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 2vrp_1_A DATA FIRST_RESID 4 DATA SEQUENCE DcDFGWSPYD QHcYQAFNEQ KTWDEAEKFc RAQENGAHLA SIESNGEADF DATA SEQUENCE VSWLISQKDE LADEDYVWIG LRAQNKEQQC SSEWSDGSSV SYENLIDLHT DATA SEQUENCE KKcGALEKLT GFRKWVNYYc EQMHAFVcKL LPY 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.233 176.300 -0.112 0.000 2.045 4 D CA 0.000 53.949 54.000 -0.084 0.000 0.868 4 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 5 c N 0.820 119.359 118.600 -0.102 0.000 2.536 5 c HA 0.349 4.919 4.570 -0.000 0.000 0.396 5 c C 0.912 174.898 174.090 -0.173 0.000 1.279 5 c CA -0.023 56.244 56.329 -0.102 0.000 2.148 5 c CB 0.220 42.745 42.510 0.024 0.000 2.584 5 c HN 0.414 nan 8.230 nan 0.000 0.579 6 D N 0.494 120.812 120.400 -0.137 0.000 2.358 6 D HA 0.330 4.969 4.640 -0.000 0.000 0.244 6 D C -0.209 176.093 176.300 0.003 0.000 1.163 6 D CA 0.066 54.010 54.000 -0.094 0.000 0.945 6 D CB 0.316 41.170 40.800 0.091 0.000 1.152 6 D HN 0.345 nan 8.370 nan 0.000 0.451 7 F N 0.225 120.295 119.950 0.201 0.000 2.529 7 F HA 0.323 4.850 4.527 0.000 0.000 0.365 7 F C 1.918 177.827 175.800 0.182 0.000 1.102 7 F CA 0.794 58.887 58.000 0.155 0.000 1.271 7 F CB 0.447 39.501 39.000 0.090 0.000 1.120 7 F HN 0.520 nan 8.300 nan 0.000 0.579 8 G N 1.328 110.257 108.800 0.216 0.000 2.308 8 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.221 8 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.221 8 G C -0.315 174.462 174.900 -0.205 0.000 1.032 8 G CA -0.630 44.445 45.100 -0.043 0.000 0.623 8 G HN 0.554 nan 8.290 nan 0.000 0.506 9 W N 2.009 123.318 121.300 0.016 0.000 2.376 9 W HA 0.732 5.391 4.660 -0.002 0.000 0.322 9 W C 0.378 176.940 176.519 0.072 0.000 1.160 9 W CA -0.267 57.106 57.345 0.045 0.000 1.218 9 W CB 1.428 30.924 29.460 0.061 0.000 1.205 9 W HN 0.122 nan 8.180 nan 0.000 0.559 10 S N 4.546 120.465 115.700 0.366 0.000 2.451 10 S HA 0.446 4.916 4.470 -0.000 0.000 0.301 10 S C -2.320 172.574 174.600 0.490 0.000 1.116 10 S CA -1.307 57.117 58.200 0.372 0.000 1.093 10 S CB 1.186 64.602 63.200 0.360 0.000 1.017 10 S HN 0.155 nan 8.310 nan 0.000 0.482 11 P HA 0.268 nan 4.420 nan 0.000 0.279 11 P C -1.382 176.011 177.300 0.154 0.000 1.239 11 P CA -0.271 62.979 63.100 0.250 0.000 0.789 11 P CB 0.394 32.183 31.700 0.149 0.000 0.933 12 Y N 1.868 122.115 120.300 -0.088 0.000 2.313 12 Y HA 0.200 4.750 4.550 -0.001 0.000 0.320 12 Y C -0.059 175.813 175.900 -0.047 0.000 1.171 12 Y CA -0.520 57.343 58.100 -0.396 0.000 1.093 12 Y CB 0.783 38.292 38.460 -1.586 0.000 1.224 12 Y HN 0.593 nan 8.280 nan 0.000 0.421 13 D N 5.225 125.256 120.400 -0.615 0.000 2.699 13 D HA -0.228 4.411 4.640 -0.000 0.000 0.239 13 D C 0.222 176.428 176.300 -0.158 0.000 1.136 13 D CA 1.747 55.430 54.000 -0.527 0.000 0.668 13 D CB -0.131 40.112 40.800 -0.928 0.000 1.060 13 D HN 0.922 nan 8.370 nan 0.000 0.429 14 Q N -2.154 117.572 119.800 -0.123 0.000 2.258 14 Q HA -0.242 4.098 4.340 -0.000 0.000 0.167 14 Q C -0.261 175.597 176.000 -0.237 0.000 0.586 14 Q CA 2.301 58.013 55.803 -0.150 0.000 1.398 14 Q CB -1.452 27.179 28.738 -0.179 0.000 1.415 14 Q HN 0.807 nan 8.270 nan 0.000 0.903 15 H N -1.927 117.142 119.070 -0.001 0.000 2.570 15 H HA 0.728 5.283 4.556 -0.001 0.000 0.342 15 H C -0.418 174.949 175.328 0.064 0.000 1.245 15 H CA -0.263 55.773 56.048 -0.020 0.000 1.318 15 H CB 1.258 30.960 29.762 -0.100 0.000 1.694 15 H HN 0.178 nan 8.280 nan 0.000 0.592 16 c N 1.595 120.245 118.600 0.084 0.000 2.498 16 c HA 0.512 5.081 4.570 -0.000 0.000 0.316 16 c C -1.245 173.043 174.090 0.329 0.000 1.209 16 c CA -0.832 55.666 56.329 0.281 0.000 1.518 16 c CB -0.340 42.238 42.510 0.113 0.000 2.147 16 c HN 0.610 nan 8.230 nan 0.000 0.483 17 Y N 1.084 121.747 120.300 0.606 0.000 2.512 17 Y HA 0.699 5.249 4.550 -0.001 0.000 0.348 17 Y C -0.022 175.993 175.900 0.191 0.000 0.990 17 Y CA -0.634 57.770 58.100 0.506 0.000 1.033 17 Y CB 1.420 40.175 38.460 0.490 0.000 1.259 17 Y HN 0.653 nan 8.280 nan 0.000 0.461 18 Q N 1.514 121.309 119.800 -0.008 0.000 2.295 18 Q HA 0.775 5.115 4.340 -0.000 0.000 0.268 18 Q C -1.865 173.818 176.000 -0.529 0.000 1.010 18 Q CA -0.801 54.650 55.803 -0.587 0.000 0.856 18 Q CB 1.981 29.802 28.738 -1.529 0.000 1.349 18 Q HN 0.870 nan 8.270 nan 0.000 0.412 19 A N 3.853 126.333 122.820 -0.567 0.000 2.260 19 A HA 0.696 5.015 4.320 -0.000 0.000 0.308 19 A C -1.342 175.812 177.584 -0.717 0.000 1.254 19 A CA -0.247 51.506 52.037 -0.473 0.000 0.874 19 A CB 0.092 18.869 19.000 -0.372 0.000 1.153 19 A HN 0.577 nan 8.150 nan 0.000 0.527 20 F N 1.386 120.926 119.950 -0.682 0.000 2.427 20 F HA 0.250 4.777 4.527 -0.001 0.000 0.346 20 F C 1.322 176.714 175.800 -0.680 0.000 1.120 20 F CA -0.524 57.023 58.000 -0.754 0.000 1.033 20 F CB 1.862 40.188 39.000 -1.124 0.000 1.126 20 F HN 0.796 nan 8.300 nan 0.000 0.462 21 N N 0.103 118.660 118.700 -0.237 0.000 2.463 21 N HA -0.040 4.700 4.740 -0.000 0.000 0.181 21 N C -0.297 175.171 175.510 -0.070 0.000 1.078 21 N CA 0.008 52.968 53.050 -0.152 0.000 0.902 21 N CB -0.074 38.340 38.487 -0.121 0.000 0.970 21 N HN 0.488 nan 8.380 nan 0.000 0.451 22 E N 0.990 121.151 120.200 -0.065 0.000 2.452 22 E HA -0.026 4.323 4.350 -0.000 0.000 0.261 22 E C -0.559 176.131 176.600 0.150 0.000 0.987 22 E CA 0.477 56.887 56.400 0.017 0.000 0.926 22 E CB 0.431 30.109 29.700 -0.036 0.000 0.934 22 E HN 0.307 nan 8.360 nan 0.000 0.452 23 Q N 2.748 122.624 119.800 0.126 0.000 2.368 23 Q HA 0.294 4.634 4.340 -0.000 0.000 0.256 23 Q C -0.707 175.380 176.000 0.146 0.000 0.980 23 Q CA -0.210 55.695 55.803 0.169 0.000 0.887 23 Q CB 1.091 29.892 28.738 0.105 0.000 1.221 23 Q HN 0.242 nan 8.270 nan 0.000 0.458 24 K N 1.121 121.653 120.400 0.221 0.000 2.375 24 K HA 0.400 4.720 4.320 -0.000 0.000 0.249 24 K C -0.369 176.356 176.600 0.208 0.000 0.942 24 K CA -0.701 55.641 56.287 0.091 0.000 0.806 24 K CB 2.040 34.450 32.500 -0.149 0.000 1.227 24 K HN 0.343 nan 8.250 nan 0.000 0.430 25 T N 0.901 115.512 114.554 0.095 0.000 2.908 25 T HA -0.121 4.229 4.350 -0.000 0.000 0.325 25 T C 0.764 175.363 174.700 -0.170 0.000 1.092 25 T CA 0.560 62.705 62.100 0.075 0.000 1.125 25 T CB 0.185 69.058 68.868 0.009 0.000 1.016 25 T HN 0.631 nan 8.240 nan 0.000 0.550 26 W N 2.337 123.221 121.300 -0.694 0.000 2.338 26 W HA -0.185 4.474 4.660 -0.001 0.000 0.304 26 W C 2.115 178.316 176.519 -0.531 0.000 1.212 26 W CA 1.844 58.543 57.345 -1.076 0.000 1.264 26 W CB -0.185 28.451 29.460 -1.373 0.000 1.142 26 W HN 0.962 nan 8.180 nan 0.000 0.512 27 D N -0.257 120.160 120.400 0.029 0.000 2.117 27 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 27 D C 1.809 178.000 176.300 -0.183 0.000 0.982 27 D CA 2.114 56.115 54.000 0.001 0.000 0.828 27 D CB -0.243 40.599 40.800 0.069 0.000 0.967 27 D HN 0.318 nan 8.370 nan 0.000 0.464 28 E N 0.009 120.098 120.200 -0.185 0.000 2.077 28 E HA -0.153 4.196 4.350 -0.000 0.000 0.193 28 E C 2.177 178.566 176.600 -0.352 0.000 0.989 28 E CA 1.011 57.294 56.400 -0.194 0.000 0.800 28 E CB -0.197 29.420 29.700 -0.138 0.000 0.746 28 E HN 0.402 nan 8.360 nan 0.000 0.452 29 A N 1.398 123.862 122.820 -0.593 0.000 1.877 29 A HA -0.247 4.072 4.320 -0.000 0.000 0.216 29 A C 2.129 179.260 177.584 -0.755 0.000 1.186 29 A CA 1.768 53.165 52.037 -1.067 0.000 0.620 29 A CB -0.430 17.863 19.000 -1.178 0.000 0.822 29 A HN 0.180 nan 8.150 nan 0.000 0.443 30 E N 0.415 120.187 120.200 -0.713 0.000 2.051 30 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 30 E C 1.904 178.329 176.600 -0.293 0.000 0.991 30 E CA 1.948 58.020 56.400 -0.546 0.000 0.799 30 E CB -0.276 28.960 29.700 -0.773 0.000 0.748 30 E HN 0.600 nan 8.360 nan 0.000 0.449 31 K N -0.685 119.572 120.400 -0.238 0.000 2.057 31 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 31 K C 2.129 178.657 176.600 -0.120 0.000 1.049 31 K CA 1.362 57.562 56.287 -0.145 0.000 0.931 31 K CB -0.439 32.000 32.500 -0.102 0.000 0.714 31 K HN 0.170 nan 8.250 nan 0.000 0.440 32 F N 1.537 121.322 119.950 -0.276 0.000 2.095 32 F HA -0.336 4.190 4.527 -0.002 0.000 0.298 32 F C 2.230 177.913 175.800 -0.194 0.000 1.104 32 F CA 1.455 59.308 58.000 -0.244 0.000 1.232 32 F CB -0.409 38.394 39.000 -0.329 0.000 0.987 32 F HN 0.023 nan 8.300 nan 0.000 0.475 33 c N 1.036 119.631 118.600 -0.008 0.000 2.413 33 c HA -0.152 4.418 4.570 -0.000 0.000 0.277 33 c C 2.772 176.786 174.090 -0.128 0.000 1.265 33 c CA 0.833 57.174 56.329 0.020 0.000 1.752 33 c CB -1.203 41.354 42.510 0.079 0.000 1.998 33 c HN 0.411 nan 8.230 nan 0.000 0.489 34 R N 1.028 121.400 120.500 -0.213 0.000 2.148 34 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 34 R C 1.971 178.144 176.300 -0.211 0.000 1.103 34 R CA 1.334 57.278 56.100 -0.259 0.000 0.983 34 R CB -0.733 29.419 30.300 -0.246 0.000 0.874 34 R HN 0.552 nan 8.270 nan 0.000 0.451 35 A N 0.983 123.663 122.820 -0.234 0.000 2.278 35 A HA 0.037 4.357 4.320 -0.000 0.000 0.212 35 A C 0.174 177.616 177.584 -0.236 0.000 1.213 35 A CA 0.086 51.984 52.037 -0.232 0.000 0.840 35 A CB 0.149 18.998 19.000 -0.252 0.000 0.866 35 A HN 0.018 nan 8.150 nan 0.000 0.489 36 Q N 0.804 120.489 119.800 -0.192 0.000 2.256 36 Q HA 0.360 4.700 4.340 -0.000 0.000 0.257 36 Q C 0.417 176.389 176.000 -0.047 0.000 0.936 36 Q CA -0.328 55.444 55.803 -0.050 0.000 0.903 36 Q CB 1.090 29.950 28.738 0.203 0.000 1.263 36 Q HN 0.464 nan 8.270 nan 0.000 0.440 37 E N 1.539 121.723 120.200 -0.026 0.000 3.439 37 E HA -0.298 4.051 4.350 -0.000 0.000 0.385 37 E C 0.558 177.114 176.600 -0.073 0.000 1.557 37 E CA 1.690 58.041 56.400 -0.083 0.000 1.684 37 E CB -0.961 28.584 29.700 -0.259 0.000 1.677 37 E HN 0.921 nan 8.360 nan 0.000 0.455 38 N N 2.363 120.999 118.700 -0.107 0.000 2.313 38 N HA 0.158 4.898 4.740 -0.000 0.000 0.207 38 N C 0.500 175.886 175.510 -0.206 0.000 1.141 38 N CA 0.916 53.876 53.050 -0.151 0.000 0.830 38 N CB 0.683 38.974 38.487 -0.328 0.000 1.008 38 N HN 0.729 nan 8.380 nan 0.000 0.481 39 G N -0.471 108.221 108.800 -0.180 0.000 3.238 39 G HA2 0.238 4.198 3.960 -0.000 0.000 0.684 39 G HA3 0.238 4.198 3.960 -0.000 0.000 0.684 39 G C -0.514 174.255 174.900 -0.218 0.000 1.156 39 G CA -0.383 44.598 45.100 -0.198 0.000 1.048 39 G HN 0.595 nan 8.290 nan 0.000 0.462 40 A N 2.496 125.202 122.820 -0.191 0.000 2.263 40 A HA 1.037 5.357 4.320 -0.000 0.000 0.318 40 A C -0.001 177.417 177.584 -0.275 0.000 1.111 40 A CA -0.394 51.582 52.037 -0.101 0.000 0.901 40 A CB 1.111 20.189 19.000 0.131 0.000 1.280 40 A HN 1.153 nan 8.150 nan 0.000 0.503 41 H N -1.543 117.563 119.070 0.061 0.000 2.928 41 H HA 0.489 5.046 4.556 0.003 0.000 0.371 41 H C -0.624 174.743 175.328 0.065 0.000 1.186 41 H CA -0.742 55.319 56.048 0.021 0.000 1.134 41 H CB 1.202 30.966 29.762 0.005 0.000 1.824 41 H HN 0.566 nan 8.280 nan 0.000 0.554 42 L N 1.588 122.882 121.223 0.117 0.000 2.605 42 L HA -0.011 4.329 4.340 -0.000 0.000 0.296 42 L C 0.505 177.479 176.870 0.174 0.000 1.255 42 L CA -0.101 54.802 54.840 0.104 0.000 0.879 42 L CB 0.154 42.137 42.059 -0.127 0.000 1.124 42 L HN 0.713 nan 8.230 nan 0.000 0.507 43 A N 3.481 126.434 122.820 0.222 0.000 2.511 43 A HA 0.292 4.611 4.320 -0.000 0.000 0.242 43 A C 0.458 178.135 177.584 0.154 0.000 1.069 43 A CA -0.170 52.001 52.037 0.223 0.000 0.763 43 A CB 0.089 19.291 19.000 0.336 0.000 1.001 43 A HN 0.760 nan 8.150 nan 0.000 0.498 44 S N 2.400 118.168 115.700 0.114 0.000 2.586 44 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 44 S C -0.186 174.505 174.600 0.152 0.000 1.281 44 S CA -0.709 57.535 58.200 0.075 0.000 1.035 44 S CB 0.873 64.092 63.200 0.031 0.000 0.962 44 S HN 0.453 nan 8.310 nan 0.000 0.512 45 I N 2.058 122.722 120.570 0.156 0.000 2.328 45 I HA 0.349 4.518 4.170 -0.000 0.000 0.287 45 I C 0.553 176.861 176.117 0.318 0.000 1.012 45 I CA -0.177 61.303 61.300 0.300 0.000 1.195 45 I CB 0.588 38.874 38.000 0.477 0.000 1.350 45 I HN 0.897 nan 8.210 nan 0.000 0.464 46 E N 3.371 123.723 120.200 0.252 0.000 2.526 46 E HA 0.126 4.476 4.350 -0.000 0.000 0.208 46 E C 0.056 176.770 176.600 0.192 0.000 0.997 46 E CA -0.019 56.504 56.400 0.205 0.000 0.961 46 E CB 0.850 30.634 29.700 0.141 0.000 1.030 46 E HN 0.745 nan 8.360 nan 0.000 0.483 47 S N -1.274 114.552 115.700 0.211 0.000 2.611 47 S HA 0.239 4.709 4.470 -0.000 0.000 0.268 47 S C 0.245 174.938 174.600 0.155 0.000 1.156 47 S CA -0.868 57.431 58.200 0.165 0.000 0.817 47 S CB 1.081 64.373 63.200 0.154 0.000 1.122 47 S HN -0.178 nan 8.310 nan 0.000 0.466 48 N N 1.060 119.823 118.700 0.104 0.000 2.036 48 N HA -0.084 4.656 4.740 -0.000 0.000 0.195 48 N C 1.932 177.496 175.510 0.089 0.000 1.037 48 N CA 2.336 55.431 53.050 0.074 0.000 0.855 48 N CB -1.330 37.184 38.487 0.044 0.000 1.033 48 N HN 0.866 nan 8.380 nan 0.000 0.423 49 G N 0.605 109.480 108.800 0.124 0.000 2.469 49 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 49 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 49 G C 1.456 176.406 174.900 0.083 0.000 1.150 49 G CA 1.079 46.270 45.100 0.152 0.000 0.763 49 G HN 0.480 nan 8.290 nan 0.000 0.561 50 E N 0.318 120.627 120.200 0.182 0.000 2.072 50 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 50 E C 2.810 179.472 176.600 0.104 0.000 0.982 50 E CA 0.801 57.284 56.400 0.137 0.000 0.803 50 E CB -0.226 29.679 29.700 0.341 0.000 0.755 50 E HN 0.323 nan 8.360 nan 0.000 0.453 51 A N 1.567 124.479 122.820 0.154 0.000 1.883 51 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 51 A C 1.856 179.495 177.584 0.091 0.000 1.186 51 A CA 2.040 54.173 52.037 0.160 0.000 0.624 51 A CB -0.707 18.389 19.000 0.160 0.000 0.822 51 A HN 0.292 nan 8.150 nan 0.000 0.444 52 D N -1.211 119.216 120.400 0.045 0.000 2.104 52 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 52 D C 1.647 177.946 176.300 -0.002 0.000 0.994 52 D CA 1.390 55.393 54.000 0.005 0.000 0.830 52 D CB -0.501 40.283 40.800 -0.027 0.000 0.959 52 D HN 0.468 nan 8.370 nan 0.000 0.452 53 F N 1.369 121.179 119.950 -0.233 0.000 2.069 53 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 53 F C 2.287 177.982 175.800 -0.175 0.000 1.113 53 F CA 1.151 58.971 58.000 -0.300 0.000 1.214 53 F CB -0.315 38.111 39.000 -0.956 0.000 0.978 53 F HN -0.211 nan 8.300 nan 0.000 0.474 54 V N -0.758 119.117 119.914 -0.064 0.000 2.407 54 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 54 V C 2.622 178.650 176.094 -0.111 0.000 1.055 54 V CA 2.020 64.274 62.300 -0.078 0.000 1.049 54 V CB -0.927 30.963 31.823 0.112 0.000 0.662 54 V HN 0.508 nan 8.190 nan 0.000 0.455 55 S N -1.467 114.226 115.700 -0.011 0.000 2.368 55 S HA -0.247 4.222 4.470 -0.000 0.000 0.225 55 S C 1.650 176.267 174.600 0.029 0.000 1.030 55 S CA 1.794 60.024 58.200 0.050 0.000 0.999 55 S CB -0.408 62.852 63.200 0.100 0.000 0.844 55 S HN 0.753 nan 8.310 nan 0.000 0.459 56 W N 2.095 123.241 121.300 -0.257 0.000 2.381 56 W HA 0.099 4.758 4.660 -0.001 0.000 0.301 56 W C 1.936 178.228 176.519 -0.378 0.000 1.205 56 W CA 0.551 57.719 57.345 -0.295 0.000 1.285 56 W CB -0.837 28.416 29.460 -0.345 0.000 1.133 56 W HN 0.249 nan 8.180 nan 0.000 0.521 57 L N 0.633 121.515 121.223 -0.568 0.000 2.013 57 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 57 L C 2.207 178.802 176.870 -0.458 0.000 1.073 57 L CA 2.277 56.720 54.840 -0.662 0.000 0.753 57 L CB -0.994 40.689 42.059 -0.627 0.000 0.890 57 L HN 0.024 nan 8.230 nan 0.000 0.432 58 I N -0.259 120.085 120.570 -0.377 0.000 2.202 58 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 58 I C 2.636 178.529 176.117 -0.374 0.000 1.091 58 I CA 1.423 62.457 61.300 -0.443 0.000 1.368 58 I CB -0.341 37.255 38.000 -0.673 0.000 1.058 58 I HN 0.344 nan 8.210 nan 0.000 0.410 59 S N -0.083 115.477 115.700 -0.234 0.000 2.500 59 S HA -0.145 4.324 4.470 -0.000 0.000 0.239 59 S C 1.809 176.333 174.600 -0.128 0.000 0.989 59 S CA 0.788 58.934 58.200 -0.091 0.000 0.951 59 S CB -0.156 63.075 63.200 0.051 0.000 0.759 59 S HN 0.425 nan 8.310 nan 0.000 0.523 60 Q N 0.551 120.206 119.800 -0.242 0.000 2.391 60 Q HA 0.316 4.655 4.340 -0.000 0.000 0.211 60 Q C 0.302 176.152 176.000 -0.250 0.000 0.908 60 Q CA 0.442 56.083 55.803 -0.270 0.000 0.920 60 Q CB 0.004 28.463 28.738 -0.464 0.000 1.056 60 Q HN 0.536 nan 8.270 nan 0.000 0.523 61 K N 2.406 122.642 120.400 -0.274 0.000 2.378 61 K HA -0.011 4.309 4.320 -0.000 0.000 0.288 61 K C -0.064 176.423 176.600 -0.188 0.000 1.057 61 K CA 0.176 56.314 56.287 -0.249 0.000 0.971 61 K CB 0.622 32.946 32.500 -0.294 0.000 0.975 61 K HN -0.065 nan 8.250 nan 0.000 0.475 62 D N 2.620 122.929 120.400 -0.151 0.000 2.194 62 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 62 D C 0.695 176.937 176.300 -0.096 0.000 0.964 62 D CA 0.607 54.542 54.000 -0.108 0.000 0.846 62 D CB 0.048 40.796 40.800 -0.087 0.000 0.962 62 D HN 0.585 nan 8.370 nan 0.000 0.490 63 E N 0.046 120.181 120.200 -0.109 0.000 2.533 63 E HA -0.022 4.328 4.350 -0.000 0.000 0.201 63 E C 0.174 176.722 176.600 -0.086 0.000 1.097 63 E CA 0.160 56.508 56.400 -0.088 0.000 0.887 63 E CB 0.087 29.734 29.700 -0.088 0.000 0.855 63 E HN 0.317 nan 8.360 nan 0.000 0.540 64 L N -0.022 121.137 121.223 -0.107 0.000 3.096 64 L HA 0.263 4.602 4.340 -0.000 0.000 0.272 64 L C 0.598 177.416 176.870 -0.087 0.000 1.311 64 L CA -0.025 54.737 54.840 -0.129 0.000 0.943 64 L CB 0.487 42.409 42.059 -0.229 0.000 1.348 64 L HN -0.024 nan 8.230 nan 0.000 0.562 65 A N 0.228 123.039 122.820 -0.016 0.000 2.080 65 A HA 0.092 4.412 4.320 -0.000 0.000 0.211 65 A C 0.871 178.451 177.584 -0.007 0.000 1.708 65 A CA 0.756 52.780 52.037 -0.021 0.000 0.825 65 A CB 0.019 19.017 19.000 -0.002 0.000 1.261 65 A HN 0.635 nan 8.150 nan 0.000 0.573 66 D N 0.186 120.595 120.400 0.015 0.000 2.713 66 D HA -0.227 4.413 4.640 -0.000 0.000 0.231 66 D C -0.065 176.254 176.300 0.032 0.000 1.173 66 D CA 1.282 55.294 54.000 0.020 0.000 0.628 66 D CB -1.499 39.304 40.800 0.006 0.000 1.033 66 D HN 0.651 nan 8.370 nan 0.000 0.419 67 E N -0.102 120.135 120.200 0.061 0.000 2.183 67 E HA 0.243 4.593 4.350 -0.000 0.000 0.271 67 E C 0.585 177.224 176.600 0.065 0.000 0.919 67 E CA -0.731 55.712 56.400 0.071 0.000 0.781 67 E CB 1.308 31.040 29.700 0.053 0.000 1.140 67 E HN -0.062 nan 8.360 nan 0.000 0.402 68 D N 3.067 123.449 120.400 -0.031 0.000 2.123 68 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 68 D C -0.113 175.797 176.300 -0.649 0.000 0.976 68 D CA 1.420 55.218 54.000 -0.338 0.000 0.831 68 D CB 0.024 40.651 40.800 -0.289 0.000 0.974 68 D HN 0.401 nan 8.370 nan 0.000 0.469 69 Y N -0.848 119.228 120.300 -0.373 0.000 2.553 69 Y HA 0.471 5.021 4.550 -0.000 0.000 0.347 69 Y C -0.424 175.233 175.900 -0.405 0.000 1.019 69 Y CA -1.028 56.732 58.100 -0.567 0.000 1.032 69 Y CB 2.599 40.312 38.460 -1.245 0.000 1.284 69 Y HN -0.407 nan 8.280 nan 0.000 0.466 70 V N 1.546 121.425 119.914 -0.058 0.000 2.567 70 V HA 0.222 4.342 4.120 -0.000 0.000 0.298 70 V C -1.175 175.003 176.094 0.139 0.000 1.047 70 V CA -1.323 60.991 62.300 0.024 0.000 0.880 70 V CB 1.164 32.984 31.823 -0.006 0.000 1.009 70 V HN 0.747 nan 8.190 nan 0.000 0.429 71 W N 5.630 127.113 121.300 0.306 0.000 2.190 71 W HA 0.596 5.257 4.660 0.002 0.000 0.330 71 W C 0.402 177.062 176.519 0.235 0.000 1.299 71 W CA -0.247 57.280 57.345 0.305 0.000 1.215 71 W CB 0.765 30.379 29.460 0.258 0.000 1.147 71 W HN 0.575 nan 8.180 nan 0.000 0.563 72 I N -0.681 120.212 120.570 0.538 0.000 3.445 72 I HA 0.753 4.922 4.170 -0.000 0.000 0.303 72 I C 0.952 177.280 176.117 0.351 0.000 1.129 72 I CA -1.347 60.149 61.300 0.326 0.000 0.989 72 I CB 1.349 39.460 38.000 0.186 0.000 1.314 72 I HN 0.480 nan 8.210 nan 0.000 0.488 73 G N 1.596 110.531 108.800 0.225 0.000 3.327 73 G HA2 0.243 4.203 3.960 -0.000 0.000 0.240 73 G HA3 0.243 4.203 3.960 -0.000 0.000 0.240 73 G C 0.038 175.157 174.900 0.364 0.000 1.222 73 G CA 0.020 45.289 45.100 0.282 0.000 0.871 73 G HN 0.267 nan 8.290 nan 0.000 0.525 74 L N 1.293 122.679 121.223 0.271 0.000 2.313 74 L HA 0.489 4.829 4.340 -0.000 0.000 0.282 74 L C 0.207 177.040 176.870 -0.062 0.000 1.092 74 L CA -0.217 54.650 54.840 0.044 0.000 0.831 74 L CB 0.536 42.527 42.059 -0.113 0.000 1.159 74 L HN 0.057 nan 8.230 nan 0.000 0.442 75 R N 3.115 123.509 120.500 -0.176 0.000 2.604 75 R HA 0.720 5.059 4.340 -0.000 0.000 0.281 75 R C -1.061 175.096 176.300 -0.238 0.000 1.020 75 R CA -0.674 55.168 56.100 -0.431 0.000 0.899 75 R CB 1.960 31.813 30.300 -0.746 0.000 1.205 75 R HN 0.715 nan 8.270 nan 0.000 0.450 76 A N 1.893 124.578 122.820 -0.226 0.000 2.322 76 A HA 0.238 4.558 4.320 -0.000 0.000 0.269 76 A C 0.129 177.631 177.584 -0.136 0.000 1.094 76 A CA -0.130 51.824 52.037 -0.137 0.000 0.807 76 A CB 1.031 19.967 19.000 -0.107 0.000 1.047 76 A HN 0.675 nan 8.150 nan 0.000 0.487 77 Q N -0.155 119.592 119.800 -0.089 0.000 2.118 77 Q HA 0.182 4.522 4.340 -0.000 0.000 0.219 77 Q C 0.319 176.285 176.000 -0.056 0.000 0.794 77 Q CA 0.425 56.184 55.803 -0.074 0.000 1.035 77 Q CB 0.401 29.106 28.738 -0.054 0.000 1.177 77 Q HN 0.874 nan 8.270 nan 0.000 0.478 78 N N -1.367 117.300 118.700 -0.055 0.000 2.354 78 N HA 0.007 4.747 4.740 -0.000 0.000 0.253 78 N C 0.938 176.418 175.510 -0.050 0.000 1.096 78 N CA 0.487 53.499 53.050 -0.063 0.000 0.820 78 N CB 0.192 38.635 38.487 -0.072 0.000 1.610 78 N HN 0.048 nan 8.380 nan 0.000 0.501 79 K N 0.931 121.304 120.400 -0.044 0.000 2.276 79 K HA 0.288 4.608 4.320 -0.000 0.000 0.198 79 K C 1.005 177.578 176.600 -0.045 0.000 1.052 79 K CA 0.131 56.392 56.287 -0.043 0.000 0.984 79 K CB 0.311 32.791 32.500 -0.033 0.000 0.836 79 K HN 0.029 nan 8.250 nan 0.000 0.490 80 E N 1.250 121.422 120.200 -0.047 0.000 2.478 80 E HA -0.057 4.293 4.350 -0.000 0.000 0.262 80 E C 0.453 177.017 176.600 -0.061 0.000 1.243 80 E CA 0.178 56.546 56.400 -0.054 0.000 1.039 80 E CB 0.368 30.032 29.700 -0.060 0.000 0.983 80 E HN 0.205 nan 8.360 nan 0.000 0.479 81 Q N 0.292 120.052 119.800 -0.067 0.000 2.360 81 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 81 Q C -0.414 175.545 176.000 -0.068 0.000 0.915 81 Q CA 0.426 56.189 55.803 -0.066 0.000 0.943 81 Q CB 0.543 29.241 28.738 -0.067 0.000 1.064 81 Q HN 0.383 nan 8.270 nan 0.000 0.511 82 Q N -2.667 117.084 119.800 -0.081 0.000 2.416 82 Q HA 0.333 4.673 4.340 -0.000 0.000 0.281 82 Q C -0.203 175.742 176.000 -0.092 0.000 1.067 82 Q CA -0.579 55.173 55.803 -0.085 0.000 0.809 82 Q CB 0.897 29.574 28.738 -0.101 0.000 1.418 82 Q HN -0.073 nan 8.270 nan 0.000 0.411 83 C N 0.070 119.321 119.300 -0.082 0.000 2.906 83 C HA 0.397 4.856 4.460 -0.000 0.000 0.274 83 C C 0.807 175.748 174.990 -0.082 0.000 1.257 83 C CA 0.094 59.070 59.018 -0.072 0.000 1.695 83 C CB -0.173 27.537 27.740 -0.050 0.000 1.958 83 C HN 0.771 nan 8.230 nan 0.000 0.619 84 S N 1.788 117.419 115.700 -0.115 0.000 2.414 84 S HA 0.132 4.602 4.470 -0.000 0.000 0.290 84 S C 1.349 175.848 174.600 -0.168 0.000 1.160 84 S CA 0.080 58.197 58.200 -0.137 0.000 1.069 84 S CB 0.425 63.519 63.200 -0.177 0.000 1.012 84 S HN 0.665 nan 8.310 nan 0.000 0.510 85 S N 3.949 119.581 115.700 -0.113 0.000 2.428 85 S HA 0.124 4.593 4.470 -0.000 0.000 0.230 85 S C 0.363 174.899 174.600 -0.107 0.000 1.014 85 S CA 0.246 58.389 58.200 -0.095 0.000 0.957 85 S CB -0.146 63.025 63.200 -0.048 0.000 0.784 85 S HN 0.808 nan 8.310 nan 0.000 0.499 86 E N -0.545 119.588 120.200 -0.110 0.000 2.312 86 E HA 0.381 4.731 4.350 -0.000 0.000 0.267 86 E C -1.417 175.122 176.600 -0.102 0.000 0.894 86 E CA -0.941 55.423 56.400 -0.060 0.000 0.773 86 E CB 1.062 30.780 29.700 0.030 0.000 1.241 86 E HN 0.317 nan 8.360 nan 0.000 0.432 87 W N 0.853 122.164 121.300 0.019 0.000 2.129 87 W HA 0.006 4.668 4.660 0.002 0.000 0.349 87 W C 1.822 178.351 176.519 0.017 0.000 1.279 87 W CA 0.005 57.363 57.345 0.020 0.000 1.306 87 W CB 0.567 30.042 29.460 0.024 0.000 1.140 87 W HN 0.582 nan 8.180 nan 0.000 0.613 88 S N -0.468 115.404 115.700 0.286 0.000 2.537 88 S HA -0.233 4.237 4.470 -0.000 0.000 0.240 88 S C 0.856 175.539 174.600 0.138 0.000 0.981 88 S CA 1.439 59.738 58.200 0.164 0.000 0.948 88 S CB -0.563 62.717 63.200 0.132 0.000 0.759 88 S HN 0.598 nan 8.310 nan 0.000 0.531 89 D N -0.492 120.008 120.400 0.167 0.000 2.349 89 D HA 0.330 4.970 4.640 -0.000 0.000 0.214 89 D C 1.416 177.772 176.300 0.095 0.000 1.063 89 D CA 0.472 54.531 54.000 0.098 0.000 0.847 89 D CB -0.431 40.400 40.800 0.050 0.000 0.933 89 D HN 0.495 nan 8.370 nan 0.000 0.513 90 G N 0.200 109.075 108.800 0.125 0.000 2.213 90 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 90 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 90 G C 0.505 175.477 174.900 0.120 0.000 0.991 90 G CA 0.286 45.446 45.100 0.099 0.000 0.629 90 G HN 0.823 nan 8.290 nan 0.000 0.517 91 S N 0.418 116.218 115.700 0.165 0.000 2.593 91 S HA 0.667 5.137 4.470 -0.000 0.000 0.269 91 S C 0.536 175.308 174.600 0.286 0.000 1.334 91 S CA 0.647 58.962 58.200 0.191 0.000 1.015 91 S CB 1.630 64.920 63.200 0.150 0.000 0.912 91 S HN 1.745 nan 8.310 nan 0.000 0.541 92 S N 0.416 116.255 115.700 0.230 0.000 2.651 92 S HA 0.555 5.025 4.470 -0.000 0.000 0.291 92 S C -0.192 174.564 174.600 0.261 0.000 1.141 92 S CA -0.827 57.480 58.200 0.177 0.000 1.027 92 S CB 1.257 64.512 63.200 0.091 0.000 1.043 92 S HN 1.340 nan 8.310 nan 0.000 0.530 93 V N 2.237 122.213 119.914 0.104 0.000 2.408 93 V HA 0.472 4.592 4.120 -0.000 0.000 0.267 93 V C 0.512 176.691 176.094 0.141 0.000 1.047 93 V CA 0.386 62.772 62.300 0.143 0.000 0.937 93 V CB 0.368 32.048 31.823 -0.238 0.000 0.999 93 V HN 1.120 nan 8.190 nan 0.000 0.472 94 S N 5.642 121.482 115.700 0.233 0.000 2.877 94 S HA 0.190 4.660 4.470 -0.000 0.000 0.230 94 S C 0.523 175.242 174.600 0.198 0.000 0.999 94 S CA 0.130 58.432 58.200 0.169 0.000 0.866 94 S CB -0.379 62.912 63.200 0.151 0.000 0.819 94 S HN 0.914 nan 8.310 nan 0.000 0.607 95 Y N 3.097 123.475 120.300 0.129 0.000 2.425 95 Y HA 0.533 5.083 4.550 0.000 0.000 0.331 95 Y C -0.132 175.859 175.900 0.152 0.000 1.157 95 Y CA -0.080 58.088 58.100 0.113 0.000 1.372 95 Y CB 0.404 38.920 38.460 0.093 0.000 1.253 95 Y HN 0.283 nan 8.280 nan 0.000 0.536 96 E N 3.803 123.708 120.200 -0.492 0.000 2.314 96 E HA 0.170 4.520 4.350 -0.000 0.000 0.272 96 E C -1.569 174.636 176.600 -0.658 0.000 0.884 96 E CA -1.007 55.135 56.400 -0.431 0.000 0.753 96 E CB 1.266 30.842 29.700 -0.206 0.000 1.213 96 E HN 0.557 nan 8.360 nan 0.000 0.432 97 N N 4.001 122.433 118.700 -0.446 0.000 2.976 97 N HA 0.215 4.955 4.740 -0.000 0.000 0.255 97 N C -0.442 174.986 175.510 -0.136 0.000 1.312 97 N CA -0.043 52.838 53.050 -0.282 0.000 0.897 97 N CB 0.361 38.744 38.487 -0.174 0.000 1.184 97 N HN 0.516 nan 8.380 nan 0.000 0.497 98 L N 1.563 122.702 121.223 -0.139 0.000 2.611 98 L HA 0.339 4.679 4.340 -0.000 0.000 0.229 98 L C 0.609 177.409 176.870 -0.118 0.000 1.137 98 L CA -0.081 54.693 54.840 -0.110 0.000 0.901 98 L CB -0.119 41.876 42.059 -0.107 0.000 1.098 98 L HN 0.325 nan 8.230 nan 0.000 0.456 99 I N 1.005 121.511 120.570 -0.107 0.000 2.815 99 I HA -0.136 4.034 4.170 -0.000 0.000 0.291 99 I C 0.562 176.606 176.117 -0.123 0.000 1.209 99 I CA 0.570 61.807 61.300 -0.103 0.000 1.431 99 I CB 0.155 38.113 38.000 -0.069 0.000 1.351 99 I HN 0.252 nan 8.210 nan 0.000 0.585 100 D N 3.999 124.297 120.400 -0.170 0.000 2.907 100 D HA -0.192 4.448 4.640 -0.000 0.000 0.226 100 D C -0.682 175.469 176.300 -0.248 0.000 1.141 100 D CA 0.847 54.731 54.000 -0.194 0.000 0.779 100 D CB -0.856 39.887 40.800 -0.095 0.000 1.095 100 D HN 0.384 nan 8.370 nan 0.000 0.430 101 L N 0.382 121.401 121.223 -0.341 0.000 2.493 101 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 101 L C -0.753 175.923 176.870 -0.324 0.000 0.954 101 L CA -0.687 54.014 54.840 -0.231 0.000 0.844 101 L CB 1.657 43.658 42.059 -0.095 0.000 1.302 101 L HN -0.090 nan 8.230 nan 0.000 0.405 102 H N 2.324 121.355 119.070 -0.065 0.000 2.502 102 H HA 0.336 4.891 4.556 -0.001 0.000 0.338 102 H C -0.685 174.740 175.328 0.161 0.000 1.155 102 H CA -0.609 55.409 56.048 -0.050 0.000 1.237 102 H CB 2.211 31.794 29.762 -0.299 0.000 1.534 102 H HN 0.495 nan 8.280 nan 0.000 0.523 103 T N 1.699 116.406 114.554 0.255 0.000 2.909 103 T HA 0.142 4.492 4.350 -0.000 0.000 0.286 103 T C 0.587 175.387 174.700 0.166 0.000 1.002 103 T CA -0.678 61.518 62.100 0.160 0.000 1.074 103 T CB 0.439 69.330 68.868 0.039 0.000 0.984 103 T HN 0.381 nan 8.240 nan 0.000 0.495 104 K N 3.632 124.037 120.400 0.008 0.000 2.778 104 K HA 0.221 4.541 4.320 -0.000 0.000 0.238 104 K C 0.407 176.971 176.600 -0.061 0.000 1.233 104 K CA -0.072 56.142 56.287 -0.121 0.000 1.195 104 K CB 0.334 32.695 32.500 -0.231 0.000 1.743 104 K HN 0.352 nan 8.250 nan 0.000 0.418 105 K N 0.272 120.627 120.400 -0.075 0.000 2.514 105 K HA 0.181 4.501 4.320 -0.000 0.000 0.207 105 K C -0.564 175.885 176.600 -0.251 0.000 1.035 105 K CA -0.165 56.043 56.287 -0.132 0.000 1.113 105 K CB 0.527 32.942 32.500 -0.141 0.000 0.846 105 K HN 0.228 nan 8.250 nan 0.000 0.491 106 c N -0.196 118.291 118.600 -0.189 0.000 2.626 106 c HA 0.633 5.203 4.570 -0.000 0.000 0.310 106 c C 0.413 174.596 174.090 0.154 0.000 1.191 106 c CA -1.043 55.093 56.329 -0.322 0.000 1.517 106 c CB 1.451 43.593 42.510 -0.614 0.000 2.102 106 c HN 0.528 nan 8.230 nan 0.000 0.479 107 G N 1.218 110.151 108.800 0.222 0.000 2.388 107 G HA2 0.756 4.716 3.960 -0.000 0.000 0.330 107 G HA3 0.756 4.716 3.960 -0.000 0.000 0.330 107 G C -0.827 174.392 174.900 0.532 0.000 1.142 107 G CA -0.067 45.222 45.100 0.315 0.000 0.908 107 G HN 1.234 nan 8.290 nan 0.000 0.473 108 A N 1.520 124.577 122.820 0.395 0.000 2.515 108 A HA 0.828 5.147 4.320 -0.000 0.000 0.296 108 A C -0.627 177.108 177.584 0.251 0.000 1.094 108 A CA -0.664 51.558 52.037 0.308 0.000 0.718 108 A CB 1.299 20.335 19.000 0.060 0.000 1.307 108 A HN 0.692 nan 8.150 nan 0.000 0.408 109 L N 0.559 121.928 121.223 0.243 0.000 2.360 109 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 109 L C 0.349 177.298 176.870 0.132 0.000 1.057 109 L CA -0.362 54.637 54.840 0.266 0.000 0.803 109 L CB 1.412 43.701 42.059 0.383 0.000 1.207 109 L HN 0.837 nan 8.230 nan 0.000 0.445 110 E N 1.358 121.477 120.200 -0.134 0.000 2.248 110 E HA 0.136 4.485 4.350 -0.000 0.000 0.267 110 E C 0.012 175.978 176.600 -1.056 0.000 0.877 110 E CA -0.603 55.456 56.400 -0.569 0.000 0.759 110 E CB 1.974 31.397 29.700 -0.461 0.000 1.182 110 E HN 0.530 nan 8.360 nan 0.000 0.418 111 K N 4.377 124.012 120.400 -1.276 0.000 2.063 111 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 111 K C 1.783 177.909 176.600 -0.790 0.000 1.048 111 K CA 1.829 57.253 56.287 -1.438 0.000 0.928 111 K CB -0.226 31.876 32.500 -0.663 0.000 0.713 111 K HN 0.637 nan 8.250 nan 0.000 0.442 112 L N -0.270 120.626 121.223 -0.545 0.000 2.552 112 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 112 L C 1.538 178.240 176.870 -0.280 0.000 1.146 112 L CA 1.512 56.149 54.840 -0.338 0.000 0.858 112 L CB -0.095 41.809 42.059 -0.258 0.000 0.969 112 L HN 0.050 nan 8.230 nan 0.000 0.451 113 T N -1.023 113.333 114.554 -0.330 0.000 3.266 113 T HA 0.439 4.788 4.350 -0.000 0.000 0.278 113 T C 1.143 175.717 174.700 -0.210 0.000 1.010 113 T CA 0.196 62.163 62.100 -0.221 0.000 0.909 113 T CB -0.477 68.290 68.868 -0.169 0.000 1.122 113 T HN 0.704 nan 8.240 nan 0.000 0.536 114 G N 1.595 110.227 108.800 -0.280 0.000 2.160 114 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 114 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 114 G C 0.403 175.290 174.900 -0.021 0.000 1.008 114 G CA -0.111 44.895 45.100 -0.157 0.000 0.724 114 G HN 0.804 nan 8.290 nan 0.000 0.514 115 F N -2.178 117.744 119.950 -0.047 0.000 3.027 115 F HA -0.269 4.257 4.527 -0.001 0.000 0.276 115 F C 1.680 177.507 175.800 0.044 0.000 0.967 115 F CA 1.734 59.726 58.000 -0.014 0.000 0.929 115 F CB -1.204 37.777 39.000 -0.031 0.000 0.873 115 F HN 0.483 nan 8.300 nan 0.000 0.787 116 R N -0.515 120.073 120.500 0.146 0.000 2.789 116 R HA 0.172 4.512 4.340 -0.000 0.000 0.166 116 R C 0.587 176.965 176.300 0.131 0.000 0.957 116 R CA -0.529 55.653 56.100 0.137 0.000 1.084 116 R CB 0.194 30.521 30.300 0.044 0.000 1.312 116 R HN 0.025 nan 8.270 nan 0.000 0.546 117 K N 1.153 121.568 120.400 0.025 0.000 2.489 117 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 117 K C -0.880 175.840 176.600 0.200 0.000 1.000 117 K CA 0.349 56.625 56.287 -0.019 0.000 1.012 117 K CB 0.365 32.833 32.500 -0.054 0.000 0.903 117 K HN 0.014 nan 8.250 nan 0.000 0.485 118 W N 3.277 124.607 121.300 0.051 0.000 2.315 118 W HA 0.323 4.982 4.660 -0.002 0.000 0.316 118 W C -0.535 176.027 176.519 0.070 0.000 1.211 118 W CA -0.805 56.590 57.345 0.083 0.000 1.201 118 W CB 0.419 29.938 29.460 0.100 0.000 1.184 118 W HN 0.068 nan 8.180 nan 0.000 0.544 119 V N 4.719 124.828 119.914 0.324 0.000 2.483 119 V HA 0.189 4.309 4.120 -0.000 0.000 0.297 119 V C 0.363 176.595 176.094 0.230 0.000 1.027 119 V CA -1.326 61.105 62.300 0.217 0.000 0.855 119 V CB 1.258 33.178 31.823 0.162 0.000 0.995 119 V HN 0.532 nan 8.190 nan 0.000 0.424 120 N N 4.087 122.900 118.700 0.188 0.000 2.492 120 N HA 0.259 4.999 4.740 -0.000 0.000 0.262 120 N C -1.177 174.450 175.510 0.195 0.000 1.202 120 N CA -0.098 53.049 53.050 0.162 0.000 0.926 120 N CB 1.607 40.144 38.487 0.084 0.000 1.078 120 N HN 0.603 nan 8.380 nan 0.000 0.454 121 Y N 0.758 121.064 120.300 0.009 0.000 2.689 121 Y HA 0.301 4.851 4.550 -0.001 0.000 0.333 121 Y C -1.372 174.557 175.900 0.049 0.000 1.208 121 Y CA -1.413 56.618 58.100 -0.116 0.000 1.055 121 Y CB 0.896 39.250 38.460 -0.176 0.000 1.304 121 Y HN 0.423 nan 8.280 nan 0.000 0.455 122 Y N 1.508 121.545 120.300 -0.438 0.000 2.465 122 Y HA 0.160 4.709 4.550 -0.001 0.000 0.331 122 Y C 1.413 177.363 175.900 0.082 0.000 1.102 122 Y CA -0.167 57.803 58.100 -0.218 0.000 1.358 122 Y CB 0.281 38.514 38.460 -0.379 0.000 1.213 122 Y HN 0.654 nan 8.280 nan 0.000 0.525 123 c N 1.450 120.138 118.600 0.146 0.000 2.419 123 c HA -0.159 4.411 4.570 -0.000 0.000 0.281 123 c C 2.051 176.179 174.090 0.063 0.000 1.336 123 c CA 1.236 57.540 56.329 -0.042 0.000 1.770 123 c CB -0.804 41.597 42.510 -0.182 0.000 1.929 123 c HN 0.893 nan 8.230 nan 0.000 0.509 124 E N 0.628 120.879 120.200 0.085 0.000 2.479 124 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 124 E C 0.551 177.194 176.600 0.071 0.000 1.049 124 E CA 0.141 56.564 56.400 0.039 0.000 0.870 124 E CB -0.242 29.437 29.700 -0.036 0.000 0.944 124 E HN 0.533 nan 8.360 nan 0.000 0.492 125 Q N 2.227 122.142 119.800 0.191 0.000 2.297 125 Q HA 0.107 4.447 4.340 -0.000 0.000 0.267 125 Q C 0.200 176.330 176.000 0.217 0.000 1.006 125 Q CA -0.117 55.781 55.803 0.158 0.000 0.896 125 Q CB 0.739 29.601 28.738 0.207 0.000 1.186 125 Q HN 0.261 nan 8.270 nan 0.000 0.392 126 M N 2.955 122.531 119.600 -0.040 0.000 2.185 126 M HA 0.403 4.883 4.480 -0.000 0.000 0.357 126 M C -1.071 175.042 176.300 -0.312 0.000 1.260 126 M CA 0.016 55.323 55.300 0.012 0.000 1.124 126 M CB 0.861 33.482 32.600 0.035 0.000 1.600 126 M HN 0.518 nan 8.290 nan 0.000 0.467 127 H N 1.224 120.494 119.070 0.333 0.000 3.008 127 H HA 0.624 5.179 4.556 -0.001 0.000 0.354 127 H C -0.719 174.788 175.328 0.299 0.000 1.252 127 H CA -0.550 55.584 56.048 0.144 0.000 1.117 127 H CB 1.807 31.424 29.762 -0.242 0.000 1.857 127 H HN 0.958 nan 8.280 nan 0.000 0.547 128 A N 1.053 124.070 122.820 0.327 0.000 2.429 128 A HA 0.457 4.776 4.320 -0.000 0.000 0.242 128 A C -0.565 177.218 177.584 0.333 0.000 1.088 128 A CA 0.392 52.551 52.037 0.203 0.000 0.784 128 A CB -0.467 18.533 19.000 0.000 0.000 1.038 128 A HN 0.489 nan 8.150 nan 0.000 0.501 129 F N -2.389 117.642 119.950 0.134 0.000 2.686 129 F HA 0.648 5.176 4.527 0.000 0.000 0.311 129 F C -1.146 174.755 175.800 0.169 0.000 1.128 129 F CA -1.388 56.727 58.000 0.192 0.000 0.946 129 F CB 1.072 40.210 39.000 0.229 0.000 1.336 129 F HN 0.324 nan 8.300 nan 0.000 0.457 130 V N 1.280 121.389 119.914 0.324 0.000 2.448 130 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 130 V C -0.464 175.873 176.094 0.404 0.000 1.025 130 V CA -0.756 61.696 62.300 0.253 0.000 0.859 130 V CB 1.284 33.233 31.823 0.209 0.000 0.988 130 V HN 1.076 nan 8.190 nan 0.000 0.431 131 c N 4.391 123.261 118.600 0.450 0.000 2.370 131 c HA 0.656 5.225 4.570 -0.000 0.000 0.354 131 c C 0.241 174.587 174.090 0.427 0.000 1.218 131 c CA -0.837 55.783 56.329 0.486 0.000 2.154 131 c CB 0.734 43.646 42.510 0.670 0.000 2.391 131 c HN 0.943 nan 8.230 nan 0.000 0.540 132 K N 1.661 122.230 120.400 0.282 0.000 2.324 132 K HA 0.811 5.131 4.320 -0.000 0.000 0.253 132 K C -1.690 174.957 176.600 0.079 0.000 0.932 132 K CA -0.506 55.775 56.287 -0.010 0.000 0.799 132 K CB 1.383 33.800 32.500 -0.139 0.000 1.154 132 K HN 0.635 nan 8.250 nan 0.000 0.425 133 L N 4.405 125.622 121.223 -0.011 0.000 2.431 133 L HA 0.436 4.775 4.340 -0.000 0.000 0.266 133 L C -1.767 175.106 176.870 0.005 0.000 0.978 133 L CA -0.661 54.145 54.840 -0.056 0.000 0.822 133 L CB 1.870 43.718 42.059 -0.352 0.000 1.310 133 L HN 0.680 nan 8.230 nan 0.000 0.409 134 L N 7.246 128.467 121.223 -0.004 0.000 2.268 134 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 134 L C -2.090 174.665 176.870 -0.191 0.000 1.064 134 L CA -1.583 53.152 54.840 -0.175 0.000 0.824 134 L CB 1.332 43.301 42.059 -0.151 0.000 1.202 134 L HN 0.551 nan 8.230 nan 0.000 0.433 135 P HA -0.019 nan 4.420 nan 0.000 0.271 135 P C -0.140 177.128 177.300 -0.054 0.000 1.216 135 P CA -0.102 62.911 63.100 -0.144 0.000 0.776 135 P CB 0.569 32.185 31.700 -0.140 0.000 0.881 136 Y N 0.000 120.210 120.300 -0.149 0.000 2.660 136 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 136 Y CA 0.000 58.031 58.100 -0.114 0.000 1.940 136 Y CB 0.000 38.402 38.460 -0.096 0.000 1.050 136 Y HN 0.000 nan 8.280 nan 0.000 0.758