402 nan 8.310 nan 0.000 0.515 128 G N 0.252 109.053 108.800 0.002 0.000 4.212 128 G HA2 0.266 4.227 3.960 0.003 0.000 0.199 128 G HA3 0.266 4.227 3.960 0.003 0.000 0.199 128 G C -0.094 174.809 174.900 0.005 0.000 0.986 128 G CA 0.457 45.560 45.100 0.005 0.000 0.985 128 G HN 0.599 nan 8.290 nan 0.000 0.378 129 T N 0.433 114.980 114.554 -0.011 0.000 2.901 129 T HA 0.783 5.135 4.350 0.003 0.000 0.293 129 T C -0.885 173.779 174.700 -0.060 0.000 1.084 129 T CA 0.178 62.263 62.100 -0.025 0.000 1.008 129 T CB 2.194 71.043 68.868 -0.032 0.000 1.170 129 T HN 1.122 nan 8.240 nan 0.000 0.509 130 A N 1.007 123.765 122.820 -0.102 0.000 2.374 130 A HA 0.758 5.079 4.320 0.003 0.000 0.305 130 A C -0.513 176.914 177.584 -0.262 0.000 1.053 130 A CA -0.714 51.191 52.037 -0.220 0.000 0.726 130 A CB 1.342 20.125 19.000 -0.361 0.000 1.229 130 A HN 0.615 nan 8.150 nan 0.000 0.431 131 S N 1.145 116.690 115.700 -0.257 0.000 2.530 131 S HA 0.536 5.007 4.470 0.003 0.000 0.322 131 S C -0.210 174.252 174.600 -0.230 0.000 1.085 131 S CA -0.529 57.537 58.200 -0.224 0.000 1.096 131 S CB 1.147 64.263 63.200 -0.140 0.000 0.988 131 S HN 1.087 nan 8.310 nan 0.000 0.466 132 V N 2.233 121.977 119.914 -0.283 0.000 2.407 132 V HA 0.706 4.828 4.120 0.003 0.000 0.278 132 V C -0.133 175.993 176.094 0.054 0.000 1.037 132 V CA -0.731 61.478 62.300 -0.150 0.000 0.900 132 V CB 0.884 32.601 31.823 -0.178 0.000 0.983 132 V HN 0.508 nan 8.190 nan 0.000 0.459 133 V N 3.701 123.828 119.914 0.356 0.000 2.513 133 V HA 0.492 4.614 4.120 0.003 0.000 0.299 133 V C -0.103 176.350 176.094 0.599 0.000 1.035 133 V CA -0.397 62.161 62.300 0.429 0.000 0.889 133 V CB 1.708 33.655 31.823 0.206 0.000 0.988 133 V HN 1.113 nan 8.190 nan 0.000 0.440 134 c N 6.618 125.519 118.600 0.502 0.000 2.346 134 c HA 0.736 5.308 4.570 0.003 0.000 0.326 134 c C -0.476 173.734 174.090 0.200 0.000 1.224 134 c CA -0.616 55.862 56.329 0.248 0.000 1.408 134 c CB 0.334 42.754 42.510 -0.150 0.000 2.089 134 c HN 0.874 nan 8.230 nan 0.000 0.456 135 L N 6.587 127.973 121.223 0.271 0.000 2.307 135 L HA 0.776 5.118 4.340 0.003 0.000 0.282 135 L C -1.151 175.827 176.870 0.181 0.000 1.051 135 L CA 0.107 55.098 54.840 0.252 0.000 0.804 135 L CB 1.139 43.414 42.059 0.360 0.000 1.197 135 L HN 0.584 nan 8.230 nan 0.000 0.431 136 L N 4.886 126.191 121.223 0.136 0.000 2.324 136 L HA 0.457 4.798 4.340 0.003 0.000 0.274 136 L C -0.426 176.622 176.870 0.296 0.000 1.012 136 L CA -0.120 54.746 54.840 0.043 0.000 0.859 136 L CB 0.834 42.716 42.059 -0.296 0.000 1.224 136 L HN 0.675 nan 8.230 nan 0.000 0.429 137 N N 3.176 122.058 118.700 0.303 0.000 2.419 137 N HA 0.289 5.031 4.740 0.003 0.000 0.264 137 N C -0.624 175.078 175.510 0.320 0.000 1.031 137 N CA -0.067 53.180 53.050 0.328 0.000 0.951 137 N CB 0.328 39.036 38.487 0.367 0.000 1.101 137 N HN 0.418 nan 8.380 nan 0.000 0.488 138 N N 2.144 120.998 118.700 0.257 0.000 2.573 138 N HA -0.207 4.535 4.740 0.003 0.000 0.275 138 N C -1.621 174.020 175.510 0.219 0.000 1.208 138 N CA 0.997 54.128 53.050 0.134 0.000 0.688 138 N CB -1.602 36.948 38.487 0.105 0.000 0.882 138 N HN 0.525 nan 8.380 nan 0.000 0.548 139 F N -1.278 118.709 119.950 0.061 0.000 2.603 139 F HA 0.815 5.344 4.527 0.003 0.000 0.317 139 F C -0.645 175.308 175.800 0.254 0.000 1.066 139 F CA -1.342 56.707 58.000 0.082 0.000 0.941 139 F CB 1.546 40.418 39.000 -0.213 0.000 1.291 139 F HN 0.075 nan 8.300 nan 0.000 0.472 140 Y N 2.352 122.875 120.300 0.370 0.000 2.457 140 Y HA 0.601 5.153 4.550 0.003 0.000 0.343 140 Y C -2.754 173.407 175.900 0.435 0.000 0.994 140 Y CA -2.204 56.090 58.100 0.323 0.000 1.031 140 Y CB 2.796 41.333 38.460 0.129 0.000 1.246 140 Y HN 0.419 nan 8.280 nan 0.000 0.449 141 P HA 0.287 nan 4.420 nan 0.000 0.329 141 P C 0.160 177.475 177.300 0.025 0.000 1.319 141 P CA -0.070 62.777 63.100 -0.422 0.000 0.742 141 P CB 0.917 32.448 31.700 -0.281 0.000 1.564 142 R N -0.817 119.540 120.500 -0.237 0.000 2.100 142 R HA 0.015 4.357 4.340 0.003 0.000 0.220 142 R C 0.017 176.320 176.300 0.005 0.000 1.091 142 R CA 0.641 56.507 56.100 -0.390 0.000 0.986 142 R CB -0.298 29.485 30.300 -0.862 0.000 0.888 142 R HN 0.401 nan 8.270 nan 0.000 0.444 143 E N 0.780 120.993 120.200 0.020 0.000 2.341 143 E HA 0.143 4.495 4.350 0.003 0.000 0.256 143 E C -1.144 175.551 176.600 0.159 0.000 1.125 143 E CA 0.386 56.818 56.400 0.053 0.000 0.939 143 E CB 1.157 30.864 29.700 0.011 0.000 0.991 143 E HN 0.308 nan 8.360 nan 0.000 0.458 144 A N 3.785 126.662 122.820 0.095 0.000 2.465 144 A HA 0.521 4.843 4.320 0.003 0.000 0.292 144 A C -0.790 176.774 177.584 -0.033 0.000 1.041 144 A CA -0.870 51.185 52.037 0.030 0.000 0.718 144 A CB 1.179 20.073 19.000 -0.177 0.000 1.266 144 A HN 0.381 nan 8.150 nan 0.000 0.403 145 K N 1.211 121.586 120.400 -0.043 0.000 2.164 145 K HA 0.728 5.049 4.320 0.003 0.000 0.258 145 K C -1.431 175.120 176.600 -0.082 0.000 0.951 145 K CA -0.501 55.759 56.287 -0.045 0.000 0.844 145 K CB 1.831 34.316 32.500 -0.026 0.000 1.099 145 K HN 0.453 nan 8.250 nan 0.000 0.435 146 V N 5.609 125.477 119.914 -0.077 0.000 2.445 146 V HA 0.150 4.272 4.120 0.003 0.000 0.283 146 V C -0.837 175.192 176.094 -0.108 0.000 1.014 146 V CA -0.932 61.287 62.300 -0.134 0.000 0.852 146 V CB 1.331 33.062 31.823 -0.153 0.000 1.021 146 V HN 0.758 nan 8.190 nan 0.000 0.435 147 Q N 3.286 123.016 119.800 -0.117 0.000 2.290 147 Q HA 0.392 4.733 4.340 0.003 0.000 0.259 147 Q C -1.232 174.719 176.000 -0.081 0.000 0.941 147 Q CA -0.576 55.204 55.803 -0.038 0.000 0.912 147 Q CB 1.791 30.525 28.738 -0.007 0.000 1.244 147 Q HN 0.620 nan 8.270 nan 0.000 0.441 148 W N 2.847 124.156 121.300 0.016 0.000 2.251 148 W HA 0.327 4.989 4.660 0.003 0.000 0.329 148 W C 0.162 176.682 176.519 0.002 0.000 1.234 148 W CA -0.200 57.162 57.345 0.029 0.000 1.228 148 W CB 1.095 30.586 29.460 0.053 0.000 1.135 148 W HN 0.506 nan 8.180 nan 0.000 0.576 149 K N 0.968 121.525 120.400 0.261 0.000 2.615 149 K HA 0.557 4.878 4.320 0.003 0.000 0.249 149 K C -1.651 174.966 176.600 0.029 0.000 0.977 149 K CA -0.907 55.442 56.287 0.104 0.000 0.833 149 K CB 1.115 33.633 32.500 0.030 0.000 1.208 149 K HN 0.183 nan 8.250 nan 0.000 0.443 150 V N 2.689 122.554 119.914 -0.081 0.000 2.385 150 V HA 0.086 4.208 4.120 0.003 0.000 0.269 150 V C -0.475 175.437 176.094 -0.305 0.000 1.043 150 V CA -0.289 61.816 62.300 -0.325 0.000 0.906 150 V CB 0.315 31.858 31.823 -0.466 0.000 0.995 150 V HN 0.930 nan 8.190 nan 0.000 0.467 151 D N 3.745 123.964 120.400 -0.303 0.000 2.735 151 D HA -0.234 4.407 4.640 0.003 0.000 0.235 151 D C 0.658 176.895 176.300 -0.105 0.000 1.175 151 D CA 1.185 55.081 54.000 -0.172 0.000 0.683 151 D CB -1.569 39.165 40.800 -0.110 0.000 1.008 151 D HN 0.963 nan 8.370 nan 0.000 0.416 152 N N -1.342 117.304 118.700 -0.090 0.000 2.707 152 N HA -0.262 4.479 4.740 0.003 0.000 0.253 152 N C -1.038 174.444 175.510 -0.046 0.000 0.998 152 N CA 1.234 54.251 53.050 -0.055 0.000 0.751 152 N CB -0.442 38.019 38.487 -0.043 0.000 0.920 152 N HN 0.650 nan 8.380 nan 0.000 0.539 153 A N 0.738 123.525 122.820 -0.055 0.000 2.335 153 A HA 0.630 4.952 4.320 0.003 0.000 0.304 153 A C 0.353 177.926 177.584 -0.019 0.000 1.118 153 A CA -0.807 51.206 52.037 -0.041 0.000 0.757 153 A CB 0.772 19.737 19.000 -0.059 0.000 1.188 153 A HN 0.312 nan 8.150 nan 0.000 0.460 154 L N 0.706 121.930 121.223 0.001 0.000 2.424 154 L HA -0.003 4.338 4.340 0.003 0.000 0.274 154 L C 1.251 178.144 176.870 0.038 0.000 1.284 154 L CA 0.145 55.002 54.840 0.027 0.000 0.819 154 L CB 0.124 42.195 42.059 0.020 0.000 1.081 154 L HN 0.702 nan 8.230 nan 0.000 0.577 155 Q N -0.980 118.858 119.800 0.064 0.000 2.143 155 Q HA 0.129 4.470 4.340 0.003 0.000 0.242 155 Q C 1.276 177.306 176.000 0.051 0.000 0.790 155 Q CA 0.520 56.363 55.803 0.067 0.000 0.954 155 Q CB 1.056 29.874 28.738 0.133 0.000 1.155 155 Q HN 0.838 nan 8.270 nan 0.000 0.474 156 S N 0.229 115.958 115.700 0.048 0.000 4.149 156 S HA -0.270 4.201 4.470 0.003 0.000 0.536 156 S C 0.972 175.596 174.600 0.039 0.000 1.562 156 S CA 2.266 60.488 58.200 0.037 0.000 3.928 156 S CB -1.166 62.048 63.200 0.024 0.000 1.486 156 S HN 0.605 nan 8.310 nan 0.000 0.455 157 G N 1.147 109.965 108.800 0.029 0.000 4.613 157 G HA2 0.524 4.486 3.960 0.003 0.000 0.232 157 G HA3 0.524 4.486 3.960 0.003 0.000 0.232 157 G C -0.258 174.649 174.900 0.011 0.000 0.947 157 G CA 0.541 45.656 45.100 0.024 0.000 0.715 157 G HN 0.672 nan 8.290 nan 0.000 0.518 158 N N -1.045 117.656 118.700 0.003 0.000 2.143 158 N HA 0.166 4.908 4.740 0.003 0.000 0.222 158 N C 0.610 176.087 175.510 -0.056 0.000 1.264 158 N CA 0.293 53.327 53.050 -0.027 0.000 0.897 158 N CB 0.838 39.302 38.487 -0.039 0.000 1.092 158 N HN 0.230 nan 8.380 nan 0.000 0.516 159 S N -1.213 114.472 115.700 -0.024 0.000 2.677 159 S HA 0.584 5.056 4.470 0.003 0.000 0.304 159 S C -0.874 173.752 174.600 0.042 0.000 1.108 159 S CA -0.728 57.462 58.200 -0.017 0.000 0.944 159 S CB 2.308 65.519 63.200 0.018 0.000 1.127 159 S HN 0.165 nan 8.310 nan 0.000 0.511 160 Q N -0.218 119.618 119.800 0.061 0.000 2.345 160 Q HA 0.432 4.774 4.340 0.003 0.000 0.275 160 Q C -1.651 174.403 176.000 0.090 0.000 1.063 160 Q CA -0.423 55.418 55.803 0.063 0.000 0.819 160 Q CB 2.404 31.162 28.738 0.034 0.000 1.356 160 Q HN 0.809 nan 8.270 nan 0.000 0.418 161 E N 0.590 120.838 120.200 0.081 0.000 2.202 161 E HA 0.540 4.892 4.350 0.003 0.000 0.272 161 E C -1.324 175.315 176.600 0.066 0.000 0.951 161 E CA -0.559 55.892 56.400 0.085 0.000 0.813 161 E CB 2.153 31.899 29.700 0.077 0.000 1.151 161 E HN 0.321 nan 8.360 nan 0.000 0.398 162 S N 2.005 117.748 115.700 0.071 0.000 2.736 162 S HA 0.320 4.791 4.470 0.003 0.000 0.285 162 S C -1.296 173.348 174.600 0.074 0.000 1.163 162 S CA -0.731 57.506 58.200 0.061 0.000 1.025 162 S CB 1.336 64.566 63.200 0.050 0.000 1.030 162 S HN 0.313 nan 8.310 nan 0.000 0.486 163 V N 4.308 124.263 119.914 0.069 0.000 2.612 163 V HA 0.719 4.840 4.120 0.003 0.000 0.301 163 V C 0.533 176.675 176.094 0.081 0.000 1.046 163 V CA -0.059 62.290 62.300 0.081 0.000 0.946 163 V CB 1.700 33.553 31.823 0.050 0.000 1.003 163 V HN 0.992 nan 8.190 nan 0.000 0.459 164 T N 3.935 118.546 114.554 0.094 0.000 2.788 164 T HA 0.300 4.652 4.350 0.003 0.000 0.287 164 T C -0.002 174.787 174.700 0.148 0.000 1.007 164 T CA -0.295 61.860 62.100 0.093 0.000 1.005 164 T CB 0.481 69.382 68.868 0.055 0.000 1.012 164 T HN 0.888 nan 8.240 nan 0.000 0.530 165 E N 1.654 121.930 120.200 0.127 0.000 2.277 165 E HA 0.162 4.514 4.350 0.003 0.000 0.274 165 E C -0.100 176.416 176.600 -0.139 0.000 1.022 165 E CA -0.487 56.002 56.400 0.150 0.000 0.853 165 E CB 0.901 30.787 29.700 0.311 0.000 1.086 165 E HN 0.582 nan 8.360 nan 0.000 0.397 166 Q N 1.617 121.060 119.800 -0.595 0.000 2.348 166 Q HA -0.143 4.199 4.340 0.003 0.000 0.331 166 Q C -0.603 175.005 176.000 -0.653 0.000 1.099 166 Q CA 0.504 55.682 55.803 -1.042 0.000 1.021 166 Q CB 0.397 28.214 28.738 -1.535 0.000 1.166 166 Q HN 0.366 nan 8.270 nan 0.000 0.393 167 D N 0.713 120.836 120.400 -0.462 0.000 2.424 167 D HA -0.008 4.634 4.640 0.003 0.000 0.244 167 D C 0.482 176.695 176.300 -0.145 0.000 1.134 167 D CA 0.431 54.294 54.000 -0.229 0.000 0.881 167 D CB 0.948 41.639 40.800 -0.182 0.000 1.191 167 D HN 0.423 nan 8.370 nan 0.000 0.445 168 S N 1.932 117.609 115.700 -0.039 0.000 2.447 168 S HA -0.065 4.407 4.470 0.003 0.000 0.233 168 S C 1.368 175.968 174.600 0.001 0.000 1.006 168 S CA 0.952 59.166 58.200 0.022 0.000 0.957 168 S CB 0.083 63.316 63.200 0.055 0.000 0.773 168 S HN 0.415 nan 8.310 nan 0.000 0.507 169 K N 0.259 120.643 120.400 -0.026 0.000 2.273 169 K HA 0.070 4.391 4.320 0.003 0.000 0.206 169 K C 0.885 177.458 176.600 -0.045 0.000 1.072 169 K CA 1.146 57.419 56.287 -0.024 0.000 0.953 169 K CB 0.076 32.567 32.500 -0.015 0.000 1.043 169 K HN 0.358 nan 8.250 nan 0.000 0.477 170 D N -0.861 119.500 120.400 -0.064 0.000 2.402 170 D HA 0.098 4.739 4.640 0.003 0.000 0.216 170 D C -0.424 175.803 176.300 -0.122 0.000 1.128 170 D CA -0.194 53.761 54.000 -0.075 0.000 0.833 170 D CB 0.816 41.587 40.800 -0.048 0.000 0.971 170 D HN -0.186 nan 8.370 nan 0.000 0.503 171 S N -0.283 115.319 115.700 -0.163 0.000 3.521 171 S HA -0.188 4.284 4.470 0.003 0.000 0.362 171 S C 0.223 174.649 174.600 -0.289 0.000 1.044 171 S CA 1.114 59.166 58.200 -0.246 0.000 1.091 171 S CB -2.056 61.014 63.200 -0.217 0.000 0.908 171 S HN 0.819 nan 8.310 nan 0.000 0.473 172 T N -1.507 112.861 114.554 -0.310 0.000 2.924 172 T HA 0.765 5.116 4.350 0.003 0.000 0.291 172 T C -0.415 173.957 174.700 -0.547 0.000 1.045 172 T CA -0.829 61.069 62.100 -0.337 0.000 1.015 172 T CB 1.214 70.006 68.868 -0.126 0.000 1.103 172 T HN 0.098 nan 8.240 nan 0.000 0.496 173 Y N 0.210 120.215 120.300 -0.492 0.000 2.432 173 Y HA 0.663 5.215 4.550 0.003 0.000 0.322 173 Y C 0.817 176.267 175.900 -0.751 0.000 1.246 173 Y CA -0.709 57.000 58.100 -0.653 0.000 1.268 173 Y CB 1.704 39.648 38.460 -0.861 0.000 1.276 173 Y HN 0.760 nan 8.280 nan 0.000 0.499 174 S N 1.585 117.194 115.700 -0.151 0.000 2.541 174 S HA 0.624 5.096 4.470 0.003 0.000 0.280 174 S C -1.916 172.854 174.600 0.283 0.000 1.112 174 S CA -0.642 57.661 58.200 0.171 0.000 0.925 174 S CB 1.946 65.222 63.200 0.127 0.000 1.067 174 S HN 0.468 nan 8.310 nan 0.000 0.479 175 L N 2.186 123.671 121.223 0.436 0.000 2.386 175 L HA 0.857 5.199 4.340 0.003 0.000 0.271 175 L C -0.740 176.231 176.870 0.168 0.000 0.993 175 L CA -0.072 54.930 54.840 0.271 0.000 0.819 175 L CB 2.072 44.302 42.059 0.284 0.000 1.294 175 L HN 0.659 nan 8.230 nan 0.000 0.414 176 S N 2.892 118.670 115.700 0.130 0.000 2.756 176 S HA 0.716 5.188 4.470 0.003 0.000 0.303 176 S C -0.686 173.994 174.600 0.133 0.000 1.135 176 S CA -0.115 58.158 58.200 0.121 0.000 1.066 176 S CB 0.617 63.869 63.200 0.087 0.000 1.008 176 S HN 0.967 nan 8.310 nan 0.000 0.482 177 S N 3.457 119.268 115.700 0.185 0.000 2.578 177 S HA 0.741 5.213 4.470 0.003 0.000 0.283 177 S C -0.413 174.376 174.600 0.316 0.000 1.195 177 S CA -0.550 57.804 58.200 0.256 0.000 1.050 177 S CB 1.266 64.674 63.200 0.346 0.000 1.012 177 S HN 0.666 nan 8.310 nan 0.000 0.511 178 T N 3.220 117.896 114.554 0.202 0.000 2.892 178 T HA 0.352 4.704 4.350 0.003 0.000 0.311 178 T C -0.443 174.214 174.700 -0.072 0.000 1.033 178 T CA -0.476 61.673 62.100 0.082 0.000 0.991 178 T CB 0.566 69.450 68.868 0.026 0.000 0.981 178 T HN 0.705 nan 8.240 nan 0.000 0.457 179 L N 4.805 125.826 121.223 -0.335 0.000 2.325 179 L HA 0.432 4.773 4.340 0.003 0.000 0.284 179 L C 0.102 176.750 176.870 -0.369 0.000 1.089 179 L CA -0.108 54.379 54.840 -0.588 0.000 0.836 179 L CB 0.337 41.539 42.059 -1.428 0.000 1.184 179 L HN 0.709 nan 8.230 nan 0.000 0.444 180 T N 4.037 118.455 114.554 -0.226 0.000 2.770 180 T HA 0.577 4.929 4.350 0.003 0.000 0.297 180 T C -0.360 174.271 174.700 -0.116 0.000 0.997 180 T CA -0.622 61.386 62.100 -0.153 0.000 0.949 180 T CB 0.817 69.627 68.868 -0.096 0.000 0.941 180 T HN 0.415 nan 8.240 nan 0.000 0.457 181 L N 2.767 123.929 121.223 -0.102 0.000 2.401 181 L HA 0.545 4.887 4.340 0.003 0.000 0.266 181 L C 0.623 177.497 176.870 0.006 0.000 0.991 181 L CA -1.153 53.672 54.840 -0.025 0.000 0.818 181 L CB 2.524 44.599 42.059 0.026 0.000 1.321 181 L HN 0.877 nan 8.230 nan 0.000 0.413 182 S N 1.087 116.810 115.700 0.038 0.000 2.573 182 S HA 0.041 4.512 4.470 0.003 0.000 0.277 182 S C 0.921 175.579 174.600 0.097 0.000 1.346 182 S CA -0.385 57.844 58.200 0.048 0.000 1.034 182 S CB 1.325 64.552 63.200 0.044 0.000 0.879 182 S HN 0.781 nan 8.310 nan 0.000 0.528 183 K N 1.791 122.241 120.400 0.084 0.000 2.001 183 K HA -0.245 4.077 4.320 0.003 0.000 0.214 183 K C 2.321 179.012 176.600 0.152 0.000 1.050 183 K CA 1.679 58.044 56.287 0.129 0.000 0.934 183 K CB -1.082 31.468 32.500 0.084 0.000 0.718 183 K HN 0.819 nan 8.250 nan 0.000 0.443 184 A N 1.543 124.422 122.820 0.097 0.000 1.915 184 A HA -0.263 4.059 4.320 0.003 0.000 0.220 184 A C 1.631 179.275 177.584 0.100 0.000 1.198 184 A CA 2.549 54.632 52.037 0.077 0.000 0.647 184 A CB -0.876 18.154 19.000 0.051 0.000 0.825 184 A HN 0.586 nan 8.150 nan 0.000 0.456 185 D N -2.805 117.680 120.400 0.143 0.000 2.317 185 D HA -0.017 4.625 4.640 0.003 0.000 0.211 185 D C 1.491 178.008 176.300 0.361 0.000 0.966 185 D CA 0.825 54.951 54.000 0.210 0.000 0.876 185 D CB -0.209 40.708 40.800 0.194 0.000 0.927 185 D HN 0.627 nan 8.370 nan 0.000 0.519 186 Y N 1.585 121.997 120.300 0.188 0.000 2.373 186 Y HA -0.060 4.491 4.550 0.003 0.000 0.293 186 Y C 1.646 177.695 175.900 0.249 0.000 1.129 186 Y CA 1.029 59.271 58.100 0.236 0.000 1.226 186 Y CB 0.226 38.725 38.460 0.066 0.000 1.000 186 Y HN -0.191 nan 8.280 nan 0.000 0.549 187 E N 0.460 120.690 120.200 0.050 0.000 2.208 187 E HA -0.127 4.225 4.350 0.003 0.000 0.193 187 E C 1.884 178.434 176.600 -0.083 0.000 0.988 187 E CA 0.662 57.020 56.400 -0.070 0.000 0.828 187 E CB -0.221 29.473 29.700 -0.011 0.000 0.763 187 E HN 0.435 nan 8.360 nan 0.000 0.478 188 K N 0.101 120.453 120.400 -0.079 0.000 2.362 188 K HA -0.064 4.257 4.320 0.003 0.000 0.200 188 K C 0.382 176.627 176.600 -0.592 0.000 1.046 188 K CA 0.762 56.849 56.287 -0.332 0.000 0.952 188 K CB 0.219 32.471 32.500 -0.414 0.000 0.753 188 K HN 0.250 nan 8.250 nan 0.000 0.466 189 H N -1.841 117.206 119.070 -0.038 0.000 2.908 189 H HA 0.204 4.762 4.556 0.003 0.000 0.350 189 H C 0.239 175.495 175.328 -0.120 0.000 1.217 189 H CA -0.640 55.337 56.048 -0.119 0.000 1.168 189 H CB 2.060 31.686 29.762 -0.226 0.000 1.891 189 H HN -0.219 nan 8.280 nan 0.000 0.566 190 K N 0.007 120.363 120.400 -0.072 0.000 2.494 190 K HA 0.213 4.535 4.320 0.003 0.000 0.201 190 K C -0.282 176.251 176.600 -0.112 0.000 1.338 190 K CA 0.208 56.470 56.287 -0.041 0.000 0.935 190 K CB 0.994 33.471 32.500 -0.038 0.000 1.514 190 K HN 0.188 nan 8.250 nan 0.000 0.490 191 V N 3.084 122.845 119.914 -0.255 0.000 2.385 191 V HA 0.245 4.366 4.120 0.003 0.000 0.269 191 V C -1.097 174.716 176.094 -0.468 0.000 1.043 191 V CA -0.364 61.774 62.300 -0.270 0.000 0.906 191 V CB 0.292 32.020 31.823 -0.160 0.000 0.995 191 V HN 0.132 nan 8.190 nan 0.000 0.467 192 Y N 3.075 123.115 120.300 -0.433 0.000 2.335 192 Y HA 0.737 5.288 4.550 0.003 0.000 0.338 192 Y C 0.367 176.190 175.900 -0.129 0.000 0.977 192 Y CA -0.458 57.457 58.100 -0.308 0.000 1.114 192 Y CB 1.982 40.124 38.460 -0.529 0.000 1.182 192 Y HN 0.691 nan 8.280 nan 0.000 0.463 193 A N 2.047 124.986 122.820 0.197 0.000 2.414 193 A HA 0.676 4.998 4.320 0.003 0.000 0.306 193 A C -1.467 176.141 177.584 0.040 0.000 1.054 193 A CA -0.737 51.365 52.037 0.107 0.000 0.724 193 A CB 1.067 20.072 19.000 0.008 0.000 1.267 193 A HN 0.865 nan 8.150 nan 0.000 0.418 194 c N 1.875 120.337 118.600 -0.230 0.000 2.345 194 c HA 0.741 5.312 4.570 0.003 0.000 0.323 194 c C -0.570 173.313 174.090 -0.346 0.000 1.276 194 c CA -0.334 55.626 56.329 -0.615 0.000 1.543 194 c CB 0.455 42.399 42.510 -0.943 0.000 2.211 194 c HN 0.845 nan 8.230 nan 0.000 0.493 195 E N 4.736 124.750 120.200 -0.310 0.000 2.207 195 E HA 0.388 4.740 4.350 0.003 0.000 0.250 195 E C -1.080 175.406 176.600 -0.191 0.000 0.890 195 E CA -0.125 56.159 56.400 -0.193 0.000 0.749 195 E CB 1.828 31.454 29.700 -0.123 0.000 1.193 195 E HN 0.679 nan 8.360 nan 0.000 0.423 196 V N 3.145 122.945 119.914 -0.189 0.000 2.567 196 V HA 0.347 4.469 4.120 0.003 0.000 0.289 196 V C 0.387 176.405 176.094 -0.127 0.000 1.049 196 V CA -0.261 61.928 62.300 -0.184 0.000 0.969 196 V CB 1.630 33.318 31.823 -0.225 0.000 0.995 196 V HN 0.729 nan 8.190 nan 0.000 0.471 197 T N 1.486 115.978 114.554 -0.102 0.000 2.881 197 T HA 0.576 4.927 4.350 0.003 0.000 0.291 197 T C -0.868 173.835 174.700 0.005 0.000 0.990 197 T CA -0.602 61.467 62.100 -0.050 0.000 0.976 197 T CB 1.192 70.034 68.868 -0.042 0.000 0.970 197 T HN 0.815 nan 8.240 nan 0.000 0.438 198 H N 1.563 120.566 119.070 -0.112 0.000 2.946 198 H HA 0.349 4.907 4.556 0.003 0.000 0.365 198 H C 0.454 175.759 175.328 -0.039 0.000 1.197 198 H CA -0.722 55.269 56.048 -0.094 0.000 1.131 198 H CB 2.602 32.279 29.762 -0.142 0.000 1.849 198 H HN 0.737 nan 8.280 nan 0.000 0.555 199 Q N 1.564 121.001 119.800 -0.606 0.000 2.119 199 Q HA -0.073 4.269 4.340 0.003 0.000 0.201 199 Q C 1.724 177.573 176.000 -0.252 0.000 0.972 199 Q CA 1.557 57.138 55.803 -0.371 0.000 0.847 199 Q CB -0.204 28.326 28.738 -0.347 0.000 0.903 199 Q HN 0.897 nan 8.270 nan 0.000 0.433 200 G N 1.265 109.887 108.800 -0.296 0.000 2.514 200 G HA2 -0.187 3.775 3.960 0.003 0.000 0.217 200 G HA3 -0.187 3.775 3.960 0.003 0.000 0.217 200 G C 0.683 175.597 174.900 0.023 0.000 1.198 200 G CA 0.283 45.386 45.100 0.005 0.000 0.780 200 G HN 0.194 nan 8.290 nan 0.000 0.565 201 L N 1.539 122.785 121.223 0.039 0.000 2.416 201 L HA 0.199 4.541 4.340 0.003 0.000 0.272 201 L C 1.854 178.715 176.870 -0.015 0.000 1.161 201 L CA 0.571 55.416 54.840 0.009 0.000 0.845 201 L CB 1.224 43.283 42.059 0.001 0.000 1.119 201 L HN 0.345 nan 8.230 nan 0.000 0.464 202 S N 0.295 115.986 115.700 -0.016 0.000 2.486 202 S HA 0.109 4.580 4.470 0.003 0.000 0.220 202 S C 0.656 175.243 174.600 -0.022 0.000 1.011 202 S CA -0.187 58.001 58.200 -0.021 0.000 0.921 202 S CB 0.277 63.467 63.200 -0.016 0.000 0.785 202 S HN 0.527 nan 8.310 nan 0.000 0.517 203 S N 3.200 118.886 115.700 -0.024 0.000 2.659 203 S HA 0.525 4.996 4.470 0.003 0.000 0.312 203 S C -2.927 171.652 174.600 -0.036 0.000 1.114 203 S CA -1.055 57.129 58.200 -0.028 0.000 1.063 203 S CB 1.380 64.564 63.200 -0.026 0.000 0.996 203 S HN 0.129 nan 8.310 nan 0.000 0.478 204 P HA -0.077 nan 4.420 nan 0.000 0.243 204 P C -0.549 176.713 177.300 -0.064 0.000 1.107 204 P CA 0.315 63.383 63.100 -0.053 0.000 0.848 204 P CB -0.146 31.523 31.700 -0.051 0.000 0.771 205 V N 4.879 124.747 119.914 -0.078 0.000 2.521 205 V HA 0.058 4.180 4.120 0.003 0.000 0.286 205 V C 0.785 176.813 176.094 -0.110 0.000 1.034 205 V CA 0.652 62.897 62.300 -0.092 0.000 1.045 205 V CB 0.633 32.390 31.823 -0.110 0.000 0.974 205 V HN 0.461 nan 8.190 nan 0.000 0.480 206 T N 6.460 120.957 114.554 -0.096 0.000 2.779 206 T HA 0.451 4.803 4.350 0.003 0.000 0.280 206 T C -0.333 174.312 174.700 -0.092 0.000 0.987 206 T CA -0.880 61.160 62.100 -0.100 0.000 0.966 206 T CB 1.164 69.988 68.868 -0.074 0.000 0.933 206 T HN 0.417 nan 8.240 nan 0.000 0.442 207 K N 2.589 122.927 120.400 -0.104 0.000 2.182 207 K HA 0.707 5.029 4.320 0.003 0.000 0.262 207 K C -0.224 176.375 176.600 -0.002 0.000 0.957 207 K CA -0.619 55.633 56.287 -0.059 0.000 0.842 207 K CB 1.956 34.407 32.500 -0.080 0.000 1.099 207 K HN 0.831 nan 8.250 nan 0.000 0.438 208 S N 1.240 116.974 115.700 0.057 0.000 2.588 208 S HA 0.797 5.268 4.470 0.003 0.000 0.275 208 S C -0.823 173.904 174.600 0.212 0.000 1.130 208 S CA -0.991 57.277 58.200 0.113 0.000 0.855 208 S CB 1.158 64.375 63.200 0.027 0.000 1.116 208 S HN 0.478 nan 8.310 nan 0.000 0.472 209 F N -0.283 119.751 119.950 0.139 0.000 2.576 209 F HA 0.777 5.306 4.527 0.003 0.000 0.313 209 F C -1.111 174.797 175.800 0.180 0.000 1.078 209 F CA -1.006 57.074 58.000 0.134 0.000 0.921 209 F CB 1.192 40.270 39.000 0.130 0.000 1.232 209 F HN 0.470 nan 8.300 nan 0.000 0.459 210 N N 2.223 121.034 118.700 0.185 0.000 2.473 210 N HA 0.274 5.016 4.740 0.003 0.000 0.291 210 N C 0.435 176.137 175.510 0.320 0.000 1.083 210 N CA -0.676 52.443 53.050 0.115 0.000 0.951 210 N CB 1.953 40.489 38.487 0.082 0.000 1.164 210 N HN 0.743 nan 8.380 nan 0.000 0.480 211 R N 0.901 121.561 120.500 0.268 0.000 2.369 211 R HA -0.001 4.341 4.340 0.003 0.000 0.200 211 R C 0.969 177.399 176.300 0.217 0.000 1.046 211 R CA 0.117 56.426 56.100 0.348 0.000 1.057 211 R CB -0.468 29.951 30.300 0.198 0.000 0.888 211 R HN 0.661 nan 8.270 nan 0.000 0.474 212 G N 0.036 108.939 108.800 0.172 0.000 2.580 212 G HA2 -0.062 3.900 3.960 0.003 0.000 0.225 212 G HA3 -0.062 3.900 3.960 0.003 0.000 0.225 212 G C -0.656 174.309 174.900 0.108 0.000 1.521 212 G CA -0.424 44.743 45.100 0.112 0.000 1.068 212 G HN 0.432 nan 8.290 nan 0.000 0.564 213 E N -1.677 118.570 120.200 0.077 0.000 2.369 213 E HA -0.170 4.181 4.350 0.003 0.000 0.165 213 E C -0.419 176.212 176.600 0.052 0.000 1.622 213 E CA -0.000 56.435 56.400 0.059 0.000 0.660 213 E CB -1.303 28.432 29.700 0.059 0.000 1.085 213 E HN 0.439 nan 8.360 nan 0.000 0.346 214 C N 0.000 119.327 119.300 0.046 0.000 2.653 214 C HA 0.000 4.462 4.460 0.003 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.770 27.740 0.050 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568