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 1mhh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGRGSGTD FTLTISSVQA EDQAVYYcKQ AYIPPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.321 176.300 0.036 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 1.706 122.300 120.570 0.041 0.000 2.325 2 I HA 0.323 4.496 4.170 0.006 0.000 0.291 2 I C 0.025 176.167 176.117 0.041 0.000 1.019 2 I CA -0.857 60.474 61.300 0.051 0.000 1.302 2 I CB 1.145 39.187 38.000 0.069 0.000 1.401 2 I HN 0.045 nan 8.210 nan 0.000 0.485 3 V N 7.470 127.412 119.914 0.046 0.000 2.465 3 V HA 0.310 4.434 4.120 0.006 0.000 0.279 3 V C 0.346 176.472 176.094 0.052 0.000 1.045 3 V CA -0.447 61.882 62.300 0.048 0.000 0.938 3 V CB 1.356 33.208 31.823 0.048 0.000 0.986 3 V HN 0.566 nan 8.190 nan 0.000 0.467 4 M N 3.785 123.417 119.600 0.054 0.000 2.149 4 M HA 0.423 4.906 4.480 0.006 0.000 0.342 4 M C -0.277 176.068 176.300 0.075 0.000 1.068 4 M CA -0.138 55.194 55.300 0.053 0.000 0.991 4 M CB 1.212 33.828 32.600 0.027 0.000 1.596 4 M HN 0.526 nan 8.290 nan 0.000 0.439 5 S N 3.439 119.188 115.700 0.083 0.000 2.438 5 S HA 0.500 4.974 4.470 0.006 0.000 0.316 5 S C -0.243 174.424 174.600 0.111 0.000 1.084 5 S CA -0.700 57.555 58.200 0.092 0.000 1.107 5 S CB 1.426 64.676 63.200 0.082 0.000 0.981 5 S HN 0.550 nan 8.310 nan 0.000 0.466 6 Q N 1.900 121.773 119.800 0.122 0.000 2.274 6 Q HA 0.688 5.031 4.340 0.006 0.000 0.260 6 Q C -0.635 175.446 176.000 0.135 0.000 0.974 6 Q CA -0.573 55.321 55.803 0.152 0.000 0.876 6 Q CB 1.783 30.625 28.738 0.172 0.000 1.297 6 Q HN 0.805 nan 8.270 nan 0.000 0.446 7 S N 1.384 117.172 115.700 0.147 0.000 2.537 7 S HA 0.678 5.151 4.470 0.006 0.000 0.270 7 S C -2.931 171.736 174.600 0.110 0.000 1.142 7 S CA -1.406 56.860 58.200 0.111 0.000 0.870 7 S CB 1.955 65.208 63.200 0.088 0.000 1.112 7 S HN 0.245 nan 8.310 nan 0.000 0.466 8 P HA 0.372 nan 4.420 nan 0.000 0.277 8 P C 0.742 178.086 177.300 0.074 0.000 1.276 8 P CA -0.545 62.595 63.100 0.066 0.000 0.788 8 P CB 0.560 32.289 31.700 0.049 0.000 1.114 9 S N -0.916 114.821 115.700 0.061 0.000 2.406 9 S HA 0.009 4.483 4.470 0.006 0.000 0.228 9 S C 0.567 175.201 174.600 0.057 0.000 1.020 9 S CA 1.204 59.439 58.200 0.059 0.000 0.965 9 S CB -0.546 62.683 63.200 0.048 0.000 0.798 9 S HN 0.627 nan 8.310 nan 0.000 0.488 10 S N -0.636 115.097 115.700 0.054 0.000 2.550 10 S HA 0.697 5.170 4.470 0.006 0.000 0.270 10 S C -1.350 173.283 174.600 0.054 0.000 1.145 10 S CA -0.971 57.264 58.200 0.058 0.000 0.852 10 S CB 1.441 64.671 63.200 0.051 0.000 1.119 10 S HN 0.241 nan 8.310 nan 0.000 0.465 11 L N 1.317 122.576 121.223 0.061 0.000 2.431 11 L HA 0.848 5.191 4.340 0.006 0.000 0.266 11 L C -0.661 176.247 176.870 0.063 0.000 0.978 11 L CA -0.842 54.027 54.840 0.049 0.000 0.822 11 L CB 2.252 44.329 42.059 0.029 0.000 1.310 11 L HN 1.063 nan 8.230 nan 0.000 0.409 12 A N 3.677 126.534 122.820 0.062 0.000 2.319 12 A HA 0.863 5.186 4.320 0.006 0.000 0.310 12 A C -1.138 176.483 177.584 0.062 0.000 1.152 12 A CA -0.449 51.640 52.037 0.085 0.000 0.783 12 A CB 1.438 20.504 19.000 0.109 0.000 1.184 12 A HN 0.370 nan 8.150 nan 0.000 0.474 13 V N 1.348 121.292 119.914 0.051 0.000 3.007 13 V HA 0.491 4.615 4.120 0.006 0.000 0.311 13 V C 0.356 176.457 176.094 0.011 0.000 1.120 13 V CA -0.726 61.587 62.300 0.021 0.000 0.980 13 V CB 2.333 34.150 31.823 -0.009 0.000 1.033 13 V HN 0.895 nan 8.190 nan 0.000 0.429 14 S N 1.882 117.580 115.700 -0.003 0.000 2.592 14 S HA 0.608 5.081 4.470 0.006 0.000 0.271 14 S C 0.456 175.034 174.600 -0.036 0.000 1.326 14 S CA -0.032 58.155 58.200 -0.022 0.000 1.024 14 S CB 1.330 64.518 63.200 -0.019 0.000 0.921 14 S HN 1.181 nan 8.310 nan 0.000 0.527 15 A N 1.237 124.029 122.820 -0.047 0.000 2.531 15 A HA 0.477 4.801 4.320 0.006 0.000 0.236 15 A C 1.549 179.104 177.584 -0.049 0.000 1.062 15 A CA 0.328 52.335 52.037 -0.050 0.000 0.760 15 A CB -1.049 17.919 19.000 -0.052 0.000 0.995 15 A HN 1.799 nan 8.150 nan 0.000 0.501 16 G N 1.170 109.936 108.800 -0.057 0.000 2.234 16 G HA2 -0.224 3.740 3.960 0.006 0.000 0.260 16 G HA3 -0.224 3.740 3.960 0.006 0.000 0.260 16 G C 0.132 174.995 174.900 -0.062 0.000 0.987 16 G CA 0.670 45.736 45.100 -0.058 0.000 0.625 16 G HN 0.903 nan 8.290 nan 0.000 0.532 17 E N 0.262 120.426 120.200 -0.061 0.000 2.312 17 E HA 0.471 4.825 4.350 0.006 0.000 0.259 17 E C 0.241 176.792 176.600 -0.083 0.000 1.122 17 E CA -0.640 55.724 56.400 -0.060 0.000 0.922 17 E CB 0.974 30.647 29.700 -0.046 0.000 1.109 17 E HN 0.264 nan 8.360 nan 0.000 0.442 18 K N 1.009 121.361 120.400 -0.080 0.000 2.205 18 K HA 0.289 4.612 4.320 0.006 0.000 0.279 18 K C -1.242 175.297 176.600 -0.102 0.000 1.027 18 K CA -0.337 55.889 56.287 -0.100 0.000 0.932 18 K CB 0.845 33.295 32.500 -0.084 0.000 1.032 18 K HN 0.172 nan 8.250 nan 0.000 0.466 19 V N 3.205 123.036 119.914 -0.139 0.000 2.604 19 V HA 0.351 4.474 4.120 0.006 0.000 0.305 19 V C -0.760 175.240 176.094 -0.156 0.000 1.043 19 V CA -0.698 61.518 62.300 -0.139 0.000 0.888 19 V CB 2.147 33.868 31.823 -0.170 0.000 0.995 19 V HN 0.902 nan 8.190 nan 0.000 0.429 20 T N 6.154 120.638 114.554 -0.118 0.000 2.841 20 T HA 0.672 5.026 4.350 0.006 0.000 0.285 20 T C -0.490 174.159 174.700 -0.085 0.000 0.991 20 T CA -0.384 61.650 62.100 -0.111 0.000 0.966 20 T CB 1.249 70.077 68.868 -0.066 0.000 0.962 20 T HN 0.477 nan 8.240 nan 0.000 0.438 21 M N 2.677 122.209 119.600 -0.112 0.000 2.465 21 M HA 0.573 5.056 4.480 0.006 0.000 0.316 21 M C -0.073 176.291 176.300 0.106 0.000 1.121 21 M CA -0.787 54.502 55.300 -0.018 0.000 0.934 21 M CB 2.322 34.877 32.600 -0.075 0.000 1.692 21 M HN 0.687 nan 8.290 nan 0.000 0.444 22 S N 1.085 116.919 115.700 0.223 0.000 2.566 22 S HA 0.806 5.279 4.470 0.006 0.000 0.298 22 S C -1.064 173.775 174.600 0.398 0.000 1.083 22 S CA -0.803 57.582 58.200 0.309 0.000 0.978 22 S CB 2.117 65.424 63.200 0.179 0.000 1.073 22 S HN 0.945 nan 8.310 nan 0.000 0.491 23 c N 2.228 121.079 118.600 0.418 0.000 2.608 23 c HA 0.846 5.419 4.570 0.006 0.000 0.325 23 c C -1.756 172.512 174.090 0.296 0.000 1.147 23 c CA -0.431 56.065 56.329 0.278 0.000 1.359 23 c CB 0.451 43.000 42.510 0.065 0.000 1.912 23 c HN 1.027 nan 8.230 nan 0.000 0.466 24 K N 3.277 123.799 120.400 0.203 0.000 2.378 24 K HA 0.657 4.980 4.320 0.006 0.000 0.252 24 K C -0.431 176.265 176.600 0.161 0.000 0.931 24 K CA -0.123 56.280 56.287 0.192 0.000 0.794 24 K CB 2.040 34.610 32.500 0.117 0.000 1.181 24 K HN 0.806 nan 8.250 nan 0.000 0.425 25 S N -0.340 115.475 115.700 0.191 0.000 2.525 25 S HA 0.206 4.680 4.470 0.006 0.000 0.290 25 S C 0.826 175.483 174.600 0.095 0.000 1.152 25 S CA -0.515 57.765 58.200 0.133 0.000 1.072 25 S CB 1.514 64.811 63.200 0.162 0.000 1.027 25 S HN 0.562 nan 8.310 nan 0.000 0.500 26 S N 1.969 117.713 115.700 0.073 0.000 2.500 26 S HA -0.110 4.363 4.470 0.006 0.000 0.239 26 S C 1.291 175.923 174.600 0.054 0.000 0.989 26 S CA 0.723 58.958 58.200 0.058 0.000 0.951 26 S CB -0.818 62.413 63.200 0.052 0.000 0.759 26 S HN 1.027 nan 8.310 nan 0.000 0.523 27 R N -0.290 120.195 120.500 -0.026 0.000 1.257 27 R HA -0.274 4.069 4.340 0.006 0.000 0.016 27 R C 1.528 177.811 176.300 -0.028 0.000 0.960 27 R CA 2.114 58.207 56.100 -0.012 0.000 1.976 27 R CB -2.448 27.860 30.300 0.013 0.000 0.149 27 R HN 0.602 nan 8.270 nan 0.000 0.731 28 T N 0.271 114.811 114.554 -0.022 0.000 3.025 28 T HA 0.003 4.356 4.350 0.006 0.000 0.270 28 T C 0.771 175.396 174.700 -0.125 0.000 1.126 28 T CA 1.512 63.589 62.100 -0.039 0.000 1.105 28 T CB -0.443 68.450 68.868 0.042 0.000 0.884 28 T HN 0.605 nan 8.240 nan 0.000 0.522 29 R N 0.366 120.789 120.500 -0.128 0.000 3.422 29 R HA -0.096 4.247 4.340 0.006 0.000 0.267 29 R C -0.860 175.316 176.300 -0.208 0.000 1.074 29 R CA 0.558 56.570 56.100 -0.146 0.000 0.718 29 R CB -1.331 28.901 30.300 -0.114 0.000 1.157 29 R HN 0.404 nan 8.270 nan 0.000 0.440 30 K N 0.841 121.089 120.400 -0.254 0.000 2.375 30 K HA 0.330 4.653 4.320 0.006 0.000 0.249 30 K C -0.415 176.089 176.600 -0.159 0.000 0.942 30 K CA -1.105 55.007 56.287 -0.292 0.000 0.806 30 K CB 1.582 33.723 32.500 -0.598 0.000 1.227 30 K HN 0.022 nan 8.250 nan 0.000 0.430 31 N N 1.271 119.980 118.700 0.015 0.000 2.414 31 N HA 0.169 4.913 4.740 0.006 0.000 0.256 31 N C -0.707 174.990 175.510 0.312 0.000 1.029 31 N CA -0.232 52.871 53.050 0.089 0.000 0.948 31 N CB 0.430 39.071 38.487 0.257 0.000 1.102 31 N HN 0.388 nan 8.380 nan 0.000 0.496 32 Y N 2.854 123.216 120.300 0.103 0.000 2.724 32 Y HA 0.163 4.716 4.550 0.006 0.000 0.354 32 Y C -0.155 175.737 175.900 -0.013 0.000 1.270 32 Y CA -0.655 57.539 58.100 0.156 0.000 1.902 32 Y CB 0.045 38.636 38.460 0.219 0.000 1.981 32 Y HN 0.344 nan 8.280 nan 0.000 0.428 33 L N 1.905 123.161 121.223 0.055 0.000 2.410 33 L HA 0.858 5.201 4.340 0.006 0.000 0.270 33 L C -1.050 175.736 176.870 -0.140 0.000 0.983 33 L CA -0.333 54.357 54.840 -0.249 0.000 0.822 33 L CB 1.471 43.052 42.059 -0.797 0.000 1.285 33 L HN 0.247 nan 8.230 nan 0.000 0.409 34 A N 3.469 126.166 122.820 -0.205 0.000 2.423 34 A HA 0.832 5.155 4.320 0.006 0.000 0.304 34 A C -2.167 175.245 177.584 -0.287 0.000 1.104 34 A CA -0.491 51.450 52.037 -0.160 0.000 0.757 34 A CB 0.974 19.858 19.000 -0.193 0.000 1.313 34 A HN 0.724 nan 8.150 nan 0.000 0.423 35 W N 0.047 121.231 121.300 -0.194 0.000 2.656 35 W HA 0.661 5.324 4.660 0.006 0.000 0.327 35 W C -1.264 175.138 176.519 -0.195 0.000 1.041 35 W CA 0.098 57.421 57.345 -0.037 0.000 1.229 35 W CB 1.524 31.017 29.460 0.055 0.000 1.397 35 W HN 0.598 nan 8.180 nan 0.000 0.479 36 Y N 1.406 121.971 120.300 0.443 0.000 2.485 36 Y HA 0.380 4.934 4.550 0.006 0.000 0.345 36 Y C 0.017 176.072 175.900 0.258 0.000 0.998 36 Y CA -1.287 56.993 58.100 0.301 0.000 1.059 36 Y CB 2.144 40.772 38.460 0.279 0.000 1.234 36 Y HN 0.294 nan 8.280 nan 0.000 0.461 37 Q N 2.956 122.885 119.800 0.215 0.000 2.316 37 Q HA 0.399 4.742 4.340 0.006 0.000 0.264 37 Q C -1.544 174.429 176.000 -0.045 0.000 0.987 37 Q CA -0.853 54.873 55.803 -0.128 0.000 0.852 37 Q CB 1.878 30.475 28.738 -0.235 0.000 1.287 37 Q HN 0.810 nan 8.270 nan 0.000 0.448 38 Q N 3.688 123.426 119.800 -0.102 0.000 2.292 38 Q HA 0.371 4.714 4.340 0.006 0.000 0.270 38 Q C -1.475 174.491 176.000 -0.057 0.000 1.024 38 Q CA -0.539 55.259 55.803 -0.008 0.000 0.768 38 Q CB 1.580 30.391 28.738 0.122 0.000 1.250 38 Q HN 0.539 nan 8.270 nan 0.000 0.447 39 K N 3.489 123.866 120.400 -0.038 0.000 2.090 39 K HA 0.481 4.804 4.320 0.006 0.000 0.249 39 K C -2.473 174.124 176.600 -0.004 0.000 0.995 39 K CA -1.965 54.306 56.287 -0.026 0.000 0.914 39 K CB 0.820 33.309 32.500 -0.018 0.000 1.057 39 K HN 0.441 nan 8.250 nan 0.000 0.462 40 P HA -0.114 nan 4.420 nan 0.000 0.261 40 P C 0.506 177.811 177.300 0.007 0.000 1.173 40 P CA 1.119 64.227 63.100 0.013 0.000 0.760 40 P CB 0.274 31.985 31.700 0.019 0.000 0.783 41 G N 1.660 110.464 108.800 0.008 0.000 2.196 41 G HA2 -0.293 3.670 3.960 0.006 0.000 0.268 41 G HA3 -0.293 3.670 3.960 0.006 0.000 0.268 41 G C 0.147 175.043 174.900 -0.007 0.000 0.975 41 G CA 0.170 45.270 45.100 0.001 0.000 0.648 41 G HN 0.602 nan 8.290 nan 0.000 0.538 42 Q N 0.088 119.883 119.800 -0.007 0.000 2.240 42 Q HA 0.632 4.975 4.340 0.006 0.000 0.260 42 Q C 0.502 176.491 176.000 -0.020 0.000 1.018 42 Q CA -0.152 55.644 55.803 -0.012 0.000 0.898 42 Q CB 1.500 30.233 28.738 -0.009 0.000 1.301 42 Q HN 0.507 nan 8.270 nan 0.000 0.469 43 S N 0.079 115.765 115.700 -0.023 0.000 2.652 43 S HA 0.491 4.965 4.470 0.006 0.000 0.270 43 S C -2.398 172.189 174.600 -0.021 0.000 1.243 43 S CA -1.254 56.923 58.200 -0.039 0.000 0.999 43 S CB 0.433 63.608 63.200 -0.041 0.000 0.973 43 S HN 0.273 nan 8.310 nan 0.000 0.544 44 P HA 0.293 nan 4.420 nan 0.000 0.271 44 P C -0.854 176.505 177.300 0.098 0.000 1.233 44 P CA -0.361 62.754 63.100 0.024 0.000 0.789 44 P CB 0.346 31.993 31.700 -0.089 0.000 0.951 45 K N 1.039 121.556 120.400 0.195 0.000 2.535 45 K HA 0.376 4.700 4.320 0.006 0.000 0.250 45 K C -1.225 175.513 176.600 0.229 0.000 0.948 45 K CA -0.891 55.502 56.287 0.178 0.000 0.796 45 K CB 1.879 34.416 32.500 0.061 0.000 1.216 45 K HN 0.189 nan 8.250 nan 0.000 0.432 46 V N 6.229 126.260 119.914 0.194 0.000 2.740 46 V HA 0.090 4.213 4.120 0.006 0.000 0.303 46 V C 0.494 176.543 176.094 -0.075 0.000 1.054 46 V CA 0.541 62.791 62.300 -0.085 0.000 1.106 46 V CB 0.636 32.374 31.823 -0.142 0.000 0.957 46 V HN 0.870 nan 8.190 nan 0.000 0.486 47 L N 5.811 126.972 121.223 -0.103 0.000 2.586 47 L HA 0.427 4.770 4.340 0.006 0.000 0.204 47 L C -0.144 176.702 176.870 -0.041 0.000 1.053 47 L CA 0.047 54.816 54.840 -0.118 0.000 0.856 47 L CB 0.367 42.315 42.059 -0.186 0.000 1.192 47 L HN 0.394 nan 8.230 nan 0.000 0.484 48 I N -0.298 120.291 120.570 0.031 0.000 2.647 48 I HA 0.353 4.526 4.170 0.006 0.000 0.295 48 I C -1.090 175.103 176.117 0.126 0.000 1.078 48 I CA -0.675 60.669 61.300 0.073 0.000 1.048 48 I CB 1.853 39.956 38.000 0.172 0.000 1.239 48 I HN 0.044 nan 8.210 nan 0.000 0.421 49 Y N 1.188 121.500 120.300 0.019 0.000 2.644 49 Y HA 0.596 5.149 4.550 0.006 0.000 0.338 49 Y C -0.774 175.238 175.900 0.187 0.000 1.119 49 Y CA -1.389 56.702 58.100 -0.015 0.000 1.060 49 Y CB 0.725 39.067 38.460 -0.196 0.000 1.294 49 Y HN 0.554 nan 8.280 nan 0.000 0.472 50 W N 1.414 122.849 121.300 0.224 0.000 5.271 50 W HA -0.262 4.402 4.660 0.006 0.000 0.364 50 W C 1.242 177.824 176.519 0.104 0.000 1.342 50 W CA 2.664 60.114 57.345 0.175 0.000 0.899 50 W CB -1.836 27.709 29.460 0.142 0.000 2.450 50 W HN 1.665 nan 8.180 nan 0.000 1.508 51 A N -2.276 120.722 122.820 0.297 0.000 3.310 51 A HA -0.412 3.911 4.320 0.006 0.000 0.240 51 A C 1.686 179.442 177.584 0.287 0.000 0.530 51 A CA 3.977 56.193 52.037 0.299 0.000 1.129 51 A CB -1.925 17.311 19.000 0.394 0.000 1.333 51 A HN 1.509 nan 8.150 nan 0.000 0.674 52 S N -2.677 113.136 115.700 0.189 0.000 2.787 52 S HA 0.424 4.897 4.470 0.006 0.000 0.255 52 S C 0.221 174.827 174.600 0.010 0.000 1.051 52 S CA 0.824 59.088 58.200 0.107 0.000 1.124 52 S CB 0.158 63.420 63.200 0.104 0.000 1.104 52 S HN 0.843 nan 8.310 nan 0.000 0.623 53 T N 3.415 117.909 114.554 -0.099 0.000 2.743 53 T HA 0.397 4.750 4.350 0.006 0.000 0.293 53 T C -0.247 174.226 174.700 -0.378 0.000 0.945 53 T CA -0.378 61.549 62.100 -0.289 0.000 1.030 53 T CB 1.038 69.569 68.868 -0.563 0.000 0.912 53 T HN 0.368 nan 8.240 nan 0.000 0.483 54 R N 2.516 122.911 120.500 -0.175 0.000 2.308 54 R HA 0.259 4.602 4.340 0.006 0.000 0.305 54 R C 0.155 176.425 176.300 -0.050 0.000 1.053 54 R CA -0.608 55.439 56.100 -0.088 0.000 0.957 54 R CB 0.605 30.896 30.300 -0.014 0.000 1.022 54 R HN 0.515 nan 8.270 nan 0.000 0.461 55 E N 2.327 122.542 120.200 0.024 0.000 2.398 55 E HA 0.015 4.368 4.350 0.006 0.000 0.263 55 E C -0.730 175.898 176.600 0.046 0.000 1.046 55 E CA 0.017 56.478 56.400 0.102 0.000 0.908 55 E CB 0.804 30.562 29.700 0.097 0.000 0.963 55 E HN 0.605 nan 8.360 nan 0.000 0.431 56 S N 2.573 118.303 115.700 0.050 0.000 2.560 56 S HA 0.386 4.859 4.470 0.006 0.000 0.284 56 S C 1.229 175.842 174.600 0.022 0.000 1.327 56 S CA -0.028 58.191 58.200 0.031 0.000 1.055 56 S CB 0.783 63.999 63.200 0.028 0.000 0.868 56 S HN 1.251 nan 8.310 nan 0.000 0.506 57 G N 0.902 109.716 108.800 0.022 0.000 2.253 57 G HA2 -0.250 3.714 3.960 0.006 0.000 0.251 57 G HA3 -0.250 3.714 3.960 0.006 0.000 0.251 57 G C 0.072 174.986 174.900 0.022 0.000 0.998 57 G CA -0.031 45.082 45.100 0.020 0.000 0.621 57 G HN 1.229 nan 8.290 nan 0.000 0.524 58 V N 2.919 122.842 119.914 0.015 0.000 2.530 58 V HA 0.417 4.540 4.120 0.006 0.000 0.282 58 V C -1.347 174.803 176.094 0.092 0.000 1.048 58 V CA -1.225 61.077 62.300 0.003 0.000 0.997 58 V CB 1.222 33.006 31.823 -0.065 0.000 0.987 58 V HN 0.151 nan 8.190 nan 0.000 0.477 59 P HA 0.009 nan 4.420 nan 0.000 0.264 59 P C 0.217 177.655 177.300 0.229 0.000 1.183 59 P CA -0.002 63.231 63.100 0.221 0.000 0.763 59 P CB 0.361 32.239 31.700 0.295 0.000 0.807 60 D N 3.206 123.674 120.400 0.114 0.000 2.392 60 D HA -0.152 4.491 4.640 0.006 0.000 0.228 60 D C 1.188 177.513 176.300 0.041 0.000 1.003 60 D CA 0.634 54.681 54.000 0.077 0.000 0.917 60 D CB -0.453 40.370 40.800 0.038 0.000 0.890 60 D HN 0.471 nan 8.370 nan 0.000 0.532 61 R N -0.588 119.916 120.500 0.008 0.000 2.276 61 R HA 0.081 4.424 4.340 0.006 0.000 0.203 61 R C -0.068 176.097 176.300 -0.224 0.000 1.017 61 R CA 0.036 56.053 56.100 -0.138 0.000 1.010 61 R CB -0.528 29.633 30.300 -0.232 0.000 0.900 61 R HN 0.035 nan 8.270 nan 0.000 0.469 62 F N 1.772 121.686 119.950 -0.059 0.000 2.411 62 F HA 0.313 4.844 4.527 0.006 0.000 0.350 62 F C 0.037 175.779 175.800 -0.097 0.000 1.114 62 F CA -0.124 57.821 58.000 -0.092 0.000 1.135 62 F CB 1.912 40.875 39.000 -0.063 0.000 1.120 62 F HN -0.164 nan 8.300 nan 0.000 0.495 63 T N 2.267 116.836 114.554 0.025 0.000 2.921 63 T HA 0.581 4.934 4.350 0.006 0.000 0.297 63 T C -0.050 174.607 174.700 -0.071 0.000 1.013 63 T CA -0.919 61.171 62.100 -0.015 0.000 0.990 63 T CB 1.617 70.466 68.868 -0.033 0.000 1.023 63 T HN 0.772 nan 8.240 nan 0.000 0.447 64 G N 2.218 110.998 108.800 -0.032 0.000 2.388 64 G HA2 0.766 4.729 3.960 0.006 0.000 0.330 64 G HA3 0.766 4.729 3.960 0.006 0.000 0.330 64 G C -0.754 174.198 174.900 0.087 0.000 1.142 64 G CA -0.710 44.387 45.100 -0.005 0.000 0.908 64 G HN 0.614 nan 8.290 nan 0.000 0.473 65 R N -0.176 120.414 120.500 0.150 0.000 2.799 65 R HA 0.799 5.142 4.340 0.006 0.000 0.270 65 R C -0.225 176.207 176.300 0.220 0.000 1.010 65 R CA -0.226 55.959 56.100 0.142 0.000 0.916 65 R CB 2.436 32.771 30.300 0.058 0.000 1.228 65 R HN 1.377 nan 8.270 nan 0.000 0.469 66 G N 0.129 108.992 108.800 0.105 0.000 2.440 66 G HA2 0.187 4.150 3.960 0.006 0.000 0.684 66 G HA3 0.187 4.150 3.960 0.006 0.000 0.684 66 G C -1.353 173.480 174.900 -0.112 0.000 1.309 66 G CA -0.218 44.835 45.100 -0.078 0.000 0.931 66 G HN 0.592 nan 8.290 nan 0.000 0.612 67 S N -1.131 114.291 115.700 -0.463 0.000 2.578 67 S HA 0.820 5.293 4.470 0.006 0.000 0.272 67 S C 0.992 175.352 174.600 -0.400 0.000 1.145 67 S CA 1.358 59.416 58.200 -0.237 0.000 0.835 67 S CB 0.962 64.106 63.200 -0.094 0.000 1.104 67 S HN 3.021 nan 8.310 nan 0.000 0.458 68 G N 2.404 111.121 108.800 -0.139 0.000 2.950 68 G HA2 -0.339 3.624 3.960 0.006 0.000 0.299 68 G HA3 -0.339 3.624 3.960 0.006 0.000 0.299 68 G C 0.922 175.792 174.900 -0.051 0.000 1.310 68 G CA 1.489 46.519 45.100 -0.117 0.000 0.994 68 G HN 2.021 nan 8.290 nan 0.000 0.575 69 T N -2.372 112.077 114.554 -0.176 0.000 3.004 69 T HA 0.401 4.755 4.350 0.006 0.000 0.266 69 T C 0.022 174.647 174.700 -0.124 0.000 0.986 69 T CA 1.028 63.120 62.100 -0.013 0.000 0.902 69 T CB 0.657 69.527 68.868 0.005 0.000 1.118 69 T HN 0.485 nan 8.240 nan 0.000 0.522 70 D N 1.144 121.238 120.400 -0.509 0.000 2.425 70 D HA 0.521 5.164 4.640 0.006 0.000 0.240 70 D C -1.345 174.557 176.300 -0.664 0.000 1.080 70 D CA -0.240 53.543 54.000 -0.361 0.000 0.836 70 D CB 1.472 42.155 40.800 -0.195 0.000 1.125 70 D HN 0.263 nan 8.370 nan 0.000 0.525 71 F N 0.355 120.389 119.950 0.141 0.000 2.576 71 F HA 0.436 4.967 4.527 0.006 0.000 0.313 71 F C 0.644 176.651 175.800 0.345 0.000 1.078 71 F CA -0.802 57.343 58.000 0.241 0.000 0.921 71 F CB 2.316 41.487 39.000 0.284 0.000 1.232 71 F HN 0.037 nan 8.300 nan 0.000 0.459 72 T N 0.298 115.132 114.554 0.467 0.000 2.909 72 T HA 0.742 5.095 4.350 0.006 0.000 0.299 72 T C -1.726 172.939 174.700 -0.058 0.000 1.073 72 T CA -0.779 61.465 62.100 0.239 0.000 0.999 72 T CB 1.904 70.818 68.868 0.077 0.000 1.098 72 T HN 0.594 nan 8.240 nan 0.000 0.477 73 L N 1.830 122.747 121.223 -0.511 0.000 2.333 73 L HA 0.774 5.118 4.340 0.006 0.000 0.280 73 L C -0.700 175.900 176.870 -0.451 0.000 1.004 73 L CA 0.018 54.350 54.840 -0.846 0.000 0.820 73 L CB 1.952 42.969 42.059 -1.737 0.000 1.247 73 L HN 0.972 nan 8.230 nan 0.000 0.416 74 T N 6.270 120.643 114.554 -0.303 0.000 2.841 74 T HA 0.617 4.970 4.350 0.006 0.000 0.283 74 T C -0.286 174.255 174.700 -0.266 0.000 1.000 74 T CA -0.175 61.782 62.100 -0.237 0.000 0.977 74 T CB 1.145 69.918 68.868 -0.158 0.000 0.979 74 T HN 0.446 nan 8.240 nan 0.000 0.446 75 I N 2.856 123.232 120.570 -0.324 0.000 2.354 75 I HA 0.196 4.369 4.170 0.006 0.000 0.286 75 I C 1.608 177.543 176.117 -0.303 0.000 1.007 75 I CA -0.575 60.451 61.300 -0.457 0.000 1.167 75 I CB 1.759 39.424 38.000 -0.558 0.000 1.320 75 I HN 0.786 nan 8.210 nan 0.000 0.458 76 S N 3.051 118.593 115.700 -0.262 0.000 2.383 76 S HA -0.095 4.379 4.470 0.006 0.000 0.227 76 S C 0.999 175.508 174.600 -0.151 0.000 1.026 76 S CA 0.721 58.818 58.200 -0.172 0.000 0.981 76 S CB 0.054 63.174 63.200 -0.132 0.000 0.818 76 S HN 0.600 nan 8.310 nan 0.000 0.472 77 S N 1.017 116.610 115.700 -0.178 0.000 2.356 77 S HA 0.459 4.933 4.470 0.006 0.000 0.171 77 S C -0.577 173.931 174.600 -0.154 0.000 1.399 77 S CA -0.721 57.398 58.200 -0.135 0.000 1.225 77 S CB 0.466 63.606 63.200 -0.101 0.000 1.271 77 S HN 0.275 nan 8.310 nan 0.000 0.427 78 V N 4.487 124.308 119.914 -0.155 0.000 2.901 78 V HA 0.163 4.286 4.120 0.006 0.000 0.307 78 V C 0.499 176.542 176.094 -0.085 0.000 1.084 78 V CA 0.667 62.883 62.300 -0.141 0.000 1.184 78 V CB 0.804 32.560 31.823 -0.112 0.000 0.941 78 V HN 0.785 nan 8.190 nan 0.000 0.493 79 Q N 1.861 121.625 119.800 -0.059 0.000 2.484 79 Q HA 0.613 4.956 4.340 0.006 0.000 0.285 79 Q C 0.991 176.990 176.000 -0.002 0.000 1.097 79 Q CA -0.364 55.421 55.803 -0.029 0.000 0.802 79 Q CB 1.976 30.702 28.738 -0.019 0.000 1.444 79 Q HN 0.682 nan 8.270 nan 0.000 0.429 80 A N 0.863 123.677 122.820 -0.009 0.000 1.986 80 A HA -0.260 4.063 4.320 0.006 0.000 0.220 80 A C 1.634 179.231 177.584 0.022 0.000 1.171 80 A CA 2.266 54.300 52.037 -0.007 0.000 0.640 80 A CB -0.673 18.309 19.000 -0.029 0.000 0.811 80 A HN 0.844 nan 8.150 nan 0.000 0.451 81 E N -0.516 119.706 120.200 0.037 0.000 2.516 81 E HA -0.125 4.229 4.350 0.006 0.000 0.199 81 E C 0.161 176.836 176.600 0.125 0.000 1.069 81 E CA 0.983 57.422 56.400 0.065 0.000 0.876 81 E CB -0.164 29.575 29.700 0.066 0.000 0.843 81 E HN 0.501 nan 8.360 nan 0.000 0.530 82 D N 1.025 121.513 120.400 0.147 0.000 2.339 82 D HA -0.020 4.624 4.640 0.006 0.000 0.217 82 D C -0.116 176.344 176.300 0.268 0.000 1.050 82 D CA 0.194 54.358 54.000 0.274 0.000 0.856 82 D CB 0.123 41.052 40.800 0.215 0.000 0.922 82 D HN 0.327 nan 8.370 nan 0.000 0.518 83 Q N 0.800 120.688 119.800 0.146 0.000 2.244 83 Q HA 0.381 4.725 4.340 0.006 0.000 0.278 83 Q C -0.064 175.989 176.000 0.089 0.000 1.093 83 Q CA 0.182 56.056 55.803 0.119 0.000 0.916 83 Q CB 0.819 29.589 28.738 0.053 0.000 1.159 83 Q HN 0.136 nan 8.270 nan 0.000 0.384 84 A N 2.020 124.897 122.820 0.095 0.000 2.375 84 A HA 0.518 4.841 4.320 0.006 0.000 0.299 84 A C -1.644 175.892 177.584 -0.080 0.000 1.044 84 A CA -0.718 51.285 52.037 -0.056 0.000 0.585 84 A CB 0.752 19.613 19.000 -0.232 0.000 1.438 84 A HN 0.338 nan 8.150 nan 0.000 0.574 85 V N 0.647 120.433 119.914 -0.214 0.000 2.459 85 V HA 0.579 4.703 4.120 0.006 0.000 0.295 85 V C -1.348 174.493 176.094 -0.422 0.000 1.029 85 V CA -0.265 61.905 62.300 -0.216 0.000 0.874 85 V CB 1.115 32.798 31.823 -0.233 0.000 0.985 85 V HN 0.666 nan 8.190 nan 0.000 0.438 86 Y N 3.879 124.098 120.300 -0.135 0.000 2.360 86 Y HA 0.674 5.227 4.550 0.006 0.000 0.337 86 Y C -0.542 175.346 175.900 -0.020 0.000 1.039 86 Y CA -0.704 57.430 58.100 0.056 0.000 1.109 86 Y CB 1.498 40.089 38.460 0.218 0.000 1.201 86 Y HN 0.522 nan 8.280 nan 0.000 0.458 87 Y N 1.502 122.091 120.300 0.482 0.000 2.425 87 Y HA 0.541 5.094 4.550 0.006 0.000 0.344 87 Y C -0.008 176.065 175.900 0.287 0.000 0.969 87 Y CA -1.482 56.839 58.100 0.367 0.000 1.052 87 Y CB 1.398 40.051 38.460 0.323 0.000 1.215 87 Y HN 0.755 nan 8.280 nan 0.000 0.451 88 c N 1.735 120.373 118.600 0.064 0.000 2.358 88 c HA 0.887 5.461 4.570 0.006 0.000 0.354 88 c C -0.561 173.455 174.090 -0.124 0.000 1.183 88 c CA -1.047 54.983 56.329 -0.499 0.000 2.150 88 c CB 1.173 42.988 42.510 -1.157 0.000 2.361 88 c HN 0.936 nan 8.230 nan 0.000 0.535 89 K N 1.697 121.956 120.400 -0.235 0.000 2.535 89 K HA 0.431 4.755 4.320 0.006 0.000 0.251 89 K C -1.357 175.073 176.600 -0.283 0.000 0.942 89 K CA -0.044 56.052 56.287 -0.318 0.000 0.798 89 K CB 1.896 34.113 32.500 -0.472 0.000 1.267 89 K HN 0.980 nan 8.250 nan 0.000 0.434 90 Q N 1.713 121.361 119.800 -0.253 0.000 2.245 90 Q HA 0.641 4.985 4.340 0.006 0.000 0.256 90 Q C -0.763 175.195 176.000 -0.069 0.000 0.942 90 Q CA -0.451 55.275 55.803 -0.128 0.000 0.896 90 Q CB 2.033 30.729 28.738 -0.069 0.000 1.272 90 Q HN 0.528 nan 8.270 nan 0.000 0.442 91 A N 2.341 125.197 122.820 0.061 0.000 2.643 91 A HA 0.200 4.524 4.320 0.006 0.000 0.295 91 A C -0.141 177.617 177.584 0.291 0.000 1.065 91 A CA -0.428 51.659 52.037 0.082 0.000 0.986 91 A CB -0.383 18.614 19.000 -0.004 0.000 1.212 91 A HN 0.817 nan 8.150 nan 0.000 0.516 92 Y N 0.528 120.929 120.300 0.168 0.000 2.231 92 Y HA 0.414 4.968 4.550 0.006 0.000 0.294 92 Y C 0.218 176.178 175.900 0.101 0.000 1.120 92 Y CA 0.796 58.999 58.100 0.171 0.000 1.141 92 Y CB 0.240 38.725 38.460 0.041 0.000 1.022 92 Y HN 0.242 nan 8.280 nan 0.000 0.523 93 I N 1.477 122.029 120.570 -0.029 0.000 2.512 93 I HA 0.306 4.480 4.170 0.006 0.000 0.287 93 I C -2.585 173.510 176.117 -0.037 0.000 1.069 93 I CA -2.279 58.949 61.300 -0.121 0.000 1.056 93 I CB 2.180 40.113 38.000 -0.111 0.000 1.229 93 I HN -0.094 nan 8.210 nan 0.000 0.429 94 P HA 0.124 nan 4.420 nan 0.000 0.269 94 P C -2.352 174.936 177.300 -0.019 0.000 1.209 94 P CA -0.657 62.426 63.100 -0.029 0.000 0.776 94 P CB -0.105 31.577 31.700 -0.031 0.000 0.876 95 P HA 0.157 nan 4.420 nan 0.000 0.274 95 P C -0.745 176.536 177.300 -0.031 0.000 1.231 95 P CA -0.281 62.809 63.100 -0.017 0.000 0.790 95 P CB 0.524 32.221 31.700 -0.005 0.000 0.951 96 L N 2.083 123.272 121.223 -0.055 0.000 2.456 96 L HA 0.254 4.597 4.340 0.006 0.000 0.272 96 L C 1.149 177.937 176.870 -0.137 0.000 1.189 96 L CA 1.227 55.993 54.840 -0.124 0.000 0.846 96 L CB -0.136 41.815 42.059 -0.180 0.000 1.111 96 L HN 0.566 nan 8.230 nan 0.000 0.475 97 T N -0.161 114.277 114.554 -0.193 0.000 2.893 97 T HA 0.686 5.040 4.350 0.006 0.000 0.293 97 T C -0.477 174.096 174.700 -0.210 0.000 1.027 97 T CA -0.686 61.348 62.100 -0.111 0.000 0.988 97 T CB 0.918 69.777 68.868 -0.016 0.000 1.043 97 T HN 0.065 nan 8.240 nan 0.000 0.461 98 F N 0.769 120.696 119.950 -0.037 0.000 2.440 98 F HA 0.712 5.243 4.527 0.006 0.000 0.328 98 F C 1.326 177.145 175.800 0.032 0.000 1.070 98 F CA -0.477 57.508 58.000 -0.025 0.000 1.011 98 F CB 1.305 40.244 39.000 -0.103 0.000 1.226 98 F HN 0.974 nan 8.300 nan 0.000 0.491 99 G N -0.105 108.873 108.800 0.296 0.000 2.580 99 G HA2 0.426 4.389 3.960 0.006 0.000 0.278 99 G HA3 0.426 4.389 3.960 0.006 0.000 0.278 99 G C 0.490 175.586 174.900 0.327 0.000 1.212 99 G CA -0.207 45.032 45.100 0.232 0.000 0.939 99 G HN 0.874 nan 8.290 nan 0.000 0.513 100 A N -0.928 122.036 122.820 0.239 0.000 2.206 100 A HA 0.521 4.844 4.320 0.006 0.000 0.211 100 A C 1.488 179.223 177.584 0.253 0.000 1.158 100 A CA 1.390 53.571 52.037 0.239 0.000 0.761 100 A CB -0.933 18.154 19.000 0.146 0.000 0.801 100 A HN 2.557 nan 8.150 nan 0.000 0.473 101 G N -2.241 106.667 108.800 0.180 0.000 2.692 101 G HA2 0.067 4.031 3.960 0.006 0.000 0.686 101 G HA3 0.067 4.031 3.960 0.006 0.000 0.686 101 G C -0.468 174.411 174.900 -0.036 0.000 1.243 101 G CA -0.344 44.660 45.100 -0.161 0.000 0.782 101 G HN 0.648 nan 8.290 nan 0.000 0.625 102 T N 1.924 116.477 114.554 -0.002 0.000 2.809 102 T HA 0.523 4.876 4.350 0.006 0.000 0.284 102 T C 0.295 175.055 174.700 0.100 0.000 0.992 102 T CA -0.561 61.593 62.100 0.090 0.000 0.957 102 T CB 1.562 70.527 68.868 0.161 0.000 0.942 102 T HN 0.715 nan 8.240 nan 0.000 0.439 103 K N 4.191 124.637 120.400 0.077 0.000 2.258 103 K HA 0.438 4.762 4.320 0.006 0.000 0.284 103 K C -0.843 175.840 176.600 0.138 0.000 1.051 103 K CA -0.593 55.749 56.287 0.093 0.000 0.923 103 K CB 0.600 33.138 32.500 0.063 0.000 1.046 103 K HN 0.495 nan 8.250 nan 0.000 0.474 104 L N 4.432 125.776 121.223 0.200 0.000 2.287 104 L HA 0.379 4.722 4.340 0.006 0.000 0.287 104 L C -0.778 176.185 176.870 0.156 0.000 1.022 104 L CA -0.351 54.601 54.840 0.187 0.000 0.814 104 L CB 1.405 43.633 42.059 0.281 0.000 1.217 104 L HN 0.843 nan 8.230 nan 0.000 0.420 105 E N 3.480 123.759 120.200 0.131 0.000 2.336 105 E HA 0.489 4.842 4.350 0.006 0.000 0.267 105 E C -1.309 175.365 176.600 0.123 0.000 0.906 105 E CA -0.867 55.620 56.400 0.145 0.000 0.781 105 E CB 2.809 32.629 29.700 0.200 0.000 1.261 105 E HN 0.374 nan 8.360 nan 0.000 0.436 106 L N 1.836 123.128 121.223 0.115 0.000 2.360 106 L HA 0.447 4.791 4.340 0.006 0.000 0.271 106 L C -0.165 176.766 176.870 0.101 0.000 1.057 106 L CA -0.326 54.554 54.840 0.066 0.000 0.803 106 L CB 1.288 43.345 42.059 -0.002 0.000 1.207 106 L HN 0.458 nan 8.230 nan 0.000 0.445 107 K N 2.244 122.665 120.400 0.036 0.000 2.164 107 K HA 0.653 4.976 4.320 0.006 0.000 0.258 107 K C -0.638 175.830 176.600 -0.220 0.000 0.951 107 K CA -0.635 55.666 56.287 0.023 0.000 0.844 107 K CB 2.455 35.011 32.500 0.093 0.000 1.099 107 K HN 0.608 nan 8.250 nan 0.000 0.435 108 R N -0.239 119.916 120.500 -0.574 0.000 2.781 108 R HA 0.623 4.967 4.340 0.006 0.000 0.268 108 R C -1.269 174.802 176.300 -0.383 0.000 1.047 108 R CA -1.127 54.691 56.100 -0.469 0.000 0.925 108 R CB 0.597 30.596 30.300 -0.501 0.000 1.246 108 R HN 0.503 nan 8.270 nan 0.000 0.456 109 A N 1.029 123.747 122.820 -0.171 0.000 2.462 109 A HA 0.195 4.518 4.320 0.006 0.000 0.243 109 A C -0.480 177.162 177.584 0.097 0.000 1.076 109 A CA -0.191 51.839 52.037 -0.012 0.000 0.773 109 A CB -0.140 18.863 19.000 0.004 0.000 1.010 109 A HN 0.624 nan 8.150 nan 0.000 0.493 110 D N 0.429 120.971 120.400 0.236 0.000 2.449 110 D HA 0.409 5.053 4.640 0.006 0.000 0.236 110 D C 0.151 176.623 176.300 0.286 0.000 1.149 110 D CA 1.504 55.726 54.000 0.371 0.000 0.878 110 D CB 0.892 41.854 40.800 0.270 0.000 1.198 110 D HN 0.758 nan 8.370 nan 0.000 0.446 111 A N 0.756 123.797 122.820 0.368 0.000 2.459 111 A HA 0.639 4.962 4.320 0.006 0.000 0.296 111 A C -0.440 177.305 177.584 0.269 0.000 1.039 111 A CA -0.661 51.532 52.037 0.259 0.000 0.698 111 A CB 1.460 20.584 19.000 0.206 0.000 1.261 111 A HN 0.546 nan 8.150 nan 0.000 0.405 112 A N 3.709 126.645 122.820 0.193 0.000 2.407 112 A HA 0.708 5.031 4.320 0.006 0.000 0.248 112 A C -2.197 175.443 177.584 0.093 0.000 1.082 112 A CA -1.182 50.938 52.037 0.139 0.000 0.785 112 A CB -0.299 18.769 19.000 0.114 0.000 1.020 112 A HN 0.605 nan 8.150 nan 0.000 0.489 113 P HA 0.194 nan 4.420 nan 0.000 0.278 113 P C -0.540 176.812 177.300 0.086 0.000 1.238 113 P CA 0.004 63.170 63.100 0.109 0.000 0.794 113 P CB 0.788 32.446 31.700 -0.070 0.000 0.955 114 T N 2.156 116.784 114.554 0.122 0.000 2.728 114 T HA 0.273 4.627 4.350 0.006 0.000 0.296 114 T C 0.114 174.875 174.700 0.103 0.000 0.940 114 T CA -0.236 61.918 62.100 0.090 0.000 1.013 114 T CB 0.150 69.069 68.868 0.085 0.000 0.912 114 T HN 0.091 nan 8.240 nan 0.000 0.484 115 V N 4.078 124.029 119.914 0.062 0.000 2.394 115 V HA 0.501 4.624 4.120 0.006 0.000 0.282 115 V C 0.068 176.187 176.094 0.042 0.000 1.031 115 V CA -0.627 61.704 62.300 0.052 0.000 0.881 115 V CB 1.551 33.363 31.823 -0.018 0.000 0.982 115 V HN 0.914 nan 8.190 nan 0.000 0.451 116 S N 5.631 121.388 115.700 0.096 0.000 2.561 116 S HA 0.669 5.143 4.470 0.006 0.000 0.303 116 S C -0.547 173.993 174.600 -0.100 0.000 1.110 116 S CA -0.394 57.802 58.200 -0.007 0.000 1.034 116 S CB 1.842 65.141 63.200 0.164 0.000 1.010 116 S HN 0.674 nan 8.310 nan 0.000 0.482 117 I N 2.884 123.279 120.570 -0.292 0.000 2.562 117 I HA 0.680 4.854 4.170 0.006 0.000 0.301 117 I C -1.821 174.019 176.117 -0.460 0.000 1.003 117 I CA -1.090 60.124 61.300 -0.143 0.000 1.127 117 I CB 0.952 39.003 38.000 0.086 0.000 1.304 117 I HN 0.549 nan 8.210 nan 0.000 0.446 118 F N 7.049 127.042 119.950 0.071 0.000 2.557 118 F HA 0.533 5.063 4.527 0.005 0.000 0.316 118 F C -2.270 173.423 175.800 -0.177 0.000 1.141 118 F CA -1.971 55.986 58.000 -0.071 0.000 0.922 118 F CB 1.597 40.563 39.000 -0.056 0.000 1.194 118 F HN 0.250 nan 8.300 nan 0.000 0.443 119 P HA 0.294 nan 4.420 nan 0.000 0.276 119 P C -2.727 174.417 177.300 -0.259 0.000 1.261 119 P CA -1.678 61.104 63.100 -0.530 0.000 0.800 119 P CB 0.426 31.506 31.700 -1.032 0.000 1.066 120 P HA -0.014 nan 4.420 nan 0.000 0.267 120 P C 0.150 177.336 177.300 -0.191 0.000 1.201 120 P CA 0.451 63.354 63.100 -0.328 0.000 0.775 120 P CB 0.073 31.430 31.700 -0.573 0.000 0.854 121 S N -0.101 115.514 115.700 -0.141 0.000 2.586 121 S HA 0.171 4.644 4.470 0.006 0.000 0.274 121 S C 1.377 175.935 174.600 -0.070 0.000 1.281 121 S CA 0.083 58.231 58.200 -0.087 0.000 1.035 121 S CB 0.753 63.909 63.200 -0.074 0.000 0.962 121 S HN 0.468 nan 8.310 nan 0.000 0.512 122 S N 1.799 117.475 115.700 -0.040 0.000 2.387 122 S HA -0.230 4.243 4.470 0.006 0.000 0.230 122 S C 1.349 175.934 174.600 -0.025 0.000 1.035 122 S CA 1.357 59.545 58.200 -0.020 0.000 1.014 122 S CB -0.871 62.325 63.200 -0.006 0.000 0.836 122 S HN 0.862 nan 8.310 nan 0.000 0.466 123 E N 1.213 121.394 120.200 -0.032 0.000 2.077 123 E HA -0.231 4.122 4.350 0.006 0.000 0.193 123 E C 2.368 178.945 176.600 -0.038 0.000 0.989 123 E CA 1.342 57.724 56.400 -0.031 0.000 0.800 123 E CB -0.253 29.428 29.700 -0.032 0.000 0.746 123 E HN 0.784 nan 8.360 nan 0.000 0.452 124 Q N 0.995 120.762 119.800 -0.056 0.000 2.049 124 Q HA -0.132 4.211 4.340 0.006 0.000 0.198 124 Q C 2.315 178.279 176.000 -0.060 0.000 0.971 124 Q CA 0.808 56.571 55.803 -0.067 0.000 0.833 124 Q CB 0.006 28.686 28.738 -0.097 0.000 0.896 124 Q HN 0.261 nan 8.270 nan 0.000 0.434 125 L N 0.368 121.554 121.223 -0.062 0.000 2.079 125 L HA -0.175 4.169 4.340 0.006 0.000 0.210 125 L C 2.175 179.039 176.870 -0.010 0.000 1.081 125 L CA 1.514 56.334 54.840 -0.034 0.000 0.752 125 L CB -0.453 41.602 42.059 -0.006 0.000 0.896 125 L HN 0.247 nan 8.230 nan 0.000 0.433 126 T N -1.481 113.066 114.554 -0.011 0.000 3.155 126 T HA -0.069 4.284 4.350 0.006 0.000 0.264 126 T C 1.682 176.376 174.700 -0.009 0.000 1.160 126 T CA 0.982 63.079 62.100 -0.005 0.000 1.075 126 T CB -0.041 68.823 68.868 -0.006 0.000 0.921 126 T HN 0.270 nan 8.240 nan 0.000 0.533 127 S N -0.390 115.300 115.700 -0.016 0.000 2.526 127 S HA 0.433 4.906 4.470 0.006 0.000 0.220 127 S C 1.676 176.268 174.600 -0.014 0.000 1.017 127 S CA 0.196 58.386 58.200 -0.017 0.000 0.930 127 S CB 0.799 63.983 63.200 -0.026 0.000 0.856 127 S HN 0.622 nan 8.310 nan 0.000 0.497 128 G N 0.990 109.783 108.800 -0.011 0.000 2.148 128 G HA2 -0.036 3.927 3.960 0.006 0.000 0.203 128 G HA3 -0.036 3.927 3.960 0.006 0.000 0.203 128 G C 0.110 175.002 174.900 -0.013 0.000 0.993 128 G CA -0.360 44.737 45.100 -0.004 0.000 0.661 128 G HN 0.841 nan 8.290 nan 0.000 0.518 129 G N -0.956 107.823 108.800 -0.035 0.000 2.563 129 G HA2 0.912 4.876 3.960 0.006 0.000 0.302 129 G HA3 0.912 4.876 3.960 0.006 0.000 0.302 129 G C -0.589 174.245 174.900 -0.109 0.000 1.301 129 G CA 0.018 45.083 45.100 -0.059 0.000 0.965 129 G HN 1.625 nan 8.290 nan 0.000 0.480 130 A N 0.624 123.352 122.820 -0.154 0.000 2.357 130 A HA 0.776 5.100 4.320 0.006 0.000 0.295 130 A C -0.375 177.022 177.584 -0.311 0.000 1.121 130 A CA -0.517 51.334 52.037 -0.310 0.000 0.742 130 A CB 1.514 20.258 19.000 -0.426 0.000 1.181 130 A HN 0.764 nan 8.150 nan 0.000 0.454 131 S N 1.162 116.672 115.700 -0.316 0.000 2.552 131 S HA 0.539 5.013 4.470 0.006 0.000 0.314 131 S C -0.438 173.991 174.600 -0.286 0.000 1.099 131 S CA -0.460 57.576 58.200 -0.274 0.000 1.070 131 S CB 1.438 64.521 63.200 -0.195 0.000 0.998 131 S HN 0.627 nan 8.310 nan 0.000 0.474 132 V N 4.239 123.964 119.914 -0.315 0.000 2.370 132 V HA 0.455 4.578 4.120 0.006 0.000 0.279 132 V C -0.076 175.977 176.094 -0.068 0.000 1.029 132 V CA -0.607 61.586 62.300 -0.179 0.000 0.870 132 V CB 1.285 32.980 31.823 -0.214 0.000 0.984 132 V HN 0.648 nan 8.190 nan 0.000 0.451 133 V N 3.924 123.899 119.914 0.102 0.000 2.547 133 V HA 0.525 4.648 4.120 0.006 0.000 0.299 133 V C -0.155 176.066 176.094 0.211 0.000 1.040 133 V CA -0.458 61.881 62.300 0.065 0.000 0.913 133 V CB 1.858 33.556 31.823 -0.208 0.000 0.992 133 V HN 1.000 nan 8.190 nan 0.000 0.449 134 c N 5.422 124.053 118.600 0.053 0.000 2.481 134 c HA 0.737 5.311 4.570 0.006 0.000 0.324 134 c C -1.088 172.889 174.090 -0.187 0.000 1.170 134 c CA -0.674 55.635 56.329 -0.034 0.000 1.361 134 c CB 0.269 42.690 42.510 -0.148 0.000 1.977 134 c HN 0.680 nan 8.230 nan 0.000 0.459 135 F N 5.612 125.671 119.950 0.182 0.000 2.436 135 F HA 0.703 5.233 4.527 0.005 0.000 0.340 135 F C -0.106 175.749 175.800 0.092 0.000 1.113 135 F CA -0.942 57.142 58.000 0.139 0.000 1.022 135 F CB 1.510 40.623 39.000 0.189 0.000 1.128 135 F HN 0.243 nan 8.300 nan 0.000 0.466 136 L N 4.055 125.465 121.223 0.312 0.000 2.384 136 L HA 0.358 4.701 4.340 0.006 0.000 0.261 136 L C -0.551 176.571 176.870 0.419 0.000 1.024 136 L CA -0.431 54.555 54.840 0.244 0.000 0.899 136 L CB 0.621 42.734 42.059 0.091 0.000 1.243 136 L HN 0.523 nan 8.230 nan 0.000 0.449 137 N N 1.941 120.827 118.700 0.309 0.000 2.456 137 N HA 0.363 5.106 4.740 0.006 0.000 0.296 137 N C -0.407 175.207 175.510 0.173 0.000 1.102 137 N CA -0.893 52.283 53.050 0.210 0.000 0.924 137 N CB 0.727 39.270 38.487 0.094 0.000 1.186 137 N HN 0.428 nan 8.380 nan 0.000 0.492 138 N N 0.509 119.215 118.700 0.009 0.000 2.688 138 N HA -0.208 4.535 4.740 0.006 0.000 0.258 138 N C -1.441 174.094 175.510 0.041 0.000 1.016 138 N CA 0.755 53.779 53.050 -0.043 0.000 0.747 138 N CB -1.383 37.102 38.487 -0.003 0.000 0.895 138 N HN 0.398 nan 8.380 nan 0.000 0.543 139 F N -2.096 117.900 119.950 0.077 0.000 2.557 139 F HA 0.857 5.387 4.527 0.005 0.000 0.336 139 F C -0.142 175.805 175.800 0.247 0.000 1.058 139 F CA -1.472 56.541 58.000 0.022 0.000 0.988 139 F CB 1.284 40.100 39.000 -0.306 0.000 1.275 139 F HN 0.026 nan 8.300 nan 0.000 0.488 140 Y N 1.441 121.997 120.300 0.426 0.000 2.474 140 Y HA 0.427 4.980 4.550 0.005 0.000 0.326 140 Y C -2.942 173.304 175.900 0.576 0.000 1.160 140 Y CA -2.210 56.165 58.100 0.458 0.000 1.056 140 Y CB 2.236 40.863 38.460 0.279 0.000 1.330 140 Y HN 0.521 nan 8.280 nan 0.000 0.447 141 P HA 0.051 nan 4.420 nan 0.000 0.275 141 P C -0.287 176.975 177.300 -0.062 0.000 1.270 141 P CA 0.037 62.664 63.100 -0.788 0.000 0.791 141 P CB 0.911 32.260 31.700 -0.585 0.000 1.089 142 K N -0.677 119.491 120.400 -0.386 0.000 2.280 142 K HA -0.046 4.278 4.320 0.006 0.000 0.202 142 K C 0.020 176.670 176.600 0.083 0.000 1.047 142 K CA 0.950 57.019 56.287 -0.363 0.000 0.942 142 K CB -0.468 31.397 32.500 -1.058 0.000 0.739 142 K HN 0.282 nan 8.250 nan 0.000 0.457 143 D N 1.716 122.125 120.400 0.015 0.000 2.343 143 D HA 0.223 4.866 4.640 0.006 0.000 0.255 143 D C -0.313 176.060 176.300 0.121 0.000 1.187 143 D CA 0.327 54.343 54.000 0.026 0.000 0.875 143 D CB 1.187 41.947 40.800 -0.067 0.000 1.136 143 D HN 0.253 nan 8.370 nan 0.000 0.469 144 I N 1.568 122.190 120.570 0.088 0.000 2.908 144 I HA 0.209 4.383 4.170 0.006 0.000 0.300 144 I C -1.720 174.417 176.117 0.034 0.000 1.385 144 I CA -0.724 60.578 61.300 0.004 0.000 1.004 144 I CB 2.269 40.043 38.000 -0.376 0.000 1.309 144 I HN 0.128 nan 8.210 nan 0.000 0.449 145 N N 3.851 122.546 118.700 -0.007 0.000 2.225 145 N HA 0.654 5.397 4.740 0.006 0.000 0.298 145 N C -1.631 173.862 175.510 -0.028 0.000 1.076 145 N CA -0.417 52.646 53.050 0.021 0.000 0.792 145 N CB 2.904 41.401 38.487 0.018 0.000 1.498 145 N HN 0.272 nan 8.380 nan 0.000 0.474 146 V N 1.289 121.196 119.914 -0.010 0.000 2.628 146 V HA 0.627 4.750 4.120 0.006 0.000 0.306 146 V C -1.103 174.953 176.094 -0.064 0.000 1.045 146 V CA -0.484 61.763 62.300 -0.088 0.000 0.905 146 V CB 1.576 33.334 31.823 -0.109 0.000 0.997 146 V HN 0.662 nan 8.190 nan 0.000 0.436 147 K N 5.233 125.541 120.400 -0.152 0.000 2.535 147 K HA 0.417 4.741 4.320 0.006 0.000 0.250 147 K C -1.847 174.669 176.600 -0.141 0.000 0.948 147 K CA -0.581 55.667 56.287 -0.065 0.000 0.796 147 K CB 1.352 33.832 32.500 -0.033 0.000 1.216 147 K HN 0.684 nan 8.250 nan 0.000 0.432 148 W N 2.778 124.075 121.300 -0.005 0.000 2.436 148 W HA 0.473 5.135 4.660 0.004 0.000 0.347 148 W C -0.272 176.234 176.519 -0.022 0.000 1.136 148 W CA -0.374 56.970 57.345 -0.002 0.000 1.286 148 W CB 1.273 30.743 29.460 0.017 0.000 1.253 148 W HN 0.270 nan 8.180 nan 0.000 0.617 149 K N 2.587 123.135 120.400 0.248 0.000 2.619 149 K HA 0.375 4.698 4.320 0.006 0.000 0.251 149 K C -1.329 175.264 176.600 -0.011 0.000 0.987 149 K CA -0.617 55.714 56.287 0.073 0.000 0.844 149 K CB 1.671 34.170 32.500 -0.001 0.000 1.237 149 K HN 0.318 nan 8.250 nan 0.000 0.447 150 I N 3.316 123.815 120.570 -0.120 0.000 2.306 150 I HA 0.116 4.290 4.170 0.006 0.000 0.288 150 I C -0.257 175.651 176.117 -0.347 0.000 1.036 150 I CA -0.184 60.892 61.300 -0.373 0.000 1.221 150 I CB 0.907 38.641 38.000 -0.443 0.000 1.385 150 I HN 0.715 nan 8.210 nan 0.000 0.472 151 D N 5.384 125.581 120.400 -0.339 0.000 2.907 151 D HA -0.175 4.468 4.640 0.006 0.000 0.226 151 D C 1.070 177.293 176.300 -0.127 0.000 1.141 151 D CA 1.464 55.345 54.000 -0.199 0.000 0.779 151 D CB -0.922 39.808 40.800 -0.117 0.000 1.095 151 D HN 1.124 nan 8.370 nan 0.000 0.430 152 G N -0.912 107.816 108.800 -0.120 0.000 2.175 152 G HA2 -0.260 3.703 3.960 0.006 0.000 0.244 152 G HA3 -0.260 3.703 3.960 0.006 0.000 0.244 152 G C 0.240 175.104 174.900 -0.060 0.000 0.982 152 G CA 0.772 45.826 45.100 -0.077 0.000 0.641 152 G HN 1.244 nan 8.290 nan 0.000 0.527 153 S N -0.026 115.632 115.700 -0.071 0.000 2.472 153 S HA 0.690 5.164 4.470 0.006 0.000 0.303 153 S C -0.165 174.416 174.600 -0.031 0.000 1.099 153 S CA -0.617 57.554 58.200 -0.049 0.000 1.077 153 S CB 2.276 65.443 63.200 -0.056 0.000 1.031 153 S HN 0.381 nan 8.310 nan 0.000 0.487 154 E N 1.708 121.905 120.200 -0.006 0.000 2.481 154 E HA 0.090 4.444 4.350 0.006 0.000 0.263 154 E C -0.098 176.520 176.600 0.029 0.000 0.992 154 E CA 0.086 56.501 56.400 0.025 0.000 0.938 154 E CB 0.414 30.130 29.700 0.026 0.000 0.933 154 E HN 0.323 nan 8.360 nan 0.000 0.453 155 R N 1.817 122.361 120.500 0.073 0.000 2.561 155 R HA 0.168 4.512 4.340 0.006 0.000 0.297 155 R C -0.426 175.921 176.300 0.079 0.000 0.969 155 R CA -0.201 55.930 56.100 0.053 0.000 0.879 155 R CB 1.331 31.660 30.300 0.048 0.000 1.178 155 R HN 0.662 nan 8.270 nan 0.000 0.445 156 Q N 0.732 120.557 119.800 0.042 0.000 2.279 156 Q HA 0.225 4.568 4.340 0.006 0.000 0.261 156 Q C 0.066 176.078 176.000 0.021 0.000 0.796 156 Q CA -0.204 55.630 55.803 0.051 0.000 0.971 156 Q CB 0.773 29.542 28.738 0.051 0.000 1.179 156 Q HN 0.410 nan 8.270 nan 0.000 0.505 157 N N 0.451 119.151 118.700 0.000 0.000 2.472 157 N HA 0.183 4.927 4.740 0.006 0.000 0.277 157 N C 0.365 175.849 175.510 -0.043 0.000 1.081 157 N CA 1.316 54.359 53.050 -0.011 0.000 0.973 157 N CB 1.212 39.696 38.487 -0.006 0.000 1.105 157 N HN 0.402 nan 8.380 nan 0.000 0.470 158 G N 1.789 110.561 108.800 -0.048 0.000 2.144 158 G HA2 -0.198 3.765 3.960 0.006 0.000 0.218 158 G HA3 -0.198 3.765 3.960 0.006 0.000 0.218 158 G C -0.456 174.368 174.900 -0.127 0.000 0.988 158 G CA 0.041 45.090 45.100 -0.084 0.000 0.659 158 G HN 0.513 nan 8.290 nan 0.000 0.522 159 V N 1.556 121.417 119.914 -0.087 0.000 2.398 159 V HA 0.710 4.833 4.120 0.006 0.000 0.286 159 V C 0.477 176.559 176.094 -0.019 0.000 1.026 159 V CA -0.586 61.666 62.300 -0.081 0.000 0.868 159 V CB 1.683 33.508 31.823 0.003 0.000 0.982 159 V HN 0.296 nan 8.190 nan 0.000 0.443 160 L N 5.265 126.468 121.223 -0.032 0.000 2.356 160 L HA 0.620 4.963 4.340 0.006 0.000 0.277 160 L C -0.491 176.347 176.870 -0.054 0.000 0.996 160 L CA -0.518 54.311 54.840 -0.019 0.000 0.822 160 L CB 1.938 43.979 42.059 -0.030 0.000 1.256 160 L HN 0.572 nan 8.230 nan 0.000 0.413 161 N N 1.327 119.965 118.700 -0.104 0.000 2.384 161 N HA 0.549 5.293 4.740 0.006 0.000 0.301 161 N C -1.097 174.057 175.510 -0.594 0.000 1.133 161 N CA -0.423 52.386 53.050 -0.401 0.000 0.853 161 N CB 2.367 40.527 38.487 -0.544 0.000 1.241 161 N HN 0.439 nan 8.380 nan 0.000 0.502 162 S N 0.569 115.807 115.700 -0.770 0.000 2.548 162 S HA 0.647 5.120 4.470 0.006 0.000 0.276 162 S C -1.827 172.527 174.600 -0.411 0.000 1.129 162 S CA -0.736 57.237 58.200 -0.379 0.000 0.931 162 S CB 0.747 63.903 63.200 -0.075 0.000 1.068 162 S HN 0.423 nan 8.310 nan 0.000 0.480 163 W N 2.958 124.339 121.300 0.136 0.000 2.736 163 W HA 0.374 5.038 4.660 0.007 0.000 0.335 163 W C 0.331 176.929 176.519 0.131 0.000 1.059 163 W CA -0.898 56.542 57.345 0.158 0.000 1.226 163 W CB 1.675 31.233 29.460 0.162 0.000 1.416 163 W HN 0.766 nan 8.180 nan 0.000 0.505 164 T N -1.424 113.325 114.554 0.326 0.000 2.847 164 T HA 0.235 4.588 4.350 0.006 0.000 0.279 164 T C 0.060 174.894 174.700 0.222 0.000 0.984 164 T CA -0.612 61.608 62.100 0.201 0.000 0.988 164 T CB 1.644 70.568 68.868 0.094 0.000 1.040 164 T HN 0.182 nan 8.240 nan 0.000 0.528 165 D N 0.478 120.956 120.400 0.131 0.000 2.377 165 D HA 0.110 4.753 4.640 0.006 0.000 0.245 165 D C 0.346 176.626 176.300 -0.033 0.000 1.196 165 D CA -0.272 53.797 54.000 0.115 0.000 0.962 165 D CB 0.546 41.386 40.800 0.068 0.000 1.127 165 D HN 0.691 nan 8.370 nan 0.000 0.471 166 Q N 0.879 120.587 119.800 -0.153 0.000 2.263 166 Q HA -0.064 4.279 4.340 0.006 0.000 0.289 166 Q C -0.627 175.195 176.000 -0.297 0.000 1.061 166 Q CA 0.057 55.527 55.803 -0.555 0.000 0.927 166 Q CB 0.395 28.867 28.738 -0.444 0.000 1.154 166 Q HN 0.270 nan 8.270 nan 0.000 0.378 167 D N 1.416 121.623 120.400 -0.322 0.000 2.493 167 D HA -0.073 4.570 4.640 0.006 0.000 0.240 167 D C 0.790 177.011 176.300 -0.132 0.000 1.142 167 D CA 0.707 54.598 54.000 -0.181 0.000 0.872 167 D CB 0.808 41.507 40.800 -0.169 0.000 1.173 167 D HN 0.609 nan 8.370 nan 0.000 0.467 168 S N 2.961 118.611 115.700 -0.083 0.000 2.515 168 S HA -0.119 4.354 4.470 0.006 0.000 0.231 168 S C 1.514 176.085 174.600 -0.048 0.000 0.987 168 S CA 0.512 58.680 58.200 -0.053 0.000 0.936 168 S CB 0.077 63.259 63.200 -0.030 0.000 0.766 168 S HN 0.557 nan 8.310 nan 0.000 0.528 169 K N 1.602 121.967 120.400 -0.059 0.000 2.214 169 K HA 0.011 4.335 4.320 0.006 0.000 0.210 169 K C 1.014 177.578 176.600 -0.060 0.000 1.036 169 K CA 1.163 57.419 56.287 -0.050 0.000 0.958 169 K CB 0.020 32.493 32.500 -0.045 0.000 0.973 169 K HN 0.422 nan 8.250 nan 0.000 0.466 170 D N -0.744 119.610 120.400 -0.076 0.000 2.369 170 D HA 0.078 4.721 4.640 0.006 0.000 0.211 170 D C -0.204 176.029 176.300 -0.112 0.000 1.077 170 D CA 0.106 54.059 54.000 -0.080 0.000 0.842 170 D CB 0.650 41.412 40.800 -0.064 0.000 0.947 170 D HN 0.098 nan 8.370 nan 0.000 0.509 171 S N -0.909 114.709 115.700 -0.137 0.000 3.445 171 S HA -0.200 4.273 4.470 0.006 0.000 0.319 171 S C 0.664 175.131 174.600 -0.221 0.000 1.209 171 S CA 1.130 59.222 58.200 -0.180 0.000 0.934 171 S CB -2.509 60.602 63.200 -0.149 0.000 0.999 171 S HN 0.849 nan 8.310 nan 0.000 0.582 172 T N -1.456 112.970 114.554 -0.213 0.000 2.849 172 T HA 0.729 5.083 4.350 0.006 0.000 0.276 172 T C -0.276 174.152 174.700 -0.453 0.000 0.971 172 T CA -0.540 61.467 62.100 -0.154 0.000 0.949 172 T CB 0.847 69.662 68.868 -0.088 0.000 1.093 172 T HN 0.168 nan 8.240 nan 0.000 0.545 173 Y N -0.963 119.132 120.300 -0.340 0.000 2.524 173 Y HA 0.662 5.215 4.550 0.005 0.000 0.344 173 Y C 0.386 175.769 175.900 -0.860 0.000 1.012 173 Y CA -0.841 56.964 58.100 -0.492 0.000 1.068 173 Y CB 2.707 40.898 38.460 -0.449 0.000 1.249 173 Y HN 0.772 nan 8.280 nan 0.000 0.468 174 S N 2.599 118.159 115.700 -0.234 0.000 2.599 174 S HA 0.728 5.202 4.470 0.006 0.000 0.287 174 S C -1.351 173.395 174.600 0.243 0.000 1.105 174 S CA -0.878 57.301 58.200 -0.036 0.000 0.899 174 S CB 1.968 65.171 63.200 0.005 0.000 1.100 174 S HN 0.651 nan 8.310 nan 0.000 0.482 175 M N 1.868 121.679 119.600 0.351 0.000 2.484 175 M HA 0.561 5.045 4.480 0.006 0.000 0.289 175 M C -1.665 174.710 176.300 0.125 0.000 1.206 175 M CA -0.336 55.049 55.300 0.142 0.000 0.892 175 M CB 2.143 34.816 32.600 0.122 0.000 1.712 175 M HN 0.634 nan 8.290 nan 0.000 0.462 176 S N 1.739 117.421 115.700 -0.031 0.000 2.532 176 S HA 0.666 5.139 4.470 0.006 0.000 0.299 176 S C -1.459 173.073 174.600 -0.114 0.000 1.105 176 S CA -0.419 57.803 58.200 0.037 0.000 1.018 176 S CB 1.698 64.996 63.200 0.164 0.000 1.021 176 S HN 0.686 nan 8.310 nan 0.000 0.483 177 S N 3.355 119.029 115.700 -0.044 0.000 2.659 177 S HA 0.629 5.103 4.470 0.006 0.000 0.312 177 S C -0.947 173.764 174.600 0.184 0.000 1.114 177 S CA -0.398 57.853 58.200 0.084 0.000 1.063 177 S CB 0.987 64.322 63.200 0.225 0.000 0.996 177 S HN 0.722 nan 8.310 nan 0.000 0.478 178 T N 5.887 120.458 114.554 0.029 0.000 2.779 178 T HA 0.397 4.751 4.350 0.006 0.000 0.280 178 T C -0.858 173.682 174.700 -0.267 0.000 0.987 178 T CA -0.533 61.510 62.100 -0.096 0.000 0.966 178 T CB 1.031 69.830 68.868 -0.115 0.000 0.933 178 T HN 0.572 nan 8.240 nan 0.000 0.442 179 L N 4.611 125.488 121.223 -0.577 0.000 2.277 179 L HA 0.472 4.815 4.340 0.006 0.000 0.284 179 L C -0.564 176.033 176.870 -0.455 0.000 1.028 179 L CA -0.192 54.199 54.840 -0.747 0.000 0.835 179 L CB 0.490 41.626 42.059 -1.538 0.000 1.215 179 L HN 0.597 nan 8.230 nan 0.000 0.425 180 T N 6.709 121.090 114.554 -0.289 0.000 2.767 180 T HA 0.644 4.997 4.350 0.006 0.000 0.284 180 T C 0.147 174.758 174.700 -0.147 0.000 0.973 180 T CA -0.250 61.728 62.100 -0.204 0.000 0.996 180 T CB 1.396 70.177 68.868 -0.145 0.000 0.927 180 T HN 0.487 nan 8.240 nan 0.000 0.456 181 L N 1.920 123.069 121.223 -0.123 0.000 2.303 181 L HA 0.631 4.975 4.340 0.006 0.000 0.256 181 L C 0.785 177.643 176.870 -0.019 0.000 1.034 181 L CA -1.374 53.442 54.840 -0.040 0.000 0.832 181 L CB 2.127 44.206 42.059 0.033 0.000 1.403 181 L HN 0.621 nan 8.230 nan 0.000 0.419 182 T N -3.155 111.416 114.554 0.028 0.000 2.899 182 T HA 0.133 4.486 4.350 0.006 0.000 0.295 182 T C 0.820 175.565 174.700 0.076 0.000 1.033 182 T CA -0.545 61.574 62.100 0.033 0.000 1.084 182 T CB 1.491 70.383 68.868 0.039 0.000 0.979 182 T HN 0.717 nan 8.240 nan 0.000 0.532 183 K N 0.751 121.188 120.400 0.061 0.000 2.074 183 K HA -0.222 4.101 4.320 0.006 0.000 0.209 183 K C 1.320 178.011 176.600 0.152 0.000 1.048 183 K CA 2.113 58.464 56.287 0.107 0.000 0.926 183 K CB -0.323 32.216 32.500 0.065 0.000 0.713 183 K HN 0.666 nan 8.250 nan 0.000 0.444 184 D N 0.479 120.939 120.400 0.100 0.000 2.097 184 D HA -0.133 4.511 4.640 0.006 0.000 0.195 184 D C 1.745 178.110 176.300 0.107 0.000 0.989 184 D CA 1.269 55.318 54.000 0.082 0.000 0.827 184 D CB -0.045 40.786 40.800 0.051 0.000 0.966 184 D HN 0.351 nan 8.370 nan 0.000 0.456 185 E N -0.535 119.751 120.200 0.143 0.000 2.038 185 E HA -0.232 4.122 4.350 0.006 0.000 0.195 185 E C 1.969 178.772 176.600 0.338 0.000 1.000 185 E CA 0.866 57.393 56.400 0.213 0.000 0.803 185 E CB -0.278 29.540 29.700 0.196 0.000 0.750 185 E HN 0.313 nan 8.360 nan 0.000 0.448 186 Y N 2.082 122.498 120.300 0.193 0.000 2.040 186 Y HA -0.298 4.256 4.550 0.006 0.000 0.275 186 Y C 1.900 177.969 175.900 0.281 0.000 1.171 186 Y CA 2.126 60.376 58.100 0.250 0.000 1.123 186 Y CB -0.293 38.209 38.460 0.071 0.000 0.963 186 Y HN 0.019 nan 8.280 nan 0.000 0.493 187 E N -0.368 119.857 120.200 0.041 0.000 2.265 187 E HA -0.176 4.178 4.350 0.006 0.000 0.196 187 E C 1.792 178.327 176.600 -0.109 0.000 0.996 187 E CA 0.695 57.040 56.400 -0.092 0.000 0.832 187 E CB -0.155 29.551 29.700 0.010 0.000 0.756 187 E HN 0.468 nan 8.360 nan 0.000 0.491 188 R N 0.417 120.842 120.500 -0.125 0.000 2.325 188 R HA 0.078 4.421 4.340 0.006 0.000 0.214 188 R C -0.002 175.882 176.300 -0.694 0.000 0.961 188 R CA 0.285 56.182 56.100 -0.338 0.000 1.086 188 R CB 0.125 30.215 30.300 -0.351 0.000 1.037 188 R HN 0.152 nan 8.270 nan 0.000 0.493 189 H N -1.965 117.061 119.070 -0.074 0.000 2.980 189 H HA 0.151 4.711 4.556 0.006 0.000 0.367 189 H C -0.054 175.163 175.328 -0.184 0.000 1.206 189 H CA -0.740 55.216 56.048 -0.154 0.000 1.126 189 H CB 1.707 31.338 29.762 -0.218 0.000 1.838 189 H HN -0.092 nan 8.280 nan 0.000 0.552 190 N N 0.122 118.751 118.700 -0.119 0.000 2.529 190 N HA -0.057 4.686 4.740 0.006 0.000 0.231 190 N C -0.138 175.257 175.510 -0.192 0.000 1.072 190 N CA 0.258 53.249 53.050 -0.098 0.000 0.854 190 N CB 0.976 39.428 38.487 -0.058 0.000 1.465 190 N HN 0.310 nan 8.380 nan 0.000 0.452 191 S N 0.349 115.845 115.700 -0.340 0.000 2.452 191 S HA 0.394 4.868 4.470 0.006 0.000 0.284 191 S C -1.550 172.657 174.600 -0.654 0.000 1.171 191 S CA -0.394 57.584 58.200 -0.369 0.000 1.064 191 S CB -0.074 62.988 63.200 -0.229 0.000 0.967 191 S HN 0.194 nan 8.310 nan 0.000 0.484 192 Y N 2.737 122.773 120.300 -0.440 0.000 2.331 192 Y HA 0.426 4.979 4.550 0.004 0.000 0.334 192 Y C 0.549 176.278 175.900 -0.286 0.000 0.960 192 Y CA -0.599 57.265 58.100 -0.393 0.000 1.130 192 Y CB 2.198 40.240 38.460 -0.695 0.000 1.164 192 Y HN 0.480 nan 8.280 nan 0.000 0.458 193 T N 2.331 116.922 114.554 0.062 0.000 2.893 193 T HA 0.406 4.760 4.350 0.006 0.000 0.291 193 T C -1.403 173.221 174.700 -0.127 0.000 1.028 193 T CA -0.600 61.486 62.100 -0.022 0.000 0.995 193 T CB 1.518 70.346 68.868 -0.066 0.000 1.051 193 T HN 0.690 nan 8.240 nan 0.000 0.470 194 c N 3.351 121.755 118.600 -0.327 0.000 2.322 194 c HA 0.571 5.144 4.570 0.006 0.000 0.324 194 c C -0.569 173.289 174.090 -0.387 0.000 1.249 194 c CA -0.458 55.463 56.329 -0.680 0.000 1.453 194 c CB -0.664 41.361 42.510 -0.807 0.000 2.145 194 c HN 0.921 nan 8.230 nan 0.000 0.466 195 E N 3.882 123.874 120.200 -0.347 0.000 2.158 195 E HA 0.603 4.956 4.350 0.006 0.000 0.271 195 E C -0.586 175.898 176.600 -0.193 0.000 0.911 195 E CA -0.268 56.008 56.400 -0.207 0.000 0.767 195 E CB 1.936 31.553 29.700 -0.138 0.000 1.120 195 E HN 0.810 nan 8.360 nan 0.000 0.405 196 A N 2.792 125.520 122.820 -0.153 0.000 2.288 196 A HA 0.484 4.808 4.320 0.006 0.000 0.320 196 A C -0.324 177.206 177.584 -0.089 0.000 1.217 196 A CA -0.587 51.366 52.037 -0.139 0.000 0.840 196 A CB 0.965 19.870 19.000 -0.158 0.000 1.179 196 A HN 0.481 nan 8.150 nan 0.000 0.504 197 T N 2.568 117.080 114.554 -0.071 0.000 2.756 197 T HA 0.544 4.897 4.350 0.006 0.000 0.290 197 T C -0.770 173.933 174.700 0.006 0.000 0.985 197 T CA 0.139 62.220 62.100 -0.032 0.000 0.955 197 T CB 0.260 69.109 68.868 -0.033 0.000 0.930 197 T HN 0.765 nan 8.240 nan 0.000 0.451 198 H N 1.318 120.325 119.070 -0.104 0.000 2.930 198 H HA 0.346 4.906 4.556 0.006 0.000 0.371 198 H C 1.005 176.304 175.328 -0.049 0.000 1.169 198 H CA -1.052 54.933 56.048 -0.105 0.000 1.157 198 H CB 1.509 31.187 29.762 -0.140 0.000 1.789 198 H HN 0.481 nan 8.280 nan 0.000 0.547 199 K N 0.679 120.773 120.400 -0.510 0.000 2.360 199 K HA -0.136 4.187 4.320 0.006 0.000 0.201 199 K C 0.811 177.329 176.600 -0.137 0.000 1.046 199 K CA 1.866 57.979 56.287 -0.291 0.000 0.940 199 K CB -0.192 32.119 32.500 -0.314 0.000 0.748 199 K HN 0.597 nan 8.250 nan 0.000 0.465 200 T N -1.343 113.190 114.554 -0.036 0.000 3.051 200 T HA -0.057 4.297 4.350 0.006 0.000 0.269 200 T C 0.782 175.527 174.700 0.075 0.000 1.127 200 T CA 0.336 62.505 62.100 0.115 0.000 1.107 200 T CB -0.312 68.736 68.868 0.299 0.000 0.898 200 T HN 0.350 nan 8.240 nan 0.000 0.517 201 S N 0.123 115.850 115.700 0.045 0.000 2.546 201 S HA 0.451 4.924 4.470 0.006 0.000 0.272 201 S C 0.775 175.378 174.600 0.005 0.000 1.140 201 S CA -0.227 57.990 58.200 0.027 0.000 0.920 201 S CB 1.697 64.917 63.200 0.033 0.000 1.083 201 S HN 0.251 nan 8.310 nan 0.000 0.476 202 T N 0.088 114.642 114.554 -0.000 0.000 2.915 202 T HA 0.111 4.465 4.350 0.006 0.000 0.269 202 T C 0.728 175.422 174.700 -0.009 0.000 1.071 202 T CA 0.764 62.860 62.100 -0.008 0.000 1.132 202 T CB -0.335 68.530 68.868 -0.006 0.000 0.878 202 T HN 0.553 nan 8.240 nan 0.000 0.479 203 S N 2.954 118.651 115.700 -0.006 0.000 2.501 203 S HA 0.553 5.026 4.470 0.006 0.000 0.301 203 S C -2.589 172.004 174.600 -0.012 0.000 1.096 203 S CA -1.357 56.837 58.200 -0.011 0.000 1.063 203 S CB 1.722 64.917 63.200 -0.009 0.000 1.042 203 S HN 0.315 nan 8.310 nan 0.000 0.494 204 P HA 0.221 nan 4.420 nan 0.000 0.272 204 P C -0.844 176.435 177.300 -0.034 0.000 1.223 204 P CA -0.242 62.839 63.100 -0.031 0.000 0.784 204 P CB 0.492 32.165 31.700 -0.045 0.000 0.923 205 I N 2.090 122.635 120.570 -0.041 0.000 2.352 205 I HA 0.143 4.316 4.170 0.006 0.000 0.290 205 I C 0.295 176.372 176.117 -0.066 0.000 1.036 205 I CA -0.560 60.715 61.300 -0.041 0.000 1.336 205 I CB 1.023 39.001 38.000 -0.035 0.000 1.407 205 I HN 0.024 nan 8.210 nan 0.000 0.497 206 V N 6.977 126.856 119.914 -0.058 0.000 2.513 206 V HA 0.468 4.591 4.120 0.006 0.000 0.299 206 V C -0.204 175.852 176.094 -0.064 0.000 1.035 206 V CA -0.661 61.594 62.300 -0.074 0.000 0.889 206 V CB 1.920 33.706 31.823 -0.062 0.000 0.988 206 V HN 0.559 nan 8.190 nan 0.000 0.440 207 K N 2.392 122.741 120.400 -0.084 0.000 2.468 207 K HA 0.824 5.147 4.320 0.006 0.000 0.252 207 K C -0.665 175.915 176.600 -0.033 0.000 0.932 207 K CA -0.297 55.958 56.287 -0.053 0.000 0.794 207 K CB 2.278 34.738 32.500 -0.066 0.000 1.241 207 K HN 0.984 nan 8.250 nan 0.000 0.428 208 S N 0.754 116.470 115.700 0.026 0.000 2.727 208 S HA 0.855 5.329 4.470 0.006 0.000 0.278 208 S C -1.426 173.281 174.600 0.178 0.000 1.186 208 S CA -1.026 57.200 58.200 0.044 0.000 0.836 208 S CB 0.967 64.136 63.200 -0.050 0.000 1.186 208 S HN 0.542 nan 8.310 nan 0.000 0.499 209 F N -1.148 118.867 119.950 0.108 0.000 2.678 209 F HA 0.700 5.229 4.527 0.004 0.000 0.308 209 F C -1.700 174.187 175.800 0.144 0.000 1.118 209 F CA -1.052 57.012 58.000 0.106 0.000 0.959 209 F CB 0.858 39.925 39.000 0.111 0.000 1.305 209 F HN 0.669 nan 8.300 nan 0.000 0.443 210 N N 1.930 120.808 118.700 0.298 0.000 2.392 210 N HA 0.403 5.147 4.740 0.006 0.000 0.283 210 N C 0.389 176.093 175.510 0.323 0.000 1.003 210 N CA -0.966 52.194 53.050 0.184 0.000 0.892 210 N CB 2.205 40.748 38.487 0.093 0.000 1.193 210 N HN 0.627 nan 8.380 nan 0.000 0.487 211 R N 1.585 122.268 120.500 0.304 0.000 2.117 211 R HA -0.172 4.172 4.340 0.006 0.000 0.243 211 R C 1.754 178.144 176.300 0.150 0.000 1.143 211 R CA 1.390 57.652 56.100 0.271 0.000 0.968 211 R CB -0.136 30.239 30.300 0.126 0.000 0.863 211 R HN 0.685 nan 8.270 nan 0.000 0.444 212 N N 0.742 119.501 118.700 0.097 0.000 2.585 212 N HA -0.133 4.610 4.740 0.006 0.000 0.188 212 N C -0.181 175.372 175.510 0.072 0.000 1.102 212 N CA 0.808 53.896 53.050 0.063 0.000 0.920 212 N CB 0.094 38.602 38.487 0.036 0.000 0.963 212 N HN 0.354 nan 8.380 nan 0.000 0.447 213 E N 0.000 120.262 120.200 0.103 0.000 2.725 213 E HA 0.000 4.353 4.350 0.006 0.000 0.291 213 E CA 0.000 56.454 56.400 0.090 0.000 0.976 213 E CB 0.000 29.760 29.700 0.101 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440