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 1k6q_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MSASLGESVT ITcKASRDIK SYLSWYQQKP WKSPKTLIYY DATA SEQUENCE ATSLADGVPS RFSGSGSGQD YSLTISSLES DDTATYYcLQ HGESPFTFGS DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATXXX DATA SEQUENCE XXXPIVKSFN 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 0.000 176.320 176.300 0.034 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 3.443 124.035 120.570 0.037 0.000 2.587 2 I HA 0.007 4.178 4.170 0.002 0.000 0.284 2 I C 0.999 177.137 176.117 0.035 0.000 1.134 2 I CA 0.133 61.452 61.300 0.032 0.000 1.410 2 I CB 0.393 38.408 38.000 0.025 0.000 1.392 2 I HN -0.013 nan 8.210 nan 0.000 0.545 3 K N 7.131 127.552 120.400 0.036 0.000 2.098 3 K HA 0.562 4.883 4.320 0.002 0.000 0.261 3 K C -0.493 176.134 176.600 0.045 0.000 0.987 3 K CA -0.697 55.616 56.287 0.043 0.000 0.916 3 K CB 1.604 34.131 32.500 0.045 0.000 1.039 3 K HN 0.417 nan 8.250 nan 0.000 0.455 4 M N 1.846 121.479 119.600 0.054 0.000 2.134 4 M HA 0.219 4.700 4.480 0.002 0.000 0.310 4 M C -0.570 175.778 176.300 0.079 0.000 0.966 4 M CA -0.525 54.809 55.300 0.057 0.000 0.922 4 M CB 1.267 33.892 32.600 0.042 0.000 1.537 4 M HN 0.322 nan 8.290 nan 0.000 0.424 5 T N 3.220 117.824 114.554 0.083 0.000 2.743 5 T HA 0.423 4.774 4.350 0.002 0.000 0.292 5 T C -0.083 174.687 174.700 0.116 0.000 0.972 5 T CA -0.409 61.746 62.100 0.092 0.000 0.967 5 T CB 1.080 69.996 68.868 0.079 0.000 0.926 5 T HN 0.594 nan 8.240 nan 0.000 0.459 6 Q N 2.443 122.322 119.800 0.131 0.000 2.274 6 Q HA 0.662 5.003 4.340 0.002 0.000 0.260 6 Q C -0.873 175.218 176.000 0.152 0.000 0.974 6 Q CA -0.568 55.338 55.803 0.172 0.000 0.876 6 Q CB 1.224 30.079 28.738 0.195 0.000 1.297 6 Q HN 0.601 nan 8.270 nan 0.000 0.446 7 S N 3.825 119.627 115.700 0.169 0.000 2.536 7 S HA 0.672 5.143 4.470 0.002 0.000 0.271 7 S C -2.840 171.826 174.600 0.110 0.000 1.134 7 S CA -1.320 56.952 58.200 0.120 0.000 0.897 7 S CB 1.749 65.006 63.200 0.096 0.000 1.094 7 S HN 0.633 nan 8.310 nan 0.000 0.473 8 P HA 0.306 nan 4.420 nan 0.000 0.281 8 P C 0.599 177.938 177.300 0.065 0.000 1.281 8 P CA -0.491 62.647 63.100 0.062 0.000 0.811 8 P CB 1.065 32.790 31.700 0.043 0.000 1.154 9 S N -0.252 115.479 115.700 0.052 0.000 2.371 9 S HA 0.002 4.473 4.470 0.002 0.000 0.224 9 S C 0.951 175.572 174.600 0.036 0.000 1.029 9 S CA 0.880 59.107 58.200 0.045 0.000 0.978 9 S CB -0.874 62.349 63.200 0.038 0.000 0.833 9 S HN 0.757 nan 8.310 nan 0.000 0.466 10 S N 0.614 116.335 115.700 0.035 0.000 2.579 10 S HA 0.784 5.255 4.470 0.002 0.000 0.272 10 S C -0.798 173.824 174.600 0.036 0.000 1.141 10 S CA -0.925 57.296 58.200 0.035 0.000 0.843 10 S CB 1.946 65.160 63.200 0.024 0.000 1.122 10 S HN 0.878 nan 8.310 nan 0.000 0.468 11 M N -0.188 119.438 119.600 0.044 0.000 2.790 11 M HA 0.710 5.191 4.480 0.002 0.000 0.272 11 M C -1.836 174.494 176.300 0.050 0.000 1.168 11 M CA -0.660 54.663 55.300 0.038 0.000 0.829 11 M CB 1.556 34.172 32.600 0.026 0.000 1.675 11 M HN 1.030 nan 8.290 nan 0.000 0.505 12 S N 0.614 116.341 115.700 0.046 0.000 2.564 12 S HA 1.046 5.517 4.470 0.002 0.000 0.274 12 S C -0.993 173.627 174.600 0.034 0.000 1.124 12 S CA -0.199 58.036 58.200 0.058 0.000 0.869 12 S CB 2.116 65.373 63.200 0.096 0.000 1.105 12 S HN 1.605 nan 8.310 nan 0.000 0.472 13 A N 1.091 123.924 122.820 0.023 0.000 2.594 13 A HA 0.876 5.197 4.320 0.002 0.000 0.291 13 A C -0.489 177.089 177.584 -0.011 0.000 1.105 13 A CA -0.829 51.207 52.037 -0.001 0.000 0.694 13 A CB 1.320 20.304 19.000 -0.027 0.000 1.291 13 A HN 0.841 nan 8.150 nan 0.000 0.410 14 S N 0.091 115.778 115.700 -0.022 0.000 2.616 14 S HA 0.553 5.024 4.470 0.002 0.000 0.277 14 S C 0.077 174.647 174.600 -0.051 0.000 1.234 14 S CA -0.528 57.649 58.200 -0.038 0.000 1.028 14 S CB 0.582 63.763 63.200 -0.031 0.000 0.988 14 S HN 0.540 nan 8.310 nan 0.000 0.522 15 L N 2.156 123.341 121.223 -0.062 0.000 2.554 15 L HA 0.175 4.516 4.340 0.002 0.000 0.293 15 L C 1.728 178.563 176.870 -0.059 0.000 1.252 15 L CA 1.550 56.352 54.840 -0.063 0.000 0.862 15 L CB -0.584 41.437 42.059 -0.064 0.000 1.113 15 L HN 1.035 nan 8.230 nan 0.000 0.510 16 G N 0.339 109.099 108.800 -0.066 0.000 2.417 16 G HA2 -0.269 3.692 3.960 0.002 0.000 0.233 16 G HA3 -0.269 3.692 3.960 0.002 0.000 0.233 16 G C 0.463 175.321 174.900 -0.070 0.000 1.103 16 G CA 0.197 45.258 45.100 -0.064 0.000 0.647 16 G HN 0.617 nan 8.290 nan 0.000 0.512 17 E N 1.150 121.312 120.200 -0.064 0.000 2.468 17 E HA 0.403 4.754 4.350 0.002 0.000 0.263 17 E C 0.627 177.174 176.600 -0.089 0.000 1.192 17 E CA 0.843 57.204 56.400 -0.065 0.000 1.016 17 E CB 0.457 30.125 29.700 -0.053 0.000 0.980 17 E HN 0.729 nan 8.360 nan 0.000 0.467 18 S N -0.514 115.131 115.700 -0.091 0.000 2.521 18 S HA 0.553 5.024 4.470 0.002 0.000 0.295 18 S C -0.536 173.995 174.600 -0.116 0.000 1.098 18 S CA -0.972 57.155 58.200 -0.122 0.000 0.999 18 S CB 1.389 64.519 63.200 -0.116 0.000 1.034 18 S HN 0.376 nan 8.310 nan 0.000 0.483 19 V N 0.095 119.919 119.914 -0.150 0.000 2.715 19 V HA 0.897 5.018 4.120 0.002 0.000 0.310 19 V C -0.465 175.529 176.094 -0.167 0.000 1.054 19 V CA -0.487 61.732 62.300 -0.135 0.000 0.928 19 V CB 1.469 33.212 31.823 -0.133 0.000 1.007 19 V HN 0.928 nan 8.190 nan 0.000 0.437 20 T N 5.260 119.735 114.554 -0.132 0.000 2.841 20 T HA 0.689 5.041 4.350 0.002 0.000 0.285 20 T C -0.434 174.195 174.700 -0.118 0.000 0.991 20 T CA -0.106 61.909 62.100 -0.141 0.000 0.966 20 T CB 1.073 69.886 68.868 -0.092 0.000 0.962 20 T HN 0.666 nan 8.240 nan 0.000 0.438 21 I N 3.277 123.740 120.570 -0.179 0.000 2.493 21 I HA 0.559 4.730 4.170 0.002 0.000 0.298 21 I C 0.555 176.685 176.117 0.022 0.000 0.998 21 I CA -0.760 60.483 61.300 -0.095 0.000 1.137 21 I CB 2.138 40.028 38.000 -0.183 0.000 1.310 21 I HN 0.668 nan 8.210 nan 0.000 0.445 22 T N 1.423 116.097 114.554 0.200 0.000 2.916 22 T HA 0.668 5.019 4.350 0.002 0.000 0.292 22 T C -0.918 174.038 174.700 0.426 0.000 1.055 22 T CA -0.679 61.624 62.100 0.337 0.000 1.009 22 T CB 1.834 70.814 68.868 0.187 0.000 1.118 22 T HN 0.600 nan 8.240 nan 0.000 0.497 23 c N 1.415 120.268 118.600 0.421 0.000 2.686 23 c HA 0.797 5.369 4.570 0.002 0.000 0.318 23 c C -0.662 173.564 174.090 0.227 0.000 1.160 23 c CA -0.753 55.729 56.329 0.255 0.000 1.396 23 c CB 1.593 44.135 42.510 0.053 0.000 1.924 23 c HN 1.087 nan 8.230 nan 0.000 0.471 24 K N 2.290 122.786 120.400 0.160 0.000 2.378 24 K HA 0.798 5.119 4.320 0.002 0.000 0.252 24 K C -0.702 175.969 176.600 0.118 0.000 0.931 24 K CA -0.166 56.208 56.287 0.146 0.000 0.794 24 K CB 1.824 34.382 32.500 0.096 0.000 1.181 24 K HN 0.835 nan 8.250 nan 0.000 0.425 25 A N 1.412 124.312 122.820 0.133 0.000 2.295 25 A HA 0.274 4.595 4.320 0.002 0.000 0.318 25 A C 0.839 178.462 177.584 0.066 0.000 1.134 25 A CA -0.312 51.777 52.037 0.087 0.000 0.827 25 A CB 0.926 19.979 19.000 0.089 0.000 1.136 25 A HN 0.858 nan 8.150 nan 0.000 0.493 26 S N 0.680 116.408 115.700 0.047 0.000 2.547 26 S HA 0.036 4.508 4.470 0.002 0.000 0.235 26 S C 0.670 175.289 174.600 0.030 0.000 0.980 26 S CA 0.689 58.911 58.200 0.037 0.000 0.941 26 S CB -0.457 62.762 63.200 0.032 0.000 0.763 26 S HN 0.848 nan 8.310 nan 0.000 0.532 27 R N -0.555 119.965 120.500 0.033 0.000 2.728 27 R HA 0.358 4.699 4.340 0.002 0.000 0.274 27 R C -2.143 174.176 176.300 0.032 0.000 1.030 27 R CA -0.932 55.182 56.100 0.023 0.000 0.876 27 R CB -0.181 30.126 30.300 0.011 0.000 1.259 27 R HN 0.044 nan 8.270 nan 0.000 0.468 28 D N 1.730 122.142 120.400 0.019 0.000 2.451 28 D HA 0.056 4.697 4.640 0.002 0.000 0.254 28 D C 0.988 177.286 176.300 -0.003 0.000 1.204 28 D CA -0.095 53.919 54.000 0.025 0.000 0.896 28 D CB 0.543 41.342 40.800 -0.002 0.000 1.136 28 D HN 0.543 nan 8.370 nan 0.000 0.499 29 I N -0.313 120.275 120.570 0.030 0.000 3.928 29 I HA 0.201 4.372 4.170 0.002 0.000 0.335 29 I C 0.178 176.208 176.117 -0.144 0.000 1.325 29 I CA -0.658 60.593 61.300 -0.082 0.000 1.107 29 I CB -0.262 37.669 38.000 -0.115 0.000 1.014 29 I HN 0.261 nan 8.210 nan 0.000 0.400 30 K N 1.613 121.990 120.400 -0.038 0.000 3.148 30 K HA -0.207 4.115 4.320 0.002 0.000 0.267 30 K C 0.602 177.228 176.600 0.043 0.000 0.996 30 K CA 0.589 56.841 56.287 -0.058 0.000 0.737 30 K CB -1.829 30.518 32.500 -0.255 0.000 1.308 30 K HN 0.579 nan 8.250 nan 0.000 0.470 31 S N -2.624 113.185 115.700 0.181 0.000 2.981 31 S HA -0.258 4.213 4.470 0.002 0.000 0.274 31 S C 0.112 174.786 174.600 0.123 0.000 1.297 31 S CA 1.395 59.701 58.200 0.176 0.000 1.266 31 S CB -1.212 62.126 63.200 0.230 0.000 1.542 31 S HN 0.540 nan 8.310 nan 0.000 0.674 32 Y N 1.482 121.617 120.300 -0.275 0.000 2.623 32 Y HA 0.421 4.972 4.550 0.002 0.000 0.341 32 Y C 0.524 176.040 175.900 -0.640 0.000 1.292 32 Y CA -0.359 57.398 58.100 -0.572 0.000 1.840 32 Y CB 0.169 38.152 38.460 -0.795 0.000 1.865 32 Y HN 0.284 nan 8.280 nan 0.000 0.440 33 L N 1.911 122.982 121.223 -0.253 0.000 2.393 33 L HA 0.644 4.986 4.340 0.002 0.000 0.260 33 L C -0.931 175.830 176.870 -0.182 0.000 1.002 33 L CA -0.385 54.258 54.840 -0.328 0.000 0.818 33 L CB 2.387 43.995 42.059 -0.752 0.000 1.369 33 L HN 0.282 nan 8.230 nan 0.000 0.412 34 S N 1.280 116.834 115.700 -0.243 0.000 2.556 34 S HA 0.699 5.170 4.470 0.002 0.000 0.271 34 S C -1.716 172.709 174.600 -0.292 0.000 1.135 34 S CA -0.733 57.351 58.200 -0.194 0.000 0.858 34 S CB 1.535 64.644 63.200 -0.152 0.000 1.114 34 S HN 0.586 nan 8.310 nan 0.000 0.468 35 W N 0.342 121.529 121.300 -0.189 0.000 2.627 35 W HA 0.743 5.404 4.660 0.002 0.000 0.339 35 W C -1.141 175.161 176.519 -0.363 0.000 1.058 35 W CA -0.517 56.787 57.345 -0.069 0.000 1.223 35 W CB 1.122 30.603 29.460 0.035 0.000 1.389 35 W HN 0.677 nan 8.180 nan 0.000 0.541 36 Y N 0.522 121.134 120.300 0.521 0.000 2.576 36 Y HA 0.372 4.923 4.550 0.001 0.000 0.346 36 Y C -0.265 175.851 175.900 0.359 0.000 1.018 36 Y CA -1.438 56.882 58.100 0.366 0.000 1.050 36 Y CB 2.199 40.852 38.460 0.321 0.000 1.280 36 Y HN 0.308 nan 8.280 nan 0.000 0.474 37 Q N 2.196 122.194 119.800 0.330 0.000 2.337 37 Q HA 0.453 4.794 4.340 0.002 0.000 0.266 37 Q C -1.626 174.390 176.000 0.027 0.000 1.023 37 Q CA -0.862 54.964 55.803 0.038 0.000 0.829 37 Q CB 2.094 30.859 28.738 0.044 0.000 1.306 37 Q HN 0.792 nan 8.270 nan 0.000 0.449 38 Q N 3.489 123.237 119.800 -0.087 0.000 2.274 38 Q HA 0.371 4.712 4.340 0.002 0.000 0.268 38 Q C -1.472 174.488 176.000 -0.066 0.000 1.015 38 Q CA -0.549 55.252 55.803 -0.004 0.000 0.775 38 Q CB 1.556 30.357 28.738 0.104 0.000 1.256 38 Q HN 0.549 nan 8.270 nan 0.000 0.442 39 K N 3.302 123.679 120.400 -0.038 0.000 2.132 39 K HA 0.509 4.831 4.320 0.002 0.000 0.241 39 K C -2.486 174.102 176.600 -0.019 0.000 1.000 39 K CA -1.959 54.301 56.287 -0.045 0.000 0.911 39 K CB 0.620 33.101 32.500 -0.031 0.000 1.093 39 K HN 0.427 nan 8.250 nan 0.000 0.460 40 P HA -0.144 nan 4.420 nan 0.000 0.264 40 P C -0.852 176.480 177.300 0.054 0.000 1.179 40 P CA 0.298 63.339 63.100 -0.097 0.000 0.763 40 P CB 0.151 31.692 31.700 -0.264 0.000 0.806 41 W N 1.059 122.354 121.300 -0.007 0.000 7.062 41 W HA -0.212 4.448 4.660 -0.001 0.000 0.409 41 W C 0.471 176.980 176.519 -0.018 0.000 1.561 41 W CA 0.891 58.229 57.345 -0.012 0.000 1.149 41 W CB -1.807 27.648 29.460 -0.008 0.000 2.750 41 W HN 0.416 nan 8.180 nan 0.000 1.626 42 K N -0.286 120.214 120.400 0.167 0.000 2.533 42 K HA 0.476 4.797 4.320 0.002 0.000 0.272 42 K C 0.303 176.929 176.600 0.043 0.000 0.985 42 K CA -0.174 56.166 56.287 0.088 0.000 0.876 42 K CB 1.534 34.073 32.500 0.065 0.000 1.452 42 K HN -0.159 nan 8.250 nan 0.000 0.439 43 S N 1.404 117.115 115.700 0.018 0.000 2.617 43 S HA 0.501 4.972 4.470 0.002 0.000 0.269 43 S C -2.502 172.095 174.600 -0.005 0.000 1.292 43 S CA -0.975 57.217 58.200 -0.012 0.000 1.010 43 S CB 0.989 64.178 63.200 -0.018 0.000 0.944 43 S HN 0.331 nan 8.310 nan 0.000 0.536 44 P HA 0.311 nan 4.420 nan 0.000 0.274 44 P C -1.004 176.355 177.300 0.099 0.000 1.237 44 P CA -0.512 62.602 63.100 0.022 0.000 0.793 44 P CB 0.406 32.053 31.700 -0.088 0.000 0.977 45 K N 1.055 121.568 120.400 0.189 0.000 2.471 45 K HA 0.321 4.642 4.320 0.002 0.000 0.252 45 K C -0.923 175.829 176.600 0.253 0.000 0.938 45 K CA -0.400 55.994 56.287 0.178 0.000 0.796 45 K CB 0.975 33.520 32.500 0.076 0.000 1.161 45 K HN 0.315 nan 8.250 nan 0.000 0.425 46 T N 4.913 119.602 114.554 0.223 0.000 2.908 46 T HA 0.056 4.407 4.350 0.002 0.000 0.301 46 T C 1.218 175.843 174.700 -0.126 0.000 1.019 46 T CA 0.169 62.223 62.100 -0.078 0.000 1.152 46 T CB 0.471 69.300 68.868 -0.063 0.000 0.966 46 T HN 0.573 nan 8.240 nan 0.000 0.540 47 L N 2.507 123.610 121.223 -0.200 0.000 2.526 47 L HA 0.393 4.734 4.340 0.002 0.000 0.210 47 L C 0.261 177.110 176.870 -0.035 0.000 1.048 47 L CA 0.374 55.133 54.840 -0.134 0.000 0.852 47 L CB 0.334 42.323 42.059 -0.118 0.000 1.128 47 L HN 0.491 nan 8.230 nan 0.000 0.482 48 I N -1.197 119.389 120.570 0.027 0.000 3.006 48 I HA 0.309 4.480 4.170 0.002 0.000 0.306 48 I C -1.320 174.880 176.117 0.138 0.000 1.250 48 I CA -0.649 60.727 61.300 0.127 0.000 0.996 48 I CB 2.113 40.252 38.000 0.233 0.000 1.261 48 I HN -0.035 nan 8.210 nan 0.000 0.442 49 Y N 0.562 120.841 120.300 -0.033 0.000 2.615 49 Y HA 0.565 5.116 4.550 0.002 0.000 0.341 49 Y C -0.454 175.461 175.900 0.024 0.000 1.089 49 Y CA -2.010 56.021 58.100 -0.115 0.000 1.049 49 Y CB 0.530 38.829 38.460 -0.268 0.000 1.296 49 Y HN 0.548 nan 8.280 nan 0.000 0.470 50 Y N 1.649 121.967 120.300 0.031 0.000 3.108 50 Y HA -0.217 4.335 4.550 0.002 0.000 0.208 50 Y C 1.514 177.383 175.900 -0.051 0.000 1.245 50 Y CA 0.816 58.881 58.100 -0.059 0.000 1.171 50 Y CB -1.362 37.023 38.460 -0.124 0.000 1.331 50 Y HN 1.281 nan 8.280 nan 0.000 0.534 51 A N -1.624 121.265 122.820 0.115 0.000 2.630 51 A HA -0.466 3.855 4.320 0.002 0.000 0.234 51 A C 1.647 179.353 177.584 0.204 0.000 0.442 51 A CA 3.118 55.265 52.037 0.183 0.000 1.108 51 A CB -2.066 17.106 19.000 0.287 0.000 1.405 51 A HN 1.136 nan 8.150 nan 0.000 0.690 52 T N -3.761 110.849 114.554 0.093 0.000 2.958 52 T HA 0.508 4.860 4.350 0.002 0.000 0.256 52 T C 0.590 175.257 174.700 -0.054 0.000 0.983 52 T CA 0.916 63.043 62.100 0.045 0.000 0.924 52 T CB 0.189 69.083 68.868 0.044 0.000 1.136 52 T HN 0.695 nan 8.240 nan 0.000 0.506 53 S N 2.471 118.035 115.700 -0.226 0.000 2.505 53 S HA 0.472 4.943 4.470 0.002 0.000 0.276 53 S C 0.235 174.712 174.600 -0.205 0.000 1.274 53 S CA -0.628 57.333 58.200 -0.397 0.000 1.053 53 S CB 0.124 62.633 63.200 -1.152 0.000 0.919 53 S HN 0.361 nan 8.310 nan 0.000 0.490 54 L N 2.763 123.976 121.223 -0.016 0.000 2.417 54 L HA 0.423 4.764 4.340 0.002 0.000 0.268 54 L C 0.806 177.801 176.870 0.207 0.000 1.158 54 L CA -0.660 54.229 54.840 0.082 0.000 0.819 54 L CB 0.276 42.377 42.059 0.070 0.000 1.112 54 L HN 0.625 nan 8.230 nan 0.000 0.458 55 A N 1.555 124.472 122.820 0.162 0.000 2.286 55 A HA 0.347 4.668 4.320 0.002 0.000 0.286 55 A C -0.522 177.102 177.584 0.066 0.000 1.097 55 A CA -0.697 51.417 52.037 0.128 0.000 0.821 55 A CB 0.290 19.308 19.000 0.029 0.000 1.076 55 A HN 0.741 nan 8.150 nan 0.000 0.490 56 D N 0.084 120.506 120.400 0.037 0.000 2.449 56 D HA 0.370 5.011 4.640 0.002 0.000 0.236 56 D C 1.370 177.680 176.300 0.016 0.000 1.149 56 D CA 1.893 55.909 54.000 0.027 0.000 0.878 56 D CB 0.233 41.038 40.800 0.008 0.000 1.198 56 D HN 1.120 nan 8.370 nan 0.000 0.446 57 G N 0.320 109.133 108.800 0.022 0.000 2.189 57 G HA2 -0.280 3.681 3.960 0.002 0.000 0.267 57 G HA3 -0.280 3.681 3.960 0.002 0.000 0.267 57 G C 0.338 175.250 174.900 0.021 0.000 0.975 57 G CA 0.391 45.502 45.100 0.019 0.000 0.644 57 G HN 0.509 nan 8.290 nan 0.000 0.537 58 V N 2.179 122.104 119.914 0.019 0.000 2.530 58 V HA 0.426 4.547 4.120 0.002 0.000 0.282 58 V C -0.841 175.295 176.094 0.071 0.000 1.048 58 V CA -1.234 61.074 62.300 0.013 0.000 0.997 58 V CB 1.146 32.953 31.823 -0.026 0.000 0.987 58 V HN 0.168 nan 8.190 nan 0.000 0.477 59 P HA 0.121 nan 4.420 nan 0.000 0.271 59 P C 0.879 178.275 177.300 0.160 0.000 1.244 59 P CA -0.146 63.049 63.100 0.159 0.000 0.793 59 P CB 0.475 32.310 31.700 0.224 0.000 0.984 60 S N 1.088 116.845 115.700 0.094 0.000 2.395 60 S HA -0.155 4.317 4.470 0.002 0.000 0.225 60 S C 1.541 176.163 174.600 0.037 0.000 1.027 60 S CA 0.560 58.795 58.200 0.059 0.000 0.965 60 S CB -0.735 62.481 63.200 0.027 0.000 0.812 60 S HN 0.553 nan 8.310 nan 0.000 0.482 61 R N 0.149 120.650 120.500 0.002 0.000 2.377 61 R HA 0.116 4.457 4.340 0.002 0.000 0.207 61 R C -0.684 175.473 176.300 -0.237 0.000 1.075 61 R CA 0.462 56.490 56.100 -0.120 0.000 1.035 61 R CB -0.654 29.541 30.300 -0.175 0.000 0.857 61 R HN 0.375 nan 8.270 nan 0.000 0.475 62 F N 1.543 121.451 119.950 -0.069 0.000 2.411 62 F HA 0.348 4.875 4.527 0.001 0.000 0.352 62 F C 0.019 175.763 175.800 -0.093 0.000 1.123 62 F CA -0.444 57.494 58.000 -0.103 0.000 1.044 62 F CB 1.876 40.831 39.000 -0.075 0.000 1.135 62 F HN 0.104 nan 8.300 nan 0.000 0.461 63 S N 1.875 117.590 115.700 0.024 0.000 2.564 63 S HA 0.918 5.389 4.470 0.002 0.000 0.274 63 S C -0.664 173.915 174.600 -0.035 0.000 1.124 63 S CA -0.901 57.301 58.200 0.003 0.000 0.869 63 S CB 1.820 65.009 63.200 -0.018 0.000 1.105 63 S HN 0.845 nan 8.310 nan 0.000 0.472 64 G N 0.740 109.550 108.800 0.017 0.000 2.461 64 G HA2 0.653 4.614 3.960 0.002 0.000 0.323 64 G HA3 0.653 4.614 3.960 0.002 0.000 0.323 64 G C -0.480 174.484 174.900 0.105 0.000 1.229 64 G CA -0.586 44.556 45.100 0.070 0.000 0.941 64 G HN 1.264 nan 8.290 nan 0.000 0.477 65 S N 0.151 115.934 115.700 0.138 0.000 2.740 65 S HA 0.975 5.446 4.470 0.002 0.000 0.300 65 S C 0.242 174.941 174.600 0.165 0.000 1.147 65 S CA -0.230 58.040 58.200 0.116 0.000 0.871 65 S CB 1.674 64.900 63.200 0.044 0.000 1.173 65 S HN 2.495 nan 8.310 nan 0.000 0.510 66 G N -0.162 108.667 108.800 0.048 0.000 2.592 66 G HA2 0.420 4.381 3.960 0.002 0.000 0.684 66 G HA3 0.420 4.381 3.960 0.002 0.000 0.684 66 G C -0.476 174.332 174.900 -0.153 0.000 1.291 66 G CA -0.079 44.950 45.100 -0.118 0.000 0.891 66 G HN 2.332 nan 8.290 nan 0.000 0.544 67 S N -1.745 113.676 115.700 -0.465 0.000 2.643 67 S HA 0.911 5.382 4.470 0.002 0.000 0.266 67 S C 1.266 175.659 174.600 -0.345 0.000 1.130 67 S CA 0.653 58.720 58.200 -0.222 0.000 0.817 67 S CB 1.107 64.273 63.200 -0.058 0.000 1.107 67 S HN 3.110 nan 8.310 nan 0.000 0.471 68 G N 1.484 110.262 108.800 -0.037 0.000 2.846 68 G HA2 -0.345 3.616 3.960 0.002 0.000 0.317 68 G HA3 -0.345 3.616 3.960 0.002 0.000 0.317 68 G C 0.474 175.418 174.900 0.073 0.000 1.210 68 G CA 1.004 46.098 45.100 -0.011 0.000 0.972 68 G HN 0.989 nan 8.290 nan 0.000 0.567 69 Q N 0.738 120.509 119.800 -0.049 0.000 2.211 69 Q HA 0.267 4.608 4.340 0.002 0.000 0.242 69 Q C -0.737 175.259 176.000 -0.007 0.000 0.825 69 Q CA 0.377 56.229 55.803 0.082 0.000 0.951 69 Q CB 1.068 29.828 28.738 0.037 0.000 1.130 69 Q HN 0.637 nan 8.270 nan 0.000 0.496 70 D N 0.029 120.199 120.400 -0.383 0.000 2.308 70 D HA 0.424 5.065 4.640 0.002 0.000 0.242 70 D C -1.195 174.662 176.300 -0.737 0.000 1.059 70 D CA -0.176 53.627 54.000 -0.329 0.000 0.830 70 D CB 1.004 41.696 40.800 -0.180 0.000 1.161 70 D HN -0.069 nan 8.370 nan 0.000 0.494 71 Y N 0.080 120.460 120.300 0.133 0.000 2.581 71 Y HA 0.649 5.200 4.550 0.002 0.000 0.345 71 Y C -0.093 176.022 175.900 0.358 0.000 1.036 71 Y CA -0.945 57.290 58.100 0.225 0.000 1.042 71 Y CB 2.368 40.949 38.460 0.202 0.000 1.289 71 Y HN 0.399 nan 8.280 nan 0.000 0.471 72 S N 1.244 117.251 115.700 0.512 0.000 2.537 72 S HA 0.698 5.169 4.470 0.002 0.000 0.270 72 S C -2.217 172.344 174.600 -0.065 0.000 1.142 72 S CA -0.782 57.590 58.200 0.287 0.000 0.870 72 S CB 1.905 65.160 63.200 0.092 0.000 1.112 72 S HN 0.621 nan 8.310 nan 0.000 0.466 73 L N 2.130 122.982 121.223 -0.618 0.000 2.313 73 L HA 0.778 5.119 4.340 0.002 0.000 0.283 73 L C -0.704 175.878 176.870 -0.479 0.000 1.013 73 L CA 0.337 54.640 54.840 -0.896 0.000 0.816 73 L CB 1.552 42.599 42.059 -1.688 0.000 1.236 73 L HN 0.953 nan 8.230 nan 0.000 0.419 74 T N 6.205 120.566 114.554 -0.321 0.000 2.824 74 T HA 0.620 4.971 4.350 0.002 0.000 0.282 74 T C -0.231 174.293 174.700 -0.294 0.000 0.993 74 T CA -0.173 61.772 62.100 -0.257 0.000 0.967 74 T CB 1.169 69.936 68.868 -0.167 0.000 0.960 74 T HN 0.428 nan 8.240 nan 0.000 0.441 75 I N 2.954 123.310 120.570 -0.358 0.000 2.437 75 I HA 0.190 4.361 4.170 0.002 0.000 0.279 75 I C 1.374 177.282 176.117 -0.349 0.000 1.028 75 I CA -0.597 60.393 61.300 -0.517 0.000 1.142 75 I CB 1.569 39.171 38.000 -0.663 0.000 1.266 75 I HN 0.760 nan 8.210 nan 0.000 0.461 76 S N 3.033 118.561 115.700 -0.286 0.000 2.355 76 S HA -0.084 4.387 4.470 0.002 0.000 0.210 76 S C 1.153 175.645 174.600 -0.180 0.000 1.035 76 S CA 0.424 58.508 58.200 -0.193 0.000 1.011 76 S CB -0.231 62.882 63.200 -0.144 0.000 1.000 76 S HN 0.515 nan 8.310 nan 0.000 0.423 77 S N 2.187 117.783 115.700 -0.173 0.000 2.681 77 S HA 0.388 4.859 4.470 0.002 0.000 0.313 77 S C -0.353 174.153 174.600 -0.156 0.000 1.137 77 S CA -0.593 57.524 58.200 -0.137 0.000 1.045 77 S CB -0.911 62.228 63.200 -0.101 0.000 1.208 77 S HN 0.392 nan 8.310 nan 0.000 0.523 78 L N 5.216 126.349 121.223 -0.149 0.000 2.628 78 L HA 0.110 4.451 4.340 0.002 0.000 0.274 78 L C 0.374 177.187 176.870 -0.094 0.000 1.209 78 L CA 1.125 55.883 54.840 -0.136 0.000 0.930 78 L CB 0.050 42.044 42.059 -0.108 0.000 1.183 78 L HN 0.572 nan 8.230 nan 0.000 0.492 79 E N 1.612 121.766 120.200 -0.077 0.000 2.195 79 E HA 0.194 4.545 4.350 0.002 0.000 0.271 79 E C 0.854 177.438 176.600 -0.027 0.000 0.923 79 E CA 0.199 56.573 56.400 -0.043 0.000 0.790 79 E CB 1.405 31.092 29.700 -0.022 0.000 1.155 79 E HN 0.752 nan 8.360 nan 0.000 0.402 80 S N 1.998 117.675 115.700 -0.039 0.000 2.440 80 S HA -0.223 4.249 4.470 0.002 0.000 0.240 80 S C 1.179 175.762 174.600 -0.029 0.000 1.014 80 S CA 1.714 59.885 58.200 -0.048 0.000 0.980 80 S CB -0.125 63.034 63.200 -0.068 0.000 0.775 80 S HN 0.698 nan 8.310 nan 0.000 0.499 81 D N 0.544 120.943 120.400 -0.002 0.000 2.328 81 D HA 0.014 4.655 4.640 0.002 0.000 0.226 81 D C 0.356 176.699 176.300 0.072 0.000 1.066 81 D CA 0.104 54.116 54.000 0.019 0.000 0.861 81 D CB -0.380 40.434 40.800 0.023 0.000 0.912 81 D HN 0.248 nan 8.370 nan 0.000 0.521 82 D N 0.462 120.914 120.400 0.087 0.000 2.340 82 D HA -0.008 4.633 4.640 0.002 0.000 0.220 82 D C 0.049 176.465 176.300 0.193 0.000 1.039 82 D CA 0.333 54.445 54.000 0.186 0.000 0.866 82 D CB 0.063 40.938 40.800 0.125 0.000 0.913 82 D HN 0.117 nan 8.370 nan 0.000 0.523 83 T N 1.413 116.016 114.554 0.082 0.000 2.829 83 T HA 0.441 4.792 4.350 0.002 0.000 0.293 83 T C 0.344 175.056 174.700 0.020 0.000 0.970 83 T CA 0.073 62.202 62.100 0.049 0.000 1.168 83 T CB 0.855 69.707 68.868 -0.026 0.000 0.911 83 T HN 0.172 nan 8.240 nan 0.000 0.535 84 A N 3.355 126.176 122.820 0.002 0.000 2.375 84 A HA 0.675 4.997 4.320 0.002 0.000 0.299 84 A C -0.680 176.756 177.584 -0.245 0.000 1.044 84 A CA -1.047 50.892 52.037 -0.164 0.000 0.585 84 A CB 0.654 19.467 19.000 -0.312 0.000 1.438 84 A HN 0.571 nan 8.150 nan 0.000 0.574 85 T N 0.646 114.965 114.554 -0.393 0.000 2.829 85 T HA 0.678 5.029 4.350 0.002 0.000 0.280 85 T C -1.522 172.800 174.700 -0.630 0.000 0.999 85 T CA 0.102 61.983 62.100 -0.365 0.000 0.983 85 T CB 0.691 69.418 68.868 -0.235 0.000 0.968 85 T HN 0.398 nan 8.240 nan 0.000 0.446 86 Y N 1.229 121.438 120.300 -0.152 0.000 2.429 86 Y HA 0.627 5.178 4.550 0.001 0.000 0.342 86 Y C -0.634 175.218 175.900 -0.081 0.000 1.004 86 Y CA -1.022 57.093 58.100 0.026 0.000 1.075 86 Y CB 1.392 39.937 38.460 0.141 0.000 1.214 86 Y HN 0.585 nan 8.280 nan 0.000 0.455 87 Y N 1.078 121.684 120.300 0.510 0.000 2.462 87 Y HA 0.572 5.123 4.550 0.001 0.000 0.346 87 Y C -0.086 176.137 175.900 0.538 0.000 0.976 87 Y CA -1.396 56.984 58.100 0.467 0.000 1.044 87 Y CB 1.595 40.241 38.460 0.310 0.000 1.230 87 Y HN 0.785 nan 8.280 nan 0.000 0.455 88 c N 2.397 121.221 118.600 0.375 0.000 2.399 88 c HA 0.937 5.508 4.570 0.002 0.000 0.348 88 c C -0.909 173.210 174.090 0.048 0.000 1.183 88 c CA -0.964 55.240 56.329 -0.209 0.000 2.023 88 c CB 0.872 42.754 42.510 -1.047 0.000 2.361 88 c HN 0.840 nan 8.230 nan 0.000 0.521 89 L N 2.436 123.568 121.223 -0.152 0.000 2.455 89 L HA 0.689 5.031 4.340 0.002 0.000 0.264 89 L C -0.792 175.899 176.870 -0.299 0.000 0.968 89 L CA -0.197 54.440 54.840 -0.339 0.000 0.827 89 L CB 2.081 43.801 42.059 -0.566 0.000 1.317 89 L HN 1.007 nan 8.230 nan 0.000 0.407 90 Q N 1.812 121.441 119.800 -0.286 0.000 2.312 90 Q HA 0.518 4.859 4.340 0.002 0.000 0.263 90 Q C -0.860 174.950 176.000 -0.315 0.000 0.995 90 Q CA 0.138 55.791 55.803 -0.250 0.000 0.853 90 Q CB 1.222 29.841 28.738 -0.197 0.000 1.300 90 Q HN 0.800 nan 8.270 nan 0.000 0.448 91 H N 0.626 119.336 119.070 -0.600 0.000 2.492 91 H HA 0.468 5.026 4.556 0.002 0.000 0.264 91 H C 0.859 176.014 175.328 -0.288 0.000 1.150 91 H CA -0.499 54.876 56.048 -1.123 0.000 0.962 91 H CB 0.592 29.258 29.762 -1.826 0.000 1.766 91 H HN 0.778 nan 8.280 nan 0.000 0.589 92 G N 0.847 109.539 108.800 -0.181 0.000 2.432 92 G HA2 -0.130 3.831 3.960 0.002 0.000 0.219 92 G HA3 -0.130 3.831 3.960 0.002 0.000 0.219 92 G C 0.382 175.290 174.900 0.012 0.000 1.135 92 G CA 0.841 45.864 45.100 -0.129 0.000 0.767 92 G HN 0.705 nan 8.290 nan 0.000 0.550 93 E N -1.236 119.041 120.200 0.129 0.000 2.388 93 E HA 0.431 4.783 4.350 0.002 0.000 0.280 93 E C -1.588 175.243 176.600 0.386 0.000 1.019 93 E CA -0.782 55.764 56.400 0.243 0.000 0.806 93 E CB 0.540 30.306 29.700 0.109 0.000 1.246 93 E HN -0.075 nan 8.360 nan 0.000 0.443 94 S N 2.424 118.293 115.700 0.282 0.000 2.565 94 S HA 0.392 4.863 4.470 0.002 0.000 0.274 94 S C -1.939 172.686 174.600 0.041 0.000 1.309 94 S CA -0.841 57.397 58.200 0.062 0.000 1.043 94 S CB 0.483 63.583 63.200 -0.168 0.000 0.939 94 S HN 0.453 nan 8.310 nan 0.000 0.504 95 P HA 0.276 nan 4.420 nan 0.000 0.275 95 P C -0.819 176.567 177.300 0.143 0.000 1.227 95 P CA -0.396 62.688 63.100 -0.027 0.000 0.781 95 P CB 0.314 31.999 31.700 -0.025 0.000 0.906 96 F N 1.126 121.054 119.950 -0.037 0.000 2.450 96 F HA 0.323 4.851 4.527 0.002 0.000 0.339 96 F C 1.491 177.221 175.800 -0.116 0.000 1.146 96 F CA -0.303 57.650 58.000 -0.078 0.000 1.267 96 F CB 0.014 38.940 39.000 -0.123 0.000 1.178 96 F HN 0.298 nan 8.300 nan 0.000 0.585 97 T N -0.698 113.873 114.554 0.028 0.000 2.909 97 T HA 0.681 5.032 4.350 0.002 0.000 0.299 97 T C -0.928 173.684 174.700 -0.146 0.000 1.073 97 T CA -0.778 61.308 62.100 -0.023 0.000 0.999 97 T CB 1.383 70.277 68.868 0.044 0.000 1.098 97 T HN 0.122 nan 8.240 nan 0.000 0.477 98 F N 0.901 120.876 119.950 0.040 0.000 2.399 98 F HA 0.667 5.195 4.527 0.002 0.000 0.328 98 F C 1.432 177.287 175.800 0.092 0.000 1.084 98 F CA -0.036 57.995 58.000 0.053 0.000 1.053 98 F CB 1.160 40.167 39.000 0.011 0.000 1.209 98 F HN 1.004 nan 8.300 nan 0.000 0.502 99 G N -0.184 108.829 108.800 0.354 0.000 2.616 99 G HA2 0.305 4.266 3.960 0.002 0.000 0.268 99 G HA3 0.305 4.266 3.960 0.002 0.000 0.268 99 G C 0.496 175.602 174.900 0.343 0.000 1.213 99 G CA -0.107 45.150 45.100 0.263 0.000 0.926 99 G HN 0.721 nan 8.290 nan 0.000 0.523 100 S N -1.034 114.814 115.700 0.246 0.000 2.603 100 S HA 0.404 4.875 4.470 0.002 0.000 0.220 100 S C 1.241 175.965 174.600 0.206 0.000 0.967 100 S CA 0.553 58.894 58.200 0.234 0.000 0.920 100 S CB -0.759 62.531 63.200 0.150 0.000 0.773 100 S HN 2.345 nan 8.310 nan 0.000 0.529 101 G N -0.106 108.778 108.800 0.139 0.000 2.787 101 G HA2 -0.042 3.919 3.960 0.002 0.000 0.685 101 G HA3 -0.042 3.919 3.960 0.002 0.000 0.685 101 G C -0.610 174.237 174.900 -0.089 0.000 1.437 101 G CA -0.465 44.497 45.100 -0.230 0.000 0.872 101 G HN 0.577 nan 8.290 nan 0.000 0.566 102 T N 1.230 115.721 114.554 -0.105 0.000 2.881 102 T HA 0.500 4.851 4.350 0.002 0.000 0.291 102 T C 0.107 174.817 174.700 0.017 0.000 0.990 102 T CA -0.596 61.519 62.100 0.026 0.000 0.976 102 T CB 1.601 70.546 68.868 0.128 0.000 0.970 102 T HN 0.705 nan 8.240 nan 0.000 0.438 103 K N 3.738 124.146 120.400 0.014 0.000 2.267 103 K HA 0.436 4.758 4.320 0.002 0.000 0.282 103 K C -0.787 175.858 176.600 0.076 0.000 1.078 103 K CA -0.741 55.559 56.287 0.021 0.000 0.903 103 K CB 0.313 32.818 32.500 0.009 0.000 1.111 103 K HN 0.324 nan 8.250 nan 0.000 0.475 104 L N 4.285 125.585 121.223 0.128 0.000 2.282 104 L HA 0.394 4.735 4.340 0.002 0.000 0.288 104 L C -1.247 175.694 176.870 0.118 0.000 1.033 104 L CA 0.100 55.030 54.840 0.150 0.000 0.807 104 L CB 1.243 43.460 42.059 0.264 0.000 1.209 104 L HN 0.592 nan 8.230 nan 0.000 0.423 105 E N 4.235 124.496 120.200 0.101 0.000 2.277 105 E HA 0.595 4.946 4.350 0.002 0.000 0.266 105 E C -1.244 175.409 176.600 0.088 0.000 0.901 105 E CA -0.573 55.893 56.400 0.110 0.000 0.782 105 E CB 1.869 31.673 29.700 0.174 0.000 1.228 105 E HN 0.545 nan 8.360 nan 0.000 0.424 106 L N 1.685 122.944 121.223 0.061 0.000 2.292 106 L HA 0.383 4.724 4.340 0.002 0.000 0.284 106 L C 0.297 177.174 176.870 0.012 0.000 1.065 106 L CA -0.445 54.397 54.840 0.003 0.000 0.806 106 L CB 0.616 42.636 42.059 -0.065 0.000 1.175 106 L HN 0.304 nan 8.230 nan 0.000 0.431 107 K N 4.841 125.239 120.400 -0.003 0.000 2.231 107 K HA 0.218 4.539 4.320 0.002 0.000 0.255 107 K C 0.205 176.708 176.600 -0.162 0.000 1.108 107 K CA -0.408 55.894 56.287 0.024 0.000 0.997 107 K CB 0.402 32.951 32.500 0.083 0.000 1.549 107 K HN 0.632 nan 8.250 nan 0.000 0.419 108 R N 1.432 121.607 120.500 -0.543 0.000 2.271 108 R HA 0.602 4.943 4.340 0.002 0.000 0.175 108 R C -0.425 175.687 176.300 -0.313 0.000 1.055 108 R CA -0.761 55.061 56.100 -0.464 0.000 1.336 108 R CB 0.091 30.069 30.300 -0.536 0.000 1.733 108 R HN 0.222 nan 8.270 nan 0.000 0.565 109 A N 0.681 123.374 122.820 -0.211 0.000 2.337 109 A HA 0.351 4.673 4.320 0.002 0.000 0.329 109 A C -1.060 176.629 177.584 0.174 0.000 1.146 109 A CA -0.917 51.132 52.037 0.019 0.000 0.800 109 A CB 0.800 19.806 19.000 0.010 0.000 1.220 109 A HN 0.678 nan 8.150 nan 0.000 0.472 110 D N 0.694 121.256 120.400 0.269 0.000 2.601 110 D HA 0.327 4.968 4.640 0.002 0.000 0.229 110 D C 0.164 176.600 176.300 0.227 0.000 1.140 110 D CA 1.748 55.925 54.000 0.296 0.000 0.862 110 D CB 0.646 41.551 40.800 0.175 0.000 1.192 110 D HN 0.823 nan 8.370 nan 0.000 0.480 111 A N 0.949 123.926 122.820 0.262 0.000 2.465 111 A HA 0.618 4.939 4.320 0.002 0.000 0.292 111 A C -0.542 177.181 177.584 0.233 0.000 1.041 111 A CA -0.572 51.593 52.037 0.213 0.000 0.718 111 A CB 1.433 20.561 19.000 0.213 0.000 1.266 111 A HN 0.546 nan 8.150 nan 0.000 0.403 112 A N 4.066 126.982 122.820 0.159 0.000 2.371 112 A HA 0.778 5.100 4.320 0.002 0.000 0.257 112 A C -1.823 175.865 177.584 0.172 0.000 1.089 112 A CA -1.224 50.890 52.037 0.128 0.000 0.794 112 A CB -0.262 18.779 19.000 0.068 0.000 1.029 112 A HN 0.654 nan 8.150 nan 0.000 0.488 113 P HA 0.247 nan 4.420 nan 0.000 0.277 113 P C -0.452 176.927 177.300 0.131 0.000 1.276 113 P CA -0.010 63.215 63.100 0.208 0.000 0.788 113 P CB 0.567 32.289 31.700 0.038 0.000 1.114 114 T N 0.219 114.862 114.554 0.149 0.000 3.009 114 T HA 0.305 4.657 4.350 0.002 0.000 0.346 114 T C -0.187 174.587 174.700 0.122 0.000 1.092 114 T CA -0.371 61.794 62.100 0.109 0.000 1.080 114 T CB 0.149 69.082 68.868 0.107 0.000 1.037 114 T HN 0.058 nan 8.240 nan 0.000 0.487 115 V N 2.892 122.852 119.914 0.077 0.000 2.732 115 V HA 0.568 4.689 4.120 0.002 0.000 0.297 115 V C 0.402 176.545 176.094 0.081 0.000 1.060 115 V CA -0.382 61.962 62.300 0.074 0.000 1.038 115 V CB 1.590 33.409 31.823 -0.006 0.000 1.003 115 V HN 0.877 nan 8.190 nan 0.000 0.481 116 S N 4.117 119.895 115.700 0.129 0.000 2.511 116 S HA 0.410 4.881 4.470 0.002 0.000 0.233 116 S C -0.554 174.043 174.600 -0.004 0.000 1.104 116 S CA -0.347 57.885 58.200 0.052 0.000 1.129 116 S CB 0.973 64.338 63.200 0.276 0.000 1.159 116 S HN 0.685 nan 8.310 nan 0.000 0.451 117 I N 3.253 123.732 120.570 -0.151 0.000 2.575 117 I HA 0.531 4.702 4.170 0.002 0.000 0.285 117 I C -1.483 174.422 176.117 -0.353 0.000 1.085 117 I CA -0.235 61.025 61.300 -0.068 0.000 1.403 117 I CB 0.359 38.392 38.000 0.055 0.000 1.409 117 I HN 0.421 nan 8.210 nan 0.000 0.557 118 F N 6.768 126.574 119.950 -0.240 0.000 2.556 118 F HA 0.538 5.066 4.527 0.001 0.000 0.314 118 F C -2.319 173.200 175.800 -0.469 0.000 1.106 118 F CA -2.313 55.468 58.000 -0.364 0.000 0.911 118 F CB 1.487 40.297 39.000 -0.316 0.000 1.190 118 F HN 0.292 nan 8.300 nan 0.000 0.448 119 P HA 0.234 nan 4.420 nan 0.000 0.279 119 P C -2.417 174.777 177.300 -0.177 0.000 1.239 119 P CA -1.144 61.660 63.100 -0.493 0.000 0.789 119 P CB 0.167 31.525 31.700 -0.571 0.000 0.933 120 P HA -0.036 nan 4.420 nan 0.000 0.267 120 P C -0.174 177.053 177.300 -0.123 0.000 1.201 120 P CA 0.260 63.222 63.100 -0.231 0.000 0.775 120 P CB 0.341 31.762 31.700 -0.464 0.000 0.854 121 S N -0.286 115.355 115.700 -0.098 0.000 2.693 121 S HA 0.222 4.693 4.470 0.002 0.000 0.276 121 S C 1.542 176.122 174.600 -0.035 0.000 1.192 121 S CA 0.093 58.263 58.200 -0.049 0.000 0.994 121 S CB 0.865 64.038 63.200 -0.044 0.000 1.012 121 S HN 0.591 nan 8.310 nan 0.000 0.550 122 S N 0.783 116.478 115.700 -0.010 0.000 2.345 122 S HA -0.140 4.331 4.470 0.002 0.000 0.219 122 S C 1.421 176.017 174.600 -0.007 0.000 1.031 122 S CA 1.186 59.387 58.200 0.002 0.000 0.984 122 S CB -1.150 62.058 63.200 0.013 0.000 0.874 122 S HN 0.777 nan 8.310 nan 0.000 0.451 123 E N 1.383 121.576 120.200 -0.011 0.000 2.171 123 E HA -0.193 4.158 4.350 0.002 0.000 0.197 123 E C 2.229 178.815 176.600 -0.023 0.000 0.997 123 E CA 1.563 57.955 56.400 -0.014 0.000 0.810 123 E CB -0.358 29.333 29.700 -0.015 0.000 0.738 123 E HN 0.784 nan 8.360 nan 0.000 0.467 124 Q N 0.242 120.020 119.800 -0.037 0.000 2.049 124 Q HA -0.090 4.251 4.340 0.002 0.000 0.198 124 Q C 2.092 178.064 176.000 -0.047 0.000 0.971 124 Q CA 0.928 56.700 55.803 -0.052 0.000 0.833 124 Q CB -0.025 28.665 28.738 -0.081 0.000 0.896 124 Q HN 0.320 nan 8.270 nan 0.000 0.434 125 L N 0.317 121.514 121.223 -0.043 0.000 2.191 125 L HA -0.150 4.191 4.340 0.002 0.000 0.212 125 L C 2.250 179.119 176.870 -0.002 0.000 1.103 125 L CA 1.175 56.003 54.840 -0.020 0.000 0.769 125 L CB -0.427 41.636 42.059 0.006 0.000 0.908 125 L HN 0.281 nan 8.230 nan 0.000 0.438 126 T N -1.002 113.550 114.554 -0.004 0.000 2.897 126 T HA -0.098 4.253 4.350 0.002 0.000 0.271 126 T C 0.884 175.583 174.700 -0.002 0.000 1.084 126 T CA 0.790 62.891 62.100 0.001 0.000 1.123 126 T CB -0.101 68.766 68.868 -0.002 0.000 0.865 126 T HN 0.201 nan 8.240 nan 0.000 0.496 127 S N 0.229 115.924 115.700 -0.009 0.000 2.472 127 S HA 0.521 4.992 4.470 0.002 0.000 0.303 127 S C 0.821 175.414 174.600 -0.011 0.000 1.099 127 S CA -0.962 57.232 58.200 -0.010 0.000 1.077 127 S CB 1.740 64.930 63.200 -0.017 0.000 1.031 127 S HN 0.344 nan 8.310 nan 0.000 0.487 128 G N 1.829 110.626 108.800 -0.004 0.000 2.729 128 G HA2 0.421 4.383 3.960 0.002 0.000 0.275 128 G HA3 0.421 4.383 3.960 0.002 0.000 0.275 128 G C 0.341 175.235 174.900 -0.010 0.000 0.677 128 G CA -0.000 45.100 45.100 0.000 0.000 2.102 128 G HN 0.896 nan 8.290 nan 0.000 0.567 129 G N -1.174 107.611 108.800 -0.025 0.000 2.733 129 G HA2 0.763 4.724 3.960 0.002 0.000 0.297 129 G HA3 0.763 4.724 3.960 0.002 0.000 0.297 129 G C -1.185 173.660 174.900 -0.092 0.000 1.452 129 G CA 0.109 45.180 45.100 -0.049 0.000 0.940 129 G HN 1.025 nan 8.290 nan 0.000 0.547 130 A N 0.571 123.307 122.820 -0.139 0.000 2.486 130 A HA 0.937 5.259 4.320 0.002 0.000 0.300 130 A C -0.365 177.055 177.584 -0.273 0.000 1.048 130 A CA -0.576 51.304 52.037 -0.262 0.000 0.696 130 A CB 1.960 20.699 19.000 -0.435 0.000 1.278 130 A HN 1.288 nan 8.150 nan 0.000 0.405 131 S N 0.060 115.586 115.700 -0.289 0.000 2.536 131 S HA 0.633 5.104 4.470 0.002 0.000 0.287 131 S C -0.923 173.518 174.600 -0.265 0.000 1.101 131 S CA -0.517 57.528 58.200 -0.257 0.000 0.950 131 S CB 1.808 64.899 63.200 -0.182 0.000 1.056 131 S HN 0.842 nan 8.310 nan 0.000 0.481 132 V N 2.881 122.633 119.914 -0.271 0.000 2.305 132 V HA 0.396 4.518 4.120 0.002 0.000 0.275 132 V C -0.012 176.068 176.094 -0.023 0.000 1.020 132 V CA -0.754 61.470 62.300 -0.127 0.000 0.811 132 V CB 1.074 32.846 31.823 -0.084 0.000 1.031 132 V HN 0.711 nan 8.190 nan 0.000 0.439 133 V N 5.081 124.991 119.914 -0.006 0.000 2.546 133 V HA 0.619 4.740 4.120 0.002 0.000 0.284 133 V C -0.142 175.992 176.094 0.067 0.000 1.050 133 V CA -0.012 62.272 62.300 -0.028 0.000 0.981 133 V CB 1.302 32.940 31.823 -0.307 0.000 0.990 133 V HN 0.975 nan 8.190 nan 0.000 0.474 134 c N 7.097 125.792 118.600 0.158 0.000 2.455 134 c HA 0.697 5.268 4.570 0.002 0.000 0.320 134 c C -0.564 173.596 174.090 0.117 0.000 1.226 134 c CA -0.835 55.559 56.329 0.108 0.000 1.569 134 c CB 0.367 42.896 42.510 0.032 0.000 2.200 134 c HN 0.898 nan 8.230 nan 0.000 0.491 135 F N 5.457 125.511 119.950 0.173 0.000 2.444 135 F HA 0.582 5.111 4.527 0.003 0.000 0.342 135 F C -0.336 175.518 175.800 0.091 0.000 1.121 135 F CA -0.933 57.139 58.000 0.120 0.000 0.997 135 F CB 1.471 40.565 39.000 0.157 0.000 1.130 135 F HN 0.222 nan 8.300 nan 0.000 0.454 136 L N 4.795 126.187 121.223 0.281 0.000 2.301 136 L HA 0.353 4.694 4.340 0.002 0.000 0.278 136 L C -0.513 176.577 176.870 0.366 0.000 1.022 136 L CA -0.413 54.557 54.840 0.218 0.000 0.854 136 L CB 0.571 42.654 42.059 0.040 0.000 1.226 136 L HN 0.471 nan 8.230 nan 0.000 0.429 137 N N 2.496 121.369 118.700 0.289 0.000 2.405 137 N HA 0.328 5.069 4.740 0.002 0.000 0.299 137 N C -0.541 175.099 175.510 0.217 0.000 1.075 137 N CA -0.808 52.362 53.050 0.200 0.000 0.884 137 N CB 1.215 39.754 38.487 0.087 0.000 1.194 137 N HN 0.389 nan 8.380 nan 0.000 0.491 138 N N 0.344 119.079 118.700 0.058 0.000 2.560 138 N HA -0.221 4.521 4.740 0.002 0.000 0.296 138 N C -1.338 174.264 175.510 0.152 0.000 1.257 138 N CA 0.870 53.924 53.050 0.007 0.000 0.717 138 N CB -1.279 37.222 38.487 0.023 0.000 0.951 138 N HN 0.493 nan 8.380 nan 0.000 0.542 139 F N -0.828 119.218 119.950 0.160 0.000 2.664 139 F HA 0.862 5.391 4.527 0.003 0.000 0.317 139 F C -0.869 175.126 175.800 0.324 0.000 1.108 139 F CA -1.474 56.639 58.000 0.189 0.000 0.957 139 F CB 1.483 40.567 39.000 0.140 0.000 1.365 139 F HN 0.127 nan 8.300 nan 0.000 0.475 140 Y N 1.544 122.094 120.300 0.417 0.000 2.465 140 Y HA 0.503 5.055 4.550 0.002 0.000 0.323 140 Y C -3.048 173.006 175.900 0.258 0.000 1.191 140 Y CA -1.972 56.325 58.100 0.329 0.000 1.082 140 Y CB 2.151 40.737 38.460 0.211 0.000 1.334 140 Y HN 0.601 nan 8.280 nan 0.000 0.449 141 P HA 0.044 nan 4.420 nan 0.000 0.274 141 P C -0.075 177.121 177.300 -0.173 0.000 1.264 141 P CA 0.031 62.601 63.100 -0.882 0.000 0.795 141 P CB 1.175 32.470 31.700 -0.676 0.000 1.064 142 K N -0.394 119.760 120.400 -0.410 0.000 2.148 142 K HA -0.074 4.247 4.320 0.002 0.000 0.204 142 K C 0.097 176.730 176.600 0.055 0.000 1.050 142 K CA 0.922 56.977 56.287 -0.387 0.000 0.942 142 K CB -0.263 31.497 32.500 -1.233 0.000 0.724 142 K HN 0.369 nan 8.250 nan 0.000 0.446 143 D N 0.897 121.254 120.400 -0.073 0.000 2.382 143 D HA 0.196 4.837 4.640 0.002 0.000 0.245 143 D C -0.302 176.052 176.300 0.090 0.000 1.120 143 D CA 0.418 54.420 54.000 0.004 0.000 0.890 143 D CB 1.225 41.977 40.800 -0.080 0.000 1.201 143 D HN 0.251 nan 8.370 nan 0.000 0.433 144 I N 1.045 121.707 120.570 0.154 0.000 2.746 144 I HA 0.093 4.265 4.170 0.002 0.000 0.290 144 I C -1.339 174.831 176.117 0.089 0.000 1.600 144 I CA -0.566 60.758 61.300 0.041 0.000 1.019 144 I CB 1.487 39.391 38.000 -0.160 0.000 1.426 144 I HN 0.172 nan 8.210 nan 0.000 0.460 145 N N 4.801 123.508 118.700 0.012 0.000 2.509 145 N HA 0.588 5.330 4.740 0.002 0.000 0.287 145 N C -1.407 174.085 175.510 -0.030 0.000 1.121 145 N CA -0.590 52.474 53.050 0.024 0.000 0.977 145 N CB 2.298 40.789 38.487 0.007 0.000 1.167 145 N HN 0.156 nan 8.380 nan 0.000 0.476 146 V N 2.504 122.415 119.914 -0.006 0.000 2.525 146 V HA 0.307 4.428 4.120 0.002 0.000 0.299 146 V C -0.745 175.329 176.094 -0.033 0.000 1.034 146 V CA -0.563 61.696 62.300 -0.069 0.000 0.863 146 V CB 1.588 33.382 31.823 -0.048 0.000 0.999 146 V HN 0.621 nan 8.190 nan 0.000 0.423 147 K N 4.090 124.413 120.400 -0.128 0.000 2.316 147 K HA 0.585 4.906 4.320 0.002 0.000 0.251 147 K C -1.640 174.865 176.600 -0.158 0.000 0.934 147 K CA -0.519 55.743 56.287 -0.042 0.000 0.802 147 K CB 2.452 34.940 32.500 -0.019 0.000 1.171 147 K HN 0.489 nan 8.250 nan 0.000 0.426 148 W N 1.685 122.996 121.300 0.018 0.000 2.627 148 W HA 0.436 5.097 4.660 0.001 0.000 0.339 148 W C -0.326 176.204 176.519 0.019 0.000 1.058 148 W CA -0.574 56.791 57.345 0.033 0.000 1.223 148 W CB 1.458 30.947 29.460 0.049 0.000 1.389 148 W HN 0.170 nan 8.180 nan 0.000 0.541 149 K N 3.845 124.395 120.400 0.249 0.000 2.579 149 K HA 0.343 4.664 4.320 0.002 0.000 0.250 149 K C -0.942 175.712 176.600 0.091 0.000 0.952 149 K CA -0.832 55.526 56.287 0.118 0.000 0.857 149 K CB 1.478 33.999 32.500 0.035 0.000 1.123 149 K HN 0.190 nan 8.250 nan 0.000 0.433 150 I N 3.929 124.515 120.570 0.025 0.000 2.436 150 I HA 0.012 4.183 4.170 0.002 0.000 0.289 150 I C 0.940 176.931 176.117 -0.211 0.000 1.083 150 I CA 0.622 61.849 61.300 -0.122 0.000 1.372 150 I CB -0.624 37.233 38.000 -0.240 0.000 1.408 150 I HN 0.778 nan 8.210 nan 0.000 0.516 151 D N 5.218 125.437 120.400 -0.301 0.000 3.685 151 D HA -0.230 4.411 4.640 0.002 0.000 0.152 151 D C 1.311 177.539 176.300 -0.120 0.000 0.966 151 D CA 1.937 55.813 54.000 -0.207 0.000 1.085 151 D CB -0.828 39.906 40.800 -0.109 0.000 0.521 151 D HN 0.664 nan 8.370 nan 0.000 0.543 152 G N -0.173 108.580 108.800 -0.077 0.000 2.719 152 G HA2 0.244 4.205 3.960 0.002 0.000 0.211 152 G HA3 0.244 4.205 3.960 0.002 0.000 0.211 152 G C 0.647 175.526 174.900 -0.035 0.000 1.140 152 G CA 1.196 46.265 45.100 -0.050 0.000 0.790 152 G HN 0.443 nan 8.290 nan 0.000 0.529 153 S N -0.392 115.286 115.700 -0.037 0.000 2.730 153 S HA 0.451 4.922 4.470 0.002 0.000 0.284 153 S C -0.604 173.986 174.600 -0.017 0.000 1.153 153 S CA -0.628 57.558 58.200 -0.023 0.000 0.995 153 S CB 1.492 64.680 63.200 -0.020 0.000 1.058 153 S HN 0.236 nan 8.310 nan 0.000 0.552 154 E N 1.661 121.861 120.200 0.000 0.000 2.113 154 E HA 0.387 4.738 4.350 0.002 0.000 0.273 154 E C -0.730 175.874 176.600 0.007 0.000 0.924 154 E CA -0.645 55.768 56.400 0.022 0.000 0.764 154 E CB 0.625 30.346 29.700 0.036 0.000 1.104 154 E HN 0.669 nan 8.360 nan 0.000 0.406 155 R N 2.948 123.446 120.500 -0.002 0.000 2.795 155 R HA 0.376 4.718 4.340 0.002 0.000 0.275 155 R C -0.439 175.861 176.300 -0.001 0.000 0.981 155 R CA -1.065 55.029 56.100 -0.011 0.000 0.917 155 R CB 1.249 31.523 30.300 -0.045 0.000 1.202 155 R HN 0.288 nan 8.270 nan 0.000 0.469 156 Q N 1.271 121.074 119.800 0.004 0.000 2.352 156 Q HA 0.185 4.526 4.340 0.002 0.000 0.260 156 Q C -0.789 175.208 176.000 -0.006 0.000 0.976 156 Q CA 0.636 56.442 55.803 0.004 0.000 0.881 156 Q CB 1.385 30.129 28.738 0.010 0.000 1.235 156 Q HN 0.966 nan 8.270 nan 0.000 0.419 157 N N -0.329 118.360 118.700 -0.018 0.000 2.626 157 N HA 0.273 5.014 4.740 0.002 0.000 0.339 157 N C -0.861 174.620 175.510 -0.048 0.000 0.610 157 N CA 0.117 53.149 53.050 -0.031 0.000 1.434 157 N CB 0.919 39.380 38.487 -0.043 0.000 1.551 157 N HN 0.570 nan 8.380 nan 0.000 1.653 158 G N 1.095 109.845 108.800 -0.082 0.000 1.932 158 G HA2 0.378 4.339 3.960 0.002 0.000 0.260 158 G HA3 0.378 4.339 3.960 0.002 0.000 0.260 158 G C -1.940 172.873 174.900 -0.146 0.000 1.708 158 G CA -0.526 44.522 45.100 -0.087 0.000 0.912 158 G HN 0.103 nan 8.290 nan 0.000 0.710 159 V N 2.856 122.717 119.914 -0.089 0.000 2.540 159 V HA 0.742 4.864 4.120 0.002 0.000 0.302 159 V C 0.046 176.140 176.094 -0.000 0.000 1.035 159 V CA -0.799 61.449 62.300 -0.087 0.000 0.873 159 V CB 1.812 33.640 31.823 0.008 0.000 0.992 159 V HN 0.684 nan 8.190 nan 0.000 0.428 160 L N 4.667 125.893 121.223 0.005 0.000 2.376 160 L HA 0.607 4.948 4.340 0.002 0.000 0.275 160 L C -0.719 176.194 176.870 0.073 0.000 0.987 160 L CA -0.517 54.353 54.840 0.049 0.000 0.828 160 L CB 2.063 44.138 42.059 0.026 0.000 1.249 160 L HN 0.584 nan 8.230 nan 0.000 0.409 161 N N 1.594 120.351 118.700 0.094 0.000 2.362 161 N HA 0.471 5.212 4.740 0.002 0.000 0.298 161 N C -1.031 174.526 175.510 0.080 0.000 1.048 161 N CA -0.354 52.696 53.050 -0.000 0.000 0.858 161 N CB 2.373 40.796 38.487 -0.106 0.000 1.218 161 N HN 0.400 nan 8.380 nan 0.000 0.488 162 S N 1.457 117.142 115.700 -0.025 0.000 2.614 162 S HA 0.522 4.993 4.470 0.002 0.000 0.288 162 S C -1.519 173.130 174.600 0.082 0.000 1.137 162 S CA -0.736 57.556 58.200 0.153 0.000 0.992 162 S CB 0.698 63.982 63.200 0.141 0.000 1.026 162 S HN 0.400 nan 8.310 nan 0.000 0.486 163 W N 3.342 124.700 121.300 0.097 0.000 2.551 163 W HA 0.360 5.021 4.660 0.001 0.000 0.330 163 W C 0.656 177.192 176.519 0.029 0.000 1.063 163 W CA -0.752 56.647 57.345 0.090 0.000 1.222 163 W CB 1.892 31.407 29.460 0.092 0.000 1.349 163 W HN 0.746 nan 8.180 nan 0.000 0.536 164 T N -1.170 113.505 114.554 0.202 0.000 2.847 164 T HA 0.224 4.575 4.350 0.002 0.000 0.279 164 T C 0.057 174.802 174.700 0.075 0.000 0.984 164 T CA -0.656 61.457 62.100 0.022 0.000 0.988 164 T CB 1.724 70.549 68.868 -0.072 0.000 1.040 164 T HN 0.208 nan 8.240 nan 0.000 0.528 165 D N 0.375 120.730 120.400 -0.076 0.000 2.383 165 D HA 0.118 4.759 4.640 0.002 0.000 0.248 165 D C 0.355 176.553 176.300 -0.170 0.000 1.170 165 D CA -0.257 53.712 54.000 -0.052 0.000 0.977 165 D CB 0.760 41.468 40.800 -0.152 0.000 1.120 165 D HN 0.675 nan 8.370 nan 0.000 0.481 166 Q N 0.775 120.392 119.800 -0.305 0.000 2.386 166 Q HA -0.063 4.279 4.340 0.002 0.000 0.282 166 Q C -0.323 175.450 176.000 -0.380 0.000 1.050 166 Q CA 0.115 55.513 55.803 -0.675 0.000 0.918 166 Q CB 0.668 29.026 28.738 -0.633 0.000 1.266 166 Q HN 0.301 nan 8.270 nan 0.000 0.423 167 D N 1.471 121.644 120.400 -0.379 0.000 2.350 167 D HA 0.030 4.671 4.640 0.002 0.000 0.249 167 D C 0.062 176.258 176.300 -0.173 0.000 1.119 167 D CA 0.092 53.953 54.000 -0.231 0.000 0.886 167 D CB 1.301 41.978 40.800 -0.205 0.000 1.195 167 D HN 0.619 nan 8.370 nan 0.000 0.437 168 S N 3.199 118.826 115.700 -0.121 0.000 2.406 168 S HA -0.094 4.377 4.470 0.002 0.000 0.228 168 S C 1.635 176.191 174.600 -0.072 0.000 1.020 168 S CA 0.813 58.964 58.200 -0.082 0.000 0.965 168 S CB 0.318 63.486 63.200 -0.054 0.000 0.798 168 S HN 0.502 nan 8.310 nan 0.000 0.488 169 K N 1.244 121.599 120.400 -0.076 0.000 2.020 169 K HA -0.035 4.286 4.320 0.002 0.000 0.206 169 K C 1.486 178.042 176.600 -0.074 0.000 1.038 169 K CA 1.446 57.695 56.287 -0.063 0.000 0.947 169 K CB -0.169 32.300 32.500 -0.053 0.000 0.744 169 K HN 0.373 nan 8.250 nan 0.000 0.442 170 D N -0.646 119.701 120.400 -0.089 0.000 2.369 170 D HA 0.040 4.681 4.640 0.002 0.000 0.211 170 D C -0.146 176.076 176.300 -0.131 0.000 1.077 170 D CA 0.113 54.058 54.000 -0.092 0.000 0.842 170 D CB 0.473 41.231 40.800 -0.070 0.000 0.947 170 D HN -0.074 nan 8.370 nan 0.000 0.509 171 S N -0.521 115.081 115.700 -0.164 0.000 3.635 171 S HA -0.160 4.311 4.470 0.002 0.000 0.328 171 S C 0.516 174.968 174.600 -0.247 0.000 1.135 171 S CA 1.010 59.077 58.200 -0.221 0.000 0.942 171 S CB -2.409 60.662 63.200 -0.216 0.000 0.930 171 S HN 0.836 nan 8.310 nan 0.000 0.512 172 T N -1.604 112.810 114.554 -0.234 0.000 2.910 172 T HA 0.800 5.151 4.350 0.002 0.000 0.279 172 T C -0.382 174.058 174.700 -0.434 0.000 0.989 172 T CA -0.656 61.341 62.100 -0.172 0.000 0.968 172 T CB 1.042 69.852 68.868 -0.096 0.000 1.135 172 T HN 0.157 nan 8.240 nan 0.000 0.562 173 Y N -1.022 119.061 120.300 -0.361 0.000 2.570 173 Y HA 0.685 5.238 4.550 0.004 0.000 0.345 173 Y C 0.271 175.699 175.900 -0.786 0.000 1.014 173 Y CA -0.906 56.930 58.100 -0.441 0.000 1.063 173 Y CB 2.694 40.959 38.460 -0.325 0.000 1.272 173 Y HN 0.761 nan 8.280 nan 0.000 0.477 174 S N 2.488 118.045 115.700 -0.238 0.000 2.570 174 S HA 0.725 5.196 4.470 0.002 0.000 0.286 174 S C -1.335 173.287 174.600 0.036 0.000 1.099 174 S CA -0.847 57.278 58.200 -0.126 0.000 0.913 174 S CB 1.895 65.037 63.200 -0.097 0.000 1.085 174 S HN 0.630 nan 8.310 nan 0.000 0.480 175 M N 2.438 122.101 119.600 0.105 0.000 2.470 175 M HA 0.503 4.985 4.480 0.002 0.000 0.285 175 M C -1.643 174.649 176.300 -0.014 0.000 1.213 175 M CA -0.476 54.741 55.300 -0.138 0.000 0.901 175 M CB 2.153 34.432 32.600 -0.535 0.000 1.718 175 M HN 0.770 nan 8.290 nan 0.000 0.469 176 S N 1.676 117.363 115.700 -0.021 0.000 2.502 176 S HA 0.637 5.108 4.470 0.002 0.000 0.304 176 S C -0.962 173.689 174.600 0.084 0.000 1.097 176 S CA -0.633 57.684 58.200 0.195 0.000 1.045 176 S CB 1.844 65.261 63.200 0.363 0.000 1.019 176 S HN 0.619 nan 8.310 nan 0.000 0.481 177 S N 2.081 117.880 115.700 0.165 0.000 2.456 177 S HA 0.668 5.139 4.470 0.002 0.000 0.316 177 S C -0.800 174.005 174.600 0.341 0.000 1.089 177 S CA -0.402 57.948 58.200 0.250 0.000 1.101 177 S CB 0.738 64.156 63.200 0.362 0.000 0.995 177 S HN 0.805 nan 8.310 nan 0.000 0.468 178 T N 5.314 119.948 114.554 0.134 0.000 2.791 178 T HA 0.369 4.720 4.350 0.002 0.000 0.288 178 T C -0.710 173.804 174.700 -0.310 0.000 0.999 178 T CA -0.421 61.651 62.100 -0.047 0.000 0.952 178 T CB 0.938 69.778 68.868 -0.047 0.000 0.938 178 T HN 0.518 nan 8.240 nan 0.000 0.444 179 L N 4.553 125.335 121.223 -0.734 0.000 2.281 179 L HA 0.479 4.820 4.340 0.002 0.000 0.285 179 L C 0.136 176.722 176.870 -0.475 0.000 1.074 179 L CA 0.350 54.652 54.840 -0.897 0.000 0.817 179 L CB 0.459 41.588 42.059 -1.551 0.000 1.168 179 L HN 0.582 nan 8.230 nan 0.000 0.434 180 T N 6.117 120.484 114.554 -0.312 0.000 2.907 180 T HA 0.736 5.087 4.350 0.002 0.000 0.284 180 T C -0.310 174.290 174.700 -0.166 0.000 1.004 180 T CA -0.439 61.538 62.100 -0.205 0.000 1.063 180 T CB 1.126 69.915 68.868 -0.133 0.000 0.992 180 T HN 0.514 nan 8.240 nan 0.000 0.483 181 L N 0.837 121.981 121.223 -0.131 0.000 2.671 181 L HA 0.485 4.826 4.340 0.002 0.000 0.259 181 L C -0.375 176.471 176.870 -0.040 0.000 1.021 181 L CA -1.198 53.602 54.840 -0.067 0.000 0.871 181 L CB 2.538 44.569 42.059 -0.046 0.000 1.472 181 L HN 0.569 nan 8.230 nan 0.000 0.410 182 T N -0.636 113.924 114.554 0.010 0.000 2.875 182 T HA 0.177 4.528 4.350 0.002 0.000 0.284 182 T C 0.777 175.510 174.700 0.054 0.000 0.995 182 T CA -0.662 61.449 62.100 0.018 0.000 1.060 182 T CB 2.134 71.019 68.868 0.028 0.000 0.967 182 T HN 0.635 nan 8.240 nan 0.000 0.476 183 K N 1.782 122.206 120.400 0.040 0.000 2.030 183 K HA -0.275 4.046 4.320 0.002 0.000 0.222 183 K C 1.243 177.923 176.600 0.134 0.000 1.056 183 K CA 2.304 58.638 56.287 0.077 0.000 0.957 183 K CB -0.174 32.355 32.500 0.047 0.000 0.727 183 K HN 0.571 nan 8.250 nan 0.000 0.452 184 D N 0.314 120.768 120.400 0.089 0.000 2.218 184 D HA -0.132 4.509 4.640 0.002 0.000 0.204 184 D C 1.740 178.098 176.300 0.096 0.000 0.976 184 D CA 0.882 54.930 54.000 0.080 0.000 0.853 184 D CB -0.055 40.774 40.800 0.049 0.000 0.939 184 D HN 0.390 nan 8.370 nan 0.000 0.481 185 E N 0.041 120.315 120.200 0.123 0.000 2.208 185 E HA -0.144 4.207 4.350 0.002 0.000 0.193 185 E C 1.898 178.646 176.600 0.246 0.000 0.988 185 E CA 0.364 56.859 56.400 0.158 0.000 0.828 185 E CB -0.549 29.236 29.700 0.143 0.000 0.763 185 E HN 0.469 nan 8.360 nan 0.000 0.478 186 Y N 2.203 122.567 120.300 0.106 0.000 2.337 186 Y HA -0.029 4.523 4.550 0.002 0.000 0.293 186 Y C 1.477 177.480 175.900 0.172 0.000 1.123 186 Y CA 0.987 59.168 58.100 0.135 0.000 1.201 186 Y CB 0.341 38.807 38.460 0.010 0.000 1.011 186 Y HN -0.137 nan 8.280 nan 0.000 0.545 187 E N 0.886 121.131 120.200 0.077 0.000 2.461 187 E HA -0.046 4.305 4.350 0.002 0.000 0.196 187 E C 1.075 177.631 176.600 -0.073 0.000 1.129 187 E CA 0.385 56.775 56.400 -0.016 0.000 0.902 187 E CB 0.012 29.743 29.700 0.052 0.000 0.963 187 E HN 0.634 nan 8.360 nan 0.000 0.503 188 R N -0.529 119.914 120.500 -0.094 0.000 1.933 188 R HA 0.175 4.517 4.340 0.002 0.000 0.167 188 R C 1.028 177.174 176.300 -0.257 0.000 1.823 188 R CA -0.430 55.552 56.100 -0.196 0.000 1.418 188 R CB -0.253 29.866 30.300 -0.301 0.000 1.174 188 R HN 0.228 nan 8.270 nan 0.000 0.476 189 H N 1.137 120.137 119.070 -0.118 0.000 2.935 189 H HA -0.023 4.534 4.556 0.002 0.000 0.376 189 H C 0.386 175.486 175.328 -0.380 0.000 1.307 189 H CA 0.702 56.608 56.048 -0.236 0.000 1.442 189 H CB 0.545 30.152 29.762 -0.258 0.000 1.427 189 H HN 0.333 nan 8.280 nan 0.000 0.615 190 N N -0.764 117.715 118.700 -0.369 0.000 2.272 190 N HA -0.066 4.675 4.740 0.002 0.000 0.228 190 N C -0.132 175.056 175.510 -0.536 0.000 1.206 190 N CA 0.169 52.981 53.050 -0.398 0.000 0.855 190 N CB 0.753 39.111 38.487 -0.215 0.000 1.248 190 N HN 0.265 nan 8.380 nan 0.000 0.476 191 S N 1.240 116.602 115.700 -0.564 0.000 2.505 191 S HA 0.388 4.859 4.470 0.002 0.000 0.280 191 S C -1.119 173.176 174.600 -0.508 0.000 1.197 191 S CA -0.477 57.452 58.200 -0.452 0.000 1.138 191 S CB -0.560 62.497 63.200 -0.239 0.000 1.010 191 S HN 0.044 nan 8.310 nan 0.000 0.480 192 Y N 2.420 122.544 120.300 -0.293 0.000 2.299 192 Y HA 0.485 5.036 4.550 0.002 0.000 0.326 192 Y C 1.073 176.975 175.900 0.004 0.000 1.164 192 Y CA -0.344 57.694 58.100 -0.105 0.000 1.234 192 Y CB 1.364 39.762 38.460 -0.103 0.000 1.219 192 Y HN 0.352 nan 8.280 nan 0.000 0.497 193 T N 2.019 116.731 114.554 0.264 0.000 3.041 193 T HA 0.411 4.762 4.350 0.002 0.000 0.321 193 T C -1.312 173.326 174.700 -0.103 0.000 1.184 193 T CA -0.922 61.235 62.100 0.095 0.000 1.050 193 T CB 0.457 69.329 68.868 0.007 0.000 1.159 193 T HN 0.791 nan 8.240 nan 0.000 0.469 194 c N 1.802 120.160 118.600 -0.404 0.000 2.345 194 c HA 0.833 5.404 4.570 0.002 0.000 0.323 194 c C -0.059 173.747 174.090 -0.473 0.000 1.276 194 c CA -0.945 54.848 56.329 -0.893 0.000 1.543 194 c CB -0.131 41.460 42.510 -1.532 0.000 2.211 194 c HN 0.911 nan 8.230 nan 0.000 0.493 195 E N 1.274 121.236 120.200 -0.397 0.000 2.212 195 E HA 0.746 5.097 4.350 0.002 0.000 0.270 195 E C -0.463 176.004 176.600 -0.221 0.000 0.956 195 E CA -0.515 55.745 56.400 -0.234 0.000 0.825 195 E CB 2.228 31.837 29.700 -0.151 0.000 1.167 195 E HN 0.994 nan 8.360 nan 0.000 0.400 196 A N 1.584 124.304 122.820 -0.166 0.000 2.422 196 A HA 0.628 4.949 4.320 0.002 0.000 0.302 196 A C -0.565 176.945 177.584 -0.122 0.000 1.041 196 A CA -0.552 51.389 52.037 -0.161 0.000 0.708 196 A CB 1.785 20.668 19.000 -0.195 0.000 1.257 196 A HN 0.488 nan 8.150 nan 0.000 0.414 205 I N 0.465 120.995 120.570 -0.066 0.000 2.533 205 I HA 0.610 4.782 4.170 0.002 0.000 0.290 205 I C -0.897 175.171 176.117 -0.082 0.000 1.056 205 I CA -0.888 60.373 61.300 -0.065 0.000 1.057 205 I CB 2.175 40.134 38.000 -0.069 0.000 1.240 205 I HN 0.003 nan 8.210 nan 0.000 0.423 206 V N 5.645 125.519 119.914 -0.068 0.000 2.962 206 V HA 0.675 4.797 4.120 0.002 0.000 0.313 206 V C -0.690 175.368 176.094 -0.060 0.000 1.099 206 V CA -0.841 61.412 62.300 -0.078 0.000 0.971 206 V CB 2.588 34.373 31.823 -0.064 0.000 1.028 206 V HN 0.567 nan 8.190 nan 0.000 0.430 207 K N 1.793 122.154 120.400 -0.066 0.000 2.557 207 K HA 0.753 5.074 4.320 0.002 0.000 0.257 207 K C -1.061 175.544 176.600 0.008 0.000 0.933 207 K CA -0.409 55.858 56.287 -0.032 0.000 0.820 207 K CB 2.255 34.727 32.500 -0.046 0.000 1.330 207 K HN 1.016 nan 8.250 nan 0.000 0.432 208 S N 0.588 116.331 115.700 0.072 0.000 2.752 208 S HA 0.868 5.339 4.470 0.002 0.000 0.284 208 S C -1.118 173.660 174.600 0.297 0.000 1.189 208 S CA -0.983 57.322 58.200 0.175 0.000 0.835 208 S CB 1.560 64.800 63.200 0.067 0.000 1.192 208 S HN 0.586 nan 8.310 nan 0.000 0.506 209 F N -1.123 118.879 119.950 0.086 0.000 2.703 209 F HA 0.673 5.202 4.527 0.003 0.000 0.308 209 F C -1.353 174.527 175.800 0.133 0.000 1.126 209 F CA -0.950 57.102 58.000 0.088 0.000 0.959 209 F CB 0.554 39.606 39.000 0.086 0.000 1.297 209 F HN 0.702 nan 8.300 nan 0.000 0.441 210 N N 0.000 118.695 118.700 -0.008 0.000 1.763 210 N HA 0.000 4.741 4.740 0.002 0.000 0.220 210 N CA 0.000 52.986 53.050 -0.106 0.000 0.885 210 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667