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 1w9f_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRATYTVIFK NASGLPNGYD NWGWGCTLSY YGGAMIINPQ EGKYGAVSLK DATA SEQUENCE RNSGSFRGGS LRFDMKNEGK VKILVENSEA DEKFEVETIS PSDEYVTYIL DATA SEQUENCE DVDFDLPFDA IDFQDAPGNG DRIWIKNLVH STGSADDFVD PINL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.096 176.094 0.003 0.000 1.182 3 V CA 0.000 62.300 62.300 0.001 0.000 1.235 3 V CB 0.000 31.825 31.823 0.004 0.000 1.184 4 R N 2.379 122.882 120.500 0.006 0.000 2.343 4 R HA 0.606 4.946 4.340 -0.000 0.000 0.326 4 R C 0.488 176.790 176.300 0.003 0.000 1.055 4 R CA 0.710 56.820 56.100 0.016 0.000 0.961 4 R CB 0.831 31.144 30.300 0.022 0.000 0.978 4 R HN 0.566 nan 8.270 nan 0.000 0.443 5 A N 4.004 126.824 122.820 0.000 0.000 2.477 5 A HA 0.129 4.449 4.320 -0.000 0.000 0.246 5 A C -0.083 177.450 177.584 -0.085 0.000 1.078 5 A CA 0.168 52.137 52.037 -0.114 0.000 0.770 5 A CB 0.561 19.423 19.000 -0.230 0.000 1.011 5 A HN 0.722 nan 8.150 nan 0.000 0.494 6 T N 2.752 117.213 114.554 -0.155 0.000 2.767 6 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 6 T C -0.995 173.556 174.700 -0.248 0.000 0.963 6 T CA 0.468 62.532 62.100 -0.059 0.000 1.019 6 T CB 0.017 68.898 68.868 0.022 0.000 0.923 6 T HN 0.379 nan 8.240 nan 0.000 0.468 7 Y N 1.766 122.050 120.300 -0.027 0.000 2.331 7 Y HA 0.386 4.935 4.550 -0.000 0.000 0.338 7 Y C 0.933 176.878 175.900 0.076 0.000 0.976 7 Y CA -0.851 57.236 58.100 -0.021 0.000 1.137 7 Y CB 1.248 39.649 38.460 -0.097 0.000 1.172 7 Y HN 0.477 nan 8.280 nan 0.000 0.478 8 T N 3.684 118.381 114.554 0.237 0.000 2.788 8 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 8 T C -0.422 174.427 174.700 0.248 0.000 1.009 8 T CA -0.667 61.596 62.100 0.271 0.000 0.949 8 T CB 0.610 69.713 68.868 0.391 0.000 0.946 8 T HN 0.266 nan 8.240 nan 0.000 0.453 9 V N 5.556 125.599 119.914 0.215 0.000 2.405 9 V HA 0.191 4.310 4.120 -0.000 0.000 0.264 9 V C 1.245 177.449 176.094 0.184 0.000 1.048 9 V CA -0.022 62.381 62.300 0.172 0.000 0.966 9 V CB 0.019 31.921 31.823 0.132 0.000 1.015 9 V HN 0.873 nan 8.190 nan 0.000 0.477 10 I N 5.018 125.680 120.570 0.152 0.000 2.339 10 I HA 0.090 4.260 4.170 -0.000 0.000 0.245 10 I C 0.536 176.801 176.117 0.247 0.000 1.096 10 I CA 1.295 62.683 61.300 0.147 0.000 1.408 10 I CB 0.115 38.135 38.000 0.034 0.000 1.092 10 I HN 0.687 nan 8.210 nan 0.000 0.423 11 F N -1.945 118.023 119.950 0.030 0.000 2.654 11 F HA 0.531 5.058 4.527 -0.000 0.000 0.308 11 F C -0.015 175.816 175.800 0.051 0.000 1.108 11 F CA -1.310 56.711 58.000 0.036 0.000 0.957 11 F CB 0.996 40.007 39.000 0.019 0.000 1.309 11 F HN -0.348 nan 8.300 nan 0.000 0.446 12 K N 0.600 121.108 120.400 0.180 0.000 2.189 12 K HA 0.253 4.573 4.320 -0.000 0.000 0.218 12 K C -0.141 176.560 176.600 0.169 0.000 1.031 12 K CA -0.122 56.212 56.287 0.079 0.000 0.962 12 K CB -0.150 32.386 32.500 0.060 0.000 1.005 12 K HN 0.549 nan 8.250 nan 0.000 0.459 13 N N 0.906 119.708 118.700 0.171 0.000 2.498 13 N HA 0.279 5.019 4.740 -0.000 0.000 0.287 13 N C -1.107 174.542 175.510 0.231 0.000 1.097 13 N CA -0.051 53.110 53.050 0.186 0.000 0.973 13 N CB 1.729 40.266 38.487 0.084 0.000 1.153 13 N HN 0.253 nan 8.380 nan 0.000 0.472 14 A N 0.456 123.411 122.820 0.224 0.000 2.330 14 A HA 0.453 4.773 4.320 -0.000 0.000 0.327 14 A C 0.635 178.234 177.584 0.026 0.000 1.155 14 A CA -0.588 51.478 52.037 0.048 0.000 0.803 14 A CB 0.588 19.539 19.000 -0.083 0.000 1.208 14 A HN 0.665 nan 8.150 nan 0.000 0.477 15 S N 1.062 116.652 115.700 -0.183 0.000 2.540 15 S HA 0.558 5.028 4.470 -0.000 0.000 0.222 15 S C 0.779 174.921 174.600 -0.764 0.000 1.008 15 S CA 0.378 58.423 58.200 -0.257 0.000 0.939 15 S CB 0.149 63.276 63.200 -0.122 0.000 0.865 15 S HN 1.876 nan 8.310 nan 0.000 0.499 16 G N 0.634 108.755 108.800 -1.132 0.000 2.427 16 G HA2 0.476 4.436 3.960 -0.000 0.000 0.306 16 G HA3 0.476 4.436 3.960 -0.000 0.000 0.306 16 G C -1.545 172.900 174.900 -0.757 0.000 1.280 16 G CA -1.132 43.213 45.100 -1.258 0.000 0.837 16 G HN 0.231 nan 8.290 nan 0.000 0.482 17 L N 1.996 123.024 121.223 -0.325 0.000 2.483 17 L HA 0.262 4.602 4.340 -0.000 0.000 0.276 17 L C -1.515 175.283 176.870 -0.119 0.000 1.213 17 L CA -1.103 53.664 54.840 -0.121 0.000 0.843 17 L CB 0.358 42.431 42.059 0.023 0.000 1.107 17 L HN 0.297 nan 8.230 nan 0.000 0.487 18 P HA 0.062 nan 4.420 nan 0.000 0.269 18 P C -1.352 176.045 177.300 0.161 0.000 1.215 18 P CA -0.526 62.574 63.100 0.001 0.000 0.780 18 P CB 0.152 31.837 31.700 -0.026 0.000 0.898 19 N N 0.375 119.174 118.700 0.165 0.000 2.513 19 N HA 0.347 5.087 4.740 -0.000 0.000 0.268 19 N C 1.167 176.832 175.510 0.258 0.000 1.180 19 N CA 0.143 53.291 53.050 0.164 0.000 0.948 19 N CB -0.351 38.198 38.487 0.103 0.000 1.083 19 N HN 0.798 nan 8.380 nan 0.000 0.455 20 G N -0.689 108.193 108.800 0.136 0.000 2.159 20 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 20 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 20 G C -0.839 173.933 174.900 -0.213 0.000 0.977 20 G CA 0.239 45.334 45.100 -0.009 0.000 0.652 20 G HN 0.616 nan 8.290 nan 0.000 0.531 21 Y N 0.018 120.325 120.300 0.011 0.000 2.499 21 Y HA 0.693 5.243 4.550 -0.000 0.000 0.347 21 Y C -0.035 175.870 175.900 0.009 0.000 0.987 21 Y CA -1.103 56.998 58.100 0.001 0.000 1.044 21 Y CB 2.067 40.558 38.460 0.052 0.000 1.245 21 Y HN 0.101 nan 8.280 nan 0.000 0.461 22 D N 0.508 120.976 120.400 0.114 0.000 2.450 22 D HA 0.210 4.850 4.640 -0.000 0.000 0.238 22 D C -1.382 175.035 176.300 0.195 0.000 1.020 22 D CA -0.681 53.416 54.000 0.162 0.000 1.010 22 D CB 1.520 42.452 40.800 0.221 0.000 1.342 22 D HN 0.500 nan 8.370 nan 0.000 0.530 23 N N 1.762 120.632 118.700 0.284 0.000 2.469 23 N HA 0.181 4.921 4.740 -0.000 0.000 0.253 23 N C -0.766 175.050 175.510 0.510 0.000 0.970 23 N CA -0.432 52.801 53.050 0.304 0.000 0.940 23 N CB 0.339 38.950 38.487 0.206 0.000 1.128 23 N HN 0.324 nan 8.380 nan 0.000 0.503 24 W N 2.678 124.064 121.300 0.144 0.000 3.194 24 W HA 0.481 5.141 4.660 -0.000 0.000 0.408 24 W C 1.144 177.803 176.519 0.234 0.000 1.072 24 W CA -0.880 56.562 57.345 0.161 0.000 1.953 24 W CB -0.198 29.352 29.460 0.150 0.000 1.091 24 W HN 0.506 nan 8.180 nan 0.000 0.699 25 G N 0.319 109.352 108.800 0.389 0.000 2.494 25 G HA2 0.446 4.406 3.960 -0.000 0.000 0.270 25 G HA3 0.446 4.406 3.960 -0.000 0.000 0.270 25 G C -1.276 173.872 174.900 0.414 0.000 1.423 25 G CA -0.427 44.865 45.100 0.320 0.000 1.055 25 G HN 0.205 nan 8.290 nan 0.000 0.536 26 W N -4.576 116.771 121.300 0.078 0.000 3.213 26 W HA 0.531 5.191 4.660 -0.000 0.000 0.318 26 W C 0.410 176.953 176.519 0.041 0.000 1.248 26 W CA -0.925 56.450 57.345 0.051 0.000 1.187 26 W CB 0.827 30.314 29.460 0.044 0.000 1.403 26 W HN 1.634 nan 8.180 nan 0.000 0.556 27 G N 0.187 109.054 108.800 0.113 0.000 2.147 27 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 27 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 27 G C -0.349 174.505 174.900 -0.076 0.000 1.005 27 G CA 0.227 45.350 45.100 0.039 0.000 0.713 27 G HN 0.983 nan 8.290 nan 0.000 0.515 28 C N -0.951 118.297 119.300 -0.087 0.000 2.994 28 C HA 0.865 5.325 4.460 -0.000 0.000 0.304 28 C C 0.339 175.280 174.990 -0.082 0.000 1.273 28 C CA -0.439 58.509 59.018 -0.116 0.000 1.537 28 C CB 1.946 29.587 27.740 -0.165 0.000 2.001 28 C HN 0.458 nan 8.230 nan 0.000 0.471 29 T N 1.878 116.369 114.554 -0.106 0.000 2.856 29 T HA 0.742 5.092 4.350 -0.000 0.000 0.283 29 T C -1.229 173.379 174.700 -0.152 0.000 1.008 29 T CA -0.249 61.792 62.100 -0.098 0.000 0.997 29 T CB 1.039 69.852 68.868 -0.092 0.000 0.992 29 T HN 0.345 nan 8.240 nan 0.000 0.454 30 L N 3.128 124.266 121.223 -0.143 0.000 2.385 30 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 30 L C -0.018 176.688 176.870 -0.273 0.000 0.990 30 L CA -0.152 54.534 54.840 -0.257 0.000 0.821 30 L CB 1.998 43.942 42.059 -0.191 0.000 1.279 30 L HN 0.847 nan 8.230 nan 0.000 0.412 31 S N 1.481 116.909 115.700 -0.453 0.000 2.732 31 S HA 0.814 5.284 4.470 -0.000 0.000 0.293 31 S C -1.487 172.715 174.600 -0.663 0.000 1.159 31 S CA -0.708 57.293 58.200 -0.331 0.000 0.847 31 S CB 1.732 64.854 63.200 -0.130 0.000 1.169 31 S HN 0.273 nan 8.310 nan 0.000 0.501 32 Y N -0.160 120.158 120.300 0.030 0.000 2.315 32 Y HA 0.646 5.196 4.550 0.000 0.000 0.324 32 Y C -1.281 174.736 175.900 0.195 0.000 1.062 32 Y CA -0.626 57.514 58.100 0.068 0.000 1.159 32 Y CB 1.486 39.957 38.460 0.018 0.000 1.145 32 Y HN 0.828 nan 8.280 nan 0.000 0.442 33 Y N 0.603 120.991 120.300 0.146 0.000 2.534 33 Y HA 0.594 5.144 4.550 -0.000 0.000 0.345 33 Y C 0.636 176.640 175.900 0.174 0.000 1.031 33 Y CA -0.646 57.541 58.100 0.145 0.000 1.022 33 Y CB 2.445 40.978 38.460 0.122 0.000 1.292 33 Y HN 0.676 nan 8.280 nan 0.000 0.459 34 G N 2.106 110.709 108.800 -0.328 0.000 2.153 34 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.252 34 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.252 34 G C 1.082 175.978 174.900 -0.008 0.000 0.994 34 G CA 1.015 46.006 45.100 -0.182 0.000 0.698 34 G HN 2.138 nan 8.290 nan 0.000 0.521 35 G N -1.699 107.122 108.800 0.033 0.000 2.168 35 G HA2 0.144 4.104 3.960 -0.000 0.000 0.263 35 G HA3 0.144 4.104 3.960 -0.000 0.000 0.263 35 G C 0.761 175.783 174.900 0.203 0.000 0.977 35 G CA 1.345 46.509 45.100 0.106 0.000 0.659 35 G HN 2.346 nan 8.290 nan 0.000 0.533 36 A N 0.007 122.975 122.820 0.247 0.000 2.327 36 A HA 0.772 5.092 4.320 -0.000 0.000 0.283 36 A C 0.513 178.226 177.584 0.216 0.000 1.127 36 A CA 0.223 52.451 52.037 0.318 0.000 0.810 36 A CB 0.650 19.948 19.000 0.497 0.000 1.066 36 A HN 1.079 nan 8.150 nan 0.000 0.492 37 M N 3.460 123.156 119.600 0.159 0.000 2.194 37 M HA 0.361 4.841 4.480 -0.000 0.000 0.347 37 M C -1.412 174.729 176.300 -0.265 0.000 1.439 37 M CA 0.242 55.430 55.300 -0.188 0.000 1.131 37 M CB -0.412 32.094 32.600 -0.157 0.000 1.733 37 M HN 0.547 nan 8.290 nan 0.000 0.467 38 I N 7.236 127.516 120.570 -0.482 0.000 2.328 38 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 38 I C -0.546 175.256 176.117 -0.524 0.000 1.012 38 I CA -0.408 60.558 61.300 -0.557 0.000 1.195 38 I CB 1.016 38.692 38.000 -0.541 0.000 1.350 38 I HN 0.631 nan 8.210 nan 0.000 0.464 39 I N 5.883 126.166 120.570 -0.477 0.000 2.315 39 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 39 I C 0.114 176.014 176.117 -0.361 0.000 1.006 39 I CA -0.223 60.863 61.300 -0.357 0.000 1.265 39 I CB 0.870 38.706 38.000 -0.274 0.000 1.387 39 I HN 0.630 nan 8.210 nan 0.000 0.475 40 N N 8.219 126.748 118.700 -0.285 0.000 2.626 40 N HA 0.367 5.107 4.740 -0.000 0.000 0.242 40 N C -2.671 172.733 175.510 -0.177 0.000 1.005 40 N CA -1.606 51.301 53.050 -0.238 0.000 0.905 40 N CB 1.330 39.689 38.487 -0.214 0.000 1.128 40 N HN 0.235 nan 8.380 nan 0.000 0.512 41 P HA 0.001 nan 4.420 nan 0.000 0.271 41 P C -0.836 176.397 177.300 -0.112 0.000 1.216 41 P CA 0.017 63.029 63.100 -0.146 0.000 0.771 41 P CB 0.637 32.247 31.700 -0.151 0.000 0.864 42 Q N 1.851 121.601 119.800 -0.082 0.000 2.297 42 Q HA 0.007 4.347 4.340 -0.000 0.000 0.267 42 Q C 0.257 176.219 176.000 -0.063 0.000 1.006 42 Q CA 0.080 55.850 55.803 -0.055 0.000 0.896 42 Q CB 0.440 29.167 28.738 -0.018 0.000 1.186 42 Q HN 0.453 nan 8.270 nan 0.000 0.392 43 E N 1.124 121.282 120.200 -0.070 0.000 2.585 43 E HA -0.030 4.320 4.350 -0.000 0.000 0.252 43 E C 0.705 177.265 176.600 -0.066 0.000 0.981 43 E CA 1.021 57.369 56.400 -0.086 0.000 0.943 43 E CB -0.006 29.655 29.700 -0.065 0.000 0.923 43 E HN 0.857 nan 8.360 nan 0.000 0.486 44 G N 4.736 113.468 108.800 -0.113 0.000 2.234 44 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 44 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 44 G C 0.927 175.861 174.900 0.056 0.000 0.997 44 G CA 0.306 45.379 45.100 -0.045 0.000 0.623 44 G HN 0.535 nan 8.290 nan 0.000 0.514 45 K N -0.054 120.381 120.400 0.059 0.000 2.400 45 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 45 K C 0.702 177.564 176.600 0.436 0.000 1.033 45 K CA 0.156 56.585 56.287 0.237 0.000 1.021 45 K CB -0.014 32.605 32.500 0.198 0.000 0.808 45 K HN 0.689 nan 8.250 nan 0.000 0.505 46 Y N 0.556 120.933 120.300 0.127 0.000 3.001 46 Y HA -0.227 4.323 4.550 -0.000 0.000 0.207 46 Y C 1.007 176.937 175.900 0.050 0.000 1.231 46 Y CA 0.479 58.649 58.100 0.118 0.000 1.024 46 Y CB -2.398 36.170 38.460 0.180 0.000 1.267 46 Y HN 0.103 nan 8.280 nan 0.000 0.501 47 G N 0.197 108.965 108.800 -0.054 0.000 2.474 47 G HA2 0.469 4.429 3.960 -0.000 0.000 0.233 47 G HA3 0.469 4.429 3.960 -0.000 0.000 0.233 47 G C -0.026 174.510 174.900 -0.607 0.000 1.278 47 G CA 0.171 45.020 45.100 -0.419 0.000 0.861 47 G HN 1.020 nan 8.290 nan 0.000 0.567 48 A N 0.917 123.101 122.820 -1.061 0.000 2.515 48 A HA 0.653 4.973 4.320 -0.000 0.000 0.298 48 A C -0.766 176.513 177.584 -0.509 0.000 1.059 48 A CA -0.516 51.049 52.037 -0.786 0.000 0.698 48 A CB 1.950 20.303 19.000 -1.079 0.000 1.289 48 A HN 1.010 nan 8.150 nan 0.000 0.404 49 V N 1.322 121.116 119.914 -0.199 0.000 2.439 49 V HA 0.580 4.700 4.120 -0.000 0.000 0.282 49 V C 0.493 176.617 176.094 0.050 0.000 1.039 49 V CA -0.117 62.164 62.300 -0.031 0.000 0.913 49 V CB 1.613 33.460 31.823 0.041 0.000 0.983 49 V HN 0.874 nan 8.190 nan 0.000 0.460 50 S N 6.068 121.842 115.700 0.124 0.000 2.622 50 S HA 0.521 4.991 4.470 -0.000 0.000 0.283 50 S C -0.551 174.170 174.600 0.203 0.000 1.197 50 S CA -0.611 57.698 58.200 0.182 0.000 1.146 50 S CB 0.042 63.411 63.200 0.281 0.000 1.007 50 S HN 0.578 nan 8.310 nan 0.000 0.478 51 L N 4.700 126.052 121.223 0.214 0.000 2.407 51 L HA 0.384 4.724 4.340 -0.000 0.000 0.282 51 L C 0.125 177.188 176.870 0.320 0.000 1.110 51 L CA -0.394 54.610 54.840 0.273 0.000 0.863 51 L CB 0.150 42.365 42.059 0.261 0.000 1.207 51 L HN 0.435 nan 8.230 nan 0.000 0.454 52 K N 4.626 125.119 120.400 0.155 0.000 2.307 52 K HA 0.381 4.701 4.320 -0.000 0.000 0.263 52 K C -0.370 176.017 176.600 -0.354 0.000 0.973 52 K CA -0.501 55.665 56.287 -0.203 0.000 0.846 52 K CB 1.028 33.079 32.500 -0.748 0.000 1.100 52 K HN 0.321 nan 8.250 nan 0.000 0.438 53 R N 3.220 123.436 120.500 -0.474 0.000 2.537 53 R HA 0.067 4.407 4.340 -0.000 0.000 0.280 53 R C 0.478 176.451 176.300 -0.544 0.000 1.058 53 R CA 0.327 55.959 56.100 -0.780 0.000 1.057 53 R CB 0.339 30.250 30.300 -0.648 0.000 0.973 53 R HN 0.831 nan 8.270 nan 0.000 0.438 54 N N -0.008 118.407 118.700 -0.475 0.000 2.223 54 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 54 N C -0.059 175.315 175.510 -0.226 0.000 1.016 54 N CA 1.101 53.988 53.050 -0.271 0.000 0.863 54 N CB 0.197 38.577 38.487 -0.179 0.000 0.983 54 N HN 0.569 nan 8.380 nan 0.000 0.429 55 S N -1.359 114.182 115.700 -0.266 0.000 2.547 55 S HA 0.676 5.146 4.470 -0.000 0.000 0.270 55 S C -0.232 174.204 174.600 -0.272 0.000 1.150 55 S CA -0.382 57.689 58.200 -0.215 0.000 0.850 55 S CB 2.084 65.194 63.200 -0.151 0.000 1.118 55 S HN 0.413 nan 8.310 nan 0.000 0.461 56 G N 0.974 109.627 108.800 -0.244 0.000 2.757 56 G HA2 0.301 4.261 3.960 -0.000 0.000 0.638 56 G HA3 0.301 4.261 3.960 -0.000 0.000 0.638 56 G C -0.472 174.197 174.900 -0.385 0.000 1.344 56 G CA -0.325 44.602 45.100 -0.290 0.000 0.855 56 G HN 1.718 nan 8.290 nan 0.000 0.537 57 S N -1.077 114.344 115.700 -0.464 0.000 2.570 57 S HA 0.796 5.266 4.470 -0.000 0.000 0.270 57 S C -1.101 173.066 174.600 -0.722 0.000 1.149 57 S CA -0.613 57.260 58.200 -0.545 0.000 0.837 57 S CB 1.527 64.541 63.200 -0.310 0.000 1.124 57 S HN 0.756 nan 8.310 nan 0.000 0.465 58 F N 1.179 120.711 119.950 -0.697 0.000 2.509 58 F HA 0.737 5.264 4.527 -0.000 0.000 0.334 58 F C 0.534 175.887 175.800 -0.746 0.000 1.060 58 F CA -0.915 56.559 58.000 -0.878 0.000 0.997 58 F CB 1.063 39.059 39.000 -1.672 0.000 1.271 58 F HN 0.283 nan 8.300 nan 0.000 0.488 59 R N -0.354 120.076 120.500 -0.117 0.000 2.574 59 R HA 0.527 4.867 4.340 -0.000 0.000 0.288 59 R C 0.282 176.767 176.300 0.307 0.000 1.004 59 R CA -0.056 56.092 56.100 0.081 0.000 0.895 59 R CB 1.771 32.090 30.300 0.032 0.000 1.191 59 R HN 0.878 nan 8.270 nan 0.000 0.444 60 G N 1.977 111.025 108.800 0.414 0.000 2.602 60 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.317 60 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.317 60 G C 0.572 175.750 174.900 0.463 0.000 1.327 60 G CA 0.231 45.542 45.100 0.350 0.000 0.971 60 G HN 1.348 nan 8.290 nan 0.000 0.540 61 G N -2.442 106.492 108.800 0.223 0.000 2.584 61 G HA2 0.386 4.346 3.960 -0.000 0.000 0.229 61 G HA3 0.386 4.346 3.960 -0.000 0.000 0.229 61 G C 0.193 175.130 174.900 0.061 0.000 1.320 61 G CA 1.225 46.361 45.100 0.060 0.000 0.891 61 G HN 2.796 nan 8.290 nan 0.000 0.573 62 S N -1.180 114.475 115.700 -0.076 0.000 2.599 62 S HA 0.815 5.285 4.470 -0.000 0.000 0.287 62 S C -0.680 173.960 174.600 0.067 0.000 1.105 62 S CA -0.890 57.331 58.200 0.035 0.000 0.899 62 S CB 2.329 65.575 63.200 0.076 0.000 1.100 62 S HN 1.056 nan 8.310 nan 0.000 0.482 63 L N 2.025 123.311 121.223 0.105 0.000 2.319 63 L HA 0.605 4.945 4.340 -0.000 0.000 0.281 63 L C 0.093 177.007 176.870 0.073 0.000 1.005 63 L CA -0.617 54.336 54.840 0.188 0.000 0.828 63 L CB 1.537 43.755 42.059 0.265 0.000 1.227 63 L HN 0.646 nan 8.230 nan 0.000 0.415 64 R N 4.727 125.222 120.500 -0.009 0.000 2.532 64 R HA 0.730 5.070 4.340 -0.000 0.000 0.295 64 R C -1.652 174.704 176.300 0.093 0.000 0.968 64 R CA -0.318 55.641 56.100 -0.235 0.000 0.916 64 R CB 1.709 31.634 30.300 -0.625 0.000 1.124 64 R HN 0.525 nan 8.270 nan 0.000 0.463 65 F N -0.302 119.635 119.950 -0.021 0.000 2.746 65 F HA 0.342 4.869 4.527 -0.000 0.000 0.311 65 F C -1.770 174.072 175.800 0.069 0.000 1.135 65 F CA -1.327 56.678 58.000 0.008 0.000 0.954 65 F CB 0.828 39.880 39.000 0.087 0.000 1.276 65 F HN 0.264 nan 8.300 nan 0.000 0.440 66 D N 3.151 123.653 120.400 0.169 0.000 2.210 66 D HA 0.536 5.176 4.640 -0.000 0.000 0.249 66 D C -0.804 175.813 176.300 0.528 0.000 1.078 66 D CA 0.041 54.157 54.000 0.192 0.000 0.875 66 D CB 2.010 42.789 40.800 -0.036 0.000 1.175 66 D HN 0.843 nan 8.370 nan 0.000 0.440 67 M N 1.716 121.692 119.600 0.627 0.000 2.378 67 M HA 0.285 4.765 4.480 -0.000 0.000 0.289 67 M C -1.738 174.769 176.300 0.346 0.000 1.136 67 M CA -0.764 54.901 55.300 0.609 0.000 0.917 67 M CB 2.229 35.228 32.600 0.665 0.000 1.669 67 M HN 0.251 nan 8.290 nan 0.000 0.461 68 K N 3.077 123.496 120.400 0.032 0.000 2.259 68 K HA 0.738 5.058 4.320 -0.000 0.000 0.252 68 K C -1.657 175.050 176.600 0.178 0.000 0.936 68 K CA -0.727 55.460 56.287 -0.166 0.000 0.810 68 K CB 1.553 33.588 32.500 -0.775 0.000 1.143 68 K HN 0.747 nan 8.250 nan 0.000 0.427 69 N N 1.716 120.504 118.700 0.148 0.000 2.493 69 N HA 0.047 4.787 4.740 -0.000 0.000 0.279 69 N C -0.726 174.881 175.510 0.161 0.000 1.082 69 N CA -0.734 52.463 53.050 0.245 0.000 0.963 69 N CB 1.559 40.150 38.487 0.173 0.000 1.627 69 N HN 0.817 nan 8.380 nan 0.000 0.499 70 E N 0.420 120.747 120.200 0.212 0.000 2.511 70 E HA 0.127 4.477 4.350 -0.000 0.000 0.196 70 E C 0.666 177.306 176.600 0.068 0.000 1.066 70 E CA 0.353 56.827 56.400 0.123 0.000 0.871 70 E CB 0.250 30.039 29.700 0.149 0.000 0.863 70 E HN 0.692 nan 8.360 nan 0.000 0.520 71 G N 0.327 109.165 108.800 0.062 0.000 2.766 71 G HA2 0.366 4.326 3.960 -0.000 0.000 0.288 71 G HA3 0.366 4.326 3.960 -0.000 0.000 0.288 71 G C -1.259 173.662 174.900 0.036 0.000 1.408 71 G CA -0.888 44.231 45.100 0.032 0.000 0.852 71 G HN -0.137 nan 8.290 nan 0.000 0.487 72 K N -0.529 119.886 120.400 0.025 0.000 2.350 72 K HA 0.464 4.784 4.320 -0.000 0.000 0.279 72 K C -0.657 175.958 176.600 0.025 0.000 1.027 72 K CA -0.025 56.277 56.287 0.025 0.000 0.969 72 K CB 1.263 33.777 32.500 0.023 0.000 0.954 72 K HN 0.145 nan 8.250 nan 0.000 0.474 73 V N 4.297 124.224 119.914 0.023 0.000 2.483 73 V HA 0.216 4.336 4.120 -0.000 0.000 0.297 73 V C -0.310 175.787 176.094 0.005 0.000 1.027 73 V CA -0.886 61.430 62.300 0.028 0.000 0.855 73 V CB 1.544 33.404 31.823 0.061 0.000 0.995 73 V HN 0.656 nan 8.190 nan 0.000 0.424 74 K N 4.802 125.200 120.400 -0.002 0.000 2.205 74 K HA 0.523 4.843 4.320 -0.000 0.000 0.279 74 K C -0.945 175.602 176.600 -0.088 0.000 1.027 74 K CA -0.560 55.703 56.287 -0.039 0.000 0.932 74 K CB 0.773 33.255 32.500 -0.029 0.000 1.032 74 K HN 0.474 nan 8.250 nan 0.000 0.466 75 I N 6.099 126.586 120.570 -0.138 0.000 2.354 75 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 75 I C -0.438 175.535 176.117 -0.241 0.000 0.989 75 I CA -0.756 60.385 61.300 -0.265 0.000 1.188 75 I CB 0.838 38.713 38.000 -0.209 0.000 1.342 75 I HN 0.502 nan 8.210 nan 0.000 0.457 76 L N 6.489 127.542 121.223 -0.284 0.000 2.303 76 L HA 0.825 5.165 4.340 -0.000 0.000 0.256 76 L C -0.178 176.537 176.870 -0.259 0.000 1.034 76 L CA -0.940 53.762 54.840 -0.230 0.000 0.832 76 L CB 1.941 43.905 42.059 -0.159 0.000 1.403 76 L HN 0.449 nan 8.230 nan 0.000 0.419 77 V N -2.808 116.952 119.914 -0.256 0.000 3.040 77 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 77 V C -1.154 174.840 176.094 -0.168 0.000 1.115 77 V CA -0.541 61.609 62.300 -0.250 0.000 0.998 77 V CB 2.108 33.528 31.823 -0.671 0.000 1.042 77 V HN 0.806 nan 8.190 nan 0.000 0.433 78 E N 1.768 122.022 120.200 0.089 0.000 2.331 78 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 78 E C -1.509 175.307 176.600 0.360 0.000 0.895 78 E CA -0.805 55.698 56.400 0.172 0.000 0.753 78 E CB 2.411 32.201 29.700 0.150 0.000 1.216 78 E HN 0.750 nan 8.360 nan 0.000 0.434 79 N N 1.452 120.406 118.700 0.422 0.000 2.426 79 N HA 0.050 4.790 4.740 -0.000 0.000 0.257 79 N C 0.406 176.038 175.510 0.203 0.000 1.002 79 N CA 0.007 53.237 53.050 0.301 0.000 0.942 79 N CB 1.348 40.007 38.487 0.287 0.000 1.112 79 N HN 0.540 nan 8.380 nan 0.000 0.499 80 S N 2.698 118.487 115.700 0.148 0.000 2.470 80 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 80 S C 1.183 175.863 174.600 0.134 0.000 1.006 80 S CA 0.274 58.568 58.200 0.157 0.000 0.934 80 S CB 0.182 63.485 63.200 0.172 0.000 0.778 80 S HN 0.445 nan 8.310 nan 0.000 0.517 81 E N 2.571 122.829 120.200 0.097 0.000 2.047 81 E HA 0.116 4.466 4.350 -0.000 0.000 0.191 81 E C 2.117 178.762 176.600 0.075 0.000 0.987 81 E CA 1.365 57.809 56.400 0.074 0.000 0.799 81 E CB -0.769 28.957 29.700 0.043 0.000 0.752 81 E HN 0.667 nan 8.360 nan 0.000 0.449 82 A N 1.122 123.994 122.820 0.086 0.000 2.235 82 A HA -0.085 4.235 4.320 -0.000 0.000 0.208 82 A C 0.422 178.069 177.584 0.104 0.000 1.172 82 A CA 0.791 52.881 52.037 0.088 0.000 0.786 82 A CB -0.410 18.648 19.000 0.096 0.000 0.804 82 A HN 0.187 nan 8.150 nan 0.000 0.479 83 D N -0.485 119.981 120.400 0.111 0.000 2.706 83 D HA -0.194 4.446 4.640 -0.000 0.000 0.230 83 D C -0.117 176.257 176.300 0.123 0.000 1.184 83 D CA 1.352 55.419 54.000 0.111 0.000 0.628 83 D CB -1.018 39.828 40.800 0.076 0.000 1.019 83 D HN 0.653 nan 8.370 nan 0.000 0.415 84 E N 0.512 120.819 120.200 0.178 0.000 2.145 84 E HA 0.460 4.810 4.350 -0.000 0.000 0.270 84 E C -0.543 176.165 176.600 0.181 0.000 0.906 84 E CA -0.734 55.802 56.400 0.226 0.000 0.761 84 E CB 0.839 30.759 29.700 0.368 0.000 1.116 84 E HN 0.173 nan 8.360 nan 0.000 0.408 85 K N 2.875 123.312 120.400 0.063 0.000 2.123 85 K HA 0.587 4.907 4.320 -0.000 0.000 0.248 85 K C -1.266 175.222 176.600 -0.187 0.000 0.969 85 K CA -0.849 55.399 56.287 -0.065 0.000 0.882 85 K CB 1.085 33.571 32.500 -0.024 0.000 1.080 85 K HN 0.452 nan 8.250 nan 0.000 0.441 86 F N 1.316 120.945 119.950 -0.534 0.000 2.630 86 F HA 0.146 4.673 4.527 0.000 0.000 0.325 86 F C -0.933 174.637 175.800 -0.382 0.000 1.184 86 F CA -0.658 56.988 58.000 -0.590 0.000 1.011 86 F CB 1.508 39.743 39.000 -1.274 0.000 1.268 86 F HN 0.514 nan 8.300 nan 0.000 0.480 87 E N 4.339 124.099 120.200 -0.735 0.000 2.316 87 E HA 0.368 4.718 4.350 -0.000 0.000 0.275 87 E C -0.665 175.652 176.600 -0.471 0.000 1.029 87 E CA -0.243 55.869 56.400 -0.480 0.000 0.871 87 E CB 1.428 30.905 29.700 -0.372 0.000 1.022 87 E HN 0.612 nan 8.360 nan 0.000 0.418 88 V N 3.265 123.055 119.914 -0.206 0.000 3.085 88 V HA 0.172 4.292 4.120 -0.000 0.000 0.245 88 V C 0.272 176.327 176.094 -0.064 0.000 1.114 88 V CA 0.830 63.090 62.300 -0.067 0.000 1.108 88 V CB 0.072 31.870 31.823 -0.043 0.000 0.798 88 V HN 0.852 nan 8.190 nan 0.000 0.471 89 E N -1.884 118.262 120.200 -0.090 0.000 2.381 89 E HA 0.329 4.678 4.350 -0.000 0.000 0.281 89 E C -1.212 175.345 176.600 -0.072 0.000 1.151 89 E CA -0.275 56.087 56.400 -0.064 0.000 0.904 89 E CB 1.279 30.960 29.700 -0.031 0.000 1.234 89 E HN 0.049 nan 8.360 nan 0.000 0.427 90 T N 2.180 116.699 114.554 -0.059 0.000 2.885 90 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 90 T C -0.565 174.104 174.700 -0.052 0.000 1.019 90 T CA -0.471 61.600 62.100 -0.048 0.000 1.010 90 T CB 0.550 69.398 68.868 -0.034 0.000 1.022 90 T HN 0.360 nan 8.240 nan 0.000 0.466 91 I N 1.526 122.066 120.570 -0.050 0.000 2.533 91 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 91 I C 0.212 176.327 176.117 -0.002 0.000 1.056 91 I CA -0.712 60.546 61.300 -0.070 0.000 1.057 91 I CB 2.253 40.121 38.000 -0.220 0.000 1.240 91 I HN 0.508 nan 8.210 nan 0.000 0.423 92 S N 6.296 122.014 115.700 0.029 0.000 2.585 92 S HA 0.246 4.716 4.470 -0.000 0.000 0.273 92 S C -2.308 172.330 174.600 0.063 0.000 1.339 92 S CA -0.821 57.406 58.200 0.045 0.000 1.028 92 S CB 0.394 63.624 63.200 0.050 0.000 0.906 92 S HN 0.330 nan 8.310 nan 0.000 0.528 93 P HA 0.042 nan 4.420 nan 0.000 0.263 93 P C -0.868 176.463 177.300 0.052 0.000 1.175 93 P CA 0.288 63.419 63.100 0.052 0.000 0.761 93 P CB 0.405 32.125 31.700 0.034 0.000 0.794 94 S N 1.521 117.249 115.700 0.046 0.000 2.575 94 S HA 0.244 4.714 4.470 -0.000 0.000 0.278 94 S C 0.307 174.867 174.600 -0.067 0.000 1.139 94 S CA -0.619 57.588 58.200 0.012 0.000 0.954 94 S CB 0.780 64.016 63.200 0.060 0.000 1.054 94 S HN 0.219 nan 8.310 nan 0.000 0.483 95 D N 2.070 122.411 120.400 -0.099 0.000 2.323 95 D HA 0.155 4.795 4.640 -0.000 0.000 0.209 95 D C 0.237 176.382 176.300 -0.258 0.000 0.973 95 D CA 0.950 54.844 54.000 -0.176 0.000 0.874 95 D CB 0.426 41.151 40.800 -0.126 0.000 0.930 95 D HN 0.599 nan 8.370 nan 0.000 0.521 96 E N -0.249 119.833 120.200 -0.197 0.000 2.299 96 E HA 0.193 4.543 4.350 -0.000 0.000 0.265 96 E C -0.654 175.840 176.600 -0.177 0.000 0.911 96 E CA -0.859 55.419 56.400 -0.202 0.000 0.789 96 E CB 1.179 30.821 29.700 -0.097 0.000 1.246 96 E HN -0.020 nan 8.360 nan 0.000 0.427 97 Y N 0.351 120.596 120.300 -0.091 0.000 2.526 97 Y HA 0.102 4.652 4.550 0.000 0.000 0.330 97 Y C 0.401 176.241 175.900 -0.100 0.000 1.156 97 Y CA 0.147 58.214 58.100 -0.055 0.000 1.419 97 Y CB 0.467 38.899 38.460 -0.048 0.000 1.250 97 Y HN 0.063 nan 8.280 nan 0.000 0.540 98 V N 3.256 123.184 119.914 0.024 0.000 2.680 98 V HA 0.356 4.476 4.120 -0.000 0.000 0.309 98 V C -0.017 175.793 176.094 -0.472 0.000 1.052 98 V CA -1.076 61.048 62.300 -0.294 0.000 0.908 98 V CB 2.179 33.695 31.823 -0.511 0.000 1.001 98 V HN 0.722 nan 8.190 nan 0.000 0.431 99 T N 3.895 118.148 114.554 -0.501 0.000 2.856 99 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 99 T C -1.084 173.165 174.700 -0.752 0.000 0.980 99 T CA 0.166 61.982 62.100 -0.474 0.000 1.091 99 T CB 0.277 68.969 68.868 -0.294 0.000 0.936 99 T HN 0.464 nan 8.240 nan 0.000 0.503 100 Y N 1.688 121.673 120.300 -0.525 0.000 2.442 100 Y HA 0.627 5.177 4.550 -0.000 0.000 0.344 100 Y C -0.076 175.450 175.900 -0.624 0.000 0.976 100 Y CA -1.206 56.545 58.100 -0.582 0.000 1.040 100 Y CB 1.408 39.401 38.460 -0.778 0.000 1.228 100 Y HN 0.434 nan 8.280 nan 0.000 0.451 101 I N 5.171 125.582 120.570 -0.265 0.000 2.500 101 I HA 0.466 4.636 4.170 -0.000 0.000 0.286 101 I C -1.328 174.708 176.117 -0.136 0.000 1.063 101 I CA -0.498 60.605 61.300 -0.328 0.000 1.062 101 I CB 1.461 39.187 38.000 -0.456 0.000 1.223 101 I HN 0.377 nan 8.210 nan 0.000 0.435 102 L N 4.702 125.885 121.223 -0.068 0.000 2.401 102 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 102 L C -0.631 176.262 176.870 0.040 0.000 0.991 102 L CA -0.869 53.980 54.840 0.015 0.000 0.818 102 L CB 2.185 44.283 42.059 0.064 0.000 1.321 102 L HN 0.450 nan 8.230 nan 0.000 0.413 103 D N 1.359 121.791 120.400 0.054 0.000 2.313 103 D HA 0.293 4.933 4.640 -0.000 0.000 0.247 103 D C -0.630 175.725 176.300 0.093 0.000 1.094 103 D CA -0.098 53.947 54.000 0.074 0.000 0.925 103 D CB 2.853 43.696 40.800 0.073 0.000 1.188 103 D HN 0.077 nan 8.370 nan 0.000 0.430 104 V N 2.637 122.613 119.914 0.104 0.000 2.284 104 V HA 0.044 4.164 4.120 -0.000 0.000 0.274 104 V C 0.134 176.274 176.094 0.077 0.000 1.023 104 V CA -0.577 61.772 62.300 0.081 0.000 0.808 104 V CB 1.240 33.059 31.823 -0.005 0.000 1.035 104 V HN 0.384 nan 8.190 nan 0.000 0.445 105 D N 2.737 123.196 120.400 0.097 0.000 2.324 105 D HA 0.044 4.684 4.640 -0.000 0.000 0.235 105 D C 0.431 176.600 176.300 -0.218 0.000 1.095 105 D CA 0.140 54.164 54.000 0.040 0.000 0.871 105 D CB 0.099 41.001 40.800 0.171 0.000 0.906 105 D HN 0.385 nan 8.370 nan 0.000 0.522 106 F N 2.389 121.863 119.950 -0.794 0.000 2.572 106 F HA -0.021 4.506 4.527 0.000 0.000 0.370 106 F C 1.260 176.817 175.800 -0.404 0.000 1.103 106 F CA -0.534 56.792 58.000 -1.124 0.000 1.286 106 F CB 0.774 39.201 39.000 -0.955 0.000 1.105 106 F HN -0.090 nan 8.300 nan 0.000 0.583 107 D N 5.143 125.206 120.400 -0.561 0.000 2.350 107 D HA 0.066 4.706 4.640 -0.000 0.000 0.213 107 D C 0.242 176.233 176.300 -0.515 0.000 1.031 107 D CA 0.585 54.356 54.000 -0.382 0.000 0.861 107 D CB 0.626 41.308 40.800 -0.198 0.000 0.926 107 D HN 0.267 nan 8.370 nan 0.000 0.520 108 L N 1.045 121.663 121.223 -1.008 0.000 2.301 108 L HA 0.400 4.740 4.340 -0.000 0.000 0.264 108 L C -2.350 174.267 176.870 -0.423 0.000 1.016 108 L CA -2.312 52.121 54.840 -0.679 0.000 0.821 108 L CB 2.047 43.688 42.059 -0.697 0.000 1.346 108 L HN -0.323 nan 8.230 nan 0.000 0.429 109 P HA 0.038 nan 4.420 nan 0.000 0.269 109 P C -1.270 176.127 177.300 0.161 0.000 1.217 109 P CA 0.219 63.296 63.100 -0.038 0.000 0.783 109 P CB 0.203 31.843 31.700 -0.102 0.000 0.898 110 F N -0.678 119.334 119.950 0.104 0.000 2.539 110 F HA 0.438 4.965 4.527 0.000 0.000 0.318 110 F C 0.383 176.232 175.800 0.081 0.000 1.135 110 F CA -1.050 57.064 58.000 0.190 0.000 0.915 110 F CB 1.284 40.477 39.000 0.322 0.000 1.176 110 F HN 0.192 nan 8.300 nan 0.000 0.440 111 D N 1.692 122.162 120.400 0.117 0.000 2.369 111 D HA 0.351 4.991 4.640 -0.000 0.000 0.211 111 D C 0.038 176.367 176.300 0.049 0.000 1.077 111 D CA 0.198 54.159 54.000 -0.065 0.000 0.842 111 D CB 0.819 41.529 40.800 -0.150 0.000 0.947 111 D HN 0.641 nan 8.370 nan 0.000 0.509 112 A N 0.554 123.505 122.820 0.220 0.000 2.414 112 A HA 0.663 4.983 4.320 -0.000 0.000 0.306 112 A C -1.075 176.671 177.584 0.271 0.000 1.054 112 A CA -0.762 51.398 52.037 0.204 0.000 0.724 112 A CB 1.467 20.535 19.000 0.114 0.000 1.267 112 A HN 0.144 nan 8.150 nan 0.000 0.418 113 I N 2.360 123.058 120.570 0.213 0.000 2.418 113 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 113 I C -1.206 174.829 176.117 -0.136 0.000 1.008 113 I CA -0.561 60.757 61.300 0.030 0.000 1.104 113 I CB 2.006 40.055 38.000 0.081 0.000 1.264 113 I HN 0.508 nan 8.210 nan 0.000 0.438 114 D N 6.255 126.473 120.400 -0.303 0.000 2.248 114 D HA 0.510 5.150 4.640 -0.000 0.000 0.246 114 D C -0.943 175.017 176.300 -0.567 0.000 1.027 114 D CA -0.125 53.717 54.000 -0.263 0.000 0.853 114 D CB 1.978 42.720 40.800 -0.097 0.000 1.243 114 D HN 0.118 nan 8.370 nan 0.000 0.462 115 F N 0.902 120.778 119.950 -0.123 0.000 2.496 115 F HA 0.272 4.799 4.527 -0.000 0.000 0.341 115 F C 0.315 176.016 175.800 -0.166 0.000 1.134 115 F CA -0.815 57.092 58.000 -0.155 0.000 0.968 115 F CB 1.798 40.698 39.000 -0.166 0.000 1.205 115 F HN 0.045 nan 8.300 nan 0.000 0.436 116 Q N 2.151 121.947 119.800 -0.008 0.000 2.340 116 Q HA 0.247 4.587 4.340 -0.000 0.000 0.268 116 Q C -0.953 175.037 176.000 -0.016 0.000 1.031 116 Q CA -0.892 54.875 55.803 -0.060 0.000 0.804 116 Q CB 1.719 30.437 28.738 -0.033 0.000 1.286 116 Q HN 0.534 nan 8.270 nan 0.000 0.448 117 D N 3.446 123.817 120.400 -0.048 0.000 2.479 117 D HA 0.046 4.686 4.640 -0.000 0.000 0.253 117 D C 0.790 177.113 176.300 0.039 0.000 1.278 117 D CA 0.584 54.562 54.000 -0.036 0.000 1.145 117 D CB 0.229 40.970 40.800 -0.099 0.000 1.118 117 D HN 0.663 nan 8.370 nan 0.000 0.513 118 A N 4.984 127.847 122.820 0.071 0.000 1.892 118 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 118 A C -0.216 177.485 177.584 0.194 0.000 1.188 118 A CA 1.036 53.162 52.037 0.149 0.000 0.631 118 A CB -1.287 17.761 19.000 0.080 0.000 0.822 118 A HN 0.500 nan 8.150 nan 0.000 0.447 119 P HA 0.079 nan 4.420 nan 0.000 0.226 119 P C 1.090 178.197 177.300 -0.322 0.000 1.153 119 P CA 1.381 64.472 63.100 -0.016 0.000 0.777 119 P CB -0.254 31.426 31.700 -0.032 0.000 0.794 120 G N -0.315 108.158 108.800 -0.544 0.000 2.168 120 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 120 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 120 G C 0.969 175.588 174.900 -0.469 0.000 0.977 120 G CA 0.333 44.847 45.100 -0.978 0.000 0.659 120 G HN 0.288 nan 8.290 nan 0.000 0.533 121 N N 0.642 119.182 118.700 -0.268 0.000 2.467 121 N HA 0.228 4.968 4.740 -0.000 0.000 0.184 121 N C 1.872 177.310 175.510 -0.120 0.000 1.106 121 N CA 1.529 54.485 53.050 -0.157 0.000 0.892 121 N CB 0.003 38.431 38.487 -0.099 0.000 0.969 121 N HN 1.531 nan 8.380 nan 0.000 0.454 122 G N 0.873 109.593 108.800 -0.134 0.000 2.141 122 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 122 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 122 G C -0.575 174.266 174.900 -0.098 0.000 0.984 122 G CA -0.328 44.705 45.100 -0.111 0.000 0.660 122 G HN 0.209 nan 8.290 nan 0.000 0.525 123 D N 0.723 121.073 120.400 -0.083 0.000 2.458 123 D HA 0.356 4.996 4.640 -0.000 0.000 0.243 123 D C 1.285 177.528 176.300 -0.094 0.000 1.146 123 D CA 0.162 54.129 54.000 -0.055 0.000 0.877 123 D CB 0.538 41.325 40.800 -0.022 0.000 1.176 123 D HN 0.359 nan 8.370 nan 0.000 0.461 124 R N 1.497 121.921 120.500 -0.126 0.000 2.694 124 R HA 0.446 4.786 4.340 -0.000 0.000 0.268 124 R C -0.065 176.081 176.300 -0.257 0.000 1.061 124 R CA 0.130 56.027 56.100 -0.339 0.000 1.133 124 R CB 0.529 30.431 30.300 -0.663 0.000 1.020 124 R HN 0.388 nan 8.270 nan 0.000 0.475 125 I N 1.196 121.524 120.570 -0.403 0.000 2.533 125 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 125 I C -0.732 175.245 176.117 -0.233 0.000 1.056 125 I CA -0.596 60.630 61.300 -0.124 0.000 1.057 125 I CB 1.833 39.774 38.000 -0.098 0.000 1.240 125 I HN 0.320 nan 8.210 nan 0.000 0.423 126 W N 7.003 128.274 121.300 -0.047 0.000 2.532 126 W HA 0.658 5.318 4.660 -0.000 0.000 0.321 126 W C -0.811 175.796 176.519 0.147 0.000 1.037 126 W CA -0.571 56.795 57.345 0.035 0.000 1.220 126 W CB 2.026 31.488 29.460 0.004 0.000 1.361 126 W HN 0.199 nan 8.180 nan 0.000 0.468 127 I N 3.126 123.886 120.570 0.318 0.000 2.608 127 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 127 I C -0.339 175.978 176.117 0.334 0.000 1.049 127 I CA -1.001 60.445 61.300 0.243 0.000 1.063 127 I CB 2.452 40.387 38.000 -0.109 0.000 1.248 127 I HN 0.220 nan 8.210 nan 0.000 0.424 128 K N 3.378 123.865 120.400 0.145 0.000 2.536 128 K HA 0.444 4.764 4.320 -0.000 0.000 0.269 128 K C -0.937 175.512 176.600 -0.250 0.000 0.965 128 K CA -1.039 55.237 56.287 -0.018 0.000 0.860 128 K CB 1.696 34.136 32.500 -0.100 0.000 1.423 128 K HN 0.578 nan 8.250 nan 0.000 0.438 129 N N 1.142 119.614 118.700 -0.380 0.000 2.727 129 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 129 N C -1.158 174.214 175.510 -0.231 0.000 1.040 129 N CA 0.422 53.322 53.050 -0.249 0.000 0.712 129 N CB -0.997 37.418 38.487 -0.121 0.000 0.912 129 N HN 0.420 nan 8.380 nan 0.000 0.545 130 L N 0.197 121.125 121.223 -0.491 0.000 2.290 130 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 130 L C -0.354 176.487 176.870 -0.047 0.000 1.078 130 L CA -0.364 54.347 54.840 -0.215 0.000 0.815 130 L CB 1.527 43.361 42.059 -0.374 0.000 1.162 130 L HN 0.009 nan 8.230 nan 0.000 0.435 131 V N 4.976 124.960 119.914 0.117 0.000 2.808 131 V HA 0.366 4.486 4.120 -0.000 0.000 0.308 131 V C -0.752 175.491 176.094 0.249 0.000 1.099 131 V CA -0.771 61.655 62.300 0.209 0.000 0.920 131 V CB 1.681 33.708 31.823 0.340 0.000 1.014 131 V HN 0.811 nan 8.190 nan 0.000 0.425 132 H N 2.305 121.402 119.070 0.045 0.000 2.458 132 H HA 0.615 5.171 4.556 -0.000 0.000 0.330 132 H C -0.783 174.527 175.328 -0.030 0.000 1.111 132 H CA -0.082 55.922 56.048 -0.074 0.000 1.245 132 H CB 2.021 31.420 29.762 -0.606 0.000 1.456 132 H HN 0.678 nan 8.280 nan 0.000 0.488 133 S N 2.340 117.670 115.700 -0.617 0.000 2.482 133 S HA 0.095 4.565 4.470 -0.000 0.000 0.303 133 S C 1.256 175.325 174.600 -0.886 0.000 1.091 133 S CA -0.167 57.557 58.200 -0.794 0.000 1.057 133 S CB 0.974 63.738 63.200 -0.727 0.000 1.031 133 S HN 0.828 nan 8.310 nan 0.000 0.485 134 T N 2.223 116.483 114.554 -0.490 0.000 2.977 134 T HA 0.117 4.467 4.350 -0.000 0.000 0.271 134 T C 1.055 175.666 174.700 -0.149 0.000 1.105 134 T CA 0.764 62.761 62.100 -0.171 0.000 1.116 134 T CB -0.573 68.260 68.868 -0.059 0.000 0.878 134 T HN 0.657 nan 8.240 nan 0.000 0.509 135 G N 0.597 109.258 108.800 -0.231 0.000 2.532 135 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 135 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 135 G C -0.353 174.519 174.900 -0.046 0.000 1.349 135 G CA -0.471 44.557 45.100 -0.121 0.000 1.038 135 G HN 0.354 nan 8.290 nan 0.000 0.518 136 S N -1.506 114.200 115.700 0.010 0.000 2.614 136 S HA 0.400 4.870 4.470 -0.000 0.000 0.265 136 S C 1.754 176.424 174.600 0.117 0.000 1.303 136 S CA 0.336 58.568 58.200 0.053 0.000 1.000 136 S CB 0.951 64.181 63.200 0.049 0.000 0.935 136 S HN 1.054 nan 8.310 nan 0.000 0.551 137 A N 2.362 125.245 122.820 0.104 0.000 1.930 137 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 137 A C 1.631 179.292 177.584 0.129 0.000 1.175 137 A CA 2.017 54.119 52.037 0.108 0.000 0.627 137 A CB -1.005 18.017 19.000 0.036 0.000 0.815 137 A HN 0.888 nan 8.150 nan 0.000 0.443 138 D N -0.209 120.247 120.400 0.094 0.000 2.183 138 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 138 D C 0.697 177.056 176.300 0.098 0.000 0.969 138 D CA 1.064 55.112 54.000 0.079 0.000 0.842 138 D CB -0.152 40.680 40.800 0.052 0.000 0.957 138 D HN 0.328 nan 8.370 nan 0.000 0.484 139 D N -0.681 119.781 120.400 0.103 0.000 2.363 139 D HA -0.004 4.636 4.640 -0.000 0.000 0.226 139 D C -0.220 176.165 176.300 0.143 0.000 1.020 139 D CA -0.042 54.014 54.000 0.094 0.000 0.892 139 D CB -0.280 40.553 40.800 0.056 0.000 0.900 139 D HN 0.148 nan 8.370 nan 0.000 0.531 140 F N 1.102 121.091 119.950 0.066 0.000 2.533 140 F HA 0.095 4.622 4.527 0.000 0.000 0.378 140 F C 0.146 176.013 175.800 0.111 0.000 1.070 140 F CA -0.145 57.935 58.000 0.134 0.000 1.172 140 F CB 0.553 39.607 39.000 0.090 0.000 1.085 140 F HN -0.331 nan 8.300 nan 0.000 0.552 141 V N 6.156 126.026 119.914 -0.073 0.000 2.277 141 V HA 0.076 4.196 4.120 -0.000 0.000 0.269 141 V C -0.384 175.500 176.094 -0.349 0.000 1.036 141 V CA -0.852 61.368 62.300 -0.134 0.000 0.821 141 V CB 0.925 32.653 31.823 -0.158 0.000 1.052 141 V HN 0.573 nan 8.190 nan 0.000 0.462 142 D N 8.319 128.727 120.400 0.013 0.000 2.363 142 D HA 0.119 4.759 4.640 -0.000 0.000 0.263 142 D C -0.973 175.266 176.300 -0.101 0.000 1.258 142 D CA -1.627 52.450 54.000 0.128 0.000 0.907 142 D CB 1.673 42.630 40.800 0.262 0.000 1.107 142 D HN 0.245 nan 8.370 nan 0.000 0.495 143 P HA -0.078 nan 4.420 nan 0.000 0.223 143 P C 1.644 178.901 177.300 -0.072 0.000 1.151 143 P CA 0.694 63.678 63.100 -0.192 0.000 0.787 143 P CB 0.440 32.006 31.700 -0.224 0.000 0.788 144 I N 0.214 120.776 120.570 -0.014 0.000 2.193 144 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 144 I C 2.488 178.592 176.117 -0.022 0.000 1.084 144 I CA 1.380 62.675 61.300 -0.009 0.000 1.365 144 I CB -0.750 37.254 38.000 0.006 0.000 1.064 144 I HN -0.026 nan 8.210 nan 0.000 0.410 145 N N 1.251 119.941 118.700 -0.017 0.000 2.149 145 N HA -0.165 4.574 4.740 -0.000 0.000 0.188 145 N C 0.967 176.457 175.510 -0.033 0.000 1.019 145 N CA 0.994 54.029 53.050 -0.026 0.000 0.857 145 N CB -0.373 38.102 38.487 -0.020 0.000 0.997 145 N HN -0.008 nan 8.380 nan 0.000 0.426 146 L N 0.000 121.197 121.223 -0.043 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 146 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 146 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502