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 3fy8_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.612 174.700 -0.146 0.000 1.109 1 T CA 0.000 61.923 62.100 -0.294 0.000 1.349 1 T CB 0.000 68.521 68.868 -0.578 0.000 0.612 2 L N 1.692 122.897 121.223 -0.030 0.000 2.343 2 L HA 0.816 5.155 4.340 -0.001 0.000 0.278 2 L C -1.026 175.912 176.870 0.114 0.000 0.996 2 L CA 0.127 55.000 54.840 0.056 0.000 0.831 2 L CB 1.562 43.690 42.059 0.116 0.000 1.232 2 L HN 0.788 nan 8.230 nan 0.000 0.413 3 S N 5.093 120.865 115.700 0.120 0.000 2.526 3 S HA 0.621 5.090 4.470 -0.001 0.000 0.293 3 S C -0.384 174.406 174.600 0.318 0.000 1.092 3 S CA -0.533 57.815 58.200 0.247 0.000 0.980 3 S CB 1.643 65.064 63.200 0.370 0.000 1.048 3 S HN 0.539 nan 8.310 nan 0.000 0.483 4 I N 2.522 123.290 120.570 0.329 0.000 2.529 4 I HA 0.259 4.429 4.170 -0.001 0.000 0.284 4 I C -0.795 175.569 176.117 0.412 0.000 1.082 4 I CA -0.284 61.242 61.300 0.378 0.000 1.406 4 I CB 0.795 38.968 38.000 0.287 0.000 1.405 4 I HN 0.370 nan 8.210 nan 0.000 0.548 5 L N 8.729 130.208 121.223 0.427 0.000 2.372 5 L HA 0.682 5.021 4.340 -0.001 0.000 0.273 5 L C -1.188 175.785 176.870 0.173 0.000 0.989 5 L CA -0.329 54.686 54.840 0.292 0.000 0.841 5 L CB 1.474 43.681 42.059 0.247 0.000 1.225 5 L HN 0.370 nan 8.230 nan 0.000 0.414 6 V N 4.295 124.206 119.914 -0.004 0.000 2.891 6 V HA 0.893 5.012 4.120 -0.001 0.000 0.304 6 V C -1.065 174.931 176.094 -0.163 0.000 1.171 6 V CA 0.000 62.203 62.300 -0.162 0.000 0.943 6 V CB 2.207 33.638 31.823 -0.652 0.000 1.037 6 V HN 0.963 nan 8.190 nan 0.000 0.427 7 A N 4.713 127.496 122.820 -0.061 0.000 2.271 7 A HA 0.889 5.209 4.320 -0.001 0.000 0.317 7 A C -0.755 176.852 177.584 0.039 0.000 1.245 7 A CA -0.117 51.880 52.037 -0.067 0.000 0.857 7 A CB 0.292 19.325 19.000 0.055 0.000 1.175 7 A HN 1.677 nan 8.150 nan 0.000 0.512 8 H N 0.558 119.526 119.070 -0.170 0.000 2.865 8 H HA 0.751 5.306 4.556 -0.002 0.000 0.372 8 H C -0.673 174.560 175.328 -0.158 0.000 1.173 8 H CA -0.723 55.282 56.048 -0.071 0.000 1.147 8 H CB 1.263 30.963 29.762 -0.102 0.000 1.805 8 H HN 0.498 nan 8.280 nan 0.000 0.553 9 D N 1.478 122.026 120.400 0.247 0.000 2.539 9 D HA 0.052 4.691 4.640 -0.001 0.000 0.276 9 D C 0.972 177.444 176.300 0.286 0.000 1.206 9 D CA -0.798 53.278 54.000 0.126 0.000 1.081 9 D CB 0.678 41.637 40.800 0.266 0.000 1.142 9 D HN 0.604 nan 8.370 nan 0.000 0.595 10 L N -1.180 120.162 121.223 0.199 0.000 2.353 10 L HA -0.111 4.229 4.340 -0.001 0.000 0.220 10 L C 1.560 178.543 176.870 0.188 0.000 1.133 10 L CA 1.145 56.088 54.840 0.173 0.000 0.798 10 L CB -0.368 41.755 42.059 0.108 0.000 0.922 10 L HN 0.364 nan 8.230 nan 0.000 0.445 11 Q N -0.901 119.028 119.800 0.216 0.000 2.172 11 Q HA 0.239 4.578 4.340 -0.001 0.000 0.217 11 Q C 0.152 176.335 176.000 0.305 0.000 0.832 11 Q CA -0.217 55.731 55.803 0.242 0.000 1.010 11 Q CB 0.812 29.717 28.738 0.278 0.000 1.133 11 Q HN 0.142 nan 8.270 nan 0.000 0.489 12 R N -0.816 119.797 120.500 0.187 0.000 3.908 12 R HA -0.124 4.215 4.340 -0.001 0.000 0.381 12 R C -0.669 175.645 176.300 0.025 0.000 1.135 12 R CA 0.142 56.244 56.100 0.003 0.000 0.990 12 R CB -1.907 28.432 30.300 0.065 0.000 1.557 12 R HN 0.096 nan 8.270 nan 0.000 0.535 13 V N 2.267 122.084 119.914 -0.162 0.000 2.599 13 V HA -0.062 4.057 4.120 -0.001 0.000 0.300 13 V C 1.819 177.916 176.094 0.004 0.000 1.034 13 V CA 1.427 63.446 62.300 -0.469 0.000 1.115 13 V CB 0.721 32.399 31.823 -0.243 0.000 0.934 13 V HN 0.362 nan 8.190 nan 0.000 0.485 14 I N 2.165 122.699 120.570 -0.060 0.000 4.032 14 I HA 0.616 4.785 4.170 -0.001 0.000 0.313 14 I C 0.828 176.840 176.117 -0.174 0.000 1.272 14 I CA 0.417 61.757 61.300 0.067 0.000 1.307 14 I CB 0.656 38.752 38.000 0.160 0.000 1.155 14 I HN 0.598 nan 8.210 nan 0.000 0.431 15 G N 0.882 109.579 108.800 -0.171 0.000 2.659 15 G HA2 0.588 4.548 3.960 -0.001 0.000 0.296 15 G HA3 0.588 4.548 3.960 -0.001 0.000 0.296 15 G C -2.068 172.814 174.900 -0.029 0.000 1.369 15 G CA -0.475 44.531 45.100 -0.158 0.000 0.937 15 G HN 0.135 nan 8.290 nan 0.000 0.485 16 F N 0.669 120.499 119.950 -0.201 0.000 2.730 16 F HA 0.504 5.030 4.527 -0.001 0.000 0.335 16 F C 0.367 176.113 175.800 -0.089 0.000 1.212 16 F CA -0.387 57.545 58.000 -0.113 0.000 1.016 16 F CB 1.489 40.431 39.000 -0.096 0.000 1.290 16 F HN 0.735 nan 8.300 nan 0.000 0.495 17 E N 4.334 124.198 120.200 -0.560 0.000 2.358 17 E HA -0.283 4.066 4.350 -0.001 0.000 0.246 17 E C -0.057 176.383 176.600 -0.267 0.000 1.127 17 E CA 0.760 56.846 56.400 -0.522 0.000 0.726 17 E CB -0.907 28.320 29.700 -0.789 0.000 1.272 17 E HN 0.839 nan 8.360 nan 0.000 0.390 18 N N -0.577 118.016 118.700 -0.178 0.000 2.741 18 N HA -0.200 4.539 4.740 -0.001 0.000 0.251 18 N C -0.595 174.841 175.510 -0.124 0.000 1.112 18 N CA 2.001 54.979 53.050 -0.120 0.000 0.750 18 N CB -0.759 37.670 38.487 -0.098 0.000 1.119 18 N HN 0.622 nan 8.380 nan 0.000 0.561 19 Q N -0.661 119.051 119.800 -0.147 0.000 2.528 19 Q HA 0.604 4.943 4.340 -0.001 0.000 0.289 19 Q C -0.003 175.851 176.000 -0.243 0.000 1.091 19 Q CA -0.975 54.732 55.803 -0.159 0.000 0.797 19 Q CB 1.525 30.186 28.738 -0.129 0.000 1.466 19 Q HN 0.105 nan 8.270 nan 0.000 0.436 20 L N 1.772 122.792 121.223 -0.337 0.000 2.439 20 L HA 0.140 4.479 4.340 -0.001 0.000 0.269 20 L C -1.604 174.828 176.870 -0.729 0.000 1.179 20 L CA -1.246 53.188 54.840 -0.677 0.000 0.828 20 L CB 0.196 41.839 42.059 -0.692 0.000 1.106 20 L HN 0.502 nan 8.230 nan 0.000 0.467 21 P HA 0.014 nan 4.420 nan 0.000 0.240 21 P C -1.076 175.951 177.300 -0.455 0.000 1.190 21 P CA 0.354 63.054 63.100 -0.667 0.000 0.781 21 P CB 0.162 31.478 31.700 -0.641 0.000 0.931 22 W N -1.282 119.845 121.300 -0.289 0.000 2.799 22 W HA 0.617 5.276 4.660 -0.001 0.000 0.349 22 W C -0.640 175.860 176.519 -0.032 0.000 1.100 22 W CA -1.309 55.919 57.345 -0.196 0.000 1.174 22 W CB -0.109 29.105 29.460 -0.411 0.000 1.427 22 W HN -0.170 nan 8.180 nan 0.000 0.547 23 H N 2.293 121.478 119.070 0.191 0.000 2.597 23 H HA 0.584 5.140 4.556 -0.001 0.000 0.303 23 H C -1.408 173.998 175.328 0.129 0.000 1.057 23 H CA -0.826 55.296 56.048 0.123 0.000 1.261 23 H CB 1.046 30.855 29.762 0.078 0.000 1.397 23 H HN 0.565 nan 8.280 nan 0.000 0.461 24 L N 8.423 129.498 121.223 -0.247 0.000 2.440 24 L HA 0.336 4.676 4.340 -0.001 0.000 0.261 24 L C -2.351 174.370 176.870 -0.249 0.000 1.382 24 L CA -1.287 53.405 54.840 -0.247 0.000 0.871 24 L CB 1.604 43.537 42.059 -0.210 0.000 1.052 24 L HN 0.527 nan 8.230 nan 0.000 0.509 25 P HA -0.051 nan 4.420 nan 0.000 0.218 25 P C 0.915 178.176 177.300 -0.065 0.000 1.148 25 P CA 1.082 64.077 63.100 -0.175 0.000 0.822 25 P CB 0.285 31.897 31.700 -0.148 0.000 0.784 26 N N -0.486 118.179 118.700 -0.058 0.000 2.149 26 N HA -0.166 4.573 4.740 -0.001 0.000 0.188 26 N C 1.498 177.085 175.510 0.129 0.000 1.019 26 N CA 1.396 54.474 53.050 0.047 0.000 0.857 26 N CB -0.945 37.596 38.487 0.090 0.000 0.997 26 N HN 0.170 nan 8.380 nan 0.000 0.426 27 D N -0.270 120.158 120.400 0.047 0.000 2.162 27 D HA 0.050 4.689 4.640 -0.001 0.000 0.203 27 D C 1.858 178.239 176.300 0.136 0.000 0.967 27 D CA 0.476 54.579 54.000 0.172 0.000 0.840 27 D CB 0.112 40.929 40.800 0.027 0.000 0.972 27 D HN 0.159 nan 8.370 nan 0.000 0.482 28 L N 0.069 121.325 121.223 0.056 0.000 2.156 28 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 28 L C 2.485 179.371 176.870 0.026 0.000 1.095 28 L CA 0.736 55.600 54.840 0.040 0.000 0.770 28 L CB -0.379 41.693 42.059 0.021 0.000 0.914 28 L HN 0.001 nan 8.230 nan 0.000 0.439 29 K N -0.332 120.086 120.400 0.030 0.000 2.097 29 K HA -0.238 4.082 4.320 -0.001 0.000 0.205 29 K C 2.167 178.768 176.600 0.002 0.000 1.050 29 K CA 1.289 57.584 56.287 0.013 0.000 0.938 29 K CB -0.192 32.322 32.500 0.023 0.000 0.718 29 K HN 0.436 nan 8.250 nan 0.000 0.442 30 H N -0.109 118.899 119.070 -0.103 0.000 2.387 30 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 30 H C 1.891 177.088 175.328 -0.218 0.000 1.099 30 H CA 1.296 57.201 56.048 -0.239 0.000 1.315 30 H CB 0.334 29.893 29.762 -0.339 0.000 1.380 30 H HN 0.008 nan 8.280 nan 0.000 0.513 31 V N 0.933 120.737 119.914 -0.184 0.000 2.515 31 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 31 V C 2.540 178.477 176.094 -0.262 0.000 1.058 31 V CA 2.006 64.167 62.300 -0.231 0.000 1.064 31 V CB -0.363 31.464 31.823 0.006 0.000 0.675 31 V HN 0.344 nan 8.190 nan 0.000 0.461 32 K N 0.333 120.631 120.400 -0.171 0.000 1.995 32 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 32 K C 2.223 178.717 176.600 -0.176 0.000 1.041 32 K CA 1.512 57.714 56.287 -0.141 0.000 0.942 32 K CB -0.209 32.245 32.500 -0.076 0.000 0.731 32 K HN 0.214 nan 8.250 nan 0.000 0.439 33 K N 0.969 121.273 120.400 -0.160 0.000 2.071 33 K HA -0.210 4.110 4.320 -0.001 0.000 0.217 33 K C 1.880 178.337 176.600 -0.238 0.000 1.054 33 K CA 2.033 58.224 56.287 -0.161 0.000 0.937 33 K CB -0.449 31.970 32.500 -0.135 0.000 0.719 33 K HN 0.230 nan 8.250 nan 0.000 0.454 34 L N -0.159 120.806 121.223 -0.430 0.000 2.156 34 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 34 L C 2.241 178.698 176.870 -0.689 0.000 1.095 34 L CA 1.470 55.927 54.840 -0.638 0.000 0.770 34 L CB -0.220 41.227 42.059 -1.020 0.000 0.914 34 L HN 0.442 nan 8.230 nan 0.000 0.439 35 S N -3.414 111.931 115.700 -0.593 0.000 2.506 35 S HA 0.058 4.527 4.470 -0.001 0.000 0.219 35 S C 0.951 175.502 174.600 -0.081 0.000 1.031 35 S CA -0.326 57.558 58.200 -0.527 0.000 0.911 35 S CB -0.257 62.581 63.200 -0.602 0.000 0.812 35 S HN 0.160 nan 8.310 nan 0.000 0.497 36 T N 2.812 117.308 114.554 -0.098 0.000 2.866 36 T HA 0.437 4.786 4.350 -0.001 0.000 0.293 36 T C 1.299 175.930 174.700 -0.114 0.000 1.005 36 T CA 1.094 63.145 62.100 -0.082 0.000 1.162 36 T CB 0.204 69.021 68.868 -0.085 0.000 0.968 36 T HN 1.032 nan 8.240 nan 0.000 0.530 37 G N 2.312 111.009 108.800 -0.171 0.000 2.157 37 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.239 37 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.239 37 G C 0.115 174.737 174.900 -0.463 0.000 0.982 37 G CA -0.004 44.911 45.100 -0.309 0.000 0.650 37 G HN 0.797 nan 8.290 nan 0.000 0.527 38 H N -0.722 118.350 119.070 0.004 0.000 3.436 38 H HA 0.674 5.230 4.556 -0.001 0.000 0.312 38 H C -0.421 174.924 175.328 0.027 0.000 1.675 38 H CA 0.280 56.359 56.048 0.053 0.000 1.361 38 H CB 0.986 30.839 29.762 0.152 0.000 1.731 38 H HN 0.116 nan 8.280 nan 0.000 0.732 39 T N 2.412 117.094 114.554 0.214 0.000 2.807 39 T HA 0.446 4.795 4.350 -0.001 0.000 0.279 39 T C 0.106 174.866 174.700 0.098 0.000 0.993 39 T CA -0.720 61.435 62.100 0.092 0.000 0.970 39 T CB 0.664 69.569 68.868 0.061 0.000 0.950 39 T HN 0.160 nan 8.240 nan 0.000 0.441 40 L N 2.802 124.010 121.223 -0.026 0.000 2.289 40 L HA 0.645 4.985 4.340 -0.001 0.000 0.285 40 L C -0.307 176.548 176.870 -0.024 0.000 1.049 40 L CA -1.107 53.689 54.840 -0.074 0.000 0.804 40 L CB 0.960 42.773 42.059 -0.410 0.000 1.195 40 L HN 0.282 nan 8.230 nan 0.000 0.428 41 V N 4.764 124.700 119.914 0.035 0.000 2.398 41 V HA 0.505 4.624 4.120 -0.001 0.000 0.286 41 V C 0.247 176.382 176.094 0.069 0.000 1.026 41 V CA -0.423 61.884 62.300 0.013 0.000 0.868 41 V CB 1.390 33.201 31.823 -0.020 0.000 0.982 41 V HN 0.824 nan 8.190 nan 0.000 0.443 42 M N 3.303 122.933 119.600 0.051 0.000 2.644 42 M HA 0.848 5.328 4.480 -0.001 0.000 0.304 42 M C 0.243 176.539 176.300 -0.007 0.000 1.215 42 M CA -0.582 54.767 55.300 0.081 0.000 0.871 42 M CB 2.020 34.758 32.600 0.230 0.000 1.740 42 M HN 0.571 nan 8.290 nan 0.000 0.464 43 G N 0.918 109.701 108.800 -0.029 0.000 2.594 43 G HA2 0.142 4.102 3.960 -0.001 0.000 0.243 43 G HA3 0.142 4.102 3.960 -0.001 0.000 0.243 43 G C 0.530 175.438 174.900 0.013 0.000 1.229 43 G CA -0.479 44.599 45.100 -0.037 0.000 0.843 43 G HN 0.950 nan 8.290 nan 0.000 0.578 44 R N 0.599 121.089 120.500 -0.017 0.000 2.117 44 R HA -0.106 4.233 4.340 -0.001 0.000 0.243 44 R C 2.203 178.593 176.300 0.150 0.000 1.143 44 R CA 1.745 57.871 56.100 0.044 0.000 0.968 44 R CB -0.276 30.025 30.300 0.001 0.000 0.863 44 R HN 0.639 nan 8.270 nan 0.000 0.444 45 K N -0.902 119.547 120.400 0.081 0.000 2.062 45 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 45 K C 2.061 178.697 176.600 0.061 0.000 1.051 45 K CA 1.731 58.057 56.287 0.065 0.000 0.941 45 K CB -0.093 32.423 32.500 0.026 0.000 0.719 45 K HN 0.173 nan 8.250 nan 0.000 0.440 46 T N 1.247 115.839 114.554 0.064 0.000 2.788 46 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 46 T C 1.425 176.202 174.700 0.128 0.000 1.044 46 T CA 1.121 63.259 62.100 0.063 0.000 1.139 46 T CB -0.291 68.606 68.868 0.047 0.000 0.867 46 T HN 0.229 nan 8.240 nan 0.000 0.454 47 F N 1.827 121.815 119.950 0.063 0.000 2.134 47 F HA -0.085 4.441 4.527 -0.001 0.000 0.299 47 F C 2.321 178.173 175.800 0.086 0.000 1.097 47 F CA 1.300 59.357 58.000 0.096 0.000 1.264 47 F CB -0.065 39.008 39.000 0.120 0.000 1.001 47 F HN 0.039 nan 8.300 nan 0.000 0.479 48 E N 0.067 120.267 120.200 -0.001 0.000 2.160 48 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 48 E C 2.269 178.780 176.600 -0.150 0.000 0.991 48 E CA 1.546 57.887 56.400 -0.098 0.000 0.810 48 E CB -0.237 29.483 29.700 0.033 0.000 0.742 48 E HN 0.356 nan 8.360 nan 0.000 0.466 49 S N 0.047 115.687 115.700 -0.100 0.000 2.371 49 S HA -0.073 4.396 4.470 -0.001 0.000 0.224 49 S C 1.937 176.467 174.600 -0.116 0.000 1.029 49 S CA 1.133 59.277 58.200 -0.094 0.000 0.978 49 S CB -0.231 62.929 63.200 -0.066 0.000 0.833 49 S HN 0.495 nan 8.310 nan 0.000 0.466 50 I N -0.634 119.858 120.570 -0.130 0.000 2.716 50 I HA 0.181 4.350 4.170 -0.001 0.000 0.259 50 I C 1.713 177.697 176.117 -0.223 0.000 1.172 50 I CA 1.636 62.871 61.300 -0.108 0.000 1.478 50 I CB -1.002 37.010 38.000 0.020 0.000 1.104 50 I HN 0.450 nan 8.210 nan 0.000 0.439 51 G N 2.418 110.940 108.800 -0.463 0.000 2.363 51 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.238 51 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.238 51 G C 0.365 174.980 174.900 -0.474 0.000 1.062 51 G CA 0.588 45.411 45.100 -0.462 0.000 0.629 51 G HN 0.796 nan 8.290 nan 0.000 0.514 52 K N 0.112 120.324 120.400 -0.315 0.000 2.480 52 K HA 0.675 4.995 4.320 -0.001 0.000 0.258 52 K C -3.362 173.298 176.600 0.101 0.000 0.990 52 K CA -2.062 54.181 56.287 -0.072 0.000 0.857 52 K CB 2.306 34.796 32.500 -0.016 0.000 1.384 52 K HN 0.003 nan 8.250 nan 0.000 0.446 53 P HA 0.014 nan 4.420 nan 0.000 0.266 53 P C -0.670 176.679 177.300 0.081 0.000 1.193 53 P CA 0.022 63.242 63.100 0.201 0.000 0.770 53 P CB 0.335 32.115 31.700 0.134 0.000 0.836 54 L N 5.154 126.399 121.223 0.036 0.000 2.290 54 L HA 0.325 4.664 4.340 -0.001 0.000 0.284 54 L C -1.831 175.020 176.870 -0.033 0.000 1.078 54 L CA -2.194 52.636 54.840 -0.017 0.000 0.815 54 L CB 0.746 42.760 42.059 -0.075 0.000 1.162 54 L HN 0.231 nan 8.230 nan 0.000 0.435 55 P HA 0.008 nan 4.420 nan 0.000 0.266 55 P C -0.370 176.902 177.300 -0.046 0.000 1.195 55 P CA 0.214 63.297 63.100 -0.029 0.000 0.768 55 P CB 0.402 32.089 31.700 -0.023 0.000 0.838 56 N N -1.137 117.536 118.700 -0.045 0.000 2.925 56 N HA -0.176 4.564 4.740 -0.001 0.000 0.244 56 N C 0.157 175.625 175.510 -0.071 0.000 1.000 56 N CA 0.694 53.712 53.050 -0.055 0.000 0.895 56 N CB -0.762 37.693 38.487 -0.054 0.000 1.119 56 N HN 0.644 nan 8.380 nan 0.000 0.569 57 R N -0.030 120.429 120.500 -0.069 0.000 2.831 57 R HA 0.520 4.860 4.340 -0.001 0.000 0.266 57 R C -1.007 175.260 176.300 -0.055 0.000 1.051 57 R CA -0.995 55.064 56.100 -0.069 0.000 0.943 57 R CB 1.353 31.603 30.300 -0.083 0.000 1.228 57 R HN 0.109 nan 8.270 nan 0.000 0.467 58 R N 1.279 121.755 120.500 -0.040 0.000 2.349 58 R HA 0.293 4.632 4.340 -0.001 0.000 0.299 58 R C -1.017 175.252 176.300 -0.051 0.000 1.027 58 R CA -0.339 55.740 56.100 -0.035 0.000 0.958 58 R CB 0.815 31.103 30.300 -0.020 0.000 1.047 58 R HN 0.690 nan 8.270 nan 0.000 0.468 59 N N 3.363 122.034 118.700 -0.050 0.000 2.372 59 N HA 0.279 5.018 4.740 -0.001 0.000 0.285 59 N C -1.477 173.991 175.510 -0.070 0.000 1.008 59 N CA -0.628 52.387 53.050 -0.058 0.000 0.880 59 N CB 2.453 40.930 38.487 -0.018 0.000 1.239 59 N HN 0.209 nan 8.380 nan 0.000 0.484 60 V N 2.435 122.300 119.914 -0.083 0.000 2.531 60 V HA 0.344 4.463 4.120 -0.001 0.000 0.301 60 V C -0.136 175.867 176.094 -0.151 0.000 1.034 60 V CA -0.749 61.482 62.300 -0.116 0.000 0.865 60 V CB 2.161 33.926 31.823 -0.097 0.000 0.995 60 V HN 0.318 nan 8.190 nan 0.000 0.424 61 V N 5.809 125.571 119.914 -0.253 0.000 2.417 61 V HA 0.449 4.568 4.120 -0.001 0.000 0.291 61 V C -0.343 175.527 176.094 -0.373 0.000 1.024 61 V CA -0.605 61.497 62.300 -0.331 0.000 0.861 61 V CB 1.753 33.234 31.823 -0.570 0.000 0.985 61 V HN 0.710 nan 8.190 nan 0.000 0.436 62 L N 5.893 126.960 121.223 -0.260 0.000 2.290 62 L HA 0.808 5.147 4.340 -0.001 0.000 0.284 62 L C -0.104 176.635 176.870 -0.218 0.000 1.078 62 L CA 1.157 55.859 54.840 -0.229 0.000 0.815 62 L CB 1.319 43.289 42.059 -0.149 0.000 1.162 62 L HN 0.785 nan 8.230 nan 0.000 0.435 63 T N 1.543 115.985 114.554 -0.186 0.000 2.885 63 T HA 0.355 4.704 4.350 -0.001 0.000 0.322 63 T C 0.446 175.208 174.700 0.104 0.000 1.387 63 T CA 0.093 62.121 62.100 -0.121 0.000 1.041 63 T CB 1.225 69.889 68.868 -0.338 0.000 1.287 63 T HN 0.752 nan 8.240 nan 0.000 0.491 64 S N 1.411 117.141 115.700 0.049 0.000 2.535 64 S HA 0.191 4.660 4.470 -0.001 0.000 0.214 64 S C 0.374 174.930 174.600 -0.073 0.000 0.980 64 S CA 0.012 58.213 58.200 0.002 0.000 0.907 64 S CB -0.052 63.132 63.200 -0.026 0.000 0.790 64 S HN 0.687 nan 8.310 nan 0.000 0.510 65 D N 3.275 123.693 120.400 0.029 0.000 2.346 65 D HA 0.155 4.794 4.640 -0.001 0.000 0.260 65 D C 1.285 177.653 176.300 0.113 0.000 1.252 65 D CA 0.435 54.475 54.000 0.067 0.000 0.895 65 D CB 1.270 42.168 40.800 0.163 0.000 1.097 65 D HN 0.335 nan 8.370 nan 0.000 0.489 66 T N -0.173 114.361 114.554 -0.032 0.000 3.148 66 T HA 0.012 4.361 4.350 -0.001 0.000 0.253 66 T C 1.403 176.171 174.700 0.114 0.000 1.134 66 T CA 0.063 62.155 62.100 -0.013 0.000 1.051 66 T CB 0.063 68.838 68.868 -0.156 0.000 0.959 66 T HN 0.133 nan 8.240 nan 0.000 0.525 67 S N 0.358 116.130 115.700 0.120 0.000 2.548 67 S HA 0.323 4.793 4.470 -0.001 0.000 0.215 67 S C 0.119 174.793 174.600 0.123 0.000 0.976 67 S CA -0.759 57.498 58.200 0.096 0.000 0.908 67 S CB -0.431 62.803 63.200 0.057 0.000 0.781 67 S HN 0.653 nan 8.310 nan 0.000 0.519 68 F N 4.036 124.012 119.950 0.043 0.000 2.518 68 F HA 0.176 4.702 4.527 -0.001 0.000 0.375 68 F C 0.309 176.109 175.800 -0.001 0.000 1.097 68 F CA 0.046 58.061 58.000 0.024 0.000 1.108 68 F CB 0.073 39.092 39.000 0.031 0.000 1.078 68 F HN -0.018 nan 8.300 nan 0.000 0.564 69 N N 5.835 124.418 118.700 -0.194 0.000 2.607 69 N HA 0.260 4.999 4.740 -0.001 0.000 0.271 69 N C -1.751 173.610 175.510 -0.249 0.000 1.142 69 N CA -0.338 52.643 53.050 -0.116 0.000 0.810 69 N CB 1.152 39.619 38.487 -0.034 0.000 1.306 69 N HN 0.242 nan 8.380 nan 0.000 0.536 70 V N 1.374 121.107 119.914 -0.301 0.000 2.532 70 V HA 0.366 4.485 4.120 -0.001 0.000 0.295 70 V C 0.529 176.575 176.094 -0.079 0.000 1.041 70 V CA -0.871 61.288 62.300 -0.234 0.000 0.926 70 V CB 1.610 33.254 31.823 -0.300 0.000 0.992 70 V HN 0.434 nan 8.190 nan 0.000 0.457 71 E N 2.797 122.974 120.200 -0.038 0.000 2.491 71 E HA 0.306 4.655 4.350 -0.001 0.000 0.250 71 E C 1.081 177.688 176.600 0.010 0.000 1.061 71 E CA 1.057 57.451 56.400 -0.010 0.000 0.942 71 E CB -0.001 29.698 29.700 -0.001 0.000 0.957 71 E HN 1.029 nan 8.360 nan 0.000 0.480 72 G N 2.589 111.389 108.800 0.000 0.000 2.136 72 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.242 72 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.242 72 G C 0.090 174.992 174.900 0.004 0.000 0.989 72 G CA 0.223 45.325 45.100 0.005 0.000 0.682 72 G HN 0.431 nan 8.290 nan 0.000 0.522 73 V N 0.488 120.395 119.914 -0.012 0.000 2.630 73 V HA 0.608 4.728 4.120 -0.001 0.000 0.305 73 V C -0.483 175.590 176.094 -0.034 0.000 1.046 73 V CA -0.979 61.294 62.300 -0.046 0.000 0.934 73 V CB 1.955 33.700 31.823 -0.131 0.000 1.003 73 V HN 0.204 nan 8.190 nan 0.000 0.451 74 D N 2.138 122.501 120.400 -0.063 0.000 2.303 74 D HA 0.365 5.004 4.640 -0.001 0.000 0.236 74 D C -0.333 175.888 176.300 -0.132 0.000 1.068 74 D CA -0.102 53.855 54.000 -0.072 0.000 0.830 74 D CB 2.107 42.864 40.800 -0.071 0.000 1.109 74 D HN 0.301 nan 8.370 nan 0.000 0.496 75 V N 3.350 123.183 119.914 -0.136 0.000 2.732 75 V HA 0.548 4.667 4.120 -0.001 0.000 0.297 75 V C -0.067 175.798 176.094 -0.381 0.000 1.060 75 V CA -0.102 62.018 62.300 -0.300 0.000 1.038 75 V CB 0.729 32.409 31.823 -0.238 0.000 1.003 75 V HN 0.505 nan 8.190 nan 0.000 0.481 76 I N 2.972 123.250 120.570 -0.487 0.000 2.994 76 I HA 0.600 4.770 4.170 -0.001 0.000 0.306 76 I C -0.290 175.522 176.117 -0.509 0.000 1.195 76 I CA -0.663 60.354 61.300 -0.471 0.000 1.001 76 I CB 2.304 40.156 38.000 -0.247 0.000 1.244 76 I HN 0.535 nan 8.210 nan 0.000 0.437 77 H N 1.408 120.420 119.070 -0.097 0.000 3.058 77 H HA 0.372 4.927 4.556 -0.001 0.000 0.266 77 H C -0.449 174.838 175.328 -0.069 0.000 1.135 77 H CA 0.087 56.084 56.048 -0.085 0.000 1.174 77 H CB 0.670 30.396 29.762 -0.059 0.000 1.581 77 H HN 0.757 nan 8.280 nan 0.000 0.553 78 S N -0.180 115.525 115.700 0.009 0.000 2.564 78 S HA 0.287 4.756 4.470 -0.001 0.000 0.274 78 S C 0.861 175.417 174.600 -0.074 0.000 1.124 78 S CA -0.746 57.446 58.200 -0.014 0.000 0.869 78 S CB 1.706 64.911 63.200 0.009 0.000 1.105 78 S HN -0.189 nan 8.310 nan 0.000 0.472 79 I N 1.354 121.878 120.570 -0.075 0.000 2.236 79 I HA -0.156 4.013 4.170 -0.001 0.000 0.249 79 I C 2.338 178.296 176.117 -0.265 0.000 1.102 79 I CA 1.591 62.801 61.300 -0.151 0.000 1.365 79 I CB -1.319 36.638 38.000 -0.073 0.000 1.051 79 I HN 0.745 nan 8.210 nan 0.000 0.420 80 E N 0.461 120.602 120.200 -0.099 0.000 2.265 80 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 80 E C 1.577 178.138 176.600 -0.066 0.000 0.996 80 E CA 0.771 57.170 56.400 -0.001 0.000 0.832 80 E CB -0.258 29.502 29.700 0.100 0.000 0.756 80 E HN 0.531 nan 8.360 nan 0.000 0.491 81 D N 0.175 120.508 120.400 -0.111 0.000 2.317 81 D HA -0.023 4.616 4.640 -0.001 0.000 0.211 81 D C 1.930 178.156 176.300 -0.123 0.000 0.966 81 D CA 0.233 54.183 54.000 -0.083 0.000 0.876 81 D CB 0.048 40.794 40.800 -0.089 0.000 0.927 81 D HN 0.246 nan 8.370 nan 0.000 0.519 82 I N 0.182 120.597 120.570 -0.257 0.000 2.315 82 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 82 I C 1.571 177.596 176.117 -0.154 0.000 1.117 82 I CA 0.885 62.028 61.300 -0.262 0.000 1.404 82 I CB -0.137 37.617 38.000 -0.409 0.000 1.071 82 I HN -0.025 nan 8.210 nan 0.000 0.419 83 Y N 0.359 120.660 120.300 0.003 0.000 2.583 83 Y HA -0.086 4.463 4.550 -0.000 0.000 0.293 83 Y C 2.179 178.080 175.900 0.002 0.000 1.157 83 Y CA 0.463 58.566 58.100 0.005 0.000 1.315 83 Y CB -0.574 37.890 38.460 0.006 0.000 1.021 83 Y HN 0.246 nan 8.280 nan 0.000 0.536 84 Q N -0.524 119.342 119.800 0.110 0.000 2.352 84 Q HA 0.203 4.542 4.340 -0.001 0.000 0.212 84 Q C -0.001 176.022 176.000 0.038 0.000 0.888 84 Q CA -0.069 55.775 55.803 0.068 0.000 0.934 84 Q CB 0.371 29.138 28.738 0.047 0.000 1.093 84 Q HN 0.331 nan 8.270 nan 0.000 0.523 85 L N 2.964 124.201 121.223 0.023 0.000 2.499 85 L HA 0.096 4.435 4.340 -0.001 0.000 0.273 85 L C -1.944 174.943 176.870 0.029 0.000 1.195 85 L CA -1.520 53.328 54.840 0.014 0.000 0.882 85 L CB -0.161 41.898 42.059 -0.000 0.000 1.133 85 L HN -0.055 nan 8.230 nan 0.000 0.483 86 P HA 0.184 nan 4.420 nan 0.000 0.264 86 P C 0.446 177.776 177.300 0.050 0.000 1.193 86 P CA 0.682 63.802 63.100 0.033 0.000 0.763 86 P CB 0.759 32.475 31.700 0.027 0.000 0.810 87 G N 1.925 110.758 108.800 0.055 0.000 2.445 87 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.212 87 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.212 87 G C -1.012 173.947 174.900 0.097 0.000 1.217 87 G CA -0.572 44.581 45.100 0.088 0.000 1.002 87 G HN 0.774 nan 8.290 nan 0.000 0.574 88 H N -0.130 118.950 119.070 0.016 0.000 2.761 88 H HA 0.538 5.093 4.556 -0.001 0.000 0.284 88 H C -0.267 174.904 175.328 -0.262 0.000 1.105 88 H CA -0.591 55.349 56.048 -0.181 0.000 1.352 88 H CB 0.588 30.144 29.762 -0.343 0.000 1.423 88 H HN 0.377 nan 8.280 nan 0.000 0.464 89 V N 7.222 127.132 119.914 -0.006 0.000 2.370 89 V HA 0.140 4.259 4.120 -0.001 0.000 0.279 89 V C -0.545 175.426 176.094 -0.206 0.000 1.029 89 V CA -0.394 61.867 62.300 -0.064 0.000 0.870 89 V CB 0.669 32.500 31.823 0.013 0.000 0.984 89 V HN 0.609 nan 8.190 nan 0.000 0.451 90 F N 5.215 125.181 119.950 0.027 0.000 2.404 90 F HA 0.487 5.013 4.527 -0.001 0.000 0.354 90 F C 0.355 176.237 175.800 0.137 0.000 1.122 90 F CA -0.872 57.170 58.000 0.070 0.000 1.080 90 F CB 1.077 40.069 39.000 -0.014 0.000 1.131 90 F HN 0.210 nan 8.300 nan 0.000 0.471 91 I N 4.799 125.567 120.570 0.330 0.000 2.505 91 I HA -0.078 4.091 4.170 -0.001 0.000 0.287 91 I C 0.516 176.868 176.117 0.393 0.000 1.104 91 I CA 0.447 61.916 61.300 0.281 0.000 1.387 91 I CB -0.504 37.634 38.000 0.230 0.000 1.404 91 I HN 0.721 nan 8.210 nan 0.000 0.528 92 F N 4.366 124.367 119.950 0.086 0.000 2.706 92 F HA 0.484 5.011 4.527 -0.002 0.000 0.308 92 F C 0.966 176.794 175.800 0.046 0.000 1.095 92 F CA 0.425 58.490 58.000 0.108 0.000 1.244 92 F CB 0.874 39.915 39.000 0.068 0.000 1.063 92 F HN 0.590 nan 8.300 nan 0.000 0.582 93 G N 0.161 108.850 108.800 -0.186 0.000 2.326 93 G HA2 0.346 4.305 3.960 -0.001 0.000 0.413 93 G HA3 0.346 4.305 3.960 -0.001 0.000 0.413 93 G C -0.825 173.876 174.900 -0.330 0.000 1.444 93 G CA -0.532 44.285 45.100 -0.472 0.000 1.002 93 G HN 0.446 nan 8.290 nan 0.000 0.649 94 G N -1.369 107.240 108.800 -0.318 0.000 3.247 94 G HA2 0.592 4.551 3.960 -0.001 0.000 0.199 94 G HA3 0.592 4.551 3.960 -0.001 0.000 0.199 94 G C 1.023 175.836 174.900 -0.146 0.000 1.172 94 G CA 1.013 45.978 45.100 -0.225 0.000 0.844 94 G HN 1.046 nan 8.290 nan 0.000 0.619 95 Q N -0.636 119.243 119.800 0.133 0.000 2.096 95 Q HA -0.240 4.099 4.340 -0.001 0.000 0.208 95 Q C 2.350 178.424 176.000 0.123 0.000 0.993 95 Q CA 3.511 59.460 55.803 0.244 0.000 0.862 95 Q CB -0.627 28.230 28.738 0.198 0.000 0.915 95 Q HN 0.629 nan 8.270 nan 0.000 0.416 96 T N -1.014 113.559 114.554 0.032 0.000 2.857 96 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 96 T C 1.969 176.656 174.700 -0.022 0.000 1.048 96 T CA 0.731 62.839 62.100 0.013 0.000 1.139 96 T CB -0.170 68.700 68.868 0.004 0.000 0.874 96 T HN 0.251 nan 8.240 nan 0.000 0.455 97 L N 0.013 121.173 121.223 -0.105 0.000 2.042 97 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 97 L C 2.540 179.373 176.870 -0.062 0.000 1.076 97 L CA 1.933 56.687 54.840 -0.143 0.000 0.749 97 L CB -1.448 40.443 42.059 -0.280 0.000 0.893 97 L HN 0.334 nan 8.230 nan 0.000 0.432 98 Y N 0.587 120.919 120.300 0.053 0.000 2.163 98 Y HA -0.184 4.365 4.550 -0.002 0.000 0.288 98 Y C 2.632 178.490 175.900 -0.071 0.000 1.136 98 Y CA 0.928 59.044 58.100 0.028 0.000 1.147 98 Y CB -0.643 37.856 38.460 0.064 0.000 0.987 98 Y HN 0.328 nan 8.280 nan 0.000 0.509 99 E N 0.212 120.462 120.200 0.082 0.000 2.070 99 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 99 E C 1.874 178.494 176.600 0.034 0.000 1.004 99 E CA 1.771 58.182 56.400 0.018 0.000 0.805 99 E CB -0.330 29.384 29.700 0.023 0.000 0.744 99 E HN 0.630 nan 8.360 nan 0.000 0.451 100 E N -0.122 120.101 120.200 0.039 0.000 2.204 100 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 100 E C 1.724 178.368 176.600 0.074 0.000 0.989 100 E CA 0.713 57.139 56.400 0.044 0.000 0.824 100 E CB 0.088 29.800 29.700 0.021 0.000 0.756 100 E HN 0.205 nan 8.360 nan 0.000 0.477 101 M N -0.157 119.498 119.600 0.092 0.000 2.414 101 M HA 0.159 4.638 4.480 -0.001 0.000 0.251 101 M C 1.946 178.348 176.300 0.169 0.000 1.116 101 M CA 0.222 55.603 55.300 0.134 0.000 1.056 101 M CB 0.122 32.800 32.600 0.131 0.000 1.388 101 M HN 0.105 nan 8.290 nan 0.000 0.487 102 I N 0.585 121.237 120.570 0.137 0.000 2.928 102 I HA -0.194 3.976 4.170 -0.001 0.000 0.266 102 I C 0.681 176.936 176.117 0.230 0.000 1.234 102 I CA 1.144 62.536 61.300 0.153 0.000 1.483 102 I CB 0.130 38.140 38.000 0.017 0.000 1.097 102 I HN 0.081 nan 8.210 nan 0.000 0.455 103 D N 0.765 121.267 120.400 0.170 0.000 2.340 103 D HA 0.022 4.661 4.640 -0.001 0.000 0.217 103 D C 1.353 177.731 176.300 0.131 0.000 1.081 103 D CA 0.302 54.390 54.000 0.148 0.000 0.842 103 D CB 0.318 41.173 40.800 0.092 0.000 0.934 103 D HN 0.358 nan 8.370 nan 0.000 0.511 104 K N 0.234 120.738 120.400 0.173 0.000 2.391 104 K HA 0.130 4.449 4.320 -0.001 0.000 0.197 104 K C 0.950 177.662 176.600 0.187 0.000 1.087 104 K CA 0.128 56.516 56.287 0.167 0.000 1.012 104 K CB 1.260 33.917 32.500 0.261 0.000 0.925 104 K HN 0.051 nan 8.250 nan 0.000 0.547 105 V N 0.475 120.531 119.914 0.237 0.000 2.785 105 V HA 0.210 4.330 4.120 -0.001 0.000 0.300 105 V C 0.869 177.118 176.094 0.259 0.000 1.062 105 V CA -0.470 61.980 62.300 0.249 0.000 1.029 105 V CB 1.155 33.143 31.823 0.274 0.000 1.024 105 V HN -0.027 nan 8.190 nan 0.000 0.477 106 D N 2.029 122.547 120.400 0.196 0.000 2.123 106 D HA -0.013 4.627 4.640 -0.001 0.000 0.200 106 D C 0.359 176.824 176.300 0.276 0.000 0.976 106 D CA 1.876 55.969 54.000 0.155 0.000 0.831 106 D CB 0.120 40.971 40.800 0.086 0.000 0.974 106 D HN 0.994 nan 8.370 nan 0.000 0.469 107 D N -1.072 119.526 120.400 0.330 0.000 2.665 107 D HA 0.374 5.014 4.640 -0.001 0.000 0.287 107 D C -0.888 175.499 176.300 0.145 0.000 1.266 107 D CA -0.665 53.528 54.000 0.321 0.000 0.830 107 D CB 1.163 42.082 40.800 0.198 0.000 1.356 107 D HN -0.171 nan 8.370 nan 0.000 0.437 108 M N 0.306 119.863 119.600 -0.071 0.000 2.267 108 M HA 0.313 4.792 4.480 -0.001 0.000 0.289 108 M C -1.625 174.600 176.300 -0.125 0.000 1.043 108 M CA -0.686 54.532 55.300 -0.137 0.000 0.928 108 M CB 2.564 34.879 32.600 -0.474 0.000 1.613 108 M HN 0.274 nan 8.290 nan 0.000 0.450 109 Y N 3.924 124.319 120.300 0.159 0.000 2.518 109 Y HA 0.520 5.069 4.550 -0.001 0.000 0.344 109 Y C -0.107 175.815 175.900 0.035 0.000 0.982 109 Y CA -0.271 57.915 58.100 0.144 0.000 1.234 109 Y CB 0.330 38.855 38.460 0.108 0.000 1.114 109 Y HN 0.502 nan 8.280 nan 0.000 0.515 110 I N 3.073 123.694 120.570 0.084 0.000 2.412 110 I HA 0.303 4.472 4.170 -0.001 0.000 0.296 110 I C -0.271 175.856 176.117 0.018 0.000 0.987 110 I CA -0.698 60.540 61.300 -0.104 0.000 1.180 110 I CB 1.838 39.677 38.000 -0.269 0.000 1.340 110 I HN 0.438 nan 8.210 nan 0.000 0.455 111 T N 5.375 119.901 114.554 -0.047 0.000 2.733 111 T HA 0.294 4.643 4.350 -0.001 0.000 0.294 111 T C -0.012 174.454 174.700 -0.390 0.000 0.956 111 T CA -0.507 61.509 62.100 -0.141 0.000 0.987 111 T CB 0.951 69.760 68.868 -0.098 0.000 0.920 111 T HN 0.195 nan 8.240 nan 0.000 0.470 112 V N 5.590 125.278 119.914 -0.377 0.000 2.389 112 V HA 0.183 4.302 4.120 -0.001 0.000 0.264 112 V C 0.537 176.415 176.094 -0.360 0.000 1.049 112 V CA -0.737 61.304 62.300 -0.431 0.000 0.932 112 V CB -0.078 31.595 31.823 -0.250 0.000 1.011 112 V HN 0.748 nan 8.190 nan 0.000 0.475 113 I N 4.965 125.259 120.570 -0.460 0.000 2.347 113 I HA 0.173 4.343 4.170 -0.001 0.000 0.294 113 I C 0.930 176.934 176.117 -0.188 0.000 1.090 113 I CA -0.025 61.000 61.300 -0.458 0.000 1.314 113 I CB 0.537 37.933 38.000 -1.007 0.000 1.423 113 I HN 0.606 nan 8.210 nan 0.000 0.503 114 E N 6.147 126.280 120.200 -0.112 0.000 2.614 114 E HA 0.280 4.629 4.350 -0.001 0.000 0.321 114 E C 0.637 177.243 176.600 0.010 0.000 1.354 114 E CA -0.066 56.308 56.400 -0.043 0.000 1.469 114 E CB 0.265 29.929 29.700 -0.060 0.000 1.197 114 E HN 0.817 nan 8.360 nan 0.000 0.497 115 G N 0.442 109.291 108.800 0.082 0.000 0.000 115 G HA2 0.553 4.512 3.960 -0.001 0.000 0.000 115 G HA3 0.553 4.512 3.960 -0.001 0.000 0.000 115 G C -1.008 173.948 174.900 0.092 0.000 0.000 115 G CA -0.799 44.341 45.100 0.066 0.000 0.000 115 G HN 0.030 nan 8.290 nan 0.000 0.000 116 K N 0.527 120.867 120.400 -0.099 0.000 2.535 116 K HA 0.461 4.781 4.320 -0.001 0.000 0.253 116 K C -1.492 174.998 176.600 -0.184 0.000 0.953 116 K CA -0.286 55.998 56.287 -0.005 0.000 0.863 116 K CB 1.904 34.400 32.500 -0.007 0.000 1.111 116 K HN 0.321 nan 8.250 nan 0.000 0.431 117 F N 1.338 121.331 119.950 0.071 0.000 2.509 117 F HA 0.449 4.976 4.527 -0.001 0.000 0.334 117 F C 0.869 176.645 175.800 -0.040 0.000 1.060 117 F CA -1.184 56.838 58.000 0.037 0.000 0.997 117 F CB 1.043 40.121 39.000 0.129 0.000 1.271 117 F HN 0.263 nan 8.300 nan 0.000 0.488 118 R N 0.812 121.324 120.500 0.020 0.000 2.265 118 R HA 0.678 5.017 4.340 -0.001 0.000 0.314 118 R C -0.318 175.885 176.300 -0.162 0.000 1.053 118 R CA -0.489 55.526 56.100 -0.141 0.000 0.931 118 R CB 0.445 30.521 30.300 -0.372 0.000 1.024 118 R HN 0.751 nan 8.270 nan 0.000 0.457 119 G N 1.038 109.839 108.800 0.000 0.000 2.600 119 G HA2 0.329 4.288 3.960 -0.001 0.000 0.303 119 G HA3 0.329 4.288 3.960 -0.001 0.000 0.303 119 G C -0.645 174.427 174.900 0.286 0.000 1.253 119 G CA -0.777 44.371 45.100 0.081 0.000 0.974 119 G HN 0.721 nan 8.290 nan 0.000 0.483 120 D N -1.975 118.612 120.400 0.311 0.000 2.500 120 D HA 0.155 4.794 4.640 -0.001 0.000 0.217 120 D C 0.745 177.202 176.300 0.262 0.000 1.159 120 D CA 0.175 54.352 54.000 0.295 0.000 0.828 120 D CB 0.502 41.425 40.800 0.205 0.000 1.039 120 D HN 0.497 nan 8.370 nan 0.000 0.512 121 T N -2.496 112.161 114.554 0.171 0.000 2.900 121 T HA 0.710 5.059 4.350 -0.001 0.000 0.295 121 T C -0.874 173.874 174.700 0.079 0.000 1.044 121 T CA -0.792 61.427 62.100 0.197 0.000 0.995 121 T CB 1.599 70.534 68.868 0.112 0.000 1.072 121 T HN -0.045 nan 8.240 nan 0.000 0.473 122 F N 0.695 120.730 119.950 0.143 0.000 2.599 122 F HA 0.663 5.189 4.527 -0.002 0.000 0.311 122 F C -0.584 175.330 175.800 0.189 0.000 1.076 122 F CA -1.430 56.662 58.000 0.154 0.000 0.937 122 F CB 2.020 41.081 39.000 0.102 0.000 1.282 122 F HN 0.704 nan 8.300 nan 0.000 0.460 123 F N 4.307 124.361 119.950 0.173 0.000 2.396 123 F HA 0.524 5.050 4.527 -0.002 0.000 0.343 123 F C -2.224 173.633 175.800 0.095 0.000 1.104 123 F CA -2.700 55.333 58.000 0.055 0.000 1.161 123 F CB 0.780 39.705 39.000 -0.125 0.000 1.146 123 F HN 0.146 nan 8.300 nan 0.000 0.522 124 P HA 0.047 nan 4.420 nan 0.000 0.264 124 P C -2.592 174.651 177.300 -0.095 0.000 1.183 124 P CA -0.545 62.383 63.100 -0.287 0.000 0.763 124 P CB -0.161 31.296 31.700 -0.405 0.000 0.807 125 P HA 0.032 nan 4.420 nan 0.000 0.265 125 P C -0.931 176.450 177.300 0.135 0.000 1.193 125 P CA 0.573 63.707 63.100 0.056 0.000 0.765 125 P CB -0.056 31.647 31.700 0.004 0.000 0.823 126 Y N -0.837 119.450 120.300 -0.022 0.000 2.669 126 Y HA 0.842 5.391 4.550 -0.002 0.000 0.335 126 Y C -0.635 175.263 175.900 -0.004 0.000 1.116 126 Y CA -1.263 56.842 58.100 0.009 0.000 1.081 126 Y CB 1.186 39.634 38.460 -0.021 0.000 1.297 126 Y HN 0.271 nan 8.280 nan 0.000 0.484 127 T N 0.805 115.449 114.554 0.151 0.000 2.879 127 T HA 0.373 4.722 4.350 -0.001 0.000 0.290 127 T C -0.577 174.249 174.700 0.209 0.000 0.993 127 T CA -0.510 61.632 62.100 0.070 0.000 0.975 127 T CB 0.384 69.315 68.868 0.105 0.000 0.981 127 T HN 0.610 nan 8.240 nan 0.000 0.439 128 F N 2.042 122.115 119.950 0.204 0.000 2.604 128 F HA 0.156 4.682 4.527 -0.002 0.000 0.298 128 F C 2.258 178.170 175.800 0.186 0.000 1.131 128 F CA 0.570 58.721 58.000 0.253 0.000 1.457 128 F CB -0.034 39.055 39.000 0.149 0.000 1.095 128 F HN 0.704 nan 8.300 nan 0.000 0.574 129 E N -0.011 120.358 120.200 0.282 0.000 2.273 129 E HA -0.224 4.125 4.350 -0.001 0.000 0.198 129 E C 1.088 177.740 176.600 0.088 0.000 1.002 129 E CA 1.312 57.804 56.400 0.154 0.000 0.828 129 E CB -0.035 29.726 29.700 0.103 0.000 0.747 129 E HN 0.370 nan 8.360 nan 0.000 0.491 130 D N -1.944 118.511 120.400 0.093 0.000 2.389 130 D HA 0.048 4.687 4.640 -0.001 0.000 0.206 130 D C -0.625 175.431 176.300 -0.406 0.000 1.055 130 D CA 0.335 54.226 54.000 -0.181 0.000 0.856 130 D CB 0.313 40.979 40.800 -0.223 0.000 0.957 130 D HN 0.094 nan 8.370 nan 0.000 0.509 131 W N 1.400 122.768 121.300 0.114 0.000 2.900 131 W HA 0.282 4.942 4.660 0.000 0.000 0.336 131 W C -0.275 176.348 176.519 0.174 0.000 1.064 131 W CA -0.916 56.498 57.345 0.115 0.000 1.237 131 W CB 1.626 31.148 29.460 0.102 0.000 1.391 131 W HN -0.328 nan 8.180 nan 0.000 0.468 132 E N 2.117 122.511 120.200 0.324 0.000 2.166 132 E HA 0.494 4.843 4.350 -0.001 0.000 0.275 132 E C -1.127 175.581 176.600 0.179 0.000 0.941 132 E CA -0.644 55.879 56.400 0.205 0.000 0.784 132 E CB 1.541 31.294 29.700 0.089 0.000 1.115 132 E HN 0.269 nan 8.360 nan 0.000 0.399 133 V N 5.019 125.026 119.914 0.155 0.000 2.352 133 V HA 0.121 4.240 4.120 -0.001 0.000 0.253 133 V C 1.090 177.215 176.094 0.053 0.000 1.083 133 V CA 0.533 62.902 62.300 0.114 0.000 0.993 133 V CB 0.082 31.957 31.823 0.086 0.000 1.111 133 V HN 0.878 nan 8.190 nan 0.000 0.490 134 A N 4.404 127.225 122.820 0.002 0.000 2.014 134 A HA 0.201 4.520 4.320 -0.001 0.000 0.218 134 A C 1.045 178.681 177.584 0.087 0.000 1.163 134 A CA 1.074 53.115 52.037 0.007 0.000 0.652 134 A CB 0.032 18.970 19.000 -0.104 0.000 0.808 134 A HN 0.909 nan 8.150 nan 0.000 0.449 135 S N -2.433 113.337 115.700 0.118 0.000 2.552 135 S HA 0.577 5.046 4.470 -0.001 0.000 0.272 135 S C -0.763 173.916 174.600 0.131 0.000 1.150 135 S CA -0.080 58.200 58.200 0.134 0.000 0.849 135 S CB 1.303 64.613 63.200 0.183 0.000 1.113 135 S HN 0.669 nan 8.310 nan 0.000 0.458 136 S N 0.843 116.601 115.700 0.097 0.000 2.720 136 S HA 0.646 5.115 4.470 -0.001 0.000 0.278 136 S C -1.694 172.940 174.600 0.058 0.000 1.172 136 S CA -0.467 57.780 58.200 0.080 0.000 1.019 136 S CB 0.775 63.998 63.200 0.038 0.000 1.049 136 S HN 0.961 nan 8.310 nan 0.000 0.483 137 V N 4.987 124.948 119.914 0.078 0.000 2.482 137 V HA 0.421 4.540 4.120 -0.001 0.000 0.295 137 V C -0.090 176.009 176.094 0.009 0.000 1.026 137 V CA -0.830 61.509 62.300 0.064 0.000 0.856 137 V CB 1.621 33.514 31.823 0.118 0.000 1.001 137 V HN 0.895 nan 8.190 nan 0.000 0.424 138 E N 2.507 122.663 120.200 -0.074 0.000 2.413 138 E HA 0.345 4.694 4.350 -0.001 0.000 0.263 138 E C 0.774 177.219 176.600 -0.258 0.000 1.015 138 E CA 0.225 56.502 56.400 -0.204 0.000 0.916 138 E CB 0.921 30.513 29.700 -0.180 0.000 0.947 138 E HN 0.869 nan 8.360 nan 0.000 0.440 139 G N 2.710 111.142 108.800 -0.614 0.000 2.483 139 G HA2 0.055 4.014 3.960 -0.001 0.000 0.248 139 G HA3 0.055 4.014 3.960 -0.001 0.000 0.248 139 G C -0.388 174.239 174.900 -0.455 0.000 1.248 139 G CA -0.508 44.175 45.100 -0.695 0.000 0.838 139 G HN 0.342 nan 8.290 nan 0.000 0.566 140 K N 1.089 121.406 120.400 -0.137 0.000 2.205 140 K HA 0.274 4.593 4.320 -0.001 0.000 0.279 140 K C -0.058 176.540 176.600 -0.003 0.000 1.027 140 K CA -0.208 56.039 56.287 -0.066 0.000 0.932 140 K CB 1.496 33.995 32.500 -0.001 0.000 1.032 140 K HN 0.282 nan 8.250 nan 0.000 0.466 141 L N 3.084 124.296 121.223 -0.019 0.000 2.334 141 L HA 0.299 4.638 4.340 -0.001 0.000 0.277 141 L C 0.101 176.989 176.870 0.030 0.000 1.075 141 L CA -0.410 54.449 54.840 0.031 0.000 0.804 141 L CB 0.995 43.058 42.059 0.005 0.000 1.174 141 L HN 0.798 nan 8.230 nan 0.000 0.438 142 D N -0.638 119.789 120.400 0.044 0.000 2.867 142 D HA 0.156 4.795 4.640 -0.001 0.000 0.308 142 D C 0.426 176.750 176.300 0.041 0.000 1.202 142 D CA -0.718 53.303 54.000 0.035 0.000 1.035 142 D CB 0.883 41.704 40.800 0.035 0.000 1.427 142 D HN 0.391 nan 8.370 nan 0.000 0.570 143 E N -0.733 119.491 120.200 0.039 0.000 2.110 143 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 143 E C 1.150 177.788 176.600 0.063 0.000 0.988 143 E CA 1.295 57.721 56.400 0.044 0.000 0.804 143 E CB 0.080 29.803 29.700 0.038 0.000 0.745 143 E HN 0.334 nan 8.360 nan 0.000 0.458 144 K N -0.275 120.165 120.400 0.067 0.000 2.393 144 K HA 0.131 4.450 4.320 -0.001 0.000 0.193 144 K C -0.173 176.467 176.600 0.067 0.000 1.026 144 K CA 0.098 56.441 56.287 0.094 0.000 1.064 144 K CB 0.494 33.047 32.500 0.088 0.000 0.833 144 K HN -0.019 nan 8.250 nan 0.000 0.521 145 N N 0.992 119.722 118.700 0.049 0.000 2.716 145 N HA 0.026 4.766 4.740 -0.001 0.000 0.253 145 N C -0.226 175.322 175.510 0.065 0.000 1.170 145 N CA 0.080 53.148 53.050 0.029 0.000 0.807 145 N CB 1.822 40.334 38.487 0.042 0.000 1.183 145 N HN 0.075 nan 8.380 nan 0.000 0.524 146 T N -2.341 112.253 114.554 0.067 0.000 3.023 146 T HA 0.304 4.653 4.350 -0.001 0.000 0.253 146 T C 0.715 175.456 174.700 0.068 0.000 1.038 146 T CA 0.041 62.182 62.100 0.068 0.000 0.962 146 T CB 0.160 69.073 68.868 0.074 0.000 1.018 146 T HN 0.225 nan 8.240 nan 0.000 0.521 147 I N 2.384 123.003 120.570 0.081 0.000 2.336 147 I HA 0.446 4.616 4.170 -0.001 0.000 0.292 147 I C -2.741 173.450 176.117 0.123 0.000 0.991 147 I CA -2.980 58.370 61.300 0.083 0.000 1.227 147 I CB 1.317 39.367 38.000 0.083 0.000 1.366 147 I HN -0.146 nan 8.210 nan 0.000 0.466 148 P HA 0.092 nan 4.420 nan 0.000 0.267 148 P C -0.974 176.310 177.300 -0.026 0.000 1.200 148 P CA 0.541 63.623 63.100 -0.031 0.000 0.772 148 P CB 0.372 32.030 31.700 -0.071 0.000 0.855 149 H N -1.395 117.520 119.070 -0.260 0.000 3.094 149 H HA 0.476 5.031 4.556 -0.001 0.000 0.346 149 H C -1.572 173.494 175.328 -0.438 0.000 1.238 149 H CA -0.826 54.992 56.048 -0.382 0.000 1.209 149 H CB 0.470 29.935 29.762 -0.496 0.000 1.911 149 H HN 0.152 nan 8.280 nan 0.000 0.540 150 T N 2.746 117.073 114.554 -0.379 0.000 2.841 150 T HA 0.324 4.673 4.350 -0.001 0.000 0.285 150 T C -0.517 173.985 174.700 -0.329 0.000 0.991 150 T CA -0.561 61.327 62.100 -0.353 0.000 0.966 150 T CB 0.522 69.282 68.868 -0.180 0.000 0.962 150 T HN 0.293 nan 8.240 nan 0.000 0.438 151 F N 3.339 123.238 119.950 -0.084 0.000 2.462 151 F HA 0.323 4.849 4.527 -0.001 0.000 0.360 151 F C 0.533 176.345 175.800 0.019 0.000 1.134 151 F CA -0.998 56.960 58.000 -0.070 0.000 1.148 151 F CB -0.106 38.770 39.000 -0.207 0.000 1.147 151 F HN 0.247 nan 8.300 nan 0.000 0.550 152 L N 4.197 125.544 121.223 0.207 0.000 2.312 152 L HA 0.311 4.650 4.340 -0.001 0.000 0.281 152 L C 0.104 177.125 176.870 0.251 0.000 1.070 152 L CA -0.420 54.535 54.840 0.192 0.000 0.805 152 L CB 1.044 43.191 42.059 0.147 0.000 1.174 152 L HN 0.591 nan 8.230 nan 0.000 0.434 153 H N 4.920 124.039 119.070 0.081 0.000 2.638 153 H HA 0.460 5.015 4.556 -0.001 0.000 0.317 153 H C -1.298 174.002 175.328 -0.045 0.000 1.006 153 H CA -0.840 55.157 56.048 -0.085 0.000 1.222 153 H CB 1.189 30.906 29.762 -0.074 0.000 1.419 153 H HN 0.466 nan 8.280 nan 0.000 0.489 154 L N 7.219 128.340 121.223 -0.171 0.000 2.296 154 L HA 0.398 4.737 4.340 -0.001 0.000 0.286 154 L C -0.165 176.694 176.870 -0.019 0.000 1.023 154 L CA -0.712 54.098 54.840 -0.051 0.000 0.812 154 L CB 1.852 43.900 42.059 -0.018 0.000 1.223 154 L HN 0.536 nan 8.230 nan 0.000 0.421 155 I N 2.914 123.512 120.570 0.046 0.000 2.437 155 I HA 0.367 4.536 4.170 -0.001 0.000 0.298 155 I C 0.429 176.665 176.117 0.197 0.000 0.984 155 I CA -0.735 60.646 61.300 0.134 0.000 1.214 155 I CB 1.593 39.567 38.000 -0.043 0.000 1.365 155 I HN 0.631 nan 8.210 nan 0.000 0.469 156 R N 5.507 125.952 120.500 -0.090 0.000 2.489 156 R HA 0.141 4.480 4.340 -0.001 0.000 0.287 156 R C -0.101 175.983 176.300 -0.360 0.000 1.053 156 R CA -0.064 55.600 56.100 -0.725 0.000 1.036 156 R CB 0.626 30.458 30.300 -0.780 0.000 0.966 156 R HN 0.601 nan 8.270 nan 0.000 0.432 157 K N 0.000 120.184 120.400 -0.361 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 157 K CB 0.000 32.428 32.500 -0.121 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543